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 2bdg_1_B 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 0.024 0.000 1.063 16 I CA 0.000 61.315 61.300 0.024 0.000 1.566 16 I CB 0.000 37.998 38.000 -0.003 0.000 1.214 17 I N 5.160 125.748 120.570 0.030 0.000 2.331 17 I HA 0.314 4.484 4.170 0.000 0.000 0.292 17 I C 1.043 177.174 176.117 0.023 0.000 0.998 17 I CA -0.055 61.261 61.300 0.027 0.000 1.267 17 I CB 0.430 38.449 38.000 0.032 0.000 1.386 17 I HN 0.715 nan 8.210 nan 0.000 0.476 18 N N 2.810 121.521 118.700 0.018 0.000 2.741 18 N HA -0.159 4.581 4.740 0.000 0.000 0.250 18 N C 0.629 176.146 175.510 0.010 0.000 1.115 18 N CA 0.650 53.709 53.050 0.014 0.000 0.724 18 N CB -0.617 37.880 38.487 0.017 0.000 1.090 18 N HN 0.909 nan 8.380 nan 0.000 0.558 19 G N 0.157 108.961 108.800 0.006 0.000 2.782 19 G HA2 0.653 4.614 3.960 0.000 0.000 0.201 19 G HA3 0.653 4.614 3.960 0.000 0.000 0.201 19 G C -0.284 174.612 174.900 -0.007 0.000 1.374 19 G CA 0.124 45.223 45.100 -0.002 0.000 1.039 19 G HN 0.367 nan 8.290 nan 0.000 0.576 20 E N -1.182 119.007 120.200 -0.017 0.000 2.447 20 E HA 0.257 4.608 4.350 0.000 0.000 0.279 20 E C -1.814 174.768 176.600 -0.029 0.000 1.053 20 E CA -0.831 55.559 56.400 -0.016 0.000 0.840 20 E CB 0.837 30.532 29.700 -0.009 0.000 1.409 20 E HN 0.181 nan 8.360 nan 0.000 0.461 21 D N 0.815 121.204 120.400 -0.017 0.000 2.450 21 D HA 0.133 4.773 4.640 0.000 0.000 0.247 21 D C -0.251 176.052 176.300 0.006 0.000 1.162 21 D CA 0.036 54.031 54.000 -0.008 0.000 0.879 21 D CB 0.313 41.136 40.800 0.040 0.000 1.163 21 D HN 0.387 nan 8.370 nan 0.000 0.472 22 c N 1.825 120.424 118.600 -0.000 0.000 2.656 22 c HA 0.215 4.785 4.570 0.000 0.000 0.391 22 c C 1.267 175.358 174.090 0.003 0.000 1.300 22 c CA -0.667 55.652 56.329 -0.017 0.000 2.302 22 c CB 0.614 43.081 42.510 -0.072 0.000 2.655 22 c HN 0.602 nan 8.230 nan 0.000 0.656 23 S N 2.522 118.179 115.700 -0.071 0.000 2.549 23 S HA 0.165 4.636 4.470 0.000 0.000 0.283 23 S C -2.397 172.044 174.600 -0.265 0.000 1.320 23 S CA -0.775 57.344 58.200 -0.135 0.000 1.058 23 S CB 0.120 63.261 63.200 -0.098 0.000 0.882 23 S HN 0.531 nan 8.310 nan 0.000 0.498 24 P HA 0.038 nan 4.420 nan 0.000 0.261 24 P C -0.204 176.789 177.300 -0.512 0.000 1.183 24 P CA 0.698 63.270 63.100 -0.879 0.000 0.761 24 P CB 0.038 31.208 31.700 -0.882 0.000 0.785 25 H N 0.343 119.304 119.070 -0.183 0.000 2.958 25 H HA -0.142 4.414 4.556 0.000 0.000 0.274 25 H C 1.046 176.242 175.328 -0.221 0.000 1.184 25 H CA 1.206 57.152 56.048 -0.171 0.000 1.143 25 H CB -2.131 27.552 29.762 -0.132 0.000 1.297 25 H HN 0.537 nan 8.280 nan 0.000 0.356 26 S N -0.526 115.068 115.700 -0.176 0.000 2.527 26 S HA 0.004 4.474 4.470 0.000 0.000 0.222 26 S C 0.955 175.327 174.600 -0.380 0.000 0.985 26 S CA 0.290 58.377 58.200 -0.188 0.000 0.921 26 S CB 0.467 63.592 63.200 -0.125 0.000 0.772 26 S HN 0.301 nan 8.310 nan 0.000 0.529 27 Q N 1.213 120.674 119.800 -0.565 0.000 2.943 27 Q HA 0.303 4.643 4.340 0.000 0.000 0.327 27 Q C -2.314 172.953 176.000 -1.221 0.000 0.937 27 Q CA -1.772 53.320 55.803 -1.184 0.000 0.914 27 Q CB 1.028 29.384 28.738 -0.636 0.000 1.339 27 Q HN 0.356 nan 8.270 nan 0.000 0.417 28 P HA -0.142 nan 4.420 nan 0.000 0.226 28 P C 0.499 177.652 177.300 -0.244 0.000 1.146 28 P CA 1.041 63.886 63.100 -0.427 0.000 0.773 28 P CB -0.107 31.461 31.700 -0.220 0.000 0.772 29 W N -0.544 120.779 121.300 0.039 0.000 3.139 29 W HA 0.372 5.032 4.660 0.000 0.000 0.260 29 W C 0.703 177.256 176.519 0.056 0.000 1.312 29 W CA -0.635 56.733 57.345 0.039 0.000 1.606 29 W CB -1.498 27.974 29.460 0.020 0.000 1.118 29 W HN -0.137 nan 8.180 nan 0.000 0.675 30 Q N 2.512 122.256 119.800 -0.094 0.000 2.311 30 Q HA 0.403 4.743 4.340 0.000 0.000 0.272 30 Q C -0.400 175.703 176.000 0.172 0.000 1.012 30 Q CA 0.458 56.303 55.803 0.070 0.000 0.891 30 Q CB 0.852 29.541 28.738 -0.081 0.000 1.201 30 Q HN 0.262 nan 8.270 nan 0.000 0.391 31 A N 3.149 126.092 122.820 0.206 0.000 2.342 31 A HA 0.839 5.159 4.320 0.000 0.000 0.323 31 A C -1.122 176.571 177.584 0.182 0.000 1.125 31 A CA -0.253 51.881 52.037 0.162 0.000 0.785 31 A CB 1.455 20.508 19.000 0.089 0.000 1.221 31 A HN 0.844 nan 8.150 nan 0.000 0.463 32 A N 1.640 124.493 122.820 0.054 0.000 2.305 32 A HA 0.689 5.009 4.320 0.000 0.000 0.322 32 A C -0.996 176.466 177.584 -0.203 0.000 1.187 32 A CA -0.365 51.574 52.037 -0.163 0.000 0.825 32 A CB 0.341 18.981 19.000 -0.600 0.000 1.164 32 A HN 0.733 nan 8.150 nan 0.000 0.498 33 L N 3.014 124.045 121.223 -0.319 0.000 2.276 33 L HA 0.489 4.829 4.340 0.000 0.000 0.286 33 L C -0.150 176.435 176.870 -0.476 0.000 1.024 33 L CA -0.237 54.364 54.840 -0.398 0.000 0.826 33 L CB 1.551 43.212 42.059 -0.665 0.000 1.211 33 L HN 0.556 nan 8.230 nan 0.000 0.422 34 V N 1.734 121.585 119.914 -0.106 0.000 2.448 34 V HA 0.657 4.778 4.120 0.000 0.000 0.295 34 V C -0.211 176.041 176.094 0.263 0.000 1.025 34 V CA -0.849 61.477 62.300 0.043 0.000 0.859 34 V CB 1.658 33.447 31.823 -0.057 0.000 0.988 34 V HN 0.777 nan 8.190 nan 0.000 0.431 35 M N 4.021 123.847 119.600 0.375 0.000 2.152 35 M HA 0.547 5.027 4.480 0.000 0.000 0.354 35 M C -0.042 176.300 176.300 0.071 0.000 1.173 35 M CA 0.296 55.707 55.300 0.185 0.000 1.110 35 M CB -0.096 32.500 32.600 -0.006 0.000 1.366 35 M HN 0.901 nan 8.290 nan 0.000 0.415 36 E N 3.982 124.204 120.200 0.038 0.000 2.452 36 E HA -0.315 4.036 4.350 0.000 0.000 0.155 36 E C -0.262 176.342 176.600 0.006 0.000 1.746 36 E CA 1.310 57.715 56.400 0.008 0.000 0.636 36 E CB -1.600 28.093 29.700 -0.011 0.000 1.069 36 E HN 1.110 nan 8.360 nan 0.000 0.335 37 N N -0.798 117.901 118.700 -0.002 0.000 2.863 37 N HA -0.291 4.450 4.740 0.000 0.000 0.245 37 N C 0.337 175.838 175.510 -0.015 0.000 1.001 37 N CA 1.341 54.381 53.050 -0.017 0.000 0.901 37 N CB -0.206 38.271 38.487 -0.017 0.000 1.124 37 N HN 0.650 nan 8.380 nan 0.000 0.582 41 F N 1.849 121.802 119.950 0.005 0.000 2.784 41 F HA 0.672 5.199 4.527 0.000 0.000 0.323 41 F C 0.238 176.077 175.800 0.065 0.000 1.085 41 F CA -0.489 57.534 58.000 0.038 0.000 1.196 41 F CB 0.259 39.279 39.000 0.033 0.000 1.053 41 F HN 0.332 nan 8.300 nan 0.000 0.578 42 c N -0.596 117.695 118.600 -0.514 0.000 3.295 42 c HA 0.696 5.266 4.570 0.000 0.000 0.341 42 c C -0.398 173.552 174.090 -0.233 0.000 1.418 42 c CA -0.601 55.560 56.329 -0.280 0.000 1.240 42 c CB 1.367 43.711 42.510 -0.277 0.000 1.562 42 c HN 0.368 nan 8.230 nan 0.000 0.457 43 S N -0.936 114.726 115.700 -0.063 0.000 2.751 43 S HA 0.971 5.441 4.470 0.000 0.000 0.310 43 S C -0.154 174.450 174.600 0.006 0.000 1.128 43 S CA 0.022 58.250 58.200 0.046 0.000 0.931 43 S CB 1.969 65.279 63.200 0.183 0.000 1.177 43 S HN 1.270 nan 8.310 nan 0.000 0.530 44 G N -0.393 108.443 108.800 0.060 0.000 2.687 44 G HA2 0.634 4.594 3.960 0.000 0.000 0.291 44 G HA3 0.634 4.594 3.960 0.000 0.000 0.291 44 G C -2.043 172.932 174.900 0.125 0.000 1.420 44 G CA -0.474 44.657 45.100 0.051 0.000 0.796 44 G HN 0.665 nan 8.290 nan 0.000 0.485 45 V N 0.417 120.410 119.914 0.133 0.000 2.577 45 V HA 0.422 4.542 4.120 0.000 0.000 0.303 45 V C -0.530 175.668 