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 1de7_1_K DATA FIRST_RESID 16 DATA SEQUENCE IVEGSDAEIG MSPWQVMLFR SPQELLcGAS LISDRWVLTA AHcLTENDLL DATA SEQUENCE VRIGKHSRTR YRNIEKISML EKIYIHPRYN WENLDRDIAL MKLKKPVAFS DATA SEQUENCE DYIHPVCLPD RETLLQAGYK GRVTGWGNLK ETXXGQPSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAYK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRDGKY GFYTHVFRLK KWIQKVIDQF G VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.152 176.117 0.058 0.000 1.063 16 I CA 0.000 61.338 61.300 0.064 0.000 1.566 16 I CB 0.000 38.022 38.000 0.037 0.000 1.214 17 V N 6.098 126.053 119.914 0.068 0.000 2.439 17 V HA 0.471 4.591 4.120 0.000 0.000 0.282 17 V C 0.888 177.022 176.094 0.066 0.000 1.039 17 V CA -0.272 62.065 62.300 0.061 0.000 0.913 17 V CB 1.298 33.158 31.823 0.062 0.000 0.983 17 V HN 0.858 nan 8.190 nan 0.000 0.460 18 E N 1.451 121.682 120.200 0.052 0.000 3.070 18 E HA -0.176 4.174 4.350 0.000 0.000 0.285 18 E C 0.666 177.298 176.600 0.053 0.000 0.972 18 E CA 1.036 57.466 56.400 0.050 0.000 0.915 18 E CB -1.247 28.489 29.700 0.059 0.000 1.466 18 E HN 1.002 nan 8.360 nan 0.000 0.432 19 G N 0.025 108.851 108.800 0.044 0.000 2.543 19 G HA2 0.634 4.594 3.960 0.000 0.000 0.267 19 G HA3 0.634 4.594 3.960 0.000 0.000 0.267 19 G C 0.048 174.956 174.900 0.013 0.000 1.406 19 G CA 0.444 45.562 45.100 0.031 0.000 1.048 19 G HN 0.368 nan 8.290 nan 0.000 0.548 20 S N -1.369 114.328 115.700 -0.005 0.000 2.607 20 S HA 0.468 4.938 4.470 0.000 0.000 0.273 20 S C -1.668 172.911 174.600 -0.035 0.000 1.148 20 S CA -0.928 57.266 58.200 -0.010 0.000 0.833 20 S CB 2.010 65.210 63.200 0.000 0.000 1.130 20 S HN 0.389 nan 8.310 nan 0.000 0.470 21 D N 1.654 122.037 120.400 -0.028 0.000 2.424 21 D HA 0.481 5.121 4.640 0.000 0.000 0.244 21 D C 0.548 176.825 176.300 -0.037 0.000 1.134 21 D CA 0.364 54.335 54.000 -0.048 0.000 0.881 21 D CB 0.925 41.722 40.800 -0.005 0.000 1.191 21 D HN 0.850 nan 8.370 nan 0.000 0.445 22 A N 2.942 125.712 122.820 -0.083 0.000 2.386 22 A HA 0.146 4.466 4.320 0.000 0.000 0.248 22 A C 0.564 178.216 177.584 0.113 0.000 1.082 22 A CA -0.313 51.700 52.037 -0.040 0.000 0.789 22 A CB 0.270 19.197 19.000 -0.121 0.000 1.025 22 A HN 0.534 nan 8.150 nan 0.000 0.490 23 E N 0.558 120.783 120.200 0.041 0.000 2.392 23 E HA 0.216 4.566 4.350 0.000 0.000 0.259 23 E C -0.228 176.379 176.600 0.013 0.000 1.108 23 E CA -0.536 55.882 56.400 0.030 0.000 0.916 23 E CB 0.476 30.162 29.700 -0.023 0.000 0.989 23 E HN 0.469 nan 8.360 nan 0.000 0.432 24 I N 1.809 122.330 120.570 -0.082 0.000 2.598 24 I HA 0.021 4.191 4.170 0.000 0.000 0.284 24 I C 1.461 177.546 176.117 -0.052 0.000 1.140 24 I CA 0.743 61.977 61.300 -0.111 0.000 1.420 24 I CB -0.529 37.397 38.000 -0.123 0.000 1.387 24 I HN 0.898 nan 8.210 nan 0.000 0.553 25 G N 5.402 114.188 108.800 -0.023 0.000 2.168 25 G HA2 -0.351 3.610 3.960 0.000 0.000 0.257 25 G HA3 -0.351 3.610 3.960 0.000 0.000 0.257 25 G C 0.966 175.715 174.900 -0.252 0.000 0.997 25 G CA 0.691 45.705 45.100 -0.143 0.000 0.708 25 G HN 0.662 nan 8.290 nan 0.000 0.520 26 M N -0.131 119.331 119.600 -0.229 0.000 2.254 26 M HA 0.176 4.656 4.480 0.000 0.000 0.265 26 M C 1.447 177.428 176.300 -0.532 0.000 1.066 26 M CA 1.945 57.063 55.300 -0.303 0.000 1.123 26 M CB 0.252 32.731 32.600 -0.201 0.000 1.388 26 M HN 0.379 nan 8.290 nan 0.000 0.425 27 S N 0.613 115.964 115.700 -0.582 0.000 2.112 27 S HA 0.350 4.820 4.470 0.000 0.000 0.151 27 S C -1.990 172.013 174.600 -0.994 0.000 1.723 27 S CA -1.335 56.306 58.200 -0.933 0.000 1.263 27 S CB 0.635 63.522 63.200 -0.523 0.000 1.194 27 S HN 0.234 nan 8.310 nan 0.000 0.419 28 P HA 0.070 nan 4.420 nan 0.000 0.237 28 P C 0.689 177.789 177.300 -0.334 0.000 1.178 28 P CA 0.191 62.970 63.100 -0.535 0.000 0.766 28 P CB -0.330 31.137 31.700 -0.389 0.000 0.876 29 W N -0.767 120.528 121.300 -0.010 0.000 3.180 29 W HA 0.359 5.019 4.660 -0.000 0.000 0.254 29 W C 0.583 177.135 176.519 0.055 0.000 1.318 29 W CA -0.631 56.718 57.345 0.006 0.000 1.608 29 W CB -1.440 28.012 29.460 -0.015 0.000 1.124 29 W HN -0.129 nan 8.180 nan 0.000 0.694 30 Q N 1.940 121.732 119.800 -0.014 0.000 2.286 30 Q HA 0.302 4.642 4.340 0.000 0.000 0.267 30 Q C -0.671 175.469 176.000 0.233 0.000 1.028 30 Q CA 0.147 56.018 55.803 0.114 0.000 0.901 30 Q CB 0.890 29.615 28.738 -0.021 0.000 1.183 30 Q HN 0.103 nan 8.270 nan 0.000 0.392 31 V N 5.070 125.152 119.914 0.281 0.000 2.715 31 V HA 0.469 4.589 4.120 0.000 0.000 0.310 31 V C -0.353 175.937 176.094 0.327 0.000 1.054 31 V CA -0.861 61.600 62.300 0.267 0.000 0.928 31 V CB 1.979 33.933 31.823 0.218 0.000 1.007 31 V HN 0.854 nan 8.190 nan 0.000 0.437 32 M N 4.271 124.014 119.600 0.238 0.000 2.114 32 M HA 0.510 4.990 4.480 0.000 0.000 0.332 32 M C -1.367 175.049 176.300 0.193 0.000 1.014 32 M CA -0.889 54.525 55.300 0.189 0.000 0.956 32 M CB 1.260 33.831 32.600 -0.049 0.000 1.551 32 M HN 0.595 nan 8.290 nan 0.000 0.427 33 L N 6.093 127.429 121.223 0.188 0.000 2.281 33 L HA 0.488 4.828 4.340 0.000 0.000 0.285 33 L C -1.922 175.040 176.870 0.153 0.000 1.074 33 L CA 0.557 55.491 54.840 0.157 0.000 0.817 33 L CB 0.382 42.502 42.059 0.102 0.000 1.168 33 L HN 0.616 nan 8.230 nan 0.000 0.434 34 F N 5.037 124.986 119.950 -0.001 0.000 2.539 34 F HA 0.530 5.057 4.527 0.000 0.000 0.318 34 F C 0.332 176.126 175.800 -0.011 0.000 1.135 34 F CA -0.632 57.358 58.000 -0.017 0.000 0.915 34 F CB 1.347 40.327 39.000 -0.033 0.000 1.176 34 F HN 0.540 nan 8.300 nan 0.000 0.440 35 R N 1.399 121.841 120.500 -0.096 0.000 2.611 35 R HA 0.358 4.698 4.340 0.000 0.000 0.243 35 R C -0.206 176.137 176.300 0.072 0.000 1.260 35 R CA -0.421 55.663 56.100 -0.027 0.000 1.095 35 R CB 0.872 31.110 30.300 -0.104 0.000 1.259 35 R HN 0.588 nan 8.270 nan 0.000 0.575 36 S N 1.665 117.381 115.700 0.027 0.000 2.481 36 S HA 0.149 4.620 4.470 0.000 0.000 0.282 36 S C -1.947 172.648 174.600 -0.007 0.000 1.243 36 S CA -1.344 56.862 58.200 0.010 0.000 1.078 36 S CB 0.278 63.483 63.200 0.008 0.000 0.916 36 S HN 0.328 nan 8.310 nan 0.000 0.495 37 P HA 0.064 nan 4.420 nan 0.000 0.271 37 P C -0.643 176.636 177.300 -0.034 0.000 1.220 37 P CA -0.369 62.719 63.100 -0.020 0.000 0.768 37 P CB 0.390 32.073 31.700 -0.028 0.000 0.848 38 Q N 2.935 122.737 119.800 0.003 0.000 2.318 38 Q HA -0.004 4.336 4.340 0.000 0.000 0.270 38 Q C -0.119 175.815 176.000 -0.111 0.000 1.237 38 Q CA 0.489 56.324 55.803 0.053 0.000 0.937 38 Q CB -0.026 28.799 28.738 0.146 0.000 1.375 38 Q HN 0.542 nan 8.270 nan 0.000 0.452 39 E N 2.825 122.752 120.200 -0.455 0.000 2.366 39 E HA 0.261 4.611 4.350 0.000 0.000 0.278 39 E C -1.436 174.396 176.600 -1.281 0.000 0.923 39 E CA -1.074 54.896 56.400 -0.717 0.000 0.761 39 E CB 0.777 30.282 29.700 -0.326 0.000 1.231 39 E HN 0.333 nan 8.360 nan 0.000 0.443 40 L N 3.813 124.409 121.223 -1.044 0.000 2.407 40 L HA 0.178 4.518 4.340 0.000 0.000 0.282 40 L C -0.099 176.611 176.870 -0.266 0.000 1.110 40 L CA 0.224 54.703 54.840 -0.601 0.000 0.863 40 L CB -0.013 41.908 42.059 -0.230 0.000 1.207 40 L HN 0.858 nan 8.230 nan 0.000 0.454 41 L N 3.743 124.853 121.223 -0.189 0.000 2.168 41 L HA 0.129 4.469 4.340 0.000 0.000 0.203 41 L C 0.547 177.414 176.870 -0.005 0.000 1.078 41 L CA 0.405 55.197 54.840 -0.079 0.000 0.780 41 L CB -0.007 42.015 42.059 -0.063 0.000 0.939 41 L HN 0.618 nan 8.230 nan 0.000 0.451 42 c N -2.110 116.509 118.600 0.033 0.000 3.295 42 c HA 0.606 5.176 4.570 0.000 0.000 0.341 42 c C 0.403 174.585 174.090 0.153 0.000 1.418 42 c CA -1.118 55.257 56.329 0.077 0.000 1.240 42 c CB 1.024 43.550 42.510 0.028 0.000 1.562 42 c HN 0.397 nan 8.230 nan 0.000 0.457 43 G N 0.083 108.991 108.800 0.179 0.000 2.522 43 G HA2 0.842 4.802 3.960 0.000 0.000 0.304 43 G HA3 0.842 4.802 3.960 0.000 0.000 0.304 43 G C -0.641 174.373 