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 1fuj_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGHEAQPH SRPYMASLQM RXGSHFcGGT LIHPSFVLTA AHcLRDILVN DATA SEQUENCE VVLGAHNVRT QEPTQQHFSV AQVFLXNNYD AENKLNDILL IQLSSPANLS DATA SEQUENCE ASVATVQLPQ QDQPVPHGTQ cLAMGWGRVG AHDXPPAQVL QELNVTVVTF DATA SEQUENCE FXcXXXXXXX XRPHNIcTFV RKAGICFGDS GGPLIcDXXX XGIIQGIDSF DATA SEQUENCE VIWGATRLFP DFFTRVALYV DWIRSTLR 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 0.000 176.081 176.117 -0.060 0.000 1.063 16 I CA 0.000 61.259 61.300 -0.069 0.000 1.566 16 I CB 0.000 37.932 38.000 -0.113 0.000 1.214 17 V N 3.985 123.870 119.914 -0.048 0.000 2.539 17 V HA 0.655 4.776 4.120 0.001 0.000 0.292 17 V C 1.258 177.331 176.094 -0.034 0.000 1.045 17 V CA 0.644 62.927 62.300 -0.028 0.000 0.945 17 V CB 1.462 33.283 31.823 -0.003 0.000 0.993 17 V HN 1.135 nan 8.190 nan 0.000 0.464 18 G N 3.387 112.177 108.800 -0.017 0.000 2.187 18 G HA2 -0.185 3.776 3.960 0.001 0.000 0.261 18 G HA3 -0.185 3.776 3.960 0.001 0.000 0.261 18 G C 0.547 175.427 174.900 -0.033 0.000 1.000 18 G CA 0.387 45.479 45.100 -0.013 0.000 0.718 18 G HN 1.309 nan 8.290 nan 0.000 0.519 19 G N -0.783 107.973 108.800 -0.074 0.000 2.531 19 G HA2 0.713 4.674 3.960 0.001 0.000 0.281 19 G HA3 0.713 4.674 3.960 0.001 0.000 0.281 19 G C -0.136 174.699 174.900 -0.109 0.000 1.382 19 G CA -0.144 44.854 45.100 -0.169 0.000 1.045 19 G HN 1.125 nan 8.290 nan 0.000 0.533 20 H N -1.780 117.265 119.070 -0.042 0.000 2.928 20 H HA 0.472 5.029 4.556 0.001 0.000 0.371 20 H C -0.957 174.344 175.328 -0.046 0.000 1.186 20 H CA -0.729 55.298 56.048 -0.034 0.000 1.134 20 H CB 1.795 31.543 29.762 -0.024 0.000 1.824 20 H HN 0.546 nan 8.280 nan 0.000 0.554 21 E N 1.638 121.923 120.200 0.140 0.000 2.376 21 E HA 0.363 4.714 4.350 0.001 0.000 0.266 21 E C -0.237 176.465 176.600 0.170 0.000 1.009 21 E CA -0.451 56.000 56.400 0.085 0.000 0.902 21 E CB 0.671 30.424 29.700 0.088 0.000 0.972 21 E HN 0.653 nan 8.360 nan 0.000 0.439 22 A N 4.228 127.116 122.820 0.115 0.000 2.346 22 A HA 0.065 4.386 4.320 0.001 0.000 0.252 22 A C 0.092 177.728 177.584 0.087 0.000 1.089 22 A CA -0.260 51.837 52.037 0.101 0.000 0.797 22 A CB 0.500 19.502 19.000 0.004 0.000 1.047 22 A HN 0.826 nan 8.150 nan 0.000 0.494 23 Q N 0.420 120.211 119.800 -0.016 0.000 2.286 23 Q HA 0.294 4.634 4.340 0.001 0.000 0.257 23 Q C -2.361 173.472 176.000 -0.278 0.000 0.941 23 Q CA -1.828 53.912 55.803 -0.106 0.000 0.912 23 Q CB 0.490 29.189 28.738 -0.066 0.000 1.192 23 Q HN 0.379 nan 8.270 nan 0.000 0.410 24 P HA -0.141 nan 4.420 nan 0.000 0.256 24 P C -1.255 175.801 177.300 -0.408 0.000 1.173 24 P CA 0.985 63.540 63.100 -0.909 0.000 0.768 24 P CB 0.210 31.503 31.700 -0.677 0.000 0.758 25 H N 0.427 119.399 119.070 -0.164 0.000 2.992 25 H HA -0.137 4.420 4.556 0.001 0.000 0.266 25 H C 0.962 176.230 175.328 -0.099 0.000 1.200 25 H CA 1.042 57.039 56.048 -0.085 0.000 1.135 25 H CB -2.149 27.582 29.762 -0.052 0.000 1.282 25 H HN 0.544 nan 8.280 nan 0.000 0.351 26 S N 0.004 115.654 115.700 -0.082 0.000 2.496 26 S HA 0.041 4.512 4.470 0.001 0.000 0.224 26 S C 1.200 175.721 174.600 -0.132 0.000 0.996 26 S CA 0.135 58.294 58.200 -0.068 0.000 0.927 26 S CB 0.390 63.558 63.200 -0.053 0.000 0.774 26 S HN 0.233 nan 8.310 nan 0.000 0.524 27 R N 1.764 122.109 120.500 -0.259 0.000 2.983 27 R HA 0.317 4.658 4.340 0.001 0.000 0.300 27 R C -2.437 173.411 176.300 -0.754 0.000 1.367 27 R CA -2.006 53.708 56.100 -0.645 0.000 1.564 27 R CB 0.001 30.008 30.300 -0.488 0.000 1.314 27 R HN 0.327 nan 8.270 nan 0.000 0.622 28 P HA -0.131 nan 4.420 nan 0.000 0.236 28 P C 0.310 177.535 177.300 -0.125 0.000 1.172 28 P CA 0.922 63.915 63.100 -0.178 0.000 0.759 28 P CB -0.024 31.659 31.700 -0.028 0.000 0.843 29 Y N -4.270 116.074 120.300 0.073 0.000 2.462 29 Y HA 0.427 4.977 4.550 0.001 0.000 0.261 29 Y C 1.089 177.040 175.900 0.084 0.000 1.146 29 Y CA -1.187 56.954 58.100 0.068 0.000 1.283 29 Y CB -0.970 37.519 38.460 0.047 0.000 1.090 29 Y HN -0.268 nan 8.280 nan 0.000 0.526 30 M N 2.653 122.258 119.600 0.009 0.000 2.356 30 M HA 0.354 4.834 4.480 0.001 0.000 0.348 30 M C -0.063 176.382 176.300 0.240 0.000 1.595 30 M CA -0.897 54.476 55.300 0.122 0.000 1.095 30 M CB -0.511 32.058 32.600 -0.053 0.000 1.963 30 M HN 0.425 nan 8.290 nan 0.000 0.459 31 A N 3.621 126.596 122.820 0.258 0.000 2.340 31 A HA 0.710 5.031 4.320 0.001 0.000 0.331 31 A C -0.312 177.435 177.584 0.271 0.000 1.140 31 A CA -0.645 51.523 52.037 0.218 0.000 0.801 31 A CB 1.155 20.237 19.000 0.136 0.000 1.234 31 A HN 0.697 nan 8.150 nan 0.000 0.469 32 S N 1.643 117.414 115.700 0.118 0.000 2.530 32 S HA 0.542 5.013 4.470 0.001 0.000 0.322 32 S C -1.019 173.525 174.600 -0.094 0.000 1.085 32 S CA -0.507 57.725 58.200 0.053 0.000 1.096 32 S CB -0.091 62.914 63.200 -0.325 0.000 0.988 32 S HN 0.525 nan 8.310 nan 0.000 0.466 33 L N 5.317 126.392 121.223 -0.246 0.000 2.315 33 L HA 0.460 4.801 4.340 0.001 0.000 0.283 33 L C 0.527 177.009 176.870 -0.647 0.000 1.089 33 L CA 0.749 55.280 54.840 -0.514 0.000 0.833 33 L CB 0.924 42.508 42.059 -0.791 0.000 1.170 33 L HN 0.740 nan 8.230 nan 0.000 0.442 34 Q N 2.417 122.067 119.800 -0.250 0.000 2.495 34 Q HA 0.586 4.926 4.340 0.001 0.000 0.283 34 Q C -0.859 175.261 176.000 0.199 0.000 1.097 34 Q CA -1.023 54.763 55.803 -0.028 0.000 0.836 34 Q CB 2.486 31.189 28.738 -0.058 0.000 1.426 34 Q HN 0.436 nan 8.270 nan 0.000 0.459 35 M N 1.710 121.436 119.600 0.210 0.000 2.108 35 M HA 0.303 4.784 4.480 0.001 0.000 0.354 35 M C 0.081 176.434 176.300 0.088 0.000 1.229 35 M CA -0.229 55.166 55.300 0.158 0.000 1.081 35 M CB 0.727 33.385 32.600 0.096 0.000 1.606 35 M HN 0.428 nan 8.290 nan 0.000 0.467 39 S N 0.825 116.536 115.700 0.019 0.000 3.456 39 S HA 0.182 4.653 4.470 0.001 0.000 0.229 39 S C 0.453 175.122 174.600 0.115 0.000 1.416 39 S CA -0.565 57.679 58.200 0.072 0.000 1.197 39 S CB -0.724 62.525 63.200 0.081 0.000 1.201 39 S HN 0.463 nan 8.310 nan 0.000 0.479 40 H N 1.564 120.613 119.070 -0.034 0.000 2.929 40 H HA 0.108 4.664 4.556 0.001 0.000 0.317 40 H C 0.258 175.637 175.328 0.086 0.000 1.031 40 H CA 0.414 56.408 56.048 -0.091 0.000 1.466 40 H CB 0.220 29.866 29.762 -0.192 0.000 1.482 40 H HN 0.672 nan 8.280 nan 0.000 0.561 41 F N 2.095 121.721 119.950 -0.540 0.000 2.699 41 F HA 0.355 4.882 4.527 0.001 0.000 0.295 41 F C -0.063 175.465 175.800 -0.454 0.000 1.052 41 F CA -0.621 57.162 58.000 -0.362 0.000 1.239 41 F CB 0.204 39.102 39.000 -0.170 0.000 1.018 41 F HN 0.269 nan 8.300 nan 0.000 0.627 42 c N 1.005 118.978 118.600 -1.045 0.000 3.080 42 c HA 0.849 5.420 4.570 0.001 0.000 0.307 42 c C 0.652 174.584 174.090 -0.264 0.000 1.311 42 c CA -0.465 55.533 56.329 -0.553 0.000 1.533 42 c CB 1.197 43.454 42.510 -0.421 0.000 1.970 42 c HN 0.679 nan 8.230 nan 0.000 0.467 43 G N -0.046 108.807 108.800 0.088 0.000 2.491 43 G HA2 0.786 4.747 3.960 0.001 0.000 0.327 43 G HA3 0.786 4.747 3.960 0.001 0.000 0.327 