176.094 0.174 0.000 1.042 45 V CA -0.692 61.725 62.300 0.195 0.000 0.872 45 V CB 1.551 33.473 31.823 0.166 0.000 0.998 45 V HN 0.742 nan 8.190 nan 0.000 0.423 46 L N 6.087 127.440 121.223 0.217 0.000 2.433 46 L HA 0.295 4.635 4.340 0.000 0.000 0.275 46 L C 0.922 177.871 176.870 0.131 0.000 1.128 46 L CA 0.723 55.671 54.840 0.180 0.000 0.875 46 L CB 1.298 43.469 42.059 0.187 0.000 1.171 46 L HN 0.668 nan 8.230 nan 0.000 0.463 47 V N 1.217 121.186 119.914 0.092 0.000 3.635 47 V HA 0.426 4.547 4.120 0.000 0.000 0.266 47 V C 0.469 176.365 176.094 -0.331 0.000 1.316 47 V CA -0.035 62.216 62.300 -0.080 0.000 1.060 47 V CB -0.479 31.307 31.823 -0.061 0.000 0.820 47 V HN 0.777 nan 8.190 nan 0.000 0.447 48 H N -0.774 118.402 119.070 0.176 0.000 3.037 48 H HA 0.368 4.924 4.556 0.000 0.000 0.355 48 H C -2.566 172.858 175.328 0.161 0.000 1.263 48 H CA -1.253 54.905 56.048 0.183 0.000 1.129 48 H CB 1.954 31.888 29.762 0.286 0.000 1.861 48 H HN -0.204 nan 8.280 nan 0.000 0.546 49 P HA -0.167 nan 4.420 nan 0.000 0.220 49 P C 1.207 178.556 177.300 0.081 0.000 1.144 49 P CA 1.493 64.672 63.100 0.132 0.000 0.800 49 P CB 0.437 32.198 31.700 0.101 0.000 0.772 50 Q N -2.596 117.250 119.800 0.078 0.000 2.189 50 Q HA 0.051 4.392 4.340 0.000 0.000 0.223 50 Q C -0.654 175.183 176.000 -0.271 0.000 0.828 50 Q CA 0.055 55.774 55.803 -0.140 0.000 0.967 50 Q CB -0.108 28.465 28.738 -0.276 0.000 1.139 50 Q HN 0.241 nan 8.270 nan 0.000 0.497 51 W N 0.570 121.926 121.300 0.093 0.000 2.785 51 W HA 0.623 5.283 4.660 0.000 0.000 0.333 51 W C -0.976 175.586 176.519 0.071 0.000 1.062 51 W CA -0.819 56.575 57.345 0.080 0.000 1.233 51 W CB 2.100 31.628 29.460 0.114 0.000 1.413 51 W HN -0.283 nan 8.180 nan 0.000 0.489 52 V N 4.651 124.756 119.914 0.318 0.000 2.495 52 V HA 0.392 4.512 4.120 0.000 0.000 0.298 52 V C -0.724 175.468 176.094 0.164 0.000 1.031 52 V CA -0.990 61.418 62.300 0.180 0.000 0.871 52 V CB 1.500 33.367 31.823 0.073 0.000 0.988 52 V HN 0.337 nan 8.190 nan 0.000 0.432 53 L N 4.439 125.739 121.223 0.129 0.000 2.307 53 L HA 0.801 5.141 4.340 0.000 0.000 0.282 53 L C 0.124 177.028 176.870 0.057 0.000 1.051 53 L CA 1.041 55.941 54.840 0.100 0.000 0.804 53 L CB 1.615 43.732 42.059 0.096 0.000 1.197 53 L HN 0.807 nan 8.230 nan 0.000 0.431 54 S N 2.584 118.300 115.700 0.027 0.000 2.688 54 S HA 0.879 5.349 4.470 0.000 0.000 0.275 54 S C -1.173 173.393 174.600 -0.055 0.000 1.175 54 S CA -0.195 57.993 58.200 -0.020 0.000 0.818 54 S CB 1.084 64.246 63.200 -0.064 0.000 1.157 54 S HN 0.955 nan 8.310 nan 0.000 0.482 55 A N 0.950 123.695 122.820 -0.125 0.000 2.388 55 A HA 0.683 5.004 4.320 0.000 0.000 0.257 55 A C 1.338 178.776 177.584 -0.242 0.000 1.095 55 A CA 0.273 52.192 52.037 -0.197 0.000 0.791 55 A CB 0.024 18.800 19.000 -0.372 0.000 1.029 55 A HN 1.466 nan 8.150 nan 0.000 0.489 56 A N 1.234 123.871 122.820 -0.306 0.000 2.019 56 A HA -0.159 4.161 4.320 0.000 0.000 0.219 56 A C 1.721 179.042 177.584 -0.439 0.000 1.164 56 A CA 1.721 53.454 52.037 -0.506 0.000 0.644 56 A CB -0.971 17.377 19.000 -1.087 0.000 0.805 56 A HN 1.080 nan 8.150 nan 0.000 0.449 57 H N -2.276 116.636 119.070 -0.263 0.000 2.559 57 H HA 0.002 4.558 4.556 0.000 0.000 0.273 57 H C 1.132 176.539 175.328 0.132 0.000 1.000 57 H CA 1.147 57.205 56.048 0.016 0.000 1.195 57 H CB -0.618 29.236 29.762 0.153 0.000 1.368 57 H HN 0.404 nan 8.280 nan 0.000 0.592 58 c N 1.321 119.872 118.600 -0.081 0.000 2.673 58 c HA 0.133 4.704 4.570 0.000 0.000 0.274 58 c C 0.811 175.118 174.090 0.361 0.000 1.276 58 c CA -0.884 55.540 56.329 0.159 0.000 1.701 58 c CB -2.228 40.318 42.510 0.060 0.000 1.836 58 c HN 0.449 nan 8.230 nan 0.000 0.596 59 F N 3.146 123.185 119.950 0.148 0.000 2.623 59 F HA 0.216 4.744 4.527 0.000 0.000 0.383 59 F C 0.344 176.218 175.800 0.123 0.000 1.077 59 F CA 1.083 59.202 58.000 0.199 0.000 1.268 59 F CB 0.318 39.364 39.000 0.077 0.000 1.053 59 F HN 0.250 nan 8.300 nan 0.000 0.571 60 Q N 4.349 123.612 119.800 -0.895 0.000 2.416 60 Q HA 0.132 4.472 4.340 0.000 0.000 0.281 60 Q C 0.422 175.671 176.000 -1.251 0.000 1.067 60 Q CA -0.717 54.433 55.803 -1.088 0.000 0.809 60 Q CB 1.537 29.725 28.738 -0.917 0.000 1.418 60 Q HN 0.710 nan 8.270 nan 0.000 0.411 61 N N 0.292 118.499 118.700 -0.822 0.000 2.223 61 N HA -0.100 4.640 4.740 0.000 0.000 0.185 61 N C -0.054 175.220 175.510 -0.395 0.000 1.016 61 N CA 1.113 53.881 53.050 -0.470 0.000 0.863 61 N CB 0.480 38.805 38.487 -0.270 0.000 0.983 61 N HN 0.399 nan 8.380 nan 0.000 0.429 62 S N -2.185 113.180 115.700 -0.558 0.000 2.579 62 S HA 0.610 5.080 4.470 0.000 0.000 0.272 62 S C -1.980 172.283 174.600 -0.560 0.000 1.141 62 S CA -0.737 57.227 58.200 -0.393 0.000 0.843 62 S CB 0.468 63.559 63.200 -0.181 0.000 1.122 62 S HN 0.116 nan 8.310 nan 0.000 0.468 63 Y N -0.030 120.281 120.300 0.017 0.000 2.615 63 Y HA 0.579 5.129 4.550 0.000 0.000 0.341 63 Y C 0.047 175.967 175.900 0.033 0.000 1.089 63 Y CA -0.873 57.262 58.100 0.057 0.000 1.049 63 Y CB 2.119 40.627 38.460 0.081 0.000 1.296 63 Y HN 0.508 nan 8.280 nan 0.000 0.470 64 T N 3.794 118.482 114.554 0.224 0.000 2.815 64 T HA 0.525 4.875 4.350 0.000 0.000 0.289 64 T C -0.859 173.890 174.700 0.082 0.000 1.000 64 T CA -0.466 61.699 62.100 0.108 0.000 0.958 64 T CB 0.258 69.164 68.868 0.063 0.000 0.944 64 T HN 0.244 nan 8.240 nan 0.000 0.442 65 I N 3.150 123.747 120.570 0.045 0.000 2.336 65 I HA 0.454 4.625 4.170 0.000 0.000 0.292 65 I C 0.912 177.022 176.117 -0.012 0.000 0.991 65 I CA -0.667 60.634 61.300 0.001 0.000 1.227 65 I CB 1.181 39.178 38.000 -0.005 0.000 1.366 65 I HN 0.695 nan 8.210 nan 0.000 0.466 66 G N 7.178 115.956 108.800 -0.037 0.000 2.370 66 G HA2 0.661 4.621 3.960 0.000 0.000 0.317 66 G HA3 0.661 4.621 3.960 0.000 0.000 0.317 66 G C -0.540 174.371 174.900 0.018 0.000 1.162 66 G CA -0.289 44.791 45.100 -0.034 0.000 0.922 66 G HN 0.460 nan 8.290 nan 0.000 0.454 70 L N -0.410 120.961 121.223 0.247 0.000 2.431 70 L HA 0.714 5.054 4.340 0.000 0.000 0.260 70 L C 1.107 178.187 176.870 0.350 0.000 1.098 70 L CA -0.906 54.106 54.840 0.286 0.000 0.800 70 L CB 1.489 43.679 42.059 0.219 0.000 1.210 70 L HN 0.195 nan 8.230 nan 0.000 0.465 71 H N -0.693 118.493 119.070 0.194 0.000 1.985 71 H HA 0.147 4.704 4.556 0.000 0.000 0.159 71 H C 0.815 176.329 175.328 0.309 0.000 1.010 71 H CA 0.523 56.632 56.048 0.101 0.000 1.075 71 H CB 0.207 29.892 29.762 -0.128 0.000 0.963 71 H HN 0.647 nan 8.280 nan 0.000 0.330 72 S N 0.781 116.578 115.700 0.162 0.000 2.686 72 S HA 0.310 4.780 4.470 0.000 0.000 0.270 72 S C 0.022 174.643 174.600 0.034 0.000 1.194 72 S CA -0.716 57.538 58.200 0.090 0.000 0.990 72 S CB 0.569 63.804 63.200 0.058 0.000 1.029 72 S HN 0.293 nan 8.310 nan 0.000 0.560 73 L N 1.698 122.859 121.223 -0.105 0.000 2.397 73 L HA 0.497 4.837 4.340 0.000 0.000 0.263 73 L C 0.863 177.654 176.870 -0.131 0.000 1.136 73 L CA -0.226 54.469 54.840 -0.240 0.000 1.019 73 L CB -0.058 41.770 42.059 -0.384 0.000 1.352 73 L HN 0.961 nan 8.230 nan 0.000 0.420 74 A N 1.087 123.900 122.820 -0.012 0.000 1.917 74 A HA 0.011 4.331 4.320 0.000 0.000 0.200 74 A C 1.806 