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 1d5x_1_C DATA FIRST_RESID 2 DATA SEQUENCE SQPDPKPDEL HKSSKFTGLM ENMKVLYDDN HVSAINVKSI DQFLYFDLIY DATA SEQUENCE SIKDTKLGNY DNVRVEFKNK DLADKYKDKY VDVFGANYYY QcYFSXXXXX DATA SEQUENCE XXXXXXXXXK TcMYGGVTEH NGNQLDKYRS ITVRVFEDGK NLLSFDVQTN DATA SEQUENCE KKKVTAQELD YLTRHYLVKN KKLYEFNNSP YETGYIKFIE NENSFWYDMM DATA SEQUENCE PAPGDKFDQS KYLMMYNDNK MVDSKDVKIE VYLTTKK 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.659 174.600 0.099 0.000 1.055 2 S CA 0.000 58.255 58.200 0.092 0.000 1.107 2 S CB 0.000 63.260 63.200 0.101 0.000 0.593 3 Q N 3.400 123.277 119.800 0.129 0.000 2.386 3 Q HA 0.202 4.541 4.340 -0.001 0.000 0.282 3 Q C -2.619 173.479 176.000 0.164 0.000 1.050 3 Q CA -1.038 54.849 55.803 0.140 0.000 0.918 3 Q CB 0.252 29.086 28.738 0.160 0.000 1.266 3 Q HN 0.111 nan 8.270 nan 0.000 0.423 4 P HA 0.035 nan 4.420 nan 0.000 0.268 4 P C -1.207 176.179 177.300 0.144 0.000 1.205 4 P CA -0.087 63.084 63.100 0.118 0.000 0.771 4 P CB 0.578 32.334 31.700 0.094 0.000 0.858 5 D N 2.346 122.766 120.400 0.034 0.000 2.368 5 D HA 0.148 4.788 4.640 -0.001 0.000 0.240 5 D C -1.792 174.365 176.300 -0.239 0.000 1.169 5 D CA -1.018 52.919 54.000 -0.104 0.000 0.906 5 D CB 0.157 40.888 40.800 -0.116 0.000 1.187 5 D HN 0.278 nan 8.370 nan 0.000 0.435 6 P HA 0.195 nan 4.420 nan 0.000 0.279 6 P C -1.156 175.900 177.300 -0.407 0.000 1.276 6 P CA -0.550 62.185 63.100 -0.609 0.000 0.801 6 P CB 0.735 31.653 31.700 -1.303 0.000 1.127 7 K N 1.171 121.399 120.400 -0.288 0.000 2.397 7 K HA 0.281 4.600 4.320 -0.001 0.000 0.253 7 K C -2.090 174.417 176.600 -0.156 0.000 0.932 7 K CA -2.547 53.633 56.287 -0.178 0.000 0.795 7 K CB 1.573 34.015 32.500 -0.097 0.000 1.159 7 K HN 0.042 nan 8.250 nan 0.000 0.424 8 P HA -0.263 nan 4.420 nan 0.000 0.232 8 P C 0.375 177.655 177.300 -0.034 0.000 1.135 8 P CA 1.807 64.867 63.100 -0.066 0.000 0.969 8 P CB 0.244 31.923 31.700 -0.034 0.000 0.777 9 D N -1.708 118.680 120.400 -0.020 0.000 2.363 9 D HA -0.061 4.578 4.640 -0.001 0.000 0.220 9 D C 1.838 178.158 176.300 0.033 0.000 0.994 9 D CA 0.428 54.435 54.000 0.012 0.000 0.890 9 D CB -0.211 40.596 40.800 0.012 0.000 0.906 9 D HN 0.363 nan 8.370 nan 0.000 0.530 10 E N -0.468 119.737 120.200 0.008 0.000 2.152 10 E HA -0.044 4.305 4.350 -0.001 0.000 0.192 10 E C 0.240 176.926 176.600 0.144 0.000 0.983 10 E CA 0.289 56.725 56.400 0.060 0.000 0.818 10 E CB 0.407 30.116 29.700 0.014 0.000 0.758 10 E HN 0.186 nan 8.360 nan 0.000 0.467 11 L N 2.083 123.350 121.223 0.073 0.000 2.371 11 L HA 0.168 4.507 4.340 -0.001 0.000 0.272 11 L C 0.480 177.516 176.870 0.277 0.000 1.124 11 L CA 0.240 55.166 54.840 0.143 0.000 0.816 11 L CB 0.418 42.480 42.059 0.006 0.000 1.129 11 L HN 0.168 nan 8.230 nan 0.000 0.448 12 H N 2.285 121.431 119.070 0.127 0.000 2.615 12 H HA 0.245 4.800 4.556 -0.001 0.000 0.363 12 H C -0.372 175.022 175.328 0.111 0.000 1.148 12 H CA -0.660 55.459 56.048 0.119 0.000 1.401 12 H CB 1.072 30.915 29.762 0.134 0.000 1.461 12 H HN 0.359 nan 8.280 nan 0.000 0.588 13 K N 0.903 121.445 120.400 0.237 0.000 2.182 13 K HA 0.104 4.423 4.320 -0.001 0.000 0.262 13 K C 0.820 177.529 176.600 0.182 0.000 0.957 13 K CA -0.392 55.998 56.287 0.172 0.000 0.842 13 K CB 1.860 34.438 32.500 0.129 0.000 1.099 13 K HN 0.674 nan 8.250 nan 0.000 0.438 14 S N 0.675 116.474 115.700 0.165 0.000 2.419 14 S HA -0.120 4.350 4.470 -0.001 0.000 0.233 14 S C 1.474 176.183 174.600 0.182 0.000 1.016 14 S CA 1.066 59.377 58.200 0.184 0.000 0.974 14 S CB -0.050 63.247 63.200 0.162 0.000 0.786 14 S HN 0.459 nan 8.310 nan 0.000 0.492 15 S N 1.080 116.860 115.700 0.135 0.000 2.603 15 S HA 0.208 4.677 4.470 -0.001 0.000 0.229 15 S C 1.317 175.977 174.600 0.100 0.000 0.972 15 S CA 0.247 58.509 58.200 0.102 0.000 0.935 15 S CB -0.106 63.138 63.200 0.073 0.000 0.769 15 S HN 0.599 nan 8.310 nan 0.000 0.536 16 K N -0.323 120.160 120.400 0.139 0.000 2.380 16 K HA 0.177 4.496 4.320 -0.001 0.000 0.198 16 K C -0.141 176.560 176.600 0.168 0.000 1.070 16 K CA -0.186 56.177 56.287 0.126 0.000 1.040 16 K CB 0.358 32.934 32.500 0.126 0.000 0.903 16 K HN 0.252 nan 8.250 nan 0.000 0.549 17 F N 2.033 122.015 119.950 0.053 0.000 2.434 17 F HA 0.087 4.614 4.527 -0.001 0.000 0.358 17 F C 1.017 176.834 175.800 0.029 0.000 1.136 17 F CA 0.298 58.326 58.000 0.047 0.000 1.157 17 F CB 0.990 40.015 39.000 0.041 0.000 1.167 17 F HN -0.159 nan 8.300 nan 0.000 0.539 18 T N 4.374 118.639 114.554 -0.482 0.000 2.942 18 T HA 0.101 4.450 4.350 -0.001 0.000 0.265 18 T C 1.239 175.531 174.700 -0.679 0.000 1.062 18 T CA 0.932 62.767 62.100 -0.440 0.000 1.139 18 T CB -0.439 68.294 68.868 -0.223 0.000 0.883 18 T HN 0.721 nan 8.240 nan 0.000 0.468 19 G N 1.618 109.696 108.800 -1.203 0.000 2.684 19 G HA2 0.428 4.387 3.960 -0.001 0.000 0.255 19 G HA3 0.428 4.387 3.960 -0.001 0.000 0.255 19 G C -0.076 174.428 174.900 -0.659 0.000 1.219 19 G CA -0.832 43.761 45.100 -0.846 0.000 0.901 19 G HN 0.595 nan 8.290 nan 0.000 0.548 20 L N -1.089 119.994 121.223 -0.234 0.000 2.499 20 L HA 0.202 4.542 4.340 -0.001 0.000 0.273 20 L C 1.340 178.221 176.870 0.018 0.000 1.195 20 L CA -0.418 54.308 54.840 -0.190 0.000 0.882 20 L CB 0.221 42.135 42.059 -0.242 0.000 1.133 20 L HN 0.302 nan 8.230 nan 0.000 0.483 21 M N 1.155 120.726 119.600 -0.048 0.000 2.541 21 M HA -0.037 4.443 4.480 -0.001 0.000 0.252 21 M C 1.631 177.850 176.300 -0.134 0.000 1.125 21 M CA 0.718 56.041 55.300 0.038 0.000 1.091 21 M CB -0.388 32.274 32.600 0.103 0.000 1.420 21 M HN 0.980 nan 8.290 nan 0.000 0.486 22 E N 1.251 121.282 120.200 -0.282 0.000 2.171 22 E HA -0.195 4.154 4.350 -0.001 0.000 0.197 22 E C 1.323 177.875 176.600 -0.080 0.000 0.997 22 E CA 1.591 57.882 56.400 -0.182 0.000 0.810 22 E CB -0.255 29.258 29.700 -0.312 0.000 0.738 22 E HN 0.574 nan 8.360 nan 0.000 0.467 23 N N -1.076 117.578 118.700 -0.078 0.000 2.364 23 N HA -0.153 4.586 4.740 -0.001 0.000 0.183 23 N C 1.552 177.023 175.510 -0.066 0.000 1.022 23 N CA 1.031 54.096 53.050 0.024 0.000 0.883 23 N CB -0.077 38.516 38.487 0.177 0.000 0.965 23 N HN 0.239 nan 8.380 nan 0.000 0.438 24 M N 0.753 120.124 119.600 -0.381 0.000 2.552 24 M HA 0.061 4.541 4.480 -0.001 0.000 0.264 24 M C 1.866 177.971 176.300 -0.325 0.000 1.159 24 M CA 1.101 56.054 55.300 -0.579 0.000 1.176 24 M CB 0.166 32.083 32.600 -1.138 0.000 1.327 24 M HN -0.232 nan 8.290 nan 0.000 0.481 25 K N 0.193 120.439 120.400 -0.258 0.000 2.034 25 K HA -0.188 4.131 4.320 -0.001 0.000 0.214 25 K C 1.515 178.178 176.600 0.104 0.000 1.051 25 K CA 2.655 58.935 56.287 -0.013 0.000 0.931 25 K CB -0.732 31.820 32.500 0.088 0.000 0.715 25 K HN 0.415 nan 8.250 nan 0.000 0.446 26 V N -0.486 119.480 119.914 0.087 0.000 2.720 26 V HA -0.158 3.962 4.120 -0.001 0.000 0.256 26 V C 1.987 178.152 176.094 0.119 0.000 1.082 26 V CA 1.575 63.950 62.300 0.127 0.000 1.101 26 V CB -0.774 31.129 31.823 0.133 0.000 0.693 26 V HN 0.263 nan 8.190 nan 0.000 0.479 27 L N -1.777 119.484 121.223 0.063 0.000 2.395 27 L HA 0.065 4.404 4.340 -0.001 0.000 0.218 27 L C 1.943 178.637 176.870 -0.294 0.000 1.130 27 L CA 1.351 56.129 54.840 -0.104 0.000 0.826 27 L CB -0.380 41.568 42.059 -0.185 0.000 0.941 27 L HN 0.365 nan 8.230 nan 0.000 0.451 28 Y N -1.340 119.085 120.300 0.209 0.000 2.527 28 Y HA 0.091 4.640 4.550 -0.001 0.000 0.247 28 Y C 0.976 176.919 175.900 0.072 0.000 1.138 28 Y CA -1.240 56.976 58.100 0.193 0.000 1.228 28 Y CB 0.306 38.863 38.460 0.162 0.000 1.252 28 Y HN 0.193 nan 8.280 nan 0.000 0.531 29 D N -0.701 119.839 120.400 0.233 0.000 2.496 29 D HA 0.015 4.654 4.640 -0.001 0.000 0.283 29 D C 0.633 176.894 176.300 -0.064 0.000 1.214 29 D CA -0.132 53.959 54.000 0.153 0.000 1.089 29 D CB 0.123 41.081 40.800 0.263 0.000 1.141 29 D HN -0.126 nan 8.370 nan 0.000 0.580 30 D N -0.303 120.074 120.400 -0.038 0.000 2.472 30 D HA -0.218 4.421 4.640 -0.001 0.000 0.194 30 D C -0.008 176.401 176.300 0.181 0.000 1.023 30 D CA 1.502 55.540 54.000 0.064 0.000 0.869 30 D CB -1.013 39.890 40.800 0.171 0.000 0.997 30 D HN 0.438 nan 8.370 nan 0.000 0.463 31 N N 0.332 119.106 118.700 0.123 0.000 2.454 31 N HA 0.308 5.047 4.740 -0.001 0.000 0.260 31 N C -0.254 175.279 175.510 0.040 0.000 1.218 31 N CA 0.440 53.522 53.050 0.052 0.000 0.904 31 N CB 0.387 38.934 38.487 0.100 0.000 1.065 31 N HN 0.459 nan 8.380 nan 0.000 0.462 32 H N -2.304 116.655 119.070 -0.185 0.000 3.003 32 H HA 0.476 5.031 4.556 -0.001 0.000 0.327 32 H C -1.485 173.588 175.328 -0.426 0.000 1.353 32 H CA -1.175 54.595 56.048 -0.464 0.000 1.142 32 H CB 0.071 29.205 29.762 -1.047 0.000 1.864 32 H HN 0.104 nan 8.280 nan 0.000 0.529 33 V N 1.192 120.844 119.914 -0.437 0.000 2.649 33 V HA 0.491 4.611 4.120 -0.001 0.000 0.292 33 V C 0.172 176.023 176.094 -0.406 0.000 1.055 33 V CA 0.346 62.413 62.300 -0.388 0.000 1.023 33 V CB 1.121 32.698 31.823 -0.411 0.000 0.992 33 V HN 0.821 nan 8.190 nan 0.000 0.480 34 S N 2.975 118.517 115.700 -0.263 0.000 2.653 34 S HA 0.726 5.196 4.470 -0.001 0.000 0.268 34 S C -0.877 173.690 174.600 -0.054 0.000 1.153 34 S CA 0.128 58.247 58.200 -0.136 0.000 1.036 34 S CB 0.980 64.143 63.200 -0.062 0.000 1.103 34 S HN 1.319 nan 8.310 nan 0.000 0.466 35 A N 5.207 128.003 122.820 -0.041 0.000 2.408 35 A HA 0.725 5.044 4.320 -0.001 0.000 0.295 35 A C -1.132 176.420 177.584 -0.053 0.000 1.040 35 A CA -0.598 51.413 52.037 -0.042 0.000 0.707 35 A CB 0.887 19.847 19.000 -0.067 0.000 1.235 35 A HN 0.671 nan 8.150 nan 0.000 0.418 36 I N 2.465 123.005 120.570 -0.051 0.000 2.321 36 I HA 0.321 4.491 4.170 -0.001 0.000 0.291 36 I C 0.573 176.584 176.117 -0.176 0.000 0.998 36 I CA -0.092 61.124 61.300 -0.140 0.000 1.227 36 I CB 0.710 38.663 38.000 -0.077 0.000 1.368 36 I HN 0.890 nan 8.210 nan 0.000 0.466 37 N N 3.349 121.841 118.700 -0.346 0.000 2.816 37 N HA -0.156 4.584 4.740 -0.001 0.000 0.247 37 N C -0.867 174.750 175.510 0.178 0.000 1.100 37 N CA 0.479 53.464 53.050 -0.108 0.000 0.687 37 N CB -0.747 37.748 38.487 0.014 0.000 1.003 37 N HN 0.463 nan 8.380 nan 0.000 0.554 38 V N 0.002 119.988 119.914 0.120 0.000 3.096 38 V HA 0.721 4.840 4.120 -0.001 0.000 0.319 38 V C 0.182 176.357 176.094 0.135 0.000 1.082 38 V CA -0.384 62.008 62.300 0.154 0.000 1.022 38 V CB 1.826 33.727 31.823 0.129 0.000 1.103 38 V HN 0.277 nan 8.190 nan 0.000 0.455 39 K N 1.900 122.339 120.400 0.066 0.000 2.535 39 K HA 0.415 4.734 4.320 -0.001 0.000 0.250 39 K C -0.689 175.749 176.600 -0.270 0.000 0.948 39 K CA -0.283 55.911 56.287 -0.155 0.000 0.796 39 K CB 1.750 33.920 32.500 -0.549 0.000 1.216 39 K HN 0.800 nan 8.250 nan 0.000 0.432 40 S N 4.544 119.943 115.700 -0.502 0.000 2.784 40 S HA -0.044 4.425 4.470 -0.001 0.000 0.322 40 S C 1.207 175.567 174.600 -0.400 0.000 1.234 40 S CA 0.047 57.792 58.200 -0.759 0.000 1.064 40 S CB -0.172 62.736 63.200 -0.487 0.000 0.787 40 S HN 0.580 nan 8.310 nan 0.000 0.506 41 I N 0.938 121.295 120.570 -0.355 0.000 3.526 41 I HA 0.490 4.659 4.170 -0.001 0.000 0.294 41 I C 0.541 176.571 176.117 -0.144 0.000 1.229 41 I CA -0.045 61.143 61.300 -0.188 0.000 1.408 41 I CB 0.174 38.100 38.000 -0.123 0.000 1.127 41 I HN 0.504 nan 8.210 nan 0.000 0.439 42 D N -0.433 119.864 120.400 -0.172 0.000 2.851 42 D HA 0.422 5.061 4.640 -0.001 0.000 0.339 42 D C -1.594 174.640 176.300 -0.110 0.000 1.347 42 D CA -0.352 53.586 54.000 -0.103 0.000 0.888 42 D CB 1.435 42.205 40.800 -0.049 0.000 1.431 42 D HN 0.209 nan 8.370 nan 0.000 0.509 43 Q N -0.056 119.715 119.800 -0.048 0.000 2.418 43 Q HA 0.359 4.698 4.340 -0.001 0.000 0.282 43 Q C -0.701 175.337 176.000 0.063 0.000 1.044 43 Q CA -0.723 55.060 55.803 -0.033 0.000 0.813 43 Q CB 2.418 31.127 28.738 -0.048 0.000 1.428 43 Q HN 0.428 nan 8.270 nan 0.000 0.402 44 F N 0.970 120.835 119.950 -0.141 0.000 2.390 44 F HA 0.421 4.947 4.527 -0.001 0.000 0.281 44 F C -0.434 175.259 175.800 -0.179 0.000 1.016 44 F CA 0.619 58.556 58.000 -0.106 0.000 1.286 44 F CB 0.602 39.559 39.000 -0.071 0.000 1.134 44 F HN 0.385 nan 8.300 nan 0.000 0.597 45 L N -0.455 120.385 121.223 -0.638 0.000 2.309 45 L HA 0.199 4.538 4.340 -0.001 0.000 0.261 45 L C 0.802 177.275 176.870 -0.662 0.000 1.021 45 L CA -1.196 53.107 54.840 -0.896 0.000 0.823 45 L CB 1.581 42.726 42.059 -1.524 0.000 1.366 45 L HN 0.244 nan 8.230 nan 0.000 0.423 46 Y N -0.587 119.446 120.300 -0.446 0.000 2.569 46 Y HA -0.152 4.398 4.550 -0.001 0.000 0.293 46 Y C 1.347 177.204 175.900 -0.072 0.000 1.144 46 Y CA 0.479 58.463 58.100 -0.193 0.000 1.321 46 Y CB -0.951 37.468 38.460 -0.068 0.000 0.982 46 Y HN 0.430 nan 8.280 nan 0.000 0.558 47 F N 0.581 120.479 119.950 -0.087 0.000 2.641 47 F HA 0.420 4.947 4.527 -0.001 0.000 0.302 47 F C -0.793 175.118 175.800 0.185 0.000 1.098 47 F CA -1.556 56.484 58.000 0.067 0.000 1.318 47 F CB -0.413 38.580 39.000 -0.011 0.000 1.035 47 F HN 0.079 nan 8.300 nan 0.000 0.551 48 D N 0.145 120.562 120.400 0.029 0.000 2.645 48 D HA 0.590 5.229 4.640 -0.001 0.000 0.228 48 D C -1.271 175.088 176.300 0.098 0.000 1.148 48 D CA -0.527 53.553 54.000 0.133 0.000 0.860 48 D CB 1.930 42.703 40.800 -0.044 0.000 1.548 48 D HN 0.130 nan 8.370 nan 0.000 0.460 49 L N 0.509 121.835 121.223 0.172 0.000 2.342 49 L HA 0.587 4.927 4.340 -0.001 0.000 0.271 49 L C -0.478 176.341 176.870 -0.085 0.000 1.008 49 L CA -1.110 53.760 54.840 0.050 0.000 0.818 49 L CB 1.873 44.045 42.059 0.190 0.000 1.296 49 L HN 0.391 nan 8.230 nan 0.000 0.427 50 I N 1.688 122.100 120.570 -0.264 0.000 2.433 50 I HA 0.368 4.538 4.170 -0.001 0.000 0.292 50 I C -1.131 174.746 176.117 -0.400 0.000 1.001 50 I CA -0.574 60.545 61.300 -0.302 0.000 1.119 50 I CB 1.570 39.392 38.000 -0.297 0.000 1.289 50 I HN 0.393 nan 8.210 nan 0.000 0.438 51 Y N 2.930 123.125 120.300 -0.174 0.000 2.487 51 Y HA 0.315 4.864 4.550 -0.001 0.000 0.337 51 Y C 0.585 176.446 175.900 -0.065 0.000 1.076 51 Y CA -0.762 57.275 58.100 -0.104 0.000 1.115 51 Y CB 1.986 40.386 38.460 -0.100 0.000 1.235 51 Y HN 0.379 nan 8.280 nan 0.000 0.468 52 S N 3.132 118.903 115.700 0.118 0.000 2.665 52 S HA 0.469 4.938 4.470 -0.001 0.000 0.230 52 S C -0.827 173.839 174.600 0.111 0.000 1.326 52 S CA -0.464 57.791 58.200 0.092 0.000 1.055 52 S CB -0.969 62.262 63.200 0.052 0.000 1.178 52 S HN 0.514 nan 8.310 nan 0.000 0.489 53 I N 4.356 125.005 120.570 0.131 0.000 2.287 53 I HA 0.250 4.420 4.170 -0.001 0.000 0.290 53 I C 0.494 176.675 176.117 0.108 