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 2bdi_1_P DATA FIRST_RESID 16 DATA SEQUENCE IINGEDcSPH SQPWQAALVM ENEXLFcSGV LVHPQWVLSA AHcFQNSYTI DATA SEQUENCE GLXGLHSLAD QEPGSQMVEA SLSVRHPEYN RPLLANDLML IKLDESVSES DATA SEQUENCE DTIRSISIAS XQcPTXAGNS cLVSGWGLLA NGXXRMPTVL QcVNVSVVSE DATA SEQUENCE EVcSKLYDPL YHPSMFcAGG DQKDSCNGDS GGPLIcNGXX XXYLQGLVSF DATA SEQUENCE GKAPGQVGVP GVYTNLcKFT EWIEKTVQA 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 0.000 176.131 176.117 0.023 0.000 1.063 16 I CA 0.000 61.312 61.300 0.021 0.000 1.566 16 I CB 0.000 37.994 38.000 -0.010 0.000 1.214 17 I N 4.586 125.174 120.570 0.031 0.000 2.336 17 I HA 0.327 4.497 4.170 0.000 0.000 0.292 17 I C 0.689 176.821 176.117 0.025 0.000 0.991 17 I CA -0.285 61.032 61.300 0.029 0.000 1.227 17 I CB 0.628 38.648 38.000 0.034 0.000 1.366 17 I HN 0.705 nan 8.210 nan 0.000 0.466 18 N N 3.211 121.923 118.700 0.020 0.000 2.756 18 N HA -0.147 4.594 4.740 0.000 0.000 0.248 18 N C 0.313 175.831 175.510 0.014 0.000 1.062 18 N CA 0.686 53.746 53.050 0.017 0.000 0.696 18 N CB -0.596 37.902 38.487 0.019 0.000 0.946 18 N HN 0.935 nan 8.380 nan 0.000 0.548 19 G N -0.470 108.335 108.800 0.008 0.000 3.209 19 G HA2 0.757 4.717 3.960 0.000 0.000 0.236 19 G HA3 0.757 4.717 3.960 0.000 0.000 0.236 19 G C -0.815 174.083 174.900 -0.004 0.000 1.329 19 G CA -0.380 44.720 45.100 0.001 0.000 1.015 19 G HN 0.174 nan 8.290 nan 0.000 0.571 20 E N -0.871 119.322 120.200 -0.012 0.000 2.449 20 E HA 0.263 4.613 4.350 0.000 0.000 0.278 20 E C -1.657 174.931 176.600 -0.021 0.000 0.992 20 E CA -0.877 55.517 56.400 -0.010 0.000 0.807 20 E CB 1.935 31.635 29.700 -0.001 0.000 1.350 20 E HN 0.309 nan 8.360 nan 0.000 0.462 21 D N 1.169 121.564 120.400 -0.008 0.000 2.531 21 D HA 0.021 4.661 4.640 0.000 0.000 0.239 21 D C -0.384 175.929 176.300 0.023 0.000 1.144 21 D CA 0.267 54.269 54.000 0.002 0.000 0.869 21 D CB 0.087 40.917 40.800 0.051 0.000 1.160 21 D HN 0.272 nan 8.370 nan 0.000 0.484 22 c N 1.803 120.414 118.600 0.018 0.000 2.604 22 c HA 0.233 4.803 4.570 0.000 0.000 0.396 22 c C 1.284 175.407 174.090 0.055 0.000 1.282 22 c CA -0.833 55.506 56.329 0.018 0.000 2.292 22 c CB 0.691 43.176 42.510 -0.041 0.000 2.633 22 c HN 0.578 nan 8.230 nan 0.000 0.620 23 S N 2.985 118.671 115.700 -0.023 0.000 2.509 23 S HA 0.103 4.573 4.470 0.000 0.000 0.287 23 S C -2.294 172.200 174.600 -0.177 0.000 1.248 23 S CA -0.726 57.427 58.200 -0.078 0.000 1.089 23 S CB -0.211 62.958 63.200 -0.052 0.000 0.900 23 S HN 0.544 nan 8.310 nan 0.000 0.496 24 P HA -0.084 nan 4.420 nan 0.000 0.255 24 P C -0.065 177.029 177.300 -0.345 0.000 1.151 24 P CA 0.939 63.580 63.100 -0.766 0.000 0.767 24 P CB -0.101 31.203 31.700 -0.660 0.000 0.736 25 H N 0.323 119.298 119.070 -0.158 0.000 2.992 25 H HA -0.138 4.418 4.556 0.000 0.000 0.266 25 H C 0.971 176.184 175.328 -0.190 0.000 1.200 25 H CA 1.051 57.014 56.048 -0.141 0.000 1.135 25 H CB -2.099 27.590 29.762 -0.122 0.000 1.282 25 H HN 0.542 nan 8.280 nan 0.000 0.351 26 S N -0.202 115.417 115.700 -0.135 0.000 2.522 26 S HA -0.019 4.451 4.470 0.000 0.000 0.227 26 S C 0.956 175.365 174.600 -0.319 0.000 0.986 26 S CA 0.412 58.521 58.200 -0.152 0.000 0.929 26 S CB 0.386 63.535 63.200 -0.086 0.000 0.769 26 S HN 0.339 nan 8.310 nan 0.000 0.529 27 Q N 1.074 120.579 119.800 -0.492 0.000 3.075 27 Q HA 0.288 4.629 4.340 0.000 0.000 0.318 27 Q C -2.404 172.907 176.000 -1.149 0.000 0.907 27 Q CA -1.675 53.480 55.803 -1.080 0.000 0.882 27 Q CB 1.074 29.500 28.738 -0.520 0.000 1.386 27 Q HN 0.329 nan 8.270 nan 0.000 0.408 28 P HA -0.118 nan 4.420 nan 0.000 0.231 28 P C 0.401 177.492 177.300 -0.348 0.000 1.158 28 P CA 0.875 63.683 63.100 -0.485 0.000 0.763 28 P CB -0.081 31.449 31.700 -0.283 0.000 0.805 29 W N -0.694 120.635 121.300 0.048 0.000 3.197 29 W HA 0.391 5.051 4.660 0.000 0.000 0.274 29 W C 0.655 177.212 176.519 0.064 0.000 1.297 29 W CA -0.698 56.677 57.345 0.051 0.000 1.662 29 W CB -1.542 27.941 29.460 0.037 0.000 1.106 29 W HN -0.144 nan 8.180 nan 0.000 0.663 30 Q N 2.518 122.294 119.800 -0.041 0.000 2.289 30 Q HA 0.406 4.746 4.340 0.000 0.000 0.273 30 Q C -0.417 175.689 176.000 0.177 0.000 1.029 30 Q CA 0.429 56.305 55.803 0.122 0.000 0.896 30 Q CB 0.818 29.544 28.738 -0.019 0.000 1.182 30 Q HN 0.252 nan 8.270 nan 0.000 0.385 31 A N 3.379 126.321 122.820 0.203 0.000 2.318 31 A HA 0.805 5.125 4.320 0.000 0.000 0.317 31 A C -0.957 176.717 177.584 0.149 0.000 1.159 31 A CA -0.244 51.881 52.037 0.146 0.000 0.799 31 A CB 1.226 20.277 19.000 0.085 0.000 1.194 31 A HN 0.841 nan 8.150 nan 0.000 0.479 32 A N 2.051 124.896 122.820 0.041 0.000 2.301 32 A HA 0.681 5.002 4.320 0.000 0.000 0.312 32 A C -0.895 176.563 177.584 -0.210 0.000 1.182 32 A CA -0.347 51.606 52.037 -0.139 0.000 0.826 32 A CB 0.275 18.955 19.000 -0.534 0.000 1.134 32 A HN 0.725 nan 8.150 nan 0.000 0.501 33 L N 3.130 124.148 121.223 -0.341 0.000 2.294 33 L HA 0.489 4.830 4.340 0.000 0.000 0.283 33 L C 0.022 176.552 176.870 -0.566 0.000 1.015 33 L CA -0.212 54.350 54.840 -0.464 0.000 0.831 33 L CB 1.347 42.970 42.059 -0.727 0.000 1.217 33 L HN 0.579 nan 8.230 nan 0.000 0.420 34 V N 1.254 121.078 119.914 -0.149 0.000 2.667 34 V HA 0.701 4.821 4.120 0.000 0.000 0.308 34 V C 0.221 176.496 176.094 0.302 0.000 1.048 34 V CA -0.727 61.599 62.300 0.044 0.000 0.928 34 V CB 2.147 33.949 31.823 -0.036 0.000 1.004 34 V HN 0.618 nan 8.190 nan 0.000 0.444 35 M N 0.881 120.690 119.600 0.348 0.000 2.341 35 M HA 0.465 4.946 4.480 0.000 0.000 0.221 35 M C 1.535 177.886 176.300 0.085 0.000 0.772 35 M CA -0.369 55.049 55.300 0.196 0.000 1.742 35 M CB 0.357 33.002 32.600 0.076 0.000 1.160 35 M HN 0.886 nan 8.290 nan 0.000 0.870 36 E N 1.403 121.623 120.200 0.033 0.000 2.132 36 E HA -0.242 4.108 4.350 0.000 0.000 0.218 36 E C 0.503 177.113 176.600 0.018 0.000 1.058 36 E CA 2.295 58.703 56.400 0.014 0.000 0.882 36 E CB -0.223 29.478 29.700 0.001 0.000 0.774 36 E HN 0.576 nan 8.360 nan 0.000 0.467 37 N N -1.391 117.324 118.700 0.024 0.000 2.228 37 N HA 0.158 4.898 4.740 0.000 0.000 0.237 37 N C -0.930 174.585 175.510 0.008 0.000 1.382 37 N CA -0.060 52.995 53.050 0.009 0.000 0.787 37 N CB 1.305 39.792 38.487 0.000 0.000 1.320 37 N HN 0.048 nan 8.380 nan 0.000 0.507 41 F N 1.602 121.564 119.950 0.020 0.000 2.831 41 F HA 0.670 5.197 4.527 0.000 0.000 0.334 41 F C 0.118 175.963 175.800 0.074 0.000 1.071 41 F CA -0.403 57.630 58.000 0.054 0.000 1.172 41 F CB 0.310 39.343 39.000 0.056 0.000 1.054 41 F HN 0.344 nan 8.300 nan 0.000 0.572 42 c N -0.483 117.813 118.600 -0.508 0.000 3.284 42 c HA 0.727 5.297 4.570 0.000 0.000 0.348 42 c C -0.624 173.325 174.090 -0.235 0.000 1.448 42 c CA -0.541 55.606 56.329 -0.303 0.000 1.223 42 c CB 1.442 43.754 42.510 -0.330 0.000 1.588 42 c HN 0.382 nan 8.230 nan 0.000 0.451 43 S N -0.982 114.667 115.700 -0.084 0.000 2.697 43 S HA 0.961 5.431 4.470 0.000 0.000 0.289 43 S C -0.321 174.279 174.600 -0.000 0.000 1.149 43 S CA -0.103 58.114 58.200 0.028 0.000 0.850 43 S CB 2.076 65.368 63.200 0.153 0.000 1.151 43 S HN 1.323 nan 8.310 nan 0.000 0.491 44 G N -0.293 108.538 108.800 0.052 0.000 2.687 44 G HA2 0.647 4.607 3.960 