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 1zca_1_B DATA FIRST_RESID 54 DATA SEQUENCE RLVKILLLGA GESGKSTFLK QMRIIHGREF DQKALLEFRD TIFDNILKGS DATA SEQUENCE RVLVDARDKL GIPWQHSENE KHGMFLMAFE NKAGLPVEPA TFQLYVPALS DATA SEQUENCE ALWRDSGIRE AFSRRSEFQL GESVKYFLDN LDRIGQLNYF PSKQDILLAR DATA SEQUENCE KATKGIVEHD FVIKKIPFKM VDVGGQRSQR QKWFQCFDGI TSILFMVSSS DATA SEQUENCE EYDQVLMEDR RTNRLVESMN IFETIVNNKL FFNVSIILFL NKMDLLVEKV DATA SEQUENCE KSVSIKKHFP DFKGDPHRLE DVQRYLVQCF DRKRRNRSKP LFHHFTTAID DATA SEQUENCE TENIRFVFHA VKDTILQ 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 54 R HA 0.000 nan 4.340 nan 0.000 0.208 54 R C 0.000 176.246 176.300 -0.090 0.000 0.893 54 R CA 0.000 56.064 56.100 -0.060 0.000 0.921 54 R CB 0.000 30.261 30.300 -0.065 0.000 0.687 55 L N 2.713 123.887 121.223 -0.082 0.000 2.278 55 L HA 0.351 4.835 4.340 0.240 0.000 0.287 55 L C -0.214 176.562 176.870 -0.156 0.000 1.072 55 L CA -0.476 54.300 54.840 -0.106 0.000 0.819 55 L CB 1.085 43.114 42.059 -0.050 0.000 1.176 55 L HN 0.206 nan 8.230 nan 0.000 0.435 56 V N 5.617 125.349 119.914 -0.304 0.000 2.479 56 V HA 0.080 4.344 4.120 0.240 0.000 0.281 56 V C 0.438 176.413 176.094 -0.198 0.000 1.031 56 V CA -0.141 61.950 62.300 -0.349 0.000 1.038 56 V CB 0.688 32.089 31.823 -0.703 0.000 0.981 56 V HN 0.737 nan 8.190 nan 0.000 0.478 57 K N 6.259 126.604 120.400 -0.092 0.000 2.263 57 K HA 0.564 5.028 4.320 0.240 0.000 0.272 57 K C -0.900 175.706 176.600 0.009 0.000 1.033 57 K CA -0.469 55.813 56.287 -0.009 0.000 0.884 57 K CB 0.700 33.199 32.500 -0.001 0.000 1.107 57 K HN 0.612 nan 8.250 nan 0.000 0.460 58 I N 4.741 125.353 120.570 0.071 0.000 2.460 58 I HA 0.282 4.596 4.170 0.240 0.000 0.298 58 I C -0.856 175.277 176.117 0.026 0.000 0.989 58 I CA -1.311 60.026 61.300 0.061 0.000 1.173 58 I CB 1.617 39.715 38.000 0.164 0.000 1.338 58 I HN 0.456 nan 8.210 nan 0.000 0.456 59 L N 7.189 128.385 121.223 -0.045 0.000 2.333 59 L HA 0.512 4.996 4.340 0.240 0.000 0.280 59 L C -1.191 175.585 176.870 -0.157 0.000 1.004 59 L CA -0.492 54.295 54.840 -0.089 0.000 0.820 59 L CB 1.371 43.372 42.059 -0.096 0.000 1.247 59 L HN 0.353 nan 8.230 nan 0.000 0.416 60 L N 6.489 127.611 121.223 -0.168 0.000 2.255 60 L HA 0.519 5.003 4.340 0.240 0.000 0.289 60 L C -0.358 176.330 176.870 -0.304 0.000 1.046 60 L CA 0.435 55.142 54.840 -0.223 0.000 0.816 60 L CB 0.822 42.788 42.059 -0.155 0.000 1.197 60 L HN 0.533 nan 8.230 nan 0.000 0.427 61 L N 2.352 123.367 121.223 -0.348 0.000 2.279 61 L HA 1.039 5.523 4.340 0.240 0.000 0.262 61 L C 0.316 176.887 176.870 -0.497 0.000 1.019 61 L CA -0.844 53.707 54.840 -0.483 0.000 0.823 61 L CB 2.197 44.001 42.059 -0.426 0.000 1.358 61 L HN 0.653 nan 8.230 nan 0.000 0.432 62 G N -0.041 108.538 108.800 -0.367 0.000 2.347 62 G HA2 0.392 4.496 3.960 0.240 0.000 0.321 62 G HA3 0.392 4.496 3.960 0.240 0.000 0.321 62 G C -1.367 173.573 174.900 0.066 0.000 1.412 62 G CA -0.282 44.524 45.100 -0.491 0.000 0.990 62 G HN 0.822 nan 8.290 nan 0.000 0.637 63 A N -0.473 122.391 122.820 0.074 0.000 2.366 63 A HA 0.741 5.205 4.320 0.240 0.000 0.250 63 A C 1.390 179.044 177.584 0.118 0.000 1.099 63 A CA 0.841 52.978 52.037 0.166 0.000 0.794 63 A CB -0.055 19.045 19.000 0.168 0.000 1.056 63 A HN 2.400 nan 8.150 nan 0.000 0.499 64 G N -0.719 108.152 108.800 0.119 0.000 2.353 64 G HA2 0.404 4.508 3.960 0.240 0.000 0.239 64 G HA3 0.404 4.508 3.960 0.240 0.000 0.239 64 G C -0.003 174.940 174.900 0.072 0.000 1.295 64 G CA 0.485 45.642 45.100 0.096 0.000 0.884 64 G HN 0.978 nan 8.290 nan 0.000 0.537 65 E N 0.130 120.369 120.200 0.064 0.000 2.246 65 E HA -0.249 4.245 4.350 0.240 0.000 0.211 65 E C 1.168 177.792 176.600 0.041 0.000 1.278 65 E CA 0.593 57.023 56.400 0.051 0.000 0.694 65 E CB -1.456 28.273 29.700 0.048 0.000 1.166 65 E HN 0.696 nan 8.360 nan 0.000 0.370 66 S N -1.481 114.238 115.700 0.032 0.000 2.549 66 S HA 0.422 5.036 4.470 0.240 0.000 0.225 66 S C 1.415 176.028 174.600 0.022 0.000 1.039 66 S CA 0.346 58.555 58.200 0.015 0.000 0.942 66 S CB 1.439 64.621 63.200 -0.031 0.000 0.881 66 S HN 1.006 nan 8.310 nan 0.000 0.503 67 G N 1.697 110.517 108.800 0.034 0.000 2.159 67 G HA2 -0.204 3.900 3.960 0.240 0.000 0.170 67 G HA3 -0.204 3.900 3.960 0.240 0.000 0.170 67 G C 0.650 175.601 174.900 0.084 0.000 1.007 67 G CA 0.189 45.324 45.100 0.057 0.000 0.672 67 G HN 0.404 nan 8.290 nan 0.000 0.507 68 K N 0.708 121.136 120.400 0.046 0.000 2.001 68 K HA -0.109 4.355 4.320 0.240 0.000 0.214 68 K C 2.656 179.311 176.600 0.092 0.000 1.050 68 K CA 1.983 58.292 56.287 0.038 0.000 0.934 68 K CB -0.326 32.168 32.500 -0.009 0.000 0.718 68 K HN 0.337 nan 8.250 nan 0.000 0.443 69 S N 0.530 116.273 115.700 0.071 0.000 2.368 69 S HA -0.134 4.480 4.470 0.240 0.000 0.225 69 S C 2.073 176.714 174.600 0.069 0.000 1.030 69 S CA 1.779 60.020 58.200 0.068 0.000 0.999 69 S CB -0.474 62.770 63.200 0.074 0.000 0.844 69 S HN 0.348 nan 8.310 nan 0.000 0.459 70 T N 1.927 116.521 114.554 0.067 0.000 2.684 70 T HA -0.102 4.392 4.350 0.240 0.000 0.267 70 T C 1.397 176.117 174.700 0.033 0.000 1.036 70 T CA 1.371 63.488 62.100 0.029 0.000 1.148 70 T CB -0.518 68.361 68.868 0.019 0.000 0.863 70 T HN 0.403 nan 8.240 nan 0.000 0.436 71 F N 1.462 121.387 119.950 -0.041 0.000 2.069 71 F HA -0.120 4.550 4.527 0.239 0.000 0.298 71 F C 2.108 177.856 175.800 -0.087 0.000 1.113 71 F CA 1.089 59.059 58.000 -0.049 0.000 1.214 71 F CB -0.533 38.478 39.000 0.017 0.000 0.978 71 F HN 0.021 nan 8.300 nan 0.000 0.474 72 L N 0.786 122.116 121.223 0.178 0.000 2.129 72 L HA -0.264 4.220 4.340 0.240 0.000 0.212 72 L C 2.199 179.035 176.870 -0.057 0.000 1.087 72 L CA 1.899 56.753 54.840 0.024 0.000 0.757 72 L CB -0.653 41.365 42.059 -0.069 0.000 0.896 72 L HN 0.106 nan 8.230 nan 0.000 0.434 73 K N -1.306 119.077 120.400 -0.028 0.000 2.025 73 K HA -0.145 4.319 4.320 0.240 0.000 0.207 73 K C 2.080 178.636 176.600 -0.074 0.000 1.049 73 K CA 1.320 57.624 56.287 0.029 0.000 0.933 73 K CB -0.224 32.269 32.500 -0.011 0.000 0.714 73 K HN 0.329 nan 8.250 nan 0.000 0.438 74 Q N 0.080 119.740 119.800 -0.232 0.000 2.234 74 Q HA -0.122 4.362 4.340 0.240 0.000 0.206 74 Q C 2.025 177.753 176.000 -0.454 0.000 0.980 74 Q CA 1.160 56.753 55.803 -0.350 0.000 0.869 74 Q CB -0.074 28.377 28.738 -0.480 0.000 0.912 74 Q HN 0.401 nan 8.270 nan 0.000 0.436 75 M N -0.376 118.908 119.600 -0.527 0.000 2.156 75 M HA -0.095 4.529 4.480 0.240 0.000 0.264 75 M C 2.048 178.036 176.300 -0.520 0.000 1.067 75 M CA 1.288 56.181 55.300 -0.678 0.000 1.131 75 M CB -0.596 31.505 32.600 -0.832 0.000 1.368 75 M HN 0.132 nan 8.290 nan 0.000 0.416 76 R N 0.306 120.713 120.500 -0.154 0.000 2.066 76 R HA -0.004 4.480 4.340 0.240 0.000 0.232 76 R C 2.216 178.434 176.300 -0.136 0.000 1.131 76 R CA 1.138 57.282 56.100 0.073 0.000 0.955 76 R CB -0.400 30.025 30.300 0.209 0.000 0.851 76 R HN 0.241 nan 8.270 nan 0.000 0.432 77 I N 0.558 121.033 120.570 -0.158 0.000 2.113 77 I HA -0.382 3.932 4.170 0.240 0.000 0.242 77 I C 2.136 178.107 176.117 -0.243 0.000 1.064 77 I CA 1.715 62.905 61.300 -0.184 0.000 1.320 77 I CB -0.236 37.694 38.000 -0.115 0.000 1.028 77 I HN 0.177 nan 8.210 nan 0.000 0.406 78 I N -1.072 119.289 120.570 -0.349 0.000 2.296 78 I HA -0.223 4.091 4.170 0.240 0.000 0.242 78 I C 1.964 177.740 176.117 -0.568 0.000 1.087 78 I CA 1.528 62.517 61.300 -0.519 0.000 1.393 78 I CB -0.265 37.294 38.000 -0.735 0.000 1.093 78 I HN 0.233 nan 8.210 nan 0.000 0.421 79 H N -0.712 118.196 119.070 -0.271 0.000 2.885 79 H HA 0.293 4.993 4.556 0.240 0.000 0.260 79 H C 1.001 176.349 175.328 0.034 0.000 0.985 79 H CA 0.124 56.062 56.048 -0.183 0.000 1.210 79 H CB 0.423 29.971 29.762 -0.357 0.000 1.466 79 H HN 0.239 nan 8.280 nan 0.000 0.493 80 G N 0.606 109.521 108.800 0.191 0.000 2.552 80 G HA2 0.346 4.450 3.960 0.240 0.000 0.318 80 G HA3 0.346 4.450 3.960 0.240 0.000 0.318 80 G C -0.494 174.426 174.900 0.034 0.000 1.240 80 G CA -1.054 44.221 45.100 0.291 0.000 1.002 80 G HN 0.294 nan 8.290 nan 0.000 0.493 81 R N 0.022 120.516 120.500 -0.010 0.000 2.441 81 R HA 0.357 4.841 4.340 0.240 0.000 0.284 81 R C -0.461 175.706 176.300 -0.221 0.000 1.070 81 R CA -0.370 55.678 56.100 -0.087 0.000 1.047 81 R CB 1.276 31.543 30.300 -0.054 0.000 1.016 81 R HN 0.451 nan 8.270 nan 0.000 0.477 82 E N 1.706 121.754 120.200 -0.253 0.000 2.392 82 E HA 0.081 4.576 4.350 0.240 0.000 0.256 82 E C -0.807 175.618 176.600 -0.292 0.000 1.145 82 E CA -0.370 55.770 56.400 -0.434 0.000 0.929 82 E CB 0.480 30.038 29.700 -0.235 0.000 0.998 82 E HN 0.395 nan 8.360 nan 0.000 0.442 83 F N 1.200 121.203 119.950 0.089 0.000 2.438 83 F HA 0.100 4.778 4.527 0.251 0.000 0.356 83 F C 1.011 176.865 175.800 0.089 0.000 1.099 83 F CA -0.347 57.729 58.000 0.126 0.000 1.185 83 F CB 0.308 39.456 39.000 0.246 0.000 1.115 83 F HN 0.223 nan 8.300 nan 0.000 0.526 84 D N 2.479 123.008 120.400 0.214 0.000 2.339 84 D HA 0.009 4.793 4.640 0.240 0.000 0.245 84 D C 0.992 177.380 176.300 0.148 0.000 1.115 84 D CA -0.034 54.047 54.000 0.135 0.000 0.917 84 D CB 1.009 41.855 40.800 0.078 0.000 1.192 84 D HN 0.691 nan 8.370 nan 0.000 0.428 85 Q N 1.538 121.414 119.800 0.127 0.000 2.224 85 Q HA -0.294 4.190 4.340 0.240 0.000 0.213 85 Q C 1.866 177.917 176.000 0.085 0.000 0.998 85 Q CA 1.878 57.767 55.803 0.145 0.000 0.895 85 Q CB -0.037 28.788 28.738 0.145 0.000 0.926 85 Q HN 0.489 nan 8.270 nan 0.000 0.417 86 K N 0.207 120.636 120.400 0.049 0.000 2.015 86 K HA -0.248 4.216 4.320 0.240 0.000 0.216 86 K C 1.993 178.558 176.600 -0.058 0.000 1.052 86 K CA 1.698 57.984 56.287 -0.001 0.000 0.937 86 K CB -0.269 32.230 32.500 -0.002 0.000 0.719 86 K HN 0.194 nan 8.250 nan 0.000 0.446 87 A N 1.182 123.973 122.820 -0.048 0.000 1.898 87 A HA -0.086 4.378 4.320 0.240 0.000 0.216 87 A C 2.225 179.637 177.584 -0.287 0.000 1.181 87 A CA 1.448 53.352 52.037 -0.223 0.000 0.620 87 A CB -0.662 18.315 19.000 -0.039 0.000 0.819 87 A HN 0.374 nan 8.150 nan 0.000 0.442 88 L N -0.709 120.539 121.223 0.043 0.000 2.013 88 L HA -0.239 4.245 4.340 0.240 0.000 0.212 88 L C 2.571 179.440 176.870 -0.002 0.000 1.073 88 L CA 1.397 56.330 54.840 0.156 0.000 0.753 88 L CB -0.624 41.577 42.059 0.237 0.000 0.890 88 L HN 0.377 nan 8.230 nan 0.000 0.432 89 L N -0.724 120.457 121.223 -0.070 0.000 2.093 89 L HA -0.184 4.300 4.340 0.240 0.000 0.208 89 L C 2.484 179.264 176.870 -0.151 0.000 1.085 89 L CA 1.108 55.864 54.840 -0.141 0.000 0.755 89 L CB -0.463 41.535 42.059 -0.102 0.000 0.904 89 L HN 0.248 nan 8.230 nan 0.000 0.435 90 E N -0.111 119.967 120.200 -0.204 0.000 2.077 90 E HA -0.218 4.276 4.350 0.240 0.000 0.193 90 E C 2.131 178.592 176.600 -0.230 0.000 0.989 90 E CA 1.410 57.660 56.400 -0.249 0.000 0.800 90 E CB -0.213 29.265 29.700 -0.371 0.000 0.746 90 E HN 0.414 nan 8.360 nan 0.000 0.452 91 F N 0.672 120.527 119.950 -0.158 0.000 2.161 91 F HA -0.179 4.485 4.527 0.228 0.000 0.300 91 F C 2.671 178.326 175.800 -0.242 0.000 1.089 91 F CA 0.818 58.702 58.000 -0.194 0.000 1.282 91 F CB -0.047 38.806 39.000 -0.245 0.000 1.010 91 F HN -0.070 nan 8.300 nan 0.000 0.485 92 R N 0.716 121.137 120.500 -0.131 0.000 2.066 92 R HA -0.150 4.334 4.340 0.240 0.000 0.232 92 R