0.000 1.069 53 I CA -0.575 60.797 61.300 0.119 0.000 1.237 53 I CB 0.782 38.856 38.000 0.124 0.000 1.418 53 I HN 0.379 nan 8.210 nan 0.000 0.481 54 K N 4.322 124.752 120.400 0.051 0.000 2.448 54 K HA 0.047 4.367 4.320 -0.001 0.000 0.278 54 K C -0.581 175.989 176.600 -0.050 0.000 1.009 54 K CA 0.276 56.565 56.287 0.003 0.000 0.995 54 K CB 0.563 33.066 32.500 0.004 0.000 0.917 54 K HN 0.424 nan 8.250 nan 0.000 0.481 55 D N 1.203 121.528 120.400 -0.125 0.000 2.780 55 D HA 0.235 4.874 4.640 -0.001 0.000 0.242 55 D C -0.609 175.597 176.300 -0.158 0.000 1.135 55 D CA -0.514 53.363 54.000 -0.205 0.000 0.859 55 D CB 1.610 42.124 40.800 -0.477 0.000 1.530 55 D HN 0.519 nan 8.370 nan 0.000 0.493 56 T N 0.355 114.835 114.554 -0.123 0.000 3.262 56 T HA 0.157 4.507 4.350 -0.001 0.000 0.300 56 T C 1.158 175.809 174.700 -0.081 0.000 0.959 56 T CA -0.539 61.508 62.100 -0.088 0.000 0.936 56 T CB 0.428 69.263 68.868 -0.055 0.000 1.169 56 T HN 0.167 nan 8.240 nan 0.000 0.532 57 K N 2.090 122.427 120.400 -0.105 0.000 2.005 57 K HA 0.143 4.463 4.320 -0.001 0.000 0.206 57 K C 1.627 178.179 176.600 -0.080 0.000 1.044 57 K CA 1.554 57.792 56.287 -0.082 0.000 0.942 57 K CB -0.097 32.345 32.500 -0.096 0.000 0.727 57 K HN 0.565 nan 8.250 nan 0.000 0.439 58 L N -5.374 115.781 121.223 -0.114 0.000 3.066 58 L HA 0.489 4.829 4.340 -0.001 0.000 0.272 58 L C 0.738 177.527 176.870 -0.136 0.000 1.101 58 L CA 0.270 55.050 54.840 -0.101 0.000 1.022 58 L CB 0.012 42.023 42.059 -0.081 0.000 1.600 58 L HN 0.151 nan 8.230 nan 0.000 0.559 59 G N 2.317 110.988 108.800 -0.215 0.000 2.353 59 G HA2 -0.305 3.655 3.960 -0.001 0.000 0.294 59 G HA3 -0.305 3.655 3.960 -0.001 0.000 0.294 59 G C 0.480 175.240 174.900 -0.234 0.000 1.077 59 G CA 0.588 45.528 45.100 -0.267 0.000 1.098 59 G HN 0.433 nan 8.290 nan 0.000 0.511 60 N N -0.272 118.264 118.700 -0.272 0.000 2.515 60 N HA 0.086 4.826 4.740 -0.001 0.000 0.185 60 N C 0.544 176.147 175.510 0.155 0.000 1.109 60 N CA 1.507 54.519 53.050 -0.063 0.000 0.903 60 N CB -0.054 38.471 38.487 0.062 0.000 0.969 60 N HN 0.982 nan 8.380 nan 0.000 0.450 61 Y N -3.809 116.539 120.300 0.079 0.000 2.779 61 Y HA 0.375 4.924 4.550 -0.001 0.000 0.340 61 Y C -0.095 175.825 175.900 0.033 0.000 1.252 61 Y CA -1.045 57.104 58.100 0.081 0.000 1.072 61 Y CB 0.143 38.677 38.460 0.124 0.000 1.343 61 Y HN -0.263 nan 8.280 nan 0.000 0.450 62 D N -0.888 119.683 120.400 0.286 0.000 2.272 62 D HA 0.136 4.775 4.640 -0.001 0.000 0.308 62 D C -0.947 175.501 176.300 0.246 0.000 1.104 62 D CA 0.532 54.639 54.000 0.179 0.000 0.939 62 D CB 0.427 41.276 40.800 0.082 0.000 1.733 62 D HN 0.478 nan 8.370 nan 0.000 0.517 63 N N 0.740 119.592 118.700 0.254 0.000 2.419 63 N HA 0.357 5.096 4.740 -0.001 0.000 0.277 63 N C -0.979 174.658 175.510 0.212 0.000 1.006 63 N CA -0.205 52.990 53.050 0.243 0.000 0.923 63 N CB 2.435 41.121 38.487 0.331 0.000 1.140 63 N HN -0.045 nan 8.380 nan 0.000 0.488 64 V N 2.254 122.152 119.914 -0.025 0.000 2.513 64 V HA 0.431 4.550 4.120 -0.001 0.000 0.299 64 V C 0.417 176.235 176.094 -0.461 0.000 1.035 64 V CA -0.873 61.274 62.300 -0.256 0.000 0.889 64 V CB 2.162 33.824 31.823 -0.268 0.000 0.988 64 V HN 0.522 nan 8.190 nan 0.000 0.440 65 R N 3.224 123.322 120.500 -0.670 0.000 2.338 65 R HA 0.723 5.063 4.340 -0.001 0.000 0.317 65 R C -1.730 174.318 176.300 -0.420 0.000 0.968 65 R CA -0.356 55.322 56.100 -0.703 0.000 0.849 65 R CB 1.712 31.479 30.300 -0.888 0.000 1.128 65 R HN 0.548 nan 8.270 nan 0.000 0.448 66 V N 4.540 124.290 119.914 -0.273 0.000 2.409 66 V HA 0.321 4.440 4.120 -0.001 0.000 0.291 66 V C -0.408 175.493 176.094 -0.321 0.000 1.020 66 V CA -0.718 61.389 62.300 -0.321 0.000 0.848 66 V CB 1.628 33.313 31.823 -0.230 0.000 0.990 66 V HN 0.826 nan 8.190 nan 0.000 0.430 67 E N 3.695 123.637 120.200 -0.429 0.000 2.202 67 E HA 0.667 5.017 4.350 -0.001 0.000 0.272 67 E C -1.425 175.009 176.600 -0.277 0.000 0.951 67 E CA -0.437 55.856 56.400 -0.179 0.000 0.813 67 E CB 2.299 31.932 29.700 -0.111 0.000 1.151 67 E HN 0.493 nan 8.360 nan 0.000 0.398 68 F N 0.555 120.647 119.950 0.237 0.000 2.613 68 F HA 0.314 4.840 4.527 -0.001 0.000 0.342 68 F C 1.598 177.487 175.800 0.149 0.000 1.066 68 F CA -0.853 57.266 58.000 0.198 0.000 1.002 68 F CB 0.985 40.097 39.000 0.187 0.000 1.319 68 F HN 0.322 nan 8.300 nan 0.000 0.495 69 K N -0.180 120.406 120.400 0.309 0.000 2.097 69 K HA -0.113 4.206 4.320 -0.001 0.000 0.206 69 K C -0.368 176.284 176.600 0.087 0.000 1.049 69 K CA 1.597 57.957 56.287 0.122 0.000 0.933 69 K CB -0.077 32.479 32.500 0.094 0.000 0.717 69 K HN 0.828 nan 8.250 nan 0.000 0.442 70 N N -2.687 116.126 118.700 0.187 0.000 3.344 70 N HA 0.060 4.799 4.740 -0.001 0.000 0.296 70 N C -0.301 175.365 175.510 0.259 0.000 1.571 70 N CA -0.907 52.253 53.050 0.184 0.000 0.844 70 N CB 0.567 39.122 38.487 0.113 0.000 1.718 70 N HN -0.276 nan 8.380 nan 0.000 0.589 71 K N -0.885 119.668 120.400 0.255 0.000 2.155 71 K HA -0.027 4.292 4.320 -0.001 0.000 0.203 71 K C 0.169 176.811 176.600 0.069 0.000 1.052 71 K CA 1.237 57.656 56.287 0.220 0.000 0.948 71 K CB -0.242 32.384 32.500 0.209 0.000 0.728 71 K HN 0.450 nan 8.250 nan 0.000 0.448 72 D N 0.901 121.323 120.400 0.036 0.000 2.116 72 D HA -0.198 4.442 4.640 -0.001 0.000 0.193 72 D C 1.725 177.966 176.300 -0.097 0.000 0.998 72 D CA 1.028 55.010 54.000 -0.029 0.000 0.836 72 D CB -0.126 40.662 40.800 -0.019 0.000 0.951 72 D HN 0.090 nan 8.370 nan 0.000 0.449 73 L N 0.713 121.879 121.223 -0.096 0.000 2.017 73 L HA -0.042 4.297 4.340 -0.001 0.000 0.208 73 L C 2.423 178.967 176.870 -0.544 0.000 1.073 73 L CA 1.404 56.090 54.840 -0.256 0.000 0.745 73 L CB -1.347 40.627 42.059 -0.141 0.000 0.894 73 L HN -0.019 nan 8.230 nan 0.000 0.432 74 A N -0.683 121.865 122.820 -0.453 0.000 1.940 74 A HA -0.224 4.095 4.320 -0.001 0.000 0.219 74 A C 1.992 179.474 177.584 -0.169 0.000 1.176 74 A CA 1.991 53.835 52.037 -0.321 0.000 0.631 74 A CB -0.572 18.446 19.000 0.029 0.000 0.814 74 A HN 0.460 nan 8.150 nan 0.000 0.446 75 D N -0.398 119.921 120.400 -0.134 0.000 2.123 75 D HA -0.077 4.562 4.640 -0.001 0.000 0.200 75 D C 1.864 178.063 176.300 -0.168 0.000 0.976 75 D CA 1.098 55.032 54.000 -0.111 0.000 0.831 75 D CB -0.296 40.455 40.800 -0.083 0.000 0.974 75 D HN 0.465 nan 8.370 nan 0.000 0.469 76 K N 0.126 120.361 120.400 -0.276 0.000 2.034 76 K HA -0.185 4.134 4.320 -0.001 0.000 0.214 76 K C 1.693 178.014 176.600 -0.465 0.000 1.051 76 K CA 1.422 57.433 56.287 -0.461 0.000 0.931 76 K CB -0.241 31.774 32.500 -0.807 0.000 0.715 76 K HN 0.290 nan 8.250 nan 0.000 0.446 77 Y N 0.649 120.867 120.300 -0.136 0.000 2.468 77 Y HA 0.111 4.661 4.550 -0.001 0.000 0.268 77 Y C 1.792 177.680 175.900 -0.020 0.000 1.177 77 Y CA -0.201 57.873 58.100 -0.044 0.000 1.265 77 Y CB -0.024 38.440 38.460 0.007 0.000 1.103 77 Y HN 0.022 nan 8.280 nan 0.000 0.522 78 K N 1.364 121.785 120.400 0.035 0.000 1.974 78 K HA -0.219 4.100 4.320 -0.001 0.000 0.229 78 K C -0.281 176.302 176.600 -0.028 0.000 1.038 78 K CA 2.182 58.465 56.287 -0.007 0.000 1.034 78 K CB -0.408 32.066 32.500 -0.043 0.000 0.742 78 K HN 0.160 nan 8.250 nan 0.000 0.446 79 D N 1.361 121.738 120.400 -0.038 0.000 