43 G C -0.445 174.524 174.900 0.115 0.000 1.189 43 G CA 0.093 45.350 45.100 0.263 0.000 0.956 43 G HN 1.297 nan 8.290 nan 0.000 0.491 44 G N -1.825 107.068 108.800 0.153 0.000 2.608 44 G HA2 0.563 4.524 3.960 0.001 0.000 0.291 44 G HA3 0.563 4.524 3.960 0.001 0.000 0.291 44 G C -1.444 173.546 174.900 0.150 0.000 1.425 44 G CA -0.356 44.810 45.100 0.110 0.000 0.787 44 G HN 0.676 nan 8.290 nan 0.000 0.484 45 T N 0.575 115.210 114.554 0.136 0.000 2.879 45 T HA 0.418 4.769 4.350 0.001 0.000 0.290 45 T C -0.849 173.937 174.700 0.143 0.000 0.993 45 T CA -0.364 61.835 62.100 0.164 0.000 0.975 45 T CB 1.589 70.535 68.868 0.130 0.000 0.981 45 T HN 0.521 nan 8.240 nan 0.000 0.439 46 L N 5.670 126.998 121.223 0.175 0.000 2.433 46 L HA 0.423 4.764 4.340 0.001 0.000 0.275 46 L C 0.593 177.535 176.870 0.121 0.000 1.128 46 L CA 0.304 55.227 54.840 0.137 0.000 0.875 46 L CB -0.137 42.001 42.059 0.132 0.000 1.171 46 L HN 0.758 nan 8.230 nan 0.000 0.463 47 I N 1.187 121.826 120.570 0.115 0.000 4.327 47 I HA 0.397 4.568 4.170 0.001 0.000 0.331 47 I C 0.026 176.225 176.117 0.136 0.000 1.348 47 I CA -0.152 61.198 61.300 0.083 0.000 1.152 47 I CB 0.069 38.096 38.000 0.044 0.000 1.151 47 I HN 0.529 nan 8.210 nan 0.000 0.410 48 H N 0.987 120.092 119.070 0.057 0.000 3.079 48 H HA 0.312 4.869 4.556 0.001 0.000 0.356 48 H C -2.706 172.655 175.328 0.055 0.000 1.221 48 H CA -1.215 54.876 56.048 0.071 0.000 1.185 48 H CB 2.703 32.546 29.762 0.136 0.000 1.882 48 H HN -0.323 nan 8.280 nan 0.000 0.543 49 P HA -0.072 nan 4.420 nan 0.000 0.218 49 P C 0.305 177.630 177.300 0.042 0.000 1.146 49 P CA 1.363 64.491 63.100 0.047 0.000 0.813 49 P CB 0.357 32.042 31.700 -0.025 0.000 0.778 50 S N -2.106 113.717 115.700 0.204 0.000 2.651 50 S HA 0.356 4.827 4.470 0.001 0.000 0.246 50 S C -0.263 174.114 174.600 -0.372 0.000 1.039 50 S CA -0.233 57.890 58.200 -0.128 0.000 1.013 50 S CB -0.300 62.800 63.200 -0.167 0.000 0.861 50 S HN -0.041 nan 8.310 nan 0.000 0.485 51 F N 0.478 120.403 119.950 -0.042 0.000 2.604 51 F HA 0.457 4.984 4.527 0.001 0.000 0.316 51 F C -0.585 175.195 175.800 -0.033 0.000 1.136 51 F CA -0.812 57.148 58.000 -0.067 0.000 0.989 51 F CB 1.547 40.465 39.000 -0.136 0.000 1.258 51 F HN -0.182 nan 8.300 nan 0.000 0.451 52 V N 4.612 124.639 119.914 0.187 0.000 2.513 52 V HA 0.515 4.635 4.120 0.001 0.000 0.299 52 V C -0.970 175.213 176.094 0.147 0.000 1.035 52 V CA -0.776 61.599 62.300 0.125 0.000 0.889 52 V CB 2.073 33.932 31.823 0.060 0.000 0.988 52 V HN 0.532 nan 8.190 nan 0.000 0.440 53 L N 4.751 126.043 121.223 0.115 0.000 2.309 53 L HA 0.828 5.169 4.340 0.001 0.000 0.282 53 L C 0.043 176.966 176.870 0.090 0.000 1.036 53 L CA 1.071 55.971 54.840 0.101 0.000 0.806 53 L CB 1.733 43.840 42.059 0.081 0.000 1.220 53 L HN 0.853 nan 8.230 nan 0.000 0.429 54 T N 2.532 117.132 114.554 0.077 0.000 2.637 54 T HA 0.788 5.138 4.350 0.001 0.000 0.303 54 T C -1.520 173.192 174.700 0.019 0.000 1.288 54 T CA 0.002 62.129 62.100 0.044 0.000 1.040 54 T CB 1.001 69.874 68.868 0.010 0.000 1.644 54 T HN 0.806 nan 8.240 nan 0.000 0.480 55 A N 0.450 123.250 122.820 -0.033 0.000 2.309 55 A HA 0.735 5.056 4.320 0.001 0.000 0.298 55 A C 1.354 178.823 177.584 -0.191 0.000 1.165 55 A CA 0.251 52.252 52.037 -0.059 0.000 0.821 55 A CB 0.509 19.511 19.000 0.004 0.000 1.102 55 A HN 1.149 nan 8.150 nan 0.000 0.500 56 A N 1.178 123.824 122.820 -0.290 0.000 2.070 56 A HA -0.148 4.173 4.320 0.001 0.000 0.220 56 A C 1.695 178.995 177.584 -0.472 0.000 1.159 56 A CA 1.722 53.477 52.037 -0.470 0.000 0.656 56 A CB -0.852 17.618 19.000 -0.882 0.000 0.800 56 A HN 1.076 nan 8.150 nan 0.000 0.453 57 H N -2.466 116.355 119.070 -0.414 0.000 2.556 57 H HA 0.042 4.599 4.556 0.001 0.000 0.268 57 H C 1.420 176.744 175.328 -0.007 0.000 0.996 57 H CA 1.096 57.050 56.048 -0.157 0.000 1.157 57 H CB -0.534 29.224 29.762 -0.007 0.000 1.355 57 H HN 0.387 nan 8.280 nan 0.000 0.597 58 c N 0.644 118.998 118.600 -0.410 0.000 2.563 58 c HA 0.158 4.729 4.570 0.001 0.000 0.268 58 c C 1.641 175.779 174.090 0.081 0.000 1.365 58 c CA -0.039 56.189 56.329 -0.169 0.000 1.754 58 c CB -0.563 41.859 42.510 -0.148 0.000 1.932 58 c HN 0.391 nan 8.230 nan 0.000 0.536 59 L N 0.025 121.247 121.223 -0.002 0.000 3.110 59 L HA 0.284 4.625 4.340 0.001 0.000 0.266 59 L C 1.894 178.761 176.870 -0.005 0.000 1.257 59 L CA 0.351 55.204 54.840 0.023 0.000 1.038 59 L CB -0.645 41.430 42.059 0.026 0.000 1.395 59 L HN 0.095 nan 8.230 nan 0.000 0.566 60 R N 1.084 121.584 120.500 0.000 0.000 2.070 60 R HA -0.055 4.286 4.340 0.001 0.000 0.227 60 R C 0.363 176.659 176.300 -0.006 0.000 1.147 60 R CA 1.887 58.006 56.100 0.032 0.000 0.924 60 R CB -0.232 30.115 30.300 0.080 0.000 0.827 60 R HN 0.478 nan 8.270 nan 0.000 0.431 61 D N -0.300 120.076 120.400 -0.040 0.000 2.538 61 D HA 0.202 4.842 4.640 0.001 0.000 0.234 61 D C -0.070 176.155 176.300 -0.125 0.000 1.191 61 D CA 0.041 53.997 54.000 -0.074 0.000 0.828 61 D CB 0.036 40.791 40.800 -0.075 0.000 0.981 61 D HN 0.060 nan 8.370 nan 0.000 0.490 62 I N -1.541 118.957 120.570 -0.119 0.000 3.466 62 I HA 0.341 4.512 4.170 0.001 0.000 0.311 62 I C 0.378 176.460 176.117 -0.059 0.000 1.155 62 I CA -1.201 60.016 61.300 -0.138 0.000 0.959 62 I CB 1.375 39.210 38.000 -0.275 0.000 1.332 62 I HN -0.161 nan 8.210 nan 0.000 0.483 63 L N -0.058 121.180 121.223 0.024 0.000 4.586 63 L HA -0.134 4.207 4.340 0.001 0.000 0.401 63 L C -0.542 176.369 176.870 0.068 0.000 0.854 63 L CA 0.026 54.884 54.840 0.030 0.000 1.918 63 L CB -1.122 40.939 42.059 0.004 0.000 1.631 63 L HN 0.314 nan 8.230 nan 0.000 0.579 64 V N 0.883 120.849 119.914 0.087 0.000 2.488 64 V HA 0.197 4.318 4.120 0.001 0.000 0.277 64 V C 0.609 176.761 176.094 0.097 0.000 1.046 64 V CA 0.199 62.579 62.300 0.133 0.000 0.986 64 V CB 1.419 33.325 31.823 0.139 0.000 0.989 64 V HN 0.307 nan 8.190 nan 0.000 0.475 65 N N 3.960 122.715 118.700 0.091 0.000 2.479 65 N HA 0.353 5.094 4.740 0.001 0.000 0.261 65 N C -1.119 174.400 175.510 0.014 0.000 0.979 65 N CA -0.518 52.570 53.050 0.064 0.000 0.930 65 N CB 1.796 40.320 38.487 0.061 0.000 1.172 65 N HN 0.442 nan 8.380 nan 0.000 0.499 66 V N 3.883 123.834 119.914 0.063 0.000 2.389 66 V HA 0.185 4.306 4.120 0.001 0.000 0.264 66 V C 0.303 176.440 176.094 0.071 0.000 1.049 66 V CA -0.500 61.836 62.300 0.060 0.000 0.932 66 V CB 0.938 32.832 31.823 0.118 0.000 1.011 66 V HN 0.338 nan 8.190 nan 0.000 0.475 67 V N 7.512 127.375 119.914 -0.084 0.000 2.350 67 V HA 0.435 4.556 4.120 0.001 0.000 0.276 67 V C 0.040 176.125 176.094 -0.015 0.000 1.028 67 V CA -0.292 61.882 62.300 -0.211 0.000 0.860 67 V CB 1.282 32.836 31.823 -0.449 0.000 0.990 67 V HN 0.646 nan 8.190 nan 0.000 0.453 68 L N 3.695 125.001 121.223 0.139 0.000 2.334 68 L HA 0.828 5.168 4.340 0.001 0.000 0.272 68 L C 1.209 178.187 176.870 0.180 0.000 1.020 68 L CA -0.109 54.843 54.840 0.188 0.000 0.812 68 L CB 1.503 43.715 42.059 0.255 0.000 1.264 68 L HN 0.803 nan 8.230 nan 0.000 