179.400 177.584 0.017 0.000 1.671 74 A CA 0.313 52.353 52.037 0.005 0.000 1.034 74 A CB 0.008 19.005 19.000 -0.005 0.000 1.057 74 A HN 0.625 nan 8.150 nan 0.000 0.507 75 D N 0.672 121.078 120.400 0.011 0.000 2.311 75 D HA -0.227 4.413 4.640 0.000 0.000 0.212 75 D C 1.335 177.650 176.300 0.024 0.000 0.972 75 D CA 1.271 55.279 54.000 0.014 0.000 0.887 75 D CB -0.462 40.343 40.800 0.008 0.000 0.915 75 D HN 0.626 nan 8.370 nan 0.000 0.497 76 Q N -0.227 119.593 119.800 0.033 0.000 2.435 76 Q HA 0.017 4.357 4.340 0.000 0.000 0.207 76 Q C 0.027 176.069 176.000 0.069 0.000 0.956 76 Q CA 0.561 56.392 55.803 0.047 0.000 0.917 76 Q CB 0.369 29.139 28.738 0.052 0.000 0.997 76 Q HN 0.277 nan 8.270 nan 0.000 0.497 77 E N 1.285 121.529 120.200 0.074 0.000 2.145 77 E HA 0.308 4.658 4.350 0.000 0.000 0.262 77 E C -2.499 174.128 176.600 0.045 0.000 0.883 77 E CA -2.275 54.183 56.400 0.097 0.000 0.748 77 E CB 1.502 31.295 29.700 0.155 0.000 1.140 77 E HN -0.019 nan 8.360 nan 0.000 0.417 78 P HA 0.150 nan 4.420 nan 0.000 0.271 78 P C 0.816 178.094 177.300 -0.036 0.000 1.216 78 P CA 0.417 63.512 63.100 -0.008 0.000 0.776 78 P CB 0.760 32.450 31.700 -0.016 0.000 0.881 79 G N 1.543 110.324 108.800 -0.031 0.000 2.176 79 G HA2 -0.245 3.716 3.960 0.000 0.000 0.253 79 G HA3 -0.245 3.716 3.960 0.000 0.000 0.253 79 G C 0.413 175.297 174.900 -0.027 0.000 0.979 79 G CA 0.300 45.373 45.100 -0.045 0.000 0.641 79 G HN 0.782 nan 8.290 nan 0.000 0.530 80 S N -0.129 115.570 115.700 -0.001 0.000 2.614 80 S HA 0.710 5.181 4.470 0.000 0.000 0.265 80 S C -0.244 174.364 174.600 0.013 0.000 1.303 80 S CA -0.101 58.113 58.200 0.023 0.000 1.000 80 S CB 1.950 65.179 63.200 0.048 0.000 0.935 80 S HN 0.425 nan 8.310 nan 0.000 0.551 81 Q N 1.110 120.919 119.800 0.016 0.000 2.271 81 Q HA 0.372 4.712 4.340 0.000 0.000 0.268 81 Q C -1.334 174.670 176.000 0.007 0.000 1.021 81 Q CA -0.450 55.358 55.803 0.009 0.000 0.802 81 Q CB 1.978 30.721 28.738 0.008 0.000 1.282 81 Q HN 0.692 nan 8.270 nan 0.000 0.431 82 M N 2.883 122.483 119.600 0.001 0.000 2.061 82 M HA 0.428 4.908 4.480 0.000 0.000 0.346 82 M C -0.417 175.884 176.300 0.002 0.000 1.112 82 M CA -0.713 54.585 55.300 -0.002 0.000 1.021 82 M CB 0.884 33.480 32.600 -0.007 0.000 1.530 82 M HN 0.201 nan 8.290 nan 0.000 0.437 83 V N 3.374 123.292 119.914 0.005 0.000 2.495 83 V HA 0.369 4.489 4.120 0.000 0.000 0.298 83 V C 0.394 176.499 176.094 0.018 0.000 1.031 83 V CA -1.012 61.291 62.300 0.005 0.000 0.871 83 V CB 1.943 33.765 31.823 -0.002 0.000 0.988 83 V HN 0.612 nan 8.190 nan 0.000 0.432 84 E N 2.816 123.027 120.200 0.017 0.000 2.383 84 E HA 0.574 4.924 4.350 0.000 0.000 0.264 84 E C -0.047 176.579 176.600 0.043 0.000 1.050 84 E CA 0.002 56.423 56.400 0.035 0.000 0.896 84 E CB 1.745 31.456 29.700 0.019 0.000 0.982 84 E HN 0.845 nan 8.360 nan 0.000 0.424 85 A N 1.754 124.633 122.820 0.099 0.000 2.375 85 A HA 0.419 4.739 4.320 0.000 0.000 0.295 85 A C 0.424 178.122 177.584 0.191 0.000 1.066 85 A CA -0.596 51.516 52.037 0.124 0.000 0.722 85 A CB 1.187 20.271 19.000 0.139 0.000 1.206 85 A HN 0.459 nan 8.150 nan 0.000 0.435 86 S N 1.842 117.611 115.700 0.114 0.000 2.468 86 S HA 0.180 4.650 4.470 0.000 0.000 0.226 86 S C 0.712 175.406 174.600 0.157 0.000 1.051 86 S CA 0.058 58.318 58.200 0.100 0.000 0.943 86 S CB -0.008 63.219 63.200 0.046 0.000 0.810 86 S HN 0.676 nan 8.310 nan 0.000 0.509 87 L N 3.432 124.745 121.223 0.150 0.000 2.292 87 L HA 0.500 4.840 4.340 0.000 0.000 0.284 87 L C -0.829 176.220 176.870 0.298 0.000 1.065 87 L CA -0.204 54.748 54.840 0.188 0.000 0.806 87 L CB 1.169 43.283 42.059 0.092 0.000 1.175 87 L HN 0.243 nan 8.230 nan 0.000 0.431 88 S N 3.826 119.756 115.700 0.383 0.000 2.547 88 S HA 0.646 5.116 4.470 0.000 0.000 0.281 88 S C -0.969 173.827 174.600 0.327 0.000 1.118 88 S CA -0.768 57.688 58.200 0.425 0.000 0.947 88 S CB 1.941 65.528 63.200 0.646 0.000 1.053 88 S HN 0.315 nan 8.310 nan 0.000 0.482 89 V N 3.114 123.207 119.914 0.299 0.000 2.326 89 V HA 0.509 4.629 4.120 0.000 0.000 0.281 89 V C 0.351 176.609 176.094 0.273 0.000 1.015 89 V CA -0.653 61.791 62.300 0.240 0.000 0.823 89 V CB 0.876 32.819 31.823 0.200 0.000 1.009 89 V HN 0.944 nan 8.190 nan 0.000 0.436 90 R N 2.425 122.995 120.500 0.118 0.000 2.490 90 R HA 0.277 4.617 4.340 0.000 0.000 0.278 90 R C 0.365 176.677 176.300 0.021 0.000 1.069 90 R CA -0.605 55.502 56.100 0.011 0.000 1.080 90 R CB 0.533 30.717 30.300 -0.193 0.000 1.030 90 R HN 0.833 nan 8.270 nan 0.000 0.491 91 H N 5.249 124.125 119.070 -0.323 0.000 2.964 91 H HA 0.006 4.562 4.556 0.000 0.000 0.328 91 H C -1.549 173.604 175.328 -0.292 0.000 1.030 91 H CA -1.023 54.589 56.048 -0.726 0.000 1.445 91 H CB 1.453 30.654 29.762 -0.936 0.000 1.449 91 H HN 0.511 nan 8.280 nan 0.000 0.581 92 P HA -0.147 nan 4.420 nan 0.000 0.219 92 P C 0.420 177.679 177.300 -0.068 0.000 1.146 92 P CA 1.150 64.110 63.100 -0.234 0.000 0.808 92 P CB 0.471 32.036 31.700 -0.225 0.000 0.779 93 E N -1.371 118.887 120.200 0.097 0.000 2.451 93 E HA 0.036 4.386 4.350 0.000 0.000 0.194 93 E C 0.285 176.943 176.600 0.096 0.000 1.027 93 E CA -0.888 55.595 56.400 0.139 0.000 0.914 93 E CB -0.905 28.904 29.700 0.182 0.000 1.054 93 E HN 0.336 nan 8.360 nan 0.000 0.461 94 Y N 2.538 122.833 120.300 -0.009 0.000 2.811 94 Y HA -0.173 4.377 4.550 0.000 0.000 0.334 94 Y C 1.151 177.001 175.900 -0.082 0.000 1.247 94 Y CA 0.680 58.734 58.100 -0.077 0.000 1.526 94 Y CB -0.028 38.386 38.460 -0.078 0.000 1.284 94 Y HN 0.255 nan 8.280 nan 0.000 0.586 95 N N 2.825 121.034 118.700 -0.819 0.000 2.828 95 N HA -0.290 4.450 4.740 0.000 0.000 0.248 95 N C -0.872 174.398 175.510 -0.400 0.000 1.044 95 N CA 0.851 53.435 53.050 -0.777 0.000 0.851 95 N CB -0.452 37.395 38.487 -1.066 0.000 1.136 95 N HN 0.723 nan 8.380 nan 0.000 0.572 96 R N 0.825 121.150 120.500 -0.290 0.000 2.352 96 R HA 0.347 4.687 4.340 0.000 0.000 0.304 96 R C -2.248 173.913 176.300 -0.231 0.000 1.104 96 R CA -1.196 54.784 56.100 -0.199 0.000 0.991 96 R CB 1.673 31.901 30.300 -0.121 0.000 1.140 96 R HN 0.155 nan 8.270 nan 0.000 0.540 97 P HA 0.027 nan 4.420 nan 0.000 0.279 97 P C -0.299 176.856 177.300 -0.242 0.000 1.282 97 P CA -0.772 62.213 63.100 -0.192 0.000 0.788 97 P CB 0.765 32.398 31.700 -0.112 0.000 1.139 98 L N 1.332 122.437 121.223 -0.197 0.000 2.706 98 L HA -0.147 4.193 4.340 0.000 0.000 0.282 98 L C 1.069 177.774 176.870 -0.275 0.000 1.219 98 L CA 0.948 55.649 54.840 -0.231 0.000 0.935 98 L CB -1.312 40.642 42.059 -0.176 0.000 1.204 98 L HN 0.443 nan 8.230 nan 0.000 0.491 99 L N 2.209 123.234 121.223 -0.331 0.000 5.198 99 L HA -0.297 4.043 4.340 0.000 0.000 0.414 99 L C 0.982 177.758 176.870 -0.157 0.000 0.922 99 L CA 0.716 55.363 54.840 -0.321 0.000 1.585 99 L CB -2.069 39.615 42.059 -0.625 0.000 1.671 99 L HN 0.891 nan 8.230 nan 0.000 0.621 100 A N 0.234 122.926 122.820 -0.213 0.000 2.327 100 A HA 0.505 4.825 4.320 0.000 0.000 0.255 100 A C 1.008 178.538 177.584 -0.089 0.000 1.099 100 A CA 0.811 52.730 52.037 -0.197 0.000 0.801 100 A CB -0.045 18.611 19.000 -0.572 0.000 1.062 100 A HN 0.541 nan 8.150 nan 0.000 0.496 