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 1sg8_1_B DATA FIRST_RESID 16 DATA SEQUENCE IVEGSDAEIG MSPWQVMLFR SPQELLcGAS LISDRWVLTA AHcLTENDLL DATA SEQUENCE VRIGKHSRTR YANIEKISML EKIYIHPRYN WENLDRDIAL MKLKKPVAFS DATA SEQUENCE DYIHPVCLPD RETLLQAGYK GRVTGWGNLK ETWXGQPSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAYK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRDGKY GFYTHVFRLK KWIQKVIDQF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.147 176.117 0.050 0.000 1.063 16 I CA 0.000 61.328 61.300 0.047 0.000 1.566 16 I CB 0.000 38.005 38.000 0.008 0.000 1.214 17 V N 5.993 125.946 119.914 0.065 0.000 2.481 17 V HA 0.442 4.562 4.120 0.000 0.000 0.286 17 V C 0.832 176.963 176.094 0.063 0.000 1.042 17 V CA -0.257 62.082 62.300 0.064 0.000 0.928 17 V CB 1.273 33.140 31.823 0.072 0.000 0.986 17 V HN 0.855 nan 8.190 nan 0.000 0.462 18 E N 1.408 121.638 120.200 0.050 0.000 2.637 18 E HA -0.176 4.174 4.350 0.000 0.000 0.265 18 E C 0.499 177.127 176.600 0.046 0.000 1.073 18 E CA 1.000 57.429 56.400 0.048 0.000 0.778 18 E CB -1.281 28.457 29.700 0.064 0.000 1.362 18 E HN 0.982 nan 8.360 nan 0.000 0.413 19 G N -0.170 108.648 108.800 0.031 0.000 2.642 19 G HA2 0.712 4.672 3.960 0.000 0.000 0.291 19 G HA3 0.712 4.672 3.960 0.000 0.000 0.291 19 G C -0.109 174.792 174.900 0.002 0.000 1.345 19 G CA 0.306 45.416 45.100 0.017 0.000 1.043 19 G HN 0.267 nan 8.290 nan 0.000 0.528 20 S N -1.077 114.616 115.700 -0.013 0.000 2.627 20 S HA 0.511 4.981 4.470 0.000 0.000 0.283 20 S C -1.474 173.105 174.600 -0.035 0.000 1.127 20 S CA -0.931 57.260 58.200 -0.016 0.000 0.863 20 S CB 1.995 65.191 63.200 -0.006 0.000 1.121 20 S HN 0.411 nan 8.310 nan 0.000 0.479 21 D N 1.501 121.884 120.400 -0.028 0.000 2.443 21 D HA 0.454 5.094 4.640 0.000 0.000 0.239 21 D C 0.353 176.640 176.300 -0.022 0.000 1.136 21 D CA 0.424 54.403 54.000 -0.035 0.000 0.879 21 D CB 0.704 41.503 40.800 -0.001 0.000 1.195 21 D HN 0.834 nan 8.370 nan 0.000 0.443 22 A N 2.641 125.440 122.820 -0.035 0.000 2.354 22 A HA 0.210 4.530 4.320 0.000 0.000 0.269 22 A C 0.506 178.143 177.584 0.090 0.000 1.109 22 A CA -0.470 51.556 52.037 -0.017 0.000 0.800 22 A CB 0.375 19.323 19.000 -0.087 0.000 1.045 22 A HN 0.511 nan 8.150 nan 0.000 0.489 23 E N 0.476 120.683 120.200 0.012 0.000 2.392 23 E HA 0.209 4.559 4.350 0.000 0.000 0.259 23 E C -0.677 175.898 176.600 -0.042 0.000 1.108 23 E CA -0.408 55.988 56.400 -0.008 0.000 0.916 23 E CB 0.542 30.219 29.700 -0.037 0.000 0.989 23 E HN 0.504 nan 8.360 nan 0.000 0.432 24 I N 1.662 122.159 120.570 -0.122 0.000 2.668 24 I HA 0.028 4.198 4.170 0.000 0.000 0.285 24 I C 1.355 177.437 176.117 -0.058 0.000 1.168 24 I CA 1.399 62.600 61.300 -0.164 0.000 1.424 24 I CB 0.057 37.955 38.000 -0.170 0.000 1.377 24 I HN 0.789 nan 8.210 nan 0.000 0.560 25 G N 4.973 113.755 108.800 -0.030 0.000 2.148 25 G HA2 -0.360 3.600 3.960 0.000 0.000 0.254 25 G HA3 -0.360 3.600 3.960 0.000 0.000 0.254 25 G C 1.022 175.770 174.900 -0.254 0.000 0.981 25 G CA 0.582 45.615 45.100 -0.111 0.000 0.670 25 G HN 0.627 nan 8.290 nan 0.000 0.528 26 M N -0.227 119.231 119.600 -0.235 0.000 2.254 26 M HA 0.234 4.714 4.480 0.000 0.000 0.265 26 M C 1.265 177.244 176.300 -0.535 0.000 1.066 26 M CA 1.923 57.040 55.300 -0.303 0.000 1.123 26 M CB 0.286 32.764 32.600 -0.202 0.000 1.388 26 M HN 0.167 nan 8.290 nan 0.000 0.425 27 S N 0.642 115.998 115.700 -0.574 0.000 2.204 27 S HA 0.306 4.776 4.470 0.000 0.000 0.178 27 S C -1.906 172.117 174.600 -0.962 0.000 1.493 27 S CA -1.199 56.468 58.200 -0.888 0.000 1.266 27 S CB 0.687 63.595 63.200 -0.487 0.000 1.232 27 S HN 0.277 nan 8.310 nan 0.000 0.406 28 P HA -0.065 nan 4.420 nan 0.000 0.226 28 P C 0.668 177.734 177.300 -0.390 0.000 1.146 28 P CA 0.880 63.623 63.100 -0.596 0.000 0.773 28 P CB -0.207 31.196 31.700 -0.495 0.000 0.772 29 W N -1.103 120.184 121.300 -0.021 0.000 3.211 29 W HA 0.418 5.078 4.660 0.000 0.000 0.292 29 W C 0.661 177.207 176.519 0.044 0.000 1.268 29 W CA -0.695 56.652 57.345 0.004 0.000 1.702 29 W CB -1.538 27.911 29.460 -0.020 0.000 1.092 29 W HN -0.170 nan 8.180 nan 0.000 0.643 30 Q N 2.279 122.116 119.800 0.061 0.000 2.263 30 Q HA 0.238 4.578 4.340 0.000 0.000 0.289 30 Q C -0.631 175.521 176.000 0.254 0.000 1.061 30 Q CA 0.419 56.305 55.803 0.139 0.000 0.927 30 Q CB 0.715 29.417 28.738 -0.060 0.000 1.154 30 Q HN 0.127 nan 8.270 nan 0.000 0.378 31 V N 5.548 125.645 119.914 0.305 0.000 2.680 31 V HA 0.457 4.577 4.120 0.000 0.000 0.309 31 V C -0.350 175.975 176.094 0.385 0.000 1.052 31 V CA -0.886 61.600 62.300 0.310 0.000 0.908 31 V CB 1.863 33.830 31.823 0.240 0.000 1.001 31 V HN 0.927 nan 8.190 nan 0.000 0.431 32 M N 4.695 124.461 119.600 0.277 0.000 2.114 32 M HA 0.543 5.023 4.480 0.000 0.000 0.332 32 M C -1.310 175.085 176.300 0.159 0.000 1.014 32 M CA -0.579 54.830 55.300 0.182 0.000 0.956 32 M CB 1.060 33.549 32.600 -0.185 0.000 1.551 32 M HN 0.660 nan 8.290 nan 0.000 0.427 33 L N 5.655 126.990 121.223 0.187 0.000 2.278 33 L HA 0.406 4.746 4.340 0.000 0.000 0.287 33 L C -1.529 175.468 176.870 0.211 0.000 1.072 33 L CA -0.109 54.830 54.840 0.165 0.000 0.819 33 L CB 0.391 42.523 42.059 0.120 0.000 1.176 33 L HN 0.674 nan 8.230 nan 0.000 0.435 34 F N 5.186 125.135 119.950 -0.000 0.000 2.458 34 F HA 0.508 5.035 4.527 0.000 0.000 0.336 34 F C 0.426 176.218 175.800 -0.014 0.000 1.114 34 F CA -0.590 57.398 58.000 -0.019 0.000 0.987 34 F CB 1.292 40.270 39.000 -0.037 0.000 1.130 34 F HN 0.457 nan 8.300 nan 0.000 0.458 35 R N 1.629 121.819 120.500 -0.517 0.000 2.611 35 R HA 0.376 4.716 4.340 0.000 0.000 0.243 35 R C -0.293 175.787 176.300 -0.365 0.000 1.260 35 R CA -0.484 55.402 56.100 -0.357 0.000 1.095 35 R CB 0.805 30.904 30.300 -0.335 0.000 1.259 35 R HN 0.631 nan 8.270 nan 0.000 0.575 36 S N 1.534 117.177 115.700 -0.095 0.000 2.498 36 S HA 0.183 4.654 4.470 0.000 0.000 0.281 36 S C -1.890 172.658 174.600 -0.085 0.000 1.265 36 S CA -1.386 56.767 58.200 -0.080 0.000 1.071 36 S CB 0.288 63.461 63.200 -0.045 0.000 0.894 36 S HN 0.409 nan 8.310 nan 0.000 0.491 37 P HA 0.166 nan 4.420 nan 0.000 0.278 37 P C -0.802 176.395 177.300 -0.171 0.000 1.238 37 P CA -0.600 62.444 63.100 -0.094 0.000 0.794 37 P CB 0.479 32.139 31.700 -0.068 0.000 0.955 38 Q N 1.519 121.229 119.800 -0.150 0.000 2.398 38 Q HA -0.040 4.300 4.340 0.000 0.000 0.329 38 Q C 0.147 175.913 176.000 -0.390 0.000 1.079 38 Q CA 1.373 57.020 55.803 -0.261 0.000 1.041 38 Q CB 0.269 29.033 28.738 0.042 0.000 1.084 38 Q HN 0.573 nan 8.270 nan 0.000 0.386 39 E N 2.424 122.077 120.200 -0.911 0.000 2.478 39 E HA 0.181 4.532 4.350 0.000 0.000 0.293 39 E C -1.787 174.471 176.600 -0.570 0.000 1.011 39 E CA -0.506 55.580 56.400 -0.524 0.000 0.834 39 E CB 1.191 30.720 29.700 -0.285 0.000 1.226 39 E HN 0.575 nan 8.360 nan 0.000 0.419 40 L N 6.815 127.990 121.223 -0.080 0.000 2.342 40 L HA 0.270 4.610 4.340 0.000 0.000 0.285 40 L C 0.104 177.003 176.870 0.048 0.000 1.095 40 L CA -0.164 54.743 54.840 0.111 0.000 0.843 40 L CB 0.146 42.305 42.059 0.168 0.000 1.201 40 L HN 0.783 nan 8.230 nan 0.000 0.445 41 L N 4.647 125.888 121.223 0.031 0.000 2.062 41 L HA 0.101 4.441 4.340 0.000 0.000 0.202 41 L C 0.655 177.566 176.870 0.068 0.000 1.079 41 L CA 0.579 55.432 54.840 0.022 0.000 0.755 41 L CB -0.002 42.049 42.059 -0.014 0.000 0.913 41 L HN 0.604 nan 8.230 nan 0.000 0.445 42 c N -2.138 116.520 118.600 0.097 0.000 3.311 42 c HA 0.708 5.278 4.570 0.000 0.000 0.366 42 c C 0.339 174.545 174.090 0.192 0.000 1.694 42 c CA -0.826 55.574 56.329 0.118 0.000 1.244 42 c CB 1.159 43.695 42.510 0.042 0.000 2.038 42 c HN 0.452 nan 8.230 nan 0.000 0.436 43 G N -0.321 108.599 108.800 0.200 0.000 2.509 43 G HA2 0.881 4.841 3.960 0.000 0.000 0.328 43 G HA3 0.881 4.841 3.960 0.000 0.000 0.328 43 G C -0.919 174.106 