0.439 69 G N 0.867 109.785 108.800 0.197 0.000 2.141 69 G HA2 -0.149 3.812 3.960 0.001 0.000 0.231 69 G HA3 -0.149 3.812 3.960 0.001 0.000 0.231 69 G C 0.084 175.182 174.900 0.329 0.000 0.984 69 G CA -0.038 45.201 45.100 0.233 0.000 0.660 69 G HN 0.931 nan 8.290 nan 0.000 0.525 70 A N -1.135 121.848 122.820 0.272 0.000 2.264 70 A HA 0.877 5.198 4.320 0.001 0.000 0.304 70 A C 0.512 178.300 177.584 0.341 0.000 1.100 70 A CA 0.880 53.077 52.037 0.266 0.000 0.839 70 A CB 1.164 20.174 19.000 0.017 0.000 1.121 70 A HN 0.981 nan 8.150 nan 0.000 0.496 71 H N -0.136 119.020 119.070 0.143 0.000 1.985 71 H HA 0.212 4.768 4.556 0.001 0.000 0.159 71 H C 0.024 175.526 175.328 0.290 0.000 1.010 71 H CA 0.420 56.532 56.048 0.108 0.000 1.075 71 H CB 0.229 29.896 29.762 -0.159 0.000 0.963 71 H HN 0.553 nan 8.280 nan 0.000 0.330 72 N N 2.015 120.804 118.700 0.148 0.000 2.482 72 N HA 0.058 4.799 4.740 0.001 0.000 0.242 72 N C 1.060 176.522 175.510 -0.081 0.000 1.100 72 N CA 0.465 53.530 53.050 0.024 0.000 0.946 72 N CB 1.080 39.598 38.487 0.052 0.000 1.227 72 N HN 0.374 nan 8.380 nan 0.000 0.508 73 V N 1.717 121.438 119.914 -0.322 0.000 3.305 73 V HA 0.122 4.243 4.120 0.001 0.000 0.269 73 V C 1.501 177.441 176.094 -0.257 0.000 1.157 73 V CA 0.842 62.849 62.300 -0.488 0.000 1.157 73 V CB -0.387 30.850 31.823 -0.977 0.000 0.772 73 V HN 0.435 nan 8.190 nan 0.000 0.498 74 R N 0.912 121.320 120.500 -0.154 0.000 2.752 74 R HA 0.361 4.702 4.340 0.001 0.000 0.279 74 R C -0.481 175.798 176.300 -0.035 0.000 1.212 74 R CA 0.266 56.320 56.100 -0.077 0.000 1.169 74 R CB -0.090 30.181 30.300 -0.048 0.000 1.286 74 R HN 0.645 nan 8.270 nan 0.000 0.564 75 T N -0.531 114.005 114.554 -0.030 0.000 2.840 75 T HA 0.183 4.534 4.350 0.001 0.000 0.317 75 T C -1.140 173.572 174.700 0.021 0.000 1.401 75 T CA -0.735 61.367 62.100 0.004 0.000 1.028 75 T CB 2.150 71.030 68.868 0.020 0.000 1.317 75 T HN 0.045 nan 8.240 nan 0.000 0.495 76 Q N 1.439 121.258 119.800 0.032 0.000 2.503 76 Q HA 0.338 4.678 4.340 0.001 0.000 0.227 76 Q C -0.445 175.584 176.000 0.049 0.000 1.109 76 Q CA -0.243 55.590 55.803 0.051 0.000 0.922 76 Q CB 0.680 29.429 28.738 0.018 0.000 1.249 76 Q HN 0.439 nan 8.270 nan 0.000 0.530 77 E N 2.741 122.988 120.200 0.078 0.000 2.331 77 E HA 0.052 4.403 4.350 0.001 0.000 0.272 77 E C -1.643 174.997 176.600 0.067 0.000 1.036 77 E CA -1.953 54.498 56.400 0.085 0.000 0.864 77 E CB 0.798 30.582 29.700 0.140 0.000 1.035 77 E HN 0.294 nan 8.360 nan 0.000 0.408 78 P HA -0.169 nan 4.420 nan 0.000 0.220 78 P C 1.272 178.579 177.300 0.011 0.000 1.148 78 P CA 1.269 64.376 63.100 0.012 0.000 0.803 78 P CB 0.044 31.743 31.700 -0.001 0.000 0.782 79 T N -3.813 110.751 114.554 0.016 0.000 2.962 79 T HA -0.111 4.240 4.350 0.001 0.000 0.270 79 T C 0.910 175.653 174.700 0.071 0.000 1.088 79 T CA 0.483 62.578 62.100 -0.009 0.000 1.127 79 T CB -0.902 67.901 68.868 -0.110 0.000 0.883 79 T HN 0.251 nan 8.240 nan 0.000 0.493 80 Q N 0.922 120.792 119.800 0.117 0.000 2.454 80 Q HA 0.463 4.804 4.340 0.001 0.000 0.247 80 Q C -0.456 175.647 176.000 0.173 0.000 1.028 80 Q CA -0.036 55.869 55.803 0.170 0.000 0.910 80 Q CB 0.512 29.384 28.738 0.224 0.000 1.276 80 Q HN 0.427 nan 8.270 nan 0.000 0.489 81 Q N 0.413 120.356 119.800 0.238 0.000 2.284 81 Q HA 0.301 4.641 4.340 0.001 0.000 0.269 81 Q C -1.630 174.444 176.000 0.122 0.000 1.026 81 Q CA -0.288 55.587 55.803 0.120 0.000 0.831 81 Q CB 1.842 30.699 28.738 0.198 0.000 1.322 81 Q HN 0.642 nan 8.270 nan 0.000 0.419 82 H N 2.244 121.024 119.070 -0.483 0.000 2.569 82 H HA 0.591 5.148 4.556 0.001 0.000 0.357 82 H C -1.076 173.796 175.328 -0.760 0.000 1.153 82 H CA -0.668 55.165 56.048 -0.358 0.000 1.193 82 H CB 1.408 31.059 29.762 -0.185 0.000 1.602 82 H HN 0.397 nan 8.280 nan 0.000 0.523 83 F N 0.084 120.098 119.950 0.107 0.000 2.643 83 F HA 0.300 4.827 4.527 0.001 0.000 0.314 83 F C 0.251 176.072 175.800 0.035 0.000 1.096 83 F CA -0.882 57.150 58.000 0.053 0.000 0.953 83 F CB 1.955 40.969 39.000 0.025 0.000 1.345 83 F HN 0.487 nan 8.300 nan 0.000 0.468 84 S N -0.184 115.639 115.700 0.204 0.000 2.767 84 S HA 0.849 5.320 4.470 0.001 0.000 0.300 84 S C -1.052 173.612 174.600 0.107 0.000 1.123 84 S CA -0.791 57.480 58.200 0.120 0.000 0.992 84 S CB 1.634 64.876 63.200 0.070 0.000 1.138 84 S HN 0.388 nan 8.310 nan 0.000 0.550 85 V N 1.597 121.548 119.914 0.062 0.000 2.465 85 V HA 0.591 4.712 4.120 0.001 0.000 0.279 85 V C 1.135 177.232 176.094 0.006 0.000 1.045 85 V CA 0.024 62.343 62.300 0.031 0.000 0.938 85 V CB 0.640 32.480 31.823 0.029 0.000 0.986 85 V HN 1.145 nan 8.190 nan 0.000 0.467 86 A N 3.982 126.789 122.820 -0.022 0.000 1.901 86 A HA 0.254 4.574 4.320 0.001 0.000 0.210 86 A C 0.793 178.344 177.584 -0.055 0.000 1.208 86 A CA 0.639 52.656 52.037 -0.034 0.000 0.644 86 A CB 0.197 19.164 19.000 -0.054 0.000 0.863 86 A HN 0.737 nan 8.150 nan 0.000 0.454 87 Q N -1.651 118.102 119.800 -0.078 0.000 2.522 87 Q HA 0.507 4.847 4.340 0.001 0.000 0.285 87 Q C -1.705 174.178 176.000 -0.196 0.000 0.982 87 Q CA -0.485 55.207 55.803 -0.186 0.000 0.805 87 Q CB 2.589 31.180 28.738 -0.244 0.000 1.457 87 Q HN 0.555 nan 8.270 nan 0.000 0.394 88 V N -1.163 118.557 119.914 -0.324 0.000 2.823 88 V HA 0.816 4.937 4.120 0.001 0.000 0.312 88 V C -1.412 174.448 176.094 -0.390 0.000 1.072 88 V CA -0.562 61.643 62.300 -0.159 0.000 0.937 88 V CB 1.548 33.349 31.823 -0.037 0.000 1.013 88 V HN 0.629 nan 8.190 nan 0.000 0.430 89 F N 3.873 123.934 119.950 0.185 0.000 2.540 89 F HA 0.853 5.380 4.527 0.001 0.000 0.317 89 F C -0.039 175.999 175.800 0.397 0.000 1.104 89 F CA -0.708 57.458 58.000 0.276 0.000 0.913 89 F CB 2.026 41.161 39.000 0.225 0.000 1.170 89 F HN 0.456 nan 8.300 nan 0.000 0.450 93 N N 1.693 120.345 118.700 -0.079 0.000 2.727 93 N HA -0.280 4.460 4.740 0.001 0.000 0.249 93 N C -0.972 174.568 175.510 0.050 0.000 1.048 93 N CA 0.425 53.470 53.050 -0.009 0.000 0.714 93 N CB -0.658 37.821 38.487 -0.013 0.000 0.959 93 N HN 0.478 nan 8.380 nan 0.000 0.544 94 Y N 1.736 122.001 120.300 -0.058 0.000 2.632 94 Y HA 0.141 4.692 4.550 0.002 0.000 0.329 94 Y C 0.098 175.982 175.900 -0.027 0.000 1.174 94 Y CA -0.305 57.776 58.100 -0.032 0.000 1.469 94 Y CB 0.500 38.948 38.460 -0.021 0.000 1.242 94 Y HN 0.088 nan 8.280 nan 0.000 0.540 95 D N 5.209 125.316 120.400 -0.488 0.000 2.460 95 D HA 0.399 5.040 4.640 0.001 0.000 0.232 95 D C 0.401 176.226 176.300 -0.792 0.000 1.079 95 D CA 0.106 53.796 54.000 -0.517 0.000 0.864 95 D CB 1.055 41.697 40.800 -0.263 0.000 1.048 95 D HN 0.707 nan 8.370 nan 0.000 0.523 96 A N 3.661 125.926 122.820 -0.924 0.000 2.066 96 A HA -0.113 4.208 4.320 0.001 0.000 0.218 96 A C 1.677 179.054 177.584 -0.344 0.000 1.157 96 A CA 1.105 52.748 52.037 -0.657 0.000 0.670 96 A CB -0.278 18.499 19.000 -0.370 0.000 0.804 96 A HN 0.693 nan 8.150 nan 0.000 0.453 97 E N -0.831 119.193 120.200 -0.294 0.000 2.170 97 E HA -0.052 4.299 4.350 0.001 0.000 0.191 97 E C 1.031 177.486 