101 N N -0.338 118.341 118.700 -0.035 0.000 2.714 101 N HA -0.167 4.573 4.740 0.000 0.000 0.252 101 N C -0.902 174.540 175.510 -0.113 0.000 1.014 101 N CA 1.001 53.973 53.050 -0.131 0.000 0.735 101 N CB -0.792 37.583 38.487 -0.186 0.000 0.924 101 N HN 0.691 nan 8.380 nan 0.000 0.540 102 D N 1.416 121.807 120.400 -0.016 0.000 2.608 102 D HA 0.273 4.913 4.640 0.000 0.000 0.224 102 D C -0.263 175.945 176.300 -0.153 0.000 1.123 102 D CA -0.091 53.935 54.000 0.043 0.000 1.030 102 D CB -0.141 40.782 40.800 0.204 0.000 1.093 102 D HN 0.499 nan 8.370 nan 0.000 0.497 103 L N -0.625 120.420 121.223 -0.297 0.000 2.469 103 L HA 0.745 5.086 4.340 0.000 0.000 0.256 103 L C -1.125 175.648 176.870 -0.161 0.000 1.006 103 L CA -1.202 53.491 54.840 -0.244 0.000 0.832 103 L CB 1.994 43.850 42.059 -0.337 0.000 1.421 103 L HN 0.074 nan 8.230 nan 0.000 0.410 104 M N 1.392 120.992 119.600 0.000 0.000 2.534 104 M HA 0.598 5.078 4.480 0.000 0.000 0.280 104 M C -2.365 174.047 176.300 0.187 0.000 1.217 104 M CA -0.652 54.728 55.300 0.133 0.000 0.893 104 M CB 2.369 35.010 32.600 0.069 0.000 1.730 104 M HN 0.630 nan 8.290 nan 0.000 0.483 105 L N 3.499 124.870 121.223 0.247 0.000 2.287 105 L HA 0.583 4.923 4.340 0.000 0.000 0.287 105 L C -0.898 176.199 176.870 0.379 0.000 1.022 105 L CA -0.882 54.096 54.840 0.228 0.000 0.814 105 L CB 1.681 43.702 42.059 -0.063 0.000 1.217 105 L HN 0.602 nan 8.230 nan 0.000 0.420 106 I N 3.835 124.597 120.570 0.320 0.000 2.336 106 I HA 0.272 4.442 4.170 0.000 0.000 0.292 106 I C 0.150 176.386 176.117 0.197 0.000 0.991 106 I CA -0.428 60.981 61.300 0.183 0.000 1.227 106 I CB 1.472 39.389 38.000 -0.137 0.000 1.366 106 I HN 0.552 nan 8.210 nan 0.000 0.466 107 K N 6.908 127.279 120.400 -0.048 0.000 2.234 107 K HA 0.496 4.816 4.320 0.000 0.000 0.277 107 K C -0.583 175.833 176.600 -0.307 0.000 1.038 107 K CA -0.606 55.327 56.287 -0.589 0.000 0.888 107 K CB 0.956 32.812 32.500 -1.073 0.000 1.091 107 K HN 0.485 nan 8.250 nan 0.000 0.467 108 L N 3.573 124.628 121.223 -0.280 0.000 2.461 108 L HA 0.003 4.343 4.340 0.000 0.000 0.272 108 L C 0.976 177.755 176.870 -0.153 0.000 1.197 108 L CA -0.373 54.380 54.840 -0.145 0.000 0.836 108 L CB 0.448 42.445 42.059 -0.102 0.000 1.105 108 L HN 0.718 nan 8.230 nan 0.000 0.477 109 D N 0.811 121.162 120.400 -0.082 0.000 2.264 109 D HA -0.045 4.595 4.640 0.000 0.000 0.208 109 D C 0.037 176.292 176.300 -0.075 0.000 0.966 109 D CA 1.262 55.219 54.000 -0.072 0.000 0.864 109 D CB 0.260 41.039 40.800 -0.034 0.000 0.933 109 D HN 0.520 nan 8.370 nan 0.000 0.499 110 E N -0.902 119.256 120.200 -0.069 0.000 2.292 110 E HA 0.366 4.717 4.350 0.000 0.000 0.272 110 E C -0.891 175.673 176.600 -0.059 0.000 0.881 110 E CA -0.449 55.917 56.400 -0.056 0.000 0.754 110 E CB 2.148 31.828 29.700 -0.034 0.000 1.201 110 E HN -0.266 nan 8.360 nan 0.000 0.425 111 S N 0.770 116.437 115.700 -0.055 0.000 2.579 111 S HA 0.252 4.722 4.470 0.000 0.000 0.275 111 S C -0.356 174.236 174.600 -0.014 0.000 1.345 111 S CA -0.611 57.566 58.200 -0.038 0.000 1.031 111 S CB 0.922 64.107 63.200 -0.025 0.000 0.892 111 S HN 0.353 nan 8.310 nan 0.000 0.529 112 V N 2.410 122.326 119.914 0.003 0.000 2.713 112 V HA 0.641 4.761 4.120 0.000 0.000 0.307 112 V C 0.085 176.190 176.094 0.019 0.000 1.052 112 V CA -0.599 61.708 62.300 0.011 0.000 0.967 112 V CB 2.032 33.867 31.823 0.020 0.000 1.019 112 V HN 0.841 nan 8.190 nan 0.000 0.459 113 S N 4.308 120.016 115.700 0.014 0.000 2.489 113 S HA 0.377 4.847 4.470 0.000 0.000 0.277 113 S C -0.061 174.550 174.600 0.018 0.000 1.230 113 S CA -0.509 57.700 58.200 0.015 0.000 1.053 113 S CB 0.291 63.495 63.200 0.007 0.000 0.955 113 S HN 0.857 nan 8.310 nan 0.000 0.488 114 E N 2.553 122.769 120.200 0.026 0.000 2.383 114 E HA 0.377 4.727 4.350 0.000 0.000 0.264 114 E C 0.244 176.852 176.600 0.013 0.000 1.050 114 E CA -0.211 56.206 56.400 0.029 0.000 0.896 114 E CB 0.931 30.656 29.700 0.043 0.000 0.982 114 E HN 0.770 nan 8.360 nan 0.000 0.424 115 S N 0.936 116.639 115.700 0.004 0.000 2.880 115 S HA 0.209 4.679 4.470 0.000 0.000 0.308 115 S C 0.135 174.720 174.600 -0.025 0.000 1.195 115 S CA -0.788 57.402 58.200 -0.016 0.000 0.866 115 S CB 0.840 64.019 63.200 -0.035 0.000 1.254 115 S HN 0.364 nan 8.310 nan 0.000 0.571 116 D N 1.491 121.861 120.400 -0.049 0.000 2.219 116 D HA 0.041 4.681 4.640 0.000 0.000 0.205 116 D C 1.798 178.044 176.300 -0.088 0.000 0.970 116 D CA 2.013 55.978 54.000 -0.058 0.000 0.851 116 D CB -0.325 40.432 40.800 -0.072 0.000 0.943 116 D HN 0.771 nan 8.370 nan 0.000 0.488 117 T N -2.398 112.078 114.554 -0.129 0.000 3.023 117 T HA 0.251 4.601 4.350 0.000 0.000 0.253 117 T C 0.540 175.203 174.700 -0.062 0.000 1.038 117 T CA -0.254 61.749 62.100 -0.162 0.000 0.962 117 T CB 0.371 69.005 68.868 -0.390 0.000 1.018 117 T HN -0.161 nan 8.240 nan 0.000 0.521 118 I N 1.784 122.336 120.570 -0.030 0.000 2.476 118 I HA 0.512 4.682 4.170 0.000 0.000 0.281 118 I C -0.482 175.663 176.117 0.046 0.000 1.040 118 I CA -0.715 60.593 61.300 0.014 0.000 1.094 118 I CB 1.691 39.703 38.000 0.019 0.000 1.219 118 I HN 0.023 nan 8.210 nan 0.000 0.450 119 R N 3.260 123.814 120.500 0.091 0.000 2.651 119 R HA 0.648 4.988 4.340 0.000 0.000 0.278 119 R C -0.740 175.696 176.300 0.227 0.000 1.010 119 R CA -0.887 55.297 56.100 0.141 0.000 0.896 119 R CB 2.456 32.847 30.300 0.152 0.000 1.211 119 R HN 0.448 nan 8.270 nan 0.000 0.456 120 S N 1.413 117.207 115.700 0.158 0.000 2.593 120 S HA 0.331 4.801 4.470 0.000 0.000 0.269 120 S C -0.130 174.526 174.600 0.092 0.000 1.334 120 S CA -0.312 57.960 58.200 0.119 0.000 1.015 120 S CB 0.617 63.831 63.200 0.024 0.000 0.912 120 S HN 0.417 nan 8.310 nan 0.000 0.541 121 I N 1.285 121.835 120.570 -0.034 0.000 2.689 121 I HA 0.422 4.592 4.170 0.000 0.000 0.299 121 I C -0.187 175.807 176.117 -0.206 0.000 1.059 121 I CA -0.346 60.811 61.300 -0.237 0.000 1.055 121 I CB 1.968 39.537 38.000 -0.718 0.000 1.243 121 I HN 0.675 nan 8.210 nan 0.000 0.425 122 S N 7.119 122.713 115.700 -0.177 0.000 2.584 122 S HA 0.561 5.032 4.470 0.000 0.000 0.273 122 S C -0.082 174.532 174.600 0.023 0.000 1.311 122 S CA -0.757 57.414 58.200 -0.048 0.000 1.034 122 S CB 0.676 63.911 63.200 0.059 0.000 0.939 122 S HN 0.448 nan 8.310 nan 0.000 0.513 123 I N 2.022 122.609 120.570 0.029 0.000 2.472 123 I HA 0.311 4.481 4.170 0.000 0.000 0.290 123 I C 1.146 177.280 176.117 0.029 0.000 1.016 123 I CA -0.620 60.699 61.300 0.031 0.000 1.348 123 I CB 0.381 38.396 38.000 0.025 0.000 1.417 123 I HN 0.957 nan 8.210 nan 0.000 0.521 124 A N 5.546 128.356 122.820 -0.018 0.000 2.565 124 A HA 0.290 4.611 4.320 0.000 0.000 0.237 124 A C 0.721 178.183 177.584 -0.204 0.000 1.053 124 A CA 0.095 52.010 52.037 -0.205 0.000 0.755 124 A CB -0.151 18.749 19.000 -0.166 0.000 0.980 124 A HN 0.869 nan 8.150 nan 0.000 0.506 128 c N 2.225 120.725 118.600 -0.167 0.000 2.649 128 c HA 0.468 5.038 4.570 0.000 0.000 0.377 128 c C -1.933 172.010 174.090 -0.247 0.000 1.321 128 c CA -0.473 55.733 56.329 -0.205 0.000 2.368 128 c CB -0.492 41.923 42.510 -0.158 0.000 2.597 128 c HN 0.678 nan 8.230 nan 0.000 0.678 129 