174.900 0.209 0.000 1.194 43 G CA 0.357 45.610 45.100 0.254 0.000 0.967 43 G HN 1.513 nan 8.290 nan 0.000 0.488 44 A N -0.672 122.286 122.820 0.230 0.000 2.511 44 A HA 0.861 5.181 4.320 0.000 0.000 0.293 44 A C -0.522 177.201 177.584 0.233 0.000 1.098 44 A CA 0.074 52.238 52.037 0.211 0.000 0.643 44 A CB 0.981 20.099 19.000 0.196 0.000 1.302 44 A HN 2.019 nan 8.150 nan 0.000 0.446 45 S N -0.003 115.833 115.700 0.228 0.000 2.541 45 S HA 0.685 5.155 4.470 0.000 0.000 0.280 45 S C -0.975 173.769 174.600 0.239 0.000 1.112 45 S CA -0.677 57.672 58.200 0.247 0.000 0.925 45 S CB 1.644 64.967 63.200 0.205 0.000 1.067 45 S HN 1.391 nan 8.310 nan 0.000 0.479 46 L N 4.527 125.909 121.223 0.265 0.000 2.278 46 L HA 0.445 4.785 4.340 0.000 0.000 0.287 46 L C 0.557 177.543 176.870 0.194 0.000 1.072 46 L CA -0.544 54.438 54.840 0.237 0.000 0.819 46 L CB 0.385 42.582 42.059 0.231 0.000 1.176 46 L HN 1.031 nan 8.230 nan 0.000 0.435 47 I N 1.535 122.222 120.570 0.195 0.000 3.941 47 I HA 0.217 4.387 4.170 0.000 0.000 0.321 47 I C 0.485 176.692 176.117 0.149 0.000 1.284 47 I CA 0.018 61.399 61.300 0.134 0.000 1.226 47 I CB 0.431 38.510 38.000 0.131 0.000 1.045 47 I HN 0.588 nan 8.210 nan 0.000 0.420 48 S N 0.714 116.561 115.700 0.246 0.000 2.661 48 S HA 0.188 4.658 4.470 0.000 0.000 0.268 48 S C -0.374 174.480 174.600 0.424 0.000 1.162 48 S CA -0.061 58.333 58.200 0.322 0.000 0.817 48 S CB 1.066 64.470 63.200 0.340 0.000 1.141 48 S HN 0.256 nan 8.310 nan 0.000 0.477 49 D N -0.558 120.111 120.400 0.448 0.000 2.352 49 D HA 0.137 4.777 4.640 0.000 0.000 0.232 49 D C 0.983 177.351 176.300 0.113 0.000 1.055 49 D CA 0.284 54.435 54.000 0.252 0.000 0.891 49 D CB -0.080 40.590 40.800 -0.216 0.000 0.897 49 D HN 0.516 nan 8.370 nan 0.000 0.529 50 R N -1.911 118.669 120.500 0.133 0.000 2.568 50 R HA 0.219 4.560 4.340 0.000 0.000 0.254 50 R C -0.706 175.421 176.300 -0.289 0.000 0.925 50 R CA -0.308 55.735 56.100 -0.095 0.000 1.025 50 R CB 0.703 30.913 30.300 -0.150 0.000 1.428 50 R HN 0.045 nan 8.270 nan 0.000 0.573 51 W N 0.229 121.593 121.300 0.107 0.000 2.666 51 W HA 0.551 5.211 4.660 0.000 0.000 0.334 51 W C -0.777 175.814 176.519 0.120 0.000 1.051 51 W CA -0.660 56.746 57.345 0.101 0.000 1.224 51 W CB 1.739 31.238 29.460 0.065 0.000 1.405 51 W HN -0.374 nan 8.180 nan 0.000 0.513 52 V N 4.348 124.480 119.914 0.364 0.000 2.588 52 V HA 0.421 4.541 4.120 0.000 0.000 0.304 52 V C -0.883 175.390 176.094 0.298 0.000 1.042 52 V CA -1.027 61.442 62.300 0.282 0.000 0.877 52 V CB 1.524 33.474 31.823 0.211 0.000 0.996 52 V HN 0.381 nan 8.190 nan 0.000 0.425 53 L N 4.600 125.977 121.223 0.257 0.000 2.322 53 L HA 0.926 5.266 4.340 0.000 0.000 0.279 53 L C -0.032 176.965 176.870 0.212 0.000 1.036 53 L CA 0.925 55.911 54.840 0.244 0.000 0.807 53 L CB 1.934 44.123 42.059 0.217 0.000 1.226 53 L HN 0.864 nan 8.230 nan 0.000 0.433 54 T N 2.526 117.197 114.554 0.194 0.000 2.693 54 T HA 0.764 5.114 4.350 0.000 0.000 0.304 54 T C -1.231 173.536 174.700 0.111 0.000 1.471 54 T CA -0.026 62.163 62.100 0.148 0.000 0.993 54 T CB 0.794 69.734 68.868 0.120 0.000 1.554 54 T HN 0.954 nan 8.240 nan 0.000 0.496 55 A N 0.496 123.352 122.820 0.060 0.000 2.304 55 A HA 0.744 5.064 4.320 0.000 0.000 0.271 55 A C 1.516 179.044 177.584 -0.093 0.000 1.091 55 A CA 0.371 52.428 52.037 0.034 0.000 0.812 55 A CB 0.014 19.078 19.000 0.108 0.000 1.056 55 A HN 1.292 nan 8.150 nan 0.000 0.489 56 A N 0.197 122.905 122.820 -0.186 0.000 1.970 56 A HA -0.037 4.283 4.320 0.000 0.000 0.216 56 A C 1.726 179.078 177.584 -0.385 0.000 1.170 56 A CA 1.423 53.177 52.037 -0.471 0.000 0.645 56 A CB -0.854 17.456 19.000 -1.150 0.000 0.816 56 A HN 1.055 nan 8.150 nan 0.000 0.447 57 H N -1.478 117.457 119.070 -0.226 0.000 2.561 57 H HA -0.026 4.530 4.556 0.000 0.000 0.278 57 H C 1.737 177.070 175.328 0.008 0.000 1.014 57 H CA 1.254 57.310 56.048 0.013 0.000 1.211 57 H CB -0.905 28.934 29.762 0.128 0.000 1.365 57 H HN 0.401 nan 8.280 nan 0.000 0.594 58 c N 1.043 119.352 118.600 -0.486 0.000 2.486 58 c HA 0.191 4.761 4.570 0.000 0.000 0.279 58 c C 1.703 175.710 174.090 -0.138 0.000 1.302 58 c CA -0.184 55.945 56.329 -0.334 0.000 1.720 58 c CB -0.469 41.878 42.510 -0.273 0.000 2.030 58 c HN 0.333 nan 8.230 nan 0.000 0.490 59 L N 0.241 121.399 121.223 -0.107 0.000 2.416 59 L HA 0.370 4.710 4.340 0.000 0.000 0.262 59 L C 0.462 177.307 176.870 -0.041 0.000 1.093 59 L CA 0.154 54.962 54.840 -0.054 0.000 0.801 59 L CB 0.567 42.609 42.059 -0.028 0.000 1.191 59 L HN 0.060 nan 8.230 nan 0.000 0.459 60 T N -1.082 113.457 114.554 -0.024 0.000 2.925 60 T HA 0.196 4.546 4.350 0.000 0.000 0.285 60 T C 0.755 175.443 174.700 -0.020 0.000 1.021 60 T CA -0.487 61.599 62.100 -0.023 0.000 1.042 60 T CB 1.310 70.165 68.868 -0.021 0.000 1.037 60 T HN 0.653 nan 8.240 nan 0.000 0.481 61 E N 2.671 122.858 120.200 -0.021 0.000 2.170 61 E HA -0.274 4.076 4.350 0.000 0.000 0.229 61 E C 1.908 178.503 176.600 -0.009 0.000 1.074 61 E CA 2.340 58.731 56.400 -0.015 0.000 0.930 61 E CB -0.352 29.336 29.700 -0.020 0.000 0.806 61 E HN 0.613 nan 8.360 nan 0.000 0.478 62 N N 0.709 119.402 118.700 -0.011 0.000 2.133 62 N HA -0.188 4.553 4.740 0.000 0.000 0.193 62 N C 1.269 176.773 175.510 -0.011 0.000 1.012 62 N CA 1.687 54.732 53.050 -0.010 0.000 0.871 62 N CB -0.486 37.995 38.487 -0.012 0.000 1.011 62 N HN 0.295 nan 8.380 nan 0.000 0.435 63 D N 0.104 120.494 120.400 -0.017 0.000 2.144 63 D HA 0.018 4.658 4.640 0.000 0.000 0.200 63 D C 0.565 176.851 176.300 -0.023 0.000 0.978 63 D CA 0.694 54.678 54.000 -0.026 0.000 0.833 63 D CB 0.119 40.899 40.800 -0.033 0.000 0.961 63 D HN 0.261 nan 8.370 nan 0.000 0.470 64 L N -0.054 121.165 121.223 -0.007 0.000 2.332 64 L HA 0.553 4.893 4.340 0.000 0.000 0.269 64 L C -0.325 176.572 176.870 0.044 0.000 1.016 64 L CA -0.900 53.949 54.840 0.014 0.000 0.809 64 L CB 1.574 43.644 42.059 0.018 0.000 1.280 64 L HN -0.168 nan 8.230 nan 0.000 0.447 65 L N 0.752 122.028 121.223 0.088 0.000 2.393 65 L HA 0.623 4.963 4.340 0.000 0.000 0.260 65 L C -1.115 175.830 176.870 0.125 0.000 1.002 65 L CA -0.881 54.023 54.840 0.107 0.000 0.818 65 L CB 2.865 45.014 42.059 0.149 0.000 1.369 65 L HN 0.220 nan 8.230 nan 0.000 0.412 66 V N 2.378 122.350 119.914 0.096 0.000 2.409 66 V HA 0.465 4.585 4.120 0.000 0.000 0.291 66 V C -0.423 175.717 176.094 0.077 0.000 1.020 66 V CA -0.535 61.825 62.300 0.100 0.000 0.848 66 V CB 1.771 33.651 31.823 0.095 0.000 0.990 66 V HN 0.639 nan 8.190 nan 0.000 0.430 67 R N 5.852 126.388 120.500 0.059 0.000 2.265 67 R HA 0.672 5.012 4.340 0.000 0.000 0.328 67 R C -0.996 175.335 176.300 0.052 0.000 0.969 67 R CA -0.394 55.710 56.100 0.007 0.000 0.832 67 R CB 1.572 31.798 30.300 -0.124 0.000 1.139 67 R HN 0.582 nan 8.270 nan 0.000 0.457 68 I N 0.473 121.089 120.570 0.077 0.000 2.648 68 I HA 0.403 4.573 4.170 0.000 0.000 0.304 68 I C 1.147 177.329 176.117 0.108 0.000 1.009 68 I CA -0.522 60.850 61.300 0.121 0.000 1.114 68 I CB 1.965 40.049 38.000 0.139 0.000 1.293 68 I HN 0.863 nan 8.210 nan 0.000 0.449 69 G N 2.944 111.827 108.800 0.139 0.000 2.148 69 G HA2 -0.239 3.721 3.960 0.000 0.000 0.254 69 G HA3 -0.239 3.721 3.960 0.000 0.000 0.254 69 G C 0.222 175.189 174.900 0.111 0.000 0.981 69 G CA -0.202 44.975 45.100 0.128 0.000 0.670 69 G HN 0.607 nan 8.290 nan 0.000 0.528 70 K N -1.133 119.366 120.400 0.165 0.000 2.219 70 K HA 0.502 4.822 4.320 0.000 0.000 0.258 70 K C 0.840 177.701 176.600 0.435 0.000 1.008 70 K CA 0.125 56.516 56.287 0.173 0.000 0.928 70 K CB 0.823 33.289 32.500 -0.057 0.000 0.983 70 K HN 0.397 nan 8.250 nan 0.000 0.484 71 H N -0.617 118.591 119.070 0.230 0.000 2.312 71 H HA 0.114 4.671 4.556 0.000 0.000 0.215 71 H C 0.027 175.565 175.328 0.349 0.000 0.870 71 H CA 0.144 56.347 56.048 0.257 0.000 0.982 71 H CB 0.480 30.270 