C 1.900 177.959 176.300 -0.401 0.000 1.131 92 R CA 1.769 57.636 56.100 -0.389 0.000 0.955 92 R CB -0.358 29.654 30.300 -0.479 0.000 0.851 92 R HN 0.189 nan 8.270 nan 0.000 0.432 93 D N -0.262 120.049 120.400 -0.148 0.000 2.106 93 D HA -0.170 4.614 4.640 0.240 0.000 0.191 93 D C 1.709 178.000 176.300 -0.015 0.000 0.997 93 D CA 2.139 56.145 54.000 0.011 0.000 0.834 93 D CB -0.327 40.482 40.800 0.015 0.000 0.956 93 D HN 0.319 nan 8.370 nan 0.000 0.448 94 T N 1.633 116.158 114.554 -0.050 0.000 2.665 94 T HA -0.152 4.342 4.350 0.240 0.000 0.268 94 T C 2.306 176.935 174.700 -0.118 0.000 1.035 94 T CA 0.847 62.929 62.100 -0.030 0.000 1.151 94 T CB -0.338 68.546 68.868 0.026 0.000 0.862 94 T HN 0.163 nan 8.240 nan 0.000 0.438 95 I N 0.079 120.493 120.570 -0.260 0.000 2.142 95 I HA -0.152 4.162 4.170 0.240 0.000 0.240 95 I C 2.176 177.971 176.117 -0.537 0.000 1.078 95 I CA 1.348 62.321 61.300 -0.545 0.000 1.343 95 I CB -0.480 37.127 38.000 -0.656 0.000 1.046 95 I HN 0.090 nan 8.210 nan 0.000 0.405 96 F N 0.984 120.652 119.950 -0.470 0.000 2.043 96 F HA -0.316 4.240 4.527 0.048 0.000 0.297 96 F C 2.523 178.172 175.800 -0.251 0.000 1.121 96 F CA 1.774 59.438 58.000 -0.561 0.000 1.199 96 F CB -1.165 37.558 39.000 -0.462 0.000 0.968 96 F HN 0.224 nan 8.300 nan 0.000 0.478 97 D N 0.235 120.677 120.400 0.071 0.000 2.106 97 D HA -0.235 4.549 4.640 0.240 0.000 0.191 97 D C 1.937 178.246 176.300 0.014 0.000 0.997 97 D CA 1.634 55.684 54.000 0.082 0.000 0.834 97 D CB -0.549 40.322 40.800 0.118 0.000 0.956 97 D HN 0.362 nan 8.370 nan 0.000 0.448 98 N N -0.176 118.506 118.700 -0.030 0.000 2.096 98 N HA -0.202 4.683 4.740 0.240 0.000 0.195 98 N C 2.223 177.732 175.510 -0.002 0.000 1.017 98 N CA 1.263 54.311 53.050 -0.004 0.000 0.870 98 N CB -0.138 38.329 38.487 -0.034 0.000 1.024 98 N HN 0.327 nan 8.380 nan 0.000 0.434 99 I N 0.816 121.340 120.570 -0.076 0.000 2.353 99 I HA -0.193 4.122 4.170 0.240 0.000 0.248 99 I C 2.086 178.170 176.117 -0.056 0.000 1.119 99 I CA 0.724 62.016 61.300 -0.014 0.000 1.417 99 I CB -0.070 37.971 38.000 0.069 0.000 1.078 99 I HN 0.088 nan 8.210 nan 0.000 0.421 100 L N 0.225 121.346 121.223 -0.171 0.000 2.131 100 L HA -0.122 4.362 4.340 0.240 0.000 0.206 100 L C 2.486 179.166 176.870 -0.317 0.000 1.087 100 L CA 1.268 55.802 54.840 -0.510 0.000 0.767 100 L CB -0.416 40.880 42.059 -1.271 0.000 0.917 100 L HN 0.118 nan 8.230 nan 0.000 0.441 101 K N -0.097 120.250 120.400 -0.088 0.000 2.103 101 K HA -0.044 4.420 4.320 0.240 0.000 0.204 101 K C 2.138 178.784 176.600 0.076 0.000 1.052 101 K CA 1.119 57.450 56.287 0.074 0.000 0.945 101 K CB -0.336 32.247 32.500 0.138 0.000 0.722 101 K HN 0.347 nan 8.250 nan 0.000 0.443 102 G N 0.867 109.709 108.800 0.070 0.000 2.418 102 G HA2 -0.226 3.878 3.960 0.240 0.000 0.217 102 G HA3 -0.226 3.878 3.960 0.240 0.000 0.217 102 G C 1.541 176.506 174.900 0.109 0.000 1.158 102 G CA 0.845 46.012 45.100 0.112 0.000 0.771 102 G HN 0.174 nan 8.290 nan 0.000 0.545 103 S N 0.265 115.997 115.700 0.054 0.000 2.348 103 S HA -0.079 4.536 4.470 0.240 0.000 0.221 103 S C 2.315 176.970 174.600 0.092 0.000 1.033 103 S CA 0.891 59.133 58.200 0.071 0.000 1.010 103 S CB -0.319 62.894 63.200 0.022 0.000 0.891 103 S HN 0.314 nan 8.310 nan 0.000 0.442 104 R N 1.281 121.819 120.500 0.062 0.000 2.140 104 R HA -0.162 4.322 4.340 0.240 0.000 0.250 104 R C 2.042 178.390 176.300 0.080 0.000 1.150 104 R CA 1.806 57.958 56.100 0.087 0.000 0.966 104 R CB -1.001 29.362 30.300 0.104 0.000 0.869 104 R HN 0.374 nan 8.270 nan 0.000 0.445 105 V N 1.180 121.145 119.914 0.084 0.000 2.379 105 V HA -0.208 4.056 4.120 0.240 0.000 0.245 105 V C 2.582 178.687 176.094 0.019 0.000 1.044 105 V CA 1.464 63.798 62.300 0.057 0.000 1.036 105 V CB -0.411 31.490 31.823 0.130 0.000 0.664 105 V HN 0.274 nan 8.190 nan 0.000 0.453 106 L N -0.313 120.980 121.223 0.117 0.000 2.046 106 L HA -0.146 4.338 4.340 0.240 0.000 0.208 106 L C 2.455 179.363 176.870 0.064 0.000 1.077 106 L CA 1.163 56.090 54.840 0.144 0.000 0.747 106 L CB -0.493 41.715 42.059 0.250 0.000 0.896 106 L HN 0.207 nan 8.230 nan 0.000 0.432 107 V N -0.262 119.708 119.914 0.094 0.000 2.515 107 V HA -0.280 3.984 4.120 0.240 0.000 0.250 107 V C 2.022 178.128 176.094 0.018 0.000 1.058 107 V CA 2.034 64.399 62.300 0.108 0.000 1.064 107 V CB -0.399 31.546 31.823 0.203 0.000 0.675 107 V HN 0.490 nan 8.190 nan 0.000 0.461 108 D N -0.187 120.201 120.400 -0.019 0.000 2.249 108 D HA 0.008 4.792 4.640 0.240 0.000 0.205 108 D C 2.078 178.268 176.300 -0.184 0.000 0.962 108 D CA 1.068 55.025 54.000 -0.072 0.000 0.860 108 D CB 0.044 40.809 40.800 -0.058 0.000 0.955 108 D HN 0.327 nan 8.370 nan 0.000 0.505 109 A N 1.262 123.913 122.820 -0.283 0.000 1.835 109 A HA -0.203 4.261 4.320 0.240 0.000 0.215 109 A C 2.192 179.608 177.584 -0.281 0.000 1.199 109 A CA 2.153 53.893 52.037 -0.495 0.000 0.615 109 A CB -0.834 17.720 19.000 -0.743 0.000 0.838 109 A HN 0.411 nan 8.150 nan 0.000 0.444 110 R N -0.544 119.833 120.500 -0.206 0.000 2.200 110 R HA -0.134 4.350 4.340 0.240 0.000 0.234 110 R C 1.500 177.651 176.300 -0.248 0.000 1.127 110 R CA 1.734 57.703 56.100 -0.218 0.000 0.989 110 R CB -0.512 29.607 30.300 -0.302 0.000 0.869 110 R HN 0.459 nan 8.270 nan 0.000 0.459 111 D N 0.981 121.250 120.400 -0.219 0.000 2.110 111 D HA -0.066 4.718 4.640 0.240 0.000 0.202 111 D C 1.261 177.494 176.300 -0.112 0.000 0.975 111 D CA 1.004 54.911 54.000 -0.155 0.000 0.839 111 D CB 0.089 40.836 40.800 -0.088 0.000 0.996 111 D HN 0.057 nan 8.370 nan 0.000 0.464 112 K N 0.123 120.451 120.400 -0.119 0.000 2.439 112 K HA 0.039 4.503 4.320 0.240 0.000 0.197 112 K C 1.648 178.199 176.600 -0.081 0.000 1.041 112 K CA 0.223 56.454 56.287 -0.094 0.000 0.970 112 K CB 0.243 32.676 32.500 -0.112 0.000 0.773 112 K HN 0.337 nan 8.250 nan 0.000 0.479 113 L N -0.791 120.376 121.223 -0.094 0.000 2.693 113 L HA 0.169 4.653 4.340 0.240 0.000 0.235 113 L C 1.131 177.968 176.870 -0.055 0.000 1.127 113 L CA 0.251 55.059 54.840 -0.053 0.000 0.914 113 L CB 0.166 42.207 42.059 -0.029 0.000 1.193 113 L HN 0.270 nan 8.230 nan 0.000 0.502 114 G N 1.063 109.816 108.800 -0.079 0.000 2.184 114 G HA2 -0.298 3.806 3.960 0.240 0.000 0.264 114 G HA3 -0.298 3.806 3.960 0.240 0.000 0.264 114 G C 0.439 175.280 174.900 -0.099 0.000 0.975 114 G CA -0.066 44.989 45.100 -0.075 0.000 0.642 114 G HN 0.296 nan 8.290 nan 0.000 0.536 115 I N 3.380 123.877 120.570 -0.123 0.000 2.752 115 I HA 0.141 4.455 4.170 0.240 0.000 0.289 115 I C -0.888 175.101 176.117 -0.213 0.000 1.197 115 I CA -1.183 60.037 61.300 -0.135 0.000 1.432 115 I CB 0.375 38.299 38.000 -0.127 0.000 1.359 115 I HN 0.047 nan 8.210 nan 0.000 0.571 116 P HA 0.055 nan 4.420 nan 0.000 0.276 116 P C -1.087 176.121 177.300 -0.154 0.000 1.252 116 P CA -0.464 62.556 63.100 -0.134 0.000 0.802 116 P CB 0.487 32.173 31.700 -0.023 0.000 1.035 117 W N 0.162 121.467 121.300 0.009 0.000 2.184 117 W HA 0.229 5.030 4.660 0.235 0.000 0.338 117 W C 2.222 178.718 176.519 -0.039 0.000 1.257 117 W CA -0.061 57.288 57.345 0.007 0.000 1.243 117 W CB 0.232 29.713 29.460 0.035 0.000 1.122 117 W HN 0.517 nan 8.180 nan 0.000 0.585 118 Q N 0.571 120.483 119.800 0.187 0.000 1.969 118 Q HA -0.127 4.357 4.340 0.240 0.000 0.198 118 Q C -0.283 175.616 176.000 -0.167 0.000 0.978 118 Q CA 1.262 57.014 55.803 -0.085 0.000 0.830 118 Q CB -0.093 28.502 28.738 -0.238 0.000 0.896 118 Q HN 0.550 nan 8.270 nan 0.000 0.431 119 H N -0.257 118.899 119.070 0.143 0.000 2.541 119 H HA 0.147 4.846 4.556 0.239 0.000 0.316 119 H C 0.670 176.007 175.328 0.016 0.000 1.043 119 H CA 0.103 56.190 56.048 0.064 0.000 1.232 119 H CB 1.666 31.441 29.762 0.020 0.000 1.406 119 H HN 0.251 nan 8.280 nan 0.000 0.469 120 S N 2.141 117.895 115.700 0.092 0.000 2.507 120 S HA -0.148 4.466 4.470 0.240 0.000 0.235 120 S C 1.356 175.788 174.600 -0.280 0.000 0.988 120 S CA 0.688 58.835 58.200 -0.088 0.000 0.944 120 S CB -0.007 63.218 63.200 0.042 0.000 0.762 120 S HN 0.673 nan 8.310 nan 0.000 0.526 121 E N 1.824 121.933 120.200 -0.152 0.000 2.160 121 E HA -0.137 4.357 4.350 0.240 0.000 0.195 121 E C 1.426 177.851 176.600 -0.290 0.000 0.991 121 E CA 0.931 57.223 56.400 -0.180 0.000 0.810 121 E CB -0.346 29.301 29.700 -0.088 0.000 0.742 121 E HN 0.580 nan 8.360 nan 0.000 0.466 122 N N 1.305 119.801 118.700 -0.340 0.000 2.430 122 N HA -0.196 4.688 4.740 0.240 0.000 0.186 122 N C 1.622 176.612 175.510 -0.868 0.000 1.032 122 N CA 0.883 53.700 53.050 -0.388 0.000 0.893 122 N CB -0.181 38.102 38.487 -0.340 0.000 0.957 122 N HN 0.271 nan 8.380 nan 0.000 0.442 123 E N 1.773 121.247 120.200 -1.210 0.000 2.095 123 E HA -0.246 4.248 4.350 0.240 0.000 0.212 123 E C 1.439 177.875 176.600 -0.273 0.000 1.044 123 E CA 1.898 57.887 56.400 -0.684 0.000 0.857 123 E CB -0.042 29.437 29.700 -0.368 0.000 0.764 123 E HN 0.344 nan 8.360 nan 0.000 0.462 124 K N -1.402 118.828 120.400 -0.283 0.000 2.148 124 K HA -0.132 4.332 4.320 0.240 0.000 0.204 124 K C 2.254 178.747 176.600 -0.178 0.000 1.050 124 K CA 1.449 57.608 56.287 -0.212 0.000 0.942 124 K CB -0.294 32.032 32.500 -0.290 0.000 0.724 124 K HN 0.414 nan 8.250 nan 0.000 0.446 125 H N -0.160 118.851 119.070 -0.098 0.000 2.326 125 H HA -0.053 4.645 4.556 0.238 0.000 0.301 125 H C 2.369 177.766 175.328 0.115 0.000 1.081 125 H CA 1.360 57.397 56.048 -0.017 0.000 1.334 125 H CB -0.335 29.395 29.762 -0.053 0.000 1.385 125 H HN 0.321 nan 8.280 nan 0.000 0.504 126 G N 1.012 109.942 108.800 0.218 0.000 2.476 126 G HA2 -0.293 3.811 3.960 0.240 0.000 0.218 126 G HA3 -0.293 3.811 3.960 0.240 0.000 0.218 126 G C 1.582 176.635 174.900 0.256 0.000 1.164 126 G CA 1.255 46.539 45.100 0.307 0.000 0.768 126 G HN 0.191 nan 8.290 nan 0.000 0.560 127 M N -0.322 119.393 119.600 0.191 0.000 2.144 127 M HA -0.041 4.583 4.480 0.240 0.000 0.260 127 M C 2.337 178.761 176.300 0.206 0.000 1.067 127 M CA 0.906 56.305 55.300 0.164 0.000 1.095 127 M CB -1.092 31.573 32.600 0.108 0.000 1.365 127 M HN 0.274 nan 8.290 nan 0.000 0.406 128 F N 0.677 120.682 119.950 0.093 0.000 2.333 128 F HA -0.138 4.527 4.527 0.230 0.000 0.300 128 F C 1.939 177.897 175.800 0.263 0.000 1.083 128 F CA 1.146 59.213 58.000 0.111 0.000 1.395 128 F CB -0.065 38.969 39.000 0.056 0.000 1.056 128 F HN 0.003 nan 8.300 nan 0.000 0.529 129 L N -1.463 119.952 121.223 0.320 0.000 2.316 129 L HA -0.109 4.375 4.340 0.240 0.000 0.207 129 L C 2.356 179.338 176.870 0.188 0.000 1.070 129 L CA 0.021 55.010 54.840 0.249 0.000 0.820 129 L CB -0.440 41.734 42.059 0.192 0.000 0.992 129 L HN -0.035 nan 8.230 nan 0.000 0.466 130 M N 0.245 119.942 119.600 0.161 0.000 2.204 130 M HA -0.294 4.330 4.480 0.240 0.000 0.255 130 M C 2.061 178.427 176.300 0.111 0.000 1.073 130 M CA 2.331 57.706 55.300 0.125 0.000 1.084 130 M CB -1.333 31.331 32.600 0.106 0.000 1.289 130 M HN 0.312 nan 8.290 nan 0.000 0.419 131 A N -0.852 122.022 122.820 0.089 0.000 2.291 131 A HA 0.118 4.582 4.320 0.240 0.000 0.220 131 A C 0.432 178.055 177.584 0.066 0.000 1.262 131 A CA -0.391 51.678 52.037 0.052 0.000 0.867 131 A CB -1.044 17.965 19.000 0.014 0.000 0.888 131 A HN 0.336 nan 8.150 nan 0.000 0.487 132 F N 0.908 120.849 119.950 -0.016 