P HA 0.133 nan 4.420 nan 0.000 0.264 129 P C -0.191 176.999 177.300 -0.183 0.000 1.183 129 P CA 0.681 63.556 63.100 -0.375 0.000 0.763 129 P CB 0.292 31.571 31.700 -0.701 0.000 0.807 133 G N 1.338 110.147 108.800 0.015 0.000 2.225 133 G HA2 -0.230 3.730 3.960 0.000 0.000 0.254 133 G HA3 -0.230 3.730 3.960 0.000 0.000 0.254 133 G C 0.332 175.237 174.900 0.008 0.000 0.988 133 G CA 0.539 45.645 45.100 0.011 0.000 0.625 133 G HN 1.619 nan 8.290 nan 0.000 0.527 134 N N 1.122 119.824 118.700 0.003 0.000 2.447 134 N HA 0.373 5.114 4.740 0.000 0.000 0.263 134 N C 0.211 175.724 175.510 0.005 0.000 1.226 134 N CA 0.929 53.978 53.050 -0.001 0.000 0.906 134 N CB 0.990 39.468 38.487 -0.014 0.000 1.060 134 N HN 0.259 nan 8.380 nan 0.000 0.468 135 S N 3.197 118.900 115.700 0.005 0.000 2.448 135 S HA 0.376 4.846 4.470 0.000 0.000 0.279 135 S C -0.220 174.383 174.600 0.005 0.000 1.195 135 S CA -0.632 57.572 58.200 0.006 0.000 1.051 135 S CB -0.616 62.589 63.200 0.008 0.000 0.948 135 S HN 0.557 nan 8.310 nan 0.000 0.493 136 c N 4.465 123.064 118.600 -0.002 0.000 2.710 136 c HA 0.779 5.349 4.570 0.000 0.000 0.367 136 c C -0.343 173.745 174.090 -0.004 0.000 1.315 136 c CA -0.998 55.328 56.329 -0.005 0.000 1.764 136 c CB 1.073 43.571 42.510 -0.019 0.000 2.182 136 c HN 0.795 nan 8.230 nan 0.000 0.491 137 L N 1.142 122.370 121.223 0.009 0.000 2.365 137 L HA 0.859 5.199 4.340 0.000 0.000 0.273 137 L C -0.890 176.000 176.870 0.032 0.000 1.000 137 L CA -0.156 54.699 54.840 0.025 0.000 0.819 137 L CB 1.551 43.642 42.059 0.053 0.000 1.284 137 L HN 0.537 nan 8.230 nan 0.000 0.418 138 V N 3.481 123.415 119.914 0.032 0.000 2.604 138 V HA 0.845 4.965 4.120 0.000 0.000 0.305 138 V C -0.312 175.807 176.094 0.041 0.000 1.043 138 V CA -0.285 62.053 62.300 0.063 0.000 0.888 138 V CB 1.853 33.737 31.823 0.102 0.000 0.995 138 V HN 0.960 nan 8.190 nan 0.000 0.429 139 S N 2.087 117.807 115.700 0.032 0.000 2.570 139 S HA 1.029 5.499 4.470 0.000 0.000 0.286 139 S C -0.292 174.243 174.600 -0.109 0.000 1.099 139 S CA -0.224 57.934 58.200 -0.070 0.000 0.913 139 S CB 2.332 65.465 63.200 -0.112 0.000 1.085 139 S HN 1.640 nan 8.310 nan 0.000 0.480 140 G N -0.151 108.506 108.800 -0.239 0.000 2.328 140 G HA2 0.409 4.369 3.960 0.000 0.000 0.295 140 G HA3 0.409 4.369 3.960 0.000 0.000 0.295 140 G C -1.279 173.488 174.900 -0.222 0.000 1.413 140 G CA -0.799 44.190 45.100 -0.185 0.000 0.817 140 G HN 0.646 nan 8.290 nan 0.000 0.546 141 W N 1.023 122.308 121.300 -0.025 0.000 3.123 141 W HA 0.362 5.022 4.660 0.000 0.000 0.383 141 W C 1.112 177.621 176.519 -0.016 0.000 1.102 141 W CA -0.055 57.268 57.345 -0.036 0.000 1.865 141 W CB 0.927 30.355 29.460 -0.052 0.000 1.111 141 W HN 0.811 nan 8.180 nan 0.000 0.621 142 G N 0.892 109.801 108.800 0.181 0.000 2.570 142 G HA2 0.249 4.209 3.960 0.000 0.000 0.276 142 G HA3 0.249 4.209 3.960 0.000 0.000 0.276 142 G C -0.395 174.560 174.900 0.093 0.000 1.346 142 G CA -0.615 44.561 45.100 0.127 0.000 1.034 142 G HN -0.153 nan 8.290 nan 0.000 0.512 143 L N -0.521 120.747 121.223 0.077 0.000 2.573 143 L HA 0.086 4.426 4.340 0.000 0.000 0.290 143 L C 0.736 177.634 176.870 0.047 0.000 1.247 143 L CA 0.615 55.490 54.840 0.059 0.000 0.876 143 L CB 0.145 42.236 42.059 0.054 0.000 1.123 143 L HN 0.241 nan 8.230 nan 0.000 0.505 144 L N 2.747 123.994 121.223 0.039 0.000 2.400 144 L HA 0.414 4.754 4.340 0.000 0.000 0.264 144 L C 1.523 178.410 176.870 0.028 0.000 1.061 144 L CA -0.357 54.501 54.840 0.030 0.000 0.799 144 L CB 0.809 42.884 42.059 0.026 0.000 1.240 144 L HN 0.779 nan 8.230 nan 0.000 0.461 145 A N 1.155 123.989 122.820 0.023 0.000 1.948 145 A HA -0.232 4.089 4.320 0.000 0.000 0.220 145 A C 1.619 179.216 177.584 0.021 0.000 1.177 145 A CA 2.262 54.312 52.037 0.022 0.000 0.636 145 A CB -1.027 17.984 19.000 0.019 0.000 0.815 145 A HN 0.962 nan 8.150 nan 0.000 0.449 146 N N -0.970 117.742 118.700 0.020 0.000 2.521 146 N HA 0.349 5.089 4.740 0.000 0.000 0.188 146 N C 0.864 176.387 175.510 0.021 0.000 1.146 146 N CA 1.043 54.105 53.050 0.019 0.000 0.893 146 N CB -0.361 38.136 38.487 0.017 0.000 0.975 146 N HN 0.989 nan 8.380 nan 0.000 0.451 151 M N 2.482 122.107 119.600 0.042 0.000 2.363 151 M HA 0.426 4.906 4.480 0.000 0.000 0.343 151 M C -2.028 174.306 176.300 0.058 0.000 1.165 151 M CA -2.171 53.163 55.300 0.057 0.000 1.046 151 M CB 0.832 33.466 32.600 0.057 0.000 1.648 151 M HN 0.348 nan 8.290 nan 0.000 0.452 152 P HA 0.284 nan 4.420 nan 0.000 0.278 152 P C 0.320 177.675 177.300 0.093 0.000 1.258 152 P CA -0.126 63.015 63.100 0.068 0.000 0.811 152 P CB 0.602 32.334 31.700 0.055 0.000 1.063 153 T N -2.754 111.836 114.554 0.061 0.000 3.060 153 T HA 0.244 4.594 4.350 0.000 0.000 0.249 153 T C 0.613 175.355 174.700 0.070 0.000 1.079 153 T CA 0.086 62.218 62.100 0.054 0.000 1.013 153 T CB -0.127 68.755 68.868 0.025 0.000 0.975 153 T HN 0.185 nan 8.240 nan 0.000 0.518 154 V N 0.879 120.820 119.914 0.045 0.000 3.114 154 V HA 0.390 4.510 4.120 0.000 0.000 0.308 154 V C -0.459 175.483 176.094 -0.254 0.000 1.168 154 V CA -1.431 60.791 62.300 -0.131 0.000 1.015 154 V CB 2.523 34.123 31.823 -0.372 0.000 1.050 154 V HN 0.367 nan 8.190 nan 0.000 0.433 155 L N 3.485 124.337 121.223 -0.619 0.000 2.601 155 L HA 0.109 4.449 4.340 0.000 0.000 0.277 155 L C -0.171 176.398 176.870 -0.502 0.000 1.219 155 L CA 0.397 54.640 54.840 -0.995 0.000 0.915 155 L CB 0.583 42.103 42.059 -0.898 0.000 1.160 155 L HN 0.683 nan 8.230 nan 0.000 0.494 156 Q N 3.517 123.066 119.800 -0.419 0.000 2.235 156 Q HA 0.386 4.726 4.340 0.000 0.000 0.256 156 Q C -0.893 175.003 176.000 -0.173 0.000 0.951 156 Q CA -0.373 55.306 55.803 -0.207 0.000 0.890 156 Q CB 2.357 31.021 28.738 -0.124 0.000 1.279 156 Q HN 0.620 nan 8.270 nan 0.000 0.444 157 c N 1.084 119.625 118.600 -0.098 0.000 2.563 157 c HA 0.828 5.398 4.570 0.000 0.000 0.314 157 c C -0.350 173.724 174.090 -0.026 0.000 1.199 157 c CA -0.609 55.684 56.329 -0.061 0.000 1.564 157 c CB 1.883 44.363 42.510 -0.051 0.000 2.173 157 c HN 0.639 nan 8.230 nan 0.000 0.485 158 V N 3.510 123.420 119.914 -0.006 0.000 3.120 158 V HA 0.513 4.633 4.120 0.000 0.000 0.303 158 V C -1.204 174.898 176.094 0.013 0.000 1.238 158 V CA -0.468 61.835 62.300 0.006 0.000 1.008 158 V CB 2.590 34.422 31.823 0.014 0.000 1.064 158 V HN 1.008 nan 8.190 nan 0.000 0.434 159 N N 2.107 120.814 118.700 0.012 0.000 2.430 159 N HA 0.776 5.517 4.740 0.000 0.000 0.292 159 N C -1.065 174.452 175.510 0.012 0.000 1.051 159 N CA -0.389 52.668 53.050 0.011 0.000 0.917 159 N CB 2.004 40.498 38.487 0.010 0.000 1.164 159 N HN 0.679 nan 8.380 nan 0.000 0.484 160 V N -1.371 118.545 119.914 0.003 0.000 2.971 160 V HA 0.695 4.815 4.120 0.000 0.000 0.309 160 V C -0.520 175.573 176.094 -0.001 0.000 1.130 160 V CA -0.869 61.435 62.300 0.007 0.000 0.964 160 V CB 1.892 33.719 31.823 0.008 0.000 1.029 160 V HN 0.530 nan 8.190 nan 0.000 0.427 161 S N 1.625 117.335 115.700 0.015 0.000 2.509 161 S HA 0.692 5.162 4.470 0.000 0.000 0.297 161 S C -0.088 174.536 174.600 0.041 0.000 1.118 161 S CA -0.623 57.590 58.200 0.021 0.000 1.074 161 S CB 1.711 64.924 63.200 