2.713 79 D HA 0.157 4.797 4.640 -0.001 0.000 0.229 79 D C -0.960 175.328 176.300 -0.020 0.000 1.136 79 D CA 0.370 54.336 54.000 -0.056 0.000 1.010 79 D CB 0.420 41.195 40.800 -0.043 0.000 1.084 79 D HN 0.111 nan 8.370 nan 0.000 0.495 80 K N 0.612 121.006 120.400 -0.011 0.000 2.512 80 K HA 0.365 4.684 4.320 -0.001 0.000 0.263 80 K C -1.231 175.393 176.600 0.040 0.000 0.966 80 K CA -0.967 55.377 56.287 0.096 0.000 0.851 80 K CB 1.673 34.269 32.500 0.161 0.000 1.395 80 K HN 0.000 nan 8.250 nan 0.000 0.440 81 Y N 1.027 121.422 120.300 0.159 0.000 2.327 81 Y HA 0.312 4.862 4.550 -0.001 0.000 0.336 81 Y C 0.359 176.383 175.900 0.206 0.000 1.035 81 Y CA -0.652 57.556 58.100 0.181 0.000 1.165 81 Y CB 1.076 39.649 38.460 0.188 0.000 1.181 81 Y HN 0.244 nan 8.280 nan 0.000 0.494 82 V N -0.946 119.125 119.914 0.262 0.000 3.155 82 V HA 0.697 4.816 4.120 -0.001 0.000 0.313 82 V C -1.073 175.041 176.094 0.034 0.000 1.162 82 V CA -1.127 61.281 62.300 0.180 0.000 1.048 82 V CB 2.370 34.282 31.823 0.148 0.000 1.092 82 V HN 0.440 nan 8.190 nan 0.000 0.447 83 D N 0.942 121.341 120.400 -0.002 0.000 2.256 83 D HA 0.674 5.314 4.640 -0.001 0.000 0.240 83 D C -0.539 175.712 176.300 -0.082 0.000 1.062 83 D CA 0.006 53.967 54.000 -0.064 0.000 0.832 83 D CB 1.849 42.638 40.800 -0.019 0.000 1.135 83 D HN 0.599 nan 8.370 nan 0.000 0.484 84 V N 3.269 123.110 119.914 -0.123 0.000 2.547 84 V HA 0.631 4.751 4.120 -0.001 0.000 0.299 84 V C -0.612 175.479 176.094 -0.005 0.000 1.040 84 V CA -0.804 61.394 62.300 -0.170 0.000 0.913 84 V CB 1.314 32.911 31.823 -0.376 0.000 0.992 84 V HN 0.506 nan 8.190 nan 0.000 0.449 85 F N 2.519 122.358 119.950 -0.185 0.000 2.651 85 F HA 0.703 5.229 4.527 -0.001 0.000 0.327 85 F C -0.099 175.577 175.800 -0.207 0.000 1.133 85 F CA 0.269 58.181 58.000 -0.146 0.000 1.076 85 F CB 1.689 40.630 39.000 -0.098 0.000 1.315 85 F HN 0.837 nan 8.300 nan 0.000 0.499 86 G N 2.534 111.152 108.800 -0.304 0.000 2.349 86 G HA2 0.577 4.536 3.960 -0.001 0.000 0.294 86 G HA3 0.577 4.536 3.960 -0.001 0.000 0.294 86 G C -2.050 172.614 174.900 -0.394 0.000 1.380 86 G CA -0.302 44.660 45.100 -0.229 0.000 0.811 86 G HN 1.013 nan 8.290 nan 0.000 0.519 87 A N 0.714 123.381 122.820 -0.256 0.000 2.362 87 A HA 0.635 4.954 4.320 -0.001 0.000 0.276 87 A C 0.428 177.946 177.584 -0.111 0.000 1.153 87 A CA -0.392 51.528 52.037 -0.195 0.000 0.813 87 A CB -0.019 18.916 19.000 -0.107 0.000 1.081 87 A HN 1.079 nan 8.150 nan 0.000 0.507 88 N N 1.295 119.892 118.700 -0.171 0.000 2.404 88 N HA 0.654 5.394 4.740 -0.001 0.000 0.297 88 N C -1.074 174.356 175.510 -0.134 0.000 1.163 88 N CA -0.360 52.541 53.050 -0.248 0.000 0.864 88 N CB 1.577 39.734 38.487 -0.550 0.000 1.247 88 N HN 0.664 nan 8.380 nan 0.000 0.510 89 Y N -2.743 117.344 120.300 -0.355 0.000 2.553 89 Y HA 0.531 5.080 4.550 -0.001 0.000 0.347 89 Y C -0.665 175.013 175.900 -0.369 0.000 1.019 89 Y CA -1.047 56.927 58.100 -0.209 0.000 1.032 89 Y CB 1.064 39.514 38.460 -0.018 0.000 1.284 89 Y HN 0.399 nan 8.280 nan 0.000 0.466 90 Y N 0.303 120.633 120.300 0.051 0.000 2.607 90 Y HA 0.008 4.558 4.550 -0.001 0.000 0.276 90 Y C 2.102 178.035 175.900 0.055 0.000 1.117 90 Y CA 0.200 58.267 58.100 -0.054 0.000 1.273 90 Y CB -0.730 37.727 38.460 -0.005 0.000 1.282 90 Y HN 0.774 nan 8.280 nan 0.000 0.514 91 Y N 2.234 122.674 120.300 0.234 0.000 1.876 91 Y HA -0.402 4.147 4.550 -0.001 0.000 0.218 91 Y C 1.042 176.958 175.900 0.026 0.000 1.157 91 Y CA 2.132 60.319 58.100 0.145 0.000 1.004 91 Y CB -0.803 37.761 38.460 0.174 0.000 0.825 91 Y HN 0.231 nan 8.280 nan 0.000 0.532 92 Q N -0.621 119.109 119.800 -0.117 0.000 2.241 92 Q HA 0.195 4.534 4.340 -0.001 0.000 0.296 92 Q C -0.436 175.337 176.000 -0.378 0.000 0.889 92 Q CA -0.307 55.277 55.803 -0.365 0.000 1.089 92 Q CB 0.086 28.655 28.738 -0.281 0.000 1.195 92 Q HN 0.372 nan 8.270 nan 0.000 0.451 93 c N 1.374 119.710 118.600 -0.440 0.000 2.566 93 c HA 0.351 4.920 4.570 -0.001 0.000 0.393 93 c C -0.633 173.123 174.090 -0.557 0.000 1.309 93 c CA -0.139 55.940 56.329 -0.417 0.000 1.801 93 c CB -1.183 41.033 42.510 -0.489 0.000 2.493 93 c HN 0.406 nan 8.230 nan 0.000 0.575 94 Y N 6.079 126.361 120.300 -0.030 0.000 2.442 94 Y HA 0.787 5.336 4.550 -0.001 0.000 0.344 94 Y C -0.023 175.745 175.900 -0.219 0.000 0.976 94 Y CA -0.771 57.231 58.100 -0.162 0.000 1.040 94 Y CB 1.404 39.802 38.460 -0.104 0.000 1.228 94 Y HN 0.774 nan 8.280 nan 0.000 0.451 95 F N -0.388 119.281 119.950 -0.469 0.000 2.793 95 F HA 0.678 5.205 4.527 -0.001 0.000 0.316 95 F C -1.124 174.307 175.800 -0.615 0.000 1.147 95 F CA -0.884 56.535 58.000 -0.969 0.000 0.930 95 F CB 0.887 39.562 39.000 -0.541 0.000 1.277 95 F HN 0.456 nan 8.300 nan 0.000 0.443 112 T N 0.814 115.290 114.554 -0.130 0.000 2.906 112 T HA 0.686 5.036 4.350 -0.001 0.000 0.295 112 T C -1.185 173.185 174.700 -0.549 0.000 1.075 112 T CA -0.410 61.328 62.100 -0.603 0.000 1.005 112 T CB 1.090 69.279 68.868 -1.132 0.000 1.136 112 T HN 0.431 nan 8.240 nan 0.000 0.498 113 c N 3.363 121.448 118.600 -0.857 0.000 2.889 113 c HA 0.952 5.522 4.570 -0.001 0.000 0.307 113 c C -0.434 173.256 174.090 -0.667 0.000 1.251 113 c CA -0.759 55.086 56.329 -0.807 0.000 1.593 113 c CB 1.070 42.954 42.510 -1.043 0.000 2.104 113 c HN 1.079 nan 8.230 nan 0.000 0.476 114 M N 0.459 119.795 119.600 -0.440 0.000 2.949 114 M HA 0.668 5.148 4.480 -0.001 0.000 0.270 114 M C -2.292 173.795 176.300 -0.355 0.000 1.221 114 M CA -0.679 54.490 55.300 -0.218 0.000 0.818 114 M CB 1.600 34.050 32.600 -0.251 0.000 1.635 114 M HN 0.552 nan 8.290 nan 0.000 0.492 115 Y N 0.131 120.373 120.300 -0.098 0.000 2.485 115 Y HA 0.723 5.272 4.550 -0.001 0.000 0.345 115 Y C 1.037 176.780 175.900 -0.261 0.000 0.998 115 Y CA 0.501 58.495 58.100 -0.177 0.000 1.059 115 Y CB 1.933 40.352 38.460 -0.068 0.000 1.234 115 Y HN 1.134 nan 8.280 nan 0.000 0.461 116 G N 1.595 110.194 108.800 -0.335 0.000 2.652 116 G HA2 -0.080 3.879 3.960 -0.001 0.000 0.318 116 G HA3 -0.080 3.879 3.960 -0.001 0.000 0.318 116 G C 1.231 175.976 174.900 -0.259 0.000 1.295 116 G CA 0.896 45.802 45.100 -0.322 0.000 0.999 116 G HN 2.001 nan 8.290 nan 0.000 0.548 117 G N -2.492 106.225 108.800 -0.137 0.000 2.228 117 G HA2 0.057 4.016 3.960 -0.001 0.000 0.270 117 G HA3 0.057 4.016 3.960 -0.001 0.000 0.270 117 G C 1.279 176.099 174.900 -0.133 0.000 0.976 117 G CA 2.273 47.302 45.100 -0.118 0.000 0.636 117 G HN 2.459 nan 8.290 nan 0.000 0.542 118 V N -2.628 117.174 119.914 -0.186 0.000 3.083 118 V HA 0.910 5.029 4.120 -0.001 0.000 0.306 118 V C 0.314 176.256 176.094 -0.254 0.000 1.077 118 V CA 0.327 62.483 62.300 -0.240 0.000 1.073 118 V CB 1.836 33.502 31.823 -0.262 0.000 1.081 118 V HN 0.756 nan 8.190 nan 0.000 0.474 119 T N 1.000 115.464 114.554 -0.150 0.000 3.291 119 T HA 0.230 4.580 4.350 -0.001 0.000 0.344 119 T C -0.789 173.989 174.700 0.129 0.000 1.293 119 T CA -0.404 61.692 62.100 -0.005 0.000 1.108 119 T CB 1.405 70.284 68.868 0.019 0.000 1.231 119 T HN 1.016 nan 8.240 nan 0.000 0.474 120 E N 2.120 122.467 120.200 0.246 0.000 2.568 120 E HA -0.039 4.311 4.350 -0.001 0.000 0.262 120 E C 0.770 177.516 176.600 0.243 0.000 0.961 120 E CA 0.621 57.178 56.400 