0.000 2.429 132 F HA 0.469 5.106 4.527 0.184 0.000 0.348 132 F C 0.367 176.148 175.800 -0.032 0.000 1.109 132 F CA -0.145 57.831 58.000 -0.041 0.000 1.232 132 F CB 0.588 39.510 39.000 -0.131 0.000 1.157 132 F HN 0.286 nan 8.300 nan 0.000 0.564 133 E N 4.561 124.233 120.200 -0.879 0.000 2.347 133 E HA 0.154 4.648 4.350 0.240 0.000 0.285 133 E C -1.863 174.350 176.600 -0.646 0.000 0.925 133 E CA -0.476 55.615 56.400 -0.515 0.000 0.779 133 E CB 1.600 31.156 29.700 -0.240 0.000 1.233 133 E HN 0.705 nan 8.360 nan 0.000 0.414 134 N N 3.287 121.788 118.700 -0.332 0.000 2.475 134 N HA 0.064 4.948 4.740 0.240 0.000 0.272 134 N C -1.286 174.189 175.510 -0.059 0.000 1.482 134 N CA -0.248 52.693 53.050 -0.183 0.000 0.863 134 N CB 0.450 38.884 38.487 -0.088 0.000 1.400 134 N HN 0.403 nan 8.380 nan 0.000 0.489 135 K N 0.507 120.874 120.400 -0.055 0.000 2.402 135 K HA 0.419 4.883 4.320 0.240 0.000 0.285 135 K C 0.520 177.111 176.600 -0.015 0.000 1.054 135 K CA 0.501 56.779 56.287 -0.015 0.000 1.001 135 K CB 0.629 33.123 32.500 -0.010 0.000 0.946 135 K HN 0.128 nan 8.250 nan 0.000 0.473 136 A N 1.720 124.540 122.820 0.001 0.000 2.861 136 A HA -0.164 4.300 4.320 0.240 0.000 0.261 136 A C 0.570 178.151 177.584 -0.007 0.000 1.351 136 A CA 1.160 53.198 52.037 0.001 0.000 0.904 136 A CB -2.116 16.884 19.000 -0.001 0.000 1.076 136 A HN 1.070 nan 8.150 nan 0.000 0.729 137 G N -2.972 105.821 108.800 -0.012 0.000 2.820 137 G HA2 0.774 4.878 3.960 0.240 0.000 0.291 137 G HA3 0.774 4.878 3.960 0.240 0.000 0.291 137 G C 0.096 174.997 174.900 0.001 0.000 1.323 137 G CA 0.074 45.164 45.100 -0.017 0.000 1.055 137 G HN 1.152 nan 8.290 nan 0.000 0.520 138 L N -0.657 120.568 121.223 0.004 0.000 3.912 138 L HA 0.497 4.981 4.340 0.240 0.000 0.199 138 L C -1.815 175.074 176.870 0.033 0.000 1.172 138 L CA -0.081 54.770 54.840 0.017 0.000 1.013 138 L CB 0.173 42.234 42.059 0.005 0.000 1.692 138 L HN 0.358 nan 8.230 nan 0.000 0.705 139 P HA 0.125 nan 4.420 nan 0.000 0.263 139 P C -1.166 176.178 177.300 0.073 0.000 1.195 139 P CA 0.612 63.737 63.100 0.042 0.000 0.762 139 P CB 0.642 32.357 31.700 0.026 0.000 0.799 140 V N 4.415 124.399 119.914 0.117 0.000 2.350 140 V HA 0.194 4.458 4.120 0.240 0.000 0.285 140 V C 0.415 176.599 176.094 0.149 0.000 1.014 140 V CA -0.519 61.876 62.300 0.157 0.000 0.831 140 V CB 1.151 33.111 31.823 0.229 0.000 1.000 140 V HN 0.435 nan 8.190 nan 0.000 0.433 141 E N 5.995 126.244 120.200 0.082 0.000 2.314 141 E HA 0.348 4.842 4.350 0.240 0.000 0.262 141 E C -1.745 174.817 176.600 -0.063 0.000 1.093 141 E CA -1.700 54.733 56.400 0.056 0.000 0.908 141 E CB 0.779 30.507 29.700 0.047 0.000 1.091 141 E HN 0.302 nan 8.360 nan 0.000 0.425 142 P HA -0.204 nan 4.420 nan 0.000 0.216 142 P C 0.737 177.996 177.300 -0.068 0.000 1.150 142 P CA 1.643 64.679 63.100 -0.106 0.000 0.837 142 P CB 0.133 31.897 31.700 0.107 0.000 0.786 143 A N -0.434 122.384 122.820 -0.004 0.000 1.865 143 A HA -0.226 4.238 4.320 0.240 0.000 0.217 143 A C 2.232 179.828 177.584 0.020 0.000 1.191 143 A CA 2.789 54.834 52.037 0.013 0.000 0.623 143 A CB -2.012 17.002 19.000 0.023 0.000 0.826 143 A HN 0.189 nan 8.150 nan 0.000 0.444 144 T N -0.782 113.795 114.554 0.039 0.000 2.624 144 T HA -0.242 4.252 4.350 0.240 0.000 0.268 144 T C 1.661 176.474 174.700 0.187 0.000 1.041 144 T CA 1.824 63.999 62.100 0.124 0.000 1.159 144 T CB -0.520 68.447 68.868 0.165 0.000 0.863 144 T HN 0.483 nan 8.240 nan 0.000 0.434 145 F N 1.562 121.415 119.950 -0.160 0.000 2.146 145 F HA -0.085 4.555 4.527 0.188 0.000 0.298 145 F C 2.661 178.428 175.800 -0.056 0.000 1.096 145 F CA 1.167 59.035 58.000 -0.220 0.000 1.275 145 F CB -0.265 38.154 39.000 -0.969 0.000 1.008 145 F HN 0.099 nan 8.300 nan 0.000 0.480 146 Q N 0.398 120.177 119.800 -0.035 0.000 2.181 146 Q HA -0.198 4.286 4.340 0.240 0.000 0.205 146 Q C 2.243 178.171 176.000 -0.120 0.000 0.980 146 Q CA 1.742 57.506 55.803 -0.064 0.000 0.862 146 Q CB -0.270 28.476 28.738 0.012 0.000 0.905 146 Q HN 0.505 nan 8.270 nan 0.000 0.429 147 L N -0.879 120.287 121.223 -0.095 0.000 2.079 147 L HA -0.215 4.269 4.340 0.240 0.000 0.210 147 L C 1.654 178.399 176.870 -0.208 0.000 1.081 147 L CA 1.341 56.096 54.840 -0.141 0.000 0.752 147 L CB -0.462 41.526 42.059 -0.119 0.000 0.896 147 L HN 0.332 nan 8.230 nan 0.000 0.433 148 Y N -1.349 118.888 120.300 -0.105 0.000 2.544 148 Y HA -0.055 4.648 4.550 0.256 0.000 0.286 148 Y C 2.339 178.036 175.900 -0.339 0.000 1.141 148 Y CA 0.124 58.138 58.100 -0.143 0.000 1.299 148 Y CB -0.388 37.913 38.460 -0.264 0.000 1.030 148 Y HN -0.127 nan 8.280 nan 0.000 0.543 149 V N 1.059 120.790 119.914 -0.305 0.000 2.295 149 V HA -0.228 4.036 4.120 0.240 0.000 0.246 149 V C -0.366 175.631 176.094 -0.160 0.000 1.049 149 V CA 1.883 64.017 62.300 -0.277 0.000 1.024 149 V CB -1.608 30.094 31.823 -0.202 0.000 0.648 149 V HN 0.287 nan 8.190 nan 0.000 0.447 150 P HA -0.142 nan 4.420 nan 0.000 0.216 150 P C 1.671 178.874 177.300 -0.162 0.000 1.150 150 P CA 1.979 64.993 63.100 -0.143 0.000 0.837 150 P CB -0.129 31.479 31.700 -0.153 0.000 0.786 151 A N -0.575 122.169 122.820 -0.127 0.000 1.873 151 A HA -0.147 4.317 4.320 0.240 0.000 0.215 151 A C 2.221 179.765 177.584 -0.067 0.000 1.186 151 A CA 1.390 53.400 52.037 -0.045 0.000 0.616 151 A CB -1.619 17.445 19.000 0.106 0.000 0.823 151 A HN 0.089 nan 8.150 nan 0.000 0.442 152 L N -0.559 120.645 121.223 -0.032 0.000 2.012 152 L HA -0.193 4.291 4.340 0.240 0.000 0.210 152 L C 2.942 179.827 176.870 0.025 0.000 1.073 152 L CA 1.699 56.534 54.840 -0.007 0.000 0.748 152 L CB -0.589 41.425 42.059 -0.074 0.000 0.891 152 L HN 0.508 nan 8.230 nan 0.000 0.431 153 S N -0.324 115.365 115.700 -0.018 0.000 2.368 153 S HA -0.205 4.409 4.470 0.240 0.000 0.225 153 S C 2.111 176.716 174.600 0.008 0.000 1.030 153 S CA 1.294 59.512 58.200 0.031 0.000 0.999 153 S CB -0.140 63.052 63.200 -0.014 0.000 0.844 153 S HN 0.423 nan 8.310 nan 0.000 0.459 154 A N 1.396 124.128 122.820 -0.146 0.000 1.877 154 A HA 0.082 4.546 4.320 0.240 0.000 0.216 154 A C 2.261 179.793 177.584 -0.086 0.000 1.186 154 A CA 1.458 53.347 52.037 -0.246 0.000 0.620 154 A CB -0.850 17.695 19.000 -0.758 0.000 0.822 154 A HN 0.573 nan 8.150 nan 0.000 0.443 155 L N -1.943 119.270 121.223 -0.017 0.000 2.046 155 L HA -0.207 4.277 4.340 0.240 0.000 0.208 155 L C 2.616 179.648 176.870 0.269 0.000 1.077 155 L CA 1.527 56.475 54.840 0.180 0.000 0.747 155 L CB -0.505 41.695 42.059 0.237 0.000 0.896 155 L HN 0.770 nan 8.230 nan 0.000 0.432 156 W N 1.391 122.704 121.300 0.022 0.000 2.374 156 W HA -0.211 4.603 4.660 0.257 0.000 0.288 156 W C 2.442 178.972 176.519 0.019 0.000 1.218 156 W CA 0.963 58.316 57.345 0.013 0.000 1.245 156 W CB 0.031 29.479 29.460 -0.020 0.000 1.126 156 W HN 0.113 nan 8.180 nan 0.000 0.545 157 R N 0.108 120.605 120.500 -0.005 0.000 2.148 157 R HA -0.095 4.389 4.340 0.240 0.000 0.227 157 R C 0.806 177.076 176.300 -0.050 0.000 1.103 157 R CA 0.676 56.718 56.100 -0.098 0.000 0.983 157 R CB -0.587 29.705 30.300 -0.015 0.000 0.874 157 R HN -0.010 nan 8.270 nan 0.000 0.451 158 D N 0.717 121.148 120.400 0.052 0.000 2.401 158 D HA -0.048 4.736 4.640 0.240 0.000 0.254 158 D C 0.875 177.177 176.300 0.003 0.000 1.192 158 D CA 0.129 54.192 54.000 0.104 0.000 0.885 158 D CB 1.083 42.045 40.800 0.269 0.000 1.147 158 D HN 0.149 nan 8.370 nan 0.000 0.478 159 S N 2.490 118.166 115.700 -0.040 0.000 2.419 159 S HA -0.119 4.495 4.470 0.240 0.000 0.233 159 S C 2.023 176.605 174.600 -0.030 0.000 1.016 159 S CA 0.873 59.031 58.200 -0.069 0.000 0.974 159 S CB -0.255 62.900 63.200 -0.075 0.000 0.786 159 S HN 0.570 nan 8.310 nan 0.000 0.492 160 G N 2.317 111.119 108.800 0.004 0.000 2.440 160 G HA2 -0.100 4.005 3.960 0.240 0.000 0.218 160 G HA3 -0.100 4.005 3.960 0.240 0.000 0.218 160 G C 1.378 176.272 174.900 -0.009 0.000 1.154 160 G CA 1.105 46.193 45.100 -0.020 0.000 0.767 160 G HN 0.507 nan 8.290 nan 0.000 0.552 161 I N 0.374 120.978 120.570 0.057 0.000 2.277 161 I HA -0.005 4.309 4.170 0.240 0.000 0.243 161 I C 2.810 179.036 176.117 0.182 0.000 1.094 161 I CA 0.718 62.099 61.300 0.136 0.000 1.393 161 I CB -0.968 37.179 38.000 0.246 0.000 1.078 161 I HN 0.158 nan 8.210 nan 0.000 0.417 162 R N 0.674 121.197 120.500 0.039 0.000 2.105 162 R HA -0.210 4.274 4.340 0.240 0.000 0.239 162 R C 2.100 178.483 176.300 0.137 0.000 1.135 162 R CA 1.284 57.377 56.100 -0.013 0.000 0.967 162 R CB -0.328 29.789 30.300 -0.306 0.000 0.861 162 R HN 0.477 nan 8.270 nan 0.000 0.442 163 E N 0.421 120.666 120.200 0.075 0.000 2.150 163 E HA -0.136 4.358 4.350 0.240 0.000 0.193 163 E C 1.838 178.512 176.600 0.124 0.000 0.985 163 E CA 0.921 57.368 56.400 0.078 0.000 0.814 163 E CB 0.071 29.786 29.700 0.025 0.000 0.752 163 E HN 0.327 nan 8.360 nan 0.000 0.466 164 A N 0.620 123.534 122.820 0.155 0.000 1.930 164 A HA -0.171 4.293 4.320 0.240 0.000 0.217 164 A C 1.921 179.711 177.584 0.343 0.000 1.175 164 A CA 1.039 53.208 52.037 0.220 0.000 0.627 164 A CB -0.794 18.307 19.000 0.170 0.000 0.815 164 A HN 0.467 nan 8.150 nan 0.000 0.443 165 F N 1.506 121.590 119.950 0.224 0.000 2.234 165 F HA -0.123 4.547 4.527 0.239 0.000 0.299 165 F C 2.310 178.173 175.800 0.105 0.000 1.087 165 F CA 1.682 59.811 58.000 0.216 0.000 1.340 165 F CB -0.105 39.078 39.000 0.304 0.000 1.031 165 F HN 0.198 nan 8.300 nan 0.000 0.500 166 S N 0.220 115.998 115.700 0.129 0.000 2.423 166 S HA -0.088 4.526 4.470 0.240 0.000 0.231 166 S C 1.525 176.068 174.600 -0.095 0.000 1.014 166 S CA 0.839 59.037 58.200 -0.003 0.000 0.965 166 S CB -0.326 62.916 63.200 0.070 0.000 0.785 166 S HN 0.405 nan 8.310 nan 0.000 0.495 167 R N 1.007 121.483 120.500 -0.041 0.000 2.480 167 R HA 0.269 4.753 4.340 0.240 0.000 0.277 167 R C 1.854 178.000 176.300 -0.258 0.000 1.008 167 R CA -0.228 55.840 56.100 -0.054 0.000 1.090 167 R CB -0.057 30.295 30.300 0.085 0.000 1.234 167 R HN 0.305 nan 8.270 nan 0.000 0.549 168 R N 1.488 121.692 120.500 -0.494 0.000 2.133 168 R HA -0.238 4.246 4.340 0.240 0.000 0.245 168 R C 1.750 177.441 176.300 -1.016 0.000 1.137 168 R CA 2.578 58.101 56.100 -0.963 0.000 0.947 168 R CB -0.345 29.470 30.300 -0.809 0.000 0.865 168 R HN 0.270 nan 8.270 nan 0.000 0.437 169 S N 0.043 115.413 115.700 -0.549 0.000 2.493 169 S HA -0.112 4.502 4.470 0.240 0.000 0.243 169 S C 1.225 175.663 174.600 -0.269 0.000 0.991 169 S CA 1.326 59.305 58.200 -0.368 0.000 0.957 169 S CB -0.188 62.863 63.200 -0.248 0.000 0.756 169 S HN 0.543 nan 8.310 nan 0.000 0.521 170 E N 0.489 120.531 120.200 -0.264 0.000 2.511 170 E HA 0.151 4.646 4.350 0.240 0.000 0.196 170 E C 0.295 176.997 176.600 0.169 0.000 1.066 170 E CA 0.454 56.859 56.400 0.008 0.000 0.871 170 E CB -0.100 29.703 29.700 0.171 0.000 0.863 170 E HN 0.892 nan 8.360 nan 0.000 0.520 171 F N -2.123 117.815 119.950 -0.020 0.000 3.578 171 F HA 0.438 5.107 4.527 0.236 0.000 0.328 171 F C -1.052 174.743 175.800 -0.008 0.000 1.214 171 F CA -1.411 56.585 58.000 -0.007 0.000 0.929 171 F CB 0.805 39.807 39.000 0.002 0.000 1.612 171 F HN -0.446 nan 8.300 nan 0.000 0.524 172 Q N 1.774 121.736 119.800 0.270 0.000 2.327 172 Q HA 0.660 5.144 4.340 0.240 0.000 0.270 172 Q C -1.809 174.308 