0.022 0.000 1.038 161 S HN 0.842 nan 8.310 nan 0.000 0.498 162 V N 2.924 122.870 119.914 0.054 0.000 2.763 162 V HA 0.111 4.231 4.120 0.000 0.000 0.306 162 V C 0.197 176.348 176.094 0.096 0.000 1.059 162 V CA -0.104 62.261 62.300 0.108 0.000 1.138 162 V CB 0.611 32.484 31.823 0.085 0.000 0.940 162 V HN 0.641 nan 8.190 nan 0.000 0.489 163 V N 4.489 124.484 119.914 0.135 0.000 2.547 163 V HA 0.365 4.485 4.120 0.000 0.000 0.299 163 V C 0.499 176.655 176.094 0.103 0.000 1.040 163 V CA -0.451 61.911 62.300 0.105 0.000 0.913 163 V CB 2.120 34.011 31.823 0.114 0.000 0.992 163 V HN 1.103 nan 8.190 nan 0.000 0.449 164 S N 2.466 118.201 115.700 0.058 0.000 2.566 164 S HA -0.009 4.461 4.470 0.000 0.000 0.280 164 S C 1.090 175.710 174.600 0.034 0.000 1.343 164 S CA 0.511 58.733 58.200 0.036 0.000 1.036 164 S CB 0.517 63.722 63.200 0.010 0.000 0.866 164 S HN 0.902 nan 8.310 nan 0.000 0.526 165 E N 1.097 121.309 120.200 0.020 0.000 2.110 165 E HA -0.245 4.106 4.350 0.000 0.000 0.193 165 E C 1.903 178.413 176.600 -0.149 0.000 0.988 165 E CA 1.426 57.813 56.400 -0.023 0.000 0.804 165 E CB -0.223 29.483 29.700 0.010 0.000 0.745 165 E HN 0.925 nan 8.360 nan 0.000 0.458 166 E N -0.129 120.014 120.200 -0.094 0.000 2.058 166 E HA -0.197 4.153 4.350 0.000 0.000 0.194 166 E C 2.065 178.601 176.600 -0.106 0.000 0.997 166 E CA 1.671 58.007 56.400 -0.106 0.000 0.801 166 E CB 0.077 29.742 29.700 -0.058 0.000 0.746 166 E HN 0.175 nan 8.360 nan 0.000 0.450 167 V N 0.526 120.405 119.914 -0.058 0.000 2.307 167 V HA -0.286 3.834 4.120 0.000 0.000 0.245 167 V C 2.610 178.691 176.094 -0.023 0.000 1.045 167 V CA 1.588 63.870 62.300 -0.031 0.000 1.024 167 V CB -0.462 31.362 31.823 0.001 0.000 0.651 167 V HN 0.612 nan 8.190 nan 0.000 0.449 168 c N 0.953 119.547 118.600 -0.011 0.000 2.413 168 c HA -0.177 4.393 4.570 0.000 0.000 0.276 168 c C 3.410 177.481 174.090 -0.032 0.000 1.236 168 c CA 1.798 58.173 56.329 0.076 0.000 1.735 168 c CB -1.041 41.559 42.510 0.150 0.000 2.031 168 c HN 0.775 nan 8.230 nan 0.000 0.474 169 S N 0.476 115.883 115.700 -0.489 0.000 2.382 169 S HA -0.144 4.327 4.470 0.000 0.000 0.228 169 S C 1.806 176.337 174.600 -0.115 0.000 1.027 169 S CA 1.307 59.133 58.200 -0.623 0.000 0.991 169 S CB -0.418 62.252 63.200 -0.884 0.000 0.823 169 S HN 0.665 nan 8.310 nan 0.000 0.469 170 K N 1.460 121.806 120.400 -0.091 0.000 2.062 170 K HA 0.210 4.531 4.320 0.000 0.000 0.205 170 K C 2.205 178.799 176.600 -0.011 0.000 1.051 170 K CA 0.741 57.008 56.287 -0.033 0.000 0.941 170 K CB -0.809 31.667 32.500 -0.041 0.000 0.719 170 K HN 0.410 nan 8.250 nan 0.000 0.440 171 L N -0.424 120.790 121.223 -0.014 0.000 2.046 171 L HA -0.171 4.169 4.340 0.000 0.000 0.208 171 L C 1.781 178.540 176.870 -0.185 0.000 1.077 171 L CA 1.429 56.205 54.840 -0.107 0.000 0.747 171 L CB -0.268 41.713 42.059 -0.131 0.000 0.896 171 L HN 0.119 nan 8.230 nan 0.000 0.432 172 Y N -1.224 119.140 120.300 0.107 0.000 2.458 172 Y HA 0.084 4.634 4.550 0.000 0.000 0.256 172 Y C 0.651 176.657 175.900 0.176 0.000 1.159 172 Y CA -1.202 57.002 58.100 0.173 0.000 1.261 172 Y CB -0.060 38.558 38.460 0.262 0.000 1.119 172 Y HN 0.123 nan 8.280 nan 0.000 0.524 173 D N 2.114 122.658 120.400 0.240 0.000 2.583 173 D HA -0.071 4.570 4.640 0.000 0.000 0.232 173 D C -1.487 174.897 176.300 0.140 0.000 1.128 173 D CA -0.552 53.557 54.000 0.182 0.000 0.859 173 D CB 0.881 41.742 40.800 0.102 0.000 1.169 173 D HN 0.098 nan 8.370 nan 0.000 0.481 174 P HA 0.068 nan 4.420 nan 0.000 0.257 174 P C 0.953 178.350 177.300 0.161 0.000 1.281 174 P CA 0.176 63.356 63.100 0.133 0.000 0.826 174 P CB 0.245 31.994 31.700 0.083 0.000 1.237 175 L N -1.585 119.764 121.223 0.211 0.000 2.240 175 L HA 0.042 4.382 4.340 0.000 0.000 0.211 175 L C 1.386 178.410 176.870 0.257 0.000 1.106 175 L CA 0.041 54.999 54.840 0.197 0.000 0.793 175 L CB -0.787 41.406 42.059 0.223 0.000 0.927 175 L HN -0.028 nan 8.230 nan 0.000 0.446 176 Y N 1.250 121.693 120.300 0.238 0.000 2.717 176 Y HA 0.021 4.571 4.550 0.000 0.000 0.330 176 Y C 0.055 176.083 175.900 0.213 0.000 1.217 176 Y CA -0.000 58.231 58.100 0.220 0.000 1.506 176 Y CB 0.100 38.678 38.460 0.197 0.000 1.268 176 Y HN 0.054 nan 8.280 nan 0.000 0.561 177 H N 6.385 125.039 119.070 -0.693 0.000 2.851 177 H HA 0.354 4.911 4.556 0.000 0.000 0.372 177 H C -2.338 172.550 175.328 -0.732 0.000 1.158 177 H CA -2.438 53.337 56.048 -0.455 0.000 1.159 177 H CB 2.472 32.120 29.762 -0.190 0.000 1.757 177 H HN 0.351 nan 8.280 nan 0.000 0.546 178 P HA -0.132 nan 4.420 nan 0.000 0.226 178 P C 0.711 177.908 177.300 -0.171 0.000 1.146 178 P CA 1.578 64.457 63.100 -0.369 0.000 0.773 178 P CB 0.149 31.665 31.700 -0.307 0.000 0.772 179 S N -2.927 112.784 115.700 0.019 0.000 2.603 179 S HA 0.125 4.595 4.470 0.000 0.000 0.220 179 S C 0.728 175.467 174.600 0.232 0.000 0.967 179 S CA 0.140 58.480 58.200 0.233 0.000 0.920 179 S CB -0.770 62.721 63.200 0.485 0.000 0.773 179 S HN 0.039 nan 8.310 nan 0.000 0.529 180 M N 0.878 120.516 119.600 0.063 0.000 2.716 180 M HA 0.725 5.205 4.480 0.000 0.000 0.307 180 M C -0.968 175.477 176.300 0.242 0.000 1.223 180 M CA -1.128 54.220 55.300 0.080 0.000 0.871 180 M CB 2.124 34.682 32.600 -0.071 0.000 1.739 180 M HN 0.315 nan 8.290 nan 0.000 0.475 181 F N -1.444 118.562 119.950 0.094 0.000 2.678 181 F HA 0.774 5.301 4.527 0.000 0.000 0.308 181 F C -1.794 174.099 175.800 0.156 0.000 1.118 181 F CA -1.231 56.868 58.000 0.165 0.000 0.959 181 F CB 0.810 39.887 39.000 0.128 0.000 1.305 181 F HN 0.541 nan 8.300 nan 0.000 0.443 182 c N 2.405 121.137 118.600 0.219 0.000 2.366 182 c HA 0.992 5.562 4.570 0.000 0.000 0.345 182 c C 0.084 174.265 174.090 0.152 0.000 1.209 182 c CA 0.029 56.422 56.329 0.108 0.000 2.050 182 c CB 0.626 43.241 42.510 0.175 0.000 2.359 182 c HN 1.111 nan 8.230 nan 0.000 0.527 183 A N 2.001 124.896 122.820 0.125 0.000 2.517 183 A HA 0.884 5.204 4.320 0.000 0.000 0.297 183 A C -0.098 177.556 177.584 0.116 0.000 1.050 183 A CA 0.492 52.575 52.037 0.076 0.000 0.694 183 A CB 0.865 19.771 19.000 -0.155 0.000 1.277 183 A HN 2.443 nan 8.150 nan 0.000 0.400 184 G N 0.706 109.553 108.800 0.078 0.000 2.466 184 G HA2 0.514 4.474 3.960 0.000 0.000 0.218 184 G HA3 0.514 4.474 3.960 0.000 0.000 0.218 184 G C 1.234 176.176 174.900 0.070 0.000 1.237 184 G CA 1.126 46.271 45.100 0.075 0.000 0.954 184 G HN 2.949 nan 8.290 nan 0.000 0.580 185 G N -0.364 108.475 108.800 0.065 0.000 2.325 185 G HA2 0.326 4.286 3.960 0.000 0.000 0.248 185 G HA3 0.326 4.286 3.960 0.000 0.000 0.248 185 G C 0.857 175.779 174.900 0.037 0.000 1.108 185 G CA 1.330 46.462 45.100 0.053 0.000 0.881 185 G HN 2.932 nan 8.290 nan 0.000 0.494 186 D N -1.795 118.615 120.400 0.017 0.000 3.043 186 D HA -0.366 4.274 4.640 0.000 0.000 0.215 186 D C 0.978 177.290 176.300 0.019 0.000 1.165 186 D CA 2.152 56.162 54.000 0.017 0.000 0.953 186 D CB -1.573 39.237 40.800 0.017 0.000 1.115 186 D HN 1.578 nan 8.370 nan 0.000 0.392 187 Q N -1.211 118.603 119.800 0.022 0.000 2.457 187 Q HA -0.269 4.072 4.340 0.000 0.000 0.283 187 Q C -0.728 175.289 176.000 0.029 0.000 1.234 187 Q CA 1.482 