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 2uuk_1_B DATA FIRST_RESID 16 DATA SEQUENCE IVEGSDAEIG MSPWQVMLFR KPQELLcGAS 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 0.000 176.145 176.117 0.046 0.000 1.063 16 I CA 0.000 61.328 61.300 0.047 0.000 1.566 16 I CB 0.000 38.012 38.000 0.021 0.000 1.214 17 V N 5.587 125.534 119.914 0.055 0.000 2.439 17 V HA 0.423 4.543 4.120 0.001 0.000 0.282 17 V C 0.780 176.904 176.094 0.051 0.000 1.039 17 V CA -0.295 62.035 62.300 0.049 0.000 0.913 17 V CB 1.257 33.110 31.823 0.050 0.000 0.983 17 V HN 0.867 nan 8.190 nan 0.000 0.460 18 E N 1.754 121.977 120.200 0.039 0.000 2.513 18 E HA -0.181 4.169 4.350 0.001 0.000 0.257 18 E C 0.577 177.201 176.600 0.040 0.000 1.098 18 E CA 0.961 57.382 56.400 0.035 0.000 0.752 18 E CB -1.148 28.575 29.700 0.038 0.000 1.324 18 E HN 0.996 nan 8.360 nan 0.000 0.403 19 G N -0.135 108.685 108.800 0.033 0.000 2.782 19 G HA2 0.708 4.668 3.960 0.001 0.000 0.201 19 G HA3 0.708 4.668 3.960 0.001 0.000 0.201 19 G C -0.033 174.874 174.900 0.012 0.000 1.374 19 G CA 0.402 45.517 45.100 0.025 0.000 1.039 19 G HN 0.358 nan 8.290 nan 0.000 0.576 20 S N -1.335 114.365 115.700 0.000 0.000 2.638 20 S HA 0.479 4.950 4.470 0.001 0.000 0.274 20 S C -1.777 172.814 174.600 -0.016 0.000 1.157 20 S CA -0.889 57.310 58.200 -0.002 0.000 0.826 20 S CB 1.850 65.052 63.200 0.004 0.000 1.139 20 S HN 0.358 nan 8.310 nan 0.000 0.474 21 D N 1.719 122.115 120.400 -0.007 0.000 2.458 21 D HA 0.482 5.122 4.640 0.001 0.000 0.243 21 D C 0.599 176.906 176.300 0.011 0.000 1.146 21 D CA 0.456 54.454 54.000 -0.004 0.000 0.877 21 D CB 0.690 41.508 40.800 0.030 0.000 1.176 21 D HN 0.863 nan 8.370 nan 0.000 0.461 22 A N 3.004 125.828 122.820 0.007 0.000 2.466 22 A HA 0.100 4.421 4.320 0.001 0.000 0.238 22 A C 0.547 178.188 177.584 0.096 0.000 1.074 22 A CA -0.221 51.828 52.037 0.021 0.000 0.774 22 A CB 0.158 19.146 19.000 -0.019 0.000 1.015 22 A HN 0.552 nan 8.150 nan 0.000 0.498 23 E N 0.642 120.839 120.200 -0.005 0.000 2.392 23 E HA 0.185 4.536 4.350 0.001 0.000 0.259 23 E C -0.170 176.348 176.600 -0.136 0.000 1.108 23 E CA -0.549 55.819 56.400 -0.055 0.000 0.916 23 E CB 0.439 30.098 29.700 -0.067 0.000 0.989 23 E HN 0.453 nan 8.360 nan 0.000 0.432 24 I N 2.059 122.493 120.570 -0.225 0.000 2.668 24 I HA -0.041 4.130 4.170 0.001 0.000 0.285 24 I C 1.544 177.586 176.117 -0.124 0.000 1.168 24 I CA 1.049 62.200 61.300 -0.249 0.000 1.424 24 I CB -0.570 37.315 38.000 -0.190 0.000 1.377 24 I HN 0.911 nan 8.210 nan 0.000 0.560 25 G N 5.525 114.277 108.800 -0.081 0.000 2.155 25 G HA2 -0.354 3.607 3.960 0.001 0.000 0.257 25 G HA3 -0.354 3.607 3.960 0.001 0.000 0.257 25 G C 1.014 175.743 174.900 -0.285 0.000 0.983 25 G CA 0.651 45.662 45.100 -0.148 0.000 0.676 25 G HN 0.627 nan 8.290 nan 0.000 0.528 26 M N -0.030 119.404 119.600 -0.277 0.000 2.319 26 M HA 0.127 4.607 4.480 0.001 0.000 0.265 26 M C 0.661 176.595 176.300 -0.610 0.000 1.068 26 M CA 1.815 56.900 55.300 -0.359 0.000 1.118 26 M CB 0.208 32.664 32.600 -0.240 0.000 1.395 26 M HN 0.183 nan 8.290 nan 0.000 0.435 27 S N 0.871 116.181 115.700 -0.650 0.000 2.216 27 S HA 0.298 4.768 4.470 0.001 0.000 0.156 27 S C -2.072 171.928 174.600 -0.999 0.000 1.665 27 S CA -0.980 56.605 58.200 -1.025 0.000 1.262 27 S CB 1.031 63.872 63.200 -0.598 0.000 1.207 27 S HN 0.284 nan 8.310 nan 0.000 0.427 28 P HA 0.046 nan 4.420 nan 0.000 0.241 28 P C 0.513 177.641 177.300 -0.286 0.000 1.191 28 P CA 0.285 63.066 63.100 -0.533 0.000 0.771 28 P CB -0.222 31.237 31.700 -0.401 0.000 0.929 29 W N -0.914 120.376 121.300 -0.016 0.000 3.290 29 W HA 0.418 5.079 4.660 0.001 0.000 0.287 29 W C 0.584 177.132 176.519 0.049 0.000 1.288 29 W CA -0.638 56.712 57.345 0.007 0.000 1.725 29 W CB -1.406 28.049 29.460 -0.009 0.000 1.103 29 W HN -0.158 nan 8.180 nan 0.000 0.670 30 Q N 2.006 121.842 119.800 0.059 0.000 2.311 30 Q HA 0.301 4.641 4.340 0.001 0.000 0.272 30 Q C -0.733 175.419 176.000 0.253 0.000 1.012 30 Q CA 0.270 56.160 55.803 0.146 0.000 0.891 30 Q CB 0.938 29.668 28.738 -0.013 0.000 1.201 30 Q HN 0.107 nan 8.270 nan 0.000 0.391 31 V N 5.443 125.538 119.914 0.303 0.000 2.604 31 V HA 0.403 4.524 4.120 0.001 0.000 0.305 31 V C -0.385 175.936 176.094 0.378 0.000 1.043 31 V CA -0.838 61.641 62.300 0.298 0.000 0.888 31 V CB 1.870 33.830 31.823 0.228 0.000 0.995 31 V HN 0.905 nan 8.190 nan 0.000 0.429 32 M N 4.864 124.627 119.600 0.272 0.000 2.113 32 M HA 0.520 5.000 4.480 0.001 0.000 0.352 32 M C -1.189 175.196 176.300 0.142 0.000 1.170 32 M CA -0.812 54.587 55.300 0.165 0.000 1.053 32 M CB 1.109 33.570 32.600 -0.232 0.000 1.601 32 M HN 0.614 nan 8.290 nan 0.000 0.459 33 L N 6.600 127.922 121.223 0.164 0.000 2.315 33 L HA 0.412 4.752 4.340 0.001 0.000 0.283 33 L C -1.741 175.233 176.870 0.173 0.000 1.089 33 L CA 0.425 55.350 54.840 0.142 0.000 0.833 33 L CB 0.401 42.522 42.059 0.103 0.000 1.170 33 L HN 0.644 nan 8.230 nan 0.000 0.442 34 F N 5.415 125.358 119.950 -0.013 0.000 2.493 34 F HA 0.496 5.024 4.527 0.001 0.000 0.329 34 F C 0.065 175.850 175.800 -0.025 0.000 1.126 34 F CA -0.713 57.267 58.000 -0.033 0.000 0.937 34 F CB 0.831 39.799 39.000 -0.053 0.000 1.146 34 F HN 0.483 nan 8.300 nan 0.000 0.442 35 R N 5.111 125.315 120.500 -0.494 0.000 2.438 35 R HA 0.175 4.516 4.340 0.001 0.000 0.287 35 R C 0.798 176.799 176.300 -0.498 0.000 1.077 35 R CA -0.168 55.707 56.100 -0.375 0.000 1.034 35 R CB 0.994 31.117 30.300 -0.295 0.000 0.993 35 R HN 0.830 nan 8.270 nan 0.000 0.459 36 K N 2.749 123.019 120.400 -0.217 0.000 2.439 36 K HA 0.044 4.364 4.320 0.001 0.000 0.197 36 K C -1.377 175.136 176.600 -0.145 0.000 1.041 36 K CA 0.019 56.230 56.287 -0.127 0.000 0.970 36 K CB -0.547 31.927 32.500 -0.043 0.000 0.773 36 K HN 0.566 nan 8.250 nan 0.000 0.479 37 P HA -0.110 nan 4.420 nan 0.000 0.264 37 P C -0.682 176.493 177.300 -0.207 0.000 1.179 37 P CA 0.561 63.590 63.100 -0.118 0.000 0.763 37 P CB 0.434 32.080 31.700 -0.090 0.000 0.806 38 Q N 2.209 121.885 119.800 -0.207 0.000 2.263 38 Q HA 0.078 4.419 4.340 0.001 0.000 0.270 38 Q C 0.522 176.278 176.000 -0.408 0.000 1.104 38 Q CA 0.633 56.193 55.803 -0.405 0.000 0.909 38 Q CB 0.254 28.956 28.738 -0.059 0.000 1.214 38 Q HN 0.529 nan 8.270 nan 0.000 0.400 39 E N 1.671 121.458 120.200 -0.687 0.000 2.423 39 E HA 0.290 4.641 4.350 0.001 0.000 0.280 39 E C -1.384 175.053 176.600 -0.272 0.000 1.030 39 E CA -1.073 55.142 56.400 -0.308 0.000 0.812 39 E CB 0.699 30.301 29.700 -0.164 0.000 1.313 39 E HN 0.267 nan 8.360 nan 0.000 0.456 40 L N 2.087 123.303 121.223 -0.012 0.000 2.513 40 L HA 0.110 4.450 4.340 0.001 0.000 0.272 40 L C -0.114 176.767 176.870 0.019 0.000 1.187 40 L CA 0.431 55.310 54.840 0.066 0.000 0.895 40 L CB 0.211 42.329 42.059 0.098 0.000 1.147 40 L HN 0.803 nan 8.230 nan 0.000 0.483 41 L N 3.785 125.027 121.223 0.032 0.000 2.388 41 L HA 0.218 4.559 4.340 0.001 0.000 0.209 41 L C 0.335 177.243 176.870 0.064 0.000 1.061 41 L CA 0.184 55.039 54.840 0.026 0.000 0.834 41 L CB 0.296 42.355 42.059 -0.001 0.000 1.029 41 L HN 0.662 nan 8.230 nan 0.000 0.473 42 c N -2.027 116.634 118.600 0.102 0.000 3.176 42 c HA 0.515 5.085 4.570 0.001 0.000 0.343 42 c C 0.291 174.490 174.090 0.182 0.000 1.332 42 c CA -1.105 55.291 56.329 0.113 0.000 1.200 42 c CB 0.881 43.418 42.510 0.046 0.000 1.440 42 c HN 0.423 nan 8.230 nan 0.000 0.458 43 G N 0.247 109.162 108.800 0.192 0.000 2.535 43 G HA2 0.902 4.863 3.960 0.001 0.000 0.303 43 G HA3 0.902 4.863 3.960 0.001 0.000 0.303 43 G C -0.529 174.482 174.900 0.184 0.000 1.237 43 G CA 0.451 45.692 45.100 0.235 0.000 0.986 43 G HN 1.788 nan 8.290 nan 0.000 0.494 44 A N -1.029 121.918 122.820 0.212 0.000 2.511 44 A HA 0.832 5.152 4.320 0.001 0.000 0.293 44 A C -0.448 177.273 177.584 0.228 0.000 1.098 44 A CA 0.168 52.324 52.037 