0.263 0.000 0.945 120 E CB 0.491 30.321 29.700 0.215 0.000 0.924 120 E HN 0.812 nan 8.360 nan 0.000 0.467 121 H N 3.773 122.924 119.070 0.136 0.000 2.284 121 H HA 0.054 4.610 4.556 -0.000 0.000 0.314 121 H C 0.031 175.399 175.328 0.067 0.000 1.058 121 H CA -0.062 56.047 56.048 0.102 0.000 1.394 121 H CB 0.466 30.305 29.762 0.129 0.000 1.431 121 H HN 0.352 nan 8.280 nan 0.000 0.537 122 N N 0.415 119.062 118.700 -0.089 0.000 2.412 122 N HA -0.021 4.718 4.740 -0.001 0.000 0.258 122 N C 0.976 176.444 175.510 -0.070 0.000 1.236 122 N CA 1.417 54.351 53.050 -0.193 0.000 0.882 122 N CB 0.977 39.387 38.487 -0.129 0.000 1.066 122 N HN 0.810 nan 8.380 nan 0.000 0.465 123 G N 2.759 111.509 108.800 -0.084 0.000 2.363 123 G HA2 -0.359 3.600 3.960 -0.001 0.000 0.238 123 G HA3 -0.359 3.600 3.960 -0.001 0.000 0.238 123 G C 0.818 175.711 174.900 -0.011 0.000 1.062 123 G CA 0.421 45.499 45.100 -0.035 0.000 0.629 123 G HN 0.621 nan 8.290 nan 0.000 0.514 124 N N 1.592 120.300 118.700 0.013 0.000 2.416 124 N HA 0.200 4.939 4.740 -0.001 0.000 0.215 124 N C 0.801 176.332 175.510 0.035 0.000 1.208 124 N CA 0.583 53.658 53.050 0.042 0.000 0.834 124 N CB -0.030 38.508 38.487 0.085 0.000 1.072 124 N HN 0.586 nan 8.380 nan 0.000 0.472 125 Q N -0.117 119.684 119.800 0.001 0.000 2.486 125 Q HA 0.617 4.956 4.340 -0.001 0.000 0.274 125 Q C -0.742 175.238 176.000 -0.034 0.000 1.076 125 Q CA -0.960 54.837 55.803 -0.012 0.000 0.872 125 Q CB 2.363 31.090 28.738 -0.018 0.000 1.383 125 Q HN 0.260 nan 8.270 nan 0.000 0.478 126 L N -2.974 118.215 121.223 -0.057 0.000 2.703 126 L HA 0.377 4.717 4.340 -0.001 0.000 0.257 126 L C -0.245 176.565 176.870 -0.100 0.000 0.923 126 L CA -0.768 54.034 54.840 -0.063 0.000 0.936 126 L CB 1.381 43.409 42.059 -0.051 0.000 1.482 126 L HN 0.412 nan 8.230 nan 0.000 0.432 127 D N 0.952 121.306 120.400 -0.076 0.000 2.149 127 D HA -0.064 4.576 4.640 -0.001 0.000 0.198 127 D C 0.138 176.367 176.300 -0.119 0.000 0.990 127 D CA 1.597 55.548 54.000 -0.083 0.000 0.839 127 D CB 0.449 41.226 40.800 -0.038 0.000 0.948 127 D HN 0.506 nan 8.370 nan 0.000 0.460 128 K N -0.106 120.236 120.400 -0.096 0.000 2.166 128 K HA 0.282 4.601 4.320 -0.001 0.000 0.245 128 K C -0.742 175.791 176.600 -0.112 0.000 0.967 128 K CA -0.672 55.578 56.287 -0.062 0.000 0.863 128 K CB 1.309 33.820 32.500 0.019 0.000 1.107 128 K HN -0.138 nan 8.250 nan 0.000 0.436 129 Y N 1.315 121.629 120.300 0.024 0.000 2.319 129 Y HA 0.139 4.689 4.550 -0.000 0.000 0.328 129 Y C 0.996 176.904 175.900 0.014 0.000 1.133 129 Y CA -0.119 57.994 58.100 0.022 0.000 1.265 129 Y CB 0.670 39.146 38.460 0.027 0.000 1.218 129 Y HN 0.198 nan 8.280 nan 0.000 0.508 130 R N 1.021 121.608 120.500 0.146 0.000 2.549 130 R HA 0.497 4.836 4.340 -0.001 0.000 0.267 130 R C -0.652 175.699 176.300 0.086 0.000 1.045 130 R CA -0.695 55.456 56.100 0.085 0.000 1.115 130 R CB 1.428 31.757 30.300 0.048 0.000 1.121 130 R HN 0.521 nan 8.270 nan 0.000 0.543 131 S N 1.336 117.063 115.700 0.044 0.000 2.478 131 S HA 0.482 4.951 4.470 -0.001 0.000 0.312 131 S C -0.254 174.338 174.600 -0.014 0.000 1.094 131 S CA -0.626 57.584 58.200 0.016 0.000 1.081 131 S CB 0.844 64.046 63.200 0.004 0.000 1.007 131 S HN 0.330 nan 8.310 nan 0.000 0.475 132 I N 3.124 123.674 120.570 -0.034 0.000 2.354 132 I HA 0.265 4.435 4.170 -0.001 0.000 0.292 132 I C 0.244 176.278 176.117 -0.137 0.000 0.989 132 I CA -0.510 60.750 61.300 -0.067 0.000 1.188 132 I CB 1.866 39.839 38.000 -0.045 0.000 1.342 132 I HN 0.424 nan 8.210 nan 0.000 0.457 133 T N 5.670 120.126 114.554 -0.163 0.000 2.884 133 T HA 0.318 4.668 4.350 -0.001 0.000 0.298 133 T C -0.061 174.414 174.700 -0.375 0.000 0.998 133 T CA -0.298 61.659 62.100 -0.238 0.000 1.124 133 T CB 1.359 70.119 68.868 -0.181 0.000 0.931 133 T HN 0.248 nan 8.240 nan 0.000 0.531 134 V N 4.792 124.362 119.914 -0.574 0.000 2.398 134 V HA 0.351 4.470 4.120 -0.001 0.000 0.282 134 V C 0.036 175.646 176.094 -0.806 0.000 1.014 134 V CA -0.841 60.967 62.300 -0.820 0.000 0.838 134 V CB 1.146 32.221 31.823 -1.247 0.000 1.018 134 V HN 0.736 nan 8.190 nan 0.000 0.432 135 R N 3.261 123.412 120.500 -0.581 0.000 2.229 135 R HA 0.619 4.958 4.340 -0.001 0.000 0.328 135 R C -0.819 175.168 176.300 -0.523 0.000 1.009 135 R CA -0.464 55.391 56.100 -0.409 0.000 0.864 135 R CB 1.816 31.940 30.300 -0.293 0.000 1.085 135 R HN 0.496 nan 8.270 nan 0.000 0.453 136 V N 5.292 125.075 119.914 -0.218 0.000 2.383 136 V HA 0.271 4.391 4.120 -0.001 0.000 0.275 136 V C -0.130 176.068 176.094 0.172 0.000 1.036 136 V CA -0.318 61.898 62.300 -0.140 0.000 0.889 136 V CB 0.718 32.564 31.823 0.037 0.000 0.985 136 V HN 0.687 nan 8.190 nan 0.000 0.459 137 F N 2.810 122.581 119.950 -0.299 0.000 2.309 137 F HA 0.394 4.920 4.527 -0.001 0.000 0.366 137 F C 0.584 176.342 175.800 -0.070 0.000 1.104 137 F CA -0.841 57.045 58.000 -0.190 0.000 1.179 137 F CB 1.090 39.936 39.000 -0.256 0.000 1.437 137 F HN 0.465 nan 8.300 nan 0.000 0.528 138 E N 3.246 123.534 120.200 0.146 0.000 2.052 138 E HA 0.080 4.430 4.350 -0.001 0.000 0.283 138 E C -0.318 176.351 176.600 0.115 0.000 1.071 138 E CA 0.173 56.663 56.400 0.150 0.000 0.851 138 E CB 0.050 29.859 29.700 0.181 0.000 1.066 138 E HN 0.370 nan 8.360 nan 0.000 0.396 139 D N 3.527 124.005 120.400 0.131 0.000 2.718 139 D HA -0.184 4.455 4.640 -0.001 0.000 0.242 139 D C 0.800 177.135 176.300 0.059 0.000 1.123 139 D CA 1.222 55.277 54.000 0.092 0.000 0.690 139 D CB -1.034 39.801 40.800 0.060 0.000 1.059 139 D HN 0.852 nan 8.370 nan 0.000 0.429 140 G N -0.599 108.261 108.800 0.100 0.000 2.189 140 G HA2 -0.363 3.596 3.960 -0.001 0.000 0.267 140 G HA3 -0.363 3.596 3.960 -0.001 0.000 0.267 140 G C 0.239 175.043 174.900 -0.160 0.000 0.975 140 G CA 0.896 46.014 45.100 0.031 0.000 0.644 140 G HN 0.333 nan 8.290 nan 0.000 0.537 141 K N 0.381 120.700 120.400 -0.135 0.000 2.274 141 K HA 0.388 4.707 4.320 -0.001 0.000 0.262 141 K C -0.356 176.106 176.600 -0.229 0.000 0.961 141 K CA -1.367 54.791 56.287 -0.215 0.000 0.833 141 K CB 1.332 33.774 32.500 -0.098 0.000 1.102 141 K HN 0.154 nan 8.250 nan 0.000 0.436 142 N N 3.518 121.987 118.700 -0.386 0.000 2.549 142 N HA 0.047 4.786 4.740 -0.001 0.000 0.267 142 N C 0.083 175.580 175.510 -0.023 0.000 1.182 142 N CA 0.129 53.079 53.050 -0.166 0.000 1.019 142 N CB -0.127 38.235 38.487 -0.210 0.000 1.380 142 N HN 0.531 nan 8.380 nan 0.000 0.505 143 L N 1.711 122.954 121.223 0.034 0.000 2.607 143 L HA 0.305 4.645 4.340 -0.001 0.000 0.228 143 L C -0.334 176.581 176.870 0.076 0.000 1.123 143 L CA 0.021 54.886 54.840 0.042 0.000 0.890 143 L CB 0.221 42.306 42.059 0.043 0.000 1.103 143 L HN 0.418 nan 8.230 nan 0.000 0.468 144 L N -1.254 120.035 121.223 0.111 0.000 2.614 144 L HA 0.431 4.771 4.340 -0.001 0.000 0.264 144 L C -1.148 175.825 176.870 0.171 0.000 0.940 144 L CA 0.099 55.037 54.840 0.163 0.000 0.903 144 L CB 2.084 44.270 42.059 0.212 0.000 1.306 144 L HN -0.278 nan 8.230 nan 0.000 0.410 145 S N 4.628 120.418 115.700 0.149 0.000 2.502 145 S HA 0.924 5.393 4.470 -0.001 0.000 0.304 145 S C -1.105 173.560 174.600 0.109 0.000 1.097 145 S CA -0.357 57.850 58.200 0.012 0.000 1.045 145 S CB 1.018 64.203 63.200 -0.025 