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 2h9t_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 ETXXXXPSVL 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 0.000 176.147 176.117 0.051 0.000 1.063 16 I CA 0.000 61.331 61.300 0.051 0.000 1.566 16 I CB 0.000 38.011 38.000 0.019 0.000 1.214 17 V N 5.357 125.306 119.914 0.059 0.000 2.483 17 V HA 0.470 4.635 4.120 0.075 0.000 0.295 17 V C 0.654 176.782 176.094 0.056 0.000 1.035 17 V CA -0.378 61.954 62.300 0.053 0.000 0.896 17 V CB 1.484 33.339 31.823 0.053 0.000 0.986 17 V HN 0.859 nan 8.190 nan 0.000 0.447 18 E N 1.521 121.748 120.200 0.045 0.000 2.476 18 E HA -0.178 4.217 4.350 0.075 0.000 0.251 18 E C 0.497 177.124 176.600 0.045 0.000 1.130 18 E CA 0.990 57.415 56.400 0.042 0.000 0.736 18 E CB -1.131 28.598 29.700 0.048 0.000 1.298 18 E HN 1.001 nan 8.360 nan 0.000 0.400 19 G N -0.121 108.700 108.800 0.035 0.000 2.671 19 G HA2 0.704 4.708 3.960 0.075 0.000 0.275 19 G HA3 0.704 4.708 3.960 0.075 0.000 0.275 19 G C -0.109 174.800 174.900 0.016 0.000 1.368 19 G CA 0.308 45.424 45.100 0.026 0.000 1.044 19 G HN 0.324 nan 8.290 nan 0.000 0.543 20 S N -1.148 114.554 115.700 0.004 0.000 2.595 20 S HA 0.480 4.995 4.470 0.075 0.000 0.281 20 S C -1.527 173.071 174.600 -0.004 0.000 1.117 20 S CA -0.847 57.356 58.200 0.005 0.000 0.873 20 S CB 2.027 65.232 63.200 0.009 0.000 1.108 20 S HN 0.349 nan 8.310 nan 0.000 0.477 21 D N 1.963 122.371 120.400 0.013 0.000 2.487 21 D HA 0.457 5.142 4.640 0.075 0.000 0.243 21 D C 0.708 177.031 176.300 0.038 0.000 1.154 21 D CA 0.605 54.626 54.000 0.035 0.000 0.876 21 D CB 0.594 41.437 40.800 0.070 0.000 1.161 21 D HN 0.861 nan 8.370 nan 0.000 0.478 22 A N 3.223 126.069 122.820 0.044 0.000 2.406 22 A HA 0.166 4.531 4.320 0.075 0.000 0.243 22 A C 0.566 178.170 177.584 0.033 0.000 1.082 22 A CA -0.220 51.823 52.037 0.010 0.000 0.786 22 A CB 0.266 19.243 19.000 -0.039 0.000 1.029 22 A HN 0.569 nan 8.150 nan 0.000 0.495 23 E N -0.120 120.039 120.200 -0.068 0.000 2.345 23 E HA 0.377 4.772 4.350 0.075 0.000 0.259 23 E C -0.569 175.900 176.600 -0.218 0.000 1.117 23 E CA -0.362 55.963 56.400 -0.125 0.000 0.913 23 E CB 0.841 30.478 29.700 -0.105 0.000 1.057 23 E HN 0.538 nan 8.360 nan 0.000 0.432 24 I N 1.763 122.164 120.570 -0.282 0.000 2.683 24 I HA -0.019 4.196 4.170 0.075 0.000 0.286 24 I C 1.382 177.414 176.117 -0.141 0.000 1.175 24 I CA 1.152 62.306 61.300 -0.244 0.000 1.429 24 I CB 0.109 38.008 38.000 -0.170 0.000 1.371 24 I HN 0.864 nan 8.210 nan 0.000 0.569 25 G N 4.868 113.601 108.800 -0.111 0.000 2.168 25 G HA2 -0.338 3.667 3.960 0.075 0.000 0.263 25 G HA3 -0.338 3.667 3.960 0.075 0.000 0.263 25 G C 0.919 175.625 174.900 -0.322 0.000 0.977 25 G CA 0.563 45.544 45.100 -0.198 0.000 0.659 25 G HN 0.649 nan 8.290 nan 0.000 0.533 26 M N 0.001 119.414 119.600 -0.312 0.000 2.132 26 M HA 0.128 4.653 4.480 0.075 0.000 0.263 26 M C 1.604 177.516 176.300 -0.647 0.000 1.065 26 M CA 1.997 57.067 55.300 -0.384 0.000 1.122 26 M CB 0.175 32.610 32.600 -0.275 0.000 1.365 26 M HN 0.412 nan 8.290 nan 0.000 0.411 27 S N 0.420 115.719 115.700 -0.669 0.000 2.060 27 S HA 0.327 4.842 4.470 0.075 0.000 0.156 27 S C -2.049 171.938 174.600 -1.021 0.000 1.690 27 S CA -1.430 56.166 58.200 -1.008 0.000 1.238 27 S CB 0.519 63.386 63.200 -0.555 0.000 1.150 27 S HN 0.183 nan 8.310 nan 0.000 0.437 28 P HA 0.131 nan 4.420 nan 0.000 0.245 28 P C 0.559 177.677 177.300 -0.304 0.000 1.212 28 P CA 0.091 62.865 63.100 -0.543 0.000 0.774 28 P CB -0.383 31.077 31.700 -0.401 0.000 0.999 29 W N -1.024 120.266 121.300 -0.017 0.000 3.290 29 W HA 0.434 5.139 4.660 0.075 0.000 0.287 29 W C 0.477 177.025 176.519 0.047 0.000 1.288 29 W CA -0.722 56.625 57.345 0.004 0.000 1.725 29 W CB -1.429 28.017 29.460 -0.023 0.000 1.103 29 W HN -0.152 nan 8.180 nan 0.000 0.670 30 Q N 1.969 121.801 119.800 0.053 0.000 2.289 30 Q HA 0.281 4.666 4.340 0.075 0.000 0.273 30 Q C -0.724 175.432 176.000 0.261 0.000 1.029 30 Q CA 0.266 56.152 55.803 0.138 0.000 0.896 30 Q CB 0.871 29.587 28.738 -0.037 0.000 1.182 30 Q HN 0.122 nan 8.270 nan 0.000 0.385 31 V N 5.578 125.674 119.914 0.303 0.000 2.604 31 V HA 0.393 4.558 4.120 0.075 0.000 0.305 31 V C -0.243 176.072 176.094 0.369 0.000 1.043 31 V CA -0.753 61.724 62.300 0.295 0.000 0.888 31 V CB 1.906 33.868 31.823 0.232 0.000 0.995 31 V HN 0.863 nan 8.190 nan 0.000 0.429 32 M N 4.870 124.649 119.600 0.299 0.000 2.108 32 M HA 0.424 4.949 4.480 0.075 0.000 0.354 32 M C -0.770 175.654 176.300 0.207 0.000 1.229 32 M CA -0.457 54.988 55.300 0.242 0.000 1.081 32 M CB 0.806 33.378 32.600 -0.047 0.000 1.606 32 M HN 0.496 nan 8.290 nan 0.000 0.467 33 L N 5.850 127.205 121.223 0.220 0.000 2.325 33 L HA 0.330 4.715 4.340 0.075 0.000 0.284 33 L C -1.621 175.373 176.870 0.205 0.000 1.089 33 L CA 0.124 55.076 54.840 0.187 0.000 0.836 33 L CB 0.223 42.364 42.059 0.136 0.000 1.184 33 L HN 0.645 nan 8.230 nan 0.000 0.444 34 F N 5.286 125.251 119.950 0.025 0.000 2.518 34 F HA 0.428 4.999 4.527 0.074 0.000 0.323 34 F C 0.436 176.241 175.800 0.008 0.000 1.129 34 F CA -0.656 57.347 58.000 0.005 0.000 0.920 34 F CB 1.335 40.325 39.000 -0.016 0.000 1.160 34 F HN 0.480 nan 8.300 nan 0.000 0.440 35 R N 1.932 122.249 120.500 -0.305 0.000 2.811 35 R HA 0.306 4.691 4.340 0.075 0.000 0.237 35 R C -0.173 176.068 176.300 -0.098 0.000 1.231 35 R CA -0.369 55.632 56.100 -0.165 0.000 1.070 35 R CB 0.697 30.875 30.300 -0.202 0.000 1.126 35 R HN 0.617 nan 8.270 nan 0.000 0.540 36 S N 1.716 117.414 115.700 -0.004 0.000 2.509 36 S HA 0.116 4.631 4.470 0.075 0.000 0.287 36 S C -1.859 172.722 174.600 -0.032 0.000 1.248 36 S CA -1.423 56.769 58.200 -0.013 0.000 1.089 36 S CB 0.145 63.344 63.200 -0.001 0.000 0.900 36 S HN 0.352 nan 8.310 nan 0.000 0.496 37 P HA 0.058 nan 4.420 nan 0.000 0.269 37 P C -0.735 176.510 177.300 -0.092 0.000 1.215 37 P CA -0.257 62.813 63.100 -0.050 0.000 0.780 37 P CB 0.400 32.068 31.700 -0.053 0.000 0.898 38 Q N 1.793 121.554 119.800 -0.064 0.000 2.281 38 Q HA 0.147 4.532 4.340 0.075 0.000 0.267 38 Q C 0.049 175.861 176.000 -0.313 0.000 1.053 38 Q CA 0.761 56.508 55.803 -0.093 0.000 0.905 38 Q CB 0.757 29.580 28.738 0.142 0.000 1.195 38 Q HN 0.527 nan 8.270 nan 0.000 0.398 39 E N 3.190 122.887 120.200 -0.837 0.000 2.343 39 E HA 0.208 4.603 4.350 0.075 0.000 0.286 39 E C -1.647 174.362 176.600 -0.985 0.000 0.915 39 E CA -0.474 55.545 56.400 -0.636 0.000 0.784 39 E CB 1.488 30.992 29.700 -0.327 0.000 1.251 39 E HN 0.556 nan 8.360 nan 0.000 0.407 40 L N 6.397 127.292 121.223 -0.547 0.000 2.313 40 L HA 0.244 4.629 4.340 0.075 0.000 0.282 40 L C 0.126 176.931 176.870 -0.109 0.000 1.092 40 L CA -0.175 54.526 54.840 -0.232 0.000 0.831 40 L CB 0.388 42.480 42.059 0.055 0.000 1.159 40 L HN 0.760 nan 8.230 nan 0.000 0.442 41 L N 4.111 125.301 121.223 -0.056 0.000 2.577 41 L HA 0.518 4.903 4.340 0.075 0.000 0.225 41 L C 0.228 177.136 176.870 0.063 0.000 1.053 41 L CA 0.154 54.988 54.840 -0.010 0.000 0.866 41 L CB 0.146 42.178 42.059 -0.046 0.000 1.132 41 L HN 0.579 nan 8.230 nan 0.000 0.486 42 c N -0.641 118.021 118.600 0.103 0.000 3.321 42 c HA 0.787 5.402 4.570 0.075 0.000 0.329 42 c C 0.767 174.976 174.090 0.199 0.000 1.394 42 c CA -0.504 55.901 56.329 0.127 0.000 1.291 42 c CB 1.218 43.765 42.510 0.061 0.000 1.606 42 c HN 0.604 nan 8.230 nan 0.000 0.463 43 G N 0.159 109.082 108.800 0.204 0.000 2.543 43 G HA2 0.839 4.844 3.960 0.075 0.000 0.290 43 G HA3 0.839 4.844 3.960 0.075 0.000 0.290 43 G C -0.556 174.463 174.900 0.198 0.000 1.310 43 G CA 0.442 45.689 45.100 0.244 0.000 1.025 43 G HN 1.777 nan 8.290 nan 0.000 0.502 44 A N -1.573 121.378 122.820 0.218 0.000 2.452 44 A HA 0.742 5.107 4.320 0.075 0.000 0.294 44 A C -0.458 177.263 