176.000 0.194 0.000 1.022 172 Q CA -0.436 55.444 55.803 0.127 0.000 0.773 172 Q CB 2.252 31.064 28.738 0.123 0.000 1.251 172 Q HN 0.719 nan 8.270 nan 0.000 0.457 173 L N 0.573 121.836 121.223 0.066 0.000 2.676 173 L HA 0.485 4.969 4.340 0.240 0.000 0.262 173 L C -0.558 176.349 176.870 0.062 0.000 0.932 173 L CA -0.042 54.871 54.840 0.121 0.000 0.932 173 L CB 1.943 44.126 42.059 0.206 0.000 1.355 173 L HN 0.594 nan 8.230 nan 0.000 0.421 174 G N 3.731 112.590 108.800 0.098 0.000 2.404 174 G HA2 0.242 4.346 3.960 0.240 0.000 0.289 174 G HA3 0.242 4.346 3.960 0.240 0.000 0.289 174 G C 0.830 175.808 174.900 0.130 0.000 1.074 174 G CA 0.280 45.433 45.100 0.089 0.000 1.210 174 G HN 0.819 nan 8.290 nan 0.000 0.434 175 E N 2.298 122.567 120.200 0.116 0.000 2.455 175 E HA -0.183 4.311 4.350 0.240 0.000 0.202 175 E C 1.782 178.512 176.600 0.216 0.000 1.045 175 E CA 0.967 57.523 56.400 0.260 0.000 0.872 175 E CB -0.382 29.425 29.700 0.180 0.000 0.792 175 E HN 0.390 nan 8.360 nan 0.000 0.542 176 S N 0.026 115.786 115.700 0.100 0.000 2.488 176 S HA -0.107 4.507 4.470 0.240 0.000 0.246 176 S C 1.751 176.359 174.600 0.013 0.000 0.992 176 S CA 0.947 59.146 58.200 -0.000 0.000 0.963 176 S CB -0.330 62.893 63.200 0.039 0.000 0.754 176 S HN 0.271 nan 8.310 nan 0.000 0.519 177 V N 1.455 121.445 119.914 0.127 0.000 2.343 177 V HA -0.167 4.097 4.120 0.240 0.000 0.247 177 V C 2.580 178.554 176.094 -0.200 0.000 1.051 177 V CA 2.063 64.413 62.300 0.085 0.000 1.036 177 V CB -0.614 31.271 31.823 0.103 0.000 0.654 177 V HN 0.509 nan 8.190 nan 0.000 0.451 178 K N -0.578 119.631 120.400 -0.318 0.000 2.009 178 K HA -0.263 4.202 4.320 0.240 0.000 0.210 178 K C 2.280 178.657 176.600 -0.372 0.000 1.049 178 K CA 2.286 58.217 56.287 -0.594 0.000 0.929 178 K CB -0.424 31.744 32.500 -0.553 0.000 0.714 178 K HN 0.577 nan 8.250 nan 0.000 0.440 179 Y N 0.460 120.538 120.300 -0.370 0.000 2.151 179 Y HA -0.296 4.395 4.550 0.235 0.000 0.284 179 Y C 1.760 177.451 175.900 -0.349 0.000 1.166 179 Y CA 2.081 59.956 58.100 -0.376 0.000 1.163 179 Y CB -0.456 37.691 38.460 -0.522 0.000 0.974 179 Y HN 0.052 nan 8.280 nan 0.000 0.511 180 F N -0.271 119.503 119.950 -0.293 0.000 2.084 180 F HA -0.195 4.510 4.527 0.296 0.000 0.296 180 F C 2.287 177.838 175.800 -0.414 0.000 1.111 180 F CA 1.053 58.830 58.000 -0.372 0.000 1.224 180 F CB -0.596 38.301 39.000 -0.173 0.000 0.991 180 F HN -0.030 nan 8.300 nan 0.000 0.471 181 L N -0.073 120.940 121.223 -0.349 0.000 2.187 181 L HA -0.242 4.242 4.340 0.240 0.000 0.213 181 L C 1.807 178.347 176.870 -0.549 0.000 1.100 181 L CA 0.965 55.397 54.840 -0.681 0.000 0.765 181 L CB -0.610 40.562 42.059 -1.478 0.000 0.904 181 L HN 0.163 nan 8.230 nan 0.000 0.437 182 D N 0.510 120.703 120.400 -0.345 0.000 2.178 182 D HA -0.116 4.668 4.640 0.240 0.000 0.202 182 D C 0.830 177.097 176.300 -0.056 0.000 0.974 182 D CA 1.185 55.204 54.000 0.031 0.000 0.841 182 D CB -0.189 40.623 40.800 0.020 0.000 0.953 182 D HN 0.598 nan 8.370 nan 0.000 0.478 183 N N 0.029 118.605 118.700 -0.206 0.000 2.599 183 N HA 0.076 4.960 4.740 0.240 0.000 0.309 183 N C 0.871 176.297 175.510 -0.140 0.000 1.743 183 N CA -0.224 52.727 53.050 -0.165 0.000 0.918 183 N CB 0.372 38.722 38.487 -0.229 0.000 1.339 183 N HN -0.141 nan 8.380 nan 0.000 0.493 184 L N -0.154 121.013 121.223 -0.094 0.000 2.261 184 L HA -0.062 4.422 4.340 0.240 0.000 0.216 184 L C 1.141 177.995 176.870 -0.027 0.000 1.114 184 L CA 1.791 56.604 54.840 -0.046 0.000 0.777 184 L CB -0.444 41.602 42.059 -0.022 0.000 0.910 184 L HN 0.339 nan 8.230 nan 0.000 0.440 185 D N 0.156 120.543 120.400 -0.022 0.000 2.144 185 D HA -0.214 4.570 4.640 0.240 0.000 0.199 185 D C 2.079 178.378 176.300 -0.001 0.000 0.984 185 D CA 1.794 55.792 54.000 -0.002 0.000 0.834 185 D CB 0.148 40.951 40.800 0.005 0.000 0.955 185 D HN 0.613 nan 8.370 nan 0.000 0.465 186 R N -0.019 120.466 120.500 -0.025 0.000 2.265 186 R HA 0.192 4.676 4.340 0.240 0.000 0.194 186 R C 2.182 178.404 176.300 -0.130 0.000 0.931 186 R CA 0.190 56.292 56.100 0.002 0.000 1.032 186 R CB -0.305 30.028 30.300 0.055 0.000 0.980 186 R HN 0.095 nan 8.270 nan 0.000 0.497 187 I N 1.283 121.639 120.570 -0.356 0.000 2.333 187 I HA 0.004 4.318 4.170 0.240 0.000 0.246 187 I C 2.221 178.139 176.117 -0.332 0.000 1.106 187 I CA 1.382 62.120 61.300 -0.937 0.000 1.411 187 I CB -0.255 37.311 38.000 -0.724 0.000 1.082 187 I HN 0.410 nan 8.210 nan 0.000 0.420 188 G N 1.039 109.849 108.800 0.017 0.000 2.848 188 G HA2 -0.085 4.019 3.960 0.240 0.000 0.208 188 G HA3 -0.085 4.019 3.960 0.240 0.000 0.208 188 G C 0.720 175.708 174.900 0.147 0.000 1.152 188 G CA -0.300 44.927 45.100 0.212 0.000 0.789 188 G HN 0.482 nan 8.290 nan 0.000 0.531 189 Q N 0.114 119.981 119.800 0.111 0.000 2.421 189 Q HA 0.255 4.739 4.340 0.240 0.000 0.255 189 Q C 0.852 176.969 176.000 0.195 0.000 1.013 189 Q CA -0.414 55.470 55.803 0.135 0.000 0.895 189 Q CB 0.862 29.680 28.738 0.133 0.000 1.271 189 Q HN 0.195 nan 8.270 nan 0.000 0.460 190 L N 1.094 122.412 121.223 0.158 0.000 2.093 190 L HA -0.106 4.378 4.340 0.240 0.000 0.208 190 L C 1.460 178.446 176.870 0.193 0.000 1.085 190 L CA 0.818 55.753 54.840 0.159 0.000 0.755 190 L CB -0.380 41.743 42.059 0.108 0.000 0.904 190 L HN 0.711 nan 8.230 nan 0.000 0.435 191 N N -0.621 118.199 118.700 0.200 0.000 2.320 191 N HA 0.009 4.893 4.740 0.240 0.000 0.237 191 N C -0.311 175.369 175.510 0.284 0.000 1.129 191 N CA -0.201 52.979 53.050 0.217 0.000 0.854 191 N CB 0.145 38.742 38.487 0.184 0.000 1.083 191 N HN 0.216 nan 8.380 nan 0.000 0.504 192 Y N 0.617 121.007 120.300 0.150 0.000 2.620 192 Y HA 0.105 4.785 4.550 0.216 0.000 0.330 192 Y C -0.719 175.226 175.900 0.075 0.000 1.186 192 Y CA 0.203 58.379 58.100 0.128 0.000 1.467 192 Y CB 0.157 38.666 38.460 0.082 0.000 1.262 192 Y HN -0.123 nan 8.280 nan 0.000 0.550 193 F N 6.905 126.460 119.950 -0.658 0.000 2.522 193 F HA 0.505 5.193 4.527 0.268 0.000 0.324 193 F C -2.087 173.026 175.800 -1.144 0.000 1.077 193 F CA -2.585 54.961 58.000 -0.756 0.000 0.944 193 F CB 1.479 40.292 39.000 -0.312 0.000 1.175 193 F HN 0.462 nan 8.300 nan 0.000 0.468 194 P HA 0.197 nan 4.420 nan 0.000 0.275 194 P C -0.825 176.429 177.300 -0.077 0.000 1.228 194 P CA -0.450 62.443 63.100 -0.345 0.000 0.786 194 P CB 0.842 32.429 31.700 -0.188 0.000 0.927 195 S N 2.065 117.795 115.700 0.049 0.000 2.681 195 S HA 0.260 4.874 4.470 0.240 0.000 0.270 195 S C 1.182 175.785 174.600 0.004 0.000 1.209 195 S CA -0.511 57.721 58.200 0.054 0.000 0.988 195 S CB 0.653 63.919 63.200 0.109 0.000 1.006 195 S HN 0.222 nan 8.310 nan 0.000 0.558 196 K N 0.261 120.661 120.400 0.001 0.000 2.063 196 K HA -0.141 4.323 4.320 0.240 0.000 0.208 196 K C 2.213 178.769 176.600 -0.073 0.000 1.048 196 K CA 1.634 57.898 56.287 -0.038 0.000 0.928 196 K CB -0.666 31.828 32.500 -0.011 0.000 0.713 196 K HN 0.685 nan 8.250 nan 0.000 0.442 197 Q N 1.488 121.273 119.800 -0.025 0.000 2.119 197 Q HA -0.123 4.361 4.340 0.240 0.000 0.201 197 Q C 1.445 177.410 176.000 -0.058 0.000 0.972 197 Q CA 1.605 57.369 55.803 -0.064 0.000 0.847 197 Q CB -0.131 28.601 28.738 -0.010 0.000 0.903 197 Q HN 0.201 nan 8.270 nan 0.000 0.433 198 D N -0.228 120.258 120.400 0.142 0.000 2.104 198 D HA -0.170 4.614 4.640 0.240 0.000 0.194 198 D C 1.892 178.274 176.300 0.137 0.000 0.994 198 D CA 1.313 55.516 54.000 0.338 0.000 0.830 198 D CB -0.227 40.804 40.800 0.385 0.000 0.959 198 D HN 0.335 nan 8.370 nan 0.000 0.452 199 I N 0.593 121.106 120.570 -0.096 0.000 2.127 199 I HA -0.266 4.048 4.170 0.240 0.000 0.241 199 I C 2.474 178.405 176.117 -0.309 0.000 1.075 199 I CA 0.804 61.881 61.300 -0.371 0.000 1.334 199 I CB -0.190 37.352 38.000 -0.762 0.000 1.040 199 I HN -0.024 nan 8.210 nan 0.000 0.405 200 L N -0.083 120.991 121.223 -0.248 0.000 2.079 200 L HA -0.234 4.250 4.340 0.240 0.000 0.210 200 L C 2.391 179.170 176.870 -0.152 0.000 1.081 200 L CA 1.291 56.014 54.840 -0.196 0.000 0.752 200 L CB -0.412 41.536 42.059 -0.184 0.000 0.896 200 L HN 0.289 nan 8.230 nan 0.000 0.433 201 L N -0.614 120.509 121.223 -0.168 0.000 2.395 201 L HA 0.072 4.556 4.340 0.240 0.000 0.218 201 L C 1.495 178.409 176.870 0.074 0.000 1.130 201 L CA -0.300 54.429 54.840 -0.185 0.000 0.826 201 L CB -0.303 41.418 42.059 -0.562 0.000 0.941 201 L HN 0.149 nan 8.230 nan 0.000 0.451 202 A N 0.490 123.426 122.820 0.195 0.000 2.466 202 A HA 0.325 4.789 4.320 0.240 0.000 0.238 202 A C 0.176 177.840 177.584 0.134 0.000 1.074 202 A CA 0.058 52.236 52.037 0.234 0.000 0.774 202 A CB 0.246 19.323 19.000 0.128 0.000 1.015 202 A HN 0.248 nan 8.150 nan 0.000 0.498 203 R N 0.465 121.049 120.500 0.140 0.000 2.502 203 R HA 0.609 5.093 4.340 0.240 0.000 0.300 203 R C -1.225 175.135 176.300 0.100 0.000 0.984 203 R CA -0.299 55.867 56.100 0.110 0.000 0.882 203 R CB 0.949 31.318 30.300 0.115 0.000 1.180 203 R HN 0.670 nan 8.270 nan 0.000 0.444 204 K N 2.826 123.283 120.400 0.095 0.000 2.482 204 K HA 0.712 5.176 4.320 0.240 0.000 0.251 204 K C -1.293 175.355 176.600 0.080 0.000 0.936 204 K CA -0.651 55.687 56.287 0.084 0.000 0.791 204 K CB 1.985 34.534 32.500 0.081 0.000 1.213 204 K HN 0.745 nan 8.250 nan 0.000 0.428 205 A N 2.832 125.696 122.820 0.073 0.000 2.451 205 A HA 0.214 4.678 4.320 0.240 0.000 0.266 205 A C -0.331 177.298 177.584 0.074 0.000 1.119 205 A CA 0.078 52.159 52.037 0.073 0.000 0.786 205 A CB -0.047 18.994 19.000 0.068 0.000 1.061 205 A HN 0.701 nan 8.150 nan 0.000 0.503 206 T N 4.266 118.869 114.554 0.082 0.000 2.738 206 T HA 0.182 4.676 4.350 0.240 0.000 0.293 206 T C 0.830 175.581 174.700 0.085 0.000 0.913 206 T CA -0.091 62.059 62.100 0.084 0.000 1.103 206 T CB 0.393 69.316 68.868 0.092 0.000 0.880 206 T HN 0.559 nan 8.240 nan 0.000 0.526 207 K N 2.244 122.687 120.400 0.071 0.000 2.397 207 K HA 0.295 4.759 4.320 0.240 0.000 0.202 207 K C 0.997 177.635 176.600 0.063 0.000 1.022 207 K CA -0.166 56.160 56.287 0.065 0.000 1.141 207 K CB 1.142 33.673 32.500 0.051 0.000 0.857 207 K HN 0.737 nan 8.250 nan 0.000 0.514 208 G N 0.165 109.007 108.800 0.069 0.000 2.976 208 G HA2 0.618 4.722 3.960 0.240 0.000 0.276 208 G HA3 0.618 4.722 3.960 0.240 0.000 0.276 208 G C -1.203 173.736 174.900 0.065 0.000 1.207 208 G CA -0.643 44.492 45.100 0.059 0.000 0.803 208 G HN 0.016 nan 8.290 nan 0.000 0.572 209 I N 0.074 120.672 120.570 0.047 0.000 2.646 209 I HA 0.577 4.891 4.170 0.240 0.000 0.299 209 I C -0.786 175.366 176.117 0.057 0.000 1.036 209 I CA -1.190 60.135 61.300 0.042 0.000 1.074 209 I CB 2.540 40.543 38.000 0.006 0.000 1.258 209 I HN 0.341 nan 8.210 nan 0.000 0.430 210 V N 1.298 121.267 119.914 0.091 0.000 2.559 210 V HA 0.425 4.689 4.120 0.240 0.000 0.289 210 V C -0.657 175.565 176.094 0.213 0.000 1.036 210 V CA -0.845 61.539 62.300 0.141 0.000 0.887 210 V CB 0.967 32.938 31.823 0.245 0.000 1.022 210 V HN 0.698 nan 8.190 nan 0.000 0.442 211 E N 3.483 123.740 120.200 0.095 0.000 2.373 211 E HA 0.425 4.919 4.350 0.240 0.000 0.267 211 E C -0.625 176.001 176.600 0.044 0.000 1.032 211 E CA -0.147 56.308 56.400 0.092 0.000 0.889 211 E CB 0.648 30.355 29.700 0.012 0.000 0.984 211 E HN 0.766 nan 8.360 nan 0.000 0.425 212 H N 2.173 121.232 119.070 -0.018 0.000 