0.000 1.019 145 S HN 0.531 nan 8.310 nan 0.000 0.481 146 F N -0.256 119.611 119.950 -0.139 0.000 2.711 146 F HA 0.727 5.254 4.527 -0.001 0.000 0.313 146 F C -1.236 174.414 175.800 -0.249 0.000 1.141 146 F CA -1.176 56.695 58.000 -0.214 0.000 0.941 146 F CB 0.815 39.593 39.000 -0.371 0.000 1.349 146 F HN 0.216 nan 8.300 nan 0.000 0.464 147 D N 1.370 121.747 120.400 -0.039 0.000 2.198 147 D HA 0.587 5.226 4.640 -0.001 0.000 0.247 147 D C -0.778 175.488 176.300 -0.057 0.000 1.010 147 D CA -0.267 53.673 54.000 -0.100 0.000 0.880 147 D CB 2.414 43.176 40.800 -0.063 0.000 1.209 147 D HN 0.679 nan 8.370 nan 0.000 0.451 148 V N -0.796 119.082 119.914 -0.061 0.000 2.680 148 V HA 0.663 4.782 4.120 -0.001 0.000 0.309 148 V C -0.593 175.500 176.094 -0.001 0.000 1.052 148 V CA -0.887 61.403 62.300 -0.017 0.000 0.908 148 V CB 1.826 33.658 31.823 0.015 0.000 1.001 148 V HN 0.221 nan 8.190 nan 0.000 0.431 149 Q N 1.272 121.081 119.800 0.014 0.000 2.241 149 Q HA 0.878 5.218 4.340 -0.001 0.000 0.262 149 Q C -0.171 175.904 176.000 0.125 0.000 1.014 149 Q CA -0.201 55.637 55.803 0.060 0.000 0.885 149 Q CB 1.879 30.608 28.738 -0.015 0.000 1.311 149 Q HN 1.126 nan 8.270 nan 0.000 0.461 150 T N 0.292 114.990 114.554 0.241 0.000 2.977 150 T HA 0.382 4.731 4.350 -0.001 0.000 0.345 150 T C -1.367 173.451 174.700 0.197 0.000 1.562 150 T CA -0.730 61.499 62.100 0.215 0.000 1.090 150 T CB 0.457 69.363 68.868 0.062 0.000 1.383 150 T HN 0.750 nan 8.240 nan 0.000 0.484 151 N N 2.495 121.228 118.700 0.055 0.000 2.401 151 N HA 0.231 4.970 4.740 -0.001 0.000 0.264 151 N C -0.670 174.795 175.510 -0.075 0.000 1.238 151 N CA -0.567 52.377 53.050 -0.176 0.000 0.889 151 N CB 0.246 38.396 38.487 -0.562 0.000 1.196 151 N HN 0.516 nan 8.380 nan 0.000 0.511 152 K N 0.495 120.887 120.400 -0.014 0.000 2.345 152 K HA 0.352 4.672 4.320 -0.001 0.000 0.255 152 K C 0.490 177.097 176.600 0.012 0.000 0.934 152 K CA -0.745 55.545 56.287 0.006 0.000 0.801 152 K CB 2.595 35.104 32.500 0.015 0.000 1.137 152 K HN -0.151 nan 8.250 nan 0.000 0.424 153 K N 1.425 121.834 120.400 0.015 0.000 2.032 153 K HA -0.125 4.194 4.320 -0.001 0.000 0.209 153 K C 0.276 176.893 176.600 0.029 0.000 1.048 153 K CA 1.412 57.710 56.287 0.019 0.000 0.927 153 K CB 0.106 32.617 32.500 0.018 0.000 0.712 153 K HN 0.305 nan 8.250 nan 0.000 0.441 154 K N 1.156 121.577 120.400 0.036 0.000 2.358 154 K HA 0.246 4.566 4.320 -0.001 0.000 0.260 154 K C -1.236 175.385 176.600 0.035 0.000 0.956 154 K CA -0.452 55.860 56.287 0.043 0.000 0.834 154 K CB 1.801 34.333 32.500 0.054 0.000 1.102 154 K HN -0.186 nan 8.250 nan 0.000 0.431 155 V N 1.187 121.119 119.914 0.029 0.000 2.919 155 V HA 0.453 4.572 4.120 -0.001 0.000 0.316 155 V C 0.266 176.365 176.094 0.008 0.000 1.077 155 V CA -1.129 61.173 62.300 0.004 0.000 0.977 155 V CB 1.563 33.385 31.823 -0.001 0.000 1.039 155 V HN 0.909 nan 8.190 nan 0.000 0.441 156 T N -0.077 114.463 114.554 -0.023 0.000 2.904 156 T HA 0.539 4.889 4.350 -0.001 0.000 0.290 156 T C 1.207 175.904 174.700 -0.006 0.000 1.018 156 T CA 0.117 62.208 62.100 -0.015 0.000 1.075 156 T CB 1.538 70.381 68.868 -0.041 0.000 0.986 156 T HN 1.024 nan 8.240 nan 0.000 0.523 157 A N 0.699 123.518 122.820 -0.001 0.000 1.930 157 A HA -0.099 4.221 4.320 -0.001 0.000 0.217 157 A C 2.398 180.034 177.584 0.087 0.000 1.175 157 A CA 1.702 53.697 52.037 -0.071 0.000 0.627 157 A CB -1.062 17.870 19.000 -0.114 0.000 0.815 157 A HN 1.005 nan 8.150 nan 0.000 0.443 158 Q N -0.240 119.551 119.800 -0.015 0.000 2.077 158 Q HA -0.284 4.055 4.340 -0.001 0.000 0.206 158 Q C 2.059 178.023 176.000 -0.060 0.000 0.989 158 Q CA 2.136 57.743 55.803 -0.327 0.000 0.853 158 Q CB -0.237 28.047 28.738 -0.757 0.000 0.907 158 Q HN 0.794 nan 8.270 nan 0.000 0.418 159 E N -0.057 120.104 120.200 -0.065 0.000 2.058 159 E HA -0.208 4.142 4.350 -0.001 0.000 0.194 159 E C 2.134 178.724 176.600 -0.016 0.000 0.997 159 E CA 1.331 57.589 56.400 -0.236 0.000 0.801 159 E CB -0.129 29.177 29.700 -0.657 0.000 0.746 159 E HN 0.464 nan 8.360 nan 0.000 0.450 160 L N 0.830 122.106 121.223 0.088 0.000 2.017 160 L HA -0.188 4.151 4.340 -0.001 0.000 0.208 160 L C 2.568 179.637 176.870 0.332 0.000 1.073 160 L CA 1.290 56.259 54.840 0.216 0.000 0.745 160 L CB -0.632 41.635 42.059 0.347 0.000 0.894 160 L HN 0.242 nan 8.230 nan 0.000 0.432 161 D N -0.205 120.484 120.400 0.482 0.000 2.104 161 D HA -0.285 4.354 4.640 -0.001 0.000 0.194 161 D C 2.066 178.653 176.300 0.477 0.000 0.994 161 D CA 1.531 55.865 54.000 0.557 0.000 0.830 161 D CB -0.145 41.098 40.800 0.740 0.000 0.959 161 D HN 0.334 nan 8.370 nan 0.000 0.452 162 Y N 0.936 121.486 120.300 0.416 0.000 2.145 162 Y HA -0.143 4.406 4.550 -0.001 0.000 0.286 162 Y C 2.302 178.447 175.900 0.409 0.000 1.145 162 Y CA 1.524 59.919 58.100 0.493 0.000 1.148 162 Y CB -0.449 38.231 38.460 0.367 0.000 0.981 162 Y HN -0.015 nan 8.280 nan 0.000 0.507 163 L N -0.717 120.682 121.223 0.293 0.000 2.046 163 L HA -0.255 4.084 4.340 -0.001 0.000 0.208 163 L C 2.348 179.325 176.870 0.179 0.000 1.077 163 L CA 1.906 56.869 54.840 0.205 0.000 0.747 163 L CB -0.990 41.188 42.059 0.198 0.000 0.896 163 L HN 0.249 nan 8.230 nan 0.000 0.432 164 T N -0.643 114.027 114.554 0.193 0.000 2.674 164 T HA -0.157 4.192 4.350 -0.001 0.000 0.265 164 T C 1.985 176.806 174.700 0.203 0.000 1.039 164 T CA 1.175 63.413 62.100 0.231 0.000 1.150 164 T CB -0.216 68.716 68.868 0.106 0.000 0.864 164 T HN 0.298 nan 8.240 nan 0.000 0.427 165 R N 0.225 120.798 120.500 0.121 0.000 2.096 165 R HA -0.087 4.252 4.340 -0.001 0.000 0.235 165 R C 2.431 178.797 176.300 0.110 0.000 1.127 165 R CA 1.296 57.427 56.100 0.051 0.000 0.968 165 R CB -0.618 29.616 30.300 -0.111 0.000 0.861 165 R HN 0.626 nan 8.270 nan 0.000 0.440 166 H N -0.382 118.650 119.070 -0.064 0.000 2.387 166 H HA -0.197 4.358 4.556 -0.001 0.000 0.299 166 H C 1.805 177.121 175.328 -0.019 0.000 1.090 166 H CA 1.443 57.429 56.048 -0.104 0.000 1.332 166 H CB 0.065 29.626 29.762 -0.335 0.000 1.386 166 H HN 0.205 nan 8.280 nan 0.000 0.516 167 Y N 1.094 121.285 120.300 -0.182 0.000 2.200 167 Y HA -0.153 4.397 4.550 -0.001 0.000 0.290 167 Y C 2.402 178.109 175.900 -0.322 0.000 1.137 167 Y CA 1.278 59.168 58.100 -0.350 0.000 1.163 167 Y CB -0.204 37.977 38.460 -0.465 0.000 0.988 167 Y HN 0.142 nan 8.280 nan 0.000 0.518 168 L N -0.653 120.522 121.223 -0.081 0.000 2.217 168 L HA -0.123 4.216 4.340 -0.001 0.000 0.211 168 L C 2.453 179.243 176.870 -0.133 0.000 1.107 168 L CA 1.082 55.843 54.840 -0.131 0.000 0.783 168 L CB -0.684 41.323 42.059 -0.087 0.000 0.919 168 L HN 0.287 nan 8.230 nan 0.000 0.442 169 V N -2.634 117.249 119.914 -0.052 0.000 2.871 169 V HA -0.117 4.002 4.120 -0.001 0.000 0.256 169 V C 2.122 178.197 176.094 -0.032 0.000 1.082 169 V CA 1.202 63.514 62.300 0.021 0.000 1.105 169 V CB -0.364 31.575 31.823 0.194 0.000 0.713 169 V HN 0.385 nan 8.190 nan 0.000 0.473 170 K N 0.524 120.837 120.400 -0.145 0.000 2.202 170 K HA 0.162 4.481 4.320 -0.001 0.000 0.201 170 K C 1.628 178.076 176.600 -0.253 0.000 1.051 170 K CA 1.232 57.404 56.287 -0.191 0.000 0.977 170 K CB -0.084 32.247 32.500 -0.280 0.000 0.792 170 K HN 0.549 nan 8.250 nan 0.000 