177.584 0.229 0.000 1.010 44 A CA 0.252 52.413 52.037 0.206 0.000 0.613 44 A CB 0.648 19.767 19.000 0.198 0.000 1.363 44 A HN 2.254 nan 8.150 nan 0.000 0.463 45 S N -0.126 115.710 115.700 0.225 0.000 2.556 45 S HA 0.728 5.243 4.470 0.075 0.000 0.271 45 S C -1.180 173.558 174.600 0.230 0.000 1.135 45 S CA -0.704 57.646 58.200 0.250 0.000 0.858 45 S CB 1.601 64.938 63.200 0.229 0.000 1.114 45 S HN 1.444 nan 8.310 nan 0.000 0.468 46 L N 3.589 124.966 121.223 0.257 0.000 2.265 46 L HA 0.484 4.869 4.340 0.075 0.000 0.288 46 L C 0.501 177.461 176.870 0.150 0.000 1.058 46 L CA -0.609 54.361 54.840 0.217 0.000 0.809 46 L CB 0.940 43.132 42.059 0.222 0.000 1.179 46 L HN 0.985 nan 8.230 nan 0.000 0.429 47 I N 0.744 121.403 120.570 0.148 0.000 4.139 47 I HA 0.221 4.436 4.170 0.075 0.000 0.335 47 I C 0.442 176.621 176.117 0.104 0.000 1.327 47 I CA -0.085 61.264 61.300 0.081 0.000 1.112 47 I CB 0.534 38.579 38.000 0.075 0.000 1.058 47 I HN 0.538 nan 8.210 nan 0.000 0.396 48 S N 0.550 116.371 115.700 0.202 0.000 2.724 48 S HA 0.179 4.694 4.470 0.075 0.000 0.278 48 S C -0.047 174.794 174.600 0.403 0.000 1.190 48 S CA 0.001 58.377 58.200 0.293 0.000 0.860 48 S CB 0.967 64.357 63.200 0.317 0.000 1.206 48 S HN 0.239 nan 8.310 nan 0.000 0.507 49 D N -0.233 120.427 120.400 0.433 0.000 2.378 49 D HA -0.013 4.672 4.640 0.075 0.000 0.222 49 D C 1.052 177.427 176.300 0.124 0.000 0.980 49 D CA 0.663 54.811 54.000 0.247 0.000 0.907 49 D CB -0.132 40.594 40.800 -0.123 0.000 0.899 49 D HN 0.585 nan 8.370 nan 0.000 0.527 50 R N -2.067 118.509 120.500 0.125 0.000 2.582 50 R HA 0.193 4.578 4.340 0.075 0.000 0.285 50 R C -0.853 175.296 176.300 -0.252 0.000 0.940 50 R CA -0.376 55.680 56.100 -0.073 0.000 1.072 50 R CB 0.667 30.925 30.300 -0.070 0.000 1.527 50 R HN 0.013 nan 8.270 nan 0.000 0.538 51 W N 0.527 121.881 121.300 0.089 0.000 2.839 51 W HA 0.530 5.226 4.660 0.060 0.000 0.334 51 W C -1.037 175.534 176.519 0.087 0.000 1.064 51 W CA -0.685 56.702 57.345 0.070 0.000 1.236 51 W CB 2.168 31.642 29.460 0.023 0.000 1.405 51 W HN -0.338 nan 8.180 nan 0.000 0.478 52 V N 4.749 124.867 119.914 0.339 0.000 2.656 52 V HA 0.438 4.603 4.120 0.075 0.000 0.307 52 V C -0.932 175.328 176.094 0.277 0.000 1.051 52 V CA -1.057 61.401 62.300 0.263 0.000 0.893 52 V CB 1.769 33.713 31.823 0.201 0.000 0.999 52 V HN 0.302 nan 8.190 nan 0.000 0.426 53 L N 3.930 125.294 121.223 0.236 0.000 2.295 53 L HA 0.821 5.206 4.340 0.075 0.000 0.285 53 L C 0.131 177.124 176.870 0.206 0.000 1.035 53 L CA 0.987 55.962 54.840 0.225 0.000 0.806 53 L CB 1.721 43.898 42.059 0.196 0.000 1.214 53 L HN 0.892 nan 8.230 nan 0.000 0.426 54 T N 2.761 117.432 114.554 0.195 0.000 2.654 54 T HA 0.840 5.235 4.350 0.075 0.000 0.289 54 T C -1.200 173.560 174.700 0.099 0.000 1.062 54 T CA -0.064 62.121 62.100 0.141 0.000 1.041 54 T CB 1.234 70.172 68.868 0.116 0.000 1.417 54 T HN 0.774 nan 8.240 nan 0.000 0.510 55 A N 0.478 123.302 122.820 0.007 0.000 2.310 55 A HA 0.734 5.099 4.320 0.075 0.000 0.299 55 A C 1.469 178.950 177.584 -0.171 0.000 1.147 55 A CA 0.220 52.210 52.037 -0.078 0.000 0.818 55 A CB 0.333 19.244 19.000 -0.148 0.000 1.096 55 A HN 1.158 nan 8.150 nan 0.000 0.495 56 A N 1.210 123.875 122.820 -0.258 0.000 1.883 56 A HA -0.190 4.174 4.320 0.075 0.000 0.217 56 A C 1.858 179.284 177.584 -0.264 0.000 1.186 56 A CA 1.904 53.690 52.037 -0.419 0.000 0.624 56 A CB -1.214 17.133 19.000 -1.088 0.000 0.822 56 A HN 1.165 nan 8.150 nan 0.000 0.444 57 H N -1.203 117.779 119.070 -0.146 0.000 2.518 57 H HA -0.156 4.444 4.556 0.075 0.000 0.294 57 H C 1.700 177.075 175.328 0.078 0.000 1.083 57 H CA 1.534 57.648 56.048 0.110 0.000 1.264 57 H CB -0.737 29.137 29.762 0.187 0.000 1.370 57 H HN 0.434 nan 8.280 nan 0.000 0.560 58 c N 0.994 119.409 118.600 -0.309 0.000 2.456 58 c HA 0.221 4.836 4.570 0.075 0.000 0.279 58 c C 1.382 175.459 174.090 -0.022 0.000 1.427 58 c CA -0.167 56.064 56.329 -0.163 0.000 1.778 58 c CB -0.822 41.584 42.510 -0.173 0.000 1.842 58 c HN 0.331 nan 8.230 nan 0.000 0.531 59 L N -0.087 121.137 121.223 0.001 0.000 2.286 59 L HA 0.462 4.847 4.340 0.075 0.000 0.265 59 L C 0.649 177.547 176.870 0.046 0.000 1.012 59 L CA -0.222 54.637 54.840 0.033 0.000 0.818 59 L CB 1.230 43.318 42.059 0.049 0.000 1.337 59 L HN 0.053 nan 8.230 nan 0.000 0.438 60 T N -3.578 110.982 114.554 0.010 0.000 2.862 60 T HA 0.254 4.649 4.350 0.075 0.000 0.276 60 T C 0.784 175.494 174.700 0.016 0.000 0.974 60 T CA -0.588 61.519 62.100 0.011 0.000 0.966 60 T CB 1.305 70.175 68.868 0.003 0.000 1.072 60 T HN 0.558 nan 8.240 nan 0.000 0.538 61 E N 0.811 121.019 120.200 0.013 0.000 2.070 61 E HA -0.155 4.240 4.350 0.075 0.000 0.197 61 E C 1.949 178.559 176.600 0.016 0.000 1.004 61 E CA 1.564 57.973 56.400 0.016 0.000 0.805 61 E CB -0.302 29.399 29.700 0.002 0.000 0.744 61 E HN 0.577 nan 8.360 nan 0.000 0.451 62 N N 0.914 119.620 118.700 0.009 0.000 2.520 62 N HA -0.100 4.685 4.740 0.075 0.000 0.185 62 N C 0.443 175.963 175.510 0.015 0.000 1.068 62 N CA 0.782 53.838 53.050 0.010 0.000 0.911 62 N CB -0.019 38.469 38.487 0.002 0.000 0.961 62 N HN 0.201 nan 8.380 nan 0.000 0.446 63 D N 0.119 120.529 120.400 0.016 0.000 2.323 63 D HA 0.106 4.791 4.640 0.075 0.000 0.209 63 D C 0.530 176.847 176.300 0.029 0.000 0.973 63 D CA 0.439 54.448 54.000 0.015 0.000 0.874 63 D CB 0.609 41.413 40.800 0.007 0.000 0.930 63 D HN 0.238 nan 8.370 nan 0.000 0.521 64 L N 0.196 121.445 121.223 0.044 0.000 2.333 64 L HA 0.503 4.888 4.340 0.075 0.000 0.263 64 L C -0.457 176.469 176.870 0.092 0.000 1.014 64 L CA -0.835 54.046 54.840 0.069 0.000 0.820 64 L CB 2.483 44.581 42.059 0.065 0.000 1.352 64 L HN -0.300 nan 8.230 nan 0.000 0.421 65 L N 1.332 122.641 121.223 0.143 0.000 2.341 65 L HA 0.666 5.050 4.340 0.075 0.000 0.267 65 L C -0.949 176.009 176.870 0.145 0.000 1.009 65 L CA -0.979 53.944 54.840 0.137 0.000 0.819 65 L CB 2.727 44.889 42.059 0.172 0.000 1.323 65 L HN 0.233 nan 8.230 nan 0.000 0.425 66 V N 2.358 122.330 119.914 0.097 0.000 2.495 66 V HA 0.498 4.663 4.120 0.075 0.000 0.298 66 V C -0.542 175.580 176.094 0.047 0.000 1.031 66 V CA -0.458 61.900 62.300 0.096 0.000 0.871 66 V CB 2.095 33.976 31.823 0.097 0.000 0.988 66 V HN 0.676 nan 8.190 nan 0.000 0.432 67 R N 5.952 126.468 120.500 0.027 0.000 2.393 67 R HA 0.712 5.097 4.340 0.075 0.000 0.315 67 R C -1.234 175.075 176.300 0.014 0.000 0.952 67 R CA -0.441 55.632 56.100 -0.045 0.000 0.842 67 R CB 1.959 32.141 30.300 -0.197 0.000 1.163 67 R HN 0.579 nan 8.270 nan 0.000 0.450 68 I N 0.568 121.154 120.570 0.027 0.000 2.646 68 I HA 0.429 4.644 4.170 0.075 0.000 0.299 68 I C 0.931 177.090 176.117 0.070 0.000 1.036 68 I CA -0.582 60.771 61.300 0.089 0.000 1.074 68 I CB 2.223 40.290 38.000 0.111 0.000 1.258 68 I HN 0.883 nan 8.210 nan 0.000 0.430 69 G N 3.298 112.168 108.800 0.118 0.000 2.157 69 G HA2 -0.217 3.788 3.960 0.075 0.000 0.248 69 G HA3 -0.217 3.788 3.960 0.075 0.000 0.248 69 G C 0.174 175.123 174.900 0.083 0.000 0.979 69 G CA -0.303 44.867 45.100 0.118 0.000 0.650 69 G HN 0.570 nan 8.290 nan 0.000 0.529 70 K N -1.040 119.434 120.400 0.123 0.000 2.126 70 K HA 0.538 4.903 4.320 0.075 0.000 0.257 70 K C 0.824 177.651 176.600 0.379 0.000 1.007 70 K CA -0.070 56.274 56.287 0.094 0.000 0.928 70 K CB 1.020 33.434 32.500 -0.144 0.000 1.013 70 K HN 0.356 nan 8.250 nan 0.000 0.473 71 H N -0.332 118.845 119.070 0.178 0.000 2.067 71 H HA 0.106 4.707 4.556 0.075 0.000 0.220 71 H C 0.194 175.732 175.328 0.349 0.000 0.883 71 H CA 0.264 56.482 56.048 0.283 0.000 1.042 71 H CB 0.149 29.964 29.762 0.088 0.000 1.305 71 H HN 0.485 nan 8.280 nan 0.000 0.430 72 S N 0.695 116.381 115.700 -0.023 0.000 2.558 72 S HA -0.006 4.509 4.470 0.075 0.000 0.288 72 S C 1.538 176.007 