29.762 0.048 0.000 1.330 71 H HN 0.447 nan 8.280 nan 0.000 0.399 72 S N 0.751 116.544 115.700 0.154 0.000 2.548 72 S HA 0.146 4.616 4.470 0.000 0.000 0.277 72 S C 1.383 175.899 174.600 -0.140 0.000 1.315 72 S CA -0.414 57.796 58.200 0.017 0.000 1.050 72 S CB 0.955 64.147 63.200 -0.013 0.000 0.918 72 S HN 0.535 nan 8.310 nan 0.000 0.497 73 R N 1.944 122.357 120.500 -0.146 0.000 2.066 73 R HA -0.072 4.268 4.340 0.000 0.000 0.232 73 R C 2.021 178.132 176.300 -0.314 0.000 1.131 73 R CA 2.216 58.084 56.100 -0.387 0.000 0.955 73 R CB -0.728 29.525 30.300 -0.078 0.000 0.851 73 R HN 0.891 nan 8.270 nan 0.000 0.432 74 T N -1.721 112.736 114.554 -0.162 0.000 2.990 74 T HA 0.040 4.390 4.350 0.000 0.000 0.237 74 T C 1.061 175.695 174.700 -0.111 0.000 1.009 74 T CA -0.292 61.740 62.100 -0.113 0.000 1.195 74 T CB -0.408 68.430 68.868 -0.049 0.000 0.885 74 T HN 0.163 nan 8.240 nan 0.000 0.424 75 R N 1.045 121.498 120.500 -0.079 0.000 2.538 75 R HA 0.015 4.355 4.340 0.000 0.000 0.273 75 R C 0.031 176.296 176.300 -0.057 0.000 0.967 75 R CA -0.174 55.895 56.100 -0.052 0.000 1.101 75 R CB -0.136 30.134 30.300 -0.051 0.000 0.908 75 R HN 0.545 nan 8.270 nan 0.000 0.411 76 Y N 3.445 123.666 120.300 -0.130 0.000 2.421 76 Y HA 0.549 5.099 4.550 0.000 0.000 0.366 76 Y C -0.703 175.132 175.900 -0.109 0.000 1.360 76 Y CA -0.304 57.710 58.100 -0.144 0.000 1.663 76 Y CB 0.921 39.306 38.460 -0.125 0.000 1.677 76 Y HN 0.715 nan 8.280 nan 0.000 0.584 77 A N 1.544 123.898 122.820 -0.776 0.000 2.566 77 A HA 0.446 4.766 4.320 0.000 0.000 0.297 77 A C -0.501 176.915 177.584 -0.280 0.000 1.059 77 A CA -0.184 51.520 52.037 -0.556 0.000 0.691 77 A CB 0.679 19.543 19.000 -0.227 0.000 1.282 77 A HN 0.914 nan 8.150 nan 0.000 0.401 78 N N -0.300 118.297 118.700 -0.171 0.000 2.955 78 N HA -0.198 4.542 4.740 0.000 0.000 0.230 78 N C 0.678 176.138 175.510 -0.083 0.000 0.891 78 N CA 2.010 55.008 53.050 -0.086 0.000 1.002 78 N CB -0.908 37.541 38.487 -0.065 0.000 1.063 78 N HN 0.566 nan 8.380 nan 0.000 0.601 79 I N 0.948 121.423 120.570 -0.159 0.000 3.345 79 I HA 0.023 4.193 4.170 0.000 0.000 0.258 79 I C 1.256 177.321 176.117 -0.087 0.000 1.134 79 I CA 0.677 61.884 61.300 -0.155 0.000 1.457 79 I CB -0.660 37.140 38.000 -0.334 0.000 1.425 79 I HN 0.217 nan 8.210 nan 0.000 0.461 80 E N 2.814 122.929 120.200 -0.143 0.000 2.301 80 E HA 0.254 4.604 4.350 0.000 0.000 0.275 80 E C -0.381 176.211 176.600 -0.014 0.000 1.030 80 E CA -0.515 55.844 56.400 -0.069 0.000 0.852 80 E CB 1.368 31.000 29.700 -0.113 0.000 1.060 80 E HN -0.080 nan 8.360 nan 0.000 0.401 81 K N 3.302 123.727 120.400 0.042 0.000 2.221 81 K HA 0.445 4.766 4.320 0.000 0.000 0.258 81 K C -0.604 176.037 176.600 0.070 0.000 0.944 81 K CA -0.746 55.580 56.287 0.066 0.000 0.823 81 K CB 1.555 34.101 32.500 0.078 0.000 1.113 81 K HN 0.614 nan 8.250 nan 0.000 0.431 82 I N 1.642 122.257 120.570 0.075 0.000 2.377 82 I HA 0.239 4.409 4.170 0.000 0.000 0.293 82 I C -0.093 176.052 176.117 0.047 0.000 0.987 82 I CA -0.391 60.943 61.300 0.057 0.000 1.185 82 I CB 1.906 39.935 38.000 0.049 0.000 1.341 82 I HN 0.375 nan 8.210 nan 0.000 0.455 83 S N 6.338 122.065 115.700 0.045 0.000 2.570 83 S HA 0.633 5.104 4.470 0.000 0.000 0.286 83 S C -0.432 174.185 174.600 0.029 0.000 1.099 83 S CA -0.850 57.370 58.200 0.033 0.000 0.913 83 S CB 2.191 65.412 63.200 0.035 0.000 1.085 83 S HN 0.439 nan 8.310 nan 0.000 0.480 84 M N 2.038 121.646 119.600 0.014 0.000 2.368 84 M HA 0.480 4.960 4.480 0.000 0.000 0.311 84 M C -0.965 175.334 176.300 -0.000 0.000 1.168 84 M CA -0.508 54.798 55.300 0.010 0.000 1.044 84 M CB 0.523 33.124 32.600 0.002 0.000 1.506 84 M HN 0.381 nan 8.290 nan 0.000 0.475 85 L N 1.018 122.241 121.223 -0.000 0.000 2.282 85 L HA 0.289 4.629 4.340 0.000 0.000 0.288 85 L C 1.006 177.862 176.870 -0.023 0.000 1.033 85 L CA -0.213 54.620 54.840 -0.011 0.000 0.807 85 L CB 1.245 43.306 42.059 0.003 0.000 1.209 85 L HN 0.841 nan 8.230 nan 0.000 0.423 86 E N 2.184 122.360 120.200 -0.040 0.000 2.042 86 E HA 0.015 4.365 4.350 0.000 0.000 0.189 86 E C 0.294 176.877 176.600 -0.028 0.000 0.974 86 E CA 0.881 57.262 56.400 -0.031 0.000 0.806 86 E CB 0.653 30.327 29.700 -0.043 0.000 0.769 86 E HN 0.312 nan 8.360 nan 0.000 0.451 87 K N 0.276 120.653 120.400 -0.038 0.000 2.532 87 K HA 0.423 4.743 4.320 0.000 0.000 0.265 87 K C -1.529 174.965 176.600 -0.176 0.000 0.948 87 K CA -0.691 55.513 56.287 -0.139 0.000 0.842 87 K CB 1.712 34.104 32.500 -0.180 0.000 1.392 87 K HN 0.066 nan 8.250 nan 0.000 0.436 88 I N 3.379 123.771 120.570 -0.296 0.000 2.378 88 I HA 0.314 4.484 4.170 0.000 0.000 0.291 88 I C -0.940 175.006 176.117 -0.285 0.000 0.992 88 I CA -0.905 60.312 61.300 -0.137 0.000 1.154 88 I CB 1.054 39.025 38.000 -0.047 0.000 1.315 88 I HN 0.407 nan 8.210 nan 0.000 0.448 89 Y N 6.691 127.106 120.300 0.192 0.000 2.356 89 Y HA 0.539 5.089 4.550 0.000 0.000 0.334 89 Y C -0.016 176.121 175.900 0.395 0.000 0.958 89 Y CA -0.562 57.694 58.100 0.260 0.000 1.196 89 Y CB 1.188 39.770 38.460 0.204 0.000 1.137 89 Y HN 0.339 nan 8.280 nan 0.000 0.485 90 I N 3.390 124.182 120.570 0.370 0.000 2.377 90 I HA 0.165 4.335 4.170 0.000 0.000 0.293 90 I C 0.246 176.405 176.117 0.070 0.000 0.987 90 I CA -0.949 60.458 61.300 0.178 0.000 1.185 90 I CB 0.970 39.043 38.000 0.121 0.000 1.341 90 I HN 0.603 nan 8.210 nan 0.000 0.455 91 H N 8.653 127.398 119.070 -0.542 0.000 3.125 91 H HA 0.016 4.572 4.556 0.000 0.000 0.310 91 H C -1.587 173.600 175.328 -0.234 0.000 0.980 91 H CA -0.753 54.739 56.048 -0.927 0.000 1.422 91 H CB 1.302 30.428 29.762 -1.061 0.000 1.432 91 H HN 0.390 nan 8.280 nan 0.000 0.577 92 P HA -0.142 nan 4.420 nan 0.000 0.220 92 P C 1.139 178.513 177.300 0.123 0.000 1.148 92 P CA 1.569 64.679 63.100 0.015 0.000 0.803 92 P CB 0.094 31.787 31.700 -0.012 0.000 0.782 93 R N -0.812 119.873 120.500 0.307 0.000 2.334 93 R HA 0.011 4.351 4.340 0.000 0.000 0.220 93 R C 0.736 177.119 176.300 0.139 0.000 0.917 93 R CA -0.326 55.905 56.100 0.219 0.000 1.073 93 R CB -2.064 28.374 30.300 0.230 0.000 1.056 93 R HN 0.270 nan 8.270 nan 0.000 0.506 94 Y N 1.727 122.064 120.300 0.061 0.000 2.729 94 Y HA 0.182 4.732 4.550 0.000 0.000 0.331 94 Y C -0.255 175.644 175.900 -0.002 0.000 1.208 94 Y CA -0.663 57.438 58.100 0.002 0.000 1.521 94 Y CB 0.193 38.692 38.460 0.064 0.000 1.233 94 Y HN 0.319 nan 8.280 nan 0.000 0.539 95 N N 8.219 126.782 118.700 -0.227 0.000 2.569 95 N HA 0.160 4.900 4.740 0.000 0.000 0.254 95 N C -0.860 174.356 175.510 -0.491 0.000 1.004 95 N CA -0.872 51.865 53.050 -0.522 0.000 0.904 95 N CB 0.161 38.445 38.487 -0.339 0.000 1.165 95 N HN 0.673 nan 8.380 nan 0.000 0.513 96 W N 3.958 124.897 121.300 -0.602 0.000 2.666 96 W HA 0.301 4.961 4.660 0.000 0.000 0.445 96 W C 0.840 177.216 176.519 -0.238 0.000 0.693 96 W CA -0.600 56.551 57.345 -0.322 0.000 2.192 96 W CB -0.649 28.643 29.460 -0.280 0.000 1.086 96 W HN 0.591 nan 8.180 nan 0.000 0.747 97 E N 3.164 123.140 120.200 -0.373 0.000 2.446 97 E HA -0.369 3.981 4.350 0.000 0.000 0.248 97 E C 0.890 177.307 176.600 -0.305 0.000 1.081 97 E CA 3.240 59.469 56.400 -0.285 0.000 1.143 97 E CB -0.312 29.230 29.700 -0.263 0.000 1.012 97 E HN 0.516 nan 8.360 nan 0.000 0.487 98 N N -1.603 116.899 118.700 -0.330 0.000 2.110 98 N HA 0.054 4.795 4.740 0.000 0.000 0.230 98 N C 0.162 175.405 175.510 -0.444 0.000 1.353 98 N CA 0.316 53.083 53.050 -0.472 0.000 0.807 98 N CB -0.256 37.958 38.487 -0.455 0.000 1.244 98 N HN 0.280 nan 8.380 nan 0.000 0.504 99 L N 0.506 121.600 121.223 -0.215 0.000 3.512 99 L HA -0.216 4.125 4.340 0.000 0.000 0.446 99 L C -0.772 176.129 176.870 0.053 0.000 1.290 99 L CA 0.480 55.324 54.840 0.005 0.000 0.871 99 L CB -1.488 40.546 42.059 -0.041 0.000 1.767 99 L HN 0.271 nan 8.230 nan 0.000 0.855 100 D N 0.692 121.090 120.400 -0.003 0.000 2.345 100 D HA 0.406 5.046 4.640 0.000 0.000 0.247 100 D C 0.881 177.204 176.300 0.038 0.000 1.108 100 D CA 0.129 54.134 54.000 0.008 0.000 0.894 100 D CB 0.581 41.348 40.800 -0.054 0.000 1.203 100 D HN 0.206 nan 8.370 nan 0.000 0.430 101 R N 1.252 121.739 120.500 -0.022 0.000 3.423 101 R HA -0.206 4.135 4.340 0.000 0.000 0.271 101 R C -0.933 175.322 176.300 -0.075 0.000 1.093 101 R CA 0.577 56.574 56.100 -0.171 0.000 0.730 101 R CB -1.567 28.505 30.300 -0.380 0.000 1.190 101 R HN 0.419 nan 8.270 nan 0.000 0.437 102 D N 1.074 121.492 120.400 0.030 0.000 2.435 102 D HA 0.422 5.062 4.640 0.000 0.000 0.230 102 D C -0.139 176.136 176.300 -0.043 0.000 1.215 102 D CA 0.184 54.189 54.000 0.007 0.000 0.947 102 D CB 0.303 41.191 40.800 0.147 0.000 1.048 102 D HN 0.358 nan 8.370 nan 0.000 0.512 103 I N 1.439 121.913 120.570 -0.159 0.000 2.882 103 I HA 0.659 4.830 4.170 0.000 0.000 0.298 103 I C -2.066 173.998 176.117 -0.088 0.000 1.462 103 I CA -0.540 60.723 61.300 -0.062 0.000 1.000 103 I CB 1.694 39.689 38.000 -0.008 0.000 1.340 103 I HN 0.368 nan 8.210 nan 0.000 0.462 104 A N 6.451 129.344 122.820 0.121 0.000 2.577 104 A HA 0.730 5.050 4.320 0.000 0.000 0.297 104 A C -2.171 175.656 177.584 0.406 0.000 1.060 104 A CA -0.460 51.736 52.037 0.266 0.000 0.697 104 A CB 1.358 20.429 19.000 0.117 0.000 1.281 104 A HN 0.606 nan 8.150 nan 0.000 0.402 105 L N 1.468 123.031 121.223 0.568 0.000 2.334 105 L HA 0.786 5.126 4.340 0.000 0.000 0.270 105 L C -0.205 176.992 176.870 0.546 0.000 1.018 105 L CA -0.532 54.614 54.840 0.510 0.000 0.811 105 L CB 1.935 44.227 42.059 0.389 0.000 1.271 105 L HN 0.765 nan 8.230 nan 0.000 0.443 106 M N 2.235 122.136 119.600 0.501 0.000 2.213 106 M HA 0.344 4.825 4.480 0.000 0.000 0.286 106 M C -1.028 175.322 176.300 0.084 0.000 1.008 106 M CA -0.609 54.873 55.300 0.302 0.000 0.937 106 M CB 2.386 35.095 32.600 0.182 0.000 1.600 106 M HN 0.291 nan 8.290 nan 0.000 0.450 107 K N 3.556 123.849 120.400 -0.177 0.000 2.201 107 K HA 0.636 4.956 4.320 0.000 0.000 0.278 107 K C -1.292 175.117 176.600 -0.319 0.000 1.027 107 K CA -0.310 55.554 56.287 -0.705 0.000 0.909 107 K CB 0.872 32.874 32.500 -0.830 0.000 1.062 107 K HN 0.694 nan 8.250 nan 0.000 0.465 108 L N 5.022 126.062 121.223 -0.305 0.000 2.395 108 L HA 0.229 4.569 4.340 0.000 0.000 0.269 108 L C 1.311 178.105 176.870 -0.126 0.000 1.133 108 L CA -0.449 54.305 54.840 -0.143 0.000 0.812 108 L CB 1.021 43.027 42.059 -0.088 0.000 1.125 108 L HN 0.782 nan 8.230 nan 0.000 0.452 109 K N 0.885 121.243 120.400 -0.070 0.000 2.097 109 K HA -0.110 4.211 4.320 0.000 0.000 0.206 109 K C 0.279 176.849 176.600 -0.049 0.000 1.049 109 K CA 1.388 57.645 56.287 -0.050 0.000 0.933 109 K CB 0.040 32.523 32.500 -0.028 0.000 0.717 109 K HN 0.254 nan 8.250 nan 0.000 0.442 110 K N 0.541 120.914 120.400 -0.045 0.000 2.443 110 K HA 0.226 4.546 4.320 0.000 0.000 0.252 110 K C -2.772 173.801 176.600 -0.044 0.000 0.933 110 K CA -2.591 53.673 56.287 -0.039 0.000 0.792 110 K CB 1.604 34.090 32.500 -0.023 0.000 1.185 110 K HN -0.228 nan 8.250 nan 0.000 0.425 111 P HA -0.036 nan 4.420 nan 0.000 0.266 111 P C -0.577 176.690 177.300 -0.056 0.000 1.195 111 P CA -0.389 62.675 63.100 -0.061 0.000 0.768 111 P CB 0.945 32.599 31.700 -0.077 0.000 0.838 112 V N 2.484 122.375 119.914 -0.040 0.000 2.539 112 V HA 0.527 4.648 4.120 0.000 0.000 0.292 112 V C 0.071 176.095 176.094 -0.117 0.000 1.045 112 V CA -0.706 61.588 62.300 -0.010 0.000 0.945 112 V CB 1.126 33.010 31.823 0.102 0.000 0.993 112 V HN 0.792 nan 8.190 nan 0.000 0.464 113 A N 6.471 129.252 122.820 -0.066 0.000 2.366 113 A HA 0.642 4.962 4.320 0.000 0.000 0.272 113 A C -0.443 177.184 177.584 0.073 0.000 1.135 113 A CA -0.289 51.682 52.037 -0.111 0.000 0.804 113 A CB -0.064 18.916 19.000 -0.035 0.000 1.064 113 A HN 0.662 nan 8.150 nan 0.000 0.499 114 F N 1.557 121.538 119.950 0.050 0.000 2.406 114 F HA 0.537 5.064 4.527 0.000 0.000 0.327 114 F C 1.288 177.131 175.800 0.072 0.000 1.153 114 F CA -0.138 57.906 58.000 0.073 0.000 1.218 114 F CB 0.987 40.037 39.000 0.083 0.000 1.215 114 F HN 0.755 nan 8.300 nan 0.000 0.570 115 S N -0.700 115.168 115.700 0.280 0.000 2.790 115 S HA 0.338 4.809 4.470 0.000 0.000 0.292 115 S C -0.021 174.549 174.600 -0.049 0.000 1.197 115 S CA -0.771 57.492 58.200 0.107 0.000 0.851 115 S CB 1.271 64.544 63.200 0.122 0.000 1.217 115 S HN 0.347 nan 8.310 nan 0.000 0.526 116 D N -0.140 120.077 120.400 -0.305 0.000 2.309 116 D HA 0.065 4.705 4.640 0.000 0.000 0.212 116 D C 0.630 176.506 176.300 -0.707 0.000 0.968 116 D CA 1.398 55.043 54.000 -0.592 0.000 0.882 116 D CB -0.251 40.011 40.800 -0.897 0.000 0.918 116 D HN 0.579 nan 8.370 nan 0.000 0.503 117 Y N -0.722 119.555 120.300 -0.038 0.000 2.444 117 Y HA 0.355 4.905 4.550 0.000 0.000 0.252 117 Y C 0.772 176.648 175.900 -0.041 0.000 1.091 117 Y CA -0.276 57.787 58.100 -0.062 0.000 1.276 117 Y CB 0.794 39.228 38.460 -0.044 0.000 1.170 117 Y HN -0.184 nan 8.280 nan 0.000 0.517 118 I N 0.723 121.363 120.570 0.116 0.000 2.420 118 I HA 0.315 4.485 4.170 0.000 0.000 0.282 118 I C -1.163 175.013 176.117 0.099 0.000 1.019 118 I CA -0.414 60.966 61.300 0.134 0.000 1.130 118 I CB 1.049 39.182 38.000 0.223 0.000 1.262 118 I HN 0.030 nan 8.210 nan 0.000 0.454 119 H N 7.077 126.056 119.070 -0.152 0.000 2.894 119 H HA 0.493 5.049 4.556 0.000 0.000 0.367 119 H C -2.810 172.460 175.328 -0.097 0.000 1.144 119 H CA -1.387 54.477 56.048 -0.308 0.000 1.180 119 H CB 3.174 32.824 29.762 -0.187 0.000 1.758 119 H HN 0.221 nan 8.280 nan 0.000 0.541 120 P HA 0.100 nan 4.420 nan 0.000 0.278 120 P C -0.620 176.738 177.300 0.097 0.000 1.238 120 P CA -0.294 62.736 63.100 -0.116 0.000 0.794 120 P CB 1.945 33.467 31.700 -0.296 0.000 0.955 121 V N 3.009 122.896 119.914 -0.045 0.000 2.997 121 V HA 0.268 4.388 4.120 0.000 0.000 0.311 121 V C -0.230 175.649 176.094 -0.357 0.000 1.066 121 V CA -0.426 61.524 62.300 -0.583 0.000 1.039 121 V CB 1.229 32.354 31.823 -1.163 0.000 1.081 121 V HN 0.679 nan 8.190 nan 0.000 0.467 122 C N 5.512 124.539 119.300 -0.456 0.000 2.401 122 C HA 0.506 4.966 4.460 0.000 0.000 0.365 122 C C 0.353 175.235 174.990 -0.179 0.000 1.250 122 C CA -0.942 57.852 59.018 -0.373 0.000 2.131 122 C CB -0.192 27.076 27.740 -0.787 0.000 2.445 122 C HN 0.760 nan 8.230 nan 0.000 0.550 123 L N 4.965 126.185 121.223 -0.005 0.000 2.466 123 L HA 0.392 4.732 4.340 0.000 0.000 0.257 123 L C -1.732 175.324 176.870 0.309 0.000 1.189 123 L CA -1.099 53.819 54.840 0.131 0.000 0.813 123 L CB 0.399 42.528 42.059 0.116 0.000 1.118 123 L HN 0.461 nan 8.230 nan 0.000 0.471 124 P HA 0.266 nan 4.420 nan 0.000 0.285 124 P C -1.899 175.540 177.300 0.232 0.000 1.269 124 P CA -0.543 62.710 63.100 0.255 0.000 0.844 124 P CB 1.630 33.420 31.700 0.151 0.000 1.094 125 D N -0.508 119.886 120.400 -0.010 0.000 2.553 125 D HA 0.319 4.959 4.640 0.000 0.000 0.249 125 D C 1.318 177.262 176.300 -0.593 0.000 1.062 125 D CA -0.957 53.033 54.000 -0.016 0.000 1.085 125 D CB 0.874 41.693 40.800 0.031 0.000 1.350 125 D HN 0.169 nan 8.370 nan 0.000 0.575 126 R N -0.449 119.783 120.500 -0.447 0.000 2.096 126 R HA -0.179 4.161 4.340 0.000 0.000 0.240 126 R C 1.559 177.594 176.300 -0.442 0.000 1.139 126 R CA 1.498 57.238 56.100 -0.600 0.000 0.952 126 R CB -0.062 30.206 30.300 -0.054 0.000 0.854 126 R HN 0.490 nan 8.270 nan 0.000 0.436 127 E N 0.050 120.087 120.200 -0.271 0.000 2.085 127 E HA -0.098 4.252 4.350 0.000 0.000 0.194 127 E C 0.221 176.646 176.600 -0.292 0.000 0.994 127 E CA 1.057 57.323 56.400 -0.222 0.000 0.801 127 E CB -0.221 29.386 29.700 -0.155 0.000 0.743 127 E HN 0.276 nan 8.360 nan 0.000 0.453 128 T N 2.517 116.842 114.554 -0.382 0.000 2.761 128 T HA 0.124 4.474 4.350 0.000 0.000 0.287 128 T C 0.781 175.250 174.700 -0.385 0.000 0.931 128 