57.300 55.803 0.025 0.000 0.877 187 Q CB -1.424 27.327 28.738 0.022 0.000 1.250 187 Q HN 0.618 nan 8.270 nan 0.000 0.481 188 K N 1.140 121.560 120.400 0.032 0.000 2.258 188 K HA 0.373 4.693 4.320 0.000 0.000 0.284 188 K C -0.285 176.347 176.600 0.052 0.000 1.051 188 K CA -0.232 56.077 56.287 0.036 0.000 0.923 188 K CB 0.998 33.517 32.500 0.032 0.000 1.046 188 K HN 0.086 nan 8.250 nan 0.000 0.474 189 D N 0.398 120.832 120.400 0.058 0.000 2.710 189 D HA 0.161 4.801 4.640 0.000 0.000 0.276 189 D C -1.076 175.268 176.300 0.073 0.000 1.267 189 D CA -0.399 53.646 54.000 0.075 0.000 0.772 189 D CB 1.293 42.126 40.800 0.055 0.000 1.299 189 D HN 0.400 nan 8.370 nan 0.000 0.421 190 S N -0.369 115.377 115.700 0.078 0.000 2.738 190 S HA 0.839 5.310 4.470 0.000 0.000 0.284 190 S C -0.124 174.493 174.600 0.027 0.000 1.146 190 S CA -0.532 57.703 58.200 0.058 0.000 0.997 190 S CB 1.584 64.822 63.200 0.063 0.000 1.081 190 S HN 0.731 nan 8.310 nan 0.000 0.553 191 C N -0.244 119.078 119.300 0.035 0.000 3.276 191 C HA 0.529 4.989 4.460 0.000 0.000 0.370 191 C C -1.210 173.817 174.990 0.061 0.000 1.624 191 C CA -0.852 58.191 59.018 0.041 0.000 1.179 191 C CB 0.309 28.076 27.740 0.046 0.000 1.909 191 C HN 1.059 nan 8.230 nan 0.000 0.434 192 N N 0.773 119.515 118.700 0.069 0.000 2.357 192 N HA 0.400 5.141 4.740 0.000 0.000 0.257 192 N C 0.881 176.452 175.510 0.102 0.000 1.250 192 N CA 2.050 55.154 53.050 0.090 0.000 0.862 192 N CB 0.301 38.836 38.487 0.081 0.000 1.066 192 N HN 1.284 nan 8.380 nan 0.000 0.468 193 G N 1.522 110.398 108.800 0.127 0.000 2.254 193 G HA2 -0.253 3.707 3.960 0.000 0.000 0.225 193 G HA3 -0.253 3.707 3.960 0.000 0.000 0.225 193 G C 0.573 175.549 174.900 0.126 0.000 1.003 193 G CA 0.013 45.190 45.100 0.128 0.000 0.622 193 G HN 0.575 nan 8.290 nan 0.000 0.507 194 D N 1.262 121.730 120.400 0.113 0.000 2.349 194 D HA 0.211 4.851 4.640 0.000 0.000 0.215 194 D C 1.279 177.635 176.300 0.093 0.000 1.016 194 D CA 0.678 54.739 54.000 0.102 0.000 0.870 194 D CB 0.124 40.970 40.800 0.077 0.000 0.917 194 D HN 0.359 nan 8.370 nan 0.000 0.524 195 S N -0.268 115.500 115.700 0.113 0.000 2.593 195 S HA 0.239 4.709 4.470 0.000 0.000 0.300 195 S C 1.589 176.199 174.600 0.016 0.000 1.267 195 S CA 0.864 59.132 58.200 0.113 0.000 1.065 195 S CB 0.702 64.052 63.200 0.250 0.000 0.807 195 S HN 0.490 nan 8.310 nan 0.000 0.499 196 G N 2.409 111.207 108.800 -0.003 0.000 2.225 196 G HA2 -0.200 3.760 3.960 0.000 0.000 0.254 196 G HA3 -0.200 3.760 3.960 0.000 0.000 0.254 196 G C 0.436 175.369 174.900 0.055 0.000 0.988 196 G CA -0.037 45.055 45.100 -0.013 0.000 0.625 196 G HN 1.145 nan 8.290 nan 0.000 0.527 197 G N 0.859 109.710 108.800 0.086 0.000 2.606 197 G HA2 0.566 4.526 3.960 0.000 0.000 0.252 197 G HA3 0.566 4.526 3.960 0.000 0.000 0.252 197 G C -1.736 173.259 174.900 0.158 0.000 1.206 197 G CA -0.167 45.007 45.100 0.122 0.000 0.861 197 G HN 0.360 nan 8.290 nan 0.000 0.561 198 P HA 0.246 nan 4.420 nan 0.000 0.278 198 P C -0.854 176.543 177.300 0.163 0.000 1.238 198 P CA -0.368 62.842 63.100 0.183 0.000 0.794 198 P CB 1.773 33.624 31.700 0.251 0.000 0.955 199 L N 3.936 125.232 121.223 0.122 0.000 2.342 199 L HA 0.446 4.786 4.340 0.000 0.000 0.276 199 L C -1.036 175.855 176.870 0.034 0.000 0.997 199 L CA -0.961 53.894 54.840 0.024 0.000 0.838 199 L CB 0.680 42.644 42.059 -0.158 0.000 1.224 199 L HN 0.148 nan 8.230 nan 0.000 0.416 200 I N 4.673 125.259 120.570 0.026 0.000 2.359 200 I HA 0.401 4.571 4.170 0.000 0.000 0.294 200 I C -0.488 175.631 176.117 0.004 0.000 0.987 200 I CA -0.112 61.185 61.300 -0.005 0.000 1.225 200 I CB 1.393 39.403 38.000 0.017 0.000 1.366 200 I HN 0.499 nan 8.210 nan 0.000 0.466 201 c N 4.196 122.801 118.600 0.007 0.000 2.547 201 c HA 0.374 4.944 4.570 0.000 0.000 0.313 201 c C 0.654 174.780 174.090 0.060 0.000 1.191 201 c CA -1.066 55.274 56.329 0.018 0.000 1.474 201 c CB 0.506 43.013 42.510 -0.005 0.000 2.081 201 c HN 1.000 nan 8.230 nan 0.000 0.476 202 N N 1.774 120.505 118.700 0.051 0.000 2.708 202 N HA -0.143 4.597 4.740 0.000 0.000 0.249 202 N C 0.444 175.978 175.510 0.041 0.000 1.097 202 N CA 0.960 54.059 53.050 0.083 0.000 0.710 202 N CB -0.963 37.613 38.487 0.150 0.000 1.032 202 N HN 1.579 nan 8.380 nan 0.000 0.551 209 L N 2.494 123.671 121.223 -0.077 0.000 2.407 209 L HA 0.278 4.618 4.340 0.000 0.000 0.282 209 L C 0.828 177.705 176.870 0.011 0.000 1.110 209 L CA 0.491 55.276 54.840 -0.091 0.000 0.863 209 L CB 0.838 42.824 42.059 -0.123 0.000 1.207 209 L HN 0.796 nan 8.230 nan 0.000 0.454 210 Q N 3.451 123.271 119.800 0.033 0.000 2.259 210 Q HA 0.370 4.710 4.340 0.000 0.000 0.201 210 Q C 0.501 176.616 176.000 0.191 0.000 0.938 210 Q CA 0.906 56.728 55.803 0.031 0.000 0.872 210 Q CB 0.492 29.218 28.738 -0.020 0.000 0.971 210 Q HN 0.803 nan 8.270 nan 0.000 0.494 211 G N -1.158 107.823 108.800 0.301 0.000 2.645 211 G HA2 0.575 4.535 3.960 0.000 0.000 0.292 211 G HA3 0.575 4.535 3.960 0.000 0.000 0.292 211 G C -1.882 173.193 174.900 0.292 0.000 1.415 211 G CA -0.807 44.557 45.100 0.441 0.000 0.785 211 G HN 0.078 nan 8.290 nan 0.000 0.483 212 L N 0.257 121.651 121.223 0.286 0.000 2.381 212 L HA 0.493 4.834 4.340 0.000 0.000 0.268 212 L C 0.014 177.001 176.870 0.195 0.000 0.997 212 L CA -1.248 53.719 54.840 0.211 0.000 0.818 212 L CB 2.278 44.407 42.059 0.118 0.000 1.310 212 L HN 0.268 nan 8.230 nan 0.000 0.416 213 V N 1.668 121.666 119.914 0.140 0.000 2.493 213 V HA -0.034 4.086 4.120 0.000 0.000 0.292 213 V C 0.862 176.907 176.094 -0.081 0.000 1.016 213 V CA 0.836 63.061 62.300 -0.126 0.000 1.097 213 V CB 0.989 32.801 31.823 -0.019 0.000 0.947 213 V HN 0.996 nan 8.190 nan 0.000 0.479 214 S N 4.411 119.982 115.700 -0.215 0.000 3.066 214 S HA 0.455 4.925 4.470 0.000 0.000 0.235 214 S C 0.100 174.798 174.600 0.165 0.000 0.995 214 S CA 0.340 58.595 58.200 0.091 0.000 0.835 214 S CB 0.356 63.618 63.200 0.103 0.000 0.814 214 S HN 0.737 nan 8.310 nan 0.000 0.594 215 F N -1.476 118.331 119.950 -0.238 0.000 3.090 215 F HA 0.845 5.373 4.527 0.000 0.000 0.324 215 F C -0.045 175.632 175.800 -0.206 0.000 1.189 215 F CA -0.322 57.560 58.000 -0.196 0.000 0.907 215 F CB 0.848 39.743 39.000 -0.176 0.000 1.445 215 F HN 0.421 nan 8.300 nan 0.000 0.500 216 G N 0.305 109.133 108.800 0.048 0.000 2.364 216 G HA2 0.468 4.428 3.960 0.000 0.000 0.286 216 G HA3 0.468 4.428 3.960 0.000 0.000 0.286 216 G C -2.263 172.780 174.900 0.237 0.000 1.241 216 G CA -1.153 43.960 45.100 0.021 0.000 0.887 216 G HN 0.706 nan 8.290 nan 0.000 0.484 217 K N -0.544 119.964 120.400 0.180 0.000 2.238 217 K HA 0.794 5.114 4.320 0.000 0.000 0.239 217 K C -0.591 176.063 176.600 0.090 0.000 0.987 217 K CA -0.507 55.870 56.287 0.150 0.000 0.857 217 K CB 2.384 34.958 32.500 0.124 0.000 1.154 217 K HN 0.790 nan 8.250 nan 0.000 0.439 218 A N 1.945 124.808 122.820 0.071 0.000 2.355 218 A HA 0.557 4.877 4.320 0.000 0.000 0.317 218 A C -2.053 175.555 177.584 0.040 0.000 1.094 218 A CA -1.275 50.793 52.037 0.052 0.000 0.764 218 A CB 0.321 19.350 19.000 0.047 0.000 1.230 218 A HN 0.635 nan 8.150 nan 0.000 0.448 219 P HA 0.204 nan 4.420 