0.198 0.000 0.643 44 A CB 0.933 20.042 19.000 0.183 0.000 1.302 44 A HN 2.126 nan 8.150 nan 0.000 0.446 45 S N -0.736 115.100 115.700 0.226 0.000 2.564 45 S HA 0.688 5.159 4.470 0.001 0.000 0.274 45 S C -1.295 173.448 174.600 0.239 0.000 1.124 45 S CA -0.578 57.775 58.200 0.255 0.000 0.869 45 S CB 1.426 64.766 63.200 0.233 0.000 1.105 45 S HN 1.822 nan 8.310 nan 0.000 0.472 46 L N 2.961 124.340 121.223 0.260 0.000 2.278 46 L HA 0.552 4.893 4.340 0.001 0.000 0.287 46 L C 0.530 177.508 176.870 0.179 0.000 1.072 46 L CA -0.349 54.627 54.840 0.227 0.000 0.819 46 L CB 0.463 42.652 42.059 0.217 0.000 1.176 46 L HN 0.861 nan 8.230 nan 0.000 0.435 47 I N 1.099 121.780 120.570 0.186 0.000 4.139 47 I HA 0.415 4.586 4.170 0.001 0.000 0.335 47 I C 0.330 176.538 176.117 0.152 0.000 1.327 47 I CA 0.280 61.658 61.300 0.130 0.000 1.112 47 I CB 0.084 38.158 38.000 0.123 0.000 1.058 47 I HN 0.599 nan 8.210 nan 0.000 0.396 48 S N 0.405 116.250 115.700 0.243 0.000 2.683 48 S HA 0.167 4.637 4.470 0.001 0.000 0.269 48 S C -0.109 174.734 174.600 0.405 0.000 1.165 48 S CA 0.002 58.391 58.200 0.315 0.000 0.840 48 S CB 0.743 64.128 63.200 0.309 0.000 1.169 48 S HN 0.255 nan 8.310 nan 0.000 0.490 49 D N 0.022 120.654 120.400 0.388 0.000 2.350 49 D HA 0.021 4.662 4.640 0.001 0.000 0.216 49 D C 1.123 177.496 176.300 0.122 0.000 0.968 49 D CA 0.612 54.742 54.000 0.217 0.000 0.894 49 D CB -0.100 40.620 40.800 -0.133 0.000 0.909 49 D HN 0.416 nan 8.370 nan 0.000 0.520 50 R N -1.698 118.870 120.500 0.113 0.000 2.541 50 R HA 0.169 4.509 4.340 0.001 0.000 0.332 50 R C -0.689 175.463 176.300 -0.247 0.000 0.951 50 R CA -0.193 55.855 56.100 -0.088 0.000 1.136 50 R CB 0.426 30.618 30.300 -0.181 0.000 1.449 50 R HN 0.116 nan 8.270 nan 0.000 0.531 51 W N 0.537 121.899 121.300 0.104 0.000 2.702 51 W HA 0.519 5.180 4.660 0.001 0.000 0.331 51 W C -0.440 176.148 176.519 0.116 0.000 1.049 51 W CA -0.690 56.715 57.345 0.099 0.000 1.230 51 W CB 1.847 31.350 29.460 0.071 0.000 1.408 51 W HN -0.403 nan 8.180 nan 0.000 0.492 52 V N 4.682 124.813 119.914 0.361 0.000 2.588 52 V HA 0.437 4.557 4.120 0.001 0.000 0.304 52 V C -0.950 175.320 176.094 0.294 0.000 1.042 52 V CA -1.047 61.417 62.300 0.274 0.000 0.877 52 V CB 1.624 33.566 31.823 0.199 0.000 0.996 52 V HN 0.346 nan 8.190 nan 0.000 0.425 53 L N 4.350 125.725 121.223 0.253 0.000 2.317 53 L HA 0.883 5.224 4.340 0.001 0.000 0.281 53 L C -0.010 176.983 176.870 0.205 0.000 1.024 53 L CA 0.947 55.932 54.840 0.242 0.000 0.810 53 L CB 1.818 44.008 42.059 0.219 0.000 1.240 53 L HN 0.861 nan 8.230 nan 0.000 0.427 54 T N 2.778 117.445 114.554 0.188 0.000 2.647 54 T HA 0.813 5.164 4.350 0.001 0.000 0.295 54 T C -1.317 173.431 174.700 0.082 0.000 1.126 54 T CA -0.050 62.126 62.100 0.126 0.000 1.040 54 T CB 1.164 70.090 68.868 0.097 0.000 1.472 54 T HN 0.854 nan 8.240 nan 0.000 0.500 55 A N 0.595 123.410 122.820 -0.008 0.000 2.327 55 A HA 0.710 5.031 4.320 0.001 0.000 0.283 55 A C 1.498 178.976 177.584 -0.176 0.000 1.127 55 A CA 0.271 52.257 52.037 -0.084 0.000 0.810 55 A CB 0.248 19.135 19.000 -0.190 0.000 1.066 55 A HN 1.183 nan 8.150 nan 0.000 0.492 56 A N 1.290 123.951 122.820 -0.265 0.000 1.940 56 A HA -0.183 4.138 4.320 0.001 0.000 0.219 56 A C 1.790 179.157 177.584 -0.363 0.000 1.176 56 A CA 1.850 53.595 52.037 -0.488 0.000 0.631 56 A CB -1.005 17.276 19.000 -1.198 0.000 0.814 56 A HN 1.103 nan 8.150 nan 0.000 0.446 57 H N -1.870 117.086 119.070 -0.190 0.000 2.546 57 H HA -0.046 4.511 4.556 0.001 0.000 0.277 57 H C 1.730 177.082 175.328 0.041 0.000 1.004 57 H CA 1.242 57.325 56.048 0.059 0.000 1.231 57 H CB -0.728 29.145 29.762 0.186 0.000 1.382 57 H HN 0.422 nan 8.280 nan 0.000 0.580 58 c N 1.205 119.604 118.600 -0.334 0.000 2.432 58 c HA 0.165 4.736 4.570 0.001 0.000 0.280 58 c C 1.518 175.571 174.090 -0.062 0.000 1.353 58 c CA -0.017 56.200 56.329 -0.186 0.000 1.766 58 c CB -0.706 41.699 42.510 -0.176 0.000 1.924 58 c HN 0.362 nan 8.230 nan 0.000 0.509 59 L N -0.588 120.601 121.223 -0.057 0.000 2.332 59 L HA 0.429 4.770 4.340 0.001 0.000 0.269 59 L C 0.381 177.238 176.870 -0.023 0.000 1.016 59 L CA -0.048 54.772 54.840 -0.033 0.000 0.809 59 L CB 1.075 43.116 42.059 -0.030 0.000 1.280 59 L HN -0.076 nan 8.230 nan 0.000 0.447 60 T N -1.262 113.266 114.554 -0.043 0.000 2.912 60 T HA 0.164 4.514 4.350 0.001 0.000 0.280 60 T C 0.822 175.494 174.700 -0.046 0.000 0.989 60 T CA -0.334 61.738 62.100 -0.048 0.000 0.995 60 T CB 1.276 70.116 68.868 -0.046 0.000 1.077 60 T HN 0.640 nan 8.240 nan 0.000 0.531 61 E N 1.431 121.597 120.200 -0.056 0.000 2.097 61 E HA -0.118 4.232 4.350 0.001 0.000 0.196 61 E C 1.543 178.119 176.600 -0.039 0.000 1.000 61 E CA 1.562 57.930 56.400 -0.054 0.000 0.804 61 E CB -0.076 29.581 29.700 -0.073 0.000 0.740 61 E HN 0.453 nan 8.360 nan 0.000 0.454 62 N N 0.621 119.298 118.700 -0.039 0.000 2.461 62 N HA -0.041 4.700 4.740 0.001 0.000 0.188 62 N C 0.102 175.594 175.510 -0.029 0.000 1.134 62 N CA 0.397 53.428 53.050 -0.031 0.000 0.878 62 N CB 0.274 38.742 38.487 -0.031 0.000 0.972 62 N HN 0.132 nan 8.380 nan 0.000 0.456 63 D N -0.148 120.232 120.400 -0.033 0.000 2.333 63 D HA 0.128 4.768 4.640 0.001 0.000 0.208 63 D C 0.411 176.688 176.300 -0.038 0.000 0.984 63 D CA 0.444 54.420 54.000 -0.039 0.000 0.873 63 D CB 0.678 41.451 40.800 -0.044 0.000 0.935 63 D HN 0.246 nan 8.370 nan 0.000 0.521 64 L N -0.563 120.649 121.223 -0.019 0.000 2.327 64 L HA 0.579 4.920 4.340 0.001 0.000 0.258 64 L C -0.576 176.318 176.870 0.039 0.000 1.024 64 L CA -1.010 53.832 54.840 0.003 0.000 0.825 64 L CB 2.002 44.066 42.059 0.009 0.000 1.386 64 L HN -0.342 nan 8.230 nan 0.000 0.417 65 L N 0.878 122.157 121.223 0.093 0.000 2.350 65 L HA 0.791 5.131 4.340 0.001 0.000 0.260 65 L C -0.729 176.212 176.870 0.118 0.000 1.015 65 L CA -1.201 53.703 54.840 0.107 0.000 0.821 65 L CB 2.443 44.588 42.059 0.143 0.000 1.370 65 L HN 0.443 nan 8.230 nan 0.000 0.416 66 V N -0.775 119.189 119.914 0.085 0.000 2.513 66 V HA 0.670 4.790 4.120 0.001 0.000 0.299 66 V C -0.575 175.553 176.094 0.057 0.000 1.035 66 V CA -0.660 61.691 62.300 0.086 0.000 0.889 66 V CB 1.531 33.408 31.823 0.089 0.000 0.988 66 V HN 0.741 nan 8.190 nan 0.000 0.440 67 R N 4.942 125.466 120.500 0.039 0.000 2.439 67 R HA 0.766 5.106 4.340 0.001 0.000 0.310 67 R C -1.110 175.212 176.300 0.035 0.000 0.955 67 R CA -0.503 55.587 56.100 -0.017 0.000 0.853 67 R CB 2.041 32.248 30.300 -0.155 0.000 1.171 67 R HN 0.791 nan 8.270 nan 0.000 0.449 68 I N 0.457 121.063 120.570 0.060 0.000 2.646 68 I HA 0.460 4.630 4.170 0.001 0.000 0.299 68 I C 0.970 177.145 176.117 0.097 0.000 1.036 68 I CA -0.727 60.640 61.300 0.111 0.000 1.074 68 I CB 2.147 40.225 38.000 0.130 0.000 1.258 68 I HN 0.877 nan 8.210 nan 0.000 0.430 69 G N 3.201 112.077 108.800 0.127 0.000 2.143 69 G HA2 -0.217 3.743 3.960 0.001 0.000 0.249 69 G HA3 -0.217 3.743 3.960 0.001 0.000 0.249 69 G C 0.114 175.066 174.900 0.088 0.000 0.981 69 G CA -0.264 44.907 45.100 0.119 0.000 0.665 69 G HN 0.600 nan 8.290 nan 0.000 0.528 70 K N -1.224 119.266 120.400 0.150 0.000 2.098 70 K HA 0.588 4.909 4.320 0.001 0.000 0.257 70 K C 0.769 177.599 176.600 0.383 0.000 0.999 70 K CA -0.215 56.170 56.287 0.162 0.000 0.924 70 K CB 1.147 33.654 32.500 0.013 0.000 1.028 70 K HN 0.336 nan 8.250 nan 0.000 0.466 71 H N -0.467 118.715 119.070 0.186 0.000 1.920 71 H HA 0.116 4.672 4.556 0.001 0.000 0.186 71 H C 0.071 175.586 175.328 0.312 0.000 0.924 71 H CA 0.195 56.376 56.048 0.222 0.000 1.039 71 H CB 0.208 30.000 29.762 0.049 0.000 1.126 71 H HN 0.475 nan 8.280 nan 0.000 0.379 72 S N 1.030 116.781 115.700 0.086 0.000 2.552 72 S HA -0.009 4.462 4.470 0.001 0.000 0.289 72 S C 1.523 176.077 174.600 -0.078 0.000 1.304 72 S CA 0.138 58.336 58.200 -0.003 0.000 1.063 72 S CB 0.478 63.661 