174.900 0.190 0.000 1.210 43 G CA 0.465 45.706 45.100 0.236 0.000 0.960 43 G HN 1.592 nan 8.290 nan 0.000 0.497 44 A N -0.790 122.162 122.820 0.221 0.000 2.536 44 A HA 0.849 5.169 4.320 0.000 0.000 0.293 44 A C -0.416 177.307 177.584 0.232 0.000 1.119 44 A CA 0.112 52.270 52.037 0.203 0.000 0.654 44 A CB 1.085 20.197 19.000 0.186 0.000 1.291 44 A HN 2.064 nan 8.150 nan 0.000 0.439 45 S N -0.525 115.313 115.700 0.230 0.000 2.549 45 S HA 0.672 5.142 4.470 0.000 0.000 0.280 45 S C -1.184 173.561 174.600 0.241 0.000 1.109 45 S CA -0.564 57.793 58.200 0.262 0.000 0.905 45 S CB 1.416 64.766 63.200 0.251 0.000 1.081 45 S HN 1.708 nan 8.310 nan 0.000 0.477 46 L N 3.431 124.812 121.223 0.265 0.000 2.281 46 L HA 0.530 4.870 4.340 0.000 0.000 0.285 46 L C 0.565 177.537 176.870 0.171 0.000 1.074 46 L CA -0.265 54.709 54.840 0.223 0.000 0.817 46 L CB 0.434 42.621 42.059 0.213 0.000 1.168 46 L HN 0.864 nan 8.230 nan 0.000 0.434 47 I N 0.086 120.756 120.570 0.167 0.000 4.082 47 I HA 0.444 4.615 4.170 0.000 0.000 0.337 47 I C 0.254 176.447 176.117 0.127 0.000 1.352 47 I CA 0.003 61.367 61.300 0.108 0.000 1.097 47 I CB 0.246 38.304 38.000 0.097 0.000 1.048 47 I HN 0.502 nan 8.210 nan 0.000 0.393 48 S N 0.919 116.750 115.700 0.219 0.000 2.703 48 S HA 0.159 4.629 4.470 0.000 0.000 0.273 48 S C -0.323 174.530 174.600 0.421 0.000 1.178 48 S CA 0.001 58.381 58.200 0.301 0.000 0.838 48 S CB 1.468 64.890 63.200 0.370 0.000 1.178 48 S HN 0.404 nan 8.310 nan 0.000 0.494 49 D N 0.284 120.921 120.400 0.395 0.000 2.269 49 D HA -0.003 4.637 4.640 0.000 0.000 0.208 49 D C 1.176 177.527 176.300 0.085 0.000 0.963 49 D CA 0.868 54.974 54.000 0.176 0.000 0.864 49 D CB 0.149 40.862 40.800 -0.145 0.000 0.936 49 D HN 0.101 nan 8.370 nan 0.000 0.505 50 R N -1.541 119.002 120.500 0.072 0.000 2.487 50 R HA 0.213 4.554 4.340 0.000 0.000 0.272 50 R C -0.729 175.390 176.300 -0.301 0.000 0.928 50 R CA -0.146 55.870 56.100 -0.140 0.000 1.077 50 R CB 0.353 30.503 30.300 -0.251 0.000 1.265 50 R HN 0.183 nan 8.270 nan 0.000 0.537 51 W N 0.318 121.669 121.300 0.085 0.000 2.656 51 W HA 0.492 5.152 4.660 0.000 0.000 0.327 51 W C -0.515 176.062 176.519 0.097 0.000 1.041 51 W CA -0.671 56.719 57.345 0.076 0.000 1.229 51 W CB 1.807 31.287 29.460 0.033 0.000 1.397 51 W HN -0.416 nan 8.180 nan 0.000 0.479 52 V N 4.707 124.830 119.914 0.348 0.000 2.604 52 V HA 0.433 4.553 4.120 0.000 0.000 0.305 52 V C -0.228 176.032 176.094 0.278 0.000 1.043 52 V CA -1.093 61.367 62.300 0.267 0.000 0.888 52 V CB 1.739 33.683 31.823 0.201 0.000 0.995 52 V HN 0.425 nan 8.190 nan 0.000 0.429 53 L N 3.208 124.574 121.223 0.238 0.000 2.325 53 L HA 0.734 5.074 4.340 0.000 0.000 0.279 53 L C 0.231 177.222 176.870 0.202 0.000 1.054 53 L CA 0.287 55.264 54.840 0.228 0.000 0.804 53 L CB 1.993 44.176 42.059 0.207 0.000 1.200 53 L HN 0.834 nan 8.230 nan 0.000 0.436 54 T N 1.545 116.210 114.554 0.186 0.000 2.671 54 T HA 0.646 4.996 4.350 0.000 0.000 0.300 54 T C -1.308 173.444 174.700 0.088 0.000 1.238 54 T CA -0.247 61.931 62.100 0.130 0.000 1.020 54 T CB 1.576 70.506 68.868 0.103 0.000 1.503 54 T HN 0.623 nan 8.240 nan 0.000 0.497 55 A N 0.637 123.460 122.820 0.006 0.000 2.327 55 A HA 0.707 5.027 4.320 0.000 0.000 0.283 55 A C 1.452 178.928 177.584 -0.179 0.000 1.127 55 A CA 0.265 52.257 52.037 -0.074 0.000 0.810 55 A CB 0.276 19.203 19.000 -0.122 0.000 1.066 55 A HN 1.171 nan 8.150 nan 0.000 0.492 56 A N 1.234 123.887 122.820 -0.279 0.000 2.019 56 A HA -0.146 4.174 4.320 0.000 0.000 0.219 56 A C 1.754 179.117 177.584 -0.367 0.000 1.164 56 A CA 1.721 53.475 52.037 -0.471 0.000 0.644 56 A CB -0.941 17.408 19.000 -1.086 0.000 0.805 56 A HN 1.077 nan 8.150 nan 0.000 0.449 57 H N -1.919 117.043 119.070 -0.180 0.000 2.524 57 H HA -0.054 4.502 4.556 0.000 0.000 0.282 57 H C 1.727 177.077 175.328 0.038 0.000 1.016 57 H CA 1.272 57.363 56.048 0.072 0.000 1.270 57 H CB -0.753 29.120 29.762 0.185 0.000 1.394 57 H HN 0.419 nan 8.280 nan 0.000 0.568 58 c N 1.292 119.706 118.600 -0.309 0.000 2.432 58 c HA 0.152 4.722 4.570 0.000 0.000 0.282 58 c C 1.495 175.555 174.090 -0.050 0.000 1.388 58 c CA 0.005 56.233 56.329 -0.169 0.000 1.777 58 c CB -0.825 41.581 42.510 -0.172 0.000 1.882 58 c HN 0.354 nan 8.230 nan 0.000 0.520 59 L N -0.168 121.032 121.223 -0.038 0.000 2.332 59 L HA 0.341 4.681 4.340 0.000 0.000 0.269 59 L C 0.418 177.294 176.870 0.010 0.000 1.016 59 L CA -0.262 54.574 54.840 -0.006 0.000 0.809 59 L CB 0.962 43.023 42.059 0.004 0.000 1.280 59 L HN -0.058 nan 8.230 nan 0.000 0.447 60 T N -0.365 114.185 114.554 -0.007 0.000 2.860 60 T HA 0.030 4.380 4.350 0.000 0.000 0.299 60 T C 0.883 175.579 174.700 -0.008 0.000 1.045 60 T CA -0.453 61.641 62.100 -0.011 0.000 1.071 60 T CB 0.970 69.831 68.868 -0.011 0.000 0.985 60 T HN 0.527 nan 8.240 nan 0.000 0.537 61 E N 1.151 121.342 120.200 -0.017 0.000 2.204 61 E HA -0.104 4.246 4.350 0.000 0.000 0.195 61 E C 1.627 178.223 176.600 -0.008 0.000 0.990 61 E CA 1.195 57.586 56.400 -0.016 0.000 0.821 61 E CB -0.269 29.410 29.700 -0.035 0.000 0.750 61 E HN 0.600 nan 8.360 nan 0.000 0.477 62 N N 0.255 118.950 118.700 -0.009 0.000 2.424 62 N HA -0.049 4.691 4.740 0.000 0.000 0.178 62 N C 0.485 175.996 175.510 0.002 0.000 1.060 62 N CA 0.500 53.547 53.050 -0.005 0.000 0.901 62 N CB 0.299 38.781 38.487 -0.009 0.000 0.979 62 N HN 0.054 nan 8.380 nan 0.000 0.451 63 D N 0.404 120.806 120.400 0.003 0.000 2.347 63 D HA 0.074 4.714 4.640 0.000 0.000 0.215 63 D C 0.190 176.502 176.300 0.021 0.000 0.976 63 D CA 0.728 54.732 54.000 0.007 0.000 0.884 63 D CB 0.467 41.267 40.800 0.000 0.000 0.915 63 D HN 0.248 nan 8.370 nan 0.000 0.526 64 L N 0.092 121.332 121.223 0.028 0.000 2.350 64 L HA 0.508 4.848 4.340 0.000 0.000 0.260 64 L C -0.995 175.910 176.870 0.059 0.000 1.015 64 L CA -1.211 53.659 54.840 0.051 0.000 0.821 64 L CB 2.012 44.097 42.059 0.044 0.000 1.370 64 L HN -0.233 nan 8.230 nan 0.000 0.416 65 L N 0.311 121.591 121.223 0.094 0.000 2.403 65 L HA 0.900 5.240 4.340 0.000 0.000 0.253 65 L C -0.553 176.378 176.870 0.102 0.000 1.045 65 L CA -1.021 53.865 54.840 0.076 0.000 0.845 65 L CB 1.322 43.410 42.059 0.049 0.000 1.447 65 L HN 0.304 nan 8.230 nan 0.000 0.411 66 V N -1.487 118.469 119.914 0.071 0.000 2.581 66 V HA 0.789 4.909 4.120 0.000 0.000 0.303 66 V C -0.454 175.660 176.094 0.034 0.000 1.041 66 V CA -0.742 61.606 62.300 0.081 0.000 0.907 66 V CB 1.614 33.494 31.823 0.096 0.000 0.994 66 V HN 0.796 nan 8.190 nan 0.000 0.442 67 R N 4.580 125.087 120.500 0.012 0.000 2.337 67 R HA 0.717 5.057 4.340 0.000 0.000 0.319 67 R C -1.032 175.280 176.300 0.019 0.000 0.954 67 R CA -0.463 55.609 56.100 -0.047 0.000 0.840 67 R CB 1.673 31.855 30.300 -0.198 0.000 1.164 67 R HN 0.758 nan 8.270 nan 0.000 0.472 68 I N 0.679 121.278 120.570 0.048 0.000 2.525 68 I HA 0.446 4.616 4.170 0.000 0.000 0.301 68 I C 1.093 177.263 176.117 0.088 0.000 0.992 68 I CA -0.401 60.959 61.300 0.101 0.000 1.162 68 I CB 1.964 40.038 38.000 0.124 0.000 1.332 68 I HN 0.893 nan 8.210 nan 0.000 0.458 69 G N 3.347 112.222 108.800 0.125 0.000 2.176 69 G HA2 -0.199 3.761 3.960 0.000 0.000 0.232 69 G HA3 -0.199 3.761 3.960 0.000 0.000 0.232 69 G C 0.130 175.086 174.900 0.093 0.000 0.986 69 G CA -0.474 44.698 45.100 0.121 0.000 0.643 69 G HN 0.569 nan 8.290 nan 0.000 0.522 70 K N -0.512 119.984 120.400 0.160 0.000 2.098 70 K HA 0.547 4.867 4.320 0.000 0.000 0.257 70 K C 0.834 177.697 176.600 0.438 0.000 0.999 70 K CA -0.510 55.899 56.287 0.204 0.000 0.924 70 K CB 1.234 33.780 32.500 0.077 0.000 1.028 70 K HN 0.316 nan 8.250 nan 0.000 0.466 71 H N -0.240 118.986 119.070 0.261 0.000 2.179 71 H HA 0.070 4.626 4.556 0.000 0.000 0.246 71 H C 0.165 175.749 175.328 0.426 0.000 0.904 71 H CA 0.071 56.278 56.048 0.264 0.000 1.113 71 H CB 0.896 30.705 