174.600 -0.218 0.000 1.318 72 S CA 0.086 58.224 58.200 -0.103 0.000 1.056 72 S CB 0.614 63.766 63.200 -0.080 0.000 0.853 72 S HN 0.576 nan 8.310 nan 0.000 0.505 73 R N 1.732 122.101 120.500 -0.218 0.000 2.090 73 R HA -0.045 4.339 4.340 0.075 0.000 0.228 73 R C 1.785 177.888 176.300 -0.327 0.000 1.110 73 R CA 1.953 57.769 56.100 -0.473 0.000 0.973 73 R CB -0.483 29.750 30.300 -0.113 0.000 0.869 73 R HN 0.865 nan 8.270 nan 0.000 0.440 74 T N -2.065 112.390 114.554 -0.165 0.000 3.026 74 T HA 0.286 4.681 4.350 0.075 0.000 0.245 74 T C 0.777 175.429 174.700 -0.079 0.000 1.004 74 T CA -0.509 61.541 62.100 -0.083 0.000 1.069 74 T CB 0.085 68.936 68.868 -0.028 0.000 1.005 74 T HN -0.080 nan 8.240 nan 0.000 0.472 75 R N 1.782 122.233 120.500 -0.082 0.000 2.442 75 R HA 0.353 4.738 4.340 0.075 0.000 0.291 75 R C -0.101 176.163 176.300 -0.061 0.000 1.069 75 R CA -0.495 55.577 56.100 -0.047 0.000 1.022 75 R CB 0.015 30.288 30.300 -0.045 0.000 0.976 75 R HN 0.463 nan 8.270 nan 0.000 0.443 76 Y N 2.165 122.390 120.300 -0.125 0.000 2.390 76 Y HA -0.084 4.510 4.550 0.074 0.000 0.428 76 Y C 1.788 177.622 175.900 -0.111 0.000 1.338 76 Y CA 0.718 58.736 58.100 -0.136 0.000 1.977 76 Y CB 0.483 38.871 38.460 -0.121 0.000 1.730 76 Y HN 0.580 nan 8.280 nan 0.000 0.674 77 R N -0.580 119.683 120.500 -0.396 0.000 3.007 77 R HA 0.261 4.645 4.340 0.075 0.000 0.162 77 R C -0.007 176.238 176.300 -0.091 0.000 1.083 77 R CA 0.354 56.392 56.100 -0.103 0.000 1.093 77 R CB -0.029 30.308 30.300 0.063 0.000 1.305 77 R HN 0.726 nan 8.270 nan 0.000 0.511 78 N N 0.081 118.720 118.700 -0.101 0.000 2.546 78 N HA 0.320 5.104 4.740 0.075 0.000 0.286 78 N C -0.073 175.386 175.510 -0.084 0.000 1.259 78 N CA -0.076 52.943 53.050 -0.052 0.000 0.939 78 N CB 0.946 39.430 38.487 -0.005 0.000 1.243 78 N HN 0.221 nan 8.380 nan 0.000 0.511 79 I N -0.696 119.759 120.570 -0.192 0.000 3.620 79 I HA 0.039 4.253 4.170 0.075 0.000 0.255 79 I C 0.414 176.422 176.117 -0.181 0.000 1.124 79 I CA -0.211 60.933 61.300 -0.260 0.000 1.526 79 I CB 0.237 37.926 38.000 -0.519 0.000 1.681 79 I HN 0.163 nan 8.210 nan 0.000 0.420 80 E N 3.966 123.990 120.200 -0.294 0.000 2.392 80 E HA 0.191 4.586 4.350 0.075 0.000 0.264 80 E C -0.947 175.570 176.600 -0.138 0.000 1.024 80 E CA -0.195 56.067 56.400 -0.230 0.000 0.903 80 E CB 0.704 30.190 29.700 -0.356 0.000 0.963 80 E HN 0.033 nan 8.360 nan 0.000 0.432 81 K N 3.308 123.680 120.400 -0.046 0.000 2.316 81 K HA 0.489 4.853 4.320 0.075 0.000 0.251 81 K C -0.509 176.096 176.600 0.009 0.000 0.934 81 K CA -0.766 55.523 56.287 0.003 0.000 0.802 81 K CB 1.885 34.405 32.500 0.034 0.000 1.171 81 K HN 0.568 nan 8.250 nan 0.000 0.426 82 I N 0.993 121.577 120.570 0.023 0.000 2.389 82 I HA 0.206 4.421 4.170 0.075 0.000 0.288 82 I C -0.006 176.122 176.117 0.018 0.000 0.999 82 I CA -0.589 60.720 61.300 0.015 0.000 1.129 82 I CB 1.942 39.954 38.000 0.019 0.000 1.288 82 I HN 0.415 nan 8.210 nan 0.000 0.444 83 S N 6.849 122.562 115.700 0.022 0.000 2.536 83 S HA 0.648 5.162 4.470 0.075 0.000 0.298 83 S C -0.130 174.482 174.600 0.020 0.000 1.083 83 S CA -0.826 57.383 58.200 0.014 0.000 0.995 83 S CB 1.149 64.354 63.200 0.008 0.000 1.058 83 S HN 0.379 nan 8.310 nan 0.000 0.488 84 M N 3.066 122.671 119.600 0.008 0.000 2.157 84 M HA 0.371 4.896 4.480 0.075 0.000 0.304 84 M C -0.315 175.986 176.300 0.001 0.000 1.171 84 M CA -0.139 55.167 55.300 0.009 0.000 1.157 84 M CB -0.246 32.353 32.600 -0.002 0.000 1.403 84 M HN 0.539 nan 8.290 nan 0.000 0.473 85 L N 1.004 122.230 121.223 0.006 0.000 2.282 85 L HA 0.264 4.649 4.340 0.075 0.000 0.288 85 L C 1.354 178.211 176.870 -0.021 0.000 1.033 85 L CA -0.201 54.639 54.840 0.001 0.000 0.807 85 L CB 1.257 43.334 42.059 0.030 0.000 1.209 85 L HN 0.804 nan 8.230 nan 0.000 0.423 86 E N 2.648 122.818 120.200 -0.051 0.000 2.033 86 E HA 0.002 4.396 4.350 0.075 0.000 0.189 86 E C 0.253 176.827 176.600 -0.043 0.000 0.979 86 E CA 0.967 57.327 56.400 -0.066 0.000 0.802 86 E CB 0.669 30.300 29.700 -0.114 0.000 0.763 86 E HN 0.347 nan 8.360 nan 0.000 0.449 87 K N 0.371 120.764 120.400 -0.011 0.000 2.557 87 K HA 0.336 4.700 4.320 0.075 0.000 0.257 87 K C -1.521 175.124 176.600 0.074 0.000 0.933 87 K CA -0.492 55.783 56.287 -0.020 0.000 0.820 87 K CB 1.575 34.051 32.500 -0.040 0.000 1.330 87 K HN 0.023 nan 8.250 nan 0.000 0.432 88 I N 3.321 123.890 120.570 -0.003 0.000 2.437 88 I HA 0.363 4.578 4.170 0.075 0.000 0.298 88 I C -0.901 175.270 176.117 0.090 0.000 0.984 88 I CA -0.822 60.567 61.300 0.147 0.000 1.214 88 I CB 0.978 39.044 38.000 0.110 0.000 1.365 88 I HN 0.454 nan 8.210 nan 0.000 0.469 89 Y N 5.941 126.431 120.300 0.317 0.000 2.329 89 Y HA 0.535 5.130 4.550 0.075 0.000 0.328 89 Y C -0.298 175.909 175.900 0.512 0.000 0.992 89 Y CA -0.656 57.692 58.100 0.413 0.000 1.151 89 Y CB 1.543 40.267 38.460 0.441 0.000 1.150 89 Y HN 0.318 nan 8.280 nan 0.000 0.450 90 I N 3.220 124.083 120.570 0.490 0.000 2.437 90 I HA 0.174 4.389 4.170 0.075 0.000 0.298 90 I C 0.376 176.533 176.117 0.066 0.000 0.984 90 I CA -0.840 60.619 61.300 0.264 0.000 1.214 90 I CB 0.849 38.972 38.000 0.206 0.000 1.365 90 I HN 0.630 nan 8.210 nan 0.000 0.469 91 H N 8.175 126.860 119.070 -0.642 0.000 3.064 91 H HA 0.010 4.618 4.556 0.087 0.000 0.329 91 H C -1.689 173.439 175.328 -0.332 0.000 1.020 91 H CA -0.742 54.643 56.048 -1.106 0.000 1.402 91 H CB 1.294 30.443 29.762 -1.021 0.000 1.379 91 H HN 0.357 nan 8.280 nan 0.000 0.594 92 P HA -0.055 nan 4.420 nan 0.000 0.226 92 P C 0.589 177.964 177.300 0.125 0.000 1.153 92 P CA 1.125 64.197 63.100 -0.048 0.000 0.777 92 P CB 0.294 31.940 31.700 -0.091 0.000 0.794 93 R N -1.570 119.153 120.500 0.372 0.000 2.586 93 R HA 0.130 4.515 4.340 0.075 0.000 0.336 93 R C 0.108 176.481 176.300 0.120 0.000 1.060 93 R CA -0.742 55.481 56.100 0.205 0.000 1.079 93 R CB -0.309 30.088 30.300 0.162 0.000 1.317 93 R HN 0.065 nan 8.270 nan 0.000 0.568 94 Y N 2.044 122.367 120.300 0.039 0.000 2.802 94 Y HA -0.071 4.520 4.550 0.068 0.000 0.333 94 Y C -0.126 175.765 175.900 -0.016 0.000 1.244 94 Y CA -0.408 57.695 58.100 0.004 0.000 1.558 94 Y CB 0.036 38.546 38.460 0.084 0.000 1.233 94 Y HN -0.056 nan 8.280 nan 0.000 0.547 95 N N 8.589 127.205 118.700 -0.139 0.000 3.091 95 N HA 0.038 4.823 4.740 0.075 0.000 0.255 95 N C -0.020 175.189 175.510 -0.502 0.000 1.204 95 N CA -0.658 52.138 53.050 -0.423 0.000 0.990 95 N CB -0.238 38.090 38.487 -0.265 0.000 1.260 95 N HN 0.794 nan 8.380 nan 0.000 0.502 96 W N 2.919 123.754 121.300 -0.776 0.000 3.168 96 W HA 0.073 4.773 4.660 0.066 0.000 0.332 96 W C 0.799 177.153 176.519 -0.275 0.000 1.193 96 W CA -0.445 56.591 57.345 -0.516 0.000 1.746 96 W CB -0.949 28.161 29.460 -0.583 0.000 0.907 96 W HN 0.547 nan 8.180 nan 0.000 0.726 97 E N 2.628 122.628 120.200 -0.333 0.000 2.639 97 E HA -0.404 3.991 4.350 0.075 0.000 0.252 97 E C 1.093 177.511 176.600 -0.303 0.000 1.088 97 E CA 3.260 59.494 56.400 -0.276 0.000 1.348 97 E CB -0.281 29.263 29.700 -0.260 0.000 1.203 97 E HN 0.555 nan 8.360 nan 0.000 0.460 98 N N -2.490 116.019 118.700 -0.318 0.000 1.975 98 N HA 0.015 4.800 4.740 0.075 0.000 0.220 98 N C -0.046 175.236 175.510 -0.379 0.000 1.413 98 N CA 0.576 53.358 53.050 -0.446 0.000 0.722 98 N CB -0.626 37.647 38.487 -0.356 0.000 1.151 98 N HN 0.252 nan 8.380 nan 0.000 0.557 99 L N 0.285 121.408 121.223 -0.166 0.000 3.717 99 L HA -0.227 4.158 4.340 0.075 0.000 0.414 99 L C -0.632 176.333 176.870 0.157 0.000 1.228 99 L CA 0.843 55.742 54.840 0.098 0.000 0.918 99 L CB -1.511 40.582 42.059 0.056 0.000 1.865 99 L HN 0.298 nan 8.230 nan 0.000 0.922 100 D N 1.552 121.989 120.400 0.061 0.000 2.390 100 D HA 0.245 4.930 4.640 0.075 0.000 0.249 100 D C 0.865 177.212 176.300 0.078 0.000 1.144 100 