nan 0.000 0.339 219 P C 1.083 178.406 177.300 0.038 0.000 1.413 219 P CA 0.807 63.927 63.100 0.034 0.000 0.833 219 P CB -0.225 31.492 31.700 0.027 0.000 2.004 220 G N -1.258 107.564 108.800 0.038 0.000 2.291 220 G HA2 -0.298 3.662 3.960 0.000 0.000 0.287 220 G HA3 -0.298 3.662 3.960 0.000 0.000 0.287 220 G C 0.294 175.213 174.900 0.031 0.000 0.998 220 G CA 0.698 45.819 45.100 0.036 0.000 0.728 220 G HN 0.681 nan 8.290 nan 0.000 0.519 221 Q N -0.443 119.376 119.800 0.031 0.000 2.337 221 Q HA 0.383 4.723 4.340 0.000 0.000 0.270 221 Q C 0.719 176.732 176.000 0.022 0.000 1.002 221 Q CA -0.435 55.382 55.803 0.023 0.000 0.888 221 Q CB 1.375 30.125 28.738 0.020 0.000 1.222 221 Q HN 0.187 nan 8.270 nan 0.000 0.400 222 V N 2.283 122.206 119.914 0.016 0.000 2.599 222 V HA 0.134 4.254 4.120 0.000 0.000 0.300 222 V C 1.371 177.470 176.094 0.009 0.000 1.034 222 V CA 1.395 63.703 62.300 0.015 0.000 1.115 222 V CB 0.237 32.066 31.823 0.011 0.000 0.934 222 V HN 1.145 nan 8.190 nan 0.000 0.485 223 G N 3.760 112.568 108.800 0.013 0.000 2.179 223 G HA2 -0.200 3.760 3.960 0.000 0.000 0.260 223 G HA3 -0.200 3.760 3.960 0.000 0.000 0.260 223 G C 0.050 174.948 174.900 -0.003 0.000 0.977 223 G CA -0.004 45.098 45.100 0.004 0.000 0.641 223 G HN 0.967 nan 8.290 nan 0.000 0.533 224 V N 2.964 122.886 119.914 0.013 0.000 2.260 224 V HA 0.354 4.474 4.120 0.000 0.000 0.263 224 V C -1.525 174.621 176.094 0.087 0.000 1.036 224 V CA -1.224 61.087 62.300 0.019 0.000 0.874 224 V CB 1.231 33.060 31.823 0.009 0.000 1.116 224 V HN 0.284 nan 8.190 nan 0.000 0.454 225 P HA 0.145 nan 4.420 nan 0.000 0.269 225 P C 0.545 177.925 177.300 0.133 0.000 1.209 225 P CA 0.454 63.634 63.100 0.134 0.000 0.776 225 P CB 1.197 32.981 31.700 0.141 0.000 0.876 226 G N 1.240 110.080 108.800 0.067 0.000 2.606 226 G HA2 0.392 4.352 3.960 0.000 0.000 0.252 226 G HA3 0.392 4.352 3.960 0.000 0.000 0.252 226 G C -0.583 174.113 174.900 -0.340 0.000 1.206 226 G CA -0.432 44.585 45.100 -0.138 0.000 0.861 226 G HN 0.386 nan 8.290 nan 0.000 0.561 227 V N 0.686 120.106 119.914 -0.823 0.000 2.581 227 V HA 0.501 4.621 4.120 0.000 0.000 0.303 227 V C -1.015 174.470 176.094 -1.014 0.000 1.041 227 V CA -0.570 61.156 62.300 -0.956 0.000 0.907 227 V CB 1.228 32.034 31.823 -1.695 0.000 0.994 227 V HN 0.609 nan 8.190 nan 0.000 0.442 228 Y N 0.430 120.334 120.300 -0.660 0.000 2.499 228 Y HA 0.472 5.022 4.550 0.000 0.000 0.347 228 Y C 0.721 176.441 175.900 -0.299 0.000 0.987 228 Y CA -0.901 56.868 58.100 -0.551 0.000 1.044 228 Y CB 1.844 39.745 38.460 -0.931 0.000 1.245 228 Y HN 0.533 nan 8.280 nan 0.000 0.461 229 T N 2.069 116.679 114.554 0.094 0.000 2.853 229 T HA -0.019 4.332 4.350 0.000 0.000 0.298 229 T C 0.278 175.243 174.700 0.443 0.000 0.978 229 T CA -0.223 62.006 62.100 0.215 0.000 1.152 229 T CB -0.118 68.828 68.868 0.130 0.000 0.914 229 T HN 0.376 nan 8.240 nan 0.000 0.539 230 N N 3.685 122.697 118.700 0.520 0.000 2.895 230 N HA 0.112 4.852 4.740 0.000 0.000 0.277 230 N C 1.265 177.006 175.510 0.384 0.000 1.185 230 N CA -0.283 53.076 53.050 0.515 0.000 1.106 230 N CB -0.425 38.273 38.487 0.352 0.000 1.422 230 N HN 0.567 nan 8.380 nan 0.000 0.521 231 L N 0.440 121.879 121.223 0.359 0.000 2.189 231 L HA -0.259 4.081 4.340 0.000 0.000 0.214 231 L C 2.416 179.399 176.870 0.188 0.000 1.097 231 L CA 0.892 55.928 54.840 0.328 0.000 0.764 231 L CB -0.778 41.413 42.059 0.220 0.000 0.900 231 L HN 0.610 nan 8.230 nan 0.000 0.436 232 c N -1.094 117.530 118.600 0.041 0.000 2.409 232 c HA -0.065 4.505 4.570 0.000 0.000 0.288 232 c C 2.262 176.306 174.090 -0.077 0.000 1.395 232 c CA 0.005 56.307 56.329 -0.044 0.000 1.792 232 c CB -0.776 41.663 42.510 -0.118 0.000 1.847 232 c HN 0.343 nan 8.230 nan 0.000 0.534 233 K N 0.090 120.403 120.400 -0.145 0.000 2.404 233 K HA 0.207 4.527 4.320 0.000 0.000 0.194 233 K C 0.383 176.619 176.600 -0.608 0.000 1.023 233 K CA 0.523 56.555 56.287 -0.424 0.000 1.094 233 K CB -0.195 31.904 32.500 -0.668 0.000 0.841 233 K HN 0.656 nan 8.250 nan 0.000 0.523 234 F N 0.200 120.191 119.950 0.068 0.000 2.772 234 F HA 0.054 4.581 4.527 0.000 0.000 0.316 234 F C 1.819 177.736 175.800 0.195 0.000 1.114 234 F CA -0.082 58.011 58.000 0.156 0.000 1.191 234 F CB 0.018 39.113 39.000 0.158 0.000 1.065 234 F HN -0.100 nan 8.300 nan 0.000 0.534 235 T N -2.279 112.412 114.554 0.228 0.000 2.788 235 T HA -0.244 4.106 4.350 0.000 0.000 0.268 235 T C 1.787 176.569 174.700 0.135 0.000 1.044 235 T CA 1.795 63.988 62.100 0.155 0.000 1.139 235 T CB -0.264 68.647 68.868 0.070 0.000 0.867 235 T HN 0.438 nan 8.240 nan 0.000 0.454 236 E N -0.127 120.155 120.200 0.137 0.000 2.051 236 E HA -0.163 4.187 4.350 0.000 0.000 0.192 236 E C 1.938 178.627 176.600 0.148 0.000 0.991 236 E CA 1.196 57.662 56.400 0.111 0.000 0.799 236 E CB -0.420 29.340 29.700 0.099 0.000 0.748 236 E HN 0.726 nan 8.360 nan 0.000 0.449 237 W N 1.121 122.485 121.300 0.106 0.000 2.363 237 W HA -0.188 4.472 4.660 0.000 0.000 0.296 237 W C 1.722 178.263 176.519 0.037 0.000 1.212 237 W CA 1.111 58.522 57.345 0.111 0.000 1.260 237 W CB -0.090 29.537 29.460 0.277 0.000 1.131 237 W HN 0.121 nan 8.180 nan 0.000 0.530 238 I N 0.800 121.400 120.570 0.051 0.000 2.142 238 I HA -0.251 3.919 4.170 0.000 0.000 0.240 238 I C 2.260 178.167 176.117 -0.350 0.000 1.078 238 I CA 2.002 63.160 61.300 -0.237 0.000 1.343 238 I CB -1.694 36.326 38.000 0.034 0.000 1.046 238 I HN 0.046 nan 8.210 nan 0.000 0.405 239 E N 1.432 121.533 120.200 -0.166 0.000 2.058 239 E HA -0.260 4.091 4.350 0.000 0.000 0.194 239 E C 2.226 178.686 176.600 -0.235 0.000 0.997 239 E CA 1.686 57.991 56.400 -0.159 0.000 0.801 239 E CB -0.252 29.413 29.700 -0.059 0.000 0.746 239 E HN 0.309 nan 8.360 nan 0.000 0.450 240 K N -0.808 119.456 120.400 -0.226 0.000 2.063 240 K HA -0.154 4.166 4.320 0.000 0.000 0.208 240 K C 1.977 178.373 176.600 -0.340 0.000 1.048 240 K CA 1.910 58.062 56.287 -0.226 0.000 0.928 240 K CB -0.274 32.124 32.500 -0.170 0.000 0.713 240 K HN 0.154 nan 8.250 nan 0.000 0.442 241 T N 0.566 114.767 114.554 -0.587 0.000 2.737 241 T HA -0.096 4.254 4.350 0.000 0.000 0.265 241 T C 1.876 176.228 174.700 -0.580 0.000 1.038 241 T CA 1.354 63.048 62.100 -0.676 0.000 1.144 241 T CB -0.134 68.049 68.868 -1.143 0.000 0.866 241 T HN 0.008 nan 8.240 nan 0.000 0.434 242 V N 1.638 121.142 119.914 -0.685 0.000 2.343 242 V HA -0.184 3.936 4.120 0.000 0.000 0.247 242 V C 2.634 178.607 176.094 -0.203 0.000 1.051 242 V CA 1.821 63.752 62.300 -0.615 0.000 1.036 242 V CB -0.650 30.765 31.823 -0.680 0.000 0.654 242 V HN 0.370 nan 8.190 nan 0.000 0.451 243 Q N 0.015 119.696 119.800 -0.199 0.000 2.172 243 Q HA 0.208 4.548 4.340 0.000 0.000 0.200 243 Q C 0.795 176.758 176.000 -0.061 0.000 0.964 243 Q CA 1.052 56.795 55.803 -0.101 0.000 0.855 243 Q CB -0.088 28.591 28.738 -0.097 0.000 0.918 243 Q HN 0.769 nan 8.270 nan 0.000 0.444 244 A N 0.000 122.765 122.820 -0.091 0.000 2.254 244 A HA 0.000 4.320 4.320 0.000 0.000 0.244 244 A CA 0.000 52.007 52.037 -0.051 0.000 0.836 244 A CB 0.000 19.004 19.000 0.006 0.000 0.831 244 A HN 0.000 nan 8.150 nan 0.000 0.486