29.762 0.079 0.000 1.396 71 H HN 0.528 nan 8.280 nan 0.000 0.484 72 S N 0.877 116.753 115.700 0.293 0.000 2.564 72 S HA 0.079 4.549 4.470 0.000 0.000 0.278 72 S C 1.336 175.965 174.600 0.048 0.000 1.333 72 S CA -0.371 57.938 58.200 0.182 0.000 1.048 72 S CB 1.356 64.612 63.200 0.094 0.000 0.900 72 S HN 0.520 nan 8.310 nan 0.000 0.505 73 R N 1.688 122.185 120.500 -0.005 0.000 2.092 73 R HA -0.068 4.272 4.340 0.000 0.000 0.231 73 R C 1.784 177.972 176.300 -0.187 0.000 1.119 73 R CA 2.123 58.032 56.100 -0.318 0.000 0.970 73 R CB -0.514 29.762 30.300 -0.040 0.000 0.864 73 R HN 0.859 nan 8.270 nan 0.000 0.440 74 T N -2.656 111.863 114.554 -0.059 0.000 3.038 74 T HA 0.232 4.582 4.350 0.000 0.000 0.244 74 T C 0.825 175.519 174.700 -0.012 0.000 1.016 74 T CA -0.381 61.712 62.100 -0.013 0.000 1.098 74 T CB 0.083 68.962 68.868 0.019 0.000 0.954 74 T HN 0.045 nan 8.240 nan 0.000 0.469 75 R N 0.904 121.398 120.500 -0.011 0.000 2.543 75 R HA 0.447 4.787 4.340 0.000 0.000 0.277 75 R C -0.454 175.838 176.300 -0.014 0.000 1.074 75 R CA -0.552 55.550 56.100 0.002 0.000 1.076 75 R CB 0.316 30.617 30.300 0.001 0.000 0.993 75 R HN 0.375 nan 8.270 nan 0.000 0.459 76 Y N 1.524 121.777 120.300 -0.078 0.000 2.286 76 Y HA 0.384 4.935 4.550 0.000 0.000 0.347 76 Y C -0.227 175.627 175.900 -0.076 0.000 1.351 76 Y CA -0.337 57.707 58.100 -0.094 0.000 1.640 76 Y CB 0.832 39.236 38.460 -0.094 0.000 1.560 76 Y HN 0.446 nan 8.280 nan 0.000 0.574 77 R N 1.749 121.958 120.500 -0.485 0.000 2.647 77 R HA 0.218 4.558 4.340 0.000 0.000 0.260 77 R C -1.090 175.100 176.300 -0.183 0.000 1.154 77 R CA -0.218 55.723 56.100 -0.266 0.000 1.029 77 R CB -0.479 29.799 30.300 -0.036 0.000 1.262 77 R HN 0.836 nan 8.270 nan 0.000 0.437 78 N N 2.027 120.649 118.700 -0.130 0.000 2.955 78 N HA -0.266 4.474 4.740 0.000 0.000 0.230 78 N C 0.587 176.028 175.510 -0.116 0.000 0.891 78 N CA 1.562 54.564 53.050 -0.080 0.000 1.002 78 N CB -1.074 37.389 38.487 -0.040 0.000 1.063 78 N HN 0.573 nan 8.380 nan 0.000 0.601 79 I N 0.690 121.109 120.570 -0.251 0.000 2.594 79 I HA -0.038 4.132 4.170 0.000 0.000 0.237 79 I C 1.383 177.376 176.117 -0.207 0.000 1.071 79 I CA 0.466 61.529 61.300 -0.394 0.000 1.427 79 I CB -0.102 37.542 38.000 -0.594 0.000 1.218 79 I HN 0.230 nan 8.210 nan 0.000 0.444 80 E N 2.374 122.431 120.200 -0.240 0.000 2.345 80 E HA 0.274 4.624 4.350 0.000 0.000 0.259 80 E C -0.771 175.793 176.600 -0.060 0.000 1.117 80 E CA -0.594 55.721 56.400 -0.143 0.000 0.913 80 E CB 0.932 30.508 29.700 -0.206 0.000 1.057 80 E HN -0.031 nan 8.360 nan 0.000 0.432 81 K N 2.148 122.548 120.400 -0.000 0.000 2.471 81 K HA 0.403 4.723 4.320 0.000 0.000 0.252 81 K C -0.837 175.780 176.600 0.030 0.000 0.938 81 K CA -0.620 55.687 56.287 0.034 0.000 0.796 81 K CB 1.766 34.297 32.500 0.052 0.000 1.161 81 K HN 0.563 nan 8.250 nan 0.000 0.425 82 I N 2.030 122.621 120.570 0.036 0.000 2.304 82 I HA 0.155 4.325 4.170 0.000 0.000 0.291 82 I C 0.051 176.174 176.117 0.010 0.000 1.018 82 I CA -0.037 61.268 61.300 0.008 0.000 1.260 82 I CB 1.245 39.243 38.000 -0.003 0.000 1.390 82 I HN 0.335 nan 8.210 nan 0.000 0.475 83 S N 6.860 122.568 115.700 0.014 0.000 2.532 83 S HA 0.654 5.124 4.470 0.000 0.000 0.301 83 S C -0.361 174.244 174.600 0.009 0.000 1.083 83 S CA -0.830 57.377 58.200 0.012 0.000 1.025 83 S CB 1.850 65.063 63.200 0.022 0.000 1.056 83 S HN 0.367 nan 8.310 nan 0.000 0.494 84 M N 2.155 121.753 119.600 -0.003 0.000 2.537 84 M HA 0.495 4.975 4.480 0.000 0.000 0.324 84 M C -1.103 175.188 176.300 -0.015 0.000 1.187 84 M CA -0.932 54.365 55.300 -0.005 0.000 0.993 84 M CB 0.768 33.361 32.600 -0.012 0.000 1.666 84 M HN 0.368 nan 8.290 nan 0.000 0.461 85 L N 1.512 122.728 121.223 -0.011 0.000 2.276 85 L HA 0.230 4.570 4.340 0.000 0.000 0.286 85 L C 1.457 178.302 176.870 -0.042 0.000 1.061 85 L CA 0.430 55.256 54.840 -0.023 0.000 0.807 85 L CB 0.359 42.417 42.059 -0.002 0.000 1.177 85 L HN 0.777 nan 8.230 nan 0.000 0.429 86 E N 1.991 122.149 120.200 -0.068 0.000 2.060 86 E HA -0.040 4.310 4.350 0.000 0.000 0.189 86 E C -0.008 176.539 176.600 -0.088 0.000 0.974 86 E CA 0.751 57.106 56.400 -0.076 0.000 0.808 86 E CB 0.518 30.161 29.700 -0.096 0.000 0.768 86 E HN 0.373 nan 8.360 nan 0.000 0.453 87 K N 0.259 120.596 120.400 -0.105 0.000 2.550 87 K HA 0.356 4.676 4.320 0.000 0.000 0.252 87 K C -1.548 174.953 176.600 -0.164 0.000 0.943 87 K CA -0.275 55.896 56.287 -0.193 0.000 0.806 87 K CB 1.249 33.573 32.500 -0.293 0.000 1.289 87 K HN -0.014 nan 8.250 nan 0.000 0.435 88 I N 4.377 124.839 120.570 -0.181 0.000 2.472 88 I HA 0.293 4.463 4.170 0.000 0.000 0.290 88 I C -0.673 175.345 176.117 -0.165 0.000 1.016 88 I CA -0.614 60.660 61.300 -0.043 0.000 1.348 88 I CB 0.631 38.631 38.000 0.001 0.000 1.417 88 I HN 0.551 nan 8.210 nan 0.000 0.521 89 Y N 5.941 126.372 120.300 0.219 0.000 2.344 89 Y HA 0.468 5.019 4.550 0.000 0.000 0.328 89 Y C -0.164 175.954 175.900 0.363 0.000 1.067 89 Y CA -0.507 57.757 58.100 0.273 0.000 1.247 89 Y CB 0.833 39.462 38.460 0.282 0.000 1.113 89 Y HN 0.316 nan 8.280 nan 0.000 0.465 90 I N 3.035 123.835 120.570 0.382 0.000 2.532 90 I HA 0.126 4.296 4.170 0.000 0.000 0.292 90 I C 0.640 176.900 176.117 0.238 0.000 1.014 90 I CA -0.784 60.676 61.300 0.267 0.000 1.340 90 I CB 0.664 38.765 38.000 0.168 0.000 1.422 90 I HN 0.586 nan 8.210 nan 0.000 0.528 91 H N 8.383 127.364 119.070 -0.149 0.000 3.070 91 H HA 0.034 4.590 4.556 0.000 0.000 0.313 91 H C -1.628 173.651 175.328 -0.082 0.000 0.997 91 H CA -1.359 54.392 56.048 -0.496 0.000 1.438 91 H CB 1.179 30.425 29.762 -0.859 0.000 1.455 91 H HN 0.366 nan 8.280 nan 0.000 0.575 92 P HA -0.137 nan 4.420 nan 0.000 0.219 92 P C 0.413 177.826 177.300 0.188 0.000 1.146 92 P CA 1.286 64.443 63.100 0.095 0.000 0.808 92 P CB 0.285 32.010 31.700 0.042 0.000 0.779 93 R N -1.681 119.045 120.500 0.376 0.000 2.586 93 R HA 0.134 4.475 4.340 0.000 0.000 0.336 93 R C 0.160 176.517 176.300 0.095 0.000 1.060 93 R CA -0.708 55.506 56.100 0.191 0.000 1.079 93 R CB -0.386 29.995 30.300 0.134 0.000 1.317 93 R HN 0.112 nan 8.270 nan 0.000 0.568 94 Y N 2.261 122.588 120.300 0.045 0.000 2.677 94 Y HA -0.017 4.533 4.550 0.000 0.000 0.335 94 Y C -0.120 175.787 175.900 0.011 0.000 1.162 94 Y CA -0.636 57.472 58.100 0.013 0.000 1.483 94 Y CB 0.086 38.605 38.460 0.098 0.000 1.209 94 Y HN -0.051 nan 8.280 nan 0.000 0.528 95 N N 8.485 126.995 118.700 -0.317 0.000 2.817 95 N HA 0.041 4.782 4.740 0.000 0.000 0.234 95 N C 0.036 175.188 175.510 -0.597 0.000 1.066 95 N CA -0.695 52.057 53.050 -0.497 0.000 0.926 95 N CB -0.101 38.203 38.487 -0.305 0.000 1.176 95 N HN 0.845 nan 8.380 nan 0.000 0.506 96 W N 3.294 124.133 121.300 -0.769 0.000 3.435 96 W HA 0.113 4.773 4.660 0.000 0.000 0.303 96 W C 0.878 177.218 176.519 -0.299 0.000 1.297 96 W CA -0.461 56.552 57.345 -0.553 0.000 1.638 96 W CB -0.847 28.299 29.460 -0.524 0.000 1.015 96 W HN 0.580 nan 8.180 nan 0.000 0.760 97 E N 3.067 123.059 120.200 -0.347 0.000 2.571 97 E HA -0.407 3.943 4.350 0.000 0.000 0.249 97 E C 1.299 177.721 176.600 -0.296 0.000 1.061 97 E CA 3.379 59.614 56.400 -0.275 0.000 1.264 97 E CB -0.428 29.127 29.700 -0.242 0.000 1.145 97 E HN 0.462 nan 8.360 nan 0.000 0.484 98 N N -1.576 116.938 118.700 -0.309 0.000 2.036 98 N HA 0.052 4.792 4.740 0.000 0.000 0.228 98 N C 0.253 175.533 175.510 -0.384 0.000 1.368 98 N CA 0.600 53.420 53.050 -0.383 0.000 0.846 98 N CB -0.014 38.321 38.487 -0.252 0.000 1.145 98 N HN 0.337 nan 8.380 nan 0.000 0.502 99 L N 0.405 121.489 121.223 -0.233 0.000 3.898 99 L HA -0.210 4.131 4.340 0.000 0.000 0.407 99 L C -0.703 176.241 176.870 0.123 0.000 1.207 99 L CA 0.605 55.436 54.840 -0.015 0.000 0.931 99 L CB -1.724 40.313 42.059 -0.038 0.000 2.014 99 L HN 0.207 nan 8.230 nan 0.000 0.858 100 D N 1.398 121.816 120.400 