63.200 -0.028 0.000 0.848 72 S HN 0.543 nan 8.310 nan 0.000 0.499 73 R N 2.178 122.628 120.500 -0.084 0.000 2.062 73 R HA -0.077 4.264 4.340 0.001 0.000 0.231 73 R C 2.060 178.184 176.300 -0.293 0.000 1.136 73 R CA 2.147 58.041 56.100 -0.343 0.000 0.948 73 R CB -0.659 29.614 30.300 -0.045 0.000 0.845 73 R HN 0.847 nan 8.270 nan 0.000 0.430 74 T N -2.010 112.465 114.554 -0.132 0.000 3.014 74 T HA 0.172 4.522 4.350 0.001 0.000 0.250 74 T C 1.010 175.662 174.700 -0.080 0.000 1.060 74 T CA -0.446 61.602 62.100 -0.087 0.000 1.040 74 T CB 0.074 68.928 68.868 -0.024 0.000 0.971 74 T HN 0.014 nan 8.240 nan 0.000 0.497 75 R N 0.339 120.789 120.500 -0.084 0.000 2.531 75 R HA 0.301 4.642 4.340 0.001 0.000 0.273 75 R C -0.282 175.980 176.300 -0.064 0.000 1.070 75 R CA -0.500 55.567 56.100 -0.054 0.000 1.112 75 R CB 0.429 30.698 30.300 -0.051 0.000 1.049 75 R HN 0.349 nan 8.270 nan 0.000 0.508 76 Y N 2.248 122.470 120.300 -0.130 0.000 2.488 76 Y HA 0.365 4.916 4.550 0.001 0.000 0.385 76 Y C -0.385 175.448 175.900 -0.112 0.000 1.371 76 Y CA -0.416 57.599 58.100 -0.143 0.000 1.712 76 Y CB 0.629 39.015 38.460 -0.124 0.000 1.715 76 Y HN 0.642 nan 8.280 nan 0.000 0.607 77 R N 1.219 121.303 120.500 -0.692 0.000 2.563 77 R HA 0.205 4.545 4.340 0.001 0.000 0.262 77 R C -1.048 175.093 176.300 -0.266 0.000 1.128 77 R CA -0.211 55.602 56.100 -0.479 0.000 0.969 77 R CB 0.516 30.701 30.300 -0.191 0.000 1.251 77 R HN 0.863 nan 8.270 nan 0.000 0.442 78 N N 2.021 120.615 118.700 -0.177 0.000 2.909 78 N HA -0.206 4.535 4.740 0.001 0.000 0.242 78 N C 0.103 175.542 175.510 -0.118 0.000 0.975 78 N CA 2.016 55.007 53.050 -0.098 0.000 0.921 78 N CB -1.082 37.364 38.487 -0.068 0.000 1.112 78 N HN 0.651 nan 8.380 nan 0.000 0.581 79 I N -0.326 120.124 120.570 -0.200 0.000 3.746 79 I HA 0.033 4.203 4.170 0.001 0.000 0.262 79 I C 0.990 177.022 176.117 -0.141 0.000 1.153 79 I CA -0.173 60.985 61.300 -0.237 0.000 1.395 79 I CB 0.103 37.834 38.000 -0.448 0.000 1.589 79 I HN 0.120 nan 8.210 nan 0.000 0.441 80 E N 3.118 123.204 120.200 -0.190 0.000 2.349 80 E HA 0.294 4.645 4.350 0.001 0.000 0.262 80 E C -0.781 175.798 176.600 -0.036 0.000 1.088 80 E CA -0.505 55.834 56.400 -0.102 0.000 0.899 80 E CB 0.937 30.548 29.700 -0.149 0.000 1.044 80 E HN -0.068 nan 8.360 nan 0.000 0.420 81 K N 2.115 122.528 120.400 0.022 0.000 2.378 81 K HA 0.468 4.788 4.320 0.001 0.000 0.252 81 K C -0.669 175.962 176.600 0.052 0.000 0.931 81 K CA -0.644 55.675 56.287 0.053 0.000 0.794 81 K CB 1.801 34.342 32.500 0.069 0.000 1.181 81 K HN 0.566 nan 8.250 nan 0.000 0.425 82 I N 1.599 122.203 120.570 0.057 0.000 2.378 82 I HA 0.284 4.454 4.170 0.001 0.000 0.291 82 I C -0.177 175.959 176.117 0.032 0.000 0.992 82 I CA -0.541 60.781 61.300 0.037 0.000 1.154 82 I CB 1.845 39.861 38.000 0.027 0.000 1.315 82 I HN 0.340 nan 8.210 nan 0.000 0.448 83 S N 6.608 122.327 115.700 0.033 0.000 2.526 83 S HA 0.629 5.099 4.470 0.001 0.000 0.293 83 S C -0.359 174.252 174.600 0.018 0.000 1.092 83 S CA -0.811 57.403 58.200 0.023 0.000 0.980 83 S CB 2.142 65.358 63.200 0.026 0.000 1.048 83 S HN 0.463 nan 8.310 nan 0.000 0.483 84 M N 2.275 121.876 119.600 0.002 0.000 2.291 84 M HA 0.444 4.924 4.480 0.001 0.000 0.324 84 M C -0.835 175.452 176.300 -0.022 0.000 1.148 84 M CA -0.404 54.892 55.300 -0.006 0.000 1.104 84 M CB 0.539 33.131 32.600 -0.014 0.000 1.483 84 M HN 0.383 nan 8.290 nan 0.000 0.467 85 L N 1.296 122.503 121.223 -0.027 0.000 2.289 85 L HA 0.242 4.583 4.340 0.001 0.000 0.285 85 L C 1.077 177.904 176.870 -0.070 0.000 1.049 85 L CA -0.130 54.681 54.840 -0.049 0.000 0.804 85 L CB 1.267 43.303 42.059 -0.038 0.000 1.195 85 L HN 0.832 nan 8.230 nan 0.000 0.428 86 E N 2.315 122.456 120.200 -0.099 0.000 2.086 86 E HA -0.044 4.307 4.350 0.001 0.000 0.190 86 E C 0.021 176.541 176.600 -0.133 0.000 0.975 86 E CA 0.815 57.152 56.400 -0.105 0.000 0.813 86 E CB 0.607 30.237 29.700 -0.117 0.000 0.768 86 E HN 0.445 nan 8.360 nan 0.000 0.457 87 K N -0.266 120.033 120.400 -0.168 0.000 2.598 87 K HA 0.369 4.690 4.320 0.001 0.000 0.271 87 K C -1.922 174.495 176.600 -0.305 0.000 0.947 87 K CA -0.321 55.792 56.287 -0.290 0.000 0.854 87 K CB 1.227 33.480 32.500 -0.412 0.000 1.401 87 K HN 0.000 nan 8.250 nan 0.000 0.415 88 I N 3.981 124.329 120.570 -0.369 0.000 2.392 88 I HA 0.399 4.569 4.170 0.001 0.000 0.295 88 I C -0.906 174.963 176.117 -0.413 0.000 0.985 88 I CA -0.831 60.342 61.300 -0.212 0.000 1.221 88 I CB 1.050 38.995 38.000 -0.093 0.000 1.366 88 I HN 0.520 nan 8.210 nan 0.000 0.467 89 Y N 6.261 126.663 120.300 0.170 0.000 2.326 89 Y HA 0.544 5.094 4.550 0.001 0.000 0.331 89 Y C -0.137 175.998 175.900 0.392 0.000 0.962 89 Y CA -0.590 57.668 58.100 0.263 0.000 1.167 89 Y CB 1.171 39.799 38.460 0.280 0.000 1.148 89 Y HN 0.303 nan 8.280 nan 0.000 0.463 90 I N 3.079 123.882 120.570 0.388 0.000 2.437 90 I HA 0.182 4.352 4.170 0.001 0.000 0.298 90 I C 0.360 176.573 176.117 0.160 0.000 0.984 90 I CA -0.994 60.446 61.300 0.233 0.000 1.214 90 I CB 0.932 39.007 38.000 0.125 0.000 1.365 90 I HN 0.603 nan 8.210 nan 0.000 0.469 91 H N 8.015 126.859 119.070 -0.376 0.000 3.125 91 H HA 0.013 4.570 4.556 0.001 0.000 0.310 91 H C -1.610 173.620 175.328 -0.163 0.000 0.980 91 H CA -0.773 54.831 56.048 -0.739 0.000 1.422 91 H CB 1.231 30.479 29.762 -0.857 0.000 1.432 91 H HN 0.352 nan 8.280 nan 0.000 0.577 92 P HA -0.067 nan 4.420 nan 0.000 0.226 92 P C 0.496 177.897 177.300 0.169 0.000 1.153 92 P CA 1.073 64.236 63.100 0.105 0.000 0.777 92 P CB 0.296 32.042 31.700 0.077 0.000 0.794 93 R N -1.857 118.798 120.500 0.258 0.000 2.509 93 R HA 0.122 4.463 4.340 0.001 0.000 0.300 93 R C 0.207 176.564 176.300 0.094 0.000 0.985 93 R CA -0.677 55.520 56.100 0.161 0.000 1.092 93 R CB -0.275 30.109 30.300 0.140 0.000 1.237 93 R HN 0.093 nan 8.270 nan 0.000 0.546 94 Y N 2.679 122.995 120.300 0.026 0.000 2.804 94 Y HA -0.080 4.470 4.550 0.001 0.000 0.338 94 Y C 0.132 176.042 175.900 0.018 0.000 1.252 94 Y CA -0.451 57.657 58.100 0.013 0.000 1.576 94 Y CB -0.003 38.519 38.460 0.103 0.000 1.223 94 Y HN -0.094 nan 8.280 nan 0.000 0.536 95 N N 8.547 127.057 118.700 -0.317 0.000 3.229 95 N HA 0.021 4.762 4.740 0.001 0.000 0.275 95 N C -0.283 174.863 175.510 -0.607 0.000 1.225 95 N CA -0.557 52.212 53.050 -0.468 0.000 1.119 95 N CB -0.315 38.000 38.487 -0.288 0.000 1.392 95 N HN 0.771 nan 8.380 nan 0.000 0.520 96 W N 2.950 123.731 121.300 -0.864 0.000 2.264 96 W HA 0.149 4.810 4.660 0.001 0.000 0.445 96 W C 0.874 177.189 176.519 -0.340 0.000 0.720 96 W CA -0.586 56.355 57.345 -0.674 0.000 2.352 96 W CB -0.888 28.183 29.460 -0.647 0.000 0.851 96 W HN 0.496 nan 8.180 nan 0.000 0.582 97 E N 3.058 123.057 120.200 -0.335 0.000 2.464 97 E HA -0.392 3.959 4.350 0.001 0.000 0.250 97 E C 1.072 177.467 176.600 -0.343 0.000 1.063 97 E CA 3.314 59.538 56.400 -0.292 0.000 1.155 97 E CB -0.293 29.245 29.700 -0.270 0.000 1.041 97 E HN 0.495 nan 8.360 nan 0.000 0.495 98 N N -1.353 117.128 118.700 -0.365 0.000 2.142 98 N HA 0.078 4.819 4.740 0.001 0.000 0.233 98 N C 0.042 175.298 175.510 -0.423 0.000 1.335 98 N CA 0.471 53.210 53.050 -0.519 0.000 0.837 98 N CB -0.142 38.084 38.487 -0.434 0.000 1.238 98 N HN 0.360 nan 8.380 nan 0.000 0.501 99 L N -0.390 120.700 121.223 -0.221 0.000 3.843 99 L HA -0.237 4.103 4.340 0.001 0.000 0.411 99 L C -0.500 176.452 176.870 0.138 0.000 1.205 99 L CA 0.723 55.603 54.840 0.067 0.000 0.945 99 L CB -1.964 40.221 42.059 0.211 0.000 1.929 99 L HN 0.229 nan 8.230 nan 0.000 0.934 100 D N 1.642 122.045 120.400 0.005 0.000 2.488 100 D HA 0.141 4.782 4.640 0.001 0.000 0.238 100 D C 0.951 177.283 176.300 0.054 0.000 1.138 100 D CA 0.510 54.525 54.000 0.026 0.000 0.873 100 D CB 0.411 41.179 40.800 -0.053 0.000 1.183 100 D HN 0.233 nan 8.370 nan 0.000 0.458 101 R N 1.622 122.121 