0.000 0.000 0.291 44 G HA3 0.647 4.607 3.960 0.000 0.000 0.291 44 G C -2.034 172.939 174.900 0.120 0.000 1.420 44 G CA -0.492 44.636 45.100 0.047 0.000 0.796 44 G HN 0.639 nan 8.290 nan 0.000 0.485 45 V N 0.597 120.587 119.914 0.127 0.000 2.531 45 V HA 0.363 4.483 4.120 0.000 0.000 0.301 45 V C -0.487 175.717 176.094 0.182 0.000 1.034 45 V CA -0.719 61.696 62.300 0.191 0.000 0.865 45 V CB 1.632 33.544 31.823 0.148 0.000 0.995 45 V HN 0.686 nan 8.190 nan 0.000 0.424 46 L N 6.823 128.184 121.223 0.230 0.000 2.600 46 L HA 0.176 4.516 4.340 0.000 0.000 0.278 46 L C 0.957 177.953 176.870 0.211 0.000 1.139 46 L CA 0.692 55.660 54.840 0.213 0.000 0.933 46 L CB 0.938 43.120 42.059 0.205 0.000 1.266 46 L HN 0.653 nan 8.230 nan 0.000 0.471 47 V N 1.783 121.819 119.914 0.203 0.000 3.542 47 V HA 0.379 4.499 4.120 0.000 0.000 0.296 47 V C 0.336 176.575 176.094 0.242 0.000 1.364 47 V CA -0.028 62.373 62.300 0.168 0.000 1.118 47 V CB -1.008 30.882 31.823 0.113 0.000 0.972 47 V HN 0.866 nan 8.190 nan 0.000 0.430 48 H N -0.777 118.385 119.070 0.153 0.000 3.005 48 H HA 0.277 4.833 4.556 0.000 0.000 0.311 48 H C -3.083 172.353 175.328 0.179 0.000 1.366 48 H CA -0.511 55.640 56.048 0.173 0.000 1.210 48 H CB 1.815 31.718 29.762 0.235 0.000 1.894 48 H HN -0.182 nan 8.280 nan 0.000 0.520 49 P HA -0.088 nan 4.420 nan 0.000 0.218 49 P C 0.668 178.109 177.300 0.235 0.000 1.148 49 P CA 1.511 64.652 63.100 0.069 0.000 0.822 49 P CB 0.308 31.932 31.700 -0.125 0.000 0.784 50 Q N -2.503 117.624 119.800 0.544 0.000 2.157 50 Q HA 0.135 4.475 4.340 0.000 0.000 0.229 50 Q C -1.128 174.726 176.000 -0.243 0.000 0.827 50 Q CA -0.209 55.628 55.803 0.057 0.000 1.055 50 Q CB 0.285 28.959 28.738 -0.107 0.000 1.157 50 Q HN 0.186 nan 8.270 nan 0.000 0.482 51 W N -0.215 121.148 121.300 0.106 0.000 3.042 51 W HA 0.469 5.129 4.660 0.000 0.000 0.337 51 W C -1.057 175.483 176.519 0.035 0.000 1.086 51 W CA -0.758 56.589 57.345 0.003 0.000 1.236 51 W CB 1.592 30.995 29.460 -0.094 0.000 1.381 51 W HN -0.311 nan 8.180 nan 0.000 0.472 52 V N 5.145 125.231 119.914 0.286 0.000 2.384 52 V HA 0.335 4.455 4.120 0.000 0.000 0.287 52 V C -0.470 175.699 176.094 0.124 0.000 1.020 52 V CA -0.883 61.510 62.300 0.154 0.000 0.850 52 V CB 1.165 33.018 31.823 0.050 0.000 0.987 52 V HN 0.366 nan 8.190 nan 0.000 0.436 53 L N 5.189 126.479 121.223 0.112 0.000 2.350 53 L HA 0.783 5.123 4.340 0.000 0.000 0.275 53 L C 0.150 177.050 176.870 0.050 0.000 1.099 53 L CA 1.169 56.063 54.840 0.089 0.000 0.808 53 L CB 1.495 43.610 42.059 0.094 0.000 1.149 53 L HN 0.792 nan 8.230 nan 0.000 0.442 54 S N 2.544 118.260 115.700 0.027 0.000 2.703 54 S HA 0.840 5.311 4.470 0.000 0.000 0.273 54 S C -1.429 173.144 174.600 -0.045 0.000 1.178 54 S CA -0.213 57.975 58.200 -0.019 0.000 0.838 54 S CB 0.763 63.918 63.200 -0.076 0.000 1.178 54 S HN 1.019 nan 8.310 nan 0.000 0.494 55 A N 1.101 123.858 122.820 -0.105 0.000 2.328 55 A HA 0.701 5.022 4.320 0.000 0.000 0.284 55 A C 1.342 178.808 177.584 -0.197 0.000 1.160 55 A CA 0.251 52.189 52.037 -0.165 0.000 0.818 55 A CB 0.163 18.971 19.000 -0.320 0.000 1.087 55 A HN 1.530 nan 8.150 nan 0.000 0.504 56 A N 1.808 124.477 122.820 -0.252 0.000 1.997 56 A HA -0.211 4.109 4.320 0.000 0.000 0.221 56 A C 1.647 179.039 177.584 -0.320 0.000 1.172 56 A CA 1.866 53.641 52.037 -0.437 0.000 0.645 56 A CB -0.983 17.355 19.000 -1.104 0.000 0.813 56 A HN 1.100 nan 8.150 nan 0.000 0.454 57 H N -2.748 116.206 119.070 -0.194 0.000 2.566 57 H HA 0.161 4.717 4.556 0.000 0.000 0.280 57 H C 0.806 176.228 175.328 0.157 0.000 1.042 57 H CA 0.716 56.798 56.048 0.057 0.000 1.168 57 H CB -0.577 29.290 29.762 0.174 0.000 1.340 57 H HN 0.384 nan 8.280 nan 0.000 0.597 58 c N 0.417 119.044 118.600 0.045 0.000 3.183 58 c HA 0.165 4.735 4.570 0.000 0.000 0.285 58 c C 0.929 175.270 174.090 0.418 0.000 1.313 58 c CA -0.726 55.738 56.329 0.225 0.000 1.711 58 c CB -1.478 41.103 42.510 0.118 0.000 2.135 58 c HN 0.617 nan 8.230 nan 0.000 0.651 59 F N 3.093 123.171 119.950 0.214 0.000 2.623 59 F HA 0.112 4.640 4.527 0.000 0.000 0.381 59 F C 0.489 176.411 175.800 0.203 0.000 1.081 59 F CA 1.411 59.585 58.000 0.290 0.000 1.293 59 F CB 0.515 39.605 39.000 0.150 0.000 1.006 59 F HN 0.269 nan 8.300 nan 0.000 0.578 60 Q N 4.091 123.425 119.800 -0.777 0.000 2.626 60 Q HA 0.207 4.547 4.340 0.000 0.000 0.300 60 Q C -0.090 175.160 176.000 -1.250 0.000 0.988 60 Q CA -0.832 54.498 55.803 -0.789 0.000 0.761 60 Q CB 1.370 29.702 28.738 -0.676 0.000 1.494 60 Q HN 0.638 nan 8.270 nan 0.000 0.439 61 N N 0.147 118.472 118.700 -0.625 0.000 2.333 61 N HA -0.003 4.737 4.740 0.000 0.000 0.178 61 N C 0.126 175.337 175.510 -0.498 0.000 1.018 61 N CA 0.687 53.485 53.050 -0.420 0.000 0.882 61 N CB 0.545 38.938 38.487 -0.156 0.000 0.984 61 N HN 0.563 nan 8.380 nan 0.000 0.434 62 S N -0.635 114.707 115.700 -0.597 0.000 2.533 62 S HA 0.584 5.054 4.470 0.000 0.000 0.271 62 S C -1.387 172.907 174.600 -0.509 0.000 1.143 62 S CA -0.900 57.021 58.200 -0.466 0.000 0.891 62 S CB 1.127 64.203 63.200 -0.207 0.000 1.105 62 S HN 0.072 nan 8.310 nan 0.000 0.468 63 Y N 0.217 120.493 120.300 -0.041 0.000 2.549 63 Y HA 0.684 5.234 4.550 0.000 0.000 0.339 63 Y C 0.425 176.328 175.900 0.004 0.000 1.053 63 Y CA -1.058 57.051 58.100 0.015 0.000 1.105 63 Y CB 2.246 40.715 38.460 0.014 0.000 1.258 63 Y HN 0.678 nan 8.280 nan 0.000 0.478 64 T N 3.084 117.752 114.554 0.189 0.000 3.250 64 T HA 0.451 4.801 4.350 0.000 0.000 0.391 64 T C -0.298 174.430 174.700 0.046 0.000 1.502 64 T CA -0.427 61.724 62.100 0.085 0.000 1.320 64 T CB -0.643 68.258 68.868 0.055 0.000 1.102 64 T HN 0.349 nan 8.240 nan 0.000 0.610 65 I N 2.055 122.645 120.570 0.033 0.000 2.496 65 I HA 0.445 4.615 4.170 0.000 0.000 0.285 65 I C 1.066 177.167 176.117 -0.027 0.000 1.080 65 I CA -0.210 61.081 61.300 -0.015 0.000 1.404 65 I CB 0.837 38.829 38.000 -0.013 0.000 1.403 65 I HN 0.554 nan 8.210 nan 0.000 0.539 66 G N 7.177 115.944 108.800 -0.055 0.000 2.437 66 G HA2 0.648 4.609 3.960 0.000 0.000 0.315 66 G HA3 0.648 4.609 3.960 0.000 0.000 0.315 66 G C -0.597 174.300 174.900 -0.004 0.000 1.210 66 G CA -0.421 44.648 45.100 -0.052 0.000 0.943 66 G HN 0.409 nan 8.290 nan 0.000 0.471 70 L N -0.644 120.694 121.223 0.191 0.000 2.469 70 L HA 0.718 5.059 4.340 0.000 0.000 0.253 70 L C 1.197 178.219 176.870 0.252 0.000 1.143 70 L CA -0.656 54.310 54.840 0.210 0.000 0.804 70 L CB 1.332 43.468 42.059 0.128 0.000 1.214 70 L HN 0.250 nan 8.230 nan 0.000 0.476 71 H N -1.553 117.600 119.070 0.139 0.000 2.612 71 H HA 0.148 4.705 4.556 0.000 0.000 0.193 71 H C 0.100 175.589 175.328 0.268 0.000 0.875 71 H CA 0.431 56.519 56.048 0.067 0.000 0.923 71 H CB 0.490 30.108 29.762 -0.240 0.000 1.170 71 H HN 0.572 nan 8.280 nan 0.000 0.459 72 S N 1.075 116.874 115.700 0.165 0.000 2.578 72 S HA 0.385 4.855 4.470 0.000 0.000 0.301 72 S C -0.168 174.426 174.600 -0.009 0.000 1.091 72 S CA -0.930 57.326 58.200 0.094 0.000 1.032 72 S CB 1.467 64.714 63.200 0.079 0.000 1.064 72 S HN 0.292 nan 8.310 nan 0.000 0.508 73 L N 2.391 123.528 121.223 -0.144 0.000 2.505 73 L HA 0.310 4.650 4.340 0.000 0.000 0.275 73 L C 1.076 177.854 176.870 -0.153 0.000 1.264 73 L CA 0.076 54.739 54.840 -0.296 0.000 1.148 73 L CB -0.913 40.939 42.059 -0.345 0.000 1.377 73 L HN 1.032 nan 8.230 nan 0.000 0.442 74 A N 1.545 124.342 122.820 -0.039 0.000 1.704 74 A HA 0.020 4.340 4.320 0.000 0.000 0.205 74 A C 0.980 178.565 177.584 0.003 0.000 1.837 74 A CA -0.115 51.910 52.037 -0.020 0.000 1.364 74 A CB 0.287 19.267 19.000 -0.034 0.000 1.377 74 A HN 0.594 nan 8.150 nan 0.000 0.390 75 D N 0.530 120.929 120.400 -0.001 0.000 3.008 75 D HA 0.132 4.772 4.640 0.000 0.000 0.242 75 D C 0.253 176.561 176.300 0.015 0.000 1.222 75 D CA 0.230 54.234 54.000 0.006 0.000 0.883 75 D CB 0.207 41.007 40.800 -0.000 0.000 1.110 75 D HN 0.569 nan 8.370 nan 0.000 0.455 76 Q N -0.438 119.379 119.800 0.028 0.000 1.921 76 Q HA 0.065 4.405 4.340 0.000 0.000 0.192 76 Q C -0.580 175.458 176.000 0.064 0.000 0.755 76 Q CA -0.168 55.659 55.803 0.039 0.000 0.904 76 Q CB 1.267 30.029 28.738 0.040 0.000 1.222 76 Q HN 0.146 nan 8.270 nan 0.000 0.417 77 E N 1.058 121.300 120.200 0.069 0.000 2.216 77 E HA 0.252 4.603 4.350 0.000 0.000 0.260 77 E C -2.240 174.403 176.600 0.070 0.000 0.880 77 E CA -1.734 54.733 56.400 0.111 0.000 0.765 77 E CB 2.137 31.933 29.700 0.160 0.000 1.174 77 E HN -0.076 nan 8.360 nan 0.000 0.417 78 P HA -0.169 nan 4.420 nan 0.000 0.207 78 P C 1.216 178.509 177.300 -0.012 0.000 0.938 78 P CA 1.349 64.447 63.100 -0.003 0.000 0.948 78 P CB 0.101 31.777 31.700 -0.040 0.000 0.643 79 G N -0.646 108.124 108.800 -0.051 0.000 2.657 79 G HA2 -0.130 3.830 3.960 0.000 0.000 0.210 79 G HA3 -0.130 3.830 3.960 0.000 0.000 0.210 79 G C 0.374 175.273 174.900 -0.003 0.000 1.145 79 G CA 0.498 45.572 45.100 -0.043 0.000 0.776 79 G HN 0.520 nan 8.290 nan 0.000 0.540 80 S N -0.958 114.759 115.700 0.028 0.000 2.568 80 S HA 0.378 4.848 4.470 0.000 0.000 0.282 80 S C -0.197 174.415 174.600 0.019 0.000 1.338 80 S CA -0.243 57.984 58.200 0.044 0.000 1.045 80 S CB 1.430 64.666 63.200 0.059 0.000 0.873 80 S HN 0.355 nan 8.310 nan 0.000 0.516 81 Q N 1.689 121.500 119.800 0.017 0.000 2.295 81 Q HA 0.298 4.638 4.340 0.000 0.000 0.259 81 Q C -1.047 174.954 176.000 0.001 0.000 0.966 81 Q CA -0.465 55.342 55.803 0.006 0.000 0.763 81 Q CB 1.743 30.485 28.738 0.006 0.000 1.283 81 Q HN 0.681 nan 8.270 nan 0.000 0.445 82 M N 3.733 123.329 119.600 -0.006 0.000 3.213 82 M HA 0.122 4.602 4.480 0.000 0.000 0.275 82 M C 0.190 176.486 176.300 -0.007 0.000 1.424 82 M CA -0.067 55.226 55.300 -0.012 0.000 1.561 82 M CB -0.988 31.601 32.600 -0.018 0.000 1.109 82 M HN 0.434 nan 8.290 nan 0.000 0.552 83 V N 0.507 120.419 119.914 -0.004 0.000 3.489 83 V HA 0.430 4.550 4.120 0.000 0.000 0.297 83 V C 0.206 176.302 176.094 0.004 0.000 1.071 83 V CA -0.419 61.879 62.300 -0.003 0.000 1.074 83 V CB 0.893 32.714 31.823 -0.005 0.000 1.188 83 V HN 0.697 nan 8.190 nan 0.000 0.458 84 E N -0.136 120.066 120.200 0.003 0.000 2.343 84 E HA 0.815 5.165 4.350 0.000 0.000 0.270 84 E C -0.772 175.837 176.600 0.015 0.000 0.895 84 E CA -0.644 55.766 56.400 0.016 0.000 0.767 84 E CB 2.220 31.923 29.700 0.004 0.000 1.248 84 E HN 1.218 nan 8.360 nan 0.000 0.440 85 A N 0.350 123.202 122.820 0.054 0.000 2.610 85 A HA 0.594 4.914 4.320 0.000 0.000 0.291 85 A C -0.347 177.288 177.584 0.085 0.000 1.086 85 A CA -0.200 51.871 52.037 0.057 0.000 0.677 85 A CB 1.365 20.405 19.000 0.066 0.000 1.278 85 A HN 0.626 nan 8.150 nan 0.000 0.414 86 S N -0.287 115.439 115.700 0.044 0.000 2.612 86 S HA 0.241 4.711 4.470 0.000 0.000 0.278 86 S C 0.096 174.710 174.600 0.024 0.000 1.082 86 S CA 0.087 58.278 58.200 -0.014 0.000 1.185 86 S CB -0.340 62.828 63.200 -0.053 0.000 1.077 86 S HN 0.998 nan 8.310 nan 0.000 0.585 87 L N 4.099 125.347 121.223 0.042 0.000 2.325 87 L HA 0.555 4.895 4.340 0.000 0.000 0.284 87 L C -0.986 175.978 176.870 0.157 0.000 1.089 87 L CA -0.022 54.861 54.840 0.070 0.000 0.836 87 L CB 0.821 42.886 42.059 0.010 0.000 1.184 87 L HN 0.416 nan 8.230 nan 0.000 0.444 88 S N 3.869 119.708 115.700 0.231 0.000 2.503 88 S HA 0.677 5.148 4.470 0.000 0.000 0.301 88 S C -0.584 174.229 174.600 0.355 0.000 1.087 88 S CA -0.801 57.586 58.200 0.312 0.000 1.042 88 S CB 2.223 65.630 63.200 0.345 0.000 1.043 88 S HN 0.323 nan 8.310 nan 0.000 0.489 89 V N 2.979 123.106 119.914 0.354 0.000 2.380 89 V HA 0.396 4.516 4.120 0.000 0.000 0.286 89 V C 0.158 176.502 176.094 0.418 0.000 1.015 89 V CA -0.713 61.797 62.300 0.349 0.000 0.834 89 V CB 0.911 32.894 31.823 0.267 0.000 1.009 89 V HN 0.809 nan 8.190 nan 0.000 0.428 90 R N 2.033 122.736 120.500 0.339 0.000 2.582 90 R HA 0.314 4.654 4.340 0.000 0.000 0.271 90 R C 0.181 176.582 176.300 0.168 0.000 1.078 90 R CA -0.727 55.496 56.100 0.205 0.000 1.127 90 R CB 0.698 31.049 30.300 0.085 0.000 1.038 90 R HN 0.716 nan 8.270 nan 0.000 0.500 91 H N 3.365 122.309 119.070 -0.210 0.000 2.886 91 H HA 0.024 4.581 4.556 0.000 0.000 0.329 91 H C -1.659 173.575 175.328 -0.156 0.000 1.044 91 H CA -1.697 54.044 56.048 -0.513 0.000 1.456 91 H CB 1.271 30.455 29.762 -0.963 0.000 1.464 91 H HN 0.314 nan 8.280 nan 0.000 0.573 92 P HA -0.219 nan 4.420 nan 0.000 0.219 92 P C 0.576 177.950 177.300 0.122 0.000 1.158 92 P CA 1.617 64.676 63.100 -0.069 0.000 0.895 92 P CB 0.344 31.938 31.700 -0.178 0.000 0.792 93 E N -2.285 118.131 120.200 0.361 0.000 2.403 93 E HA 0.007 4.357 4.350 0.000 0.000 0.188 93 E C 0.256 176.922 176.600 0.110 0.000 1.056 93 E CA -0.474 56.045 56.400 0.198 0.000 0.892 93 E CB -0.863 28.944 29.700 0.179 0.000 1.049 93 E HN 0.374 nan 8.360 nan 0.000 0.465 94 Y N 2.605 122.916 120.300 0.018 0.000 2.805 94 Y HA -0.133 4.417 4.550 0.000 0.000 0.337 94 Y C 1.223 177.080 175.900 -0.071 0.000 1.252 94 Y CA 0.165 58.225 58.100 -0.067 0.000 1.515 94 Y CB 0.213 38.648 38.460 -0.041 0.000 1.305 94 Y HN 0.144 nan 8.280 nan 0.000 0.600 95 N N 2.751 120.978 118.700 -0.789 0.000 2.753 95 N HA -0.249 4.491 4.740 0.000 0.000 0.251 95 N C -1.224 174.048 175.510 -0.397 0.000 1.097 95 N CA 0.985 53.584 53.050 -0.752 0.000 0.786 95 N CB -0.422 37.400 38.487 -1.108 0.000 1.137 95 N HN 0.653 nan 8.380 nan 0.000 0.566 96 R N 0.180 120.507 120.500 -0.290 0.000 2.545 96 R HA 0.392 4.732 4.340 0.000 0.000 0.289 96 R C -2.531 173.612 176.300 -0.263 0.000 1.327 96 R CA -1.140 54.829 56.100 -0.219 0.000 1.040 96 R CB 1.769 31.982 30.300 -0.144 0.000 1.176 96 R HN 0.093 nan 8.270 nan 0.000 0.518 97 P HA 0.077 nan 4.420 nan 0.000 0.275 97 P C -0.125 177.023 177.300 -0.254 0.000 1.266 97 P CA -0.886 62.063 63.100 -0.251 0.000 0.793 97 P CB 0.526 32.085 31.700 -0.234 0.000 1.074 98 L N 2.088 123.186 121.223 -0.208 0.000 2.640 98 L HA -0.095 4.245 4.340 0.000 0.000 0.280 98 L C 0.747 177.466 176.870 -0.252 0.000 1.229 98 L CA 0.927 55.630 54.840 -0.227 0.000 0.919 98 L CB -1.283 40.668 42.059 -0.179 0.000 1.168 98 L HN 0.404 nan 8.230 nan 0.000 0.496 99 L N 2.122 123.167 121.223 -0.296 0.000 4.808 99 L HA -0.300 4.040 4.340 0.000 0.000 0.396 99 L C 1.002 177.825 176.870 -0.078 0.000 0.811 99 L CA 0.751 55.438 54.840 -0.256 0.000 2.140 99 L CB -1.986 39.789 42.059 -0.474 0.000 1.363 99 L HN 0.887 nan 8.230 nan 0.000 0.611 100 A N 0.268 123.009 122.820 -0.130 0.000 2.327 100 A HA 