2.924 212 H HA 0.176 4.875 4.556 0.238 0.000 0.333 212 H C -1.207 173.894 175.328 -0.378 0.000 0.979 212 H CA -0.844 55.110 56.048 -0.156 0.000 1.326 212 H CB 1.316 31.110 29.762 0.054 0.000 1.600 212 H HN 0.470 nan 8.280 nan 0.000 0.520 213 D N 4.067 124.148 120.400 -0.530 0.000 2.168 213 D HA 0.347 5.131 4.640 0.240 0.000 0.246 213 D C -0.234 175.596 176.300 -0.784 0.000 1.050 213 D CA -0.002 53.746 54.000 -0.420 0.000 0.857 213 D CB 1.581 42.258 40.800 -0.205 0.000 1.169 213 D HN 0.238 nan 8.370 nan 0.000 0.453 214 F N -0.422 119.596 119.950 0.114 0.000 2.643 214 F HA 0.454 5.123 4.527 0.238 0.000 0.314 214 F C -0.276 175.593 175.800 0.115 0.000 1.096 214 F CA -1.156 56.894 58.000 0.084 0.000 0.953 214 F CB 1.686 40.705 39.000 0.031 0.000 1.345 214 F HN -0.077 nan 8.300 nan 0.000 0.468 215 V N 3.306 123.384 119.914 0.273 0.000 2.357 215 V HA 0.424 4.688 4.120 0.240 0.000 0.281 215 V C -0.511 175.669 176.094 0.144 0.000 1.015 215 V CA -0.482 61.944 62.300 0.210 0.000 0.827 215 V CB 1.069 32.974 31.823 0.136 0.000 1.018 215 V HN 0.514 nan 8.190 nan 0.000 0.432 216 I N 5.388 126.021 120.570 0.105 0.000 2.339 216 I HA 0.459 4.773 4.170 0.240 0.000 0.290 216 I C 0.385 176.536 176.117 0.057 0.000 0.994 216 I CA -0.811 60.446 61.300 -0.072 0.000 1.191 216 I CB 1.308 38.999 38.000 -0.515 0.000 1.343 216 I HN 0.455 nan 8.210 nan 0.000 0.458 217 K N 6.205 126.643 120.400 0.063 0.000 3.156 217 K HA -0.236 4.228 4.320 0.240 0.000 0.266 217 K C 0.228 176.881 176.600 0.088 0.000 0.966 217 K CA 0.602 56.935 56.287 0.077 0.000 0.719 217 K CB -1.241 31.308 32.500 0.082 0.000 1.333 217 K HN 0.873 nan 8.250 nan 0.000 0.468 218 K N -2.243 118.210 120.400 0.088 0.000 3.341 218 K HA -0.218 4.246 4.320 0.240 0.000 0.305 218 K C 0.145 176.802 176.600 0.094 0.000 1.270 218 K CA 1.575 57.908 56.287 0.078 0.000 0.897 218 K CB -1.477 31.055 32.500 0.053 0.000 1.264 218 K HN 0.433 nan 8.250 nan 0.000 0.468 219 I N 2.030 122.693 120.570 0.155 0.000 2.382 219 I HA 0.224 4.538 4.170 0.240 0.000 0.286 219 I C -2.200 174.067 176.117 0.250 0.000 1.002 219 I CA -2.474 58.927 61.300 0.169 0.000 1.135 219 I CB 1.477 39.618 38.000 0.234 0.000 1.288 219 I HN -0.216 nan 8.210 nan 0.000 0.448 220 P HA 0.181 nan 4.420 nan 0.000 0.279 220 P C -0.757 176.616 177.300 0.121 0.000 1.318 220 P CA 0.183 63.369 63.100 0.143 0.000 0.819 220 P CB -0.012 31.721 31.700 0.055 0.000 0.927 221 F N 2.873 122.890 119.950 0.111 0.000 2.370 221 F HA 0.462 5.133 4.527 0.240 0.000 0.324 221 F C 1.337 177.231 175.800 0.157 0.000 1.116 221 F CA -0.197 57.894 58.000 0.152 0.000 1.123 221 F CB 1.528 40.664 39.000 0.227 0.000 1.238 221 F HN 0.135 nan 8.300 nan 0.000 0.536 222 K N 3.301 123.885 120.400 0.307 0.000 2.652 222 K HA 0.403 4.868 4.320 0.240 0.000 0.249 222 K C -1.669 175.072 176.600 0.235 0.000 0.986 222 K CA -0.423 55.992 56.287 0.213 0.000 0.867 222 K CB 0.919 33.472 32.500 0.089 0.000 1.201 222 K HN 0.615 nan 8.250 nan 0.000 0.450 223 M N 3.693 123.475 119.600 0.304 0.000 2.436 223 M HA 0.431 5.055 4.480 0.240 0.000 0.331 223 M C -0.756 175.665 176.300 0.201 0.000 1.135 223 M CA -1.297 54.162 55.300 0.266 0.000 0.987 223 M CB 2.041 34.851 32.600 0.350 0.000 1.687 223 M HN 0.169 nan 8.290 nan 0.000 0.445 224 V N 1.323 121.305 119.914 0.113 0.000 2.448 224 V HA 0.328 4.592 4.120 0.240 0.000 0.295 224 V C -0.874 175.237 176.094 0.028 0.000 1.025 224 V CA -0.639 61.706 62.300 0.075 0.000 0.859 224 V CB 1.831 33.664 31.823 0.018 0.000 0.988 224 V HN 0.752 nan 8.190 nan 0.000 0.431 225 D N 3.389 123.821 120.400 0.054 0.000 2.217 225 D HA 0.626 5.410 4.640 0.240 0.000 0.243 225 D C -0.819 175.492 176.300 0.019 0.000 1.054 225 D CA -0.056 53.953 54.000 0.016 0.000 0.838 225 D CB 2.022 42.839 40.800 0.029 0.000 1.162 225 D HN 0.365 nan 8.370 nan 0.000 0.472 226 V N 2.570 122.475 119.914 -0.015 0.000 3.158 226 V HA 0.862 5.126 4.120 0.240 0.000 0.311 226 V C 0.275 176.449 176.094 0.133 0.000 1.181 226 V CA -0.401 61.927 62.300 0.047 0.000 1.054 226 V CB 2.012 33.830 31.823 -0.007 0.000 1.085 226 V HN 0.642 nan 8.190 nan 0.000 0.446 227 G N 0.538 109.480 108.800 0.237 0.000 2.444 227 G HA2 0.480 4.584 3.960 0.240 0.000 0.268 227 G HA3 0.480 4.584 3.960 0.240 0.000 0.268 227 G C 0.700 175.842 174.900 0.403 0.000 1.203 227 G CA 0.180 45.427 45.100 0.246 0.000 0.835 227 G HN 1.354 nan 8.290 nan 0.000 0.543 228 G N -0.067 108.908 108.800 0.292 0.000 2.921 228 G HA2 0.158 4.262 3.960 0.240 0.000 0.213 228 G HA3 0.158 4.262 3.960 0.240 0.000 0.213 228 G C 0.707 175.714 174.900 0.177 0.000 1.143 228 G CA -0.093 45.213 45.100 0.343 0.000 0.764 228 G HN 0.539 nan 8.290 nan 0.000 0.542 229 Q N 0.097 119.963 119.800 0.111 0.000 2.373 229 Q HA 0.384 4.868 4.340 0.240 0.000 0.255 229 Q C 1.493 177.487 176.000 -0.009 0.000 0.980 229 Q CA -0.109 55.727 55.803 0.054 0.000 0.882 229 Q CB 0.944 29.714 28.738 0.054 0.000 1.249 229 Q HN 0.165 nan 8.270 nan 0.000 0.438 230 R N 0.416 120.906 120.500 -0.016 0.000 2.159 230 R HA -0.287 4.197 4.340 0.240 0.000 0.252 230 R C 2.072 178.331 176.300 -0.067 0.000 1.144 230 R CA 2.052 58.120 56.100 -0.052 0.000 0.961 230 R CB -0.561 29.728 30.300 -0.018 0.000 0.877 230 R HN 0.854 nan 8.270 nan 0.000 0.444 231 S N 0.457 116.141 115.700 -0.028 0.000 2.368 231 S HA -0.164 4.451 4.470 0.240 0.000 0.225 231 S C 1.858 176.443 174.600 -0.025 0.000 1.030 231 S CA 0.863 59.053 58.200 -0.017 0.000 0.999 231 S CB -0.126 63.079 63.200 0.009 0.000 0.844 231 S HN 0.264 nan 8.310 nan 0.000 0.459 232 Q N 1.070 120.857 119.800 -0.022 0.000 2.212 232 Q HA 0.171 4.655 4.340 0.240 0.000 0.199 232 Q C 2.333 178.265 176.000 -0.114 0.000 0.950 232 Q CA 0.570 56.378 55.803 0.008 0.000 0.863 232 Q CB -0.379 28.417 28.738 0.097 0.000 0.944 232 Q HN 0.628 nan 8.270 nan 0.000 0.465 233 R N 0.744 121.013 120.500 -0.384 0.000 2.133 233 R HA -0.175 4.309 4.340 0.240 0.000 0.247 233 R C 2.123 178.107 176.300 -0.526 0.000 1.151 233 R CA 1.177 56.652 56.100 -1.042 0.000 0.971 233 R CB -0.115 29.619 30.300 -0.943 0.000 0.866 233 R HN 0.276 nan 8.270 nan 0.000 0.447 234 Q N 0.683 120.370 119.800 -0.188 0.000 2.325 234 Q HA -0.217 4.267 4.340 0.240 0.000 0.211 234 Q C 1.515 177.635 176.000 0.200 0.000 0.988 234 Q CA 1.581 57.392 55.803 0.014 0.000 0.887 234 Q CB -0.075 28.680 28.738 0.028 0.000 0.915 234 Q HN 0.492 nan 8.270 nan 0.000 0.440 235 K N -1.368 119.111 120.400 0.133 0.000 2.262 235 K HA -0.056 4.408 4.320 0.240 0.000 0.200 235 K C 1.772 178.411 176.600 0.065 0.000 1.049 235 K CA 0.180 56.539 56.287 0.121 0.000 0.979 235 K CB 0.002 32.561 32.500 0.097 0.000 0.773 235 K HN 0.125 nan 8.250 nan 0.000 0.474 236 W N 1.794 123.019 121.300 -0.126 0.000 2.292 236 W HA -0.237 4.566 4.660 0.238 0.000 0.304 236 W C 1.946 177.908 176.519 -0.928 0.000 1.228 236 W CA 0.940 58.036 57.345 -0.414 0.000 1.241 236 W CB -1.258 28.058 29.460 -0.239 0.000 1.142 236 W HN 0.174 nan 8.180 nan 0.000 0.520 237 F N 0.544 120.261 119.950 -0.389 0.000 2.307 237 F HA -0.184 4.488 4.527 0.240 0.000 0.301 237 F C 1.912 177.627 175.800 -0.141 0.000 1.076 237 F CA 1.678 59.504 58.000 -0.290 0.000 1.383 237 F CB -1.258 37.789 39.000 0.079 0.000 1.055 237 F HN -0.024 nan 8.300 nan 0.000 0.526 238 Q N 0.138 119.335 119.800 -1.005 0.000 2.167 238 Q HA -0.098 4.386 4.340 0.240 0.000 0.202 238 Q C 2.059 177.886 176.000 -0.289 0.000 0.970 238 Q CA 1.829 57.233 55.803 -0.664 0.000 0.855 238 Q CB -0.354 28.001 28.738 -0.639 0.000 0.911 238 Q HN 0.598 nan 8.270 nan 0.000 0.438 239 C N -0.327 118.791 119.300 -0.304 0.000 2.594 239 C HA 0.100 4.705 4.460 0.240 0.000 0.265 239 C C 1.510 176.524 174.990 0.039 0.000 1.351 239 C CA -0.502 58.427 59.018 -0.148 0.000 1.744 239 C CB -0.850 26.779 27.740 -0.186 0.000 1.890 239 C HN 0.386 nan 8.230 nan 0.000 0.551 240 F N 1.695 121.705 119.950 0.100 0.000 2.641 240 F HA 0.055 4.727 4.527 0.241 0.000 0.298 240 F C 0.957 176.854 175.800 0.162 0.000 1.146 240 F CA -0.040 58.077 58.000 0.196 0.000 1.464 240 F CB -1.179 38.048 39.000 0.378 0.000 1.101 240 F HN 0.264 nan 8.300 nan 0.000 0.585 241 D N -0.206 120.344 120.400 0.250 0.000 2.425 241 D HA 0.315 5.099 4.640 0.240 0.000 0.247 241 D C 1.286 177.661 176.300 0.125 0.000 1.147 241 D CA 0.821 54.919 54.000 0.164 0.000 0.879 241 D CB 0.549 41.406 40.800 0.095 0.000 1.179 241 D HN 0.325 nan 8.370 nan 0.000 0.456 242 G N 3.741 112.607 108.800 0.109 0.000 2.416 242 G HA2 -0.265 3.839 3.960 0.240 0.000 0.301 242 G HA3 -0.265 3.839 3.960 0.240 0.000 0.301 242 G C 0.516 175.446 174.900 0.050 0.000 0.985 242 G CA 0.728 45.869 45.100 0.067 0.000 0.934 242 G HN 0.728 nan 8.290 nan 0.000 0.513 243 I N -3.016 117.596 120.570 0.071 0.000 2.472 243 I HA 0.605 4.919 4.170 0.240 0.000 0.290 243 I C 1.154 177.270 176.117 -0.001 0.000 1.016 243 I CA -0.402 60.916 61.300 0.030 0.000 1.348 243 I CB 1.241 39.258 38.000 0.027 0.000 1.417 243 I HN -0.074 nan 8.210 nan 0.000 0.521 244 T N 1.979 116.513 114.554 -0.034 0.000 3.037 244 T HA 0.116 4.610 4.350 0.240 0.000 0.251 244 T C 0.679 175.338 174.700 -0.069 0.000 1.079 244 T CA 0.219 62.285 62.100 -0.058 0.000 1.067 244 T CB -0.006 68.807 68.868 -0.091 0.000 0.948 244 T HN 0.693 nan 8.240 nan 0.000 0.496 245 S N -0.443 115.214 115.700 -0.071 0.000 2.588 245 S HA 0.683 5.297 4.470 0.240 0.000 0.269 245 S C -2.111 172.416 174.600 -0.122 0.000 1.157 245 S CA -0.816 57.330 58.200 -0.090 0.000 0.824 245 S CB 1.100 64.255 63.200 -0.076 0.000 1.126 245 S HN 0.237 nan 8.310 nan 0.000 0.464 246 I N 2.577 123.056 120.570 -0.151 0.000 2.478 246 I HA 0.409 4.723 4.170 0.240 0.000 0.287 246 I C -0.938 175.073 176.117 -0.178 0.000 1.042 246 I CA -0.471 60.721 61.300 -0.180 0.000 1.067 246 I CB 1.744 39.595 38.000 -0.248 0.000 1.233 246 I HN 0.449 nan 8.210 nan 0.000 0.431 247 L N 6.866 127.938 121.223 -0.251 0.000 2.358 247 L HA 0.315 4.799 4.340 0.240 0.000 0.274 247 L C -0.512 176.146 176.870 -0.354 0.000 1.136 247 L CA -0.329 54.238 54.840 -0.454 0.000 0.970 247 L CB 0.110 41.791 42.059 -0.629 0.000 1.314 247 L HN 0.456 nan 8.230 nan 0.000 0.427 248 F N 4.185 123.933 119.950 -0.336 0.000 2.438 248 F HA 0.380 5.052 4.527 0.242 0.000 0.356 248 F C 0.256 175.935 175.800 -0.203 0.000 1.099 248 F CA -0.156 57.736 58.000 -0.180 0.000 1.185 248 F CB 0.576 39.591 39.000 0.025 0.000 1.115 248 F HN 0.293 nan 8.300 nan 0.000 0.526 249 M N 6.060 125.309 119.600 -0.585 0.000 2.508 249 M HA 0.582 5.206 4.480 0.240 0.000 0.327 249 M C -1.340 174.755 176.300 -0.342 0.000 1.160 249 M CA -1.111 54.016 55.300 -0.289 0.000 0.980 249 M CB 2.143 34.649 32.600 -0.157 0.000 1.693 249 M HN 0.222 nan 8.290 nan 0.000 0.452 250 V N 1.431 121.278 119.914 -0.112 0.000 2.532 250 V HA 0.196 4.460 4.120 0.240 0.000 0.294 250 V C -0.245 175.881 176.094 0.053 0.000 1.036 250 V CA -0.964 61.319 62.300 -0.028 0.000 0.876 250 V CB 1.881 33.676 31.823 -0.048 0.000 1.012 250 V HN 0.981 nan 8.190 nan 0.000 0.432 251 S N 2.052 117.790 115.700 0.063 0.000 2.670 251 S HA 0.027 4.641 4.470 0.240 0.000 0.328 251 S C 1.370 176.036 174.600 0.111 0.000 1.179 251 S CA 0.158 58.401 58.200 0.073 0.000 1.194 251 S CB 0.349 63.580 63.200 0.052 0.000 1.359 251 S