120.500 -0.001 0.000 3.261 101 R HA -0.208 4.132 4.340 0.001 0.000 0.257 101 R C -0.795 175.500 176.300 -0.008 0.000 1.014 101 R CA 0.454 56.467 56.100 -0.144 0.000 0.681 101 R CB -1.649 28.355 30.300 -0.495 0.000 1.155 101 R HN 0.418 nan 8.270 nan 0.000 0.424 102 D N 1.456 121.915 120.400 0.099 0.000 2.508 102 D HA 0.358 4.999 4.640 0.001 0.000 0.224 102 D C -0.279 176.012 176.300 -0.015 0.000 1.171 102 D CA 0.077 54.126 54.000 0.082 0.000 1.006 102 D CB 0.172 41.127 40.800 0.260 0.000 1.073 102 D HN 0.397 nan 8.370 nan 0.000 0.513 103 I N 1.235 121.731 120.570 -0.123 0.000 2.722 103 I HA 0.640 4.810 4.170 0.001 0.000 0.292 103 I C -1.794 174.302 176.117 -0.035 0.000 1.267 103 I CA -0.540 60.746 61.300 -0.024 0.000 1.036 103 I CB 1.669 39.699 38.000 0.051 0.000 1.281 103 I HN 0.286 nan 8.210 nan 0.000 0.423 104 A N 7.172 130.090 122.820 0.163 0.000 2.572 104 A HA 0.849 5.170 4.320 0.001 0.000 0.295 104 A C -2.086 175.759 177.584 0.436 0.000 1.072 104 A CA -0.525 51.701 52.037 0.315 0.000 0.691 104 A CB 1.789 20.875 19.000 0.144 0.000 1.291 104 A HN 0.618 nan 8.150 nan 0.000 0.404 105 L N 1.046 122.600 121.223 0.551 0.000 2.342 105 L HA 0.718 5.059 4.340 0.001 0.000 0.271 105 L C -0.509 176.666 176.870 0.507 0.000 1.008 105 L CA -0.358 54.786 54.840 0.507 0.000 0.818 105 L CB 2.090 44.420 42.059 0.452 0.000 1.296 105 L HN 0.758 nan 8.230 nan 0.000 0.427 106 M N 3.028 122.884 119.600 0.427 0.000 2.263 106 M HA 0.393 4.873 4.480 0.001 0.000 0.295 106 M C -0.842 175.495 176.300 0.061 0.000 1.028 106 M CA -0.477 54.962 55.300 0.231 0.000 0.921 106 M CB 2.370 35.051 32.600 0.135 0.000 1.601 106 M HN 0.345 nan 8.290 nan 0.000 0.440 107 K N 4.043 124.326 120.400 -0.194 0.000 2.211 107 K HA 0.595 4.916 4.320 0.001 0.000 0.275 107 K C -1.116 175.277 176.600 -0.345 0.000 1.024 107 K CA -0.455 55.421 56.287 -0.685 0.000 0.887 107 K CB 0.921 32.878 32.500 -0.905 0.000 1.084 107 K HN 0.708 nan 8.250 nan 0.000 0.463 108 L N 4.461 125.500 121.223 -0.307 0.000 2.436 108 L HA 0.167 4.508 4.340 0.001 0.000 0.265 108 L C 1.476 178.258 176.870 -0.148 0.000 1.168 108 L CA -0.327 54.419 54.840 -0.156 0.000 0.815 108 L CB 0.680 42.686 42.059 -0.089 0.000 1.109 108 L HN 0.710 nan 8.230 nan 0.000 0.462 109 K N 0.868 121.213 120.400 -0.091 0.000 2.147 109 K HA -0.039 4.282 4.320 0.001 0.000 0.205 109 K C -0.069 176.492 176.600 -0.064 0.000 1.049 109 K CA 1.340 57.584 56.287 -0.073 0.000 0.936 109 K CB 0.104 32.575 32.500 -0.048 0.000 0.722 109 K HN 0.498 nan 8.250 nan 0.000 0.446 110 K N 0.392 120.758 120.400 -0.057 0.000 2.477 110 K HA 0.309 4.630 4.320 0.001 0.000 0.255 110 K C -2.821 173.751 176.600 -0.047 0.000 0.952 110 K CA -2.128 54.132 56.287 -0.045 0.000 0.826 110 K CB 2.056 34.539 32.500 -0.030 0.000 1.331 110 K HN -0.179 nan 8.250 nan 0.000 0.437 111 P HA 0.039 nan 4.420 nan 0.000 0.271 111 P C -0.502 176.771 177.300 -0.045 0.000 1.218 111 P CA -0.420 62.648 63.100 -0.053 0.000 0.780 111 P CB 0.981 32.636 31.700 -0.075 0.000 0.901 112 V N 2.563 122.464 119.914 -0.022 0.000 2.509 112 V HA 0.502 4.622 4.120 0.001 0.000 0.284 112 V C 0.124 176.177 176.094 -0.069 0.000 1.047 112 V CA -0.692 61.618 62.300 0.017 0.000 0.952 112 V CB 0.859 32.748 31.823 0.111 0.000 0.988 112 V HN 0.767 nan 8.190 nan 0.000 0.469 113 A N 6.889 129.688 122.820 -0.035 0.000 2.409 113 A HA 0.579 4.900 4.320 0.001 0.000 0.262 113 A C -0.345 177.307 177.584 0.114 0.000 1.113 113 A CA -0.233 51.765 52.037 -0.065 0.000 0.790 113 A CB -0.152 18.843 19.000 -0.009 0.000 1.046 113 A HN 0.670 nan 8.150 nan 0.000 0.496 114 F N 1.605 121.587 119.950 0.053 0.000 2.406 114 F HA 0.528 5.056 4.527 0.001 0.000 0.327 114 F C 1.287 177.134 175.800 0.078 0.000 1.153 114 F CA -0.114 57.932 58.000 0.076 0.000 1.218 114 F CB 0.950 39.997 39.000 0.080 0.000 1.215 114 F HN 0.776 nan 8.300 nan 0.000 0.570 115 S N -0.581 115.286 115.700 0.278 0.000 2.757 115 S HA 0.325 4.796 4.470 0.001 0.000 0.285 115 S C 0.009 174.594 174.600 -0.026 0.000 1.196 115 S CA -0.760 57.515 58.200 0.125 0.000 0.856 115 S CB 1.195 64.490 63.200 0.158 0.000 1.212 115 S HN 0.335 nan 8.310 nan 0.000 0.516 116 D N -0.015 120.226 120.400 -0.264 0.000 2.263 116 D HA 0.043 4.684 4.640 0.001 0.000 0.208 116 D C 0.744 176.640 176.300 -0.673 0.000 0.971 116 D CA 1.529 55.183 54.000 -0.577 0.000 0.867 116 D CB -0.280 39.989 40.800 -0.885 0.000 0.929 116 D HN 0.620 nan 8.370 nan 0.000 0.492 117 Y N -0.876 119.408 120.300 -0.028 0.000 2.445 117 Y HA 0.359 4.909 4.550 0.001 0.000 0.247 117 Y C 0.682 176.562 175.900 -0.034 0.000 1.129 117 Y CA -0.224 57.844 58.100 -0.055 0.000 1.251 117 Y CB 1.062 39.499 38.460 -0.038 0.000 1.176 117 Y HN -0.214 nan 8.280 nan 0.000 0.522 118 I N 0.467 121.108 120.570 0.118 0.000 2.468 118 I HA 0.332 4.502 4.170 0.001 0.000 0.284 118 I C -1.318 174.854 176.117 0.091 0.000 1.038 118 I CA -0.482 60.900 61.300 0.137 0.000 1.083 118 I CB 1.485 39.617 38.000 0.219 0.000 1.223 118 I HN 0.055 nan 8.210 nan 0.000 0.443 119 H N 7.118 126.097 119.070 -0.152 0.000 3.123 119 H HA 0.426 4.982 4.556 0.001 0.000 0.346 119 H C -2.958 172.275 175.328 -0.158 0.000 1.138 119 H CA -1.005 54.829 56.048 -0.356 0.000 1.273 119 H CB 3.124 32.776 29.762 -0.183 0.000 1.926 119 H HN 0.199 nan 8.280 nan 0.000 0.524 120 P HA 0.124 nan 4.420 nan 0.000 0.277 120 P C -0.623 176.709 177.300 0.053 0.000 1.240 120 P CA -0.388 62.626 63.100 -0.144 0.000 0.798 120 P CB 1.797 33.327 31.700 -0.284 0.000 0.979 121 V N 2.493 122.353 119.914 -0.090 0.000 2.743 121 V HA 0.194 4.314 4.120 0.001 0.000 0.301 121 V C 0.003 175.901 176.094 -0.327 0.000 1.057 121 V CA -0.375 61.587 62.300 -0.562 0.000 1.006 121 V CB 1.024 32.223 31.823 -1.041 0.000 1.024 121 V HN 0.692 nan 8.190 nan 0.000 0.473 122 C N 5.825 124.887 119.300 -0.396 0.000 2.539 122 C HA 0.449 4.910 4.460 0.001 0.000 0.392 122 C C 0.244 175.178 174.990 -0.093 0.000 1.269 122 C CA -0.847 57.991 59.018 -0.299 0.000 2.250 122 C CB -0.231 27.097 27.740 -0.687 0.000 2.584 122 C HN 0.703 nan 8.230 nan 0.000 0.589 123 L N 4.715 125.975 121.223 0.062 0.000 2.325 123 L HA 0.412 4.752 4.340 0.001 0.000 0.279 123 L C -1.828 175.254 176.870 0.354 0.000 1.054 123 L CA -1.378 53.578 54.840 0.194 0.000 0.804 123 L CB 1.063 43.208 42.059 0.142 0.000 1.200 123 L HN 0.456 nan 8.230 nan 0.000 0.436 124 P HA 0.103 nan 4.420 nan 0.000 0.274 124 P C -1.449 175.967 177.300 0.195 0.000 1.231 124 P CA -0.389 62.828 63.100 0.194 0.000 0.790 124 P CB 0.925 32.682 31.700 0.095 0.000 0.951 125 D N 0.542 120.940 120.400 -0.003 0.000 2.549 125 D HA 0.194 4.835 4.640 0.001 0.000 0.270 125 D C 1.273 177.254 176.300 -0.531 0.000 1.181 125 D CA -0.835 53.141 54.000 -0.039 0.000 1.070 125 D CB 0.648 41.449 40.800 0.001 0.000 1.154 125 D HN 0.256 nan 8.370 nan 0.000 0.602 126 R N -0.672 119.441 120.500 -0.645 0.000 2.096 126 R HA -0.159 4.181 4.340 0.001 0.000 0.235 126 R C 1.283 177.225 176.300 -0.596 0.000 1.127 126 R CA 1.446 56.903 56.100 -1.072 0.000 0.968 126 R CB -0.004 30.050 30.300 -0.409 0.000 0.861 126 R HN 0.418 nan 8.270 nan 0.000 0.440 127 E N -0.049 119.938 120.200 -0.355 0.000 2.107 127 E HA -0.033 4.317 4.350 0.001 0.000 0.191 127 E C 0.206 176.638 176.600 -0.281 0.000 0.982 127 E CA 1.014 57.262 56.400 -0.253 0.000 0.809 127 E CB -0.130 29.469 29.700 -0.168 0.000 0.756 127 E HN 0.186 nan 8.360 nan 0.000 0.459 128 T N 1.796 116.141 114.554 -0.347 0.000 2.765 128 T HA 0.145 4.496 4.350 0.001 0.000 0.284 128 T C 0.931 175.425 174.700 -0.344 0.000 0.946 128 T CA 0.421 62.277 62.100 -0.407 0.000 1.185 128 T CB 0.080 68.572 68.868 -0.626 0.000 0.887 128 T HN 0.200 nan 8.240 nan 0.000 0.532 129 L N 0.984 122.130 121.223 -0.128 0.000 2.614 129 L HA -0.147 4.194 4.340 0.001 0.000 0.457 129 L C 0.574 177.343 176.870 -0.168 0.000 