0.474 4.795 4.320 0.000 0.000 0.255 100 A C 1.020 178.622 177.584 0.029 0.000 1.099 100 A CA 0.815 52.817 52.037 -0.058 0.000 0.801 100 A CB -0.084 18.732 19.000 -0.307 0.000 1.062 100 A HN 0.562 nan 8.150 nan 0.000 0.496 101 N N -0.339 118.403 118.700 0.071 0.000 2.714 101 N HA -0.166 4.574 4.740 0.000 0.000 0.252 101 N C -0.570 174.887 175.510 -0.088 0.000 1.014 101 N CA 1.025 53.999 53.050 -0.126 0.000 0.735 101 N CB -0.814 37.491 38.487 -0.304 0.000 0.924 101 N HN 0.683 nan 8.380 nan 0.000 0.540 102 D N 1.033 121.462 120.400 0.049 0.000 2.982 102 D HA 0.111 4.751 4.640 0.000 0.000 0.238 102 D C -0.092 176.129 176.300 -0.132 0.000 1.168 102 D CA -0.050 53.996 54.000 0.076 0.000 0.947 102 D CB -0.284 40.668 40.800 0.254 0.000 1.147 102 D HN 0.586 nan 8.370 nan 0.000 0.450 103 L N -2.065 118.973 121.223 -0.308 0.000 2.341 103 L HA 0.738 5.079 4.340 0.000 0.000 0.267 103 L C -0.716 176.059 176.870 -0.158 0.000 1.009 103 L CA -1.118 53.577 54.840 -0.241 0.000 0.819 103 L CB 2.293 44.161 42.059 -0.317 0.000 1.323 103 L HN -0.078 nan 8.230 nan 0.000 0.425 104 M N 3.301 122.907 119.600 0.009 0.000 2.322 104 M HA 0.499 4.979 4.480 0.000 0.000 0.285 104 M C -2.328 174.091 176.300 0.198 0.000 1.119 104 M CA -0.460 54.932 55.300 0.154 0.000 0.953 104 M CB 2.392 35.049 32.600 0.095 0.000 1.701 104 M HN 0.742 nan 8.290 nan 0.000 0.479 105 L N 5.542 126.935 121.223 0.284 0.000 2.275 105 L HA 0.546 4.886 4.340 0.000 0.000 0.288 105 L C -0.724 176.327 176.870 0.301 0.000 1.046 105 L CA -0.484 54.475 54.840 0.198 0.000 0.805 105 L CB 1.487 43.501 42.059 -0.075 0.000 1.193 105 L HN 0.674 nan 8.230 nan 0.000 0.426 106 I N 3.988 124.705 120.570 0.244 0.000 2.339 106 I HA 0.258 4.428 4.170 0.000 0.000 0.290 106 I C 0.023 176.229 176.117 0.149 0.000 0.994 106 I CA -0.579 60.791 61.300 0.117 0.000 1.191 106 I CB 1.603 39.483 38.000 -0.200 0.000 1.343 106 I HN 0.526 nan 8.210 nan 0.000 0.458 107 K N 7.402 127.725 120.400 -0.127 0.000 2.248 107 K HA 0.481 4.801 4.320 0.000 0.000 0.281 107 K C -0.777 175.583 176.600 -0.400 0.000 1.054 107 K CA -0.557 55.258 56.287 -0.788 0.000 0.903 107 K CB 0.783 32.546 32.500 -1.229 0.000 1.077 107 K HN 0.514 nan 8.250 nan 0.000 0.474 108 L N 4.059 125.065 121.223 -0.362 0.000 2.439 108 L HA 0.020 4.360 4.340 0.000 0.000 0.269 108 L C 1.193 177.951 176.870 -0.187 0.000 1.179 108 L CA -0.498 54.230 54.840 -0.186 0.000 0.828 108 L CB 0.553 42.537 42.059 -0.124 0.000 1.106 108 L HN 0.762 nan 8.230 nan 0.000 0.467 109 D N 0.929 121.265 120.400 -0.106 0.000 2.088 109 D HA -0.153 4.487 4.640 0.000 0.000 0.191 109 D C 0.694 176.940 176.300 -0.089 0.000 0.992 109 D CA 1.466 55.411 54.000 -0.090 0.000 0.831 109 D CB 0.200 40.968 40.800 -0.053 0.000 0.973 109 D HN 0.607 nan 8.370 nan 0.000 0.447 110 E N 0.744 120.904 120.200 -0.066 0.000 2.145 110 E HA 0.246 4.596 4.350 0.000 0.000 0.270 110 E C -0.682 175.890 176.600 -0.048 0.000 0.906 110 E CA -0.373 55.996 56.400 -0.051 0.000 0.761 110 E CB 1.349 31.029 29.700 -0.033 0.000 1.116 110 E HN -0.086 nan 8.360 nan 0.000 0.408 111 S N 3.394 119.068 115.700 -0.043 0.000 2.558 111 S HA 0.043 4.513 4.470 0.000 0.000 0.293 111 S C 0.320 174.919 174.600 -0.003 0.000 1.292 111 S CA -0.296 57.895 58.200 -0.014 0.000 1.063 111 S CB 0.144 63.350 63.200 0.009 0.000 0.831 111 S HN 0.445 nan 8.310 nan 0.000 0.499 112 V N 2.998 122.919 119.914 0.011 0.000 2.973 112 V HA 0.719 4.839 4.120 0.000 0.000 0.314 112 V C 0.199 176.296 176.094 0.005 0.000 1.066 112 V CA -0.871 61.434 62.300 0.009 0.000 1.021 112 V CB 1.466 33.300 31.823 0.018 0.000 1.076 112 V HN 0.810 nan 8.190 nan 0.000 0.462 113 S N 1.426 117.126 115.700 0.001 0.000 2.438 113 S HA 0.324 4.794 4.470 0.000 0.000 0.316 113 S C -0.145 174.454 174.600 -0.003 0.000 1.084 113 S CA -0.467 57.730 58.200 -0.005 0.000 1.107 113 S CB 0.332 63.527 63.200 -0.008 0.000 0.981 113 S HN 0.856 nan 8.310 nan 0.000 0.466 114 E N 2.800 122.998 120.200 -0.003 0.000 2.734 114 E HA -0.011 4.339 4.350 0.000 0.000 0.235 114 E C 0.739 177.335 176.600 -0.006 0.000 1.107 114 E CA -0.038 56.362 56.400 0.002 0.000 0.951 114 E CB 0.120 29.821 29.700 0.002 0.000 0.955 114 E HN 0.612 nan 8.360 nan 0.000 0.515 115 S N 2.258 117.952 115.700 -0.010 0.000 2.566 115 S HA 0.097 4.568 4.470 0.000 0.000 0.277 115 S C 0.985 175.565 174.600 -0.033 0.000 1.150 115 S CA -0.558 57.628 58.200 -0.023 0.000 1.032 115 S CB 1.163 64.345 63.200 -0.030 0.000 1.157 115 S HN 0.465 nan 8.310 nan 0.000 0.507 116 D N 0.398 120.766 120.400 -0.053 0.000 2.149 116 D HA -0.051 4.589 4.640 0.000 0.000 0.201 116 D C 1.686 177.933 176.300 -0.087 0.000 0.972 116 D CA 1.922 55.880 54.000 -0.069 0.000 0.835 116 D CB -0.259 40.488 40.800 -0.089 0.000 0.966 116 D HN 0.767 nan 8.370 nan 0.000 0.476 117 T N -1.977 112.514 114.554 -0.106 0.000 3.105 117 T HA 0.321 4.671 4.350 0.000 0.000 0.253 117 T C 0.888 175.578 174.700 -0.016 0.000 1.047 117 T CA -0.275 61.773 62.100 -0.088 0.000 0.944 117 T CB 0.258 68.993 68.868 -0.223 0.000 1.016 117 T HN -0.005 nan 8.240 nan 0.000 0.544 118 I N 1.568 122.126 120.570 -0.022 0.000 2.542 118 I HA 0.483 4.653 4.170 0.000 0.000 0.278 118 I C -0.462 175.664 176.117 0.015 0.000 1.069 118 I CA -0.764 60.537 61.300 0.002 0.000 1.100 118 I CB 1.538 39.548 38.000 0.017 0.000 1.204 118 I HN 0.066 nan 8.210 nan 0.000 0.470 119 R N 3.531 124.048 120.500 0.029 0.000 2.807 119 R HA 0.651 4.991 4.340 0.000 0.000 0.276 119 R C -0.317 176.088 176.300 0.176 0.000 0.979 119 R CA -0.405 55.744 56.100 0.080 0.000 0.928 119 R CB 2.265 32.612 30.300 0.078 0.000 1.191 119 R HN 0.629 nan 8.270 nan 0.000 0.471 120 S N 2.992 118.791 115.700 0.164 0.000 2.652 120 S HA 0.484 4.954 4.470 0.000 0.000 0.270 120 S C 0.027 174.761 174.600 0.223 0.000 1.243 120 S CA -0.778 57.545 58.200 0.205 0.000 0.999 120 S CB 1.037 64.314 63.200 0.128 0.000 0.973 120 S HN 0.584 nan 8.310 nan 0.000 0.544 121 I N 1.069 121.732 120.570 0.156 0.000 2.846 121 I HA 0.573 4.743 4.170 0.000 0.000 0.307 121 I C -0.447 175.609 176.117 -0.101 0.000 1.053 121 I CA -0.634 60.624 61.300 -0.069 0.000 1.050 121 I CB 2.250 39.961 38.000 -0.482 0.000 1.239 121 I HN 0.964 nan 8.210 nan 0.000 0.439 122 S N 5.903 121.503 115.700 -0.168 0.000 2.617 122 S HA 0.615 5.085 4.470 0.000 0.000 0.283 122 S C -0.415 174.178 174.600 -0.011 0.000 1.189 122 S CA -0.784 57.372 58.200 -0.073 0.000 1.036 122 S CB 1.451 64.612 63.200 -0.066 0.000 1.014 122 S HN 0.469 nan 8.310 nan 0.000 0.522 123 I N 1.924 122.536 120.570 0.069 0.000 2.371 123 I HA 0.373 4.543 4.170 0.000 0.000 0.290 123 I C 0.840 177.053 176.117 0.161 0.000 1.028 123 I CA -0.559 60.799 61.300 0.095 0.000 1.345 123 I CB 0.903 38.952 38.000 0.081 0.000 1.407 123 I HN 0.874 nan 8.210 nan 0.000 0.501 124 A N 5.394 128.294 122.820 0.133 0.000 2.565 124 A HA 0.284 4.604 4.320 0.000 0.000 0.237 124 A C 0.587 178.124 177.584 -0.079 0.000 1.053 124 A CA 0.023 52.038 52.037 -0.037 0.000 0.755 124 A CB -0.013 18.908 19.000 -0.132 0.000 0.980 124 A HN 0.821 nan 8.150 nan 0.000 0.506 128 c N 2.399 120.889 118.600 -0.184 0.000 2.459 128 c HA 0.493 5.063 4.570 0.000 0.000 0.374 128 c C -1.955 