0.029 0.000 2.389 100 D HA 0.284 4.924 4.640 0.000 0.000 0.247 100 D C 0.864 177.197 176.300 0.056 0.000 1.128 100 D CA 0.269 54.293 54.000 0.041 0.000 0.884 100 D CB 0.456 41.235 40.800 -0.035 0.000 1.194 100 D HN 0.207 nan 8.370 nan 0.000 0.441 101 R N 1.796 122.294 120.500 -0.003 0.000 3.332 101 R HA -0.201 4.140 4.340 0.000 0.000 0.263 101 R C -0.702 175.599 176.300 0.001 0.000 1.053 101 R CA 0.458 56.472 56.100 -0.144 0.000 0.705 101 R CB -1.642 28.331 30.300 -0.545 0.000 1.166 101 R HN 0.418 nan 8.270 nan 0.000 0.427 102 D N 1.408 121.872 120.400 0.107 0.000 2.600 102 D HA 0.275 4.915 4.640 0.000 0.000 0.226 102 D C -0.239 176.039 176.300 -0.037 0.000 1.119 102 D CA 0.207 54.236 54.000 0.049 0.000 1.051 102 D CB 0.063 41.010 40.800 0.244 0.000 1.106 102 D HN 0.404 nan 8.370 nan 0.000 0.491 103 I N 0.941 121.429 120.570 -0.135 0.000 2.692 103 I HA 0.638 4.808 4.170 0.000 0.000 0.293 103 I C -1.757 174.339 176.117 -0.035 0.000 1.200 103 I CA -0.596 60.684 61.300 -0.033 0.000 1.036 103 I CB 1.703 39.721 38.000 0.029 0.000 1.258 103 I HN 0.231 nan 8.210 nan 0.000 0.421 104 A N 6.636 129.563 122.820 0.178 0.000 2.549 104 A HA 0.787 5.107 4.320 0.000 0.000 0.297 104 A C -2.366 175.470 177.584 0.421 0.000 1.061 104 A CA -0.444 51.793 52.037 0.334 0.000 0.690 104 A CB 1.857 20.951 19.000 0.157 0.000 1.287 104 A HN 0.512 nan 8.150 nan 0.000 0.402 105 L N 1.864 123.402 121.223 0.525 0.000 2.341 105 L HA 0.756 5.096 4.340 0.000 0.000 0.278 105 L C -0.552 176.648 176.870 0.549 0.000 1.005 105 L CA -0.327 54.787 54.840 0.456 0.000 0.818 105 L CB 1.234 43.431 42.059 0.229 0.000 1.259 105 L HN 0.779 nan 8.230 nan 0.000 0.418 106 M N 4.570 124.446 119.600 0.461 0.000 2.190 106 M HA 0.423 4.903 4.480 0.000 0.000 0.312 106 M C -0.496 175.895 176.300 0.151 0.000 0.990 106 M CA -0.551 54.932 55.300 0.304 0.000 0.927 106 M CB 2.019 34.729 32.600 0.183 0.000 1.571 106 M HN 0.405 nan 8.290 nan 0.000 0.427 107 K N 3.839 124.196 120.400 -0.072 0.000 2.201 107 K HA 0.584 4.904 4.320 0.000 0.000 0.278 107 K C -1.103 175.334 176.600 -0.272 0.000 1.027 107 K CA -0.439 55.527 56.287 -0.535 0.000 0.909 107 K CB 0.985 33.062 32.500 -0.706 0.000 1.062 107 K HN 0.710 nan 8.250 nan 0.000 0.465 108 L N 4.420 125.485 121.223 -0.264 0.000 2.418 108 L HA 0.184 4.524 4.340 0.000 0.000 0.265 108 L C 1.501 178.290 176.870 -0.135 0.000 1.143 108 L CA -0.334 54.423 54.840 -0.138 0.000 0.809 108 L CB 0.887 42.895 42.059 -0.085 0.000 1.124 108 L HN 0.706 nan 8.230 nan 0.000 0.456 109 K N 0.993 121.343 120.400 -0.083 0.000 2.057 109 K HA -0.032 4.288 4.320 0.000 0.000 0.206 109 K C 0.018 176.580 176.600 -0.065 0.000 1.050 109 K CA 1.320 57.566 56.287 -0.069 0.000 0.935 109 K CB 0.101 32.573 32.500 -0.046 0.000 0.715 109 K HN 0.478 nan 8.250 nan 0.000 0.439 110 K N 1.044 121.410 120.400 -0.058 0.000 2.316 110 K HA 0.272 4.592 4.320 0.000 0.000 0.251 110 K C -2.715 173.848 176.600 -0.061 0.000 0.934 110 K CA -2.253 54.002 56.287 -0.054 0.000 0.802 110 K CB 1.848 34.325 32.500 -0.039 0.000 1.171 110 K HN -0.128 nan 8.250 nan 0.000 0.426 111 P HA -0.042 nan 4.420 nan 0.000 0.266 111 P C -0.182 177.062 177.300 -0.094 0.000 1.215 111 P CA -0.186 62.864 63.100 -0.084 0.000 0.763 111 P CB 0.767 32.408 31.700 -0.098 0.000 0.806 112 V N 3.985 123.858 119.914 -0.067 0.000 2.686 112 V HA 0.346 4.466 4.120 0.000 0.000 0.295 112 V C 0.346 176.328 176.094 -0.186 0.000 1.055 112 V CA -0.319 61.954 62.300 -0.044 0.000 1.050 112 V CB 0.665 32.529 31.823 0.068 0.000 0.984 112 V HN 0.736 nan 8.190 nan 0.000 0.482 113 A N 6.914 129.665 122.820 -0.115 0.000 2.366 113 A HA 0.634 4.954 4.320 0.000 0.000 0.272 113 A C -0.506 177.088 177.584 0.016 0.000 1.135 113 A CA -0.381 51.560 52.037 -0.160 0.000 0.804 113 A CB -0.013 18.955 19.000 -0.054 0.000 1.064 113 A HN 0.672 nan 8.150 nan 0.000 0.499 114 F N 1.857 121.841 119.950 0.057 0.000 2.429 114 F HA 0.476 5.004 4.527 0.001 0.000 0.348 114 F C 1.276 177.119 175.800 0.072 0.000 1.109 114 F CA -0.257 57.789 58.000 0.078 0.000 1.232 114 F CB 1.065 40.124 39.000 0.098 0.000 1.157 114 F HN 0.721 nan 8.300 nan 0.000 0.564 115 S N 0.227 116.087 115.700 0.268 0.000 2.998 115 S HA 0.395 4.865 4.470 0.000 0.000 0.323 115 S C 0.272 174.861 174.600 -0.018 0.000 1.141 115 S CA -0.677 57.596 58.200 0.121 0.000 0.873 115 S CB 1.062 64.354 63.200 0.154 0.000 1.315 115 S HN 0.356 nan 8.310 nan 0.000 0.637 116 D N -0.027 120.225 120.400 -0.246 0.000 2.310 116 D HA 0.077 4.717 4.640 0.000 0.000 0.212 116 D C 0.698 176.599 176.300 -0.665 0.000 0.965 116 D CA 1.277 54.967 54.000 -0.518 0.000 0.879 116 D CB -0.282 40.080 40.800 -0.731 0.000 0.921 116 D HN 0.571 nan 8.370 nan 0.000 0.510 117 Y N -0.633 119.656 120.300 -0.019 0.000 2.442 117 Y HA 0.365 4.915 4.550 0.000 0.000 0.250 117 Y C 0.690 176.579 175.900 -0.018 0.000 1.113 117 Y CA -0.225 57.851 58.100 -0.040 0.000 1.273 117 Y CB 0.825 39.269 38.460 -0.026 0.000 1.138 117 Y HN -0.189 nan 8.280 nan 0.000 0.522 118 I N 0.399 121.050 120.570 0.134 0.000 2.439 118 I HA 0.360 4.530 4.170 0.000 0.000 0.285 118 I C -1.285 174.906 176.117 0.123 0.000 1.021 118 I CA -0.543 60.854 61.300 0.161 0.000 1.091 118 I CB 1.565 39.720 38.000 0.258 0.000 1.242 118 I HN 0.012 nan 8.210 nan 0.000 0.439 119 H N 7.174 126.162 119.070 -0.137 0.000 3.123 119 H HA 0.394 4.950 4.556 0.000 0.000 0.346 119 H C -2.946 172.291 175.328 -0.152 0.000 1.138 119 H CA -1.064 54.778 56.048 -0.343 0.000 1.273 119 H CB 3.030 32.688 29.762 -0.174 0.000 1.926 119 H HN 0.210 nan 8.280 nan 0.000 0.524 120 P HA 0.092 nan 4.420 nan 0.000 0.279 120 P C -0.293 176.991 177.300 -0.026 0.000 1.239 120 P CA -0.262 62.710 63.100 -0.214 0.000 0.789 120 P CB 1.788 33.294 31.700 -0.323 0.000 0.933 121 V N 3.573 123.442 119.914 -0.075 0.000 3.133 121 V HA 0.109 4.229 4.120 0.000 0.000 0.305 121 V C 0.095 175.984 176.094 -0.341 0.000 1.084 121 V CA -0.170 61.795 62.300 -0.559 0.000 1.089 121 V CB 0.802 31.982 31.823 -1.072 0.000 1.073 121 V HN 0.700 nan 8.190 nan 0.000 0.477 122 C N 5.254 124.297 119.300 -0.429 0.000 2.466 122 C HA 0.465 4.925 4.460 0.000 0.000 0.379 122 C C 0.257 175.157 174.990 -0.150 0.000 1.251 122 C CA -0.959 57.848 59.018 -0.351 0.000 2.263 122 C CB -0.114 27.176 27.740 -0.749 0.000 2.511 122 C HN 0.714 nan 8.230 nan 0.000 0.573 123 L N 4.938 126.162 121.223 0.002 0.000 2.371 123 L HA 0.322 4.662 4.340 0.000 0.000 0.272 123 L C -1.778 175.282 176.870 0.315 0.000 1.124 123 L CA -1.259 53.666 54.840 0.140 0.000 0.816 123 L CB 0.599 42.721 42.059 0.106 0.000 1.129 123 L HN 0.458 nan 8.230 nan 0.000 0.448 124 P HA 0.028 nan 4.420 nan 0.000 0.271 124 P C -1.097 176.356 177.300 0.255 0.000 1.226 124 P CA -0.303 62.951 63.100 0.257 0.000 0.765 124 P CB 0.536 32.325 31.700 0.149 0.000 0.835 125 D N 3.203 123.658 120.400 0.091 0.000 2.411 125 D HA 0.054 4.694 4.640 0.000 0.000 0.251 125 D C 1.197 177.369 176.300 -0.213 0.000 1.201 125 D CA -0.688 53.360 54.000 0.079 0.000 0.996 125 D CB 1.323 42.157 40.800 0.056 0.000 1.101 125 D HN 0.285 nan 8.370 nan 0.000 0.504 126 R N -0.055 120.386 120.500 -0.099 0.000 2.096 126 R HA -0.188 4.152 4.340 0.000 0.000 0.240 126 R C 1.710 177.814 176.300 -0.326 0.000 1.139 126 R CA 1.647 57.584 56.100 -0.272 0.000 0.952 126 R CB 0.006 30.320 30.300 0.023 0.000 0.854 126 R HN 0.447 nan 8.270 nan 0.000 0.436 127 E N 0.236 120.311 120.200 -0.209 0.000 2.072 127 E HA -0.048 4.302 4.350 0.000 0.000 0.190 127 E C 0.522 176.961 176.600 -0.268 0.000 0.982 127 E CA 0.876 57.159 56.400 -0.194 0.000 0.803 127 E CB -0.602 29.022 29.700 -0.126 0.000 0.755 127 E HN 0.232 nan 8.360 nan 0.000 0.453 128 T N 2.536 116.879 114.554 -0.352 0.000 2.829 128 T HA 0.184 4.534 4.350 0.000 0.000 0.293 128 T C 1.245 175.682 174.700 -0.437 0.000 0.970 128 T CA 