0.720 129 L CA 0.486 55.310 54.840 -0.027 0.000 2.903 129 L CB -1.094 40.943 42.059 -0.036 0.000 0.873 129 L HN 0.530 nan 8.230 nan 0.000 0.686 130 L N 2.722 123.777 121.223 -0.281 0.000 2.423 130 L HA 0.231 4.571 4.340 0.001 0.000 0.249 130 L C 0.269 176.904 176.870 -0.391 0.000 1.276 130 L CA 0.549 55.161 54.840 -0.380 0.000 1.199 130 L CB 0.129 41.937 42.059 -0.420 0.000 1.407 130 L HN 0.193 nan 8.230 nan 0.000 0.410 131 Q N 1.428 120.935 119.800 -0.489 0.000 2.372 131 Q HA 0.570 4.911 4.340 0.001 0.000 0.273 131 Q C -0.364 175.407 176.000 -0.381 0.000 1.078 131 Q CA -0.887 54.590 55.803 -0.543 0.000 0.806 131 Q CB 2.783 30.936 28.738 -0.976 0.000 1.332 131 Q HN 0.498 nan 8.270 nan 0.000 0.435 132 A N 0.796 123.469 122.820 -0.244 0.000 2.567 132 A HA 0.400 4.720 4.320 0.001 0.000 0.240 132 A C 1.241 178.795 177.584 -0.050 0.000 1.053 132 A CA 1.306 53.262 52.037 -0.135 0.000 0.755 132 A CB -0.634 18.300 19.000 -0.109 0.000 0.978 132 A HN 1.102 nan 8.150 nan 0.000 0.507 133 G N 0.753 109.560 108.800 0.013 0.000 2.258 133 G HA2 -0.231 3.730 3.960 0.001 0.000 0.233 133 G HA3 -0.231 3.730 3.960 0.001 0.000 0.233 133 G C 0.123 175.134 174.900 0.186 0.000 1.006 133 G CA 0.335 45.490 45.100 0.091 0.000 0.620 133 G HN 0.791 nan 8.290 nan 0.000 0.511 134 Y N 1.993 122.256 120.300 -0.062 0.000 2.425 134 Y HA 0.529 5.080 4.550 0.001 0.000 0.331 134 Y C 1.177 177.055 175.900 -0.037 0.000 1.157 134 Y CA -0.468 57.598 58.100 -0.057 0.000 1.372 134 Y CB 0.604 39.017 38.460 -0.079 0.000 1.253 134 Y HN 0.137 nan 8.280 nan 0.000 0.536 135 K N 1.669 122.104 120.400 0.059 0.000 2.138 135 K HA 0.663 4.984 4.320 0.001 0.000 0.263 135 K C 0.300 176.874 176.600 -0.043 0.000 0.965 135 K CA -0.577 55.719 56.287 0.015 0.000 0.868 135 K CB 1.536 34.025 32.500 -0.019 0.000 1.083 135 K HN 0.857 nan 8.250 nan 0.000 0.443 136 G N 0.989 109.673 108.800 -0.192 0.000 3.013 136 G HA2 0.538 4.498 3.960 0.001 0.000 0.278 136 G HA3 0.538 4.498 3.960 0.001 0.000 0.278 136 G C -1.367 173.149 174.900 -0.641 0.000 1.353 136 G CA -0.621 44.070 45.100 -0.681 0.000 1.043 136 G HN 0.512 nan 8.290 nan 0.000 0.523 137 R N -0.629 119.485 120.500 -0.644 0.000 2.561 137 R HA 0.613 4.953 4.340 0.001 0.000 0.297 137 R C -1.664 174.482 176.300 -0.257 0.000 0.969 137 R CA -0.424 55.508 56.100 -0.280 0.000 0.879 137 R CB 2.116 32.392 30.300 -0.041 0.000 1.178 137 R HN 0.331 nan 8.270 nan 0.000 0.445 138 V N 3.118 122.974 119.914 -0.097 0.000 2.555 138 V HA 0.549 4.669 4.120 0.001 0.000 0.302 138 V C -0.278 175.825 176.094 0.016 0.000 1.038 138 V CA -0.631 61.697 62.300 0.046 0.000 0.887 138 V CB 1.963 33.903 31.823 0.195 0.000 0.991 138 V HN 0.996 nan 8.190 nan 0.000 0.434 139 T N 0.471 115.029 114.554 0.007 0.000 2.900 139 T HA 0.957 5.307 4.350 0.001 0.000 0.295 139 T C -0.201 174.421 174.700 -0.132 0.000 1.044 139 T CA -0.339 61.699 62.100 -0.103 0.000 0.995 139 T CB 2.129 70.900 68.868 -0.162 0.000 1.072 139 T HN 1.414 nan 8.240 nan 0.000 0.473 140 G N -0.144 108.490 108.800 -0.277 0.000 2.328 140 G HA2 0.415 4.375 3.960 0.001 0.000 0.295 140 G HA3 0.415 4.375 3.960 0.001 0.000 0.295 140 G C -1.269 173.432 174.900 -0.332 0.000 1.413 140 G CA -0.850 44.088 45.100 -0.269 0.000 0.817 140 G HN 0.662 nan 8.290 nan 0.000 0.546 141 W N 1.051 122.375 121.300 0.040 0.000 3.102 141 W HA 0.375 5.036 4.660 0.001 0.000 0.401 141 W C 1.089 177.630 176.519 0.037 0.000 1.070 141 W CA -0.130 57.230 57.345 0.025 0.000 1.921 141 W CB 0.802 30.276 29.460 0.023 0.000 1.118 141 W HN 0.809 nan 8.180 nan 0.000 0.647 142 G N 1.452 110.377 108.800 0.209 0.000 2.611 142 G HA2 0.008 3.968 3.960 0.001 0.000 0.273 142 G HA3 0.008 3.968 3.960 0.001 0.000 0.273 142 G C 0.250 175.220 174.900 0.117 0.000 1.305 142 G CA -0.442 44.752 45.100 0.156 0.000 1.010 142 G HN -0.101 nan 8.290 nan 0.000 0.509 143 N N -0.719 118.038 118.700 0.095 0.000 2.441 143 N HA 0.034 4.775 4.740 0.001 0.000 0.251 143 N C 1.366 176.914 175.510 0.063 0.000 1.242 143 N CA -0.186 52.909 53.050 0.075 0.000 0.898 143 N CB 1.131 39.657 38.487 0.065 0.000 1.100 143 N HN 0.314 nan 8.380 nan 0.000 0.443 144 L N 0.266 121.521 121.223 0.054 0.000 2.418 144 L HA 0.093 4.434 4.340 0.001 0.000 0.218 144 L C 0.342 177.236 176.870 0.039 0.000 1.125 144 L CA 0.945 55.811 54.840 0.044 0.000 0.835 144 L CB -0.051 42.030 42.059 0.038 0.000 0.953 144 L HN 0.365 nan 8.230 nan 0.000 0.454 145 K N -0.982 119.442 120.400 0.040 0.000 2.532 145 K HA 0.141 4.462 4.320 0.001 0.000 0.265 145 K C 0.198 176.821 176.600 0.038 0.000 0.948 145 K CA -0.519 55.789 56.287 0.035 0.000 0.842 145 K CB 2.449 34.967 32.500 0.029 0.000 1.392 145 K HN -0.235 nan 8.250 nan 0.000 0.436 146 E N 0.824 121.045 120.200 0.035 0.000 2.110 146 E HA -0.156 4.195 4.350 0.001 0.000 0.193 146 E C 0.391 177.010 176.600 0.032 0.000 0.988 146 E CA 1.817 58.238 56.400 0.035 0.000 0.804 146 E CB 0.329 30.048 29.700 0.032 0.000 0.745 146 E HN 0.766 nan 8.360 nan 0.000 0.458 151 Q N 1.400 121.229 119.800 0.048 0.000 2.345 151 Q HA 0.573 4.914 4.340 0.001 0.000 0.268 151 Q C -2.585 173.455 176.000 0.065 0.000 1.054 151 Q CA -1.783 54.059 55.803 0.065 0.000 0.835 151 Q CB 3.059 31.839 28.738 0.070 0.000 1.339 151 Q HN 0.311 nan 8.270 nan 0.000 0.447 152 P HA 0.046 nan 4.420 nan 0.000 0.281 152 P C -0.074 177.274 177.300 0.080 0.000 1.249 152 P CA -0.297 62.847 63.100 0.074 0.000 0.810 152 P CB 1.564 33.310 31.700 0.077 0.000 1.008 153 S N 1.073 116.800 115.700 0.045 0.000 2.414 153 S HA 0.042 4.513 4.470 0.001 0.000 0.227 153 S C 1.033 175.648 174.600 0.025 0.000 1.022 153 S CA 0.873 59.092 58.200 0.031 0.000 0.958 153 S CB -0.880 62.328 63.200 0.013 0.000 0.797 153 S HN 0.521 nan 8.310 nan 0.000 0.493 154 V N -1.821 118.086 119.914 -0.012 0.000 3.141 154 V HA 0.713 4.834 4.120 0.001 0.000 0.312 154 V C -0.284 175.743 176.094 -0.113 0.000 1.157 154 V CA -1.644 60.574 62.300 -0.137 0.000 1.041 154 V CB 1.151 32.661 31.823 -0.523 0.000 1.071 154 V HN 0.286 nan 8.190 nan 0.000 0.441 155 L N 2.763 123.835 121.223 -0.252 0.000 2.615 155 L HA 0.201 4.541 4.340 0.001 0.000 0.284 155 L C 0.214 176.871 176.870 -0.354 0.000 1.237 155 L CA 1.294 55.762 54.840 -0.620 0.000 0.905 155 L CB -0.184 41.506 42.059 -0.614 0.000 1.149 155 L HN 0.847 nan 8.230 nan 0.000 0.499 156 Q N 4.126 123.725 119.800 -0.336 0.000 2.266 156 Q HA 0.604 4.945 4.340 0.001 0.000 0.261 156 Q C -1.080 174.823 176.000 -0.161 0.000 0.985 156 Q CA -0.680 55.020 55.803 -0.172 0.000 0.873 156 Q CB 2.255 30.936 28.738 -0.095 0.000 1.306 156 Q HN 0.518 nan 8.270 nan 0.000 0.447 157 V N 1.305 121.163 119.914 -0.095 0.000 2.735 157 V HA 0.663 4.784 4.120 0.001 0.000 0.310 157 V C -0.672 175.409 176.094 -0.022 0.000 1.061 157 V CA -0.800 61.456 62.300 -0.072 0.000 0.913 157 V CB 2.269 34.047 31.823 -0.076 0.000 1.005 157 V HN 0.527 nan 8.190 nan 0.000 0.428 158 V N 3.827 123.743 119.914 0.003 0.000 2.932 158 V HA 0.608 4.728 4.120 0.001 0.000 0.307 158 V C -1.295 174.818 176.094 0.032 0.000 1.147 158 V CA -0.567 61.758 62.300 0.042 0.000 0.951 158 V CB 2.641 34.510 31.823 0.077 0.000 1.031 158 V HN 0.939 nan 8.190 nan 0.000 0.426 159 N N 5.723 124.459 118.700 0.059 0.000 2.421 159 N HA 0.737 5.478 4.740 0.001 0.000 0.285 159 N C -1.171 174.376 175.510 0.062 0.000 1.027 159 N CA -0.166 52.902 53.050 0.031 0.000 0.918 159 N CB 1.787 40.306 38.487 0.054 0.000 1.152 159 N HN 0.602 nan 8.380 nan 0.000 0.485 160 L N 2.436 123.642 121.223 -0.029 0.000 2.422 160 L HA 0.544 4.884 4.340 0.001 0.000 0.264 160 L C -2.463 174.346 176.870 -0.102 0.000 0.984 160 L CA -1.882 52.892 54.840 -0.110 0.000 0.819 160 L CB 3.180 45.260 42.059 0.036 0.000 1.330 160 L HN 0.271 nan 8.230 nan 0.000 0.410 161 P HA 0.273 nan 4.420 nan 0.000 0.284 161 P C -0.450 176.826 177.300 -0.040 0.000 1.253 