T CA 0.039 61.866 62.100 -0.456 0.000 1.164 128 T CB 0.500 69.005 68.868 -0.605 0.000 0.876 128 T HN 0.070 nan 8.240 nan 0.000 0.534 129 L N 2.397 123.567 121.223 -0.087 0.000 2.794 129 L HA -0.148 4.192 4.340 0.000 0.000 0.442 129 L C 0.969 177.811 176.870 -0.045 0.000 0.710 129 L CA 0.925 55.771 54.840 0.010 0.000 2.990 129 L CB -1.280 40.736 42.059 -0.073 0.000 0.803 129 L HN 0.630 nan 8.230 nan 0.000 0.711 130 L N 2.174 123.280 121.223 -0.195 0.000 2.511 130 L HA 0.068 4.408 4.340 0.000 0.000 0.239 130 L C 0.381 177.049 176.870 -0.337 0.000 1.400 130 L CA 0.247 54.896 54.840 -0.319 0.000 1.226 130 L CB -0.332 41.491 42.059 -0.394 0.000 1.475 130 L HN 0.246 nan 8.230 nan 0.000 0.428 131 Q N 0.965 120.511 119.800 -0.424 0.000 2.309 131 Q HA 0.457 4.798 4.340 0.000 0.000 0.264 131 Q C -0.045 175.665 176.000 -0.483 0.000 1.008 131 Q CA -0.487 54.947 55.803 -0.614 0.000 0.853 131 Q CB 2.270 30.263 28.738 -1.241 0.000 1.314 131 Q HN 0.387 nan 8.270 nan 0.000 0.448 132 A N 0.676 123.296 122.820 -0.334 0.000 2.511 132 A HA 0.446 4.766 4.320 0.000 0.000 0.242 132 A C 1.200 178.696 177.584 -0.148 0.000 1.069 132 A CA 1.165 53.080 52.037 -0.204 0.000 0.763 132 A CB -0.355 18.550 19.000 -0.158 0.000 1.001 132 A HN 0.997 nan 8.150 nan 0.000 0.498 133 G N 0.750 109.529 108.800 -0.035 0.000 2.345 133 G HA2 -0.213 3.747 3.960 0.000 0.000 0.218 133 G HA3 -0.213 3.747 3.960 0.000 0.000 0.218 133 G C 0.131 175.158 174.900 0.213 0.000 1.058 133 G CA 0.175 45.320 45.100 0.076 0.000 0.632 133 G HN 0.762 nan 8.290 nan 0.000 0.508 134 Y N 2.737 123.007 120.300 -0.049 0.000 2.511 134 Y HA 0.492 5.042 4.550 0.000 0.000 0.332 134 Y C 1.304 177.189 175.900 -0.024 0.000 1.177 134 Y CA -0.578 57.495 58.100 -0.046 0.000 1.422 134 Y CB 0.530 38.948 38.460 -0.070 0.000 1.271 134 Y HN 0.137 nan 8.280 nan 0.000 0.550 135 K N 1.760 122.215 120.400 0.092 0.000 2.098 135 K HA 0.669 4.989 4.320 0.000 0.000 0.261 135 K C 0.261 176.857 176.600 -0.007 0.000 0.987 135 K CA -0.573 55.736 56.287 0.036 0.000 0.916 135 K CB 1.586 34.084 32.500 -0.003 0.000 1.039 135 K HN 0.870 nan 8.250 nan 0.000 0.455 136 G N 0.867 109.580 108.800 -0.145 0.000 2.658 136 G HA2 0.503 4.463 3.960 0.000 0.000 0.292 136 G HA3 0.503 4.463 3.960 0.000 0.000 0.292 136 G C -1.428 173.067 174.900 -0.675 0.000 1.320 136 G CA -0.661 44.081 45.100 -0.598 0.000 0.933 136 G HN 0.498 nan 8.290 nan 0.000 0.476 137 R N -0.073 120.055 120.500 -0.620 0.000 2.514 137 R HA 0.679 5.019 4.340 0.000 0.000 0.301 137 R C -1.464 174.603 176.300 -0.388 0.000 0.962 137 R CA -0.444 55.449 56.100 -0.345 0.000 0.882 137 R CB 1.994 32.235 30.300 -0.098 0.000 1.143 137 R HN 0.315 nan 8.270 nan 0.000 0.452 138 V N 3.301 123.087 119.914 -0.213 0.000 2.656 138 V HA 0.483 4.603 4.120 0.000 0.000 0.307 138 V C -0.281 175.784 176.094 -0.047 0.000 1.051 138 V CA -0.610 61.650 62.300 -0.066 0.000 0.893 138 V CB 2.029 33.894 31.823 0.069 0.000 0.999 138 V HN 1.032 nan 8.190 nan 0.000 0.426 139 T N 0.552 115.081 114.554 -0.041 0.000 2.916 139 T HA 0.990 5.340 4.350 0.000 0.000 0.292 139 T C -0.163 174.448 174.700 -0.148 0.000 1.064 139 T CA -0.383 61.638 62.100 -0.132 0.000 1.011 139 T CB 2.226 70.975 68.868 -0.197 0.000 1.152 139 T HN 1.531 nan 8.240 nan 0.000 0.510 140 G N -0.664 107.954 108.800 -0.304 0.000 2.328 140 G HA2 0.359 4.319 3.960 0.000 0.000 0.299 140 G HA3 0.359 4.319 3.960 0.000 0.000 0.299 140 G C -1.198 173.508 174.900 -0.323 0.000 1.435 140 G CA -0.849 44.088 45.100 -0.272 0.000 0.865 140 G HN 0.679 nan 8.290 nan 0.000 0.601 141 W N 1.117 122.437 121.300 0.032 0.000 3.102 141 W HA 0.379 5.040 4.660 0.000 0.000 0.401 141 W C 1.151 177.690 176.519 0.033 0.000 1.070 141 W CA -0.134 57.219 57.345 0.012 0.000 1.921 141 W CB 0.834 30.303 29.460 0.014 0.000 1.118 141 W HN 0.832 nan 8.180 nan 0.000 0.647 142 G N 1.564 110.485 108.800 0.202 0.000 2.667 142 G HA2 -0.009 3.951 3.960 0.000 0.000 0.250 142 G HA3 -0.009 3.951 3.960 0.000 0.000 0.250 142 G C 0.441 175.422 174.900 0.135 0.000 1.212 142 G CA -0.458 44.747 45.100 0.174 0.000 0.874 142 G HN -0.075 nan 8.290 nan 0.000 0.561 143 N N -0.674 118.120 118.700 0.157 0.000 2.329 143 N HA -0.042 4.698 4.740 0.000 0.000 0.237 143 N C 1.338 176.912 175.510 0.106 0.000 1.258 143 N CA -0.044 53.094 53.050 0.148 0.000 0.866 143 N CB 0.937 39.608 38.487 0.307 0.000 1.102 143 N HN 0.338 nan 8.380 nan 0.000 0.440 144 L N -0.042 121.219 121.223 0.062 0.000 2.591 144 L HA 0.066 4.406 4.340 0.000 0.000 0.228 144 L C 0.451 177.372 176.870 0.084 0.000 1.133 144 L CA 0.601 55.471 54.840 0.049 0.000 0.880 144 L CB -0.300 41.758 42.059 -0.002 0.000 1.033 144 L HN 0.555 nan 8.230 nan 0.000 0.450 145 K N -2.263 118.221 120.400 0.139 0.000 2.642 145 K HA 0.247 4.568 4.320 0.000 0.000 0.290 145 K C -0.245 176.460 176.600 0.175 0.000 1.006 145 K CA -0.849 55.524 56.287 0.143 0.000 0.869 145 K CB 1.216 33.801 32.500 0.141 0.000 1.499 145 K HN -0.293 nan 8.250 nan 0.000 0.403 146 E N 0.503 120.778 120.200 0.125 0.000 2.118 146 E HA -0.087 4.263 4.350 0.000 0.000 0.195 146 E C -0.104 176.554 176.600 0.097 0.000 0.992 146 E CA 1.692 58.153 56.400 0.101 0.000 0.804 146 E CB 0.167 29.906 29.700 0.065 0.000 0.741 146 E HN 0.565 nan 8.360 nan 0.000 0.458 147 T N -1.347 113.277 114.554 0.116 0.000 2.812 147 T HA 0.469 4.819 4.350 0.000 0.000 0.294 147 T C -1.329 173.505 174.700 0.224 0.000 1.159 147 T CA -0.744 61.393 62.100 0.062 0.000 1.008 147 T CB 1.780 70.645 68.868 -0.005 0.000 1.289 147 T HN 0.333 nan 8.240 nan 0.000 0.514 151 Q N 2.061 121.499 119.800 -0.603 0.000 2.241 151 Q HA 0.491 4.832 4.340 0.000 0.000 0.254 151 Q C -2.396 173.512 176.000 -0.154 0.000 0.917 151 Q CA -1.702 53.925 55.803 -0.295 0.000 0.919 151 Q CB 2.370 30.945 28.738 -0.272 0.000 1.237 151 Q HN 0.315 nan 8.270 nan 0.000 0.434 152 P HA 0.037 nan 4.420 nan 0.000 0.277 152 P C -0.203 177.104 177.300 0.013 0.000 1.240 152 P CA -0.270 62.820 63.100 -0.016 0.000 0.798 152 P CB 1.326 33.035 31.700 0.014 0.000 0.979 153 S N 0.120 115.816 115.700 -0.006 0.000 2.524 153 S HA 0.184 4.654 4.470 0.000 0.000 0.216 153 S C 0.755 175.361 174.600 0.009 0.000 0.987 153 S CA -0.013 58.185 58.200 -0.004 0.000 0.909 153 S CB -0.044 63.144 63.200 -0.020 0.000 0.781 153 S HN 0.300 nan 8.310 nan 0.000 0.521 154 V N 1.570 121.478 119.914 -0.009 0.000 3.007 154 V HA 0.453 4.574 4.120 0.000 0.000 0.311 154 V C -0.532 175.487 176.094 -0.125 0.000 1.120 154 V CA -1.271 60.946 62.300 -0.138 0.000 0.980 154 V CB 2.037 33.680 31.823 -0.301 0.000 1.033 154 V HN 0.416 nan 8.190 nan 0.000 0.429 155 L N 3.649 124.696 121.223 -0.293 0.000 2.615 155 L HA 0.106 4.446 4.340 0.000 0.000 0.284 155 L C 0.109 176.722 176.870 -0.427 0.000 1.237 155 L CA 1.081 55.479 54.840 -0.737 0.000 0.905 155 L CB 0.154 41.745 42.059 -0.779 0.000 1.149 155 L HN 0.625 nan 8.230 nan 0.000 0.499 156 Q N 4.022 123.592 119.800 -0.384 0.000 2.245 156 Q HA 0.586 4.926 4.340 0.000 0.000 0.256 156 Q C -1.025 174.862 176.000 -0.188 0.000 0.942 156 Q CA -0.569 55.112 55.803 -0.204 0.000 0.896 156 Q CB 2.152 30.821 28.738 -0.115 0.000 1.272 156 Q HN 0.557 nan 8.270 nan 0.000 0.442 157 V N 1.393 121.234 119.914 -0.121 0.000 2.735 157 V HA 0.713 4.833 4.120 0.000 0.000 0.310 157 V C -0.662 175.404 176.094 -0.046 0.000 1.061 157 V CA -0.798 61.443 62.300 -0.099 0.000 0.913 157 V CB 2.367 34.128 31.823 -0.102 0.000 1.005 157 V HN 0.520 nan 8.190 nan 0.000 0.428 158 V N 3.569 123.462 119.914 -0.034 0.000 2.969 158 V HA 0.586 4.706 4.120 0.000 0.000 0.304 158 V C -1.474 174.608 176.094 -0.020 0.000 1.192 158 V CA -0.573 61.730 62.300 0.005 0.000 0.962 158 V CB 2.703 34.551 31.823 0.041 0.000 1.045 158 V HN 0.949 nan 8.190 nan 0.000 0.428 159 N N 5.771 124.476 118.700 0.008 0.000 2.430 159 N HA 0.723 5.463 4.740 0.000 