0.384 62.200 62.100 -0.473 0.000 1.168 128 T CB 0.285 68.633 68.868 -0.865 0.000 0.911 128 T HN 0.220 nan 8.240 nan 0.000 0.535 129 L N 0.852 121.994 121.223 -0.135 0.000 2.614 129 L HA -0.125 4.215 4.340 0.000 0.000 0.457 129 L C 0.404 177.165 176.870 -0.181 0.000 0.720 129 L CA 0.136 54.958 54.840 -0.029 0.000 2.903 129 L CB -1.004 41.013 42.059 -0.069 0.000 0.873 129 L HN 0.431 nan 8.230 nan 0.000 0.686 130 L N 3.021 124.068 121.223 -0.294 0.000 2.391 130 L HA 0.301 4.642 4.340 0.000 0.000 0.249 130 L C 0.414 177.040 176.870 -0.406 0.000 1.308 130 L CA 1.346 55.970 54.840 -0.360 0.000 1.209 130 L CB -0.367 41.492 42.059 -0.333 0.000 1.401 130 L HN 0.168 nan 8.230 nan 0.000 0.416 131 Q N 0.909 120.375 119.800 -0.557 0.000 2.389 131 Q HA 0.677 5.017 4.340 0.000 0.000 0.277 131 Q C -0.377 175.336 176.000 -0.477 0.000 1.082 131 Q CA -0.973 54.446 55.803 -0.639 0.000 0.810 131 Q CB 2.178 30.248 28.738 -1.113 0.000 1.374 131 Q HN 0.457 nan 8.270 nan 0.000 0.422 132 A N 0.490 123.132 122.820 -0.296 0.000 2.520 132 A HA 0.471 4.791 4.320 0.000 0.000 0.245 132 A C 1.153 178.704 177.584 -0.057 0.000 1.072 132 A CA 1.219 53.160 52.037 -0.161 0.000 0.761 132 A CB -0.565 18.357 19.000 -0.130 0.000 1.004 132 A HN 1.050 nan 8.150 nan 0.000 0.499 133 G N 0.736 109.544 108.800 0.013 0.000 2.284 133 G HA2 -0.222 3.738 3.960 0.000 0.000 0.230 133 G HA3 -0.222 3.738 3.960 0.000 0.000 0.230 133 G C 0.072 175.094 174.900 0.202 0.000 1.021 133 G CA 0.249 45.411 45.100 0.103 0.000 0.619 133 G HN 0.772 nan 8.290 nan 0.000 0.510 134 Y N 2.498 122.756 120.300 -0.071 0.000 2.442 134 Y HA 0.508 5.058 4.550 -0.001 0.000 0.330 134 Y C 1.208 177.074 175.900 -0.057 0.000 1.129 134 Y CA -0.567 57.490 58.100 -0.072 0.000 1.365 134 Y CB 0.550 38.954 38.460 -0.093 0.000 1.233 134 Y HN 0.143 nan 8.280 nan 0.000 0.529 135 K N 2.096 122.522 120.400 0.043 0.000 2.174 135 K HA 0.595 4.915 4.320 0.000 0.000 0.275 135 K C 0.461 177.004 176.600 -0.096 0.000 1.015 135 K CA -0.417 55.861 56.287 -0.015 0.000 0.933 135 K CB 1.159 33.638 32.500 -0.036 0.000 1.025 135 K HN 0.867 nan 8.250 nan 0.000 0.463 136 G N 1.189 109.825 108.800 -0.274 0.000 3.013 136 G HA2 0.523 4.483 3.960 0.000 0.000 0.278 136 G HA3 0.523 4.483 3.960 0.000 0.000 0.278 136 G C -1.331 173.172 174.900 -0.662 0.000 1.353 136 G CA -0.640 43.990 45.100 -0.783 0.000 1.043 136 G HN 0.519 nan 8.290 nan 0.000 0.523 137 R N -0.582 119.529 120.500 -0.648 0.000 2.561 137 R HA 0.601 4.941 4.340 0.000 0.000 0.297 137 R C -1.643 174.527 176.300 -0.216 0.000 0.969 137 R CA -0.422 55.516 56.100 -0.269 0.000 0.879 137 R CB 2.080 32.349 30.300 -0.051 0.000 1.178 137 R HN 0.328 nan 8.270 nan 0.000 0.445 138 V N 3.147 123.030 119.914 -0.052 0.000 2.495 138 V HA 0.522 4.642 4.120 0.000 0.000 0.298 138 V C -0.265 175.859 176.094 0.049 0.000 1.031 138 V CA -0.700 61.657 62.300 0.095 0.000 0.871 138 V CB 1.855 33.828 31.823 0.250 0.000 0.988 138 V HN 0.973 nan 8.190 nan 0.000 0.432 139 T N 0.508 115.089 114.554 0.045 0.000 2.876 139 T HA 0.944 5.294 4.350 0.000 0.000 0.289 139 T C -0.175 174.487 174.700 -0.064 0.000 1.014 139 T CA -0.432 61.632 62.100 -0.060 0.000 0.986 139 T CB 2.043 70.840 68.868 -0.119 0.000 1.021 139 T HN 1.424 nan 8.240 nan 0.000 0.458 140 G N 0.238 108.929 108.800 -0.182 0.000 2.355 140 G HA2 0.401 4.361 3.960 0.000 0.000 0.296 140 G HA3 0.401 4.361 3.960 0.000 0.000 0.296 140 G C -0.996 173.813 174.900 -0.151 0.000 1.507 140 G CA -0.895 44.134 45.100 -0.119 0.000 0.823 140 G HN 0.675 nan 8.290 nan 0.000 0.569 141 W N 1.405 122.730 121.300 0.043 0.000 3.325 141 W HA 0.350 5.010 4.660 0.001 0.000 0.370 141 W C 1.093 177.635 176.519 0.038 0.000 1.169 141 W CA -0.026 57.338 57.345 0.032 0.000 1.874 141 W CB 0.687 30.172 29.460 0.040 0.000 1.076 141 W HN 0.787 nan 8.180 nan 0.000 0.684 142 G N 1.286 110.213 108.800 0.211 0.000 2.553 142 G HA2 0.011 3.971 3.960 0.000 0.000 0.278 142 G HA3 0.011 3.971 3.960 0.000 0.000 0.278 142 G C 0.117 175.085 174.900 0.113 0.000 1.349 142 G CA -0.551 44.638 45.100 0.149 0.000 1.037 142 G HN -0.107 nan 8.290 nan 0.000 0.508 143 N N -0.287 118.467 118.700 0.091 0.000 2.458 143 N HA 0.054 4.794 4.740 0.000 0.000 0.258 143 N C 1.408 176.957 175.510 0.065 0.000 1.219 143 N CA -0.138 52.955 53.050 0.072 0.000 0.902 143 N CB 1.339 39.863 38.487 0.062 0.000 1.076 143 N HN 0.313 nan 8.380 nan 0.000 0.455 144 L N 0.452 121.710 121.223 0.057 0.000 2.395 144 L HA 0.034 4.374 4.340 0.000 0.000 0.218 144 L C 0.433 177.330 176.870 0.045 0.000 1.130 144 L CA 1.014 55.883 54.840 0.049 0.000 0.826 144 L CB -0.057 42.027 42.059 0.043 0.000 0.941 144 L HN 0.374 nan 8.230 nan 0.000 0.451 145 K N -1.573 118.853 120.400 0.044 0.000 2.509 145 K HA 0.177 4.497 4.320 0.000 0.000 0.266 145 K C 0.462 177.087 176.600 0.041 0.000 0.987 145 K CA -0.524 55.787 56.287 0.039 0.000 0.868 145 K CB 2.049 34.569 32.500 0.033 0.000 1.421 145 K HN -0.212 nan 8.250 nan 0.000 0.444 146 E N 0.063 120.285 120.200 0.038 0.000 2.007 146 E HA -0.114 4.236 4.350 0.000 0.000 0.194 146 E C 0.184 176.804 176.600 0.032 0.000 0.999 146 E CA 1.773 58.195 56.400 0.037 0.000 0.811 146 E CB 0.159 29.879 29.700 0.033 0.000 0.762 146 E HN 0.713 nan 8.360 nan 0.000 0.450 151 Q N 0.042 119.872 119.800 0.051 0.000 2.347 151 Q HA 0.493 4.833 4.340 0.000 0.000 0.271 151 Q C -2.559 173.487 176.000 0.077 0.000 1.064 151 Q CA -1.428 54.416 55.803 0.068 0.000 0.800 151 Q CB 2.746 31.521 28.738 0.063 0.000 1.304 151 Q HN 0.379 nan 8.270 nan 0.000 0.438 152 P HA 0.144 nan 4.420 nan 0.000 0.275 152 P C 0.503 177.877 177.300 0.123 0.000 1.228 152 P CA -0.017 63.146 63.100 0.105 0.000 0.786 152 P CB 1.029 32.803 31.700 0.123 0.000 0.927 153 S N 1.490 117.242 115.700 0.087 0.000 2.345 153 S HA 0.014 4.484 4.470 0.000 0.000 0.219 153 S C 0.790 175.458 174.600 0.112 0.000 1.031 153 S CA 1.109 59.359 58.200 0.083 0.000 0.984 153 S CB -0.350 62.883 63.200 0.056 0.000 0.874 153 S HN 0.393 nan 8.310 nan 0.000 0.451 154 V N -0.623 119.326 119.914 0.059 0.000 3.113 154 V HA 0.690 4.811 4.120 0.000 0.000 0.316 154 V C -0.232 175.776 176.094 -0.143 0.000 1.125 154 V CA -1.444 60.828 62.300 -0.046 0.000 1.026 154 V CB 1.103 32.715 31.823 -0.352 0.000 1.080 154 V HN 0.309 nan 8.190 nan 0.000 0.444 155 L N 2.620 123.587 121.223 -0.426 0.000 2.601 155 L HA 0.242 4.582 4.340 0.000 0.000 0.277 155 L C 0.270 176.861 176.870 -0.465 0.000 1.219 155 L CA 1.073 55.413 54.840 -0.834 0.000 0.915 155 L CB -0.150 41.343 42.059 -0.944 0.000 1.160 155 L HN 0.825 nan 8.230 nan 0.000 0.494 156 Q N 3.916 123.483 119.800 -0.387 0.000 2.222 156 Q HA 0.538 4.878 4.340 0.000 0.000 0.252 156 Q C -0.983 174.913 176.000 -0.173 0.000 0.926 156 Q CA -0.423 55.261 55.803 -0.198 0.000 0.899 156 Q CB 2.210 30.888 28.738 -0.100 0.000 1.250 156 Q HN 0.572 nan 8.270 nan 0.000 0.441 157 V N 1.941 121.795 119.914 -0.100 0.000 2.686 157 V HA 0.677 4.797 4.120 0.000 0.000 0.306 157 V C -1.474 174.611 176.094 -0.015 0.000 1.065 157 V CA -0.644 61.614 62.300 -0.070 0.000 0.894 157 V CB 2.211 33.980 31.823 -0.090 0.000 1.004 157 V HN 0.529 nan 8.190 nan 0.000 0.424 158 V N 6.650 126.571 119.914 0.012 0.000 2.888 158 V HA 0.670 4.790 4.120 0.000 0.000 0.309 158 V C -1.071 175.048 176.094 0.042 0.000 1.114 158 V CA -0.694 61.636 62.300 0.051 0.000 0.940 158 V CB 2.688 34.565 31.823 0.089 0.000 1.021 158 V HN 0.954 nan 8.190 nan 0.000 0.426 159 N N 6.016 124.753 118.700 0.062 0.000 2.424 159 N HA 0.638 5.378 4.740 0.000 0.000 0.271 159 N C -1.237 174.298 175.510 0.042 0.000 0.985 159 N CA -0.162 52.904 53.050 0.027 0.000 0.921 159 N CB 1.903 40.417 38.487 0.046 0.000 1.149 159 N HN 0.536 nan 8.380 nan 0.000 0.492 160 L N 2.986 124.191 121.223 -0.030 0.000 2.401 160 L HA 0.548 4.888 4.340 0.000 0.000 0.266 160 L C -2.323 174.497 176.870 -0.083 0.000 0.991 160 L CA -1.963 52.819 54.840 -0.097 0.000 0.818 160 L CB 2.982 45.072 42.059 0.052 0.000 1.321 160 L HN 0.242 nan 8.230 nan 0.000 0.413 161 P HA 0.201 nan 4.420 nan 0.000 0.280 161 P C -0.380 176.900 177.300 -0.034 0.000 1.244 161 P CA -0.218 62.820 63.100 -0.104 0.000 0.784 161 P CB 0.982 32.573 31.700 -0.181 0.000 0.913 162 I N 2.427 123.010 120.570 0.023 0.000 2.683 162 I HA 0.002 4.172 4.170 0.000 0.000 0.286 162 I C 0.809 176.849 176.117 -0.128 0.000 1.175 162 I CA 0.096 61.359 61.300 -0.062 0.000 1.429 162 I CB 0.305 38.227 38.000 -0.131 0.000 1.371 162 I HN 0.073 nan 8.210 nan 0.000 0.569 163 V N 5.988 125.784 119.914 -0.196 0.000 2.617 163 V HA 0.137 4.257 4.120 0.000 0.000 0.298 163 V C 0.125 176.086 176.094 -0.222 0.000 1.048 163 V CA -0.787 61.344 62.300 -0.282 0.000 0.964 163 V CB 1.610 33.097 31.823 -0.560 0.000 1.004 163 V HN 0.649 nan 8.190 nan 0.000 0.466 164 E N 2.148 122.237 120.200 -0.185 0.000 2.452 164 E HA 0.043 4.393 4.350 0.000 0.000 0.261 164 E C 1.074 177.607 176.600 -0.110 0.000 0.987 164 E CA 0.244 56.568 56.400 -0.127 0.000 0.926 164 E CB 0.263 29.906 29.700 -0.094 0.000 0.934 164 E HN 0.493 nan 8.360 nan 0.000 0.452 165 R N 4.145 124.608 120.500 -0.061 0.000 2.083 165 R HA -0.135 4.205 4.340 0.000 0.000 0.237 165 R C -0.820 175.484 176.300 0.006 0.000 1.137 165 R CA 1.519 57.611 56.100 -0.013 0.000 0.951 165 R CB -0.916 29.395 30.300 0.018 0.000 0.851 165 R HN 0.446 nan 8.270 nan 0.000 0.434 166 P HA -0.167 nan 4.420 nan 0.000 0.217 166 P C 1.139 178.451 177.300 0.021 0.000 1.151 166 P CA 1.274 64.383 63.100 0.016 0.000 0.849 166 P CB 0.065 31.768 31.700 0.005 0.000 0.787 167 V N -1.323 118.578 119.914 -0.021 0.000 2.548 167 V HA -0.220 3.900 4.120 0.000 0.000 0.249 167 V C 2.459 178.552 176.094 -0.003 0.000 1.055 167 V CA 1.650 63.932 62.300 -0.030 0.000 1.065 167 V CB -1.400 30.348 31.823 -0.124 0.000 0.681 167 V HN 0.216 nan 8.190 nan 0.000 0.462 168 c N -0.132 118.449 118.600 -0.031 0.000 2.453 168 c HA -0.150 4.420 4.570 0.000 0.000 0.277 168 c C 2.786 177.064 174.090 0.313 0.000 1.262 168 c CA 1.333 57.718 56.329 0.094 0.000 1.718 168 c CB -0.793 41.725 42.510 0.014 0.000 2.031 168 c HN 0.584 nan 8.230 nan 0.000 0.480 169 K N 0.864 121.389 120.400 0.208 0.000 2.026 169 K HA -0.167 4.153 4.320 0.000 0.000 0.208 169 K C 1.269 177.967 176.600 0.164 0.000 1.048 169 K CA 1.938 58.337 56.287 0.186 0.000 0.929 169 K CB -0.173 32.399 32.500 0.120 0.000 0.713 169 K HN 0.369 nan 8.250 nan 0.000 0.439 170 D N -0.442 120.042 120.400 0.140 0.000 2.317 170 D HA -0.075 4.566 4.640 0.000 0.000 0.211 170 D C 1.670 178.065 176.300 0.158 0.000 0.966 170 D CA 0.989 55.063 54.000 0.124 0.000 0.876 170 D CB 0.158 41.015 40.800 0.096 0.000 0.927 170 D HN 0.295 nan 8.370 nan 0.000 0.519 171 S N -1.605 114.234 115.700 0.232 0.000 2.527 171 S HA 0.028 4.498 4.470 0.000 0.000 0.222 171 S C 1.015 175.754 174.600 0.232 0.000 0.985 171 S CA 0.061 58.421 58.200 0.267 0.000 0.921 171 S CB 0.269 63.734 63.200 0.442 0.000 0.772 171 S HN 0.078 nan 8.310 nan 0.000 0.529 172 T N -0.032 114.657 114.554 0.224 0.000 2.903 172 T HA 0.486 4.836 4.350 0.000 0.000 0.299 172 T C 0.353 175.115 174.700 0.102 0.000 1.093 172 T CA -0.835 61.373 62.100 0.180 0.000 1.002 172 T CB 1.749 70.759 68.868 0.236 0.000 1.127 172 T HN 0.116 nan 8.240 nan 0.000 0.488 173 R N 1.638 122.168 120.500 0.050 0.000 2.193 173 R HA 0.202 4.542 4.340 0.000 0.000 0.213 173 R C 0.782 177.058 176.300 -0.042 0.000 1.055 173 R CA 0.331 56.432 56.100 0.002 0.000 0.995 173 R CB 0.078 30.367 30.300 -0.018 0.000 0.893 173 R HN 0.516 nan 8.270 nan 0.000 0.459 174 I N 2.129 122.647 120.570 -0.087 0.000 2.710 174 I HA -0.072 4.098 4.170 0.000 0.000 0.286 174 I C 0.842 176.913 176.117 -0.076 0.000 1.181 174 I CA 0.354 61.545 61.300 -0.183 0.000 1.430 174 I CB 0.386 38.100 38.000 -0.476 0.000 1.367 174 I HN 0.086 nan 8.210 nan 0.000 0.577 175 R N 7.512 127.958 120.500 -0.091 0.000 2.357 175 R HA 0.185 4.525 4.340 0.000 0.000 0.330 175 R C -0.158 176.143 176.300 0.003 0.000 1.102 175 R CA -0.332 55.747 56.100 -0.035 0.000 0.974 175 R CB -0.238 30.028 30.300 -0.056 0.000 1.002 175 R HN 0.598 nan 8.270 nan 0.000 0.463 176 I N 1.495 122.112 120.570 0.077 0.000 2.519 176 I HA 0.353 4.523 4.170 0.000 0.000 0.287 176 I C 0.253 176.444 176.117 0.123 0.000 1.047 176 I CA -0.490 60.904 61.300 0.156 0.000 1.381 176 I CB 1.691 39.852 38.000 0.268 0.000 1.417 176 I HN 0.478 nan 8.210 nan 0.000 0.540 177 T N 0.205 114.840 114.554 0.135 0.000 2.919 177 T HA 0.357 4.707 4.350 0.000 0.000 0.282 177 T C 0.492 175.260 174.700 0.113 0.000 1.020 177 T CA -0.625 61.529 62.100 0.090 0.000 0.994 177 T CB 1.414 70.311 68.868 0.049 0.000 1.180 177 T HN 0.623 nan 8.240 nan 0.000 0.566 178 D N 0.372 120.809 120.400 0.062 0.000 2.348 178 D HA -0.019 4.621 4.640 0.000 0.000 0.216 178 D C 1.057 177.371 176.300 0.024 0.000 0.970 178 D CA 0.443 54.468 54.000 0.042 0.000 0.889 178 D CB -0.141 40.648 40.800 -0.019 0.000 0.912 178 D HN 0.455 nan 8.370 nan 0.000 0.524 179 N N 0.670 119.402 118.700 0.054 0.000 2.449 179 N HA 0.021 4.761 4.740 0.000 0.000 0.191 179 N C 0.532 176.171 175.510 0.216 0.000 1.161 179 N CA 0.259 53.363 53.050 0.089 0.000 0.863 179 N CB 0.263 38.764 38.487 0.024 0.000 0.980 179 N HN 0.426 nan 8.380 nan 0.000 0.458 180 M N -0.866 118.892 119.600 0.264 0.000 2.501 180 M HA 0.576 5.056 4.480 0.000 0.000 0.293 180 M C -1.323 175.177 176.300 0.334 0.000 1.192 180 M CA -1.152 54.309 55.300 0.269 0.000 0.886 180 M CB 2.290 35.067 32.600 0.295 0.000 1.710 180 M HN -0.145 nan 8.290 nan 0.000 0.457 181 F N 0.461 120.477 119.950 0.110 0.000 2.603 181 F HA 0.916 5.444 4.527 0.000 0.000 0.317 181 F C -0.795 174.825 175.800 -0.300 0.000 1.066 181 F CA -1.183 56.780 58.000 -0.062 0.000 0.941 181 F CB 0.963 39.878 39.000 -0.143 0.000 1.291 181 F HN 1.011 nan 8.300 nan 0.000 0.472 182 c N 1.695 120.079 118.600 -0.360 0.000 2.470 182 c HA 1.015 5.585 4.570 0.000 0.000 0.341 182 c C -0.329 173.606 174.090 -0.258 0.000 1.190 182 c CA -0.098 55.810 56.329 -0.702 0.000 1.904 182 c CB 0.536 42.221 42.510 -1.374 0.000 2.354 182 c HN 1.434 nan 8.230 nan 0.000 0.509 183 A N 1.512 124.252 122.820 -0.134 0.000 2.486 183 A HA 0.712 5.032 4.320 0.000 0.000 0.300 183 A C -1.383 176.273 177.584 0.119 0.000 1.048 183 A CA -0.495 51.525 52.037 -0.029 0.000 0.696 183 A CB 0.566 19.524 19.000 -0.070 0.000 1.278 183 A HN 0.888 nan 8.150 nan 0.000 0.405 184 Y N 1.427 121.860 120.300 0.222 0.000 2.497 184 Y HA 0.133 4.682 4.550 -0.001 0.000 0.334 184 Y C 1.580 177.643 175.900 0.272 0.000 1.199 184 Y CA 0.530 58.747 58.100 0.194 0.000 1.425 184 Y CB 0.810 39.339 38.460 0.115 0.000 1.291 184 Y HN 0.763 nan 8.280 nan 0.000 0.562 185 K N 1.865 122.515 120.400 0.417 0.000 2.439 185 K HA -0.060 4.260 4.320 0.000 0.000 0.197 185 K C 0.209 176.938 176.600 0.214 0.000 1.041 185 K CA 0.336 56.826 56.287 0.337 0.000 0.970 185 K CB -0.072 32.572 32.500 0.241 0.000 0.773 185 K HN 0.627 nan 8.250 nan 0.000 0.479 186 K N 0.862 121.028 120.400 -0.390 0.000 2.355 186 K HA -0.264 4.056 4.320 0.000 0.000 0.431 186 K C -0.117 176.257 176.600 -0.377 0.000 1.858 186 K CA 1.139 57.103 56.287 -0.538 0.000 1.425 186 K CB -0.116 31.765 32.500 -1.031 0.000 1.203 186 K HN 0.199 nan 8.250 nan 0.000 0.676 187 R N -0.493 119.917 120.500 -0.150 0.000 2.950 187 R HA 0.771 5.112 4.340 0.000 0.000 0.253 187 R C -0.289 176.134 176.300 0.205 0.000 1.168 187 R CA -0.661 55.484 56.100 0.075 0.000 1.014 187 R CB 2.171 32.494 30.300 0.038 0.000 1.228 187 R HN 0.857 nan 8.270 nan 0.000 0.487 188 G N 0.795 109.713 108.800 0.197 0.000 2.351 188 G HA2 0.224 4.184 3.960 0.000 0.000 0.472 188 G HA3 0.224 4.184 3.960 0.000 0.000 0.472 188 G C -2.042 