176.600 -0.241 0.000 0.981 97 E CA 0.828 57.095 56.400 -0.223 0.000 0.830 97 E CB -0.231 29.368 29.700 -0.167 0.000 0.775 97 E HN 0.409 nan 8.360 nan 0.000 0.470 98 N N 0.911 119.456 118.700 -0.259 0.000 2.325 98 N HA 0.040 4.781 4.740 0.001 0.000 0.182 98 N C -0.491 174.836 175.510 -0.304 0.000 1.088 98 N CA 0.310 53.207 53.050 -0.255 0.000 0.879 98 N CB 0.418 38.776 38.487 -0.216 0.000 0.983 98 N HN 0.130 nan 8.380 nan 0.000 0.471 99 K N 0.503 120.714 120.400 -0.316 0.000 3.162 99 K HA -0.158 4.163 4.320 0.001 0.000 0.268 99 K C -0.726 175.854 176.600 -0.034 0.000 1.062 99 K CA 0.475 56.612 56.287 -0.250 0.000 0.769 99 K CB -2.028 30.109 32.500 -0.606 0.000 1.274 99 K HN 0.233 nan 8.250 nan 0.000 0.478 100 L N 0.082 121.269 121.223 -0.060 0.000 2.331 100 L HA 0.306 4.646 4.340 0.001 0.000 0.275 100 L C 0.778 177.844 176.870 0.326 0.000 1.022 100 L CA -0.679 54.177 54.840 0.026 0.000 0.812 100 L CB 1.308 43.203 42.059 -0.273 0.000 1.257 100 L HN 0.289 nan 8.230 nan 0.000 0.435 101 N N 0.454 119.507 118.700 0.589 0.000 2.740 101 N HA -0.199 4.542 4.740 0.001 0.000 0.248 101 N C -0.586 175.052 175.510 0.214 0.000 1.062 101 N CA 0.300 53.541 53.050 0.317 0.000 0.704 101 N CB -0.828 37.793 38.487 0.223 0.000 0.968 101 N HN 0.630 nan 8.380 nan 0.000 0.547 102 D N 1.437 122.007 120.400 0.283 0.000 2.600 102 D HA 0.298 4.939 4.640 0.001 0.000 0.226 102 D C -0.414 175.868 176.300 -0.030 0.000 1.119 102 D CA 0.301 54.387 54.000 0.144 0.000 1.051 102 D CB -0.045 40.925 40.800 0.284 0.000 1.106 102 D HN 0.439 nan 8.370 nan 0.000 0.491 103 I N 2.125 122.595 120.570 -0.167 0.000 2.722 103 I HA 0.490 4.660 4.170 0.001 0.000 0.295 103 I C -1.972 174.104 176.117 -0.068 0.000 1.161 103 I CA -0.998 60.206 61.300 -0.160 0.000 1.032 103 I CB 1.852 39.606 38.000 -0.410 0.000 1.244 103 I HN 0.061 nan 8.210 nan 0.000 0.421 104 L N 7.432 128.689 121.223 0.056 0.000 2.482 104 L HA 0.564 4.905 4.340 0.001 0.000 0.263 104 L C -1.952 175.050 176.870 0.220 0.000 0.957 104 L CA -0.467 54.463 54.840 0.150 0.000 0.836 104 L CB 2.077 44.156 42.059 0.032 0.000 1.324 104 L HN 0.565 nan 8.230 nan 0.000 0.406 105 L N 5.507 126.927 121.223 0.329 0.000 2.287 105 L HA 0.530 4.871 4.340 0.001 0.000 0.287 105 L C -0.658 176.451 176.870 0.398 0.000 1.022 105 L CA -0.395 54.617 54.840 0.286 0.000 0.814 105 L CB 1.712 43.829 42.059 0.098 0.000 1.217 105 L HN 0.523 nan 8.230 nan 0.000 0.420 106 I N 3.685 124.444 120.570 0.316 0.000 2.312 106 I HA 0.190 4.361 4.170 0.001 0.000 0.290 106 I C 0.082 176.299 176.117 0.167 0.000 1.008 106 I CA -0.318 61.114 61.300 0.220 0.000 1.226 106 I CB 1.609 39.670 38.000 0.102 0.000 1.371 106 I HN 0.604 nan 8.210 nan 0.000 0.468 107 Q N 7.448 127.261 119.800 0.022 0.000 2.337 107 Q HA 0.369 4.710 4.340 0.001 0.000 0.255 107 Q C -0.788 175.019 176.000 -0.322 0.000 0.997 107 Q CA -0.594 54.851 55.803 -0.596 0.000 0.925 107 Q CB 0.770 29.230 28.738 -0.462 0.000 1.212 107 Q HN 0.594 nan 8.270 nan 0.000 0.436 108 L N 2.560 123.578 121.223 -0.341 0.000 2.483 108 L HA -0.030 4.311 4.340 0.001 0.000 0.275 108 L C 1.723 178.538 176.870 -0.091 0.000 1.220 108 L CA 0.063 54.791 54.840 -0.188 0.000 0.833 108 L CB 0.407 42.237 42.059 -0.382 0.000 1.102 108 L HN 0.853 nan 8.230 nan 0.000 0.490 109 S N -0.150 115.590 115.700 0.067 0.000 2.419 109 S HA -0.081 4.390 4.470 0.001 0.000 0.233 109 S C 0.656 175.311 174.600 0.092 0.000 1.016 109 S CA 0.593 58.841 58.200 0.081 0.000 0.974 109 S CB -0.290 62.983 63.200 0.121 0.000 0.786 109 S HN 0.796 nan 8.310 nan 0.000 0.492 110 S N -0.410 115.394 115.700 0.173 0.000 2.565 110 S HA 0.650 5.121 4.470 0.001 0.000 0.269 110 S C -3.613 171.059 174.600 0.120 0.000 1.153 110 S CA -1.672 56.625 58.200 0.162 0.000 0.835 110 S CB 1.199 64.544 63.200 0.242 0.000 1.122 110 S HN -0.009 nan 8.310 nan 0.000 0.462 111 P HA 0.411 nan 4.420 nan 0.000 0.271 111 P C -0.473 176.878 177.300 0.085 0.000 1.216 111 P CA -0.029 63.081 63.100 0.017 0.000 0.776 111 P CB 0.340 32.070 31.700 0.051 0.000 0.881 112 A N 3.203 125.991 122.820 -0.054 0.000 2.332 112 A HA 0.245 4.566 4.320 0.001 0.000 0.258 112 A C -0.047 177.612 177.584 0.124 0.000 1.087 112 A CA -0.259 51.829 52.037 0.086 0.000 0.802 112 A CB -0.315 18.658 19.000 -0.044 0.000 1.042 112 A HN 0.602 nan 8.150 nan 0.000 0.489 113 N N 0.749 119.548 118.700 0.165 0.000 2.501 113 N HA 0.406 5.146 4.740 0.001 0.000 0.245 113 N C -1.024 174.535 175.510 0.081 0.000 0.974 113 N CA -0.290 52.820 53.050 0.100 0.000 0.941 113 N CB 0.991 39.533 38.487 0.091 0.000 1.122 113 N HN 0.579 nan 8.380 nan 0.000 0.507 114 L N 2.216 123.472 121.223 0.054 0.000 2.513 114 L HA 0.117 4.458 4.340 0.001 0.000 0.272 114 L C 0.818 177.710 176.870 0.037 0.000 1.187 114 L CA 0.250 55.117 54.840 0.045 0.000 0.895 114 L CB -0.185 41.891 42.059 0.029 0.000 1.147 114 L HN 0.633 nan 8.230 nan 0.000 0.483 115 S N 2.084 117.806 115.700 0.037 0.000 3.331 115 S HA 0.661 5.132 4.470 0.001 0.000 0.316 115 S C 0.742 175.352 174.600 0.016 0.000 1.104 115 S CA -0.133 58.079 58.200 0.020 0.000 0.977 115 S CB 1.078 64.286 63.200 0.012 0.000 1.370 115 S HN 0.467 nan 8.310 nan 0.000 0.731 116 A N 1.636 124.454 122.820 -0.005 0.000 1.832 116 A HA 0.036 4.357 4.320 0.001 0.000 0.214 116 A C 2.254 179.842 177.584 0.007 0.000 1.200 116 A CA 2.247 54.279 52.037 -0.009 0.000 0.610 116 A CB -1.738 17.237 19.000 -0.042 0.000 0.842 116 A HN 1.260 nan 8.150 nan 0.000 0.444 117 S N -1.277 114.409 115.700 -0.023 0.000 2.474 117 S HA 0.130 4.601 4.470 0.001 0.000 0.235 117 S C 0.369 175.029 174.600 0.099 0.000 0.997 117 S CA 0.738 58.963 58.200 0.040 0.000 0.949 117 S CB -0.399 62.735 63.200 -0.110 0.000 0.766 117 S HN 0.228 nan 8.310 nan 0.000 0.517 118 V N 1.347 121.305 119.914 0.074 0.000 2.443 118 V HA 0.848 4.969 4.120 0.001 0.000 0.293 118 V C -0.143 176.000 176.094 0.081 0.000 1.021 118 V CA -0.269 62.087 62.300 0.093 0.000 0.848 118 V CB 0.837 32.730 31.823 0.116 0.000 0.998 118 V HN 0.526 nan 8.190 nan 0.000 0.424 119 A N 3.070 125.949 122.820 0.098 0.000 2.612 119 A HA 0.903 5.224 4.320 0.001 0.000 0.293 119 A C -0.207 177.473 177.584 0.159 0.000 1.075 119 A CA -0.161 51.939 52.037 0.106 0.000 0.680 119 A CB 1.889 20.951 19.000 0.103 0.000 1.279 119 A HN 0.918 nan 8.150 nan 0.000 0.411 120 T N -1.464 113.161 114.554 0.119 0.000 2.874 120 T HA 0.643 4.994 4.350 0.001 0.000 0.281 120 T C -0.179 174.574 174.700 0.088 0.000 0.994 120 T CA -0.360 61.803 62.100 0.106 0.000 1.015 120 T CB 1.285 70.176 68.868 0.038 0.000 1.028 120 T HN 1.759 nan 8.240 nan 0.000 0.523 121 V N 1.179 121.088 119.914 -0.010 0.000 2.914 121 V HA 0.494 4.615 4.120 0.001 0.000 0.314 121 V C -1.025 175.005 176.094 -0.106 0.000 1.084 121 V CA -0.886 61.319 62.300 -0.159 0.000 0.963 121 V CB 2.143 33.644 31.823 -0.537 0.000 1.025 121 V HN 1.008 nan 8.190 nan 0.000 0.432 122 Q N 3.249 122.986 119.800 -0.106 0.000 2.260 122 Q HA 0.530 4.871 4.340 0.001 0.000 0.242 122 Q C -0.738 