D CA 0.311 54.341 54.000 0.050 0.000 0.880 100 D CB 0.444 41.225 40.800 -0.032 0.000 1.182 100 D HN 0.207 nan 8.370 nan 0.000 0.451 101 R N 2.137 122.645 120.500 0.013 0.000 3.261 101 R HA -0.194 4.191 4.340 0.075 0.000 0.257 101 R C -0.871 175.405 176.300 -0.039 0.000 1.014 101 R CA 0.422 56.447 56.100 -0.125 0.000 0.681 101 R CB -1.556 28.495 30.300 -0.415 0.000 1.155 101 R HN 0.464 nan 8.270 nan 0.000 0.424 102 D N 1.494 121.915 120.400 0.036 0.000 2.508 102 D HA 0.356 5.041 4.640 0.075 0.000 0.224 102 D C -0.240 176.012 176.300 -0.080 0.000 1.171 102 D CA 0.056 54.028 54.000 -0.048 0.000 1.006 102 D CB 0.167 41.075 40.800 0.179 0.000 1.073 102 D HN 0.392 nan 8.370 nan 0.000 0.513 103 I N 1.237 121.696 120.570 -0.184 0.000 2.752 103 I HA 0.683 4.898 4.170 0.075 0.000 0.295 103 I C -1.835 174.279 176.117 -0.005 0.000 1.219 103 I CA -0.574 60.711 61.300 -0.026 0.000 1.030 103 I CB 1.762 39.795 38.000 0.056 0.000 1.259 103 I HN 0.303 nan 8.210 nan 0.000 0.423 104 A N 6.968 129.929 122.820 0.236 0.000 2.594 104 A HA 0.805 5.170 4.320 0.075 0.000 0.295 104 A C -2.131 175.755 177.584 0.503 0.000 1.071 104 A CA -0.516 51.768 52.037 0.411 0.000 0.685 104 A CB 1.678 20.804 19.000 0.211 0.000 1.285 104 A HN 0.623 nan 8.150 nan 0.000 0.405 105 L N 1.216 122.790 121.223 0.585 0.000 2.342 105 L HA 0.711 5.096 4.340 0.075 0.000 0.271 105 L C -0.449 176.743 176.870 0.536 0.000 1.008 105 L CA -0.350 54.759 54.840 0.448 0.000 0.818 105 L CB 2.005 44.187 42.059 0.205 0.000 1.296 105 L HN 0.763 nan 8.230 nan 0.000 0.427 106 M N 3.036 122.907 119.600 0.453 0.000 2.259 106 M HA 0.371 4.896 4.480 0.075 0.000 0.304 106 M C -0.919 175.468 176.300 0.144 0.000 1.019 106 M CA -0.789 54.701 55.300 0.317 0.000 0.922 106 M CB 2.214 34.938 32.600 0.206 0.000 1.600 106 M HN 0.193 nan 8.290 nan 0.000 0.433 107 K N 4.074 124.424 120.400 -0.084 0.000 2.227 107 K HA 0.559 4.924 4.320 0.075 0.000 0.280 107 K C -1.416 174.999 176.600 -0.309 0.000 1.041 107 K CA -0.139 55.760 56.287 -0.647 0.000 0.905 107 K CB 0.611 32.654 32.500 -0.762 0.000 1.068 107 K HN 0.710 nan 8.250 nan 0.000 0.470 108 L N 5.440 126.480 121.223 -0.306 0.000 2.326 108 L HA 0.269 4.654 4.340 0.075 0.000 0.278 108 L C 1.375 178.158 176.870 -0.145 0.000 1.092 108 L CA -0.433 54.319 54.840 -0.146 0.000 0.810 108 L CB 1.076 43.082 42.059 -0.088 0.000 1.153 108 L HN 0.775 nan 8.230 nan 0.000 0.439 109 K N 1.510 121.856 120.400 -0.090 0.000 2.057 109 K HA -0.086 4.279 4.320 0.075 0.000 0.206 109 K C 0.701 177.259 176.600 -0.070 0.000 1.050 109 K CA 1.300 57.538 56.287 -0.080 0.000 0.935 109 K CB 0.172 32.641 32.500 -0.053 0.000 0.715 109 K HN 0.360 nan 8.250 nan 0.000 0.439 110 K N 1.671 122.039 120.400 -0.052 0.000 2.414 110 K HA 0.222 4.587 4.320 0.075 0.000 0.251 110 K C -2.733 173.844 176.600 -0.038 0.000 1.037 110 K CA -2.283 53.981 56.287 -0.040 0.000 0.980 110 K CB 1.373 33.860 32.500 -0.022 0.000 1.280 110 K HN -0.223 nan 8.250 nan 0.000 0.451 111 P HA -0.072 nan 4.420 nan 0.000 0.268 111 P C -0.770 176.509 177.300 -0.035 0.000 1.208 111 P CA -0.450 62.621 63.100 -0.048 0.000 0.777 111 P CB 0.790 32.451 31.700 -0.064 0.000 0.875 112 V N 1.597 121.502 119.914 -0.014 0.000 2.612 112 V HA 0.569 4.734 4.120 0.075 0.000 0.301 112 V C 0.108 176.155 176.094 -0.079 0.000 1.046 112 V CA -0.666 61.640 62.300 0.009 0.000 0.946 112 V CB 1.429 33.312 31.823 0.101 0.000 1.003 112 V HN 0.676 nan 8.190 nan 0.000 0.459 113 A N 4.758 127.551 122.820 -0.045 0.000 2.328 113 A HA 0.670 5.035 4.320 0.075 0.000 0.284 113 A C -0.442 177.168 177.584 0.044 0.000 1.160 113 A CA -0.319 51.654 52.037 -0.106 0.000 0.818 113 A CB -0.016 18.961 19.000 -0.038 0.000 1.087 113 A HN 0.556 nan 8.150 nan 0.000 0.504 114 F N 1.717 121.702 119.950 0.058 0.000 2.496 114 F HA 0.418 4.988 4.527 0.073 0.000 0.344 114 F C 1.377 177.223 175.800 0.077 0.000 1.155 114 F CA 0.274 58.326 58.000 0.088 0.000 1.302 114 F CB 0.405 39.484 39.000 0.132 0.000 1.159 114 F HN 0.757 nan 8.300 nan 0.000 0.595 115 S N -0.449 115.413 115.700 0.270 0.000 2.929 115 S HA 0.352 4.867 4.470 0.075 0.000 0.311 115 S C 0.161 174.723 174.600 -0.062 0.000 1.213 115 S CA -0.715 57.541 58.200 0.093 0.000 0.908 115 S CB 1.161 64.426 63.200 0.109 0.000 1.287 115 S HN 0.344 nan 8.310 nan 0.000 0.594 116 D N 0.107 120.305 120.400 -0.335 0.000 2.219 116 D HA 0.059 4.744 4.640 0.075 0.000 0.205 116 D C 0.896 176.836 176.300 -0.600 0.000 0.970 116 D CA 1.443 55.098 54.000 -0.575 0.000 0.851 116 D CB -0.289 39.978 40.800 -0.888 0.000 0.943 116 D HN 0.585 nan 8.370 nan 0.000 0.488 117 Y N -0.581 119.703 120.300 -0.027 0.000 2.458 117 Y HA 0.371 4.965 4.550 0.074 0.000 0.254 117 Y C 0.701 176.585 175.900 -0.027 0.000 1.120 117 Y CA -0.181 57.888 58.100 -0.051 0.000 1.282 117 Y CB 0.740 39.178 38.460 -0.035 0.000 1.109 117 Y HN -0.203 nan 8.280 nan 0.000 0.526 118 I N 0.341 120.987 120.570 0.127 0.000 2.497 118 I HA 0.329 4.544 4.170 0.075 0.000 0.284 118 I C -1.231 174.990 176.117 0.172 0.000 1.060 118 I CA -0.476 60.922 61.300 0.162 0.000 1.071 118 I CB 1.528 39.666 38.000 0.230 0.000 1.216 118 I HN 0.013 nan 8.210 nan 0.000 0.442 119 H N 7.277 126.306 119.070 -0.069 0.000 3.046 119 H HA 0.570 5.172 4.556 0.076 0.000 0.363 119 H C -3.006 172.242 175.328 -0.134 0.000 1.203 119 H CA -1.393 54.494 56.048 -0.268 0.000 1.169 119 H CB 3.234 32.908 29.762 -0.148 0.000 1.851 119 H HN 0.159 nan 8.280 nan 0.000 0.546 120 P HA 0.207 nan 4.420 nan 0.000 0.287 120 P C -0.703 176.554 177.300 -0.071 0.000 1.270 120 P CA -0.571 62.359 63.100 -0.283 0.000 0.844 120 P CB 2.017 33.476 31.700 -0.402 0.000 1.068 121 V N 2.460 122.267 119.914 -0.177 0.000 3.003 121 V HA 0.177 4.342 4.120 0.075 0.000 0.305 121 V C -0.136 175.707 176.094 -0.419 0.000 1.078 121 V CA -0.105 61.764 62.300 -0.719 0.000 1.083 121 V CB 0.693 31.833 31.823 -1.139 0.000 1.039 121 V HN 0.675 nan 8.190 nan 0.000 0.481 122 C N 5.309 124.311 119.300 -0.498 0.000 2.398 122 C HA 0.530 5.035 4.460 0.075 0.000 0.364 122 C C 0.102 174.982 174.990 -0.182 0.000 1.219 122 C CA -0.911 57.865 59.018 -0.402 0.000 2.312 122 C CB 0.258 27.481 27.740 -0.862 0.000 2.428 122 C HN 0.733 nan 8.230 nan 0.000 0.564 123 L N 4.614 125.838 121.223 0.002 0.000 2.307 123 L HA 0.403 4.787 4.340 0.075 0.000 0.282 123 L C -1.918 175.167 176.870 0.358 0.000 1.051 123 L CA -1.434 53.502 54.840 0.160 0.000 0.804 123 L CB 0.983 43.110 42.059 0.113 0.000 1.197 123 L HN 0.447 nan 8.230 nan 0.000 0.431 124 P HA 0.029 nan 4.420 nan 0.000 0.271 124 P C -1.093 176.337 177.300 0.217 0.000 1.220 124 P CA -0.335 62.907 63.100 0.238 0.000 0.768 124 P CB 0.626 32.366 31.700 0.066 0.000 0.848 125 D N 3.106 123.548 120.400 0.070 0.000 2.371 125 D HA 0.020 4.705 4.640 0.075 0.000 0.242 125 D C 1.219 177.371 176.300 -0.247 0.000 1.218 125 D CA -0.533 53.508 54.000 0.068 0.000 0.945 125 D CB 1.255 42.067 40.800 0.021 0.000 1.137 125 D HN 0.303 nan 8.370 nan 0.000 0.464 126 R N 0.198 120.571 120.500 -0.212 0.000 2.096 126 R HA -0.243 4.142 4.340 0.075 0.000 0.240 126 R C 2.181 178.200 176.300 -0.467 0.000 1.139 126 R CA 2.140 57.890 56.100 -0.584 0.000 0.952 126 R CB -0.227 30.035 30.300 -0.062 0.000 0.854 126 R HN 0.720 nan 8.270 nan 0.000 0.436 127 E N -0.299 119.746 120.200 -0.258 0.000 2.085 127 E HA -0.113 4.282 4.350 0.075 0.000 0.194 127 E C -0.306 176.130 176.600 -0.274 0.000 0.994 127 E CA 1.320 57.591 56.400 -0.214 0.000 0.801 127 E CB -0.010 29.604 29.700 -0.142 0.000 0.743 127 E HN 0.229 nan 8.360 nan 0.000 0.453 128 T N 1.975 116.321 114.554 -0.345 0.000 2.784 128 T HA 0.152 4.547 4.350 0.075 0.000 0.291 128 T C 0.414 174.874 174.700 -0.399 0.000 0.942 128 T CA 0.102 61.941 62.100 -0.434 0.000 1.161 128 T CB 1.029 