161 P CA -0.303 62.724 63.100 -0.120 0.000 0.800 161 P CB 1.154 32.734 31.700 -0.199 0.000 0.961 162 I N 2.175 122.758 120.570 0.021 0.000 2.710 162 I HA 0.031 4.201 4.170 0.001 0.000 0.286 162 I C 0.690 176.745 176.117 -0.103 0.000 1.181 162 I CA 0.081 61.353 61.300 -0.046 0.000 1.430 162 I CB 0.404 38.330 38.000 -0.123 0.000 1.367 162 I HN 0.054 nan 8.210 nan 0.000 0.577 163 V N 5.796 125.616 119.914 -0.157 0.000 2.612 163 V HA 0.171 4.292 4.120 0.001 0.000 0.301 163 V C -0.001 175.977 176.094 -0.193 0.000 1.046 163 V CA -0.861 61.300 62.300 -0.232 0.000 0.946 163 V CB 1.721 33.264 31.823 -0.468 0.000 1.003 163 V HN 0.647 nan 8.190 nan 0.000 0.459 164 E N 2.641 122.742 120.200 -0.164 0.000 2.502 164 E HA 0.032 4.382 4.350 0.001 0.000 0.261 164 E C 1.104 177.643 176.600 -0.102 0.000 0.974 164 E CA 0.274 56.606 56.400 -0.114 0.000 0.936 164 E CB 0.269 29.918 29.700 -0.085 0.000 0.926 164 E HN 0.392 nan 8.360 nan 0.000 0.459 165 R N 3.764 124.233 120.500 -0.053 0.000 2.096 165 R HA -0.120 4.221 4.340 0.001 0.000 0.235 165 R C -0.817 175.487 176.300 0.005 0.000 1.127 165 R CA 1.312 57.407 56.100 -0.008 0.000 0.968 165 R CB -1.141 29.175 30.300 0.027 0.000 0.861 165 R HN 0.476 nan 8.270 nan 0.000 0.440 166 P HA -0.094 nan 4.420 nan 0.000 0.218 166 P C 1.367 178.671 177.300 0.008 0.000 1.149 166 P CA 0.966 64.074 63.100 0.013 0.000 0.817 166 P CB 0.065 31.768 31.700 0.006 0.000 0.785 167 V N -0.733 119.157 119.914 -0.041 0.000 2.358 167 V HA -0.253 3.867 4.120 0.001 0.000 0.246 167 V C 2.517 178.571 176.094 -0.066 0.000 1.047 167 V CA 1.812 64.073 62.300 -0.065 0.000 1.035 167 V CB -1.462 30.268 31.823 -0.155 0.000 0.658 167 V HN 0.202 nan 8.190 nan 0.000 0.452 168 c N 0.100 118.632 118.600 -0.113 0.000 2.393 168 c HA -0.202 4.368 4.570 0.001 0.000 0.276 168 c C 2.763 177.003 174.090 0.250 0.000 1.215 168 c CA 1.176 57.510 56.329 0.008 0.000 1.743 168 c CB -1.049 41.454 42.510 -0.010 0.000 2.044 168 c HN 0.533 nan 8.230 nan 0.000 0.464 169 K N 0.458 120.967 120.400 0.182 0.000 2.097 169 K HA -0.142 4.179 4.320 0.001 0.000 0.206 169 K C 1.294 177.987 176.600 0.156 0.000 1.049 169 K CA 1.479 57.874 56.287 0.180 0.000 0.933 169 K CB -0.338 32.232 32.500 0.117 0.000 0.717 169 K HN 0.467 nan 8.250 nan 0.000 0.442 170 D N 0.173 120.649 120.400 0.127 0.000 2.371 170 D HA -0.061 4.580 4.640 0.001 0.000 0.221 170 D C 1.593 177.985 176.300 0.153 0.000 0.986 170 D CA 0.736 54.806 54.000 0.115 0.000 0.899 170 D CB 0.132 40.984 40.800 0.087 0.000 0.902 170 D HN 0.183 nan 8.370 nan 0.000 0.530 171 S N -1.707 114.126 115.700 0.221 0.000 2.548 171 S HA 0.076 4.546 4.470 0.001 0.000 0.215 171 S C 0.898 175.641 174.600 0.239 0.000 0.976 171 S CA -0.149 58.212 58.200 0.270 0.000 0.908 171 S CB 0.572 64.041 63.200 0.449 0.000 0.781 171 S HN 0.065 nan 8.310 nan 0.000 0.519 172 T N 0.043 114.728 114.554 0.218 0.000 2.868 172 T HA 0.478 4.829 4.350 0.001 0.000 0.306 172 T C -0.113 174.655 174.700 0.113 0.000 1.224 172 T CA -0.804 61.412 62.100 0.193 0.000 1.012 172 T CB 1.591 70.633 68.868 0.290 0.000 1.221 172 T HN 0.129 nan 8.240 nan 0.000 0.499 173 R N 1.315 121.853 120.500 0.063 0.000 2.276 173 R HA 0.275 4.616 4.340 0.001 0.000 0.196 173 R C 0.683 176.958 176.300 -0.040 0.000 0.961 173 R CA 0.055 56.161 56.100 0.011 0.000 1.024 173 R CB 0.104 30.400 30.300 -0.006 0.000 0.940 173 R HN 0.449 nan 8.270 nan 0.000 0.480 174 I N 1.921 122.444 120.570 -0.078 0.000 2.634 174 I HA 0.033 4.204 4.170 0.001 0.000 0.284 174 I C 0.783 176.818 176.117 -0.137 0.000 1.124 174 I CA -0.248 60.919 61.300 -0.223 0.000 1.417 174 I CB 0.534 38.197 38.000 -0.561 0.000 1.396 174 I HN 0.041 nan 8.210 nan 0.000 0.571 175 R N 6.520 126.925 120.500 -0.157 0.000 2.370 175 R HA 0.293 4.634 4.340 0.001 0.000 0.309 175 R C -0.209 176.059 176.300 -0.055 0.000 1.059 175 R CA -0.331 55.719 56.100 -0.083 0.000 0.981 175 R CB 0.282 30.528 30.300 -0.091 0.000 0.972 175 R HN 0.667 nan 8.270 nan 0.000 0.437 176 I N 1.820 122.413 120.570 0.039 0.000 2.499 176 I HA 0.461 4.632 4.170 0.001 0.000 0.296 176 I C -0.157 176.019 176.117 0.099 0.000 0.992 176 I CA -0.389 60.984 61.300 0.122 0.000 1.297 176 I CB 1.903 40.045 38.000 0.236 0.000 1.410 176 I HN 0.673 nan 8.210 nan 0.000 0.507 177 T N 0.307 114.937 114.554 0.126 0.000 2.926 177 T HA 0.378 4.729 4.350 0.001 0.000 0.289 177 T C 0.357 175.130 174.700 0.122 0.000 1.054 177 T CA -0.602 61.552 62.100 0.089 0.000 1.015 177 T CB 1.586 70.483 68.868 0.048 0.000 1.167 177 T HN 0.629 nan 8.240 nan 0.000 0.526 178 D N 0.480 120.928 120.400 0.079 0.000 2.310 178 D HA -0.020 4.621 4.640 0.001 0.000 0.212 178 D C 1.197 177.545 176.300 0.080 0.000 0.965 178 D CA 0.640 54.688 54.000 0.079 0.000 0.879 178 D CB -0.135 40.677 40.800 0.019 0.000 0.921 178 D HN 0.475 nan 8.370 nan 0.000 0.510 179 N N -0.040 118.705 118.700 0.076 0.000 2.449 179 N HA 0.033 4.773 4.740 0.001 0.000 0.191 179 N C 0.178 175.827 175.510 0.232 0.000 1.161 179 N CA 0.323 53.433 53.050 0.099 0.000 0.863 179 N CB 0.313 38.815 38.487 0.026 0.000 0.980 179 N HN 0.313 nan 8.380 nan 0.000 0.458 180 M N 0.007 119.777 119.600 0.283 0.000 2.572 180 M HA 0.467 4.947 4.480 0.001 0.000 0.299 180 M C -0.989 175.526 176.300 0.358 0.000 1.205 180 M CA -1.071 54.403 55.300 0.289 0.000 0.876 180 M CB 2.432 35.236 32.600 0.340 0.000 1.728 180 M HN -0.072 nan 8.290 nan 0.000 0.458 181 F N -0.051 119.972 119.950 0.121 0.000 2.629 181 F HA 0.925 5.452 4.527 0.001 0.000 0.316 181 F C -0.857 174.821 175.800 -0.204 0.000 1.081 181 F CA -1.413 56.564 58.000 -0.039 0.000 0.954 181 F CB 0.916 39.816 39.000 -0.168 0.000 1.337 181 F HN 0.827 nan 8.300 nan 0.000 0.474 182 c N 1.633 120.094 118.600 -0.232 0.000 2.667 182 c HA 1.020 5.591 4.570 0.001 0.000 0.323 182 c C -0.576 173.395 174.090 -0.198 0.000 1.214 182 c CA -0.095 55.884 56.329 -0.583 0.000 1.721 182 c CB 0.735 42.446 42.510 -1.333 0.000 2.275 182 c HN 1.523 nan 8.230 nan 0.000 0.491 183 A N 1.623 124.386 122.820 -0.095 0.000 2.520 183 A HA 0.722 5.042 4.320 0.001 0.000 0.298 183 A C -1.423 176.247 177.584 0.143 0.000 1.051 183 A CA -0.491 51.558 52.037 0.019 0.000 0.690 183 A CB 0.592 19.604 19.000 0.019 0.000 1.281 183 A HN 0.920 nan 8.150 nan 0.000 0.402 184 Y N 1.194 121.606 120.300 0.187 0.000 2.326 184 Y HA 0.215 4.765 4.550 0.001 0.000 0.333 184 Y C 1.538 177.565 175.900 0.211 0.000 1.240 184 Y CA 0.313 58.513 58.100 0.166 0.000 1.365 184 Y CB 1.043 39.558 38.460 0.092 0.000 1.289 184 Y HN 0.756 nan 8.280 nan 0.000 0.548 185 K N 1.178 121.805 120.400 0.379 0.000 2.418 185 K HA -0.004 4.317 4.320 0.001 0.000 0.195 185 K C 0.046 176.754 176.600 0.180 0.000 1.035 185 K CA 0.202 56.669 56.287 0.299 0.000 1.003 185 K CB -0.029 32.618 32.500 0.244 0.000 0.793 185 K HN 0.585 nan 8.250 nan 0.000 0.494 186 K N 0.886 121.078 120.400 -0.347 0.000 2.406 186 K HA -0.266 4.055 4.320 0.001 0.000 0.443 186 K C -0.203 176.149 176.600 -0.413 0.000 2.139 186 K CA 1.179 57.129 56.287 -0.561 0.000 1.603 186 K CB -0.036 31.759 32.500 -1.175 0.000 0.989 186 K HN 0.195 nan 8.250 nan 0.000 0.477 187 R N -0.456 119.929 120.500 -0.191 0.000 2.987 187 R HA 0.802 5.142 4.340 0.001 0.000 0.248 187 R C -0.478 175.931 176.300 0.182 0.000 1.264 187 R CA -0.822 55.312 56.100 0.056 0.000 1.026 187 R CB 2.212 32.525 30.300 0.022 0.000 1.286 187 R HN 0.819 nan 8.270 nan 0.000 0.483 188 G N 0.770 109.672 108.800 0.171 0.000 2.306 188 G HA2 0.272 4.232 3.960 0.001 0.000 0.340 188 G HA3 0.272 4.232 3.960 0.001 0.000 0.340 188 G C -2.087 172.903 174.900 0.150 0.000 1.630 188 G CA -0.667 44.532 45.100 0.164 0.000 0.937 188 G HN 0.536 nan 8.290 nan 0.000 0.693 189 D N -0.514 119.959 120.400 0.121 0.000 2.694 189 D HA 0.738 5.379 4.640 0.001 0.000 0.260 189 D C 0.405 176.776 176.300 0.118 0.000 1.250 189 