175.219 176.000 -0.071 0.000 0.932 122 Q CA -0.236 55.526 55.803 -0.069 0.000 0.891 122 Q CB 1.749 30.457 28.738 -0.050 0.000 1.222 122 Q HN 0.657 nan 8.270 nan 0.000 0.453 123 L N 3.678 124.874 121.223 -0.045 0.000 2.379 123 L HA 0.418 4.759 4.340 0.001 0.000 0.269 123 L C -1.760 175.094 176.870 -0.026 0.000 1.084 123 L CA -1.617 53.204 54.840 -0.031 0.000 0.802 123 L CB 0.888 42.936 42.059 -0.019 0.000 1.175 123 L HN 0.435 nan 8.230 nan 0.000 0.448 124 P HA 0.138 nan 4.420 nan 0.000 0.289 124 P C -1.400 175.893 177.300 -0.011 0.000 1.299 124 P CA -0.618 62.472 63.100 -0.018 0.000 0.766 124 P CB 0.623 32.314 31.700 -0.015 0.000 1.226 125 Q N -0.696 119.097 119.800 -0.013 0.000 2.221 125 Q HA 0.253 4.593 4.340 0.001 0.000 0.242 125 Q C 0.020 176.014 176.000 -0.010 0.000 0.940 125 Q CA -0.685 55.112 55.803 -0.011 0.000 0.896 125 Q CB 0.226 28.956 28.738 -0.013 0.000 1.226 125 Q HN 0.349 nan 8.270 nan 0.000 0.463 126 Q N 1.571 121.366 119.800 -0.008 0.000 2.300 126 Q HA -0.051 4.290 4.340 0.001 0.000 0.280 126 Q C -0.654 175.330 176.000 -0.027 0.000 1.033 126 Q CA 0.816 56.611 55.803 -0.014 0.000 0.903 126 Q CB 0.118 28.852 28.738 -0.007 0.000 1.195 126 Q HN 0.526 nan 8.270 nan 0.000 0.386 127 D N 1.579 121.952 120.400 -0.045 0.000 3.076 127 D HA -0.229 4.412 4.640 0.001 0.000 0.218 127 D C -0.632 175.648 176.300 -0.033 0.000 1.156 127 D CA 1.181 55.152 54.000 -0.048 0.000 0.921 127 D CB -0.886 39.890 40.800 -0.040 0.000 1.113 127 D HN 0.825 nan 8.370 nan 0.000 0.418 128 Q N 1.052 120.835 119.800 -0.028 0.000 2.327 128 Q HA 0.329 4.670 4.340 0.001 0.000 0.254 128 Q C -2.372 173.614 176.000 -0.023 0.000 0.952 128 Q CA -0.980 54.809 55.803 -0.022 0.000 0.884 128 Q CB 1.227 29.953 28.738 -0.019 0.000 1.224 128 Q HN 0.004 nan 8.270 nan 0.000 0.422 129 P HA 0.179 nan 4.420 nan 0.000 0.284 129 P C -1.271 176.020 177.300 -0.016 0.000 1.258 129 P CA -0.469 62.621 63.100 -0.015 0.000 0.824 129 P CB 1.314 33.009 31.700 -0.008 0.000 1.038 130 V N 3.614 123.519 119.914 -0.015 0.000 2.380 130 V HA 0.232 4.352 4.120 0.001 0.000 0.272 130 V C -1.928 174.162 176.094 -0.007 0.000 1.011 130 V CA -1.517 60.771 62.300 -0.021 0.000 0.826 130 V CB 1.025 32.822 31.823 -0.042 0.000 1.040 130 V HN 0.599 nan 8.190 nan 0.000 0.441 131 P HA 0.118 nan 4.420 nan 0.000 0.272 131 P C -0.164 177.177 177.300 0.068 0.000 1.240 131 P CA -0.173 62.953 63.100 0.043 0.000 0.791 131 P CB 0.657 32.383 31.700 0.043 0.000 0.978 132 H N -0.587 118.488 119.070 0.007 0.000 2.897 132 H HA 0.298 4.854 4.556 0.001 0.000 0.347 132 H C 1.529 176.868 175.328 0.019 0.000 1.068 132 H CA 1.509 57.570 56.048 0.022 0.000 1.426 132 H CB -0.170 29.613 29.762 0.035 0.000 1.410 132 H HN 0.784 nan 8.280 nan 0.000 0.597 133 G N 2.846 111.655 108.800 0.015 0.000 2.241 133 G HA2 -0.348 3.613 3.960 0.001 0.000 0.244 133 G HA3 -0.348 3.613 3.960 0.001 0.000 0.244 133 G C 0.464 175.372 174.900 0.013 0.000 0.998 133 G CA 0.349 45.494 45.100 0.075 0.000 0.621 133 G HN 1.058 nan 8.290 nan 0.000 0.519 134 T N 0.156 114.705 114.554 -0.008 0.000 2.831 134 T HA 0.416 4.767 4.350 0.001 0.000 0.291 134 T C 0.249 174.924 174.700 -0.042 0.000 0.981 134 T CA 0.269 62.355 62.100 -0.023 0.000 1.174 134 T CB 1.449 70.297 68.868 -0.034 0.000 0.929 134 T HN 0.315 nan 8.240 nan 0.000 0.532 135 Q N 2.398 122.180 119.800 -0.030 0.000 2.296 135 Q HA 0.302 4.642 4.340 0.001 0.000 0.263 135 Q C -0.488 175.483 176.000 -0.047 0.000 1.026 135 Q CA -0.173 55.611 55.803 -0.032 0.000 0.912 135 Q CB 0.442 29.171 28.738 -0.015 0.000 1.198 135 Q HN 0.907 nan 8.270 nan 0.000 0.407 136 c N 2.449 121.009 118.600 -0.068 0.000 3.028 136 c HA 0.671 5.242 4.570 0.001 0.000 0.338 136 c C -0.575 173.471 174.090 -0.074 0.000 1.366 136 c CA -0.838 55.439 56.329 -0.087 0.000 1.610 136 c CB 1.381 43.801 42.510 -0.149 0.000 2.063 136 c HN 0.709 nan 8.230 nan 0.000 0.463 137 L N 1.462 122.640 121.223 -0.076 0.000 2.362 137 L HA 0.782 5.123 4.340 0.001 0.000 0.275 137 L C -0.044 176.787 176.870 -0.064 0.000 0.998 137 L CA 0.030 54.838 54.840 -0.054 0.000 0.820 137 L CB 1.377 43.427 42.059 -0.014 0.000 1.270 137 L HN 0.925 nan 8.230 nan 0.000 0.415 138 A N 5.890 128.677 122.820 -0.055 0.000 2.380 138 A HA 1.010 5.331 4.320 0.001 0.000 0.315 138 A C -0.870 176.685 177.584 -0.048 0.000 1.101 138 A CA -0.554 51.480 52.037 -0.006 0.000 0.771 138 A CB 1.665 20.712 19.000 0.078 0.000 1.287 138 A HN 0.743 nan 8.150 nan 0.000 0.436 139 M N 0.511 120.088 119.600 -0.037 0.000 2.603 139 M HA 0.840 5.321 4.480 0.001 0.000 0.275 139 M C -0.358 175.842 176.300 -0.166 0.000 1.226 139 M CA -0.165 55.050 55.300 -0.142 0.000 0.870 139 M CB 1.711 34.210 32.600 -0.169 0.000 1.716 139 M HN 1.802 nan 8.290 nan 0.000 0.482 140 G N 0.284 108.892 108.800 -0.321 0.000 2.320 140 G HA2 0.378 4.338 3.960 0.001 0.000 0.296 140 G HA3 0.378 4.338 3.960 0.001 0.000 0.296 140 G C -2.196 172.434 174.900 -0.450 0.000 1.306 140 G CA -0.671 44.231 45.100 -0.330 0.000 0.836 140 G HN 0.829 nan 8.290 nan 0.000 0.517 141 W N 1.472 122.663 121.300 -0.182 0.000 2.764 141 W HA 0.446 5.107 4.660 0.001 0.000 0.427 141 W C 0.893 177.371 176.519 -0.068 0.000 0.896 141 W CA -0.224 56.960 57.345 -0.269 0.000 2.307 141 W CB 0.863 29.894 29.460 -0.715 0.000 1.192 141 W HN 0.807 nan 8.180 nan 0.000 0.731 142 G N 1.144 110.049 108.800 0.174 0.000 2.563 142 G HA2 0.308 4.268 3.960 0.001 0.000 0.283 142 G HA3 0.308 4.268 3.960 0.001 0.000 0.283 142 G C 0.296 175.270 174.900 0.123 0.000 1.309 142 G CA -0.760 44.456 45.100 0.194 0.000 1.022 142 G HN -0.024 nan 8.290 nan 0.000 0.501 143 R N -0.783 119.792 120.500 0.125 0.000 2.640 143 R HA 0.069 4.410 4.340 0.001 0.000 0.270 143 R C 0.966 177.282 176.300 0.027 0.000 1.024 143 R CA 0.058 56.211 56.100 0.088 0.000 1.085 143 R CB 0.664 31.043 30.300 0.132 0.000 0.963 143 R HN 0.377 nan 8.270 nan 0.000 0.426 144 V N -1.041 118.867 119.914 -0.010 0.000 3.499 144 V HA 0.398 4.519 4.120 0.001 0.000 0.308 144 V C 0.642 176.694 176.094 -0.070 0.000 1.319 144 V CA 0.457 62.731 62.300 -0.043 0.000 1.194 144 V CB -0.426 31.364 31.823 -0.055 0.000 1.072 144 V HN 0.996 nan 8.190 nan 0.000 0.426 145 G N -1.103 107.668 108.800 -0.049 0.000 2.350 145 G HA2 0.481 4.442 3.960 0.001 0.000 0.304 145 G HA3 0.481 4.442 3.960 0.001 0.000 0.304 145 G C -0.060 174.851 174.900 0.018 0.000 1.421 145 G CA -0.204 44.880 45.100 -0.027 0.000 0.934 145 G HN 0.867 nan 8.290 nan 0.000 0.632 146 A N -0.709 122.183 122.820 0.120 0.000 2.302 146 A HA 0.445 4.766 4.320 0.001 0.000 0.219 146 A C 1.247 178.925 177.584 0.157 0.000 1.243 146 A CA 1.542 53.665 52.037 0.144 0.000 0.856 146 A CB -0.773 18.330 19.000 0.172 0.000 0.893 146 A HN 1.460 nan 8.150 nan 0.000 0.491 147 H N -4.076 115.033 119.070 0.064 0.000 2.654 147 H HA 0.414 4.970 4.556 0.001 0.000 0.264 147 H C 0.116 175.471 175.328 0.045 0.000 0.954 147 H CA 0.257 56.335 56.048 0.051 0.000 1.199 147 H CB 0.476 30.267 29.762 0.047 0.000 1.446 147 