69.465 68.868 -0.720 0.000 0.885 128 T HN 0.261 nan 8.240 nan 0.000 0.534 129 L N 2.470 123.658 121.223 -0.058 0.000 2.072 129 L HA -0.124 4.261 4.340 0.075 0.000 0.487 129 L C 0.647 177.541 176.870 0.040 0.000 0.716 129 L CA 0.957 55.814 54.840 0.028 0.000 3.179 129 L CB -1.048 40.942 42.059 -0.115 0.000 0.702 129 L HN 0.595 nan 8.230 nan 0.000 0.758 130 L N 2.732 123.860 121.223 -0.157 0.000 2.376 130 L HA 0.171 4.556 4.340 0.075 0.000 0.250 130 L C 0.033 176.713 176.870 -0.316 0.000 1.335 130 L CA 0.768 55.415 54.840 -0.322 0.000 1.214 130 L CB -0.456 41.352 42.059 -0.419 0.000 1.395 130 L HN 0.381 nan 8.230 nan 0.000 0.424 131 Q N 1.579 121.170 119.800 -0.348 0.000 2.372 131 Q HA 0.469 4.854 4.340 0.075 0.000 0.273 131 Q C -0.340 175.349 176.000 -0.520 0.000 1.078 131 Q CA -0.742 54.747 55.803 -0.523 0.000 0.806 131 Q CB 2.693 30.892 28.738 -0.898 0.000 1.332 131 Q HN 0.538 nan 8.270 nan 0.000 0.435 132 A N 0.598 123.183 122.820 -0.392 0.000 2.520 132 A HA 0.451 4.816 4.320 0.075 0.000 0.245 132 A C 1.186 178.614 177.584 -0.260 0.000 1.072 132 A CA 1.215 53.087 52.037 -0.275 0.000 0.761 132 A CB -0.537 18.340 19.000 -0.205 0.000 1.004 132 A HN 1.069 nan 8.150 nan 0.000 0.499 133 G N 0.700 109.416 108.800 -0.139 0.000 2.241 133 G HA2 -0.221 3.784 3.960 0.075 0.000 0.244 133 G HA3 -0.221 3.784 3.960 0.075 0.000 0.244 133 G C 0.116 175.095 174.900 0.132 0.000 0.998 133 G CA 0.327 45.409 45.100 -0.031 0.000 0.621 133 G HN 0.740 nan 8.290 nan 0.000 0.519 134 Y N 1.378 121.629 120.300 -0.082 0.000 2.411 134 Y HA 0.554 5.148 4.550 0.074 0.000 0.333 134 Y C 1.094 176.964 175.900 -0.050 0.000 1.186 134 Y CA -0.833 57.223 58.100 -0.074 0.000 1.381 134 Y CB 0.580 38.981 38.460 -0.099 0.000 1.273 134 Y HN 0.102 nan 8.280 nan 0.000 0.546 135 K N 1.385 121.851 120.400 0.111 0.000 2.159 135 K HA 0.637 5.001 4.320 0.075 0.000 0.266 135 K C 0.303 176.906 176.600 0.006 0.000 0.975 135 K CA -0.474 55.842 56.287 0.048 0.000 0.865 135 K CB 1.550 34.058 32.500 0.013 0.000 1.087 135 K HN 0.874 nan 8.250 nan 0.000 0.446 136 G N 1.316 110.073 108.800 -0.071 0.000 3.108 136 G HA2 0.553 4.558 3.960 0.075 0.000 0.268 136 G HA3 0.553 4.558 3.960 0.075 0.000 0.268 136 G C -1.340 173.171 174.900 -0.647 0.000 1.361 136 G CA -0.591 44.231 45.100 -0.464 0.000 1.047 136 G HN 0.509 nan 8.290 nan 0.000 0.540 137 R N -0.758 119.291 120.500 -0.751 0.000 2.575 137 R HA 0.591 4.976 4.340 0.075 0.000 0.293 137 R C -1.605 174.449 176.300 -0.410 0.000 0.983 137 R CA -0.422 55.449 56.100 -0.381 0.000 0.887 137 R CB 2.144 32.408 30.300 -0.061 0.000 1.184 137 R HN 0.360 nan 8.270 nan 0.000 0.445 138 V N 2.543 122.324 119.914 -0.221 0.000 2.628 138 V HA 0.612 4.777 4.120 0.075 0.000 0.306 138 V C -0.226 175.846 176.094 -0.036 0.000 1.045 138 V CA -0.705 61.568 62.300 -0.045 0.000 0.905 138 V CB 1.891 33.790 31.823 0.127 0.000 0.997 138 V HN 0.983 nan 8.190 nan 0.000 0.436 139 T N 0.065 114.601 114.554 -0.029 0.000 2.909 139 T HA 0.935 5.330 4.350 0.075 0.000 0.299 139 T C -0.220 174.392 174.700 -0.147 0.000 1.073 139 T CA -0.328 61.695 62.100 -0.129 0.000 0.999 139 T CB 2.048 70.802 68.868 -0.191 0.000 1.098 139 T HN 1.429 nan 8.240 nan 0.000 0.477 140 G N -0.106 108.535 108.800 -0.266 0.000 2.451 140 G HA2 0.445 4.450 3.960 0.075 0.000 0.292 140 G HA3 0.445 4.450 3.960 0.075 0.000 0.292 140 G C -1.379 173.340 174.900 -0.302 0.000 1.427 140 G CA -0.846 44.100 45.100 -0.257 0.000 0.792 140 G HN 0.656 nan 8.290 nan 0.000 0.498 141 W N 1.280 122.609 121.300 0.049 0.000 3.067 141 W HA 0.391 5.095 4.660 0.073 0.000 0.417 141 W C 1.020 177.566 176.519 0.045 0.000 1.029 141 W CA -0.277 57.087 57.345 0.033 0.000 1.992 141 W CB 0.778 30.258 29.460 0.034 0.000 1.122 141 W HN 0.784 nan 8.180 nan 0.000 0.681 142 G N 1.382 110.298 108.800 0.195 0.000 2.651 142 G HA2 0.007 4.012 3.960 0.075 0.000 0.260 142 G HA3 0.007 4.012 3.960 0.075 0.000 0.260 142 G C 0.259 175.229 174.900 0.118 0.000 1.216 142 G CA -0.486 44.704 45.100 0.151 0.000 0.913 142 G HN -0.085 nan 8.290 nan 0.000 0.535 143 N N -0.551 118.208 118.700 0.099 0.000 2.412 143 N HA -0.010 4.775 4.740 0.075 0.000 0.254 143 N C 1.331 176.882 175.510 0.068 0.000 1.232 143 N CA -0.059 53.039 53.050 0.079 0.000 0.880 143 N CB 1.050 39.578 38.487 0.069 0.000 1.076 143 N HN 0.344 nan 8.380 nan 0.000 0.458 144 L N 0.315 121.573 121.223 0.059 0.000 2.554 144 L HA 0.084 4.469 4.340 0.075 0.000 0.226 144 L C 1.096 177.993 176.870 0.044 0.000 1.137 144 L CA 0.597 55.466 54.840 0.049 0.000 0.863 144 L CB -0.671 41.415 42.059 0.044 0.000 0.985 144 L HN 0.628 nan 8.230 nan 0.000 0.451 145 K N -0.443 119.984 120.400 0.045 0.000 2.610 145 K HA 0.338 4.703 4.320 0.075 0.000 0.278 145 K C 0.296 176.921 176.600 0.041 0.000 0.964 145 K CA -0.523 55.788 56.287 0.039 0.000 0.859 145 K CB 0.508 33.028 32.500 0.033 0.000 1.434 145 K HN 0.021 nan 8.250 nan 0.000 0.410 146 E N 1.020 121.243 120.200 0.039 0.000 2.153 146 E HA -0.102 4.293 4.350 0.075 0.000 0.194 146 E C 1.137 177.758 176.600 0.035 0.000 0.988 146 E CA 1.205 57.629 56.400 0.039 0.000 0.811 146 E CB -0.473 29.248 29.700 0.036 0.000 0.746 146 E HN 1.034 nan 8.360 nan 0.000 0.466 153 S N 0.304 116.038 115.700 0.058 0.000 2.406 153 S HA 0.146 4.661 4.470 0.075 0.000 0.228 153 S C 0.786 175.403 174.600 0.027 0.000 1.020 153 S CA 0.762 58.983 58.200 0.035 0.000 0.965 153 S CB 0.203 63.416 63.200 0.020 0.000 0.798 153 S HN 0.329 nan 8.310 nan 0.000 0.488 154 V N 1.073 121.004 119.914 0.029 0.000 3.078 154 V HA 0.475 4.639 4.120 0.075 0.000 0.311 154 V C -0.610 175.459 176.094 -0.041 0.000 1.138 154 V CA -1.258 60.975 62.300 -0.113 0.000 1.007 154 V CB 2.037 33.724 31.823 -0.226 0.000 1.045 154 V HN 0.453 nan 8.190 nan 0.000 0.432 155 L N 3.572 124.693 121.223 -0.169 0.000 2.525 155 L HA 0.180 4.565 4.340 0.075 0.000 0.278 155 L C 0.066 176.744 176.870 -0.320 0.000 1.218 155 L CA 0.960 55.464 54.840 -0.559 0.000 0.878 155 L CB 0.260 41.930 42.059 -0.647 0.000 1.127 155 L HN 0.621 nan 8.230 nan 0.000 0.492 156 Q N 3.897 123.488 119.800 -0.349 0.000 2.235 156 Q HA 0.656 5.041 4.340 0.075 0.000 0.256 156 Q C -1.079 174.826 176.000 -0.159 0.000 0.951 156 Q CA -0.606 55.098 55.803 -0.165 0.000 0.890 156 Q CB 2.186 30.869 28.738 -0.091 0.000 1.279 156 Q HN 0.559 nan 8.270 nan 0.000 0.444 157 V N 0.627 120.487 119.914 -0.090 0.000 2.962 157 V HA 0.774 4.939 4.120 0.075 0.000 0.313 157 V C -0.697 175.380 176.094 -0.028 0.000 1.099 157 V CA -0.873 61.382 62.300 -0.075 0.000 0.971 157 V CB 2.408 34.183 31.823 -0.080 0.000 1.028 157 V HN 0.510 nan 8.190 nan 0.000 0.430 158 V N 2.211 122.114 119.914 -0.019 0.000 3.023 158 V HA 0.546 4.711 4.120 0.075 0.000 0.294 158 V C -1.596 174.495 176.094 -0.005 0.000 1.324 158 V CA -0.515 61.796 62.300 0.019 0.000 0.979 158 V CB 2.671 34.528 31.823 0.058 0.000 1.093 158 V HN 0.975 nan 8.190 nan 0.000 0.434 159 N N 4.968 123.683 118.700 0.024 0.000 2.456 159 N HA 0.840 5.625 4.740 0.075 0.000 0.288 159 N C -0.929 174.589 175.510 0.012 0.000 1.059 159 N CA -0.218 52.827 53.050 -0.009 0.000 0.946 159 N CB 1.622 40.132 38.487 0.038 0.000 1.150 159 N HN 0.734 nan 8.380 nan 0.000 0.479 160 L N -1.133 120.046 121.223 -0.073 0.000 2.518 160 L HA 0.726 5.111 4.340 0.075 0.000 0.257 160 L C -2.981 173.826 176.870 -0.105 0.000 0.980 160 L CA -2.025 52.727 54.840 -0.147 0.000 0.837 160 L CB 1.759 43.750 42.059 -0.112 0.000 1.410 160 L HN 0.255 nan 8.230 nan 0.000 0.410 161 P HA 0.308 nan 4.420 nan 0.000 0.275 161 P C -0.364 176.907 177.300 -0.049 0.000 1.227 161 P CA 0.170 63.192 63.100 -0.131 0.000 0.781 161 P CB 0.807 32.381 31.700 -0.210 0.000 0.906 162 I N 2.340 122.894 120.570 -0.027 0.000 2.588 162 I HA 0.034 4.249 4.170 0.075 0.000 