0.000 0.292 159 N C -1.238 174.243 175.510 -0.047 0.000 1.051 159 N CA -0.241 52.788 53.050 -0.035 0.000 0.917 159 N CB 2.120 40.615 38.487 0.015 0.000 1.164 159 N HN 0.583 nan 8.380 nan 0.000 0.484 160 L N 2.339 123.485 121.223 -0.129 0.000 2.431 160 L HA 0.515 4.856 4.340 0.000 0.000 0.266 160 L C -2.426 174.369 176.870 -0.125 0.000 0.978 160 L CA -1.897 52.828 54.840 -0.192 0.000 0.822 160 L CB 3.185 45.223 42.059 -0.035 0.000 1.310 160 L HN 0.249 nan 8.230 nan 0.000 0.409 161 P HA 0.239 nan 4.420 nan 0.000 0.279 161 P C -0.624 176.656 177.300 -0.033 0.000 1.239 161 P CA -0.218 62.819 63.100 -0.105 0.000 0.789 161 P CB 1.219 32.828 31.700 -0.152 0.000 0.933 162 I N 2.522 123.100 120.570 0.014 0.000 2.471 162 I HA 0.103 4.274 4.170 0.000 0.000 0.286 162 I C 0.543 176.587 176.117 -0.122 0.000 1.079 162 I CA -0.502 60.770 61.300 -0.047 0.000 1.398 162 I CB 0.859 38.794 38.000 -0.110 0.000 1.403 162 I HN 0.034 nan 8.210 nan 0.000 0.530 163 V N 6.862 126.661 119.914 -0.191 0.000 2.439 163 V HA 0.108 4.228 4.120 0.000 0.000 0.282 163 V C 0.342 176.304 176.094 -0.221 0.000 1.039 163 V CA -0.869 61.262 62.300 -0.281 0.000 0.913 163 V CB 1.349 32.811 31.823 -0.602 0.000 0.983 163 V HN 0.730 nan 8.190 nan 0.000 0.460 164 E N 5.144 125.241 120.200 -0.172 0.000 2.534 164 E HA -0.145 4.205 4.350 0.000 0.000 0.264 164 E C 0.943 177.487 176.600 -0.094 0.000 0.981 164 E CA -0.103 56.227 56.400 -0.117 0.000 0.948 164 E CB 0.812 30.460 29.700 -0.087 0.000 0.934 164 E HN 0.592 nan 8.360 nan 0.000 0.459 165 R N 2.602 123.076 120.500 -0.044 0.000 2.127 165 R HA -0.114 4.226 4.340 0.000 0.000 0.238 165 R C -0.831 175.483 176.300 0.024 0.000 1.134 165 R CA 1.499 57.604 56.100 0.009 0.000 0.975 165 R CB -0.825 29.496 30.300 0.036 0.000 0.865 165 R HN 0.406 nan 8.270 nan 0.000 0.447 166 P HA -0.114 nan 4.420 nan 0.000 0.214 166 P C 1.309 178.629 177.300 0.035 0.000 1.162 166 P CA 1.054 64.169 63.100 0.024 0.000 0.879 166 P CB 0.018 31.724 31.700 0.011 0.000 0.786 167 V N -0.412 119.503 119.914 0.001 0.000 2.380 167 V HA -0.311 3.809 4.120 0.000 0.000 0.251 167 V C 2.502 178.626 176.094 0.051 0.000 1.063 167 V CA 2.054 64.361 62.300 0.010 0.000 1.055 167 V CB -1.601 30.176 31.823 -0.077 0.000 0.657 167 V HN 0.219 nan 8.190 nan 0.000 0.455 168 c N -0.437 118.165 118.600 0.003 0.000 2.462 168 c HA -0.140 4.430 4.570 0.000 0.000 0.278 168 c C 2.759 177.030 174.090 0.301 0.000 1.253 168 c CA 1.178 57.586 56.329 0.132 0.000 1.713 168 c CB -0.914 41.634 42.510 0.064 0.000 2.049 168 c HN 0.608 nan 8.230 nan 0.000 0.477 169 K N 1.392 121.920 120.400 0.214 0.000 2.034 169 K HA -0.225 4.095 4.320 0.000 0.000 0.214 169 K C 0.801 177.495 176.600 0.157 0.000 1.051 169 K CA 2.399 58.796 56.287 0.184 0.000 0.931 169 K CB -0.339 32.234 32.500 0.121 0.000 0.715 169 K HN 0.660 nan 8.250 nan 0.000 0.446 170 D N -0.428 120.053 120.400 0.134 0.000 2.706 170 D HA -0.020 4.621 4.640 0.000 0.000 0.236 170 D C 0.470 176.857 176.300 0.145 0.000 1.231 170 D CA 0.036 54.106 54.000 0.115 0.000 0.828 170 D CB 0.654 41.505 40.800 0.084 0.000 1.015 170 D HN 0.181 nan 8.370 nan 0.000 0.484 171 S N -2.051 113.771 115.700 0.205 0.000 2.603 171 S HA 0.209 4.679 4.470 0.000 0.000 0.232 171 S C 0.494 175.224 174.600 0.217 0.000 1.016 171 S CA -0.073 58.273 58.200 0.242 0.000 0.976 171 S CB 0.415 63.857 63.200 0.403 0.000 0.921 171 S HN 0.249 nan 8.310 nan 0.000 0.516 172 T N -0.706 113.963 114.554 0.192 0.000 2.821 172 T HA 0.596 4.946 4.350 0.000 0.000 0.306 172 T C 0.246 175.003 174.700 0.096 0.000 1.313 172 T CA 0.131 62.323 62.100 0.154 0.000 1.012 172 T CB 1.611 70.596 68.868 0.196 0.000 1.298 172 T HN 0.237 nan 8.240 nan 0.000 0.502 173 R N 1.562 122.097 120.500 0.058 0.000 2.334 173 R HA 0.554 4.894 4.340 0.000 0.000 0.216 173 R C 0.884 177.171 176.300 -0.021 0.000 0.905 173 R CA 0.246 56.358 56.100 0.019 0.000 1.064 173 R CB -0.868 29.436 30.300 0.007 0.000 1.046 173 R HN 0.714 nan 8.270 nan 0.000 0.508 174 I N 0.907 121.458 120.570 -0.032 0.000 2.499 174 I HA 0.273 4.443 4.170 0.000 0.000 0.296 174 I C 0.668 176.728 176.117 -0.095 0.000 0.992 174 I CA -1.015 60.202 61.300 -0.138 0.000 1.297 174 I CB 1.739 39.547 38.000 -0.320 0.000 1.410 174 I HN 0.257 nan 8.210 nan 0.000 0.507 175 R N 6.031 126.453 120.500 -0.130 0.000 2.351 175 R HA 0.227 4.567 4.340 0.000 0.000 0.318 175 R C -0.957 175.317 176.300 -0.043 0.000 1.055 175 R CA -0.397 55.659 56.100 -0.073 0.000 0.968 175 R CB 0.306 30.552 30.300 -0.090 0.000 0.974 175 R HN 0.418 nan 8.270 nan 0.000 0.439 176 I N 5.666 126.262 120.570 0.043 0.000 2.304 176 I HA 0.092 4.262 4.170 0.000 0.000 0.291 176 I C 1.012 177.197 176.117 0.113 0.000 1.018 176 I CA -0.165 61.213 61.300 0.130 0.000 1.260 176 I CB 0.717 38.858 38.000 0.236 0.000 1.390 176 I HN 0.731 nan 8.210 nan 0.000 0.475 177 T N 1.065 115.686 114.554 0.112 0.000 2.862 177 T HA 0.306 4.656 4.350 0.000 0.000 0.276 177 T C 0.656 175.427 174.700 0.117 0.000 0.974 177 T CA -0.534 61.615 62.100 0.082 0.000 0.966 177 T CB 1.205 70.097 68.868 0.041 0.000 1.072 177 T HN 0.435 nan 8.240 nan 0.000 0.538 178 D N -0.017 120.429 120.400 0.076 0.000 2.363 178 D HA 0.044 4.685 4.640 0.000 0.000 0.220 178 D C 1.341 177.691 176.300 0.084 0.000 0.994 178 D CA 0.368 54.413 54.000 0.076 0.000 0.890 178 D CB -0.078 40.734 40.800 0.020 0.000 0.906 178 D HN 0.416 nan 8.370 nan 0.000 0.530 179 N N -0.253 118.501 118.700 0.091 0.000 2.398 179 N HA 0.085 4.826 4.740 0.000 0.000 0.188 179 N C 0.099 175.760 175.510 0.251 0.000 1.122 179 N CA 0.355 53.472 53.050 0.111 0.000 0.866 179 N CB 0.407 38.913 38.487 0.032 0.000 0.970 179 N HN 0.285 nan 8.380 nan 0.000 0.462 180 M N 0.262 120.029 119.600 0.279 0.000 2.664 180 M HA 0.454 4.934 4.480 0.000 0.000 0.314 180 M C -1.049 175.482 176.300 0.385 0.000 1.200 180 M CA -1.035 54.454 55.300 0.315 0.000 0.916 180 M CB 2.234 35.055 32.600 0.368 0.000 1.717 180 M HN -0.063 nan 8.290 nan 0.000 0.470 181 F N 0.393 120.426 119.950 0.139 0.000 2.619 181 F HA 0.777 5.304 4.527 0.000 0.000 0.308 181 F C -1.172 174.522 175.800 -0.176 0.000 1.097 181 F CA -1.578 56.405 58.000 -0.029 0.000 0.953 181 F CB 0.638 39.548 39.000 -0.151 0.000 1.287 181 F HN 0.818 nan 8.300 nan 0.000 0.446 182 c N 2.628 121.136 118.600 -0.153 0.000 2.562 182 c HA 1.037 5.607 4.570 0.000 0.000 0.332 182 c C -0.471 173.493 174.090 -0.209 0.000 1.201 182 c CA 0.117 56.097 56.329 -0.582 0.000 1.803 182 c CB 0.680 42.396 42.510 -1.325 0.000 2.328 182 c HN 1.661 nan 8.230 nan 0.000 0.500 183 A N 1.742 124.493 122.820 -0.116 0.000 2.520 183 A HA 0.717 5.037 4.320 0.000 0.000 0.298 183 A C -1.621 176.027 177.584 0.108 0.000 1.051 183 A CA -0.413 51.628 52.037 0.007 0.000 0.690 183 A CB 0.673 19.741 19.000 0.113 0.000 1.281 183 A HN 0.889 nan 8.150 nan 0.000 0.402 184 Y N 1.327 121.777 120.300 0.251 0.000 2.309 184 Y HA 0.272 4.822 4.550 0.000 0.000 0.327 184 Y C 1.541 177.600 175.900 0.265 0.000 1.172 184 Y CA 0.077 58.297 58.100 0.199 0.000 1.280 184 Y CB 1.258 39.785 38.460 0.112 0.000 1.234 184 Y HN 0.748 nan 8.280 nan 0.000 0.512 185 K N 1.633 122.282 120.400 0.415 0.000 2.418 185 K HA -0.003 4.318 4.320 0.000 0.000 0.195 185 K C 0.060 176.771 176.600 0.185 0.000 1.035 185 K CA 0.195 56.678 56.287 0.327 0.000 1.003 185 K CB -0.001 32.652 32.500 0.255 0.000 0.793 185 K HN 0.644 nan 8.250 nan 0.000 0.494 186 K N 1.087 121.253 120.400 -0.389 0.000 2.675 186 K HA -0.259 4.061 4.320 0.000 0.000 0.459 186 K C -0.170 176.190 176.600 -0.400 0.000 2.260 186 K CA 1.120 57.053 56.287 -0.590 0.000 1.686 186 K CB -0.082 31.661 32.500 -1.263 0.000 0.853 186 K HN 0.215 nan 8.250 nan 0.000 0.379 187 R N -0.450 119.985 120.500 -0.107 0.000 2.987 187 R HA 0.794 5.134 4.340 0.000 0.000 0.248 187 R C -0.275 176.196 176.300 0.285 0.000 