HN 1.045 nan 8.310 nan 0.000 0.555 252 S N 2.032 117.809 115.700 0.128 0.000 2.481 252 S HA -0.108 4.506 4.470 0.240 0.000 0.231 252 S C 1.638 176.344 174.600 0.176 0.000 0.996 252 S CA 0.425 58.730 58.200 0.175 0.000 0.942 252 S CB -0.648 62.665 63.200 0.188 0.000 0.768 252 S HN 0.878 nan 8.310 nan 0.000 0.520 253 S N 1.065 116.825 115.700 0.100 0.000 2.603 253 S HA 0.149 4.764 4.470 0.240 0.000 0.220 253 S C 0.706 175.241 174.600 -0.108 0.000 0.967 253 S CA -0.214 58.005 58.200 0.031 0.000 0.920 253 S CB -0.422 62.770 63.200 -0.012 0.000 0.773 253 S HN 0.673 nan 8.310 nan 0.000 0.529 254 E N 0.690 120.876 120.200 -0.023 0.000 2.499 254 E HA 0.120 4.614 4.350 0.240 0.000 0.207 254 E C 0.244 176.812 176.600 -0.054 0.000 1.034 254 E CA -0.317 56.030 56.400 -0.089 0.000 1.098 254 E CB -0.123 29.570 29.700 -0.011 0.000 1.148 254 E HN 0.907 nan 8.360 nan 0.000 0.447 255 Y N 0.649 120.948 120.300 -0.001 0.000 2.293 255 Y HA -0.106 4.589 4.550 0.242 0.000 0.291 255 Y C 1.736 177.475 175.900 -0.268 0.000 1.137 255 Y CA 1.144 59.268 58.100 0.040 0.000 1.202 255 Y CB -0.332 38.181 38.460 0.088 0.000 0.990 255 Y HN -0.022 nan 8.280 nan 0.000 0.537 256 D N 0.007 120.025 120.400 -0.636 0.000 2.350 256 D HA -0.017 4.767 4.640 0.240 0.000 0.213 256 D C -0.024 176.017 176.300 -0.432 0.000 1.031 256 D CA -0.002 53.541 54.000 -0.762 0.000 0.861 256 D CB -0.230 40.343 40.800 -0.379 0.000 0.926 256 D HN 0.511 nan 8.370 nan 0.000 0.520 257 Q N 0.640 120.261 119.800 -0.298 0.000 2.227 257 Q HA 0.444 4.928 4.340 0.240 0.000 0.245 257 Q C -0.020 175.922 176.000 -0.098 0.000 0.926 257 Q CA -0.950 54.748 55.803 -0.174 0.000 0.895 257 Q CB 2.851 31.499 28.738 -0.150 0.000 1.230 257 Q HN 0.130 nan 8.270 nan 0.000 0.450 258 V N -0.240 119.641 119.914 -0.055 0.000 2.716 258 V HA 0.421 4.685 4.120 0.240 0.000 0.304 258 V C -0.285 175.813 176.094 0.005 0.000 1.053 258 V CA -1.177 61.117 62.300 -0.011 0.000 0.984 258 V CB 1.005 32.833 31.823 0.008 0.000 1.021 258 V HN 0.585 nan 8.190 nan 0.000 0.467 259 L N 3.882 125.120 121.223 0.025 0.000 2.483 259 L HA 0.241 4.725 4.340 0.240 0.000 0.276 259 L C 1.340 178.232 176.870 0.036 0.000 1.213 259 L CA 0.779 55.641 54.840 0.037 0.000 0.843 259 L CB 0.584 42.672 42.059 0.049 0.000 1.107 259 L HN 1.023 nan 8.230 nan 0.000 0.487 260 M N 2.533 122.157 119.600 0.040 0.000 2.077 260 M HA -0.114 4.510 4.480 0.240 0.000 0.261 260 M C 1.608 177.934 176.300 0.044 0.000 1.070 260 M CA 1.749 57.075 55.300 0.044 0.000 1.125 260 M CB -0.237 32.392 32.600 0.049 0.000 1.339 260 M HN 0.777 nan 8.290 nan 0.000 0.409 261 E N 0.910 121.135 120.200 0.042 0.000 2.472 261 E HA -0.110 4.384 4.350 0.240 0.000 0.200 261 E C -0.591 176.029 176.600 0.033 0.000 1.046 261 E CA 0.776 57.198 56.400 0.037 0.000 0.871 261 E CB -0.578 29.142 29.700 0.034 0.000 0.806 261 E HN 0.681 nan 8.360 nan 0.000 0.533 262 D N -0.515 119.905 120.400 0.034 0.000 2.859 262 D HA 0.162 4.946 4.640 0.240 0.000 0.223 262 D C 0.199 176.519 176.300 0.033 0.000 1.218 262 D CA -0.841 53.178 54.000 0.031 0.000 0.850 262 D CB 0.971 41.788 40.800 0.028 0.000 1.656 262 D HN -0.204 nan 8.370 nan 0.000 0.484 263 R N 0.279 120.798 120.500 0.033 0.000 2.285 263 R HA 0.041 4.525 4.340 0.240 0.000 0.213 263 R C 1.584 177.903 176.300 0.032 0.000 1.068 263 R CA 1.098 57.219 56.100 0.035 0.000 1.004 263 R CB 0.254 30.575 30.300 0.035 0.000 0.873 263 R HN 0.370 nan 8.270 nan 0.000 0.467 264 R N -1.320 119.198 120.500 0.029 0.000 2.383 264 R HA 0.129 4.613 4.340 0.240 0.000 0.205 264 R C 0.163 176.478 176.300 0.025 0.000 0.875 264 R CA 0.173 56.289 56.100 0.026 0.000 1.039 264 R CB 0.672 30.986 30.300 0.023 0.000 1.267 264 R HN -0.030 nan 8.270 nan 0.000 0.635 265 T N 2.142 116.713 114.554 0.028 0.000 2.901 265 T HA 0.032 4.526 4.350 0.240 0.000 0.301 265 T C 0.015 174.735 174.700 0.033 0.000 1.012 265 T CA -0.172 61.947 62.100 0.031 0.000 1.135 265 T CB 0.833 69.724 68.868 0.039 0.000 0.936 265 T HN 0.084 nan 8.240 nan 0.000 0.539 266 N N 2.095 120.813 118.700 0.031 0.000 2.520 266 N HA 0.064 4.948 4.740 0.240 0.000 0.273 266 N C 1.316 176.874 175.510 0.079 0.000 1.155 266 N CA -0.274 52.797 53.050 0.035 0.000 0.967 266 N CB 0.657 39.150 38.487 0.010 0.000 1.092 266 N HN 0.502 nan 8.380 nan 0.000 0.457 267 R N 1.960 122.506 120.500 0.077 0.000 2.073 267 R HA -0.150 4.334 4.340 0.240 0.000 0.234 267 R C 1.657 178.062 176.300 0.174 0.000 1.134 267 R CA 1.126 57.288 56.100 0.104 0.000 0.952 267 R CB -0.231 30.110 30.300 0.067 0.000 0.850 267 R HN 0.488 nan 8.270 nan 0.000 0.433 268 L N 0.598 121.957 121.223 0.226 0.000 2.179 268 L HA -0.062 4.422 4.340 0.240 0.000 0.208 268 L C 2.045 179.103 176.870 0.313 0.000 1.096 268 L CA 1.222 56.243 54.840 0.302 0.000 0.779 268 L CB -0.070 42.197 42.059 0.346 0.000 0.922 268 L HN -0.107 nan 8.230 nan 0.000 0.443 269 V N -0.442 119.651 119.914 0.299 0.000 2.343 269 V HA -0.284 3.980 4.120 0.240 0.000 0.247 269 V C 2.566 178.774 176.094 0.190 0.000 1.051 269 V CA 1.822 64.254 62.300 0.220 0.000 1.036 269 V CB -0.539 31.355 31.823 0.118 0.000 0.654 269 V HN 0.478 nan 8.190 nan 0.000 0.451 270 E N 0.385 120.698 120.200 0.189 0.000 2.051 270 E HA -0.179 4.315 4.350 0.240 0.000 0.192 270 E C 2.385 179.160 176.600 0.292 0.000 0.991 270 E CA 1.670 58.189 56.400 0.197 0.000 0.799 270 E CB -0.329 29.470 29.700 0.165 0.000 0.748 270 E HN 0.522 nan 8.360 nan 0.000 0.449 271 S N -0.223 115.687 115.700 0.350 0.000 2.359 271 S HA -0.238 4.376 4.470 0.240 0.000 0.223 271 S C 1.937 176.933 174.600 0.659 0.000 1.039 271 S CA 1.746 60.268 58.200 0.536 0.000 1.042 271 S CB -0.310 63.215 63.200 0.540 0.000 0.915 271 S HN 0.308 nan 8.310 nan 0.000 0.439 272 M N 1.360 121.227 119.600 0.445 0.000 2.080 272 M HA -0.141 4.484 4.480 0.240 0.000 0.260 272 M C 2.018 178.491 176.300 0.288 0.000 1.068 272 M CA 1.217 56.671 55.300 0.256 0.000 1.109 272 M CB -0.630 31.901 32.600 -0.115 0.000 1.342 272 M HN 0.242 nan 8.290 nan 0.000 0.405 273 N N 0.790 119.628 118.700 0.230 0.000 2.094 273 N HA -0.150 4.734 4.740 0.240 0.000 0.191 273 N C 1.648 177.288 175.510 0.216 0.000 1.023 273 N CA 1.589 54.749 53.050 0.184 0.000 0.857 273 N CB -0.407 38.170 38.487 0.150 0.000 1.013 273 N HN 0.392 nan 8.380 nan 0.000 0.426 274 I N -0.070 120.690 120.570 0.317 0.000 2.286 274 I HA -0.219 4.095 4.170 0.240 0.000 0.245 274 I C 2.137 178.407 176.117 0.255 0.000 1.104 274 I CA 0.620 62.139 61.300 0.365 0.000 1.397 274 I CB -0.289 38.058 38.000 0.579 0.000 1.072 274 I HN -0.041 nan 8.210 nan 0.000 0.417 275 F N 2.015 121.953 119.950 -0.019 0.000 2.126 275 F HA -0.292 4.379 4.527 0.240 0.000 0.299 275 F C 2.572 178.282 175.800 -0.149 0.000 1.096 275 F CA 2.200 59.926 58.000 -0.456 0.000 1.255 275 F CB -0.373 38.443 39.000 -0.307 0.000 0.997 275 F HN 0.138 nan 8.300 nan 0.000 0.479 276 E N -0.723 119.486 120.200 0.014 0.000 2.097 276 E HA -0.232 4.262 4.350 0.240 0.000 0.196 276 E C 1.901 178.432 176.600 -0.115 0.000 1.000 276 E CA 2.062 58.421 56.400 -0.069 0.000 0.804 276 E CB -0.341 29.382 29.700 0.038 0.000 0.740 276 E HN 0.427 nan 8.360 nan 0.000 0.454 277 T N 0.681 115.218 114.554 -0.029 0.000 2.857 277 T HA -0.023 4.471 4.350 0.240 0.000 0.266 277 T C 1.873 176.575 174.700 0.003 0.000 1.048 277 T CA 1.158 63.263 62.100 0.008 0.000 1.139 277 T CB -0.085 68.834 68.868 0.085 0.000 0.874 277 T HN 0.183 nan 8.240 nan 0.000 0.455 278 I N 0.417 120.979 120.570 -0.013 0.000 2.277 278 I HA -0.065 4.249 4.170 0.240 0.000 0.243 278 I C 2.527 178.625 176.117 -0.033 0.000 1.094 278 I CA 0.622 61.963 61.300 0.068 0.000 1.393 278 I CB -0.368 37.644 38.000 0.020 0.000 1.078 278 I HN 0.048 nan 8.210 nan 0.000 0.417 279 V N 1.502 121.189 119.914 -0.379 0.000 2.490 279 V HA -0.185 4.079 4.120 0.240 0.000 0.250 279 V C 1.224 177.209 176.094 -0.181 0.000 1.061 279 V CA 1.862 63.907 62.300 -0.424 0.000 1.064 279 V CB -0.521 30.738 31.823 -0.941 0.000 0.670 279 V HN 0.454 nan 8.190 nan 0.000 0.461 280 N N 1.573 120.180 118.700 -0.154 0.000 2.376 280 N HA 0.114 4.998 4.740 0.240 0.000 0.249 280 N C -0.194 175.262 175.510 -0.089 0.000 1.140 280 N CA 0.045 53.037 53.050 -0.097 0.000 0.870 280 N CB -0.208 38.222 38.487 -0.096 0.000 1.124 280 N HN 0.454 nan 8.380 nan 0.000 0.505 281 N N 1.451 120.098 118.700 -0.089 0.000 2.424 281 N HA 0.110 4.994 4.740 0.240 0.000 0.271 281 N C 1.033 176.413 175.510 -0.217 0.000 0.985 281 N CA -0.296 52.628 53.050 -0.210 0.000 0.921 281 N CB 1.324 39.565 38.487 -0.411 0.000 1.149 281 N HN -0.165 nan 8.380 nan 0.000 0.492 282 K N 2.199 122.486 120.400 -0.189 0.000 2.097 282 K HA -0.206 4.258 4.320 0.240 0.000 0.214 282 K C 1.585 178.106 176.600 -0.131 0.000 1.052 282 K CA 1.226 57.431 56.287 -0.136 0.000 0.932 282 K CB -0.307 32.108 32.500 -0.141 0.000 0.716 282 K HN 0.503 nan 8.250 nan 0.000 0.455 283 L N 0.618 121.638 121.223 -0.337 0.000 2.089 283 L HA -0.163 4.321 4.340 0.240 0.000 0.213 283 L C 1.288 178.019 176.870 -0.233 0.000 1.079 283 L CA 1.692 56.296 54.840 -0.394 0.000 0.758 283 L CB -0.465 41.155 42.059 -0.731 0.000 0.891 283 L HN 0.121 nan 8.230 nan 0.000 0.433 284 F N -2.056 117.869 119.950 -0.041 0.000 2.986 284 F HA 0.097 4.769 4.527 0.241 0.000 0.297 284 F C 1.379 177.208 175.800 0.048 0.000 1.210 284 F CA -0.648 57.328 58.000 -0.039 0.000 1.346 284 F CB -0.346 38.587 39.000 -0.113 0.000 1.007 284 F HN 0.020 nan 8.300 nan 0.000 0.512 285 F N 2.659 122.634 119.950 0.042 0.000 2.234 285 F HA -0.076 4.595 4.527 0.240 0.000 0.296 285 F C 1.662 177.484 175.800 0.037 0.000 1.089 285 F CA 1.045 59.057 58.000 0.020 0.000 1.343 285 F CB -0.238 38.754 39.000 -0.014 0.000 1.040 285 F HN 0.092 nan 8.300 nan 0.000 0.498 286 N N 0.541 119.141 118.700 -0.167 0.000 2.455 286 N HA 0.174 5.058 4.740 0.240 0.000 0.258 286 N C -1.245 174.203 175.510 -0.103 0.000 1.158 286 N CA 0.027 52.918 53.050 -0.265 0.000 0.893 286 N CB -0.067 38.309 38.487 -0.184 0.000 1.173 286 N HN 0.029 nan 8.380 nan 0.000 0.503 287 V N -0.164 119.725 119.914 -0.042 0.000 2.638 287 V HA 0.361 4.625 4.120 0.240 0.000 0.306 287 V C -0.101 175.985 176.094 -0.013 0.000 1.052 287 V CA -0.927 61.364 62.300 -0.014 0.000 0.885 287 V CB 1.864 33.705 31.823 0.031 0.000 0.999 287 V HN 0.184 nan 8.190 nan 0.000 0.424 288 S N 5.216 120.896 115.700 -0.034 0.000 2.528 288 S HA 0.570 5.184 4.470 0.240 0.000 0.277 288 S C -0.247 174.355 174.600 0.004 0.000 1.297 288 S CA -0.095 58.103 58.200 -0.004 0.000 1.052 288 S CB 0.104 63.248 63.200 -0.094 0.000 0.917 288 S HN 0.500 nan 8.310 nan 0.000 0.492 289 I N 4.362 124.995 120.570 0.104 0.000 2.411 289 I HA 0.427 4.741 4.170 0.240 0.000 0.284 289 I C -1.089 175.141 176.117 0.189 0.000 1.012 289 I CA -0.478 60.871 61.300 0.081 0.000 1.119 289 I CB 1.113 39.142 38.000 0.049 0.000 1.261 289 I HN 0.396 nan 8.210 nan 0.000 0.448 290 I N 6.807 127.420 120.570 0.072 0.000 2.465 290 I HA 0.375 4.689 4.170 0.240 0.000 0.291 290 I C -0.630 175.449 176.117 -0.063 0.000 1.014 290 I CA -0.639 60.708 61.300 0.078 0.000 1.093 290 I CB 1.870 39.864 38.000 -0.011 0.000 1.267 290 I HN 0.347 nan 8.210 nan 0.000 0.431 291 L N 6.552 127.809 121.223 0.057 0.000 2.289 291 L HA 0.577 