0.283 162 I C 0.617 176.638 176.117 -0.158 0.000 1.119 162 I CA 0.004 61.235 61.300 -0.116 0.000 1.419 162 I CB 0.569 38.422 38.000 -0.244 0.000 1.394 162 I HN 0.062 nan 8.210 nan 0.000 0.562 163 V N 6.184 125.978 119.914 -0.201 0.000 2.539 163 V HA 0.172 4.337 4.120 0.075 0.000 0.292 163 V C 0.149 176.103 176.094 -0.235 0.000 1.045 163 V CA -0.900 61.225 62.300 -0.290 0.000 0.945 163 V CB 1.462 32.944 31.823 -0.568 0.000 0.993 163 V HN 0.711 nan 8.190 nan 0.000 0.464 164 E N 4.465 124.544 120.200 -0.202 0.000 2.442 164 E HA -0.042 4.353 4.350 0.075 0.000 0.262 164 E C 0.903 177.437 176.600 -0.111 0.000 1.004 164 E CA -0.237 56.078 56.400 -0.141 0.000 0.928 164 E CB 0.828 30.462 29.700 -0.110 0.000 0.937 164 E HN 0.582 nan 8.360 nan 0.000 0.446 165 R N 2.879 123.346 120.500 -0.055 0.000 2.112 165 R HA -0.157 4.228 4.340 0.075 0.000 0.242 165 R C -0.781 175.526 176.300 0.012 0.000 1.137 165 R CA 2.206 58.308 56.100 0.004 0.000 0.944 165 R CB -1.237 29.080 30.300 0.028 0.000 0.857 165 R HN 0.410 nan 8.270 nan 0.000 0.435 166 P HA -0.133 nan 4.420 nan 0.000 0.216 166 P C 1.210 178.515 177.300 0.008 0.000 1.150 166 P CA 1.154 64.260 63.100 0.011 0.000 0.837 166 P CB 0.016 31.717 31.700 0.001 0.000 0.786 167 V N -0.548 119.339 119.914 -0.045 0.000 2.307 167 V HA -0.272 3.893 4.120 0.075 0.000 0.245 167 V C 2.584 178.644 176.094 -0.056 0.000 1.045 167 V CA 1.964 64.224 62.300 -0.066 0.000 1.024 167 V CB -1.650 30.065 31.823 -0.179 0.000 0.651 167 V HN 0.190 nan 8.190 nan 0.000 0.449 168 c N 0.272 118.799 118.600 -0.123 0.000 2.385 168 c HA -0.251 4.364 4.570 0.075 0.000 0.275 168 c C 2.834 177.108 174.090 0.307 0.000 1.207 168 c CA 1.858 58.217 56.329 0.049 0.000 1.760 168 c CB -1.006 41.542 42.510 0.065 0.000 2.051 168 c HN 0.698 nan 8.230 nan 0.000 0.467 169 K N 0.903 121.420 120.400 0.196 0.000 2.031 169 K HA -0.118 4.247 4.320 0.075 0.000 0.205 169 K C 1.175 177.871 176.600 0.160 0.000 1.049 169 K CA 1.933 58.329 56.287 0.181 0.000 0.939 169 K CB -0.266 32.303 32.500 0.114 0.000 0.717 169 K HN 0.395 nan 8.250 nan 0.000 0.438 170 D N 0.523 121.003 120.400 0.134 0.000 2.349 170 D HA -0.056 4.629 4.640 0.075 0.000 0.224 170 D C 1.414 177.812 176.300 0.163 0.000 1.029 170 D CA 0.790 54.863 54.000 0.122 0.000 0.879 170 D CB 0.450 41.304 40.800 0.091 0.000 0.906 170 D HN 0.381 nan 8.370 nan 0.000 0.528 171 S N -1.152 114.691 115.700 0.238 0.000 2.496 171 S HA 0.012 4.526 4.470 0.075 0.000 0.224 171 S C 1.001 175.751 174.600 0.250 0.000 0.996 171 S CA 0.088 58.463 58.200 0.291 0.000 0.927 171 S CB 0.396 63.886 63.200 0.484 0.000 0.774 171 S HN 0.090 nan 8.310 nan 0.000 0.524 172 T N -0.133 114.560 114.554 0.231 0.000 2.868 172 T HA 0.506 4.901 4.350 0.075 0.000 0.306 172 T C 0.006 174.773 174.700 0.112 0.000 1.224 172 T CA -0.813 61.405 62.100 0.196 0.000 1.012 172 T CB 1.698 70.737 68.868 0.284 0.000 1.221 172 T HN 0.138 nan 8.240 nan 0.000 0.499 173 R N 1.515 122.053 120.500 0.064 0.000 2.223 173 R HA 0.338 4.723 4.340 0.075 0.000 0.198 173 R C 0.561 176.839 176.300 -0.036 0.000 0.984 173 R CA 0.109 56.218 56.100 0.014 0.000 1.018 173 R CB -0.071 30.229 30.300 -0.000 0.000 0.945 173 R HN 0.549 nan 8.270 nan 0.000 0.479 174 I N 2.519 123.042 120.570 -0.078 0.000 2.821 174 I HA -0.133 4.082 4.170 0.075 0.000 0.294 174 I C 0.874 176.907 176.117 -0.139 0.000 1.210 174 I CA 0.338 61.512 61.300 -0.210 0.000 1.430 174 I CB 0.144 37.838 38.000 -0.511 0.000 1.356 174 I HN 0.069 nan 8.210 nan 0.000 0.563 175 R N 6.304 126.716 120.500 -0.147 0.000 2.446 175 R HA 0.114 4.499 4.340 0.075 0.000 0.314 175 R C -0.288 175.969 176.300 -0.071 0.000 1.003 175 R CA -0.492 55.555 56.100 -0.087 0.000 1.018 175 R CB 0.245 30.490 30.300 -0.091 0.000 0.945 175 R HN 0.411 nan 8.270 nan 0.000 0.419 176 I N 2.787 123.357 120.570 -0.000 0.000 2.886 176 I HA 0.227 4.442 4.170 0.075 0.000 0.299 176 I C 0.894 177.055 176.117 0.074 0.000 1.044 176 I CA 0.035 61.375 61.300 0.067 0.000 1.310 176 I CB 1.555 39.640 38.000 0.143 0.000 1.441 176 I HN 0.612 nan 8.210 nan 0.000 0.578 177 T N 2.200 116.828 114.554 0.123 0.000 2.894 177 T HA 0.214 4.609 4.350 0.075 0.000 0.309 177 T C 0.325 175.101 174.700 0.127 0.000 1.208 177 T CA -0.439 61.715 62.100 0.091 0.000 1.016 177 T CB 1.539 70.445 68.868 0.064 0.000 1.192 177 T HN 0.457 nan 8.240 nan 0.000 0.491 178 D N 1.083 121.531 120.400 0.080 0.000 2.310 178 D HA -0.046 4.639 4.640 0.075 0.000 0.212 178 D C 1.163 177.500 176.300 0.061 0.000 0.965 178 D CA 0.803 54.846 54.000 0.073 0.000 0.879 178 D CB 0.166 40.974 40.800 0.013 0.000 0.921 178 D HN 0.370 nan 8.370 nan 0.000 0.510 179 N N 0.121 118.861 118.700 0.068 0.000 2.362 179 N HA 0.063 4.848 4.740 0.075 0.000 0.204 179 N C 0.230 175.886 175.510 0.242 0.000 1.166 179 N CA 0.202 53.312 53.050 0.100 0.000 0.831 179 N CB 0.493 38.989 38.487 0.015 0.000 1.008 179 N HN 0.278 nan 8.380 nan 0.000 0.472 180 M N 0.215 119.991 119.600 0.292 0.000 2.602 180 M HA 0.477 5.001 4.480 0.075 0.000 0.312 180 M C -0.851 175.678 176.300 0.383 0.000 1.181 180 M CA -1.094 54.391 55.300 0.308 0.000 0.910 180 M CB 2.223 35.040 32.600 0.362 0.000 1.723 180 M HN -0.041 nan 8.290 nan 0.000 0.459 181 F N -0.075 119.970 119.950 0.158 0.000 2.631 181 F HA 0.927 5.499 4.527 0.074 0.000 0.328 181 F C -0.669 175.034 175.800 -0.162 0.000 1.067 181 F CA -1.404 56.593 58.000 -0.006 0.000 0.969 181 F CB 0.764 39.656 39.000 -0.179 0.000 1.332 181 F HN 0.811 nan 8.300 nan 0.000 0.490 182 c N 1.354 119.817 118.600 -0.229 0.000 2.630 182 c HA 1.035 5.650 4.570 0.075 0.000 0.346 182 c C -0.491 173.508 174.090 -0.152 0.000 1.245 182 c CA -0.162 55.806 56.329 -0.602 0.000 1.804 182 c CB 0.828 42.473 42.510 -1.441 0.000 2.279 182 c HN 1.630 nan 8.230 nan 0.000 0.498 183 A N 0.596 123.381 122.820 -0.058 0.000 2.555 183 A HA 0.654 5.019 4.320 0.075 0.000 0.297 183 A C -1.590 176.112 177.584 0.198 0.000 1.060 183 A CA -0.458 51.617 52.037 0.064 0.000 0.710 183 A CB 0.324 19.389 19.000 0.109 0.000 1.282 183 A HN 0.907 nan 8.150 nan 0.000 0.399 184 Y N 1.530 121.944 120.300 0.190 0.000 2.346 184 Y HA 0.234 4.830 4.550 0.075 0.000 0.330 184 Y C 1.555 177.589 175.900 0.224 0.000 1.178 184 Y CA 0.365 58.570 58.100 0.175 0.000 1.331 184 Y CB 1.015 39.531 38.460 0.094 0.000 1.253 184 Y HN 0.754 nan 8.280 nan 0.000 0.529 185 K N 1.691 122.340 120.400 0.415 0.000 2.504 185 K HA -0.047 4.318 4.320 0.075 0.000 0.195 185 K C -0.002 176.715 176.600 0.196 0.000 1.036 185 K CA 0.315 56.798 56.287 0.326 0.000 0.984 185 K CB -0.096 32.554 32.500 0.251 0.000 0.788 185 K HN 0.608 nan 8.250 nan 0.000 0.488 186 K N 0.856 121.041 120.400 -0.359 0.000 5.447 186 K HA -0.257 4.108 4.320 0.075 0.000 0.570 186 K C -0.317 176.042 176.600 -0.401 0.000 2.576 186 K CA 1.032 56.971 56.287 -0.580 0.000 2.025 186 K CB -0.023 31.719 32.500 -1.263 0.000 2.310 186 K HN 0.208 nan 8.250 nan 0.000 0.367 187 R N -0.072 120.332 120.500 -0.159 0.000 2.960 187 R HA 0.788 5.173 4.340 0.075 0.000 0.249 187 R C -0.114 176.311 176.300 0.208 0.000 1.192 187 R CA -0.590 55.550 56.100 0.065 0.000 1.035 187 R CB 2.035 32.350 30.300 0.025 0.000 1.234 187 R HN 0.863 nan 8.270 nan 0.000 0.493 188 G N 0.788 109.696 108.800 0.181 0.000 2.379 188 G HA2 0.213 4.218 3.960 0.075 0.000 0.609 188 G HA3 0.213 4.218 3.960 0.075 0.000 0.609 188 G C -2.007 172.986 174.900 0.154 0.000 1.484 188 G CA -0.668 44.534 45.100 0.170 0.000 0.921 188 G HN 0.586 nan 8.290 nan 0.000 0.658 189 D N -0.519 119.955 120.400 0.125 0.000 2.742 189 D HA 0.737 5.422 4.640 0.075 0.000 0.262 189 D C 0.366 176.741 176.300 0.124 0.000 1.240 189 D CA 0.667 54.742 54.000 0.125 0.000 0.752 189 D CB 1.564 42.411 40.800 0.079 0.000 1.290 189 D HN 1.241 nan 8.370 nan 