1.264 187 R CA -0.708 55.481 56.100 0.148 0.000 1.026 187 R CB 2.205 32.545 30.300 0.067 0.000 1.286 187 R HN 0.845 nan 8.270 nan 0.000 0.483 188 G N 0.542 109.475 108.800 0.220 0.000 2.321 188 G HA2 0.309 4.270 3.960 0.000 0.000 0.339 188 G HA3 0.309 4.270 3.960 0.000 0.000 0.339 188 G C -2.086 172.904 174.900 0.149 0.000 1.518 188 G CA -0.537 44.672 45.100 0.182 0.000 0.994 188 G HN 0.631 nan 8.290 nan 0.000 0.668 189 D N -1.117 119.357 120.400 0.123 0.000 2.983 189 D HA 0.664 5.305 4.640 0.000 0.000 0.269 189 D C 0.308 176.675 176.300 0.112 0.000 1.121 189 D CA 0.738 54.810 54.000 0.120 0.000 0.724 189 D CB 1.006 41.855 40.800 0.082 0.000 1.381 189 D HN 1.341 nan 8.370 nan 0.000 0.442 190 A N 0.312 123.205 122.820 0.122 0.000 2.251 190 A HA 0.789 5.109 4.320 0.000 0.000 0.278 190 A C 0.144 177.781 177.584 0.088 0.000 1.206 190 A CA 0.150 52.254 52.037 0.113 0.000 0.822 190 A CB 0.584 19.663 19.000 0.131 0.000 1.187 190 A HN 0.888 nan 8.150 nan 0.000 0.504 191 c N -2.345 116.315 118.600 0.100 0.000 3.249 191 c HA 0.435 5.006 4.570 0.000 0.000 0.350 191 c C -1.117 173.052 174.090 0.131 0.000 1.431 191 c CA -0.729 55.664 56.329 0.108 0.000 1.209 191 c CB 0.686 43.265 42.510 0.114 0.000 1.546 191 c HN 0.912 nan 8.230 nan 0.000 0.450 192 E N 0.579 120.864 120.200 0.142 0.000 2.652 192 E HA 0.321 4.671 4.350 0.000 0.000 0.255 192 E C 1.014 177.716 176.600 0.172 0.000 0.952 192 E CA 1.805 58.299 56.400 0.156 0.000 0.947 192 E CB 0.064 29.855 29.700 0.153 0.000 0.912 192 E HN 1.408 nan 8.360 nan 0.000 0.489 193 G N 4.204 113.106 108.800 0.170 0.000 2.238 193 G HA2 -0.222 3.738 3.960 0.000 0.000 0.217 193 G HA3 -0.222 3.738 3.960 0.000 0.000 0.217 193 G C 0.638 175.654 174.900 0.194 0.000 0.996 193 G CA 0.169 45.379 45.100 0.183 0.000 0.632 193 G HN 0.504 nan 8.290 nan 0.000 0.503 194 D N 1.008 121.513 120.400 0.174 0.000 2.346 194 D HA 0.204 4.844 4.640 0.000 0.000 0.206 194 D C 1.376 177.781 176.300 0.176 0.000 1.001 194 D CA 0.674 54.773 54.000 0.166 0.000 0.871 194 D CB 0.121 41.004 40.800 0.139 0.000 0.943 194 D HN 0.339 nan 8.370 nan 0.000 0.518 195 S N -0.395 115.416 115.700 0.186 0.000 2.561 195 S HA 0.258 4.728 4.470 0.000 0.000 0.294 195 S C 1.550 176.243 174.600 0.155 0.000 1.294 195 S CA 0.970 59.299 58.200 0.216 0.000 1.055 195 S CB 0.752 64.148 63.200 0.326 0.000 0.819 195 S HN 0.493 nan 8.310 nan 0.000 0.503 196 G N 1.923 110.825 108.800 0.170 0.000 2.199 196 G HA2 -0.188 3.772 3.960 0.000 0.000 0.254 196 G HA3 -0.188 3.772 3.960 0.000 0.000 0.254 196 G C 0.400 175.406 174.900 0.177 0.000 0.982 196 G CA 0.009 45.190 45.100 0.134 0.000 0.632 196 G HN 1.123 nan 8.290 nan 0.000 0.529 197 G N 0.416 109.334 108.800 0.197 0.000 2.562 197 G HA2 0.658 4.618 3.960 0.000 0.000 0.275 197 G HA3 0.658 4.618 3.960 0.000 0.000 0.275 197 G C -2.065 172.973 174.900 0.230 0.000 1.196 197 G CA -0.424 44.797 45.100 0.201 0.000 0.908 197 G HN 0.325 nan 8.290 nan 0.000 0.524 198 P HA 0.341 nan 4.420 nan 0.000 0.284 198 P C -1.521 175.921 177.300 0.236 0.000 1.258 198 P CA -0.558 62.676 63.100 0.224 0.000 0.824 198 P CB 1.682 33.491 31.700 0.182 0.000 1.038 199 F N 3.814 123.813 119.950 0.082 0.000 2.434 199 F HA 0.354 4.881 4.527 0.000 0.000 0.367 199 F C -0.739 175.096 175.800 0.058 0.000 1.093 199 F CA -0.854 57.145 58.000 -0.002 0.000 1.085 199 F CB 0.640 39.533 39.000 -0.177 0.000 1.322 199 F HN 0.130 nan 8.300 nan 0.000 0.452 200 V N 3.983 123.877 119.914 -0.033 0.000 2.732 200 V HA 0.696 4.816 4.120 0.000 0.000 0.310 200 V C -0.518 175.667 176.094 0.152 0.000 1.053 200 V CA -0.773 61.599 62.300 0.121 0.000 0.957 200 V CB 1.948 33.853 31.823 0.137 0.000 1.018 200 V HN 0.766 nan 8.190 nan 0.000 0.452 201 M N 2.954 122.708 119.600 0.256 0.000 2.518 201 M HA 0.526 5.006 4.480 0.000 0.000 0.300 201 M C -0.831 175.473 176.300 0.006 0.000 1.175 201 M CA -0.590 54.788 55.300 0.130 0.000 0.890 201 M CB 2.721 35.369 32.600 0.080 0.000 1.710 201 M HN 0.813 nan 8.290 nan 0.000 0.453 202 K N 1.301 121.466 120.400 -0.392 0.000 2.263 202 K HA 0.355 4.675 4.320 0.000 0.000 0.272 202 K C 0.282 176.652 176.600 -0.384 0.000 1.033 202 K CA -0.177 55.656 56.287 -0.757 0.000 0.884 202 K CB 1.568 33.153 32.500 -1.525 0.000 1.107 202 K HN 0.752 nan 8.250 nan 0.000 0.460 203 S N 3.958 119.535 115.700 -0.205 0.000 2.159 203 S HA -0.200 4.270 4.470 0.000 0.000 0.163 203 S C 0.925 175.414 174.600 -0.185 0.000 1.394 203 S CA 1.513 59.617 58.200 -0.160 0.000 2.434 203 S CB -0.487 62.682 63.200 -0.052 0.000 0.341 203 S HN 1.058 nan 8.310 nan 0.000 0.348 204 N N 0.795 119.478 118.700 -0.028 0.000 2.339 204 N HA -0.410 4.330 4.740 0.000 0.000 0.233 204 N C 0.259 175.761 175.510 -0.015 0.000 1.347 204 N CA 1.249 54.297 53.050 -0.002 0.000 0.817 204 N CB -1.505 37.007 38.487 0.042 0.000 1.269 204 N HN 0.688 nan 8.380 nan 0.000 0.608 205 N N -1.158 117.505 118.700 -0.062 0.000 2.909 205 N HA -0.153 4.587 4.740 0.000 0.000 0.242 205 N C -0.833 174.604 175.510 -0.121 0.000 0.975 205 N CA 1.359 54.346 53.050 -0.106 0.000 0.921 205 N CB -0.637 37.821 38.487 -0.049 0.000 1.112 205 N HN 0.610 nan 8.380 nan 0.000 0.581 206 R N -0.566 119.896 120.500 -0.063 0.000 2.457 206 R HA 0.290 4.630 4.340 0.000 0.000 0.284 206 R C -0.258 175.941 176.300 -0.169 0.000 1.024 206 R CA -0.356 55.702 56.100 -0.071 0.000 1.025 206 R CB 0.548 30.788 30.300 -0.099 0.000 1.063 206 R HN 0.040 nan 8.270 nan 0.000 0.493 207 W N 1.809 122.996 121.300 -0.189 0.000 2.365 207 W HA 0.280 4.940 4.660 0.000 0.000 0.316 207 W C -0.517 175.697 176.519 -0.509 0.000 1.164 207 W CA 0.015 57.225 57.345 -0.225 0.000 1.204 207 W CB 0.573 29.862 29.460 -0.286 0.000 1.213 207 W HN 0.389 nan 8.180 nan 0.000 0.539 208 Y N 0.995 121.295 120.300 0.001 0.000 2.409 208 Y HA 0.226 4.776 4.550 0.000 0.000 0.343 208 Y C 0.100 175.989 175.900 -0.019 0.000 0.973 208 Y CA -1.549 56.521 58.100 -0.049 0.000 1.064 208 Y CB 1.744 40.184 38.460 -0.035 0.000 1.207 208 Y HN 0.308 nan 8.280 nan 0.000 0.452 209 Q N 2.904 122.749 119.800 0.075 0.000 2.361 209 Q HA 0.185 4.525 4.340 0.000 0.000 0.250 209 Q C 0.195 176.325 176.000 0.217 0.000 1.023 209 Q CA -0.232 55.637 55.803 0.111 0.000 0.915 209 Q CB 0.661 29.427 28.738 0.047 0.000 1.238 209 Q HN 0.844 nan 8.270 nan 0.000 0.451 210 M N 1.898 121.666 119.600 0.280 0.000 2.447 210 M HA 0.236 4.716 4.480 0.000 0.000 0.264 210 M C 0.418 176.906 176.300 0.313 0.000 1.095 210 M CA 0.608 56.042 55.300 0.224 0.000 1.125 210 M CB 0.845 33.507 32.600 0.103 0.000 1.389 210 M HN 0.587 nan 8.290 nan 0.000 0.459 211 G N -1.121 107.918 108.800 0.397 0.000 2.649 211 G HA2 0.635 4.596 3.960 0.000 0.000 0.290 211 G HA3 0.635 4.596 3.960 0.000 0.000 0.290 211 G C -1.647 173.441 174.900 0.315 0.000 1.426 211 G CA -0.753 44.564 45.100 0.362 0.000 0.794 211 G HN 0.063 nan 8.290 nan 0.000 0.483 212 I N 0.428 121.161 120.570 0.272 0.000 2.509 212 I HA 0.317 4.487 4.170 0.000 0.000 0.293 212 I C 0.035 176.335 176.117 0.305 0.000 1.020 212 I CA -1.154 60.313 61.300 0.278 0.000 1.088 212 I CB 2.337 40.466 38.000 0.215 0.000 1.267 212 I HN 0.153 nan 8.210 nan 0.000 0.430 213 V N 4.941 125.056 119.914 0.335 0.000 2.458 213 V HA -0.028 4.092 4.120 0.000 0.000 0.287 213 V C 0.867 177.016 176.094 0.091 0.000 1.009 213 V CA 0.690 63.081 62.300 0.151 0.000 1.091 213 V CB 0.741 32.680 31.823 0.192 0.000 0.960 213 V HN 0.977 nan 8.190 nan 0.000 0.476 214 S N 5.385 121.037 115.700 -0.080 0.000 2.783 214 S HA 0.318 4.788 4.470 0.000 0.000 0.205 214 S C 0.082 174.714 174.600 0.053 0.000 0.910 214 S CA 0.034 58.285 58.200 0.084 0.000 0.861 214 S CB 0.444 63.737 63.200 0.155 0.000 0.830 214 S HN 0.869 nan 8.310 nan 0.000 0.630 215 W N -0.071 121.127 121.300 -0.170 0.000 2.988 215 W HA 0.671 5.331 4.660 0.000 0.000 0.355 215 W C -0.629 175.865 