172.964 174.900 0.176 0.000 1.570 188 G CA -0.711 44.500 45.100 0.185 0.000 0.921 188 G HN 0.512 nan 8.290 nan 0.000 0.674 189 D N -0.569 119.918 120.400 0.144 0.000 2.683 189 D HA 0.707 5.347 4.640 0.000 0.000 0.246 189 D C 0.311 176.693 176.300 0.138 0.000 1.238 189 D CA 0.568 54.655 54.000 0.144 0.000 0.759 189 D CB 1.935 42.796 40.800 0.101 0.000 1.349 189 D HN 1.123 nan 8.370 nan 0.000 0.426 190 A N 0.410 123.324 122.820 0.156 0.000 2.332 190 A HA 0.616 4.936 4.320 0.000 0.000 0.258 190 A C 0.288 177.924 177.584 0.086 0.000 1.087 190 A CA -0.135 51.978 52.037 0.126 0.000 0.802 190 A CB 0.626 19.705 19.000 0.132 0.000 1.042 190 A HN 0.643 nan 8.150 nan 0.000 0.489 191 c N -0.450 118.202 118.600 0.087 0.000 3.418 191 c HA 0.670 5.240 4.570 0.000 0.000 0.354 191 c C -0.287 173.857 174.090 0.090 0.000 3.807 191 c CA -0.264 56.113 56.329 0.079 0.000 1.406 191 c CB 0.701 43.254 42.510 0.072 0.000 4.287 191 c HN 0.994 nan 8.230 nan 0.000 0.497 192 E N -0.208 120.042 120.200 0.084 0.000 2.344 192 E HA 0.454 4.804 4.350 0.000 0.000 0.270 192 E C 0.772 177.431 176.600 0.098 0.000 1.021 192 E CA 1.580 58.035 56.400 0.091 0.000 0.887 192 E CB 0.417 30.160 29.700 0.072 0.000 0.997 192 E HN 1.308 nan 8.360 nan 0.000 0.429 193 G N 4.499 113.366 108.800 0.112 0.000 2.213 193 G HA2 -0.256 3.704 3.960 0.000 0.000 0.236 193 G HA3 -0.256 3.704 3.960 0.000 0.000 0.236 193 G C 0.786 175.768 174.900 0.136 0.000 0.991 193 G CA 0.295 45.462 45.100 0.113 0.000 0.629 193 G HN 0.596 nan 8.290 nan 0.000 0.517 194 D N 1.116 121.598 120.400 0.137 0.000 2.289 194 D HA 0.137 4.777 4.640 0.000 0.000 0.207 194 D C 1.540 177.926 176.300 0.143 0.000 0.966 194 D CA 0.904 54.990 54.000 0.143 0.000 0.868 194 D CB -0.031 40.847 40.800 0.130 0.000 0.943 194 D HN 0.437 nan 8.370 nan 0.000 0.514 195 S N -0.563 115.218 115.700 0.136 0.000 2.554 195 S HA 0.271 4.741 4.470 0.000 0.000 0.290 195 S C 1.642 176.283 174.600 0.069 0.000 1.309 195 S CA 0.661 58.928 58.200 0.112 0.000 1.047 195 S CB 0.968 64.225 63.200 0.096 0.000 0.828 195 S HN 0.457 nan 8.310 nan 0.000 0.509 196 G N 1.603 110.446 108.800 0.073 0.000 2.304 196 G HA2 -0.212 3.748 3.960 0.000 0.000 0.252 196 G HA3 -0.212 3.748 3.960 0.000 0.000 0.252 196 G C 0.455 175.450 174.900 0.158 0.000 1.014 196 G CA 0.010 45.166 45.100 0.093 0.000 0.619 196 G HN 1.223 nan 8.290 nan 0.000 0.525 197 G N 1.674 110.580 108.800 0.176 0.000 2.491 197 G HA2 0.496 4.456 3.960 0.000 0.000 0.238 197 G HA3 0.496 4.456 3.960 0.000 0.000 0.238 197 G C -1.665 173.380 174.900 0.241 0.000 1.277 197 G CA 0.093 45.314 45.100 0.202 0.000 0.851 197 G HN 0.406 nan 8.290 nan 0.000 0.573 198 P HA 0.173 nan 4.420 nan 0.000 0.280 198 P C -1.061 176.417 177.300 0.297 0.000 1.244 198 P CA -0.379 62.879 63.100 0.263 0.000 0.784 198 P CB 1.090 32.935 31.700 0.242 0.000 0.913 199 F N 5.613 125.651 119.950 0.147 0.000 2.350 199 F HA 0.313 4.839 4.527 -0.000 0.000 0.365 199 F C -0.189 175.667 175.800 0.094 0.000 1.122 199 F CA -0.538 57.496 58.000 0.057 0.000 1.139 199 F CB 0.559 39.489 39.000 -0.116 0.000 1.220 199 F HN 0.138 nan 8.300 nan 0.000 0.499 200 V N 4.817 124.694 119.914 -0.062 0.000 2.547 200 V HA 0.658 4.778 4.120 0.000 0.000 0.299 200 V C -0.508 175.605 176.094 0.031 0.000 1.040 200 V CA -0.882 61.455 62.300 0.060 0.000 0.913 200 V CB 1.807 33.721 31.823 0.150 0.000 0.992 200 V HN 0.811 nan 8.190 nan 0.000 0.449 201 M N 3.448 123.118 119.600 0.117 0.000 2.465 201 M HA 0.529 5.009 4.480 0.000 0.000 0.316 201 M C -0.545 175.715 176.300 -0.067 0.000 1.121 201 M CA -0.554 54.759 55.300 0.021 0.000 0.934 201 M CB 2.513 35.093 32.600 -0.034 0.000 1.692 201 M HN 0.763 nan 8.290 nan 0.000 0.444 202 K N 1.265 121.382 120.400 -0.471 0.000 2.227 202 K HA 0.323 4.643 4.320 0.000 0.000 0.280 202 K C 0.216 176.580 176.600 -0.394 0.000 1.041 202 K CA -0.129 55.656 56.287 -0.836 0.000 0.905 202 K CB 1.426 33.014 32.500 -1.520 0.000 1.068 202 K HN 0.759 nan 8.250 nan 0.000 0.470 203 S N 3.468 119.042 115.700 -0.210 0.000 2.110 203 S HA -0.141 4.329 4.470 0.000 0.000 0.152 203 S C 0.707 175.209 174.600 -0.163 0.000 1.404 203 S CA 1.241 59.360 58.200 -0.135 0.000 2.390 203 S CB -0.218 62.996 63.200 0.023 0.000 0.276 203 S HN 1.003 nan 8.310 nan 0.000 0.349 204 N N 1.275 119.966 118.700 -0.014 0.000 2.231 204 N HA -0.320 4.420 4.740 0.000 0.000 0.232 204 N C -0.019 175.488 175.510 -0.005 0.000 1.357 204 N CA 1.797 54.851 53.050 0.007 0.000 0.795 204 N CB -2.362 36.151 38.487 0.045 0.000 1.266 204 N HN 0.678 nan 8.380 nan 0.000 0.616 205 N N -2.908 115.764 118.700 -0.047 0.000 2.778 205 N HA -0.235 4.505 4.740 0.000 0.000 0.249 205 N C -0.894 174.557 175.510 -0.098 0.000 1.069 205 N CA 1.455 54.451 53.050 -0.089 0.000 0.831 205 N CB -0.901 37.558 38.487 -0.048 0.000 1.142 205 N HN 0.654 nan 8.380 nan 0.000 0.573 206 R N -0.544 119.925 120.500 -0.052 0.000 2.410 206 R HA 0.293 4.633 4.340 0.000 0.000 0.288 206 R C -0.415 175.792 176.300 -0.155 0.000 1.051 206 R CA -0.471 55.574 56.100 -0.092 0.000 1.021 206 R CB 0.529 30.703 30.300 -0.210 0.000 1.032 206 R HN 0.126 nan 8.270 nan 0.000 0.481 207 W N 2.281 123.468 121.300 -0.188 0.000 2.287 207 W HA 0.211 4.872 4.660 0.000 0.000 0.313 207 W C -0.353 175.883 176.519 -0.471 0.000 1.267 207 W CA 0.148 57.353 57.345 -0.233 0.000 1.201 207 W CB 0.405 29.707 29.460 -0.263 0.000 1.196 207 W HN 0.413 nan 8.180 nan 0.000 0.536 208 Y N 1.267 121.539 120.300 -0.047 0.000 2.409 208 Y HA 0.213 4.763 4.550 0.000 0.000 0.343 208 Y C 0.147 176.010 175.900 -0.062 0.000 0.973 208 Y CA -1.360 56.688 58.100 -0.087 0.000 1.064 208 Y CB 1.823 40.245 38.460 -0.063 0.000 1.207 208 Y HN 0.306 nan 8.280 nan 0.000 0.452 209 Q N 3.625 123.468 119.800 0.072 0.000 2.377 209 Q HA 0.212 4.552 4.340 0.000 0.000 0.249 209 Q C -0.016 176.110 176.000 0.211 0.000 1.005 209 Q CA -0.378 55.489 55.803 0.106 0.000 0.912 209 Q CB 0.614 29.383 28.738 0.051 0.000 1.223 209 Q HN 0.765 nan 8.270 nan 0.000 0.459 210 M N 1.866 121.630 119.600 0.274 0.000 2.486 210 M HA 0.274 4.754 4.480 0.000 0.000 0.264 210 M C 0.737 177.281 176.300 0.406 0.000 1.125 210 M CA 0.500 55.955 55.300 0.259 0.000 1.144 210 M CB 0.111 32.803 32.600 0.154 0.000 1.353 210 M HN 0.539 nan 8.290 nan 0.000 0.466 211 G N 0.524 109.622 108.800 0.496 0.000 2.660 211 G HA2 0.716 4.676 3.960 0.000 0.000 0.294 211 G HA3 0.716 4.676 3.960 0.000 0.000 0.294 211 G C -1.368 173.735 174.900 0.338 0.000 1.369 211 G CA -0.598 44.741 45.100 0.398 0.000 0.912 211 G HN 0.128 nan 8.290 nan 0.000 0.479 212 I N 1.046 121.773 120.570 0.261 0.000 2.378 212 I HA 0.250 4.420 4.170 0.000 0.000 0.291 212 I C 0.203 176.447 176.117 0.213 0.000 0.992 212 I CA -1.051 60.395 61.300 0.243 0.000 1.154 212 I CB 2.119 40.229 38.000 0.184 0.000 1.315 212 I HN 0.098 nan 8.210 nan 0.000 0.448 213 V N 5.126 125.174 119.914 0.223 0.000 2.557 213 V HA -0.045 4.075 4.120 0.000 0.000 0.301 213 V C 0.871 176.983 176.094 0.030 0.000 1.026 213 V CA 0.795 63.102 62.300 0.012 0.000 1.137 213 V CB 0.843 32.727 31.823 0.102 0.000 0.917 213 V HN 1.000 nan 8.190 nan 0.000 0.484 214 S N 4.555 120.220 115.700 -0.058 0.000 3.313 214 S HA 0.323 4.794 4.470 0.000 0.000 0.247 214 S C -0.135 174.645 174.600 0.302 0.000 1.058 214 S CA 0.054 58.367 58.200 0.189 0.000 0.794 214 S CB 0.576 63.873 63.200 0.163 0.000 0.842 214 S HN 0.903 nan 8.310 nan 0.000 0.526 215 W N 0.047 121.312 121.300 -0.059 0.000 2.937 215 W HA 0.616 5.277 4.660 0.001 0.000 0.360 215 W C -0.652 175.860 176.519 -0.011 0.000 1.215 215 W CA -0.533 56.778 57.345 -0.057 0.000 1.183 215 W CB 0.375 29.777 29.460 -0.096 0.000 1.458 215 W HN 0.571 nan 8.180 nan 0.000 0.574 216 G N 0.366 109.434 108.800 0.448 0.000 2.466 216 G HA2 0.396 4.357 3.960 0.000 0.000 0.291 216 G HA3 0.396 4.357 3.960 0.000 