0.000 0.420 190 A N 0.290 123.199 122.820 0.149 0.000 2.280 190 A HA 0.702 5.067 4.320 0.075 0.000 0.268 190 A C 0.225 177.857 177.584 0.080 0.000 1.111 190 A CA -0.041 52.068 52.037 0.120 0.000 0.814 190 A CB 0.543 19.628 19.000 0.142 0.000 1.093 190 A HN 0.711 nan 8.150 nan 0.000 0.498 191 c N -1.675 116.974 118.600 0.082 0.000 3.258 191 c HA 0.605 5.220 4.570 0.075 0.000 0.376 191 c C -0.877 173.270 174.090 0.095 0.000 1.869 191 c CA -0.496 55.879 56.329 0.077 0.000 1.189 191 c CB 0.454 43.007 42.510 0.072 0.000 2.230 191 c HN 0.960 nan 8.230 nan 0.000 0.432 192 E N 0.295 120.550 120.200 0.093 0.000 2.344 192 E HA 0.441 4.836 4.350 0.075 0.000 0.270 192 E C 0.824 177.497 176.600 0.120 0.000 1.021 192 E CA 1.728 58.194 56.400 0.109 0.000 0.887 192 E CB 0.400 30.154 29.700 0.090 0.000 0.997 192 E HN 1.294 nan 8.360 nan 0.000 0.429 193 G N 3.258 112.146 108.800 0.147 0.000 2.175 193 G HA2 -0.264 3.741 3.960 0.075 0.000 0.244 193 G HA3 -0.264 3.741 3.960 0.075 0.000 0.244 193 G C 0.657 175.656 174.900 0.166 0.000 0.982 193 G CA 0.186 45.375 45.100 0.149 0.000 0.641 193 G HN 0.572 nan 8.290 nan 0.000 0.527 194 D N 0.844 121.338 120.400 0.156 0.000 2.323 194 D HA 0.159 4.844 4.640 0.075 0.000 0.209 194 D C 1.522 177.917 176.300 0.158 0.000 0.973 194 D CA 0.753 54.843 54.000 0.150 0.000 0.874 194 D CB 0.092 40.968 40.800 0.128 0.000 0.930 194 D HN 0.385 nan 8.370 nan 0.000 0.521 195 S N -0.821 114.982 115.700 0.171 0.000 2.566 195 S HA 0.299 4.814 4.470 0.075 0.000 0.280 195 S C 1.599 176.251 174.600 0.086 0.000 1.343 195 S CA 0.720 59.014 58.200 0.156 0.000 1.036 195 S CB 1.054 64.371 63.200 0.195 0.000 0.866 195 S HN 0.447 nan 8.310 nan 0.000 0.526 196 G N 1.390 110.235 108.800 0.075 0.000 2.267 196 G HA2 -0.220 3.785 3.960 0.075 0.000 0.257 196 G HA3 -0.220 3.785 3.960 0.075 0.000 0.257 196 G C 0.447 175.443 174.900 0.159 0.000 0.998 196 G CA 0.089 45.245 45.100 0.094 0.000 0.620 196 G HN 1.155 nan 8.290 nan 0.000 0.529 197 G N 1.276 110.180 108.800 0.174 0.000 2.527 197 G HA2 0.547 4.552 3.960 0.075 0.000 0.248 197 G HA3 0.547 4.552 3.960 0.075 0.000 0.248 197 G C -1.789 173.250 174.900 0.232 0.000 1.231 197 G CA -0.172 45.041 45.100 0.189 0.000 0.838 197 G HN 0.343 nan 8.290 nan 0.000 0.570 198 P HA 0.162 nan 4.420 nan 0.000 0.276 198 P C -1.087 176.382 177.300 0.281 0.000 1.230 198 P CA -0.304 62.946 63.100 0.249 0.000 0.776 198 P CB 1.000 32.834 31.700 0.223 0.000 0.888 199 F N 5.620 125.665 119.950 0.158 0.000 2.361 199 F HA 0.380 4.952 4.527 0.074 0.000 0.364 199 F C -0.421 175.449 175.800 0.115 0.000 1.120 199 F CA -0.690 57.356 58.000 0.077 0.000 1.102 199 F CB 0.633 39.562 39.000 -0.119 0.000 1.183 199 F HN 0.172 nan 8.300 nan 0.000 0.476 200 V N 4.435 124.361 119.914 0.020 0.000 2.960 200 V HA 0.737 4.902 4.120 0.075 0.000 0.315 200 V C -0.745 175.464 176.094 0.191 0.000 1.087 200 V CA -0.986 61.434 62.300 0.199 0.000 0.982 200 V CB 2.185 34.178 31.823 0.284 0.000 1.039 200 V HN 0.781 nan 8.190 nan 0.000 0.437 201 M N 2.325 122.068 119.600 0.238 0.000 2.433 201 M HA 0.516 5.041 4.480 0.075 0.000 0.290 201 M C -1.096 175.040 176.300 -0.275 0.000 1.173 201 M CA -0.548 54.760 55.300 0.013 0.000 0.905 201 M CB 2.819 35.432 32.600 0.022 0.000 1.692 201 M HN 0.835 nan 8.290 nan 0.000 0.462 202 K N 1.403 121.373 120.400 -0.717 0.000 2.281 202 K HA 0.390 4.754 4.320 0.075 0.000 0.272 202 K C 0.289 176.591 176.600 -0.497 0.000 1.048 202 K CA -0.158 55.485 56.287 -1.073 0.000 0.898 202 K CB 1.535 33.090 32.500 -1.574 0.000 1.128 202 K HN 0.724 nan 8.250 nan 0.000 0.460 203 S N 4.013 119.552 115.700 -0.269 0.000 2.159 203 S HA -0.206 4.309 4.470 0.075 0.000 0.163 203 S C 0.838 175.321 174.600 -0.195 0.000 1.394 203 S CA 1.486 59.583 58.200 -0.173 0.000 2.434 203 S CB -0.462 62.717 63.200 -0.034 0.000 0.341 203 S HN 1.070 nan 8.310 nan 0.000 0.348 204 N N 1.589 120.271 118.700 -0.030 0.000 2.371 204 N HA -0.399 4.386 4.740 0.075 0.000 0.235 204 N C 0.198 175.703 175.510 -0.008 0.000 1.326 204 N CA 1.307 54.358 53.050 0.002 0.000 0.785 204 N CB -1.847 36.669 38.487 0.049 0.000 1.235 204 N HN 0.867 nan 8.380 nan 0.000 0.598 205 N N -0.565 118.104 118.700 -0.051 0.000 2.701 205 N HA -0.280 4.505 4.740 0.075 0.000 0.250 205 N C -1.247 174.205 175.510 -0.097 0.000 1.046 205 N CA 1.662 54.655 53.050 -0.095 0.000 0.733 205 N CB -1.550 36.896 38.487 -0.068 0.000 0.973 205 N HN 0.654 nan 8.380 nan 0.000 0.541 206 R N -0.841 119.607 120.500 -0.086 0.000 2.474 206 R HA 0.371 4.756 4.340 0.075 0.000 0.295 206 R C -0.243 175.880 176.300 -0.295 0.000 0.980 206 R CA -0.697 55.325 56.100 -0.131 0.000 0.934 206 R CB 0.591 30.777 30.300 -0.190 0.000 1.101 206 R HN 0.128 nan 8.270 nan 0.000 0.469 207 W N 1.929 123.102 121.300 -0.212 0.000 2.238 207 W HA 0.187 4.891 4.660 0.074 0.000 0.321 207 W C -0.333 175.864 176.519 -0.536 0.000 1.293 207 W CA 0.281 57.463 57.345 -0.272 0.000 1.204 207 W CB 0.315 29.575 29.460 -0.334 0.000 1.167 207 W HN 0.399 nan 8.180 nan 0.000 0.553 208 Y N 1.416 121.687 120.300 -0.049 0.000 2.376 208 Y HA 0.195 4.789 4.550 0.074 0.000 0.340 208 Y C 0.176 176.066 175.900 -0.017 0.000 0.965 208 Y CA -1.357 56.702 58.100 -0.068 0.000 1.078 208 Y CB 1.750 40.173 38.460 -0.062 0.000 1.193 208 Y HN 0.320 nan 8.280 nan 0.000 0.452 209 Q N 3.841 123.692 119.800 0.084 0.000 2.307 209 Q HA 0.206 4.591 4.340 0.075 0.000 0.259 209 Q C 0.006 176.145 176.000 0.231 0.000 0.998 209 Q CA -0.265 55.616 55.803 0.131 0.000 0.923 209 Q CB 0.660 29.433 28.738 0.059 0.000 1.196 209 Q HN 0.779 nan 8.270 nan 0.000 0.416 210 M N 2.165 121.944 119.600 0.299 0.000 2.567 210 M HA 0.300 4.825 4.480 0.075 0.000 0.261 210 M C 0.701 177.217 176.300 0.360 0.000 1.180 210 M CA 0.467 55.919 55.300 0.254 0.000 1.143 210 M CB 0.393 33.061 32.600 0.114 0.000 1.319 210 M HN 0.585 nan 8.290 nan 0.000 0.490 211 G N 0.619 109.688 108.800 0.448 0.000 2.733 211 G HA2 0.758 4.762 3.960 0.075 0.000 0.288 211 G HA3 0.758 4.762 3.960 0.075 0.000 0.288 211 G C -1.455 173.657 174.900 0.354 0.000 1.373 211 G CA -0.564 44.760 45.100 0.373 0.000 0.895 211 G HN 0.129 nan 8.290 nan 0.000 0.479 212 I N 0.540 121.291 120.570 0.301 0.000 2.499 212 I HA 0.244 4.459 4.170 0.075 0.000 0.288 212 I C -0.040 176.231 176.117 0.257 0.000 1.048 212 I CA -1.021 60.449 61.300 0.284 0.000 1.062 212 I CB 2.375 40.497 38.000 0.203 0.000 1.238 212 I HN 0.142 nan 8.210 nan 0.000 0.426 213 V N 5.028 125.108 119.914 0.276 0.000 2.539 213 V HA -0.056 4.109 4.120 0.075 0.000 0.300 213 V C 0.868 176.996 176.094 0.058 0.000 1.019 213 V CA 0.905 63.240 62.300 0.060 0.000 1.160 213 V CB 0.721 32.638 31.823 0.157 0.000 0.901 213 V HN 0.991 nan 8.190 nan 0.000 0.481 214 S N 5.115 120.780 115.700 -0.059 0.000 3.334 214 S HA 0.345 4.860 4.470 0.075 0.000 0.224 214 S C -0.069 174.707 174.600 0.294 0.000 0.959 214 S CA 0.004 58.327 58.200 0.204 0.000 0.815 214 S CB 0.571 63.884 63.200 0.189 0.000 0.861 214 S HN 0.870 nan 8.310 nan 0.000 0.596 215 W N 0.124 121.389 121.300 -0.059 0.000 2.988 215 W HA 0.689 5.394 4.660 0.074 0.000 0.355 215 W C -0.365 176.161 176.519 0.012 0.000 1.233 215 W CA -0.536 56.778 57.345 -0.051 0.000 1.176 215 W CB 0.340 29.751 29.460 -0.081 0.000 1.477 215 W HN 0.523 nan 8.180 nan 0.000 0.582 216 G N 0.130 109.132 108.800 0.337 0.000 2.619 216 G HA2 0.540 4.545 3.960 0.075 0.000 0.305 216 G HA3 0.540 4.545 3.960 0.075 0.000 0.305 216 G C -1.989 173.120 174.900 0.349 0.000 1.330 216 G CA -0.781 44.458 45.100 0.233 0.000 0.789 216 G HN 0.507 nan 8.290 nan 0.000 0.487 220 c N 0.236 118.859 118.600 0.038 0.000 3.319 220 c HA 0.819 5.434 4.570 0.075 0.000 0.200 220 c C 0.009 174.114 174.090 0.024 0.000 1.332 220 c CA -0.594 55.756 56.329 0.036 0.000 