5.061 4.340 0.240 0.000 0.285 291 L C -1.413 175.554 176.870 0.162 0.000 1.049 291 L CA 0.171 55.003 54.840 -0.013 0.000 0.804 291 L CB 0.497 42.447 42.059 -0.183 0.000 1.195 291 L HN 0.270 nan 8.230 nan 0.000 0.428 292 F N 6.230 126.158 119.950 -0.037 0.000 2.311 292 F HA 0.387 5.057 4.527 0.239 0.000 0.371 292 F C -0.368 175.409 175.800 -0.038 0.000 1.083 292 F CA -1.189 56.801 58.000 -0.016 0.000 1.113 292 F CB 0.714 39.685 39.000 -0.049 0.000 1.349 292 F HN 0.254 nan 8.300 nan 0.000 0.470 293 L N 4.010 125.336 121.223 0.172 0.000 2.485 293 L HA 0.138 4.622 4.340 0.240 0.000 0.279 293 L C 0.499 177.495 176.870 0.210 0.000 1.124 293 L CA 0.303 55.248 54.840 0.175 0.000 0.888 293 L CB -0.403 41.835 42.059 0.297 0.000 1.217 293 L HN 0.440 nan 8.230 nan 0.000 0.464 294 N N 2.414 121.200 118.700 0.143 0.000 2.518 294 N HA 0.361 5.245 4.740 0.240 0.000 0.284 294 N C -0.299 175.263 175.510 0.087 0.000 1.230 294 N CA -0.686 52.426 53.050 0.103 0.000 0.941 294 N CB 0.876 39.413 38.487 0.084 0.000 1.219 294 N HN 0.371 nan 8.380 nan 0.000 0.560 295 K N -0.173 120.258 120.400 0.053 0.000 3.117 295 K HA -0.217 4.247 4.320 0.240 0.000 0.269 295 K C 0.453 177.076 176.600 0.039 0.000 1.098 295 K CA 0.337 56.644 56.287 0.033 0.000 0.785 295 K CB -1.277 31.241 32.500 0.030 0.000 1.242 295 K HN 0.450 nan 8.250 nan 0.000 0.491 296 M N 1.696 121.323 119.600 0.047 0.000 2.213 296 M HA -0.153 4.471 4.480 0.240 0.000 0.263 296 M C 1.807 178.109 176.300 0.003 0.000 1.062 296 M CA 2.326 57.646 55.300 0.032 0.000 1.105 296 M CB -0.074 32.554 32.600 0.047 0.000 1.385 296 M HN 0.367 nan 8.290 nan 0.000 0.417 297 D N -0.668 119.731 120.400 -0.001 0.000 2.149 297 D HA -0.174 4.610 4.640 0.240 0.000 0.201 297 D C 1.883 178.183 176.300 0.001 0.000 0.972 297 D CA 1.341 55.336 54.000 -0.008 0.000 0.835 297 D CB -0.830 39.959 40.800 -0.020 0.000 0.966 297 D HN 0.456 nan 8.370 nan 0.000 0.476 298 L N -0.418 120.809 121.223 0.005 0.000 2.131 298 L HA -0.035 4.449 4.340 0.240 0.000 0.206 298 L C 2.616 179.496 176.870 0.016 0.000 1.087 298 L CA 0.272 55.118 54.840 0.010 0.000 0.767 298 L CB -0.452 41.609 42.059 0.003 0.000 0.917 298 L HN 0.049 nan 8.230 nan 0.000 0.441 299 L N 0.089 121.329 121.223 0.028 0.000 2.013 299 L HA -0.191 4.293 4.340 0.240 0.000 0.212 299 L C 2.466 179.367 176.870 0.051 0.000 1.073 299 L CA 1.699 56.574 54.840 0.059 0.000 0.753 299 L CB -0.519 41.577 42.059 0.060 0.000 0.890 299 L HN -0.080 nan 8.230 nan 0.000 0.432 300 V N 0.154 120.079 119.914 0.019 0.000 2.317 300 V HA -0.332 3.932 4.120 0.240 0.000 0.251 300 V C 2.682 178.790 176.094 0.023 0.000 1.065 300 V CA 2.132 64.438 62.300 0.010 0.000 1.049 300 V CB -0.780 31.040 31.823 -0.005 0.000 0.651 300 V HN 0.525 nan 8.190 nan 0.000 0.450 301 E N 0.124 120.339 120.200 0.024 0.000 2.028 301 E HA -0.189 4.305 4.350 0.240 0.000 0.191 301 E C 2.263 178.880 176.600 0.028 0.000 0.988 301 E CA 1.141 57.555 56.400 0.023 0.000 0.799 301 E CB -0.321 29.396 29.700 0.028 0.000 0.755 301 E HN 0.598 nan 8.360 nan 0.000 0.447 302 K N 0.757 121.179 120.400 0.036 0.000 2.057 302 K HA -0.086 4.378 4.320 0.240 0.000 0.207 302 K C 2.338 179.029 176.600 0.151 0.000 1.049 302 K CA 1.025 57.341 56.287 0.049 0.000 0.931 302 K CB -0.330 32.157 32.500 -0.023 0.000 0.714 302 K HN -0.058 nan 8.250 nan 0.000 0.440 303 V N 2.303 122.323 119.914 0.177 0.000 2.277 303 V HA -0.339 3.925 4.120 0.240 0.000 0.253 303 V C 2.173 178.360 176.094 0.156 0.000 1.067 303 V CA 1.907 64.314 62.300 0.178 0.000 1.047 303 V CB -0.474 31.406 31.823 0.094 0.000 0.649 303 V HN 0.362 nan 8.190 nan 0.000 0.447 304 K N 0.284 120.708 120.400 0.040 0.000 2.063 304 K HA -0.171 4.293 4.320 0.240 0.000 0.208 304 K C 2.367 178.845 176.600 -0.203 0.000 1.048 304 K CA 1.988 58.228 56.287 -0.078 0.000 0.928 304 K CB -0.275 32.195 32.500 -0.049 0.000 0.713 304 K HN 0.677 nan 8.250 nan 0.000 0.442 305 S N -0.304 115.349 115.700 -0.078 0.000 2.510 305 S HA 0.069 4.683 4.470 0.240 0.000 0.230 305 S C 0.803 175.412 174.600 0.015 0.000 1.066 305 S CA -0.467 57.689 58.200 -0.073 0.000 0.941 305 S CB 0.158 63.340 63.200 -0.030 0.000 0.829 305 S HN -0.070 nan 8.310 nan 0.000 0.530 306 V N 2.554 122.531 119.914 0.105 0.000 2.472 306 V HA 0.635 4.899 4.120 0.240 0.000 0.290 306 V C 0.106 176.412 176.094 0.353 0.000 1.037 306 V CA -0.591 61.825 62.300 0.194 0.000 0.908 306 V CB 1.430 33.327 31.823 0.124 0.000 0.985 306 V HN 0.522 nan 8.190 nan 0.000 0.454 307 S N 3.398 119.289 115.700 0.318 0.000 2.541 307 S HA 0.425 5.039 4.470 0.240 0.000 0.283 307 S C 0.887 175.574 174.600 0.146 0.000 1.196 307 S CA -0.610 57.682 58.200 0.154 0.000 1.062 307 S CB 1.033 64.232 63.200 -0.001 0.000 1.009 307 S HN 0.707 nan 8.310 nan 0.000 0.502 308 I N 4.226 124.628 120.570 -0.281 0.000 2.761 308 I HA -0.003 4.311 4.170 0.240 0.000 0.261 308 I C 2.251 178.270 176.117 -0.164 0.000 1.198 308 I CA 0.903 61.954 61.300 -0.415 0.000 1.482 308 I CB -0.199 37.117 38.000 -1.140 0.000 1.100 308 I HN 0.832 nan 8.210 nan 0.000 0.445 309 K N 1.283 121.542 120.400 -0.235 0.000 2.074 309 K HA -0.259 4.205 4.320 0.240 0.000 0.209 309 K C 2.023 178.606 176.600 -0.029 0.000 1.048 309 K CA 1.719 57.951 56.287 -0.090 0.000 0.926 309 K CB -0.005 32.451 32.500 -0.073 0.000 0.713 309 K HN 0.280 nan 8.250 nan 0.000 0.444 310 K N -0.711 119.654 120.400 -0.059 0.000 2.063 310 K HA -0.170 4.294 4.320 0.240 0.000 0.208 310 K C 2.110 178.583 176.600 -0.213 0.000 1.048 310 K CA 1.526 57.716 56.287 -0.163 0.000 0.928 310 K CB -0.172 32.163 32.500 -0.276 0.000 0.713 310 K HN 0.420 nan 8.250 nan 0.000 0.442 311 H N -1.647 117.471 119.070 0.079 0.000 2.451 311 H HA 0.089 4.790 4.556 0.241 0.000 0.294 311 H C 0.034 175.281 175.328 -0.135 0.000 1.028 311 H CA 0.601 56.667 56.048 0.030 0.000 1.349 311 H CB 0.390 30.271 29.762 0.199 0.000 1.444 311 H HN -0.005 nan 8.280 nan 0.000 0.538 312 F N 2.440 122.445 119.950 0.091 0.000 2.359 312 F HA 0.264 4.935 4.527 0.239 0.000 0.370 312 F C -1.625 174.190 175.800 0.025 0.000 1.077 312 F CA -2.536 55.505 58.000 0.069 0.000 1.136 312 F CB 1.644 40.690 39.000 0.078 0.000 1.387 312 F HN -0.052 nan 8.300 nan 0.000 0.468 313 P HA -0.164 nan 4.420 nan 0.000 0.219 313 P C 1.137 178.499 177.300 0.102 0.000 1.150 313 P CA 1.363 64.512 63.100 0.082 0.000 0.814 313 P CB 0.182 31.902 31.700 0.034 0.000 0.787 314 D N -0.239 120.245 120.400 0.139 0.000 2.265 314 D HA -0.198 4.586 4.640 0.240 0.000 0.208 314 D C 0.717 177.078 176.300 0.101 0.000 0.977 314 D CA -0.018 54.062 54.000 0.132 0.000 0.871 314 D CB -1.321 39.592 40.800 0.188 0.000 0.925 314 D HN 0.148 nan 8.370 nan 0.000 0.485 315 F N 1.923 121.795 119.950 -0.131 0.000 2.612 315 F HA 0.067 4.738 4.527 0.241 0.000 0.389 315 F C 0.398 176.066 175.800 -0.221 0.000 1.055 315 F CA 0.269 58.006 58.000 -0.438 0.000 1.232 315 F CB 0.452 39.050 39.000 -0.671 0.000 1.044 315 F HN -0.327 nan 8.300 nan 0.000 0.560 316 K N 5.871 125.771 120.400 -0.834 0.000 2.646 316 K HA 0.466 4.930 4.320 0.240 0.000 0.210 316 K C -0.044 176.095 176.600 -0.769 0.000 1.020 316 K CA -0.207 55.746 56.287 -0.555 0.000 1.040 316 K CB 1.070 33.412 32.500 -0.264 0.000 1.253 316 K HN 0.920 nan 8.250 nan 0.000 0.532 317 G N 0.616 108.911 108.800 -0.841 0.000 2.677 317 G HA2 0.082 4.186 3.960 0.240 0.000 0.283 317 G HA3 0.082 4.186 3.960 0.240 0.000 0.283 317 G C -1.635 173.227 174.900 -0.062 0.000 1.221 317 G CA -0.406 44.416 45.100 -0.463 0.000 0.851 317 G HN 0.242 nan 8.290 nan 0.000 0.504 318 D N 1.015 121.454 120.400 0.064 0.000 2.347 318 D HA 0.445 5.229 4.640 0.240 0.000 0.235 318 D C -1.172 175.213 176.300 0.142 0.000 1.149 318 D CA -2.210 51.843 54.000 0.088 0.000 0.850 318 D CB 1.998 42.827 40.800 0.048 0.000 1.061 318 D HN -0.001 nan 8.370 nan 0.000 0.487 319 P HA -0.067 nan 4.420 nan 0.000 0.234 319 P C 0.141 177.224 177.300 -0.361 0.000 1.167 319 P CA 0.685 63.596 63.100 -0.315 0.000 0.763 319 P CB 0.288 31.704 31.700 -0.474 0.000 0.835 320 H N -1.135 117.929 119.070 -0.011 0.000 2.512 320 H HA 0.329 5.029 4.556 0.240 0.000 0.276 320 H C 0.273 175.601 175.328 -0.000 0.000 1.126 320 H CA -0.325 55.717 56.048 -0.011 0.000 1.060 320 H CB 0.411 30.174 29.762 0.001 0.000 1.646 320 H HN 0.106 nan 8.280 nan 0.000 0.571 321 R N 1.192 121.745 120.500 0.088 0.000 2.343 321 R HA 0.125 4.609 4.340 0.240 0.000 0.320 321 R C 0.898 177.218 176.300 0.033 0.000 0.956 321 R CA -0.531 55.605 56.100 0.060 0.000 0.836 321 R CB 1.063 31.397 30.300 0.056 0.000 1.151 321 R HN 0.043 nan 8.270 nan 0.000 0.450 322 L N 4.420 125.648 121.223 0.009 0.000 1.997 322 L HA -0.254 4.230 4.340 0.240 0.000 0.216 322 L C 2.070 178.913 176.870 -0.044 0.000 1.074 322 L CA 2.142 56.963 54.840 -0.031 0.000 0.763 322 L CB -0.313 41.713 42.059 -0.055 0.000 0.890 322 L HN 0.805 nan 8.230 nan 0.000 0.434 323 E N -1.337 118.847 120.200 -0.026 0.000 2.150 323 E HA -0.245 4.249 4.350 0.240 0.000 0.193 323 E C 1.706 178.336 176.600 0.051 0.000 0.985 323 E CA 1.535 57.927 56.400 -0.013 0.000 0.814 323 E CB -0.792 28.909 29.700 0.002 0.000 0.752 323 E HN 0.546 nan 8.360 nan 0.000 0.466 324 D N 1.247 121.694 120.400 0.078 0.000 2.116 324 D HA -0.147 4.637 4.640 0.240 0.000 0.193 324 D C 2.127 178.595 176.300 0.280 0.000 0.998 324 D CA 1.920 56.012 54.000 0.153 0.000 0.836 324 D CB 0.012 40.930 40.800 0.195 0.000 0.951 324 D HN 0.082 nan 8.370 nan 0.000 0.449 325 V N 0.154 120.173 119.914 0.175 0.000 2.323 325 V HA -0.221 4.044 4.120 0.240 0.000 0.244 325 V C 2.340 178.514 176.094 0.133 0.000 1.041 325 V CA 1.455 63.812 62.300 0.095 0.000 1.025 325 V CB -0.591 31.146 31.823 -0.143 0.000 0.656 325 V HN 0.197 nan 8.190 nan 0.000 0.451 326 Q N -0.198 119.625 119.800 0.038 0.000 2.045 326 Q HA -0.313 4.171 4.340 0.240 0.000 0.206 326 Q C 2.503 178.626 176.000 0.205 0.000 0.991 326 Q CA 2.286 58.096 55.803 0.011 0.000 0.851 326 Q CB -0.265 28.298 28.738 -0.293 0.000 0.911 326 Q HN 0.384 nan 8.270 nan 0.000 0.418 327 R N -0.165 120.447 120.500 0.185 0.000 2.092 327 R HA -0.170 4.314 4.340 0.240 0.000 0.231 327 R C 1.951 178.347 176.300 0.160 0.000 1.119 327 R CA 1.313 57.520 56.100 0.177 0.000 0.970 327 R CB -0.681 29.697 30.300 0.131 0.000 0.864 327 R HN 0.364 nan 8.270 nan 0.000 0.440 328 Y N 0.570 120.926 120.300 0.094 0.000 2.165 328 Y HA -0.199 4.495 4.550 0.240 0.000 0.286 328 Y C 1.518 177.435 175.900 0.030 0.000 1.155 328 Y CA 1.866 60.014 58.100 0.080 0.000 1.164 328 Y CB -0.150 38.460 38.460 0.250 0.000 0.978 328 Y HN 0.032 nan 8.280 nan 0.000 0.513 329 L N -1.439 119.809 121.223 0.042 0.000 1.994 329 L HA -0.212 4.272 4.340 0.240 0.000 0.208 329 L C 2.393 179.291 176.870 0.046 0.000 1.071 329 L CA 1.285 56.125 54.840 0.000 0.000 0.745 329 L CB -1.270 40.911 42.059 0.203 0.000 0.892 329 L HN 0.069 nan 8.230 nan 0.000 0.431 330 V N 0.068 120.009 119.914 0.044 0.000 2.278 330 V HA -0.396 3.869 4.120 0.240 0.000 0.251 330 V C 2.607 178.644 176.094 -0.096 0.000 1.062 330 V CA 2.315 64.550 62.300 -0.108 0.000 1.038 330 V CB -0.634 31.035 31.823 -0.256 0.000 0.646 330 V HN 0.522 nan 8.190 nan 0.000 0.447 331 Q N -1.115 118.613 119.800 -0.122 0.000 2.050 331 Q HA -0.231 4.253 4.340 0.240 