0.469 171 N N 0.197 118.668 118.700 -0.381 0.000 2.282 171 N HA 0.016 4.755 4.740 -0.001 0.000 0.185 171 N C 1.016 176.406 175.510 -0.200 0.000 1.099 171 N CA 0.417 53.248 53.050 -0.364 0.000 0.878 171 N CB 0.564 38.663 38.487 -0.647 0.000 0.993 171 N HN -0.089 nan 8.380 nan 0.000 0.481 172 K N 0.779 121.092 120.400 -0.145 0.000 2.477 172 K HA 0.224 4.543 4.320 -0.001 0.000 0.208 172 K C -0.378 176.256 176.600 0.056 0.000 1.117 172 K CA 0.042 56.312 56.287 -0.028 0.000 1.039 172 K CB 0.613 33.085 32.500 -0.048 0.000 0.937 172 K HN -0.202 nan 8.250 nan 0.000 0.570 173 K N 0.085 120.491 120.400 0.010 0.000 3.071 173 K HA -0.199 4.120 4.320 -0.001 0.000 0.265 173 K C 0.683 177.333 176.600 0.082 0.000 1.060 173 K CA 0.533 56.855 56.287 0.058 0.000 0.767 173 K CB -1.492 31.051 32.500 0.070 0.000 1.241 173 K HN 0.118 nan 8.250 nan 0.000 0.486 174 L N -0.176 121.018 121.223 -0.048 0.000 2.021 174 L HA -0.169 4.170 4.340 -0.001 0.000 0.215 174 L C 0.384 177.045 176.870 -0.348 0.000 1.074 174 L CA 1.979 56.641 54.840 -0.296 0.000 0.760 174 L CB -0.085 41.670 42.059 -0.507 0.000 0.889 174 L HN 0.341 nan 8.230 nan 0.000 0.433 175 Y N 0.166 120.495 120.300 0.048 0.000 2.426 175 Y HA 0.346 4.895 4.550 -0.001 0.000 0.325 175 Y C 0.361 176.308 175.900 0.078 0.000 0.989 175 Y CA -1.144 56.984 58.100 0.047 0.000 1.284 175 Y CB 0.454 38.922 38.460 0.013 0.000 1.104 175 Y HN 0.252 nan 8.280 nan 0.000 0.481 176 E N 1.326 121.658 120.200 0.220 0.000 2.622 176 E HA 0.127 4.476 4.350 -0.001 0.000 0.255 176 E C 0.457 177.192 176.600 0.225 0.000 1.313 176 E CA -0.630 55.891 56.400 0.202 0.000 1.011 176 E CB 0.800 30.596 29.700 0.161 0.000 1.173 176 E HN 0.532 nan 8.360 nan 0.000 0.601 177 F N 0.596 120.602 119.950 0.093 0.000 2.134 177 F HA -0.157 4.370 4.527 -0.001 0.000 0.299 177 F C 1.946 177.796 175.800 0.083 0.000 1.097 177 F CA 2.172 60.221 58.000 0.081 0.000 1.264 177 F CB -0.147 38.888 39.000 0.058 0.000 1.001 177 F HN 0.537 nan 8.300 nan 0.000 0.479 178 N N -0.971 117.842 118.700 0.188 0.000 2.245 178 N HA 0.018 4.757 4.740 -0.001 0.000 0.185 178 N C 0.700 176.248 175.510 0.064 0.000 1.036 178 N CA 1.147 54.246 53.050 0.082 0.000 0.857 178 N CB 0.011 38.594 38.487 0.159 0.000 1.015 178 N HN 0.343 nan 8.380 nan 0.000 0.436 179 N N -2.189 116.579 118.700 0.114 0.000 3.643 179 N HA 0.395 5.135 4.740 -0.001 0.000 0.336 179 N C -2.031 173.574 175.510 0.158 0.000 1.559 179 N CA -0.292 52.844 53.050 0.143 0.000 0.644 179 N CB 1.244 39.798 38.487 0.112 0.000 2.909 179 N HN 0.144 nan 8.380 nan 0.000 0.592 180 S N -0.714 115.073 115.700 0.144 0.000 2.547 180 S HA 0.525 4.994 4.470 -0.001 0.000 0.281 180 S C -2.681 171.978 174.600 0.099 0.000 1.118 180 S CA -1.082 57.205 58.200 0.146 0.000 0.947 180 S CB 2.334 65.624 63.200 0.151 0.000 1.053 180 S HN 0.337 nan 8.310 nan 0.000 0.482 181 P HA 0.131 nan 4.420 nan 0.000 0.242 181 P C -1.043 175.972 177.300 -0.474 0.000 1.198 181 P CA 0.861 63.847 63.100 -0.190 0.000 0.756 181 P CB -0.433 31.121 31.700 -0.243 0.000 0.911 182 Y N -2.019 118.272 120.300 -0.015 0.000 2.499 182 Y HA 0.307 4.856 4.550 -0.001 0.000 0.347 182 Y C 1.500 177.408 175.900 0.014 0.000 0.987 182 Y CA -1.018 57.076 58.100 -0.010 0.000 1.044 182 Y CB 1.348 39.784 38.460 -0.040 0.000 1.245 182 Y HN -0.330 nan 8.280 nan 0.000 0.461 183 E N 1.267 121.562 120.200 0.159 0.000 2.011 183 E HA -0.010 4.339 4.350 -0.001 0.000 0.191 183 E C 0.284 176.970 176.600 0.143 0.000 0.979 183 E CA 1.502 57.977 56.400 0.125 0.000 0.822 183 E CB -0.106 29.650 29.700 0.094 0.000 0.782 183 E HN 0.672 nan 8.360 nan 0.000 0.459 184 T N -2.231 112.409 114.554 0.143 0.000 2.932 184 T HA 0.792 5.142 4.350 -0.001 0.000 0.289 184 T C 0.053 174.835 174.700 0.137 0.000 1.039 184 T CA -0.452 61.730 62.100 0.137 0.000 1.024 184 T CB 1.815 70.759 68.868 0.126 0.000 1.090 184 T HN 0.279 nan 8.240 nan 0.000 0.496 185 G N 0.926 109.808 108.800 0.136 0.000 2.742 185 G HA2 0.621 4.580 3.960 -0.001 0.000 0.296 185 G HA3 0.621 4.580 3.960 -0.001 0.000 0.296 185 G C -1.853 173.186 174.900 0.232 0.000 1.436 185 G CA -1.038 44.124 45.100 0.103 0.000 0.928 185 G HN 1.242 nan 8.290 nan 0.000 0.520 186 Y N 0.281 120.610 120.300 0.048 0.000 2.442 186 Y HA 0.730 5.279 4.550 -0.001 0.000 0.330 186 Y C -1.390 174.593 175.900 0.137 0.000 1.100 186 Y CA -1.609 56.574 58.100 0.139 0.000 1.034 186 Y CB 1.490 39.983 38.460 0.055 0.000 1.285 186 Y HN 0.648 nan 8.280 nan 0.000 0.440 187 I N 6.213 126.952 120.570 0.282 0.000 2.336 187 I HA 0.439 4.608 4.170 -0.001 0.000 0.292 187 I C -1.029 175.153 176.117 0.108 0.000 0.991 187 I CA -0.664 60.658 61.300 0.037 0.000 1.227 187 I CB 0.837 38.847 38.000 0.018 0.000 1.366 187 I HN 0.899 nan 8.210 nan 0.000 0.466 188 K N 6.296 126.622 120.400 -0.123 0.000 2.259 188 K HA 0.527 4.846 4.320 -0.001 0.000 0.249 188 K C -1.914 174.373 176.600 -0.522 0.000 0.942 188 K CA -0.631 55.612 56.287 -0.072 0.000 0.816 188 K CB 1.781 34.399 32.500 0.196 0.000 1.155 188 K HN 0.335 nan 8.250 nan 0.000 0.428 189 F N 2.130 121.759 119.950 -0.534 0.000 2.469 189 F HA 0.511 5.038 4.527 -0.001 0.000 0.332 189 F C -0.157 175.406 175.800 -0.395 0.000 1.103 189 F CA -0.961 56.698 58.000 -0.568 0.000 0.979 189 F CB 1.462 39.879 39.000 -0.970 0.000 1.137 189 F HN 0.307 nan 8.300 nan 0.000 0.463 190 I N 2.008 122.533 120.570 -0.075 0.000 2.465 190 I HA 0.376 4.545 4.170 -0.001 0.000 0.291 190 I C -0.787 175.347 176.117 0.029 0.000 1.014 190 I CA -0.439 60.850 61.300 -0.018 0.000 1.093 190 I CB 2.128 40.103 38.000 -0.041 0.000 1.267 190 I HN 0.608 nan 8.210 nan 0.000 0.431 191 E N 6.434 126.673 120.200 0.065 0.000 2.642 191 E HA 0.253 4.603 4.350 -0.001 0.000 0.284 191 E C -0.179 176.460 176.600 0.065 0.000 1.039 191 E CA -0.299 56.146 56.400 0.074 0.000 0.777 191 E CB 0.432 30.202 29.700 0.116 0.000 1.473 191 E HN 0.711 nan 8.360 nan 0.000 0.388 192 N N 2.253 120.980 118.700 0.044 0.000 1.973 192 N HA -0.380 4.359 4.740 -0.001 0.000 0.147 192 N C 0.982 176.520 175.510 0.046 0.000 0.310 192 N CA 2.679 55.752 53.050 0.038 0.000 1.408 192 N CB -0.572 37.936 38.487 0.035 0.000 1.306 192 N HN 0.620 nan 8.380 nan 0.000 0.413 193 E N 0.927 121.158 120.200 0.050 0.000 2.016 193 E HA 0.010 4.359 4.350 -0.001 0.000 0.190 193 E C 0.832 177.476 176.600 0.072 0.000 0.985 193 E CA 0.401 56.833 56.400 0.053 0.000 0.802 193 E CB -0.121 29.607 29.700 0.047 0.000 0.762 193 E HN 0.359 nan 8.360 nan 0.000 0.448 194 N N 0.924 119.679 118.700 0.091 0.000 2.503 194 N HA 0.048 4.787 4.740 -0.001 0.000 0.267 194 N C -1.110 174.496 175.510 0.161 0.000 1.214 194 N CA 0.286 53.417 53.050 0.134 0.000 0.959 194 N CB 1.322 39.904 38.487 0.158 0.000 1.142 194 N HN 0.036 nan 8.380 nan 0.000 0.455 195 S N 2.110 117.934 115.700 0.207 0.000 2.584 195 S HA 0.466 4.936 4.470 -0.001 0.000 0.282 195 S C -1.075 173.675 174.600 0.249 0.000 1.138 195 S CA -0.942 57.356 58.200 0.163 0.000 0.987 195 S CB -0.717 62.547 63.200 0.106 0.000 1.137 195 S HN 0.405 nan 8.310 nan 0.000 0.457 196 F N 1.830 121.847 119.950 0.113 0.000 2.611 196 F HA 1.023 5.549 4.527 -0.001 0.000 0.324 196 F C -0.550 175.316 175.800 0.110 0.000 1.061 196 F CA -1.086 56.925 