D CA 0.615 54.689 54.000 0.123 0.000 0.763 189 D CB 1.774 42.622 40.800 0.080 0.000 1.311 189 D HN 1.131 nan 8.370 nan 0.000 0.420 190 A N 0.177 123.078 122.820 0.136 0.000 2.327 190 A HA 0.620 4.940 4.320 0.001 0.000 0.255 190 A C 0.181 177.813 177.584 0.079 0.000 1.099 190 A CA -0.080 52.025 52.037 0.112 0.000 0.801 190 A CB 0.442 19.515 19.000 0.123 0.000 1.062 190 A HN 0.648 nan 8.150 nan 0.000 0.496 191 c N -0.929 117.720 118.600 0.082 0.000 3.311 191 c HA 0.547 5.118 4.570 0.001 0.000 0.366 191 c C -0.013 174.133 174.090 0.092 0.000 1.694 191 c CA -0.512 55.863 56.329 0.077 0.000 1.244 191 c CB 0.850 43.401 42.510 0.068 0.000 2.038 191 c HN 1.038 nan 8.230 nan 0.000 0.436 192 E N 0.158 120.411 120.200 0.089 0.000 2.558 192 E HA 0.342 4.693 4.350 0.001 0.000 0.255 192 E C 1.033 177.699 176.600 0.111 0.000 0.968 192 E CA 1.599 58.059 56.400 0.100 0.000 0.939 192 E CB -0.028 29.721 29.700 0.082 0.000 0.921 192 E HN 1.386 nan 8.360 nan 0.000 0.477 193 G N 4.442 113.318 108.800 0.127 0.000 2.213 193 G HA2 -0.239 3.722 3.960 0.001 0.000 0.236 193 G HA3 -0.239 3.722 3.960 0.001 0.000 0.236 193 G C 0.608 175.606 174.900 0.163 0.000 0.991 193 G CA 0.264 45.449 45.100 0.141 0.000 0.629 193 G HN 0.672 nan 8.290 nan 0.000 0.517 194 D N 0.989 121.477 120.400 0.147 0.000 2.333 194 D HA 0.183 4.824 4.640 0.001 0.000 0.208 194 D C 1.403 177.789 176.300 0.143 0.000 0.984 194 D CA 0.716 54.801 54.000 0.143 0.000 0.873 194 D CB 0.058 40.931 40.800 0.120 0.000 0.935 194 D HN 0.360 nan 8.370 nan 0.000 0.521 195 S N -0.354 115.436 115.700 0.149 0.000 2.599 195 S HA 0.219 4.690 4.470 0.001 0.000 0.303 195 S C 1.596 176.229 174.600 0.054 0.000 1.267 195 S CA 0.976 59.257 58.200 0.135 0.000 1.055 195 S CB 0.691 63.981 63.200 0.149 0.000 0.790 195 S HN 0.504 nan 8.310 nan 0.000 0.500 196 G N 2.139 110.963 108.800 0.040 0.000 2.253 196 G HA2 -0.199 3.761 3.960 0.001 0.000 0.251 196 G HA3 -0.199 3.761 3.960 0.001 0.000 0.251 196 G C 0.444 175.425 174.900 0.135 0.000 0.998 196 G CA 0.065 45.194 45.100 0.049 0.000 0.621 196 G HN 1.152 nan 8.290 nan 0.000 0.524 197 G N 0.834 109.731 108.800 0.161 0.000 2.616 197 G HA2 0.599 4.560 3.960 0.001 0.000 0.268 197 G HA3 0.599 4.560 3.960 0.001 0.000 0.268 197 G C -2.101 172.938 174.900 0.232 0.000 1.213 197 G CA -0.245 44.968 45.100 0.189 0.000 0.926 197 G HN 0.368 nan 8.290 nan 0.000 0.523 198 P HA 0.296 nan 4.420 nan 0.000 0.286 198 P C -1.412 176.071 177.300 0.305 0.000 1.261 198 P CA -0.549 62.711 63.100 0.266 0.000 0.821 198 P CB 1.482 33.322 31.700 0.234 0.000 1.013 199 F N 4.433 124.487 119.950 0.173 0.000 2.361 199 F HA 0.393 4.921 4.527 0.001 0.000 0.364 199 F C -0.343 175.537 175.800 0.133 0.000 1.117 199 F CA -0.572 57.490 58.000 0.102 0.000 1.071 199 F CB 0.772 39.752 39.000 -0.033 0.000 1.188 199 F HN 0.158 nan 8.300 nan 0.000 0.464 200 V N 4.399 124.299 119.914 -0.024 0.000 2.815 200 V HA 0.697 4.818 4.120 0.001 0.000 0.314 200 V C -0.700 175.460 176.094 0.110 0.000 1.064 200 V CA -0.945 61.438 62.300 0.138 0.000 0.952 200 V CB 2.057 34.019 31.823 0.231 0.000 1.020 200 V HN 0.825 nan 8.190 nan 0.000 0.439 201 M N 2.765 122.487 119.600 0.203 0.000 2.457 201 M HA 0.530 5.010 4.480 0.001 0.000 0.300 201 M C -0.835 175.404 176.300 -0.102 0.000 1.141 201 M CA -0.552 54.782 55.300 0.057 0.000 0.901 201 M CB 2.682 35.304 32.600 0.036 0.000 1.687 201 M HN 0.788 nan 8.290 nan 0.000 0.449 202 K N 1.491 121.567 120.400 -0.540 0.000 2.264 202 K HA 0.339 4.660 4.320 0.001 0.000 0.277 202 K C 0.302 176.656 176.600 -0.410 0.000 1.067 202 K CA -0.132 55.598 56.287 -0.928 0.000 0.900 202 K CB 1.403 32.933 32.500 -1.617 0.000 1.124 202 K HN 0.770 nan 8.250 nan 0.000 0.469 203 S N 3.954 119.540 115.700 -0.189 0.000 2.159 203 S HA -0.171 4.300 4.470 0.001 0.000 0.163 203 S C 0.859 175.374 174.600 -0.141 0.000 1.394 203 S CA 1.467 59.607 58.200 -0.100 0.000 2.434 203 S CB -0.257 62.973 63.200 0.049 0.000 0.341 203 S HN 1.027 nan 8.310 nan 0.000 0.348 204 N N 2.017 120.712 118.700 -0.008 0.000 2.231 204 N HA -0.352 4.388 4.740 0.001 0.000 0.232 204 N C 0.317 175.823 175.510 -0.007 0.000 1.357 204 N CA 1.889 54.945 53.050 0.010 0.000 0.795 204 N CB -2.513 36.005 38.487 0.052 0.000 1.266 204 N HN 0.856 nan 8.380 nan 0.000 0.616 205 N N -1.846 116.824 118.700 -0.051 0.000 2.800 205 N HA -0.259 4.481 4.740 0.001 0.000 0.250 205 N C -1.179 174.264 175.510 -0.111 0.000 1.078 205 N CA 0.860 53.853 53.050 -0.095 0.000 0.804 205 N CB -0.511 37.951 38.487 -0.042 0.000 1.135 205 N HN 0.626 nan 8.380 nan 0.000 0.565 206 R N -0.400 120.043 120.500 -0.094 0.000 2.540 206 R HA 0.312 4.653 4.340 0.001 0.000 0.287 206 R C -0.773 175.379 176.300 -0.246 0.000 0.980 206 R CA -0.491 55.532 56.100 -0.127 0.000 0.966 206 R CB 0.618 30.800 30.300 -0.197 0.000 1.106 206 R HN 0.085 nan 8.270 nan 0.000 0.480 207 W N 1.852 123.032 121.300 -0.200 0.000 2.316 207 W HA 0.256 4.916 4.660 0.001 0.000 0.311 207 W C -0.457 175.746 176.519 -0.527 0.000 1.217 207 W CA 0.038 57.234 57.345 -0.249 0.000 1.199 207 W CB 0.413 29.727 29.460 -0.243 0.000 1.202 207 W HN 0.400 nan 8.180 nan 0.000 0.528 208 Y N 1.387 121.683 120.300 -0.006 0.000 2.393 208 Y HA 0.215 4.765 4.550 0.001 0.000 0.341 208 Y C 0.237 176.129 175.900 -0.013 0.000 0.988 208 Y CA -1.311 56.763 58.100 -0.043 0.000 1.078 208 Y CB 1.719 40.165 38.460 -0.024 0.000 1.203 208 Y HN 0.314 nan 8.280 nan 0.000 0.453 209 Q N 3.568 123.426 119.800 0.097 0.000 2.361 209 Q HA 0.189 4.530 4.340 0.001 0.000 0.250 209 Q C 0.066 176.210 176.000 0.240 0.000 1.023 209 Q CA -0.349 55.534 55.803 0.133 0.000 0.915 209 Q CB 0.575 29.351 28.738 0.063 0.000 1.238 209 Q HN 0.766 nan 8.270 nan 0.000 0.451 210 M N 1.844 121.627 119.600 0.305 0.000 2.486 210 M HA 0.261 4.742 4.480 0.001 0.000 0.264 210 M C 0.747 177.278 176.300 0.384 0.000 1.125 210 M CA 0.534 55.998 55.300 0.274 0.000 1.144 210 M CB 0.079 32.784 32.600 0.175 0.000 1.353 210 M HN 0.555 nan 8.290 nan 0.000 0.466 211 G N 0.250 109.340 108.800 0.484 0.000 2.680 211 G HA2 0.741 4.701 3.960 0.001 0.000 0.290 211 G HA3 0.741 4.701 3.960 0.001 0.000 0.290 211 G C -1.425 173.693 174.900 0.364 0.000 1.355 211 G CA -0.586 44.767 45.100 0.423 0.000 0.903 211 G HN 0.134 nan 8.290 nan 0.000 0.474 212 I N 0.488 121.235 120.570 0.294 0.000 2.498 212 I HA 0.259 4.430 4.170 0.001 0.000 0.290 212 I C -0.018 176.244 176.117 0.240 0.000 1.032 212 I CA -1.092 60.368 61.300 0.268 0.000 1.073 212 I CB 2.404 40.522 38.000 0.196 0.000 1.251 212 I HN 0.126 nan 8.210 nan 0.000 0.426 213 V N 5.217 125.279 119.914 0.246 0.000 2.475 213 V HA -0.024 4.096 4.120 0.001 0.000 0.292 213 V C 0.695 176.812 176.094 0.038 0.000 1.003 213 V CA 0.710 63.029 62.300 0.032 0.000 1.120 213 V CB 0.395 32.291 31.823 0.121 0.000 0.937 213 V HN 0.945 nan 8.190 nan 0.000 0.476 214 S N 5.775 121.401 115.700 -0.123 0.000 4.213 214 S HA 0.453 4.924 4.470 0.001 0.000 0.198 214 S C -0.170 174.482 174.600 0.087 0.000 0.970 214 S CA -0.542 57.738 58.200 0.133 0.000 1.707 214 S CB 0.614 63.875 63.200 0.102 0.000 0.685 214 S HN 0.819 nan 8.310 nan 0.000 0.736 215 W N 1.379 122.621 121.300 -0.096 0.000 2.436 215 W HA 0.740 5.400 4.660 0.001 0.000 0.347 215 W C -0.213 176.291 176.519 -0.025 0.000 1.136 215 W CA -0.702 56.564 57.345 -0.131 0.000 1.286 215 W CB -0.054 29.302 29.460 -0.173 0.000 1.253 215 W HN 0.720 nan 8.180 nan 0.000 0.617 216 G N 0.646 109.556 108.800 0.183 0.000 2.692 216 G HA2 0.491 4.451 3.960 0.001 0.000 0.291 216 G HA3 0.491 4.451 3.960 0.001 0.000 0.291 216 G C -1.798 173.236 174.900 0.222 0.000 1.423 216 G CA -0.853 44.325 45.100 0.130 0.000 0.843 216 G HN 0.553 nan 8.290 nan 0.000 0.486 220 c N 0.432 119.052 118.600 0.034 0.000 3.370 220 c HA 0.803 5.374 4.570 0.001 0.000 0.190 220 c C 0.105 174.209 174.090 