0.000 0.291 216 G C -1.910 173.167 174.900 0.295 0.000 1.460 216 G CA -0.914 44.392 45.100 0.343 0.000 0.791 216 G HN 0.520 nan 8.290 nan 0.000 0.505 220 c N 0.796 119.422 118.600 0.043 0.000 3.235 220 c HA 0.787 5.357 4.570 0.000 0.000 0.198 220 c C 0.003 174.115 174.090 0.036 0.000 1.527 220 c CA -0.562 55.794 56.329 0.045 0.000 1.167 220 c CB -1.116 41.425 42.510 0.051 0.000 1.938 220 c HN 0.624 nan 8.230 nan 0.000 0.593 221 R N 0.305 120.795 120.500 -0.018 0.000 3.329 221 R HA 0.152 4.492 4.340 0.000 0.000 0.251 221 R C -2.193 174.063 176.300 -0.073 0.000 1.023 221 R CA -0.702 55.380 56.100 -0.030 0.000 1.009 221 R CB 0.761 31.048 30.300 -0.022 0.000 1.250 221 R HN 0.190 nan 8.270 nan 0.000 0.518 222 D N 0.744 121.116 120.400 -0.046 0.000 2.417 222 D HA 0.254 4.894 4.640 0.000 0.000 0.250 222 D C 1.381 177.632 176.300 -0.081 0.000 1.166 222 D CA 1.888 55.857 54.000 -0.052 0.000 0.881 222 D CB 0.975 41.769 40.800 -0.010 0.000 1.164 222 D HN 0.769 nan 8.370 nan 0.000 0.467 223 G N 1.683 110.403 108.800 -0.133 0.000 2.179 223 G HA2 -0.253 3.708 3.960 0.000 0.000 0.260 223 G HA3 -0.253 3.708 3.960 0.000 0.000 0.260 223 G C 0.271 174.982 174.900 -0.316 0.000 0.977 223 G CA 0.160 45.187 45.100 -0.122 0.000 0.641 223 G HN 0.410 nan 8.290 nan 0.000 0.533 224 K N -0.482 119.625 120.400 -0.488 0.000 2.267 224 K HA 0.746 5.066 4.320 0.000 0.000 0.246 224 K C -0.947 175.164 176.600 -0.815 0.000 0.954 224 K CA -0.716 55.293 56.287 -0.464 0.000 0.824 224 K CB 1.719 34.141 32.500 -0.130 0.000 1.167 224 K HN 0.227 nan 8.250 nan 0.000 0.431 225 Y N -1.233 119.106 120.300 0.065 0.000 2.477 225 Y HA 0.381 4.931 4.550 -0.000 0.000 0.347 225 Y C 0.902 176.739 175.900 -0.106 0.000 0.981 225 Y CA -1.213 56.855 58.100 -0.053 0.000 1.033 225 Y CB 2.028 40.367 38.460 -0.202 0.000 1.245 225 Y HN 0.716 nan 8.280 nan 0.000 0.455 226 G N 1.931 110.730 108.800 -0.002 0.000 2.398 226 G HA2 0.323 4.284 3.960 0.000 0.000 0.246 226 G HA3 0.323 4.284 3.960 0.000 0.000 0.246 226 G C -1.208 173.375 174.900 -0.528 0.000 1.289 226 G CA 0.042 45.040 45.100 -0.170 0.000 0.869 226 G HN 0.345 nan 8.290 nan 0.000 0.543 227 F N 0.530 119.945 119.950 -0.892 0.000 2.458 227 F HA 0.585 5.112 4.527 0.001 0.000 0.330 227 F C -0.329 174.757 175.800 -1.191 0.000 1.082 227 F CA -0.470 56.880 58.000 -1.083 0.000 0.995 227 F CB 2.096 40.018 39.000 -1.796 0.000 1.170 227 F HN 0.357 nan 8.300 nan 0.000 0.478 228 Y N -0.125 119.796 120.300 -0.632 0.000 2.442 228 Y HA 0.360 4.910 4.550 0.000 0.000 0.344 228 Y C 0.046 175.652 175.900 -0.490 0.000 0.976 228 Y CA -1.321 56.368 58.100 -0.685 0.000 1.040 228 Y CB 1.836 39.486 38.460 -1.350 0.000 1.228 228 Y HN 0.417 nan 8.280 nan 0.000 0.451 229 T N 3.010 117.531 114.554 -0.056 0.000 2.853 229 T HA -0.054 4.297 4.350 0.000 0.000 0.298 229 T C -0.177 174.635 174.700 0.186 0.000 0.978 229 T CA 0.036 62.192 62.100 0.094 0.000 1.152 229 T CB -0.185 68.765 68.868 0.137 0.000 0.914 229 T HN 0.454 nan 8.240 nan 0.000 0.539 230 H N 4.367 123.559 119.070 0.204 0.000 3.067 230 H HA 0.163 4.719 4.556 0.000 0.000 0.265 230 H C 0.980 176.475 175.328 0.278 0.000 1.234 230 H CA -0.537 55.734 56.048 0.372 0.000 1.452 230 H CB 0.066 30.031 29.762 0.338 0.000 1.527 230 H HN 0.391 nan 8.280 nan 0.000 0.486 231 V N 6.067 126.236 119.914 0.426 0.000 2.407 231 V HA -0.274 3.846 4.120 0.000 0.000 0.248 231 V C 2.200 178.506 176.094 0.354 0.000 1.055 231 V CA 1.691 64.197 62.300 0.344 0.000 1.049 231 V CB -0.887 31.110 31.823 0.290 0.000 0.662 231 V HN 0.572 nan 8.190 nan 0.000 0.455 232 F N 1.380 121.527 119.950 0.328 0.000 2.134 232 F HA -0.149 4.379 4.527 0.001 0.000 0.299 232 F C 2.503 178.417 175.800 0.190 0.000 1.097 232 F CA 1.691 59.837 58.000 0.244 0.000 1.264 232 F CB -0.303 38.833 39.000 0.227 0.000 1.001 232 F HN -0.030 nan 8.300 nan 0.000 0.479 233 R N -0.199 120.310 120.500 0.016 0.000 2.237 233 R HA 0.017 4.357 4.340 0.000 0.000 0.219 233 R C 1.266 177.497 176.300 -0.114 0.000 1.080 233 R CA 0.862 56.829 56.100 -0.221 0.000 0.995 233 R CB -0.212 29.908 30.300 -0.301 0.000 0.875 233 R HN 0.342 nan 8.270 nan 0.000 0.462 234 L N -0.053 121.185 121.223 0.025 0.000 2.910 234 L HA 0.169 4.509 4.340 0.000 0.000 0.252 234 L C 1.748 178.741 176.870 0.205 0.000 1.195 234 L CA -0.067 54.860 54.840 0.145 0.000 1.003 234 L CB 0.264 42.440 42.059 0.194 0.000 1.328 234 L HN -0.015 nan 8.230 nan 0.000 0.540 235 K N 1.084 121.501 120.400 0.028 0.000 2.155 235 K HA -0.147 4.173 4.320 0.000 0.000 0.203 235 K C 2.081 178.668 176.600 -0.023 0.000 1.052 235 K CA 0.943 57.234 56.287 0.006 0.000 0.948 235 K CB 0.268 32.726 32.500 -0.069 0.000 0.728 235 K HN 0.156 nan 8.250 nan 0.000 0.448 236 K N -0.085 120.293 120.400 -0.036 0.000 2.063 236 K HA -0.219 4.101 4.320 0.000 0.000 0.208 236 K C 1.915 178.519 176.600 0.007 0.000 1.048 236 K CA 1.733 58.005 56.287 -0.024 0.000 0.928 236 K CB -0.306 32.183 32.500 -0.019 0.000 0.713 236 K HN 0.264 nan 8.250 nan 0.000 0.442 237 W N 1.699 122.975 121.300 -0.041 0.000 2.354 237 W HA -0.179 4.481 4.660 -0.000 0.000 0.315 237 W C 1.591 178.050 176.519 -0.101 0.000 1.206 237 W CA 1.739 59.056 57.345 -0.047 0.000 1.290 237 W CB -0.417 29.074 29.460 0.051 0.000 1.152 237 W HN 0.009 nan 8.180 nan 0.000 0.489 238 I N 0.482 120.883 120.570 -0.283 0.000 2.194 238 I HA -0.379 3.791 4.170 0.000 0.000 0.246 238 I C 2.484 178.269 176.117 -0.554 0.000 1.093 238 I CA 2.035 63.031 61.300 -0.508 0.000 1.355 238 I CB -0.779 37.140 38.000 -0.136 0.000 1.046 238 I HN 0.131 nan 8.210 nan 0.000 0.413 239 Q N 1.202 120.793 119.800 -0.349 0.000 2.123 239 Q HA -0.175 4.165 4.340 0.000 0.000 0.199 239 Q C 2.112 177.906 176.000 -0.343 0.000 0.966 239 Q CA 1.596 57.213 55.803 -0.310 0.000 0.845 239 Q CB -0.168 28.466 28.738 -0.173 0.000 0.907 239 Q HN 0.280 nan 8.270 nan 0.000 0.439 240 K N -0.808 119.395 120.400 -0.328 0.000 2.097 240 K HA -0.103 4.217 4.320 0.000 0.000 0.206 240 K C 1.785 178.155 176.600 -0.383 0.000 1.049 240 K CA 1.381 57.498 56.287 -0.282 0.000 0.933 240 K CB 0.018 32.398 32.500 -0.200 0.000 0.717 240 K HN 0.137 nan 8.250 nan 0.000 0.442 241 V N 1.516 121.053 119.914 -0.629 0.000 2.307 241 V HA -0.241 3.879 4.120 0.000 0.000 0.245 241 V C 2.231 177.882 176.094 -0.738 0.000 1.045 241 V CA 1.629 63.483 62.300 -0.743 0.000 1.024 241 V CB -0.286 30.871 31.823 -1.110 0.000 0.651 241 V HN 0.308 nan 8.190 nan 0.000 0.449 242 I N -0.062 119.978 120.570 -0.884 0.000 2.252 242 I HA -0.196 3.975 4.170 0.000 0.000 0.245 242 I C 2.295 178.210 176.117 -0.336 0.000 1.102 242 I CA 1.364 62.145 61.300 -0.865 0.000 1.385 242 I CB -0.524 36.858 38.000 -1.030 0.000 1.064 242 I HN 0.326 nan 8.210 nan 0.000 0.414 243 D N 1.265 121.498 120.400 -0.278 0.000 2.088 243 D HA -0.190 4.450 4.640 0.000 0.000 0.191 243 D C 1.794 178.040 176.300 -0.090 0.000 0.992 243 D CA 1.596 55.511 54.000 -0.143 0.000 0.831 243 D CB -0.484 40.239 40.800 -0.130 0.000 0.973 243 D HN 0.379 nan 8.370 nan 0.000 0.447 244 Q N -0.548 119.181 119.800 -0.118 0.000 2.815 244 Q HA 0.435 4.775 4.340 0.000 0.000 0.235 244 Q C 0.206 176.197 176.000 -0.016 0.000 1.354 244 Q CA 0.286 56.054 55.803 -0.059 0.000 0.953 244 Q CB -1.930 nan 28.738 nan 0.000 1.613 244 Q HN 0.569 nan 8.270 nan 0.000 0.572 245 F N -1.157 118.820 119.950 0.046 0.000 2.329 245 F HA 0.285 4.813 4.527 0.000 0.000 0.418 245 F C 0.724 176.664 175.800 0.233 0.000 1.164 245 F CA 0.136 58.214 58.000 0.130 0.000 1.372 245 F CB -1.300 nan 39.000 nan 0.000 2.058 245 F HN 1.813 nan 8.300 nan 0.000 0.769 246 G N 0.000 109.029 108.800 0.381 0.000 5.446 246 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 246 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 246 G CA 0.000 45.254 45.100 0.256 0.000 0.502 246 G HN 0.000 nan 8.290 nan 0.000 0.925