171.978 174.090 -0.262 0.000 1.241 128 c CA -0.937 55.258 56.329 -0.222 0.000 2.352 128 c CB -0.163 42.243 42.510 -0.174 0.000 2.490 128 c HN 0.606 nan 8.230 nan 0.000 0.583 129 P HA 0.051 nan 4.420 nan 0.000 0.265 129 P C 0.128 177.297 177.300 -0.219 0.000 1.167 129 P CA 0.722 63.578 63.100 -0.407 0.000 0.760 129 P CB 0.275 31.515 31.700 -0.767 0.000 0.783 133 G N 1.278 110.080 108.800 0.004 0.000 2.299 133 G HA2 -0.257 3.703 3.960 0.000 0.000 0.237 133 G HA3 -0.257 3.703 3.960 0.000 0.000 0.237 133 G C 0.478 175.376 174.900 -0.003 0.000 1.027 133 G CA 0.422 45.522 45.100 0.001 0.000 0.619 133 G HN 1.315 nan 8.290 nan 0.000 0.513 134 N N 1.307 119.998 118.700 -0.014 0.000 2.412 134 N HA 0.299 5.039 4.740 0.000 0.000 0.254 134 N C 0.065 175.568 175.510 -0.012 0.000 1.232 134 N CA 1.187 54.225 53.050 -0.021 0.000 0.880 134 N CB 0.950 39.412 38.487 -0.042 0.000 1.076 134 N HN 0.420 nan 8.380 nan 0.000 0.458 135 S N 2.631 118.325 115.700 -0.010 0.000 2.480 135 S HA 0.527 4.997 4.470 0.000 0.000 0.286 135 S C -0.194 174.400 174.600 -0.010 0.000 1.180 135 S CA -0.596 57.602 58.200 -0.005 0.000 1.075 135 S CB 0.216 63.417 63.200 0.001 0.000 0.996 135 S HN 0.555 nan 8.310 nan 0.000 0.487 136 c N 3.539 122.129 118.600 -0.016 0.000 3.119 136 c HA 0.839 5.409 4.570 0.000 0.000 0.359 136 c C -0.436 173.644 174.090 -0.017 0.000 1.486 136 c CA -0.876 55.439 56.329 -0.024 0.000 1.556 136 c CB 1.064 43.543 42.510 -0.051 0.000 2.063 136 c HN 0.931 nan 8.230 nan 0.000 0.454 137 L N 0.998 122.213 121.223 -0.012 0.000 2.371 137 L HA 0.957 5.297 4.340 0.000 0.000 0.262 137 L C -0.923 175.951 176.870 0.008 0.000 1.006 137 L CA -0.231 54.615 54.840 0.009 0.000 0.818 137 L CB 1.877 43.960 42.059 0.041 0.000 1.354 137 L HN 0.691 nan 8.230 nan 0.000 0.415 138 V N 2.319 122.247 119.914 0.023 0.000 2.971 138 V HA 0.969 5.090 4.120 0.000 0.000 0.309 138 V C -1.203 174.913 176.094 0.037 0.000 1.130 138 V CA 0.553 62.882 62.300 0.049 0.000 0.964 138 V CB 2.369 34.243 31.823 0.084 0.000 1.029 138 V HN 1.147 nan 8.190 nan 0.000 0.427 139 S N 3.149 118.865 115.700 0.028 0.000 2.588 139 S HA 1.059 5.529 4.470 0.000 0.000 0.275 139 S C -0.254 174.273 174.600 -0.121 0.000 1.130 139 S CA -0.182 57.975 58.200 -0.070 0.000 0.855 139 S CB 1.593 64.732 63.200 -0.102 0.000 1.116 139 S HN 2.403 nan 8.310 nan 0.000 0.472 140 G N -0.212 108.429 108.800 -0.265 0.000 2.328 140 G HA2 0.400 4.360 3.960 0.000 0.000 0.295 140 G HA3 0.400 4.360 3.960 0.000 0.000 0.295 140 G C -1.301 173.421 174.900 -0.297 0.000 1.413 140 G CA -0.802 44.143 45.100 -0.258 0.000 0.817 140 G HN 0.653 nan 8.290 nan 0.000 0.546 141 W N 1.137 122.422 121.300 -0.025 0.000 3.223 141 W HA 0.370 5.031 4.660 0.000 0.000 0.389 141 W C 1.148 177.659 176.519 -0.012 0.000 1.118 141 W CA -0.143 57.181 57.345 -0.035 0.000 1.902 141 W CB 0.785 30.213 29.460 -0.054 0.000 1.094 141 W HN 0.805 nan 8.180 nan 0.000 0.666 142 G N 1.004 109.904 108.800 0.167 0.000 2.683 142 G HA2 0.258 4.218 3.960 0.000 0.000 0.260 142 G HA3 0.258 4.218 3.960 0.000 0.000 0.260 142 G C -0.271 174.687 174.900 0.096 0.000 1.238 142 G CA -0.593 44.583 45.100 0.126 0.000 0.934 142 G HN -0.110 nan 8.290 nan 0.000 0.534 143 L N -0.604 120.668 121.223 0.083 0.000 2.529 143 L HA 0.081 4.421 4.340 0.000 0.000 0.287 143 L C 0.849 177.750 176.870 0.051 0.000 1.241 143 L CA 0.660 55.539 54.840 0.065 0.000 0.857 143 L CB 0.179 42.273 42.059 0.059 0.000 1.113 143 L HN 0.262 nan 8.230 nan 0.000 0.504 144 L N 1.860 123.109 121.223 0.043 0.000 2.416 144 L HA 0.423 4.763 4.340 0.000 0.000 0.263 144 L C 1.544 178.432 176.870 0.031 0.000 1.065 144 L CA -0.470 54.390 54.840 0.033 0.000 0.798 144 L CB 0.689 42.765 42.059 0.028 0.000 1.267 144 L HN 0.776 nan 8.230 nan 0.000 0.467 145 A N 0.865 123.700 122.820 0.026 0.000 2.042 145 A HA -0.224 4.096 4.320 0.000 0.000 0.222 145 A C 1.471 179.070 177.584 0.024 0.000 1.167 145 A CA 2.245 54.297 52.037 0.025 0.000 0.649 145 A CB -1.048 17.965 19.000 0.021 0.000 0.809 145 A HN 0.934 nan 8.150 nan 0.000 0.457 146 N N -0.956 117.758 118.700 0.024 0.000 2.383 146 N HA 0.376 5.116 4.740 0.000 0.000 0.192 146 N C 0.876 176.401 175.510 0.025 0.000 1.141 146 N CA 0.811 53.875 53.050 0.023 0.000 0.851 146 N CB -0.417 38.083 38.487 0.021 0.000 0.976 146 N HN 0.844 nan 8.380 nan 0.000 0.465 151 M N 4.013 123.643 119.600 0.051 0.000 2.211 151 M HA 0.338 4.819 4.480 0.000 0.000 0.356 151 M C -1.744 174.597 176.300 0.068 0.000 1.216 151 M CA -1.957 53.384 55.300 0.068 0.000 1.134 151 M CB 0.451 33.091 32.600 0.068 0.000 1.564 151 M HN 0.273 nan 8.290 nan 0.000 0.463 152 P HA 0.258 nan 4.420 nan 0.000 0.276 152 P C 0.297 177.660 177.300 0.104 0.000 1.252 152 P CA -0.134 63.011 63.100 0.075 0.000 0.802 152 P CB 0.464 32.196 31.700 0.054 0.000 1.035 153 T N -2.490 112.106 114.554 0.070 0.000 3.044 153 T HA 0.166 4.516 4.350 0.000 0.000 0.255 153 T C 1.017 175.767 174.700 0.083 0.000 1.073 153 T CA 0.373 62.513 62.100 0.067 0.000 1.125 153 T CB -0.489 68.402 68.868 0.039 0.000 0.908 153 T HN 0.416 nan 8.240 nan 0.000 0.480 154 V N -1.086 118.839 119.914 0.017 0.000 3.126 154 V HA 0.762 4.883 4.120 0.000 0.000 0.314 154 V C -0.302 175.605 176.094 -0.312 0.000 1.138 154 V CA -1.975 60.219 62.300 -0.175 0.000 1.034 154 V CB 1.435 32.995 31.823 -0.439 0.000 1.075 154 V HN 0.174 nan 8.190 nan 0.000 0.442 155 L N 2.596 123.414 121.223 -0.675 0.000 2.540 155 L HA 0.307 4.647 4.340 0.000 0.000 0.276 155 L C 0.195 176.737 176.870 -0.547 0.000 1.212 155 L CA 1.000 55.205 54.840 -1.058 0.000 0.893 155 L CB -0.059 41.376 42.059 -1.040 0.000 1.138 155 L HN 0.823 nan 8.230 nan 0.000 0.491 156 Q N 3.953 123.477 119.800 -0.459 0.000 2.226 156 Q HA 0.427 4.767 4.340 0.000 0.000 0.256 156 Q C -0.983 174.910 176.000 -0.178 0.000 0.962 156 Q CA -0.309 55.358 55.803 -0.226 0.000 0.887 156 Q CB 1.843 30.496 28.738 -0.142 0.000 1.282 156 Q HN 0.741 nan 8.270 nan 0.000 0.449 157 c N 0.995 119.539 118.600 -0.094 0.000 2.563 157 c HA 0.862 5.432 4.570 0.000 0.000 0.314 157 c C -0.351 173.727 174.090 -0.019 0.000 1.199 157 c CA -0.561 55.739 56.329 -0.049 0.000 1.564 157 c CB 1.721 44.211 42.510 -0.034 0.000 2.173 157 c HN 0.632 nan 8.230 nan 0.000 0.485 158 V N 3.667 123.581 119.914 -0.001 0.000 3.204 158 V HA 0.528 4.649 4.120 0.000 0.000 0.298 158 V C -1.539 174.564 176.094 0.016 0.000 1.328 158 V CA -0.491 61.815 62.300 0.010 0.000 1.035 158 V CB 2.719 34.552 31.823 0.017 0.000 1.095 158 V HN 0.981 nan 8.190 nan 0.000 0.442 159 N N 1.556 120.265 118.700 0.016 0.000 2.399 159 N HA 0.806 5.546 4.740 0.000 0.000 0.295 159 N C -1.098 174.422 175.510 0.017 0.000 1.048 159 N CA -0.329 52.729 53.050 0.013 0.000 0.886 159 N CB 2.070 40.565 38.487 0.012 0.000 1.185 159 N HN 0.736 nan 8.380 nan 0.000 0.487 160 V N -1.347 118.572 119.914 0.008 0.000 2.971 160 V HA 0.733 4.853 4.120 0.000 0.000 0.309 160 V C -0.436 175.664 176.094 0.009 0.000 1.130 160 V CA -0.840 61.471 62.300 0.018 0.000 0.964 160 V CB 1.845 33.688 31.823 0.034 0.000 1.029 160 V HN 0.537 nan 8.190 nan 0.000 0.427 161 S N 1.512 117.226 115.700 0.023 0.000 2.608 161 S HA 0.708 5.178 4.470 0.000 0.000 