1.170 220 c CB -0.938 41.599 42.510 0.045 0.000 1.855 220 c HN 0.716 nan 8.230 nan 0.000 0.593 221 R N 0.537 121.019 120.500 -0.031 0.000 3.964 221 R HA 0.150 4.535 4.340 0.075 0.000 0.244 221 R C -2.025 174.224 176.300 -0.085 0.000 1.004 221 R CA -0.564 55.514 56.100 -0.038 0.000 1.148 221 R CB 0.522 30.812 30.300 -0.017 0.000 1.234 221 R HN 0.254 nan 8.270 nan 0.000 0.567 222 D N 1.197 121.564 120.400 -0.057 0.000 2.487 222 D HA 0.231 4.915 4.640 0.075 0.000 0.243 222 D C 1.363 177.606 176.300 -0.094 0.000 1.154 222 D CA 2.368 56.328 54.000 -0.066 0.000 0.876 222 D CB 0.908 41.695 40.800 -0.021 0.000 1.161 222 D HN 0.759 nan 8.370 nan 0.000 0.478 223 G N 1.715 110.413 108.800 -0.170 0.000 2.176 223 G HA2 -0.249 3.756 3.960 0.075 0.000 0.253 223 G HA3 -0.249 3.756 3.960 0.075 0.000 0.253 223 G C 0.332 175.101 174.900 -0.217 0.000 0.979 223 G CA 0.070 45.100 45.100 -0.117 0.000 0.641 223 G HN 0.404 nan 8.290 nan 0.000 0.530 224 K N -0.360 119.800 120.400 -0.400 0.000 2.166 224 K HA 0.797 5.162 4.320 0.075 0.000 0.245 224 K C -0.611 175.457 176.600 -0.887 0.000 0.967 224 K CA -0.718 55.360 56.287 -0.348 0.000 0.863 224 K CB 1.276 33.708 32.500 -0.114 0.000 1.107 224 K HN 0.257 nan 8.250 nan 0.000 0.436 225 Y N -1.526 118.761 120.300 -0.021 0.000 2.545 225 Y HA 0.447 5.042 4.550 0.074 0.000 0.348 225 Y C 0.877 176.607 175.900 -0.283 0.000 1.002 225 Y CA -1.301 56.700 58.100 -0.164 0.000 1.039 225 Y CB 1.738 40.015 38.460 -0.305 0.000 1.271 225 Y HN 0.670 nan 8.280 nan 0.000 0.467 226 G N 1.114 109.841 108.800 -0.120 0.000 2.442 226 G HA2 0.394 4.398 3.960 0.075 0.000 0.249 226 G HA3 0.394 4.398 3.960 0.075 0.000 0.249 226 G C -1.348 173.100 174.900 -0.752 0.000 1.263 226 G CA -0.068 44.846 45.100 -0.309 0.000 0.846 226 G HN 0.363 nan 8.290 nan 0.000 0.555 227 F N 0.231 119.577 119.950 -1.006 0.000 2.450 227 F HA 0.575 5.147 4.527 0.074 0.000 0.332 227 F C -0.380 174.673 175.800 -1.246 0.000 1.093 227 F CA -0.284 57.036 58.000 -1.133 0.000 1.003 227 F CB 2.152 40.043 39.000 -1.847 0.000 1.151 227 F HN 0.341 nan 8.300 nan 0.000 0.474 228 Y N 0.054 120.012 120.300 -0.569 0.000 2.442 228 Y HA 0.349 4.944 4.550 0.074 0.000 0.344 228 Y C -0.012 175.644 175.900 -0.407 0.000 0.976 228 Y CA -1.255 56.444 58.100 -0.669 0.000 1.040 228 Y CB 1.969 39.494 38.460 -1.558 0.000 1.228 228 Y HN 0.396 nan 8.280 nan 0.000 0.451 229 T N 2.958 117.509 114.554 -0.005 0.000 2.834 229 T HA -0.026 4.369 4.350 0.075 0.000 0.298 229 T C -0.249 174.575 174.700 0.206 0.000 0.966 229 T CA -0.084 62.091 62.100 0.124 0.000 1.141 229 T CB -0.191 68.765 68.868 0.147 0.000 0.905 229 T HN 0.435 nan 8.240 nan 0.000 0.535 230 H N 4.283 123.472 119.070 0.197 0.000 3.089 230 H HA 0.159 4.760 4.556 0.075 0.000 0.262 230 H C 0.973 176.453 175.328 0.252 0.000 1.160 230 H CA -0.506 55.737 56.048 0.325 0.000 1.482 230 H CB 0.148 30.086 29.762 0.293 0.000 1.511 230 H HN 0.387 nan 8.280 nan 0.000 0.483 231 V N 6.044 126.226 119.914 0.447 0.000 2.343 231 V HA -0.261 3.903 4.120 0.075 0.000 0.247 231 V C 2.148 178.456 176.094 0.355 0.000 1.051 231 V CA 1.846 64.357 62.300 0.350 0.000 1.036 231 V CB -0.800 31.205 31.823 0.303 0.000 0.654 231 V HN 0.625 nan 8.190 nan 0.000 0.451 232 F N 0.898 121.054 119.950 0.344 0.000 2.163 232 F HA -0.085 4.490 4.527 0.079 0.000 0.297 232 F C 2.577 178.473 175.800 0.159 0.000 1.094 232 F CA 1.364 59.507 58.000 0.239 0.000 1.290 232 F CB -0.241 38.885 39.000 0.209 0.000 1.017 232 F HN -0.074 nan 8.300 nan 0.000 0.483 233 R N 0.528 121.110 120.500 0.137 0.000 2.170 233 R HA -0.128 4.257 4.340 0.075 0.000 0.242 233 R C 1.628 177.859 176.300 -0.114 0.000 1.145 233 R CA 1.290 57.297 56.100 -0.154 0.000 0.984 233 R CB -0.811 29.305 30.300 -0.306 0.000 0.869 233 R HN 0.400 nan 8.270 nan 0.000 0.455 234 L N -0.251 120.971 121.223 -0.003 0.000 2.769 234 L HA 0.176 4.561 4.340 0.075 0.000 0.240 234 L C 1.924 178.865 176.870 0.117 0.000 1.163 234 L CA -0.123 54.772 54.840 0.091 0.000 0.962 234 L CB 0.078 42.230 42.059 0.156 0.000 1.258 234 L HN -0.041 nan 8.230 nan 0.000 0.513 235 K N 1.067 121.410 120.400 -0.095 0.000 2.280 235 K HA -0.165 4.199 4.320 0.075 0.000 0.202 235 K C 1.911 178.454 176.600 -0.096 0.000 1.047 235 K CA 1.044 57.263 56.287 -0.113 0.000 0.942 235 K CB 0.225 32.583 32.500 -0.238 0.000 0.739 235 K HN 0.215 nan 8.250 nan 0.000 0.457 236 K N -0.295 120.057 120.400 -0.080 0.000 2.009 236 K HA -0.220 4.145 4.320 0.075 0.000 0.210 236 K C 1.805 178.412 176.600 0.012 0.000 1.049 236 K CA 1.954 58.218 56.287 -0.037 0.000 0.929 236 K CB -0.307 32.187 32.500 -0.009 0.000 0.714 236 K HN 0.279 nan 8.250 nan 0.000 0.440 237 W N 1.671 122.928 121.300 -0.072 0.000 2.335 237 W HA -0.195 4.494 4.660 0.049 0.000 0.311 237 W C 1.504 177.937 176.519 -0.144 0.000 1.213 237 W CA 1.508 58.793 57.345 -0.100 0.000 1.274 237 W CB -0.388 29.036 29.460 -0.060 0.000 1.148 237 W HN 0.008 nan 8.180 nan 0.000 0.498 238 I N 0.472 120.891 120.570 -0.252 0.000 2.118 238 I HA -0.401 3.813 4.170 0.075 0.000 0.241 238 I C 2.586 178.349 176.117 -0.589 0.000 1.070 238 I CA 2.071 63.038 61.300 -0.555 0.000 1.327 238 I CB -0.901 36.980 38.000 -0.198 0.000 1.034 238 I HN 0.067 nan 8.210 nan 0.000 0.405 239 Q N 1.164 120.746 119.800 -0.364 0.000 2.061 239 Q HA -0.217 4.168 4.340 0.075 0.000 0.204 239 Q C 2.099 177.863 176.000 -0.393 0.000 0.984 239 Q CA 1.814 57.418 55.803 -0.332 0.000 0.846 239 Q CB -0.091 28.527 28.738 -0.200 0.000 0.902 239 Q HN 0.330 nan 8.270 nan 0.000 0.421 240 K N -0.669 119.508 120.400 -0.372 0.000 2.032 240 K HA -0.161 4.204 4.320 0.075 0.000 0.209 240 K C 2.070 178.368 176.600 -0.504 0.000 1.048 240 K CA 1.739 57.814 56.287 -0.353 0.000 0.927 240 K CB -0.563 31.790 32.500 -0.245 0.000 0.712 240 K HN 0.334 nan 8.250 nan 0.000 0.441 241 V N -0.067 119.395 119.914 -0.754 0.000 2.358 241 V HA -0.167 3.998 4.120 0.075 0.000 0.246 241 V C 1.901 177.381 176.094 -1.024 0.000 1.047 241 V CA 1.479 63.228 62.300 -0.919 0.000 1.035 241 V CB -0.410 30.649 31.823 -1.273 0.000 0.658 241 V HN 0.243 nan 8.190 nan 0.000 0.452 242 I N 0.500 120.397 120.570 -1.122 0.000 2.546 242 I HA -0.107 4.108 4.170 0.075 0.000 0.255 242 I C 1.834 177.605 176.117 -0.577 0.000 1.163 242 I CA 1.737 62.316 61.300 -1.201 0.000 1.457 242 I CB -0.345 36.962 38.000 -1.154 0.000 1.092 242 I HN 0.353 nan 8.210 nan 0.000 0.434 243 D N -0.130 119.997 120.400 -0.454 0.000 2.350 243 D HA -0.091 4.594 4.640 0.075 0.000 0.213 243 D C 1.943 178.086 176.300 -0.261 0.000 1.031 243 D CA 0.315 54.151 54.000 -0.274 0.000 0.861 243 D CB 0.098 40.763 40.800 -0.226 0.000 0.926 243 D HN 0.289 nan 8.370 nan 0.000 0.520 244 Q N -0.661 118.877 119.800 -0.437 0.000 2.124 244 Q HA -0.107 4.278 4.340 0.075 0.000 0.202 244 Q C -0.114 175.618 176.000 -0.446 0.000 0.977 244 Q CA 0.922 56.390 55.803 -0.559 0.000 0.850 244 Q CB 0.202 28.402 28.738 -0.896 0.000 0.901 244 Q HN 0.121 nan 8.270 nan 0.000 0.429 245 F N -0.901 119.096 119.950 0.078 0.000 2.450 245 F HA 0.486 5.043 4.527 0.051 0.000 0.328 245 F C 0.925 176.771 175.800 0.077 0.000 1.068 245 F CA -0.958 57.099 58.000 0.094 0.000 1.007 245 F CB 0.322 39.407 39.000 0.141 0.000 1.251 245 F HN -0.122 nan 8.300 nan 0.000 0.492 246 G N 0.700 109.670 108.800 0.284 0.000 2.441 246 G HA2 0.156 4.161 3.960 0.075 0.000 0.243 246 G HA3 0.156 4.161 3.960 0.075 0.000 0.243 246 G C 0.039 175.031 174.900 0.153 0.000 1.281 246 G CA -0.363 44.836 45.100 0.165 0.000 0.854 246 G HN 0.567 nan 8.290 nan 0.000 0.560 247 E N 0.000 120.267 120.200 0.112 0.000 2.725 247 E HA 0.000 4.395 4.350 0.075 0.000 0.291 247 E CA 0.000 56.456 56.400 0.093 0.000 0.976 247 E CB 0.000 29.741 29.700 0.069 0.000 0.812 247 E HN 0.000 nan 8.360 nan 0.000 0.440