176.519 -0.042 0.000 1.233 215 W CA -0.624 56.636 57.345 -0.143 0.000 1.176 215 W CB 0.413 29.762 29.460 -0.185 0.000 1.477 215 W HN 0.558 nan 8.180 nan 0.000 0.582 216 G N 0.499 109.357 108.800 0.096 0.000 2.579 216 G HA2 0.436 4.396 3.960 0.000 0.000 0.292 216 G HA3 0.436 4.396 3.960 0.000 0.000 0.292 216 G C -1.944 173.069 174.900 0.188 0.000 1.484 216 G CA -0.859 44.212 45.100 -0.049 0.000 0.813 216 G HN 0.483 nan 8.290 nan 0.000 0.515 220 c N 0.866 119.493 118.600 0.045 0.000 3.246 220 c HA 0.770 5.340 4.570 0.000 0.000 0.204 220 c C 0.117 174.230 174.090 0.039 0.000 1.879 220 c CA -0.564 55.793 56.329 0.047 0.000 1.318 220 c CB -1.381 41.170 42.510 0.069 0.000 2.288 220 c HN 0.620 nan 8.230 nan 0.000 0.530 221 R N -0.007 120.479 120.500 -0.024 0.000 3.197 221 R HA 0.174 4.514 4.340 0.000 0.000 0.261 221 R C -2.224 174.027 176.300 -0.082 0.000 1.015 221 R CA -0.700 55.381 56.100 -0.033 0.000 0.949 221 R CB 0.775 31.061 30.300 -0.023 0.000 1.256 221 R HN 0.190 nan 8.270 nan 0.000 0.514 222 D N 0.086 120.449 120.400 -0.062 0.000 2.345 222 D HA 0.372 5.012 4.640 0.000 0.000 0.247 222 D C 1.244 177.475 176.300 -0.115 0.000 1.108 222 D CA 1.450 55.401 54.000 -0.082 0.000 0.894 222 D CB 0.869 41.650 40.800 -0.032 0.000 1.203 222 D HN 0.751 nan 8.370 nan 0.000 0.430 223 G N 0.413 109.108 108.800 -0.176 0.000 2.184 223 G HA2 -0.306 3.655 3.960 0.000 0.000 0.264 223 G HA3 -0.306 3.655 3.960 0.000 0.000 0.264 223 G C 0.428 175.168 174.900 -0.266 0.000 0.975 223 G CA 0.481 45.495 45.100 -0.143 0.000 0.642 223 G HN 0.427 nan 8.290 nan 0.000 0.536 224 K N -1.044 119.079 120.400 -0.462 0.000 2.295 224 K HA 0.870 5.190 4.320 0.000 0.000 0.239 224 K C -0.730 175.381 176.600 -0.816 0.000 0.991 224 K CA -0.740 55.313 56.287 -0.389 0.000 0.845 224 K CB 1.183 33.602 32.500 -0.135 0.000 1.197 224 K HN 0.175 nan 8.250 nan 0.000 0.441 225 Y N -1.592 118.718 120.300 0.017 0.000 2.597 225 Y HA 0.495 5.045 4.550 0.000 0.000 0.340 225 Y C 0.368 176.123 175.900 -0.242 0.000 1.097 225 Y CA -1.328 56.691 58.100 -0.134 0.000 1.037 225 Y CB 2.065 40.356 38.460 -0.282 0.000 1.305 225 Y HN 0.621 nan 8.280 nan 0.000 0.463 226 G N 0.906 109.618 108.800 -0.147 0.000 2.395 226 G HA2 0.517 4.477 3.960 0.000 0.000 0.283 226 G HA3 0.517 4.477 3.960 0.000 0.000 0.283 226 G C -1.572 172.844 174.900 -0.806 0.000 1.178 226 G CA -0.196 44.683 45.100 -0.369 0.000 0.837 226 G HN 0.280 nan 8.290 nan 0.000 0.518 227 F N 0.471 119.790 119.950 -1.052 0.000 2.458 227 F HA 0.515 5.042 4.527 0.000 0.000 0.336 227 F C -0.457 174.686 175.800 -1.095 0.000 1.114 227 F CA -0.624 56.768 58.000 -1.014 0.000 0.987 227 F CB 1.916 40.142 39.000 -1.289 0.000 1.130 227 F HN 0.325 nan 8.300 nan 0.000 0.458 228 Y N 0.129 120.030 120.300 -0.665 0.000 2.429 228 Y HA 0.416 4.966 4.550 0.000 0.000 0.342 228 Y C 0.385 175.988 175.900 -0.494 0.000 1.004 228 Y CA -1.378 56.298 58.100 -0.707 0.000 1.075 228 Y CB 1.466 39.147 38.460 -1.298 0.000 1.214 228 Y HN 0.428 nan 8.280 nan 0.000 0.455 229 T N 2.855 117.402 114.554 -0.011 0.000 2.867 229 T HA -0.074 4.276 4.350 0.000 0.000 0.297 229 T C -0.064 174.775 174.700 0.231 0.000 0.989 229 T CA 0.030 62.205 62.100 0.124 0.000 1.159 229 T CB -0.234 68.722 68.868 0.146 0.000 0.928 229 T HN 0.472 nan 8.240 nan 0.000 0.538 230 H N 4.980 124.196 119.070 0.243 0.000 3.224 230 H HA 0.148 4.705 4.556 0.000 0.000 0.265 230 H C 1.151 176.634 175.328 0.258 0.000 1.461 230 H CA -0.638 55.634 56.048 0.374 0.000 1.509 230 H CB -0.420 29.524 29.762 0.304 0.000 1.686 230 H HN 0.406 nan 8.280 nan 0.000 0.514 231 V N 5.601 125.781 119.914 0.443 0.000 2.231 231 V HA -0.353 3.767 4.120 0.000 0.000 0.250 231 V C 2.238 178.555 176.094 0.372 0.000 1.058 231 V CA 2.281 64.795 62.300 0.357 0.000 1.022 231 V CB -0.980 31.026 31.823 0.306 0.000 0.640 231 V HN 0.601 nan 8.190 nan 0.000 0.445 232 F N 1.297 121.441 119.950 0.324 0.000 2.091 232 F HA -0.196 4.331 4.527 0.000 0.000 0.299 232 F C 2.617 178.501 175.800 0.141 0.000 1.103 232 F CA 1.781 59.913 58.000 0.221 0.000 1.228 232 F CB -0.467 38.661 39.000 0.214 0.000 0.984 232 F HN -0.038 nan 8.300 nan 0.000 0.477 233 R N 0.359 120.837 120.500 -0.036 0.000 2.276 233 R HA -0.139 4.201 4.340 0.000 0.000 0.243 233 R C 1.452 177.634 176.300 -0.196 0.000 1.161 233 R CA 1.312 57.228 56.100 -0.307 0.000 1.007 233 R CB -0.749 29.299 30.300 -0.420 0.000 0.867 233 R HN 0.413 nan 8.270 nan 0.000 0.472 234 L N -0.423 120.763 121.223 -0.061 0.000 3.069 234 L HA 0.179 4.519 4.340 0.000 0.000 0.271 234 L C 1.801 178.739 176.870 0.114 0.000 1.201 234 L CA -0.181 54.691 54.840 0.053 0.000 1.015 234 L CB 0.249 42.365 42.059 0.096 0.000 1.371 234 L HN -0.064 nan 8.230 nan 0.000 0.574 235 K N 1.054 121.429 120.400 -0.041 0.000 2.209 235 K HA -0.217 4.103 4.320 0.000 0.000 0.204 235 K C 1.996 178.588 176.600 -0.013 0.000 1.048 235 K CA 1.289 57.569 56.287 -0.011 0.000 0.940 235 K CB 0.284 32.743 32.500 -0.068 0.000 0.729 235 K HN -0.032 nan 8.250 nan 0.000 0.451 236 K N 0.330 120.709 120.400 -0.034 0.000 2.032 236 K HA -0.186 4.134 4.320 0.000 0.000 0.209 236 K C 1.537 178.164 176.600 0.044 0.000 1.048 236 K CA 1.809 58.093 56.287 -0.005 0.000 0.927 236 K CB -0.622 31.879 32.500 0.003 0.000 0.712 236 K HN 0.403 nan 8.250 nan 0.000 0.441 237 W N 0.832 122.120 121.300 -0.020 0.000 2.363 237 W HA -0.105 4.555 4.660 0.000 0.000 0.296 237 W C 1.464 177.936 176.519 -0.078 0.000 1.212 237 W CA 1.516 58.844 57.345 -0.028 0.000 1.260 237 W CB -0.185 29.326 29.460 0.086 0.000 1.131 237 W HN 0.034 nan 8.180 nan 0.000 0.530 238 I N 0.291 120.813 120.570 -0.080 0.000 2.113 238 I HA -0.382 3.788 4.170 0.000 0.000 0.238 238 I C 2.614 178.460 176.117 -0.452 0.000 1.070 238 I CA 1.827 62.928 61.300 -0.333 0.000 1.332 238 I CB -0.943 37.021 38.000 -0.060 0.000 1.044 238 I HN 0.025 nan 8.210 nan 0.000 0.402 239 Q N 0.425 120.067 119.800 -0.262 0.000 2.181 239 Q HA -0.283 4.057 4.340 0.000 0.000 0.205 239 Q C 2.105 177.937 176.000 -0.280 0.000 0.980 239 Q CA 1.551 57.210 55.803 -0.240 0.000 0.862 239 Q CB -0.074 28.590 28.738 -0.124 0.000 0.905 239 Q HN 0.218 nan 8.270 nan 0.000 0.429 240 K N 0.607 120.827 120.400 -0.300 0.000 1.987 240 K HA -0.172 4.149 4.320 0.000 0.000 0.216 240 K C 1.820 178.219 176.600 -0.335 0.000 1.051 240 K CA 1.730 57.854 56.287 -0.272 0.000 0.942 240 K CB -0.909 31.423 32.500 -0.280 0.000 0.722 240 K HN 0.159 nan 8.250 nan 0.000 0.444 241 V N 0.331 119.856 119.914 -0.648 0.000 2.626 241 V HA -0.078 4.043 4.120 0.000 0.000 0.252 241 V C 1.914 177.611 176.094 -0.661 0.000 1.067 241 V CA 1.598 63.445 62.300 -0.754 0.000 1.081 241 V CB -0.269 30.769 31.823 -1.307 0.000 0.686 241 V HN 0.404 nan 8.190 nan 0.000 0.468 242 I N 0.181 120.305 120.570 -0.742 0.000 2.406 242 I HA -0.066 4.104 4.170 0.000 0.000 0.249 242 I C 2.165 178.118 176.117 -0.273 0.000 1.122 242 I CA 1.516 62.355 61.300 -0.768 0.000 1.431 242 I CB -0.404 37.097 38.000 -0.831 0.000 1.087 242 I HN 0.312 nan 8.210 nan 0.000 0.424 243 D N 0.230 120.510 120.400 -0.200 0.000 2.194 243 D HA -0.184 4.456 4.640 0.000 0.000 0.204 243 D C 2.014 178.299 176.300 -0.025 0.000 0.964 243 D CA 0.960 54.909 54.000 -0.084 0.000 0.846 243 D CB -0.065 40.684 40.800 -0.084 0.000 0.962 243 D HN 0.396 nan 8.370 nan 0.000 0.490 244 Q N -1.124 118.686 119.800 0.016 0.000 2.269 244 Q HA -0.017 4.323 4.340 0.000 0.000 0.201 244 Q C -0.097 175.884 176.000 -0.031 0.000 0.946 244 Q CA 0.606 56.434 55.803 0.040 0.000 0.877 244 Q CB 0.341 29.184 28.738 0.174 0.000 0.963 244 Q HN 0.017 nan 8.270 nan 0.000 0.472 245 F N 0.000 119.915 119.950 -0.059 0.000 2.286 245 F HA 0.000 4.527 4.527 0.000 0.000 0.279 245 F CA 0.000 58.043 58.000 0.072 0.000 1.383 245 F CB 0.000 39.033 39.000 0.055 0.000 1.145 245 F HN 0.000 nan 8.300 nan 0.000 0.574