0.291 161 S C -0.092 174.535 174.600 0.046 0.000 1.146 161 S CA -0.635 57.579 58.200 0.023 0.000 1.043 161 S CB 1.778 64.990 63.200 0.020 0.000 1.037 161 S HN 0.838 nan 8.310 nan 0.000 0.520 162 V N 2.664 122.608 119.914 0.049 0.000 2.655 162 V HA 0.126 4.246 4.120 0.000 0.000 0.300 162 V C 0.198 176.343 176.094 0.085 0.000 1.044 162 V CA -0.135 62.224 62.300 0.099 0.000 1.095 162 V CB 0.653 32.511 31.823 0.059 0.000 0.952 162 V HN 0.640 nan 8.190 nan 0.000 0.485 163 V N 4.268 124.252 119.914 0.115 0.000 2.716 163 V HA 0.388 4.508 4.120 0.000 0.000 0.304 163 V C 0.520 176.655 176.094 0.068 0.000 1.053 163 V CA -0.497 61.852 62.300 0.080 0.000 0.984 163 V CB 2.014 33.889 31.823 0.087 0.000 1.021 163 V HN 1.067 nan 8.190 nan 0.000 0.467 164 S N 1.618 117.338 115.700 0.033 0.000 2.579 164 S HA 0.072 4.542 4.470 0.000 0.000 0.275 164 S C 1.021 175.617 174.600 -0.007 0.000 1.345 164 S CA 0.201 58.408 58.200 0.012 0.000 1.031 164 S CB 0.670 63.867 63.200 -0.005 0.000 0.892 164 S HN 0.859 nan 8.310 nan 0.000 0.529 165 E N 0.963 121.150 120.200 -0.022 0.000 2.085 165 E HA -0.267 4.083 4.350 0.000 0.000 0.194 165 E C 1.915 178.420 176.600 -0.159 0.000 0.994 165 E CA 1.623 57.974 56.400 -0.082 0.000 0.801 165 E CB -0.209 29.463 29.700 -0.046 0.000 0.743 165 E HN 0.917 nan 8.360 nan 0.000 0.453 166 E N -0.067 120.076 120.200 -0.095 0.000 2.033 166 E HA -0.214 4.136 4.350 0.000 0.000 0.199 166 E C 2.117 178.661 176.600 -0.092 0.000 1.011 166 E CA 1.863 58.208 56.400 -0.092 0.000 0.815 166 E CB -0.063 29.606 29.700 -0.051 0.000 0.755 166 E HN 0.164 nan 8.360 nan 0.000 0.451 167 V N 0.824 120.707 119.914 -0.053 0.000 2.453 167 V HA -0.326 3.794 4.120 0.000 0.000 0.252 167 V C 2.588 178.663 176.094 -0.032 0.000 1.068 167 V CA 1.703 63.984 62.300 -0.030 0.000 1.070 167 V CB -0.559 31.262 31.823 -0.003 0.000 0.664 167 V HN 0.625 nan 8.190 nan 0.000 0.461 168 c N 0.659 119.213 118.600 -0.077 0.000 2.446 168 c HA -0.097 4.473 4.570 0.000 0.000 0.277 168 c C 3.265 177.221 174.090 -0.224 0.000 1.275 168 c CA 1.396 57.674 56.329 -0.084 0.000 1.727 168 c CB -0.931 41.531 42.510 -0.080 0.000 2.010 168 c HN 0.764 nan 8.230 nan 0.000 0.486 169 S N 0.005 115.401 115.700 -0.507 0.000 2.425 169 S HA -0.021 4.449 4.470 0.000 0.000 0.225 169 S C 1.756 176.300 174.600 -0.093 0.000 1.024 169 S CA 0.797 58.654 58.200 -0.571 0.000 0.951 169 S CB -0.453 62.330 63.200 -0.694 0.000 0.796 169 S HN 0.712 nan 8.310 nan 0.000 0.498 170 K N 1.078 121.436 120.400 -0.071 0.000 2.076 170 K HA 0.239 4.559 4.320 0.000 0.000 0.204 170 K C 2.000 178.603 176.600 0.006 0.000 1.051 170 K CA 0.801 57.081 56.287 -0.012 0.000 0.949 170 K CB -0.389 32.096 32.500 -0.024 0.000 0.726 170 K HN 0.275 nan 8.250 nan 0.000 0.443 171 L N -0.169 121.057 121.223 0.005 0.000 2.265 171 L HA -0.166 4.174 4.340 0.000 0.000 0.215 171 L C 1.090 177.886 176.870 -0.123 0.000 1.117 171 L CA 1.283 56.087 54.840 -0.060 0.000 0.782 171 L CB 0.064 42.091 42.059 -0.054 0.000 0.914 171 L HN 0.240 nan 8.230 nan 0.000 0.441 172 Y N -2.051 118.293 120.300 0.073 0.000 2.588 172 Y HA 0.143 4.693 4.550 0.000 0.000 0.247 172 Y C 0.607 176.608 175.900 0.169 0.000 1.157 172 Y CA -1.093 57.095 58.100 0.147 0.000 1.215 172 Y CB 0.354 38.950 38.460 0.227 0.000 1.245 172 Y HN -0.005 nan 8.280 nan 0.000 0.534 173 D N 2.496 123.038 120.400 0.237 0.000 2.525 173 D HA -0.035 4.606 4.640 0.000 0.000 0.235 173 D C -1.608 174.773 176.300 0.135 0.000 1.137 173 D CA -0.483 53.627 54.000 0.185 0.000 0.868 173 D CB 1.389 42.255 40.800 0.109 0.000 1.180 173 D HN 0.150 nan 8.370 nan 0.000 0.465 174 P HA 0.133 nan 4.420 nan 0.000 0.268 174 P C 1.369 178.752 177.300 0.138 0.000 1.329 174 P CA -0.040 63.135 63.100 0.124 0.000 0.899 174 P CB 0.332 32.075 31.700 0.072 0.000 1.378 175 L N -1.099 120.225 121.223 0.169 0.000 2.465 175 L HA 0.015 4.355 4.340 0.000 0.000 0.224 175 L C 1.213 178.207 176.870 0.207 0.000 1.145 175 L CA 0.143 55.071 54.840 0.146 0.000 0.834 175 L CB -0.572 41.577 42.059 0.150 0.000 0.944 175 L HN 0.037 nan 8.230 nan 0.000 0.451 176 Y N 0.530 120.948 120.300 0.196 0.000 2.425 176 Y HA 0.187 4.737 4.550 0.000 0.000 0.331 176 Y C 0.067 176.090 175.900 0.204 0.000 1.157 176 Y CA -0.298 57.916 58.100 0.190 0.000 1.372 176 Y CB 0.359 38.921 38.460 0.171 0.000 1.253 176 Y HN 0.039 nan 8.280 nan 0.000 0.536 177 H N 5.737 124.233 119.070 -0.956 0.000 2.894 177 H HA 0.410 4.966 4.556 0.000 0.000 0.368 177 H C -2.439 172.372 175.328 -0.861 0.000 1.181 177 H CA -2.602 53.024 56.048 -0.704 0.000 1.146 177 H CB 2.503 32.100 29.762 -0.276 0.000 1.839 177 H HN 0.372 nan 8.280 nan 0.000 0.557 178 P HA -0.057 nan 4.420 nan 0.000 0.231 178 P C 0.175 177.219 177.300 -0.426 0.000 1.158 178 P CA 1.429 64.152 63.100 -0.628 0.000 0.763 178 P CB 0.192 31.569 31.700 -0.538 0.000 0.805 179 S N -1.831 113.660 115.700 -0.349 0.000 2.679 179 S HA 0.283 4.754 4.470 0.000 0.000 0.233 179 S C 0.566 175.269 174.600 0.172 0.000 0.951 179 S CA -0.331 57.914 58.200 0.075 0.000 0.973 179 S CB -1.027 62.457 63.200 0.474 0.000 0.778 179 S HN 0.079 nan 8.310 nan 0.000 0.477 180 M N -0.295 119.333 119.600 0.048 0.000 2.622 180 M HA 0.856 5.336 4.480 0.000 0.000 0.276 180 M C -1.474 174.975 176.300 0.248 0.000 1.265 180 M CA -1.241 54.118 55.300 0.098 0.000 0.850 180 M CB 1.626 34.209 32.600 -0.029 0.000 1.720 180 M HN 0.133 nan 8.290 nan 0.000 0.465 181 F N -1.303 118.711 119.950 0.106 0.000 2.668 181 F HA 0.838 5.365 4.527 0.000 0.000 0.309 181 F C -1.841 174.030 175.800 0.119 0.000 1.117 181 F CA -1.077 57.010 58.000 0.145 0.000 0.951 181 F CB 0.975 40.039 39.000 0.107 0.000 1.323 181 F HN 0.757 nan 8.300 nan 0.000 0.451 182 c N 2.376 121.010 118.600 0.057 0.000 2.366 182 c HA 0.985 5.556 4.570 0.000 0.000 0.345 182 c C 0.141 174.314 174.090 0.138 0.000 1.209 182 c CA -0.078 56.258 56.329 0.012 0.000 2.050 182 c CB 0.456 43.013 42.510 0.078 0.000 2.359 182 c HN 1.103 nan 8.230 nan 0.000 0.527 183 A N 2.149 125.064 122.820 0.157 0.000 2.520 183 A HA 0.904 5.224 4.320 0.000 0.000 0.298 183 A C -0.013 177.662 177.584 0.152 0.000 1.051 183 A CA 0.490 52.614 52.037 0.144 0.000 0.690 183 A CB 0.876 19.884 19.000 0.013 0.000 1.281 183 A HN 2.466 nan 8.150 nan 0.000 0.402 184 G N 0.763 109.622 108.800 0.098 0.000 2.488 184 G HA2 0.482 4.443 3.960 0.000 0.000 0.237 184 G HA3 0.482 4.443 3.960 0.000 0.000 0.237 184 G C 1.332 176.278 174.900 0.077 0.000 1.209 184 G CA 1.166 46.318 45.100 0.086 0.000 0.929 184 G HN 2.975 nan 8.290 nan 0.000 0.578 185 G N -0.319 108.524 108.800 0.072 0.000 2.341 185 G HA2 0.295 4.255 3.960 0.000 0.000 0.278 185 G HA3 0.295 4.255 3.960 0.000 0.000 0.278 185 G C 0.863 175.788 174.900 0.043 0.000 1.111 185 G CA 1.370 46.506 45.100 0.060 0.000 0.982 185 G HN 2.902 nan 8.290 nan 0.000 0.502 186 D N -1.494 118.918 120.400 0.019 0.000 3.015 186 D HA -0.365 4.275 4.640 0.000 0.000 0.211 186 D C 0.908 177.221 176.300 0.021 0.000 1.178 186 D CA 2.191 56.202 54.000 0.019 0.000 0.905 186 D CB -1.489 39.322 40.800 0.018 0.000 1.057 186 D HN 1.590 nan 8.370 nan 0.000 0.375 187 Q N -1.448 118.366 119.800 0.024 0.000 2.457 187 Q HA -0.258 4.082 