0.024 0.000 1.647 220 c CA -0.630 55.719 56.329 0.034 0.000 1.277 220 c CB -1.270 41.267 42.510 0.044 0.000 2.037 220 c HN 0.643 nan 8.230 nan 0.000 0.537 221 R N 0.371 120.854 120.500 -0.027 0.000 3.513 221 R HA 0.126 4.466 4.340 0.001 0.000 0.243 221 R C -2.127 174.128 176.300 -0.076 0.000 1.033 221 R CA -0.641 55.438 56.100 -0.034 0.000 1.083 221 R CB 0.724 31.012 30.300 -0.020 0.000 1.246 221 R HN 0.210 nan 8.270 nan 0.000 0.526 222 D N 0.903 121.273 120.400 -0.049 0.000 2.487 222 D HA 0.203 4.844 4.640 0.001 0.000 0.243 222 D C 1.391 177.640 176.300 -0.085 0.000 1.154 222 D CA 2.238 56.202 54.000 -0.059 0.000 0.876 222 D CB 0.882 41.671 40.800 -0.018 0.000 1.161 222 D HN 0.774 nan 8.370 nan 0.000 0.478 223 G N 1.760 110.466 108.800 -0.157 0.000 2.179 223 G HA2 -0.246 3.715 3.960 0.001 0.000 0.260 223 G HA3 -0.246 3.715 3.960 0.001 0.000 0.260 223 G C 0.299 175.055 174.900 -0.239 0.000 0.977 223 G CA 0.068 45.090 45.100 -0.130 0.000 0.641 223 G HN 0.411 nan 8.290 nan 0.000 0.533 224 K N -0.413 119.750 120.400 -0.396 0.000 2.208 224 K HA 0.756 5.077 4.320 0.001 0.000 0.247 224 K C -0.793 175.367 176.600 -0.733 0.000 0.953 224 K CA -0.690 55.415 56.287 -0.304 0.000 0.837 224 K CB 1.506 33.955 32.500 -0.086 0.000 1.131 224 K HN 0.221 nan 8.250 nan 0.000 0.431 225 Y N -1.272 119.036 120.300 0.014 0.000 2.499 225 Y HA 0.440 4.990 4.550 0.001 0.000 0.347 225 Y C 0.902 176.681 175.900 -0.201 0.000 0.987 225 Y CA -1.105 56.922 58.100 -0.122 0.000 1.044 225 Y CB 1.991 40.291 38.460 -0.267 0.000 1.245 225 Y HN 0.696 nan 8.280 nan 0.000 0.461 226 G N 1.276 110.032 108.800 -0.073 0.000 2.467 226 G HA2 0.451 4.412 3.960 0.001 0.000 0.257 226 G HA3 0.451 4.412 3.960 0.001 0.000 0.257 226 G C -1.418 173.116 174.900 -0.610 0.000 1.227 226 G CA -0.164 44.790 45.100 -0.242 0.000 0.835 226 G HN 0.352 nan 8.290 nan 0.000 0.556 227 F N -0.075 119.358 119.950 -0.861 0.000 2.480 227 F HA 0.569 5.096 4.527 0.001 0.000 0.329 227 F C -0.487 174.653 175.800 -1.100 0.000 1.091 227 F CA -0.411 57.015 58.000 -0.956 0.000 0.972 227 F CB 2.169 40.268 39.000 -1.502 0.000 1.150 227 F HN 0.317 nan 8.300 nan 0.000 0.467 228 Y N 0.006 119.954 120.300 -0.586 0.000 2.442 228 Y HA 0.378 4.928 4.550 0.001 0.000 0.344 228 Y C 0.094 175.714 175.900 -0.466 0.000 0.976 228 Y CA -1.301 56.395 58.100 -0.674 0.000 1.040 228 Y CB 1.839 39.459 38.460 -1.401 0.000 1.228 228 Y HN 0.428 nan 8.280 nan 0.000 0.451 229 T N 2.850 117.391 114.554 -0.022 0.000 2.888 229 T HA -0.047 4.303 4.350 0.001 0.000 0.301 229 T C -0.197 174.642 174.700 0.232 0.000 1.001 229 T CA -0.017 62.155 62.100 0.120 0.000 1.147 229 T CB -0.111 68.847 68.868 0.149 0.000 0.931 229 T HN 0.455 nan 8.240 nan 0.000 0.541 230 H N 4.270 123.468 119.070 0.214 0.000 3.067 230 H HA 0.186 4.743 4.556 0.001 0.000 0.265 230 H C 0.947 176.423 175.328 0.247 0.000 1.234 230 H CA -0.668 55.581 56.048 0.336 0.000 1.452 230 H CB -0.121 29.823 29.762 0.302 0.000 1.527 230 H HN 0.381 nan 8.280 nan 0.000 0.486 231 V N 5.992 126.178 119.914 0.455 0.000 2.343 231 V HA -0.274 3.847 4.120 0.001 0.000 0.247 231 V C 2.213 178.504 176.094 0.329 0.000 1.051 231 V CA 1.854 64.361 62.300 0.345 0.000 1.036 231 V CB -0.904 31.102 31.823 0.305 0.000 0.654 231 V HN 0.625 nan 8.190 nan 0.000 0.451 232 F N 1.314 121.470 119.950 0.344 0.000 2.126 232 F HA -0.160 4.368 4.527 0.001 0.000 0.299 232 F C 2.539 178.432 175.800 0.154 0.000 1.096 232 F CA 1.616 59.757 58.000 0.235 0.000 1.255 232 F CB -0.302 38.831 39.000 0.221 0.000 0.997 232 F HN -0.047 nan 8.300 nan 0.000 0.479 233 R N 0.360 120.769 120.500 -0.152 0.000 2.241 233 R HA -0.036 4.305 4.340 0.001 0.000 0.224 233 R C 1.649 177.815 176.300 -0.224 0.000 1.101 233 R CA 0.977 56.858 56.100 -0.365 0.000 0.995 233 R CB -0.592 29.473 30.300 -0.392 0.000 0.870 233 R HN 0.396 nan 8.270 nan 0.000 0.463 234 L N -0.134 121.049 121.223 -0.067 0.000 2.769 234 L HA 0.159 4.499 4.340 0.001 0.000 0.240 234 L C 1.954 178.906 176.870 0.137 0.000 1.163 234 L CA -0.050 54.841 54.840 0.085 0.000 0.962 234 L CB 0.144 42.291 42.059 0.147 0.000 1.258 234 L HN -0.042 nan 8.230 nan 0.000 0.513 235 K N 0.858 121.225 120.400 -0.056 0.000 2.217 235 K HA -0.108 4.213 4.320 0.001 0.000 0.202 235 K C 1.891 178.483 176.600 -0.013 0.000 1.051 235 K CA 0.997 57.273 56.287 -0.018 0.000 0.952 235 K CB 0.254 32.707 32.500 -0.078 0.000 0.736 235 K HN 0.161 nan 8.250 nan 0.000 0.453 236 K N -0.502 119.878 120.400 -0.034 0.000 2.103 236 K HA -0.208 4.112 4.320 0.001 0.000 0.207 236 K C 1.759 178.386 176.600 0.045 0.000 1.048 236 K CA 1.717 58.003 56.287 -0.003 0.000 0.930 236 K CB -0.240 32.262 32.500 0.003 0.000 0.716 236 K HN 0.330 nan 8.250 nan 0.000 0.444 237 W N 1.751 123.029 121.300 -0.036 0.000 2.381 237 W HA -0.113 4.548 4.660 0.001 0.000 0.301 237 W C 1.523 177.997 176.519 -0.074 0.000 1.205 237 W CA 1.146 58.463 57.345 -0.047 0.000 1.285 237 W CB -0.210 29.248 29.460 -0.002 0.000 1.133 237 W HN -0.095 nan 8.180 nan 0.000 0.521 238 I N 0.546 121.078 120.570 -0.064 0.000 2.118 238 I HA -0.381 3.789 4.170 0.001 0.000 0.241 238 I C 2.507 178.343 176.117 -0.468 0.000 1.070 238 I CA 1.987 63.067 61.300 -0.366 0.000 1.327 238 I CB -0.885 37.073 38.000 -0.070 0.000 1.034 238 I HN 0.060 nan 8.210 nan 0.000 0.405 239 Q N 1.252 120.885 119.800 -0.279 0.000 2.124 239 Q HA -0.241 4.100 4.340 0.001 0.000 0.202 239 Q C 2.110 177.920 176.000 -0.317 0.000 0.977 239 Q CA 1.776 57.423 55.803 -0.261 0.000 0.850 239 Q CB -0.205 28.447 28.738 -0.143 0.000 0.901 239 Q HN 0.334 nan 8.270 nan 0.000 0.429 240 K N -1.004 119.203 120.400 -0.321 0.000 2.057 240 K HA -0.118 4.203 4.320 0.001 0.000 0.207 240 K C 1.759 178.102 176.600 -0.428 0.000 1.049 240 K CA 1.466 57.564 56.287 -0.315 0.000 0.931 240 K CB -0.033 32.326 32.500 -0.235 0.000 0.714 240 K HN 0.137 nan 8.250 nan 0.000 0.440 241 V N 1.428 120.964 119.914 -0.629 0.000 2.307 241 V HA -0.223 3.898 4.120 0.001 0.000 0.245 241 V C 2.273 178.020 176.094 -0.579 0.000 1.045 241 V CA 1.670 63.595 62.300 -0.624 0.000 1.024 241 V CB -0.280 30.935 31.823 -1.013 0.000 0.651 241 V HN 0.323 nan 8.190 nan 0.000 0.449 242 I N 0.108 120.221 120.570 -0.760 0.000 2.315 242 I HA -0.185 3.985 4.170 0.001 0.000 0.248 242 I C 2.117 178.023 176.117 -0.352 0.000 1.117 242 I CA 1.324 62.159 61.300 -0.775 0.000 1.404 242 I CB -0.392 37.061 38.000 -0.911 0.000 1.071 242 I HN 0.310 nan 8.210 nan 0.000 0.419 243 D N 0.171 120.381 120.400 -0.317 0.000 2.224 243 D HA -0.204 4.436 4.640 0.001 0.000 0.205 243 D C 2.047 178.209 176.300 -0.230 0.000 0.965 243 D CA 0.961 54.833 54.000 -0.214 0.000 0.852 243 D CB -0.086 40.600 40.800 -0.190 0.000 0.947 243 D HN 0.416 nan 8.370 nan 0.000 0.494 244 Q N -1.032 118.549 119.800 -0.366 0.000 2.163 244 Q HA -0.008 4.333 4.340 0.001 0.000 0.198 244 Q C 1.136 176.813 176.000 -0.538 0.000 0.954 244 Q CA 0.941 56.403 55.803 -0.569 0.000 0.851 244 Q CB 0.118 28.282 28.738 -0.956 0.000 0.928 244 Q HN 0.252 nan 8.270 nan 0.000 0.459 245 F N -0.685 119.246 119.950 -0.032 0.000 2.706 245 F HA 0.367 4.895 4.527 0.001 0.000 0.308 245 F C 1.126 177.082 175.800 0.259 0.000 1.095 245 F CA -0.415 57.649 58.000 0.107 0.000 1.244 245 F CB 0.763 39.815 39.000 0.086 0.000 1.063 245 F HN 0.054 nan 8.300 nan 0.000 0.582 246 G N 0.245 109.298 108.800 0.421 0.000 2.599 246 G HA2 0.407 4.367 3.960 0.001 0.000 0.264 246 G HA3 0.407 4.367 3.960 0.001 0.000 0.264 246 G C -0.657 174.395 174.900 0.253 0.000 1.200 246 G CA 0.017 45.417 45.100 0.500 0.000 0.896 246 G HN -0.059 nan 8.290 nan 0.000 0.536 247 E N 0.000 120.327 120.200 0.211 0.000 2.725 247 E HA 0.000 4.351 4.350 0.001 0.000 0.291 247 E CA 0.000 56.472 56.400 0.120 0.000 0.976 247 E CB 0.000 29.751 29.700 0.086 0.000 0.812 247 E HN 0.000 nan 8.360 nan 0.000 0.440