H HN 0.246 nan 8.280 nan 0.000 0.516 151 P HA 0.421 nan 4.420 nan 0.000 0.277 151 P C -0.991 176.350 177.300 0.068 0.000 1.276 151 P CA -0.337 62.814 63.100 0.086 0.000 0.788 151 P CB 0.134 31.919 31.700 0.142 0.000 1.114 152 A N 0.566 123.441 122.820 0.092 0.000 2.366 152 A HA 0.113 4.434 4.320 0.001 0.000 0.272 152 A C 1.133 178.806 177.584 0.148 0.000 1.135 152 A CA -0.023 52.067 52.037 0.089 0.000 0.804 152 A CB -0.200 18.828 19.000 0.046 0.000 1.064 152 A HN 0.527 nan 8.150 nan 0.000 0.499 153 Q N 1.012 120.858 119.800 0.078 0.000 2.033 153 Q HA 0.007 4.348 4.340 0.001 0.000 0.196 153 Q C 0.921 176.987 176.000 0.110 0.000 0.970 153 Q CA 1.548 57.375 55.803 0.041 0.000 0.828 153 Q CB -0.318 28.424 28.738 0.007 0.000 0.895 153 Q HN 0.844 nan 8.270 nan 0.000 0.440 154 V N -0.527 119.402 119.914 0.025 0.000 2.743 154 V HA 0.299 4.420 4.120 0.001 0.000 0.301 154 V C -0.040 175.880 176.094 -0.290 0.000 1.057 154 V CA -1.214 60.962 62.300 -0.207 0.000 1.006 154 V CB 0.896 32.461 31.823 -0.430 0.000 1.024 154 V HN 0.120 nan 8.190 nan 0.000 0.473 155 L N 3.726 124.589 121.223 -0.601 0.000 2.559 155 L HA 0.274 4.615 4.340 0.001 0.000 0.274 155 L C 0.217 176.792 176.870 -0.493 0.000 1.205 155 L CA 1.052 55.351 54.840 -0.903 0.000 0.907 155 L CB -0.065 41.562 42.059 -0.720 0.000 1.153 155 L HN 0.846 nan 8.230 nan 0.000 0.490 156 Q N 4.841 124.355 119.800 -0.478 0.000 2.266 156 Q HA 0.468 4.809 4.340 0.001 0.000 0.261 156 Q C -0.855 174.963 176.000 -0.304 0.000 0.985 156 Q CA -0.472 55.156 55.803 -0.291 0.000 0.873 156 Q CB 2.065 30.666 28.738 -0.228 0.000 1.306 156 Q HN 0.787 nan 8.270 nan 0.000 0.447 157 E N 0.783 120.783 120.200 -0.334 0.000 2.367 157 E HA 0.713 5.063 4.350 0.001 0.000 0.273 157 E C -1.372 174.903 176.600 -0.542 0.000 0.903 157 E CA -1.059 55.129 56.400 -0.353 0.000 0.764 157 E CB 1.964 31.528 29.700 -0.227 0.000 1.252 157 E HN 0.219 nan 8.360 nan 0.000 0.446 158 L N 1.882 122.915 121.223 -0.316 0.000 2.470 158 L HA 0.437 4.778 4.340 0.001 0.000 0.268 158 L C -1.731 175.069 176.870 -0.116 0.000 0.964 158 L CA -0.381 54.316 54.840 -0.239 0.000 0.839 158 L CB 1.902 43.873 42.059 -0.147 0.000 1.276 158 L HN 0.643 nan 8.230 nan 0.000 0.403 159 N N 2.972 121.637 118.700 -0.058 0.000 2.420 159 N HA 0.540 5.281 4.740 0.001 0.000 0.262 159 N C -0.469 175.019 175.510 -0.037 0.000 1.144 159 N CA 0.016 53.054 53.050 -0.019 0.000 0.952 159 N CB 0.956 39.461 38.487 0.031 0.000 1.081 159 N HN 0.500 nan 8.380 nan 0.000 0.480 160 V N -0.327 119.556 119.914 -0.051 0.000 3.158 160 V HA 0.735 4.855 4.120 0.001 0.000 0.315 160 V C -0.065 175.998 176.094 -0.051 0.000 1.148 160 V CA -0.699 61.570 62.300 -0.051 0.000 1.042 160 V CB 2.067 33.857 31.823 -0.055 0.000 1.101 160 V HN 0.408 nan 8.190 nan 0.000 0.448 161 T N 0.940 115.475 114.554 -0.033 0.000 2.841 161 T HA 0.542 4.893 4.350 0.001 0.000 0.285 161 T C -0.421 174.239 174.700 -0.067 0.000 0.991 161 T CA -0.341 61.735 62.100 -0.041 0.000 0.966 161 T CB 1.466 70.329 68.868 -0.007 0.000 0.962 161 T HN 0.726 nan 8.240 nan 0.000 0.438 162 V N 4.465 124.310 119.914 -0.115 0.000 2.599 162 V HA 0.309 4.430 4.120 0.001 0.000 0.300 162 V C 0.573 176.507 176.094 -0.266 0.000 1.034 162 V CA 0.100 62.310 62.300 -0.150 0.000 1.115 162 V CB 0.446 32.194 31.823 -0.126 0.000 0.934 162 V HN 0.754 nan 8.190 nan 0.000 0.485 163 V N 2.227 121.996 119.914 -0.240 0.000 3.102 163 V HA 0.786 4.906 4.120 0.001 0.000 0.312 163 V C 0.307 176.359 176.094 -0.070 0.000 1.135 163 V CA 0.096 62.189 62.300 -0.345 0.000 1.022 163 V CB 2.045 33.877 31.823 0.015 0.000 1.056 163 V HN 0.822 nan 8.190 nan 0.000 0.436 164 T N -1.337 113.352 114.554 0.225 0.000 3.043 164 T HA 0.323 4.673 4.350 0.001 0.000 0.272 164 T C 0.282 175.093 174.700 0.185 0.000 0.990 164 T CA 0.377 62.593 62.100 0.193 0.000 0.897 164 T CB -0.372 68.644 68.868 0.247 0.000 1.111 164 T HN 1.156 nan 8.240 nan 0.000 0.529 165 F N 2.484 122.507 119.950 0.122 0.000 2.495 165 F HA 0.569 5.097 4.527 0.001 0.000 0.365 165 F C 0.136 176.044 175.800 0.180 0.000 1.090 165 F CA -2.184 55.883 58.000 0.111 0.000 1.235 165 F CB -0.260 38.778 39.000 0.063 0.000 1.119 165 F HN 0.177 nan 8.300 nan 0.000 0.562 178 P HA -0.202 nan 4.420 nan 0.000 0.217 178 P C 0.780 178.157 177.300 0.129 0.000 1.148 178 P CA 1.146 64.303 63.100 0.095 0.000 0.828 178 P CB -0.162 31.585 31.700 0.077 0.000 0.783 179 H N -0.572 118.551 119.070 0.089 0.000 2.456 179 H HA 0.011 4.568 4.556 0.002 0.000 0.296 179 H C 0.173 175.599 175.328 0.164 0.000 1.079 179 H CA 1.011 57.127 56.048 0.114 0.000 1.322 179 H CB -0.023 29.822 29.762 0.137 0.000 1.388 179 H HN 0.162 nan 8.280 nan 0.000 0.538 180 N N -0.694 118.152 118.700 0.244 0.000 2.471 180 N HA 0.405 5.145 4.740 0.001 0.000 0.288 180 N C -1.118 174.441 175.510 0.082 0.000 1.220 180 N CA -0.626 52.554 53.050 0.217 0.000 0.893 180 N CB 2.348 41.065 38.487 0.383 0.000 1.256 180 N HN -0.014 nan 8.380 nan 0.000 0.534 181 I N 0.685 121.293 120.570 0.064 0.000 2.433 181 I HA 0.420 4.590 4.170 0.001 0.000 0.292 181 I C -0.795 175.284 176.117 -0.063 0.000 1.001 181 I CA -0.551 60.740 61.300 -0.015 0.000 1.119 181 I CB 1.113 39.096 38.000 -0.029 0.000 1.289 181 I HN 0.410 nan 8.210 nan 0.000 0.438 182 c N 3.443 121.933 118.600 -0.184 0.000 2.529 182 c HA 0.855 5.426 4.570 0.001 0.000 0.329 182 c C 0.414 174.417 174.090 -0.144 0.000 1.194 182 c CA -0.353 55.794 56.329 -0.304 0.000 1.779 182 c CB 1.639 43.794 42.510 -0.592 0.000 2.322 182 c HN 0.844 nan 8.230 nan 0.000 0.500 183 T N -0.713 113.822 114.554 -0.031 0.000 2.838 183 T HA 0.886 5.236 4.350 0.001 0.000 0.292 183 T C -1.129 173.701 174.700 0.216 0.000 1.113 183 T CA -0.496 61.629 62.100 0.043 0.000 1.008 183 T CB 1.924 70.795 68.868 0.005 0.000 1.259 183 T HN 0.778 nan 8.240 nan 0.000 0.520 184 F N -0.095 119.870 119.950 0.025 0.000 2.725 184 F HA 0.574 5.101 4.527 0.001 0.000 0.311 184 F C -1.371 174.468 175.800 0.065 0.000 1.121 184 F CA -0.733 57.322 58.000 0.090 0.000 0.978 184 F CB 0.675 39.813 39.000 0.230 0.000 1.274 184 F HN 0.633 nan 8.300 nan 0.000 0.440 185 V N 3.473 122.975 119.914 -0.686 0.000 6.636 185 V HA 0.529 4.650 4.120 0.001 0.000 0.271 185 V C 0.113 175.827 176.094 -0.634 0.000 1.655 185 V CA -0.235 61.795 62.300 -0.450 0.000 0.583 185 V CB 0.374 32.018 31.823 -0.299 0.000 1.526 185 V HN 0.962 nan 8.190 nan 0.000 0.370 186 R N 0.799 121.255 120.500 -0.073 0.000 2.124 186 R HA -0.285 4.056 4.340 0.001 0.000 0.426 186 R C -0.024 176.227 176.300 -0.082 0.000 0.981 186 R CA 0.612 56.678 56.100 -0.057 0.000 1.180 186 R CB -0.607 29.672 30.300 -0.036 0.000 0.709 186 R HN 0.546 nan 8.270 nan 0.000 0.450 187 K N 1.023 121.403 120.400 -0.033 0.000 2.294 187 K HA 0.380 4.701 4.320 0.001 0.000 0.288 187 K C -0.939 175.644 176.600 -0.028 0.000 1.072 187 K CA 0.732 57.011 56.287 -0.013 0.000 0.960 187 K CB 0.230 32.746 32.500 0.028 0.000 1.043 187 K HN 0.646 nan 8.250 nan 0.000 0.455 188 A N 2.987 