4.340 0.000 0.000 0.283 187 Q C -0.755 175.264 176.000 0.031 0.000 1.234 187 Q CA 1.482 57.301 55.803 0.027 0.000 0.877 187 Q CB -1.098 27.654 28.738 0.023 0.000 1.250 187 Q HN 0.599 nan 8.270 nan 0.000 0.481 188 K N 0.957 121.378 120.400 0.034 0.000 2.227 188 K HA 0.471 4.791 4.320 0.000 0.000 0.280 188 K C -0.404 176.228 176.600 0.053 0.000 1.041 188 K CA -0.403 55.907 56.287 0.038 0.000 0.905 188 K CB 1.287 33.807 32.500 0.034 0.000 1.068 188 K HN 0.117 nan 8.250 nan 0.000 0.470 189 D N 0.316 120.751 120.400 0.059 0.000 2.764 189 D HA 0.153 4.793 4.640 0.000 0.000 0.293 189 D C -0.918 175.428 176.300 0.077 0.000 1.287 189 D CA -0.404 53.643 54.000 0.079 0.000 0.768 189 D CB 1.151 41.990 40.800 0.065 0.000 1.288 189 D HN 0.342 nan 8.370 nan 0.000 0.426 190 S N -0.399 115.355 115.700 0.090 0.000 2.671 190 S HA 0.742 5.212 4.470 0.000 0.000 0.272 190 S C -0.243 174.382 174.600 0.041 0.000 1.174 190 S CA -0.589 57.652 58.200 0.069 0.000 1.004 190 S CB 1.270 64.508 63.200 0.063 0.000 1.077 190 S HN 0.721 nan 8.310 nan 0.000 0.553 191 C N -0.072 119.255 119.300 0.044 0.000 3.295 191 C HA 0.430 4.890 4.460 0.000 0.000 0.341 191 C C -1.439 173.593 174.990 0.070 0.000 1.418 191 C CA -0.988 58.060 59.018 0.051 0.000 1.240 191 C CB 0.319 28.090 27.740 0.052 0.000 1.562 191 C HN 0.980 nan 8.230 nan 0.000 0.457 192 N N 1.086 119.833 118.700 0.078 0.000 2.217 192 N HA 0.380 5.120 4.740 0.000 0.000 0.268 192 N C 0.950 176.527 175.510 0.112 0.000 1.290 192 N CA 2.210 55.320 53.050 0.100 0.000 0.831 192 N CB 0.198 38.738 38.487 0.090 0.000 1.057 192 N HN 1.427 nan 8.380 nan 0.000 0.481 193 G N 1.292 110.174 108.800 0.136 0.000 2.179 193 G HA2 -0.226 3.734 3.960 0.000 0.000 0.220 193 G HA3 -0.226 3.734 3.960 0.000 0.000 0.220 193 G C 0.278 175.259 174.900 0.134 0.000 0.990 193 G CA 0.023 45.207 45.100 0.140 0.000 0.646 193 G HN 0.591 nan 8.290 nan 0.000 0.517 194 D N 0.819 121.290 120.400 0.118 0.000 2.398 194 D HA 0.263 4.903 4.640 0.000 0.000 0.210 194 D C 1.108 177.463 176.300 0.093 0.000 1.094 194 D CA 0.348 54.410 54.000 0.103 0.000 0.839 194 D CB 0.463 41.313 40.800 0.083 0.000 0.963 194 D HN 0.299 nan 8.370 nan 0.000 0.506 195 S N -0.297 115.466 115.700 0.105 0.000 2.558 195 S HA 0.300 4.770 4.470 0.000 0.000 0.291 195 S C 1.588 176.189 174.600 0.002 0.000 1.306 195 S CA 0.861 59.111 58.200 0.083 0.000 1.056 195 S CB 0.879 64.174 63.200 0.159 0.000 0.836 195 S HN 0.482 nan 8.310 nan 0.000 0.504 196 G N 2.192 110.983 108.800 -0.014 0.000 2.184 196 G HA2 -0.218 3.742 3.960 0.000 0.000 0.264 196 G HA3 -0.218 3.742 3.960 0.000 0.000 0.264 196 G C 0.473 175.405 174.900 0.054 0.000 0.975 196 G CA 0.071 45.163 45.100 -0.013 0.000 0.642 196 G HN 1.136 nan 8.290 nan 0.000 0.536 197 G N 0.653 109.504 108.800 0.085 0.000 2.636 197 G HA2 0.530 4.490 3.960 0.000 0.000 0.246 197 G HA3 0.530 4.490 3.960 0.000 0.000 0.246 197 G C -1.713 173.276 174.900 0.149 0.000 1.216 197 G CA -0.077 45.093 45.100 0.117 0.000 0.854 197 G HN 0.374 nan 8.290 nan 0.000 0.572 198 P HA 0.302 nan 4.420 nan 0.000 0.282 198 P C -1.064 176.301 177.300 0.109 0.000 1.249 198 P CA -0.559 62.621 63.100 0.133 0.000 0.806 198 P CB 1.974 33.770 31.700 0.160 0.000 0.984 199 L N 4.415 125.673 121.223 0.060 0.000 2.388 199 L HA 0.385 4.725 4.340 0.000 0.000 0.267 199 L C -0.784 176.065 176.870 -0.035 0.000 0.995 199 L CA -0.718 54.104 54.840 -0.030 0.000 0.864 199 L CB 0.500 42.459 42.059 -0.166 0.000 1.216 199 L HN 0.148 nan 8.230 nan 0.000 0.430 200 I N 3.597 124.141 120.570 -0.044 0.000 2.440 200 I HA 0.402 4.572 4.170 0.000 0.000 0.294 200 I C -0.355 175.739 176.117 -0.038 0.000 0.995 200 I CA -0.497 60.759 61.300 -0.073 0.000 1.306 200 I CB 1.088 39.032 38.000 -0.093 0.000 1.407 200 I HN 0.571 nan 8.210 nan 0.000 0.501 201 c N 4.051 122.637 118.600 -0.023 0.000 2.505 201 c HA 0.321 4.891 4.570 0.000 0.000 0.342 201 c C 0.360 174.477 174.090 0.044 0.000 1.121 201 c CA -0.973 55.348 56.329 -0.012 0.000 1.306 201 c CB -0.096 42.381 42.510 -0.054 0.000 1.897 201 c HN 0.996 nan 8.230 nan 0.000 0.446 202 N N 2.538 121.266 118.700 0.046 0.000 2.738 202 N HA -0.102 4.638 4.740 0.000 0.000 0.249 202 N C 0.453 176.061 175.510 0.163 0.000 1.047 202 N CA 1.022 54.126 53.050 0.091 0.000 0.707 202 N CB -0.805 37.734 38.487 0.086 0.000 0.937 202 N HN 1.570 nan 8.380 nan 0.000 0.545 209 L N 2.603 123.784 121.223 -0.070 0.000 2.407 209 L HA 0.301 4.641 4.340 0.000 0.000 0.282 209 L C 0.742 177.614 176.870 0.003 0.000 1.110 209 L CA 0.548 55.326 54.840 -0.104 0.000 0.863 209 L CB 0.898 42.891 42.059 -0.110 0.000 1.207 209 L HN 0.809 nan 8.230 nan 0.000 0.454 210 Q N 3.487 123.287 119.800 0.001 0.000 2.324 210 Q HA 0.408 4.748 4.340 0.000 0.000 0.207 210 Q C 0.464 176.538 176.000 0.124 0.000 0.928 210 Q CA 0.833 56.624 55.803 -0.019 0.000 0.890 210 Q CB 0.563 29.239 28.738 -0.103 0.000 1.001 210 Q HN 0.828 nan 8.270 nan 0.000 0.517 211 G N -1.164 107.773 108.800 0.229 0.000 2.645 211 G HA2 0.557 4.518 3.960 0.000 0.000 0.292 211 G HA3 0.557 4.518 3.960 0.000 0.000 0.292 211 G C -1.935 173.133 174.900 0.281 0.000 1.415 211 G CA -0.815 44.517 45.100 0.386 0.000 0.785 211 G HN 0.072 nan 8.290 nan 0.000 0.483 212 L N 0.173 121.576 121.223 0.300 0.000 2.362 212 L HA 0.501 4.841 4.340 0.000 0.000 0.271 212 L C 0.087 177.098 176.870 0.236 0.000 1.002 212 L CA -1.218 53.760 54.840 0.229 0.000 0.818 212 L CB 2.380 44.517 42.059 0.130 0.000 1.298 212 L HN 0.286 nan 8.230 nan 0.000 0.420 213 V N 1.919 121.947 119.914 0.190 0.000 2.434 213 V HA -0.036 4.084 4.120 0.000 0.000 0.281 213 V C 0.835 176.903 176.094 -0.043 0.000 1.005 213 V CA 0.728 63.005 62.300 -0.039 0.000 1.089 213 V CB 0.691 32.540 31.823 0.043 0.000 0.978 213 V HN 0.969 nan 8.190 nan 0.000 0.474 214 S N 4.652 120.252 115.700 -0.165 0.000 2.583 214 S HA 0.453 4.923 4.470 0.000 0.000 0.203 214 S C 0.133 174.846 174.600 0.188 0.000 0.952 214 S CA 0.423 58.681 58.200 0.096 0.000 0.887 214 S CB 0.322 63.545 63.200 0.038 0.000 0.857 214 S HN 0.741 nan 8.310 nan 0.000 0.611 215 F N -1.513 118.340 119.950 -0.162 0.000 2.985 215 F HA 0.810 5.337 4.527 0.000 0.000 0.322 215 F C -0.399 175.306 175.800 -0.158 0.000 1.187 215 F CA -0.304 57.616 58.000 -0.134 0.000 0.910 215 F CB 0.988 39.915 39.000 -0.121 0.000 1.411 215 F HN 0.452 nan 8.300 nan 0.000 0.492 216 G N 0.678 109.615 108.800 0.229 0.000 2.368 216 G HA2 0.390 4.350 3.960 0.000 0.000 0.293 216 G HA3 0.390 4.350 3.960 0.000 0.000 0.293 216 G C -2.181 172.888 174.900 0.281 0.000 1.467 216 G CA -1.328 43.883 45.100 0.185 0.000 0.804 216 G HN 0.761 nan 8.290 nan 0.000 0.535 217 K N -0.477 120.087 120.400 0.273 0.000 2.336 217 K HA 0.536 4.856 4.320 0.000 0.000 0.262 217 K C 0.329 176.985 176.600 0.093 0.000 0.992 217 K CA 0.542 56.920 56.287 0.152 0.000 0.927 217 K CB 0.970 33.516 32.500 0.075 0.000 0.956 217 K HN 0.808 nan 8.250 nan 0.000 0.495 218 A N 2.490 125.348 122.820 0.065 0.000 2.374 218 A HA 0.523 4.843 4.320 0.000 0.000 0.317 218 A C -2.074 175.530 177.584 0.033 0.000 1.094 218 A CA -1.407 50.660 52.037 0.049 0.000 0.765 218 A CB 0.700 19.727 19.000 0.045 0.000 1.268 218 A HN 0.609 nan 