0.000 0.202 331 Q C 2.369 178.246 176.000 -0.204 0.000 0.980 331 Q CA 2.583 58.300 55.803 -0.143 0.000 0.840 331 Q CB -0.321 28.332 28.738 -0.141 0.000 0.898 331 Q HN 0.733 nan 8.270 nan 0.000 0.424 332 C N -0.219 118.847 119.300 -0.390 0.000 2.401 332 C HA -0.160 4.444 4.460 0.240 0.000 0.276 332 C C 2.296 177.079 174.990 -0.345 0.000 1.233 332 C CA 0.750 59.492 59.018 -0.460 0.000 1.753 332 C CB -1.254 26.051 27.740 -0.725 0.000 2.029 332 C HN 0.541 nan 8.230 nan 0.000 0.478 333 F N 0.539 120.387 119.950 -0.169 0.000 2.206 333 F HA -0.091 4.580 4.527 0.240 0.000 0.298 333 F C 2.325 178.135 175.800 0.016 0.000 1.090 333 F CA 1.607 59.522 58.000 -0.141 0.000 1.323 333 F CB -0.530 38.198 39.000 -0.453 0.000 1.028 333 F HN 0.195 nan 8.300 nan 0.000 0.492 334 D N 0.566 121.028 120.400 0.103 0.000 2.116 334 D HA -0.184 4.600 4.640 0.240 0.000 0.193 334 D C 2.231 178.571 176.300 0.067 0.000 0.998 334 D CA 1.234 55.276 54.000 0.070 0.000 0.836 334 D CB -0.047 40.747 40.800 -0.011 0.000 0.951 334 D HN 0.052 nan 8.370 nan 0.000 0.449 335 R N 0.238 120.745 120.500 0.013 0.000 2.193 335 R HA -0.063 4.421 4.340 0.240 0.000 0.229 335 R C 1.805 178.120 176.300 0.025 0.000 1.110 335 R CA 0.588 56.687 56.100 -0.002 0.000 0.988 335 R CB -0.167 30.106 30.300 -0.045 0.000 0.871 335 R HN 0.207 nan 8.270 nan 0.000 0.458 336 K N 0.804 121.249 120.400 0.074 0.000 2.525 336 K HA 0.033 4.497 4.320 0.240 0.000 0.192 336 K C 0.512 177.138 176.600 0.044 0.000 1.029 336 K CA 0.297 56.632 56.287 0.080 0.000 1.029 336 K CB 0.069 32.666 32.500 0.163 0.000 0.814 336 K HN 0.113 nan 8.250 nan 0.000 0.503 337 R N 0.681 121.212 120.500 0.051 0.000 2.349 337 R HA 0.271 4.755 4.340 0.240 0.000 0.299 337 R C 1.268 177.562 176.300 -0.010 0.000 1.027 337 R CA -0.304 55.796 56.100 0.000 0.000 0.958 337 R CB 1.088 31.403 30.300 0.025 0.000 1.047 337 R HN -0.045 nan 8.270 nan 0.000 0.468 338 R N 1.007 121.490 120.500 -0.028 0.000 2.127 338 R HA -0.039 4.445 4.340 0.240 0.000 0.217 338 R C 0.445 176.732 176.300 -0.021 0.000 1.074 338 R CA 0.696 56.780 56.100 -0.026 0.000 0.991 338 R CB -0.007 30.271 30.300 -0.037 0.000 0.895 338 R HN 0.389 nan 8.270 nan 0.000 0.450 339 N N 1.625 120.314 118.700 -0.018 0.000 3.301 339 N HA 0.039 4.923 4.740 0.240 0.000 0.289 339 N C -0.436 175.069 175.510 -0.009 0.000 1.343 339 N CA -0.095 52.950 53.050 -0.008 0.000 1.136 339 N CB 0.186 38.678 38.487 0.008 0.000 1.402 339 N HN -0.029 nan 8.380 nan 0.000 0.516 340 R N 0.140 120.634 120.500 -0.011 0.000 3.385 340 R HA 0.051 4.535 4.340 0.240 0.000 0.236 340 R C 1.169 177.457 176.300 -0.020 0.000 1.663 340 R CA 0.119 56.210 56.100 -0.015 0.000 1.444 340 R CB -0.173 30.120 30.300 -0.010 0.000 1.218 340 R HN 0.459 nan 8.270 nan 0.000 0.575 341 S N -0.320 115.369 115.700 -0.018 0.000 2.444 341 S HA -0.017 4.597 4.470 0.240 0.000 0.223 341 S C 0.985 175.568 174.600 -0.029 0.000 1.054 341 S CA -0.027 58.164 58.200 -0.015 0.000 0.947 341 S CB 0.179 63.378 63.200 -0.000 0.000 0.850 341 S HN 0.204 nan 8.310 nan 0.000 0.527 342 K N 3.283 123.661 120.400 -0.038 0.000 2.298 342 K HA 0.368 4.832 4.320 0.240 0.000 0.280 342 K C -2.735 173.766 176.600 -0.165 0.000 1.032 342 K CA -1.913 54.327 56.287 -0.078 0.000 0.958 342 K CB 0.373 32.840 32.500 -0.055 0.000 0.978 342 K HN 0.153 nan 8.250 nan 0.000 0.472 343 P HA 0.017 nan 4.420 nan 0.000 0.274 343 P C -1.069 175.938 177.300 -0.487 0.000 1.237 343 P CA -0.645 62.292 63.100 -0.271 0.000 0.793 343 P CB 0.421 32.002 31.700 -0.198 0.000 0.977 344 L N 3.037 124.103 121.223 -0.263 0.000 2.363 344 L HA 0.301 4.785 4.340 0.240 0.000 0.286 344 L C -0.858 175.954 176.870 -0.097 0.000 1.106 344 L CA -0.312 54.422 54.840 -0.177 0.000 0.859 344 L CB -1.703 40.344 42.059 -0.019 0.000 1.223 344 L HN 0.128 nan 8.230 nan 0.000 0.446 345 F N 6.236 126.234 119.950 0.079 0.000 2.571 345 F HA 0.269 4.940 4.527 0.240 0.000 0.384 345 F C 1.001 176.838 175.800 0.061 0.000 1.058 345 F CA 0.224 58.236 58.000 0.020 0.000 1.200 345 F CB -0.088 38.929 39.000 0.028 0.000 1.077 345 F HN 0.624 nan 8.300 nan 0.000 0.558 346 H N 1.886 120.944 119.070 -0.022 0.000 3.046 346 H HA 0.508 5.207 4.556 0.240 0.000 0.361 346 H C -1.748 173.350 175.328 -0.384 0.000 1.235 346 H CA -1.046 54.944 56.048 -0.097 0.000 1.146 346 H CB 1.595 31.241 29.762 -0.193 0.000 1.859 346 H HN 0.666 nan 8.280 nan 0.000 0.548 347 H N 1.489 120.552 119.070 -0.010 0.000 2.961 347 H HA 0.242 4.942 4.556 0.240 0.000 0.371 347 H C -1.084 174.141 175.328 -0.172 0.000 1.190 347 H CA -0.651 55.318 56.048 -0.133 0.000 1.138 347 H CB 2.310 32.073 29.762 0.002 0.000 1.816 347 H HN 0.401 nan 8.280 nan 0.000 0.551 348 F N 2.328 122.393 119.950 0.192 0.000 2.335 348 F HA 0.171 4.841 4.527 0.239 0.000 0.365 348 F C 0.989 176.808 175.800 0.031 0.000 1.122 348 F CA -0.634 57.432 58.000 0.111 0.000 1.151 348 F CB 0.865 39.918 39.000 0.088 0.000 1.282 348 F HN 0.353 nan 8.300 nan 0.000 0.513 349 T N -1.025 113.606 114.554 0.129 0.000 2.944 349 T HA 0.568 5.062 4.350 0.240 0.000 0.284 349 T C -0.135 174.575 174.700 0.017 0.000 1.010 349 T CA -0.785 61.308 62.100 -0.012 0.000 1.025 349 T CB 1.868 70.611 68.868 -0.208 0.000 1.079 349 T HN 0.299 nan 8.240 nan 0.000 0.516 350 T N 1.406 115.947 114.554 -0.022 0.000 2.934 350 T HA 0.568 5.062 4.350 0.240 0.000 0.328 350 T C 1.143 175.812 174.700 -0.051 0.000 1.068 350 T CA -0.399 61.685 62.100 -0.026 0.000 1.018 350 T CB 0.846 69.694 68.868 -0.032 0.000 1.009 350 T HN 0.844 nan 8.240 nan 0.000 0.471 351 A N 3.031 125.832 122.820 -0.031 0.000 2.172 351 A HA 0.062 4.526 4.320 0.240 0.000 0.216 351 A C 1.931 179.464 177.584 -0.086 0.000 1.154 351 A CA 0.816 52.833 52.037 -0.034 0.000 0.701 351 A CB -0.763 18.269 19.000 0.054 0.000 0.789 351 A HN 0.933 nan 8.150 nan 0.000 0.465 352 I N -3.183 117.329 120.570 -0.097 0.000 2.876 352 I HA 0.075 4.389 4.170 0.240 0.000 0.264 352 I C 0.475 176.509 176.117 -0.139 0.000 1.204 352 I CA 0.363 61.581 61.300 -0.138 0.000 1.485 352 I CB -0.082 37.812 38.000 -0.176 0.000 1.103 352 I HN 0.072 nan 8.210 nan 0.000 0.446 353 D N 1.946 122.277 120.400 -0.115 0.000 2.380 353 D HA 0.118 4.902 4.640 0.240 0.000 0.230 353 D C 0.963 177.197 176.300 -0.110 0.000 1.154 353 D CA -0.071 53.867 54.000 -0.103 0.000 0.859 353 D CB 1.431 42.182 40.800 -0.082 0.000 1.045 353 D HN 0.047 nan 8.370 nan 0.000 0.495 354 T N 3.108 117.594 114.554 -0.115 0.000 2.788 354 T HA -0.134 4.360 4.350 0.240 0.000 0.268 354 T C 1.423 176.056 174.700 -0.112 0.000 1.044 354 T CA 0.922 62.942 62.100 -0.135 0.000 1.139 354 T CB 0.165 68.955 68.868 -0.129 0.000 0.867 354 T HN 0.414 nan 8.240 nan 0.000 0.454 355 E N 1.390 121.546 120.200 -0.073 0.000 2.028 355 E HA -0.096 4.398 4.350 0.240 0.000 0.191 355 E C 2.106 178.709 176.600 0.006 0.000 0.988 355 E CA 0.714 57.096 56.400 -0.029 0.000 0.799 355 E CB -0.861 28.829 29.700 -0.017 0.000 0.755 355 E HN 0.602 nan 8.360 nan 0.000 0.447 356 N N 0.329 119.010 118.700 -0.032 0.000 2.089 356 N HA -0.218 4.666 4.740 0.240 0.000 0.198 356 N C 1.712 177.223 175.510 0.001 0.000 1.017 356 N CA 1.502 54.531 53.050 -0.036 0.000 0.880 356 N CB 0.026 38.473 38.487 -0.067 0.000 1.042 356 N HN 0.018 nan 8.380 nan 0.000 0.446 357 I N 1.113 121.646 120.570 -0.061 0.000 2.286 357 I HA -0.161 4.153 4.170 0.240 0.000 0.245 357 I C 2.547 178.650 176.117 -0.023 0.000 1.104 357 I CA 0.973 62.212 61.300 -0.102 0.000 1.397 357 I CB -1.475 36.362 38.000 -0.271 0.000 1.072 357 I HN 0.290 nan 8.210 nan 0.000 0.417 358 R N 0.247 120.729 120.500 -0.030 0.000 2.091 358 R HA -0.228 4.256 4.340 0.240 0.000 0.238 358 R C 2.489 178.868 176.300 0.131 0.000 1.136 358 R CA 1.612 57.720 56.100 0.013 0.000 0.959 358 R CB -0.489 29.776 30.300 -0.058 0.000 0.856 358 R HN 0.204 nan 8.270 nan 0.000 0.437 359 F N 0.527 120.477 119.950 0.001 0.000 2.046 359 F HA -0.262 4.409 4.527 0.240 0.000 0.297 359 F C 2.291 178.126 175.800 0.059 0.000 1.123 359 F CA 1.700 59.719 58.000 0.031 0.000 1.199 359 F CB -0.367 38.639 39.000 0.009 0.000 0.972 359 F HN -0.205 nan 8.300 nan 0.000 0.474 360 V N -0.051 120.055 119.914 0.320 0.000 2.324 360 V HA -0.348 3.916 4.120 0.240 0.000 0.250 360 V C 2.109 178.230 176.094 0.046 0.000 1.060 360 V CA 2.215 64.575 62.300 0.100 0.000 1.042 360 V CB -0.864 30.893 31.823 -0.109 0.000 0.650 360 V HN 0.467 nan 8.190 nan 0.000 0.450 361 F N 0.376 120.335 119.950 0.013 0.000 2.186 361 F HA -0.150 4.522 4.527 0.242 0.000 0.299 361 F C 2.367 178.185 175.800 0.029 0.000 1.090 361 F CA 2.069 60.103 58.000 0.057 0.000 1.307 361 F CB -0.455 38.579 39.000 0.057 0.000 1.019 361 F HN 0.295 nan 8.300 nan 0.000 0.489 362 H N -0.000 119.030 119.070 -0.067 0.000 2.387 362 H HA -0.078 4.622 4.556 0.240 0.000 0.299 362 H C 2.154 177.354 175.328 -0.214 0.000 1.099 362 H CA 1.604 57.545 56.048 -0.178 0.000 1.315 362 H CB -0.359 29.314 29.762 -0.150 0.000 1.380 362 H HN 0.270 nan 8.280 nan 0.000 0.513 363 A N -0.327 122.408 122.820 -0.141 0.000 1.873 363 A HA -0.103 4.361 4.320 0.240 0.000 0.215 363 A C 2.692 180.176 177.584 -0.165 0.000 1.186 363 A CA 1.625 53.600 52.037 -0.104 0.000 0.616 363 A CB -0.918 18.166 19.000 0.140 0.000 0.823 363 A HN 0.306 nan 8.150 nan 0.000 0.442 364 V N 0.467 120.260 119.914 -0.200 0.000 2.392 364 V HA -0.289 3.975 4.120 0.240 0.000 0.249 364 V C 2.523 178.401 176.094 -0.361 0.000 1.059 364 V CA 2.375 64.546 62.300 -0.215 0.000 1.051 364 V CB -0.705 31.045 31.823 -0.121 0.000 0.658 364 V HN 0.652 nan 8.190 nan 0.000 0.455 365 K N -0.089 119.955 120.400 -0.594 0.000 2.063 365 K HA -0.252 4.213 4.320 0.240 0.000 0.208 365 K C 1.790 178.217 176.600 -0.288 0.000 1.048 365 K CA 2.134 58.132 56.287 -0.483 0.000 0.928 365 K CB -0.187 31.959 32.500 -0.591 0.000 0.713 365 K HN 0.498 nan 8.250 nan 0.000 0.442 366 D N -0.241 119.961 120.400 -0.330 0.000 2.077 366 D HA -0.124 4.661 4.640 0.240 0.000 0.193 366 D C 1.841 178.009 176.300 -0.220 0.000 0.989 366 D CA 1.735 55.584 54.000 -0.251 0.000 0.831 366 D CB -0.811 39.840 40.800 -0.248 0.000 0.979 366 D HN 0.166 nan 8.370 nan 0.000 0.449 367 T N 1.297 115.701 114.554 -0.250 0.000 2.594 367 T HA -0.230 4.264 4.350 0.240 0.000 0.266 367 T C 2.152 176.646 174.700 -0.342 0.000 1.070 367 T CA 1.305 63.189 62.100 -0.361 0.000 1.166 367 T CB -0.559 68.002 68.868 -0.511 0.000 0.862 367 T HN 0.137 nan 8.240 nan 0.000 0.436 368 I N 0.403 120.809 120.570 -0.273 0.000 2.099 368 I HA -0.165 4.149 4.170 0.240 0.000 0.239 368 I C 2.426 178.445 176.117 -0.163 0.000 1.066 368 I CA 1.428 62.606 61.300 -0.203 0.000 1.324 368 I CB -0.423 37.498 38.000 -0.131 0.000 1.037 368 I HN 0.194 nan 8.210 nan 0.000 0.401 369 L N -0.137 121.003 121.223 -0.138 0.000 2.083 369 L HA -0.186 4.298 4.340 0.240 0.000 0.209 369 L C 1.523 178.329 176.870 -0.107 0.000 1.083 369 L CA 0.994 55.766 54.840 -0.113 0.000 0.752 369 L CB -0.553 41.455 42.059 -0.085 0.000 0.899 369 L HN 0.363 nan 8.230 nan 0.000 0.433 370 Q N 0.000 119.730 119.800 -0.117 0.000 2.315 370 Q HA 0.000 4.484 4.340 0.240 0.000 0.214 370 Q CA 0.000 55.746 55.803 -0.094 0.000 1.022 370 Q CB 0.000 28.681 28.738 -0.094 0.000 1.108 370 Q HN 0.000 nan 8.270 nan 0.000 0.481