125.767 122.820 -0.067 0.000 2.594 188 A HA 0.800 5.120 4.320 0.001 0.000 0.296 188 A C -0.612 176.927 177.584 -0.075 0.000 1.061 188 A CA -0.217 51.779 52.037 -0.069 0.000 0.689 188 A CB 1.560 20.505 19.000 -0.092 0.000 1.280 188 A HN 0.849 nan 8.150 nan 0.000 0.406 189 G N -0.192 108.581 108.800 -0.046 0.000 2.320 189 G HA2 0.573 4.533 3.960 0.001 0.000 0.297 189 G HA3 0.573 4.533 3.960 0.001 0.000 0.297 189 G C -0.515 174.369 174.900 -0.027 0.000 1.344 189 G CA -0.199 44.888 45.100 -0.022 0.000 0.851 189 G HN 1.999 nan 8.290 nan 0.000 0.567 190 I N -1.969 118.589 120.570 -0.020 0.000 2.945 190 I HA 0.761 4.932 4.170 0.001 0.000 0.292 190 I C 0.297 176.320 176.117 -0.157 0.000 1.093 190 I CA -0.611 60.650 61.300 -0.065 0.000 1.336 190 I CB 1.261 39.214 38.000 -0.079 0.000 1.435 190 I HN 0.751 nan 8.210 nan 0.000 0.593 191 C N 3.142 122.320 119.300 -0.203 0.000 3.292 191 C HA 0.548 5.009 4.460 0.001 0.000 0.369 191 C C -0.674 174.076 174.990 -0.400 0.000 1.664 191 C CA -0.741 58.031 59.018 -0.410 0.000 1.204 191 C CB 1.476 29.093 27.740 -0.205 0.000 1.978 191 C HN 0.736 nan 8.230 nan 0.000 0.435 192 F N 2.217 122.209 119.950 0.069 0.000 2.571 192 F HA 0.460 4.987 4.527 0.001 0.000 0.384 192 F C 1.542 177.416 175.800 0.124 0.000 1.058 192 F CA 1.544 59.597 58.000 0.088 0.000 1.200 192 F CB -0.336 38.702 39.000 0.063 0.000 1.077 192 F HN 1.012 nan 8.300 nan 0.000 0.558 193 G N 1.967 110.930 108.800 0.272 0.000 2.307 193 G HA2 -0.264 3.696 3.960 0.001 0.000 0.210 193 G HA3 -0.264 3.696 3.960 0.001 0.000 0.210 193 G C 0.853 175.941 174.900 0.314 0.000 1.005 193 G CA 0.049 45.324 45.100 0.292 0.000 0.634 193 G HN 0.520 nan 8.290 nan 0.000 0.496 194 D N 1.633 122.138 120.400 0.175 0.000 2.347 194 D HA 0.156 4.796 4.640 0.001 0.000 0.213 194 D C 1.352 177.717 176.300 0.108 0.000 0.985 194 D CA 0.924 55.000 54.000 0.126 0.000 0.879 194 D CB -0.025 40.794 40.800 0.033 0.000 0.919 194 D HN 0.475 nan 8.370 nan 0.000 0.526 195 S N -0.079 115.697 115.700 0.126 0.000 2.563 195 S HA 0.300 4.771 4.470 0.001 0.000 0.294 195 S C 1.659 176.310 174.600 0.084 0.000 1.279 195 S CA 0.396 58.694 58.200 0.164 0.000 1.069 195 S CB 0.974 64.390 63.200 0.361 0.000 0.828 195 S HN 0.457 nan 8.310 nan 0.000 0.497 196 G N 2.349 111.203 108.800 0.089 0.000 2.299 196 G HA2 -0.189 3.772 3.960 0.001 0.000 0.237 196 G HA3 -0.189 3.772 3.960 0.001 0.000 0.237 196 G C 0.496 175.459 174.900 0.105 0.000 1.027 196 G CA -0.044 45.089 45.100 0.055 0.000 0.619 196 G HN 1.205 nan 8.290 nan 0.000 0.513 197 G N 1.295 110.175 108.800 0.134 0.000 2.684 197 G HA2 0.534 4.495 3.960 0.001 0.000 0.255 197 G HA3 0.534 4.495 3.960 0.001 0.000 0.255 197 G C -1.778 173.232 174.900 0.183 0.000 1.219 197 G CA 0.105 45.298 45.100 0.155 0.000 0.901 197 G HN 0.479 nan 8.290 nan 0.000 0.548 198 P HA 0.363 nan 4.420 nan 0.000 0.283 198 P C -1.208 176.171 177.300 0.132 0.000 1.271 198 P CA -0.739 62.449 63.100 0.146 0.000 0.841 198 P CB 2.074 33.830 31.700 0.093 0.000 1.122 199 L N 2.404 123.649 121.223 0.037 0.000 2.294 199 L HA 0.394 4.735 4.340 0.001 0.000 0.283 199 L C -0.767 176.031 176.870 -0.120 0.000 1.015 199 L CA -0.669 54.078 54.840 -0.155 0.000 0.831 199 L CB 0.104 41.856 42.059 -0.511 0.000 1.217 199 L HN 0.154 nan 8.230 nan 0.000 0.420 200 I N 4.991 125.506 120.570 -0.092 0.000 2.304 200 I HA 0.281 4.451 4.170 0.001 0.000 0.291 200 I C -0.596 175.470 176.117 -0.085 0.000 1.018 200 I CA -0.233 61.016 61.300 -0.085 0.000 1.260 200 I CB 0.810 38.789 38.000 -0.034 0.000 1.390 200 I HN 0.587 nan 8.210 nan 0.000 0.475 201 c N 5.838 124.386 118.600 -0.087 0.000 2.316 201 c HA 0.476 5.046 4.570 0.001 0.000 0.324 201 c C -0.077 173.980 174.090 -0.054 0.000 1.226 201 c CA -0.726 55.559 56.329 -0.072 0.000 1.450 201 c CB 0.040 42.501 42.510 -0.082 0.000 2.123 201 c HN 0.887 nan 8.230 nan 0.000 0.454 208 I N 1.483 121.994 120.570 -0.098 0.000 2.603 208 I HA 0.511 4.682 4.170 0.001 0.000 0.300 208 I C -0.450 175.591 176.117 -0.126 0.000 1.017 208 I CA -1.067 60.168 61.300 -0.108 0.000 1.098 208 I CB 2.345 40.303 38.000 -0.070 0.000 1.279 208 I HN 0.088 nan 8.210 nan 0.000 0.437 209 I N 5.273 125.764 120.570 -0.132 0.000 2.337 209 I HA 0.106 4.277 4.170 0.001 0.000 0.291 209 I C 0.784 176.868 176.117 -0.054 0.000 1.046 209 I CA 0.120 61.356 61.300 -0.107 0.000 1.324 209 I CB 0.466 38.405 38.000 -0.101 0.000 1.409 209 I HN 0.549 nan 8.210 nan 0.000 0.494 210 Q N 5.809 125.575 119.800 -0.056 0.000 2.378 210 Q HA 0.361 4.701 4.340 0.001 0.000 0.216 210 Q C 0.444 176.442 176.000 -0.003 0.000 0.892 210 Q CA 0.184 55.965 55.803 -0.037 0.000 0.931 210 Q CB 1.498 30.196 28.738 -0.067 0.000 1.086 210 Q HN 0.850 nan 8.270 nan 0.000 0.528 211 G N 0.139 108.939 108.800 0.001 0.000 2.708 211 G HA2 0.680 4.641 3.960 0.001 0.000 0.289 211 G HA3 0.680 4.641 3.960 0.001 0.000 0.289 211 G C -1.482 173.563 174.900 0.242 0.000 1.416 211 G CA -0.576 44.589 45.100 0.108 0.000 0.829 211 G HN 0.017 nan 8.290 nan 0.000 0.480 212 I N 0.395 121.198 120.570 0.388 0.000 2.499 212 I HA 0.216 4.387 4.170 0.001 0.000 0.288 212 I C -1.262 175.033 176.117 0.296 0.000 1.048 212 I CA -0.831 60.671 61.300 0.338 0.000 1.062 212 I CB 2.429 40.549 38.000 0.200 0.000 1.238 212 I HN 0.298 nan 8.210 nan 0.000 0.426 213 D N 3.720 124.184 120.400 0.106 0.000 2.479 213 D HA 0.006 4.647 4.640 0.001 0.000 0.257 213 D C 0.698 176.956 176.300 -0.070 0.000 1.230 213 D CA 0.537 54.319 54.000 -0.364 0.000 0.912 213 D CB 0.871 41.551 40.800 -0.201 0.000 1.130 213 D HN 0.453 nan 8.370 nan 0.000 0.515 214 S N 2.240 117.863 115.700 -0.128 0.000 2.748 214 S HA 0.310 4.780 4.470 0.001 0.000 0.241 214 S C -0.182 174.483 174.600 0.109 0.000 1.064 214 S CA -0.217 58.062 58.200 0.131 0.000 0.892 214 S CB 0.194 63.568 63.200 0.289 0.000 0.810 214 S HN 0.462 nan 8.310 nan 0.000 0.555 215 F N 0.923 120.806 119.950 -0.111 0.000 2.719 215 F HA 0.733 5.261 4.527 0.001 0.000 0.309 215 F C -1.132 174.657 175.800 -0.018 0.000 1.138 215 F CA -1.366 56.566 58.000 -0.113 0.000 0.943 215 F CB 1.197 40.090 39.000 -0.179 0.000 1.304 215 F HN 0.039 nan 8.300 nan 0.000 0.445 216 V N 0.359 120.340 119.914 0.112 0.000 3.019 216 V HA 0.738 4.859 4.120 0.001 0.000 0.317 216 V C -0.808 175.377 176.094 0.152 0.000 1.094 216 V CA -1.033 61.320 62.300 0.089 0.000 1.000 216 V CB 2.029 33.853 31.823 0.001 0.000 1.060 216 V HN 0.846 nan 8.190 nan 0.000 0.443 217 I N 2.914 123.552 120.570 0.113 0.000 2.378 217 I HA 0.289 4.460 4.170 0.001 0.000 0.291 217 I C 0.673 176.846 176.117 0.093 0.000 0.992 217 I CA -0.041 61.225 61.300 -0.057 0.000 1.154 217 I CB 1.129 38.835 38.000 -0.490 0.000 1.315 217 I HN 1.229 nan 8.210 nan 0.000 0.448 218 W N 5.849 127.099 121.300 -0.083 0.000 0.513 218 W HA -0.344 4.316 4.660 -0.000 0.000 0.215 218 W C 0.472 177.076 176.519 0.143 0.000 0.928 218 W CA 2.057 59.426 57.345 0.040 0.000 0.473 218 W CB -1.170 28.356 29.460 0.111 0.000 1.889 218 W HN 0.657 nan 8.180 