8.150 nan 0.000 0.438 219 P HA 0.157 nan 4.420 nan 0.000 0.330 219 P C 1.045 178.367 177.300 0.038 0.000 1.434 219 P CA 0.831 63.951 63.100 0.033 0.000 0.873 219 P CB -0.296 31.420 31.700 0.027 0.000 2.146 220 G N -0.351 108.472 108.800 0.039 0.000 2.468 220 G HA2 -0.274 3.686 3.960 0.000 0.000 0.311 220 G HA3 -0.274 3.686 3.960 0.000 0.000 0.311 220 G C 0.176 175.095 174.900 0.031 0.000 0.942 220 G CA 0.565 45.687 45.100 0.036 0.000 0.893 220 G HN 0.606 nan 8.290 nan 0.000 0.513 221 Q N -0.988 118.830 119.800 0.030 0.000 2.293 221 Q HA 0.478 4.818 4.340 0.000 0.000 0.251 221 Q C 0.539 176.552 176.000 0.022 0.000 0.930 221 Q CA -0.861 54.955 55.803 0.022 0.000 0.893 221 Q CB 2.011 30.760 28.738 0.017 0.000 1.215 221 Q HN 0.112 nan 8.270 nan 0.000 0.425 222 V N 1.900 121.824 119.914 0.016 0.000 2.655 222 V HA 0.131 4.252 4.120 0.000 0.000 0.300 222 V C 1.312 177.413 176.094 0.012 0.000 1.044 222 V CA 1.625 63.934 62.300 0.016 0.000 1.095 222 V CB 0.513 32.343 31.823 0.011 0.000 0.952 222 V HN 1.143 nan 8.190 nan 0.000 0.485 223 G N 3.836 112.645 108.800 0.016 0.000 2.184 223 G HA2 -0.201 3.759 3.960 0.000 0.000 0.264 223 G HA3 -0.201 3.759 3.960 0.000 0.000 0.264 223 G C 0.017 174.921 174.900 0.007 0.000 0.975 223 G CA 0.083 45.189 45.100 0.009 0.000 0.642 223 G HN 1.036 nan 8.290 nan 0.000 0.536 224 V N 2.157 122.083 119.914 0.020 0.000 2.320 224 V HA 0.419 4.539 4.120 0.000 0.000 0.268 224 V C -1.529 174.617 176.094 0.086 0.000 1.021 224 V CA -1.404 60.912 62.300 0.026 0.000 0.813 224 V CB 1.501 33.329 31.823 0.007 0.000 1.054 224 V HN 0.234 nan 8.190 nan 0.000 0.444 225 P HA 0.271 nan 4.420 nan 0.000 0.272 225 P C 0.346 177.729 177.300 0.139 0.000 1.240 225 P CA 0.261 63.443 63.100 0.137 0.000 0.791 225 P CB 1.249 33.035 31.700 0.143 0.000 0.978 226 G N -0.248 108.577 108.800 0.041 0.000 2.477 226 G HA2 0.489 4.449 3.960 0.000 0.000 0.304 226 G HA3 0.489 4.449 3.960 0.000 0.000 0.304 226 G C -0.782 173.857 174.900 -0.435 0.000 1.175 226 G CA -0.562 44.434 45.100 -0.175 0.000 0.907 226 G HN 0.343 nan 8.290 nan 0.000 0.509 227 V N 0.470 119.869 119.914 -0.858 0.000 2.532 227 V HA 0.512 4.633 4.120 0.000 0.000 0.295 227 V C -0.975 174.474 176.094 -1.075 0.000 1.041 227 V CA -0.493 61.182 62.300 -1.043 0.000 0.926 227 V CB 0.931 31.716 31.823 -1.730 0.000 0.992 227 V HN 0.609 nan 8.190 nan 0.000 0.457 228 Y N 0.364 120.237 120.300 -0.712 0.000 2.512 228 Y HA 0.452 5.003 4.550 0.000 0.000 0.348 228 Y C 0.648 176.331 175.900 -0.362 0.000 0.990 228 Y CA -0.873 56.892 58.100 -0.558 0.000 1.033 228 Y CB 1.943 39.917 38.460 -0.810 0.000 1.259 228 Y HN 0.548 nan 8.280 nan 0.000 0.461 229 T N 1.743 116.347 114.554 0.085 0.000 2.853 229 T HA -0.014 4.337 4.350 0.000 0.000 0.298 229 T C 0.224 175.190 174.700 0.444 0.000 0.978 229 T CA -0.238 61.992 62.100 0.215 0.000 1.152 229 T CB -0.068 68.894 68.868 0.157 0.000 0.914 229 T HN 0.390 nan 8.240 nan 0.000 0.539 230 N N 3.430 122.432 118.700 0.504 0.000 2.895 230 N HA 0.124 4.865 4.740 0.000 0.000 0.277 230 N C 1.198 176.916 175.510 0.346 0.000 1.185 230 N CA -0.315 53.033 53.050 0.498 0.000 1.106 230 N CB -0.502 38.194 38.487 0.348 0.000 1.422 230 N HN 0.555 nan 8.380 nan 0.000 0.521 231 L N 0.588 122.020 121.223 0.349 0.000 2.129 231 L HA -0.270 4.070 4.340 0.000 0.000 0.212 231 L C 2.371 179.342 176.870 0.169 0.000 1.087 231 L CA 0.979 56.015 54.840 0.326 0.000 0.757 231 L CB -0.790 41.408 42.059 0.232 0.000 0.896 231 L HN 0.624 nan 8.230 nan 0.000 0.434 232 c N -1.368 117.245 118.600 0.022 0.000 2.443 232 c HA -0.042 4.528 4.570 0.000 0.000 0.290 232 c C 2.233 176.256 174.090 -0.111 0.000 1.476 232 c CA -0.093 56.205 56.329 -0.053 0.000 1.772 232 c CB -0.883 41.555 42.510 -0.120 0.000 1.714 232 c HN 0.340 nan 8.230 nan 0.000 0.562 233 K N 0.055 120.329 120.400 -0.211 0.000 2.361 233 K HA 0.206 4.527 4.320 0.000 0.000 0.194 233 K C 0.213 176.428 176.600 -0.642 0.000 1.032 233 K CA 0.543 56.528 56.287 -0.503 0.000 1.048 233 K CB -0.090 31.939 32.500 -0.785 0.000 0.842 233 K HN 0.652 nan 8.250 nan 0.000 0.526 234 F N 0.726 120.721 119.950 0.075 0.000 2.805 234 F HA 0.079 4.606 4.527 0.000 0.000 0.317 234 F C 1.779 177.701 175.800 0.204 0.000 1.146 234 F CA -0.265 57.831 58.000 0.161 0.000 1.265 234 F CB -0.139 38.960 39.000 0.165 0.000 0.992 234 F HN -0.113 nan 8.300 nan 0.000 0.511 235 T N -2.229 112.453 114.554 0.213 0.000 2.622 235 T HA -0.288 4.062 4.350 0.000 0.000 0.266 235 T C 1.856 176.646 174.700 0.150 0.000 1.047 235 T CA 1.840 64.031 62.100 0.152 0.000 1.159 235 T CB -0.463 68.448 68.868 0.070 0.000 0.863 235 T HN 0.429 nan 8.240 nan 0.000 0.422 236 E N -0.095 120.186 120.200 0.136 0.000 2.086 236 E HA -0.228 4.122 4.350 0.000 0.000 0.200 236 E C 1.948 178.650 176.600 0.170 0.000 1.012 236 E CA 1.616 58.088 56.400 0.120 0.000 0.812 236 E CB -0.443 29.322 29.700 0.107 0.000 0.743 236 E HN 0.741 nan 8.360 nan 0.000 0.453 237 W N 1.102 122.459 121.300 0.095 0.000 2.355 237 W HA -0.130 4.530 4.660 0.000 0.000 0.309 237 W C 1.921 178.445 176.519 0.009 0.000 1.206 237 W CA 1.840 59.232 57.345 0.079 0.000 1.284 237 W CB -0.288 29.295 29.460 0.205 0.000 1.145 237 W HN 0.067 nan 8.180 nan 0.000 0.502 238 I N 0.471 121.186 120.570 0.241 0.000 2.264 238 I HA -0.297 3.873 4.170 0.000 0.000 0.248 238 I C 2.235 178.162 176.117 -0.317 0.000 1.111 238 I CA 1.725 62.967 61.300 -0.098 0.000 1.382 238 I CB -0.655 37.404 38.000 0.097 0.000 1.060 238 I HN 0.033 nan 8.210 nan 0.000 0.418 239 E N 1.432 121.532 120.200 -0.167 0.000 2.008 239 E HA -0.218 4.132 4.350 0.000 0.000 0.191 239 E C 2.087 178.535 176.600 -0.254 0.000 0.986 239 E CA 1.295 57.587 56.400 -0.180 0.000 0.807 239 E CB -0.155 29.502 29.700 -0.071 0.000 0.766 239 E HN 0.181 nan 8.360 nan 0.000 0.450 240 K N -0.712 119.560 120.400 -0.213 0.000 2.228 240 K HA -0.175 4.145 4.320 0.000 0.000 0.205 240 K C 1.667 178.066 176.600 -0.335 0.000 1.045 240 K CA 1.785 57.944 56.287 -0.213 0.000 0.931 240 K CB -0.115 32.300 32.500 -0.142 0.000 0.727 240 K HN 0.131 nan 8.250 nan 0.000 0.458 241 T N -0.421 113.796 114.554 -0.562 0.000 2.837 241 T HA -0.034 4.316 4.350 0.000 0.000 0.248 241 T C 1.746 176.021 174.700 -0.708 0.000 1.033 241 T CA 0.953 62.638 62.100 -0.692 0.000 1.150 241 T CB -0.078 68.093 68.868 -1.162 0.000 0.865 241 T HN -0.041 nan 8.240 nan 0.000 0.425 242 V N 1.566 120.906 119.914 -0.957 0.000 2.332 242 V HA -0.196 3.924 4.120 0.000 0.000 0.248 242 V C 2.463 178.292 176.094 -0.443 0.000 1.055 242 V CA 1.803 63.347 62.300 -1.260 0.000 1.038 242 V CB -0.515 30.643 31.823 -1.108 0.000 0.651 242 V HN 0.341 nan 8.190 nan 0.000 0.450 243 Q N 0.093 119.721 119.800 -0.286 0.000 1.669 243 Q HA 0.245 4.585 4.340 0.000 0.000 0.410 243 Q C 1.278 177.254 176.000 -0.040 0.000 0.936 243 Q CA 1.258 57.004 55.803 -0.094 0.000 0.895 243 Q CB -0.822 27.870 28.738 -0.077 0.000 0.941 243 Q HN 0.580 nan 8.270 nan 0.000 0.409 244 A N 0.000 122.784 122.820 -0.060 0.000 2.254 244 A HA 0.000 4.320 4.320 0.000 0.000 0.244 244 A CA 0.000 52.018 52.037 -0.031 0.000 0.836 244 A CB 0.000 18.974 19.000 -0.043 0.000 0.831 244 A HN 0.000 nan 8.150 nan 0.000 0.486