nan 0.000 0.736 219 G N -1.537 107.367 108.800 0.172 0.000 3.507 219 G HA2 0.425 4.385 3.960 0.001 0.000 0.162 219 G HA3 0.425 4.385 3.960 0.001 0.000 0.162 219 G C 0.572 175.574 174.900 0.171 0.000 1.230 219 G CA 1.054 46.222 45.100 0.112 0.000 1.412 219 G HN 1.240 nan 8.290 nan 0.000 0.723 220 A N 0.955 123.840 122.820 0.108 0.000 2.067 220 A HA -0.099 4.221 4.320 0.001 0.000 0.273 220 A C 1.881 179.569 177.584 0.174 0.000 1.279 220 A CA 2.258 54.360 52.037 0.110 0.000 0.871 220 A CB -1.797 17.241 19.000 0.064 0.000 1.023 220 A HN 1.437 nan 8.150 nan 0.000 0.347 221 T N -1.810 112.906 114.554 0.271 0.000 2.803 221 T HA -0.158 4.193 4.350 0.001 0.000 0.269 221 T C 1.259 176.074 174.700 0.190 0.000 1.052 221 T CA 0.978 63.265 62.100 0.312 0.000 1.136 221 T CB -0.241 68.928 68.868 0.501 0.000 0.864 221 T HN 0.875 nan 8.240 nan 0.000 0.467 222 R N -0.350 120.281 120.500 0.218 0.000 3.963 222 R HA -0.182 4.159 4.340 0.001 0.000 0.394 222 R C 0.875 177.340 176.300 0.275 0.000 1.131 222 R CA 1.028 57.269 56.100 0.235 0.000 1.059 222 R CB -1.887 28.484 30.300 0.118 0.000 1.614 222 R HN 0.681 nan 8.270 nan 0.000 0.546 223 L N -5.300 115.988 121.223 0.108 0.000 2.815 223 L HA 0.481 4.822 4.340 0.001 0.000 0.241 223 L C 0.290 176.947 176.870 -0.355 0.000 1.047 223 L CA -0.183 54.513 54.840 -0.241 0.000 0.939 223 L CB 0.104 41.811 42.059 -0.586 0.000 1.490 223 L HN -0.140 nan 8.230 nan 0.000 0.510 224 F N 2.000 122.019 119.950 0.115 0.000 2.399 224 F HA 0.746 5.273 4.527 0.000 0.000 0.328 224 F C -2.234 173.688 175.800 0.203 0.000 1.084 224 F CA -2.669 55.350 58.000 0.032 0.000 1.053 224 F CB 0.017 39.073 39.000 0.094 0.000 1.209 224 F HN -0.235 nan 8.300 nan 0.000 0.502 225 P HA 0.188 nan 4.420 nan 0.000 0.278 225 P C -1.188 176.211 177.300 0.166 0.000 1.266 225 P CA -0.513 62.678 63.100 0.152 0.000 0.807 225 P CB 0.771 32.271 31.700 -0.334 0.000 1.094 226 D N 0.274 120.741 120.400 0.112 0.000 2.210 226 D HA 0.325 4.966 4.640 0.001 0.000 0.249 226 D C -0.296 175.961 176.300 -0.071 0.000 1.078 226 D CA 0.166 54.215 54.000 0.081 0.000 0.875 226 D CB 0.316 41.179 40.800 0.106 0.000 1.175 226 D HN 0.119 nan 8.370 nan 0.000 0.440 227 F N 1.359 121.056 119.950 -0.421 0.000 2.397 227 F HA 0.480 5.008 4.527 0.002 0.000 0.331 227 F C 0.109 175.670 175.800 -0.398 0.000 1.090 227 F CA -0.531 57.167 58.000 -0.504 0.000 1.065 227 F CB 0.752 38.886 39.000 -1.443 0.000 1.184 227 F HN 0.130 nan 8.300 nan 0.000 0.499 228 F N -0.284 119.664 119.950 -0.003 0.000 2.588 228 F HA 0.424 4.951 4.527 0.001 0.000 0.310 228 F C 0.067 175.944 175.800 0.129 0.000 1.082 228 F CA -1.029 57.010 58.000 0.065 0.000 0.929 228 F CB 1.825 40.835 39.000 0.017 0.000 1.254 228 F HN 0.233 nan 8.300 nan 0.000 0.455 229 T N 1.804 116.551 114.554 0.322 0.000 2.919 229 T HA 0.174 4.525 4.350 0.001 0.000 0.302 229 T C 0.159 175.004 174.700 0.242 0.000 1.031 229 T CA -0.389 61.876 62.100 0.275 0.000 1.127 229 T CB 0.462 69.463 68.868 0.223 0.000 0.952 229 T HN 0.427 nan 8.240 nan 0.000 0.540 230 R N 2.964 123.578 120.500 0.189 0.000 2.296 230 R HA 0.279 4.620 4.340 0.001 0.000 0.327 230 R C 0.922 177.335 176.300 0.189 0.000 1.137 230 R CA -0.271 55.898 56.100 0.115 0.000 1.020 230 R CB -0.023 30.275 30.300 -0.002 0.000 1.110 230 R HN 0.519 nan 8.270 nan 0.000 0.499 231 V N 3.800 123.829 119.914 0.192 0.000 2.469 231 V HA -0.280 3.841 4.120 0.001 0.000 0.251 231 V C 2.233 178.434 176.094 0.178 0.000 1.064 231 V CA 2.229 64.679 62.300 0.249 0.000 1.066 231 V CB -0.540 31.369 31.823 0.144 0.000 0.667 231 V HN 0.878 nan 8.190 nan 0.000 0.461 232 A N -0.321 122.530 122.820 0.051 0.000 2.125 232 A HA -0.114 4.207 4.320 0.001 0.000 0.219 232 A C 2.153 179.690 177.584 -0.078 0.000 1.156 232 A CA 1.411 53.444 52.037 -0.005 0.000 0.671 232 A CB -0.480 18.506 19.000 -0.024 0.000 0.794 232 A HN 0.563 nan 8.150 nan 0.000 0.459 233 L N -2.363 118.729 121.223 -0.218 0.000 2.156 233 L HA -0.132 4.209 4.340 0.001 0.000 0.208 233 L C 1.488 178.052 176.870 -0.509 0.000 1.095 233 L CA 1.023 55.559 54.840 -0.506 0.000 0.770 233 L CB -0.412 41.079 42.059 -0.946 0.000 0.914 233 L HN 0.575 nan 8.230 nan 0.000 0.439 234 Y N -2.524 117.820 120.300 0.074 0.000 2.555 234 Y HA 0.169 4.719 4.550 0.001 0.000 0.259 234 Y C 1.915 177.936 175.900 0.202 0.000 1.179 234 Y CA -0.411 57.790 58.100 0.168 0.000 1.230 234 Y CB -0.568 38.029 38.460 0.229 0.000 1.146 234 Y HN -0.206 nan 8.280 nan 0.000 0.526 235 V N 0.359 120.386 119.914 0.188 0.000 2.282 235 V HA -0.337 3.784 4.120 0.001 0.000 0.249 235 V C 1.737 177.878 176.094 0.079 0.000 1.057 235 V CA 2.397 64.761 62.300 0.108 0.000 1.032 235 V CB -0.247 31.602 31.823 0.044 0.000 0.645 235 V HN 0.376 nan 8.190 nan 0.000 0.447 236 D N -1.691 118.765 120.400 0.093 0.000 2.144 236 D HA -0.188 4.452 4.640 0.001 0.000 0.200 236 D C 1.672 178.028 176.300 0.094 0.000 0.978 236 D CA 1.204 55.246 54.000 0.070 0.000 0.833 236 D CB -0.256 40.587 40.800 0.072 0.000 0.961 236 D HN 0.695 nan 8.370 nan 0.000 0.470 237 W N 1.292 122.595 121.300 0.006 0.000 2.418 237 W HA 0.014 4.675 4.660 0.002 0.000 0.292 237 W C 1.875 178.352 176.519 -0.069 0.000 1.213 237 W CA 0.829 58.173 57.345 -0.001 0.000 1.283 237 W CB -0.374 29.132 29.460 0.076 0.000 1.119 237 W HN -0.133 nan 8.180 nan 0.000 0.542 238 I N 0.760 121.229 120.570 -0.168 0.000 2.142 238 I HA -0.310 3.861 4.170 0.001 0.000 0.240 238 I C 2.672 178.479 176.117 -0.518 0.000 1.078 238 I CA 1.536 62.538 61.300 -0.496 0.000 1.343 238 I CB -0.689 37.219 38.000 -0.154 0.000 1.046 238 I HN -0.077 nan 8.210 nan 0.000 0.405 239 R N 0.092 120.425 120.500 -0.279 0.000 2.096 239 R HA -0.138 4.203 4.340 0.001 0.000 0.235 239 R C 2.518 178.656 176.300 -0.271 0.000 1.127 239 R CA 1.536 57.495 56.100 -0.234 0.000 0.968 239 R CB -0.533 29.697 30.300 -0.118 0.000 0.861 239 R HN 0.279 nan 8.270 nan 0.000 0.440 240 S N -0.114 115.431 115.700 -0.258 0.000 2.382 240 S HA -0.129 4.342 4.470 0.001 0.000 0.228 240 S C 1.828 176.212 174.600 -0.360 0.000 1.027 240 S CA 1.717 59.779 58.200 -0.230 0.000 0.991 240 S CB -0.083 63.032 63.200 -0.141 0.000 0.823 240 S HN 0.295 nan 8.310 nan 0.000 0.469 241 T N 2.499 116.684 114.554 -0.615 0.000 2.812 241 T HA 0.137 4.488 4.350 0.001 0.000 0.264 241 T C 1.682 175.898 174.700 -0.805 0.000 1.042 241 T CA 1.055 62.654 62.100 -0.834 0.000 1.140 241 T CB -0.289 67.789 68.868 -1.316 0.000 0.870 241 T HN 0.315 nan 8.240 nan 0.000 0.445 242 L N 0.305 121.035 121.223 -0.822 0.000 2.187 242 L HA -0.052 4.289 4.340 0.001 0.000 0.213 242 L C 1.584 178.253 176.870 -0.335 0.000 1.100 242 L CA 1.083 55.485 54.840 -0.731 0.000 0.765 242 L CB -0.398 41.343 42.059 -0.530 0.000 0.904 242 L HN 0.169 nan 8.230 nan 0.000 0.437 243 R N 0.000 120.351 120.500 -0.249 0.000 2.786 243 R HA 0.000 4.341 4.340 0.001 0.000 0.208 243 R CA 0.000 56.029 56.100 -0.119 0.000 0.921 243 R CB 0.000 30.245 30.300 -0.091 0.000 0.687 243 R HN 0.000 nan 8.270 nan 0.000 0.535