58.000 0.018 0.000 0.954 196 F CB 0.999 39.891 39.000 -0.181 0.000 1.301 196 F HN 0.729 nan 8.300 nan 0.000 0.482 197 W N 0.351 121.657 121.300 0.011 0.000 3.047 197 W HA 0.709 5.369 4.660 -0.001 0.000 0.341 197 W C -2.750 173.740 176.519 -0.048 0.000 1.225 197 W CA -1.884 55.452 57.345 -0.015 0.000 1.150 197 W CB 0.812 30.366 29.460 0.157 0.000 1.470 197 W HN 0.729 nan 8.180 nan 0.000 0.578 198 Y N 0.686 121.251 120.300 0.442 0.000 2.512 198 Y HA 0.160 4.710 4.550 -0.001 0.000 0.348 198 Y C 0.011 176.223 175.900 0.520 0.000 0.990 198 Y CA -1.070 57.116 58.100 0.143 0.000 1.033 198 Y CB 2.175 40.745 38.460 0.183 0.000 1.259 198 Y HN 0.260 nan 8.280 nan 0.000 0.461 199 D N 3.624 124.336 120.400 0.521 0.000 2.352 199 D HA 0.034 4.673 4.640 -0.001 0.000 0.245 199 D C 0.347 176.865 176.300 0.364 0.000 1.224 199 D CA 0.064 54.364 54.000 0.499 0.000 0.879 199 D CB 1.005 41.935 40.800 0.216 0.000 1.057 199 D HN 0.703 nan 8.370 nan 0.000 0.491 200 M N 3.940 123.756 119.600 0.360 0.000 2.682 200 M HA 0.018 4.498 4.480 -0.001 0.000 0.235 200 M C -0.597 175.835 176.300 0.219 0.000 1.114 200 M CA 0.519 56.005 55.300 0.310 0.000 1.053 200 M CB 0.057 32.785 32.600 0.213 0.000 1.599 200 M HN 0.241 nan 8.290 nan 0.000 0.520 201 M N 1.343 121.016 119.600 0.121 0.000 2.602 201 M HA 0.540 5.019 4.480 -0.001 0.000 0.312 201 M C -2.481 173.781 176.300 -0.062 0.000 1.181 201 M CA -2.628 52.695 55.300 0.038 0.000 0.910 201 M CB 1.160 33.804 32.600 0.074 0.000 1.723 201 M HN -0.157 nan 8.290 nan 0.000 0.459 202 P HA 0.268 nan 4.420 nan 0.000 0.272 202 P C -0.882 176.511 177.300 0.154 0.000 1.223 202 P CA -0.302 62.612 63.100 -0.309 0.000 0.784 202 P CB 0.489 31.520 31.700 -1.115 0.000 0.923 203 A N 4.286 127.301 122.820 0.325 0.000 2.386 203 A HA 0.442 4.761 4.320 -0.001 0.000 0.248 203 A C -2.073 175.640 177.584 0.215 0.000 1.082 203 A CA -1.408 50.789 52.037 0.267 0.000 0.789 203 A CB -1.429 17.656 19.000 0.141 0.000 1.025 203 A HN 0.414 nan 8.150 nan 0.000 0.490 204 P HA 0.392 nan 4.420 nan 0.000 0.264 204 P C 0.339 177.760 177.300 0.202 0.000 1.183 204 P CA 1.335 64.540 63.100 0.175 0.000 0.763 204 P CB 0.613 32.361 31.700 0.079 0.000 0.807 205 G N 2.010 110.949 108.800 0.232 0.000 2.339 205 G HA2 0.053 4.012 3.960 -0.001 0.000 0.302 205 G HA3 0.053 4.012 3.960 -0.001 0.000 0.302 205 G C -0.417 174.542 174.900 0.099 0.000 1.425 205 G CA -0.510 44.696 45.100 0.177 0.000 0.899 205 G HN 0.377 nan 8.290 nan 0.000 0.619 206 D N -0.531 119.898 120.400 0.049 0.000 2.349 206 D HA 0.195 4.834 4.640 -0.001 0.000 0.224 206 D C 0.714 177.024 176.300 0.017 0.000 1.029 206 D CA 1.024 55.005 54.000 -0.033 0.000 0.879 206 D CB 0.023 40.818 40.800 -0.009 0.000 0.906 206 D HN 0.404 nan 8.370 nan 0.000 0.528 207 K N -0.687 119.822 120.400 0.183 0.000 2.536 207 K HA 0.294 4.613 4.320 -0.001 0.000 0.269 207 K C -1.699 175.205 176.600 0.508 0.000 0.965 207 K CA -0.973 55.492 56.287 0.297 0.000 0.860 207 K CB 1.961 34.574 32.500 0.187 0.000 1.423 207 K HN -0.120 nan 8.250 nan 0.000 0.438 208 F N 2.233 122.362 119.950 0.299 0.000 2.460 208 F HA 0.242 4.768 4.527 -0.001 0.000 0.341 208 F C -0.656 175.217 175.800 0.122 0.000 1.130 208 F CA -0.937 57.150 58.000 0.145 0.000 0.962 208 F CB 1.094 40.089 39.000 -0.009 0.000 1.171 208 F HN 0.344 nan 8.300 nan 0.000 0.436 209 D N 5.999 126.090 120.400 -0.515 0.000 2.441 209 D HA 0.090 4.729 4.640 -0.001 0.000 0.221 209 D C 0.732 176.522 176.300 -0.851 0.000 1.156 209 D CA 0.211 53.944 54.000 -0.444 0.000 0.896 209 D CB 1.073 41.735 40.800 -0.231 0.000 1.028 209 D HN 0.798 nan 8.370 nan 0.000 0.509 210 Q N 1.396 120.777 119.800 -0.698 0.000 2.096 210 Q HA -0.165 4.175 4.340 -0.001 0.000 0.204 210 Q C 1.905 177.611 176.000 -0.489 0.000 0.982 210 Q CA 1.241 56.726 55.803 -0.531 0.000 0.850 210 Q CB -0.022 28.678 28.738 -0.062 0.000 0.901 210 Q HN 0.379 nan 8.270 nan 0.000 0.422 211 S N 0.339 115.665 115.700 -0.623 0.000 2.359 211 S HA -0.168 4.301 4.470 -0.001 0.000 0.224 211 S C 1.840 176.233 174.600 -0.345 0.000 1.035 211 S CA 1.155 58.921 58.200 -0.723 0.000 1.018 211 S CB 0.041 62.935 63.200 -0.510 0.000 0.876 211 S HN 0.174 nan 8.310 nan 0.000 0.448 212 K N -0.207 120.017 120.400 -0.293 0.000 2.097 212 K HA -0.055 4.264 4.320 -0.001 0.000 0.205 212 K C 1.920 178.356 176.600 -0.273 0.000 1.050 212 K CA 1.148 57.289 56.287 -0.244 0.000 0.938 212 K CB -0.677 31.721 32.500 -0.169 0.000 0.718 212 K HN 0.623 nan 8.250 nan 0.000 0.442 213 Y N 1.146 121.226 120.300 -0.367 0.000 2.163 213 Y HA -0.162 4.388 4.550 -0.001 0.000 0.288 213 Y C 1.830 177.528 175.900 -0.337 0.000 1.136 213 Y CA 1.039 58.984 58.100 -0.258 0.000 1.147 213 Y CB -0.179 38.225 38.460 -0.094 0.000 0.987 213 Y HN -0.138 nan 8.280 nan 0.000 0.509 214 L N 0.387 121.442 121.223 -0.280 0.000 2.353 214 L HA -0.198 4.141 4.340 -0.001 0.000 0.220 214 L C 2.398 178.814 176.870 -0.758 0.000 1.133 214 L CA 1.499 56.152 54.840 -0.311 0.000 0.798 214 L CB -1.328 40.789 42.059 0.095 0.000 0.922 214 L HN 0.465 nan 8.230 nan 0.000 0.445 215 M N -0.652 118.293 119.600 -1.092 0.000 2.279 215 M HA -0.263 4.217 4.480 -0.001 0.000 0.264 215 M C 2.217 178.013 176.300 -0.841 0.000 1.062 215 M CA 1.416 55.837 55.300 -1.465 0.000 1.099 215 M CB -0.047 32.005 32.600 -0.913 0.000 1.394 215 M HN 0.365 nan 8.290 nan 0.000 0.426 216 M N -1.612 117.517 119.600 -0.784 0.000 2.195 216 M HA -0.211 4.269 4.480 -0.001 0.000 0.260 216 M C 0.971 176.935 176.300 -0.561 0.000 1.066 216 M CA 1.808 56.694 55.300 -0.691 0.000 1.089 216 M CB -1.367 30.688 32.600 -0.907 0.000 1.377 216 M HN 0.227 nan 8.290 nan 0.000 0.411 217 Y N 2.126 122.169 120.300 -0.428 0.000 2.553 217 Y HA 0.022 4.572 4.550 -0.001 0.000 0.303 217 Y C 2.145 177.960 175.900 -0.141 0.000 1.194 217 Y CA -0.150 57.800 58.100 -0.251 0.000 1.305 217 Y CB -0.786 37.578 38.460 -0.160 0.000 1.045 217 Y HN 0.541 nan 8.280 nan 0.000 0.514 218 N N 0.555 119.220 118.700 -0.057 0.000 2.457 218 N HA -0.157 4.583 4.740 -0.001 0.000 0.180 218 N C 0.830 176.396 175.510 0.093 0.000 1.050 218 N CA 1.389 54.464 53.050 0.042 0.000 0.906 218 N CB -0.399 38.101 38.487 0.021 0.000 0.968 218 N HN 0.439 nan 8.380 nan 0.000 0.445 219 D N -0.476 119.953 120.400 0.048 0.000 2.349 219 D HA -0.071 4.569 4.640 -0.001 0.000 0.224 219 D C -0.015 176.357 176.300 0.121 0.000 1.029 219 D CA -0.197 53.848 54.000 0.076 0.000 0.879 219 D CB -1.003 39.794 40.800 -0.005 0.000 0.906 219 D HN 0.127 nan 8.370 nan 0.000 0.528 220 N N 0.078 118.858 118.700 0.133 0.000 2.708 220 N HA -0.186 4.554 4.740 -0.001 0.000 0.249 220 N C -0.744 174.809 175.510 0.072 0.000 1.097 220 N CA 0.474 53.603 53.050 0.131 0.000 0.710 220 N CB -0.672 37.977 38.487 0.269 0.000 1.032 220 N HN 0.106 nan 8.380 nan 0.000 0.551 221 K N 0.252 120.664 120.400 0.019 0.000 2.530 221 K HA -0.008 4.311 4.320 -0.001 0.000 0.280 221 K C 0.474 177.060 176.600 -0.024 0.000 1.004 221 K CA 0.945 57.193 56.287 -0.065 0.000 1.071 221 K CB 0.156 32.543 32.500 -0.187 0.000 0.876 221 K HN 0.379 nan 8.250 nan 0.000 0.487 222 M N 2.039 121.631 119.600 -0.014 0.000 2.662 222 M HA 0.430 4.909 4.480 -0.001 0.000 0.310 222 M C -0.517 175.810 176.300 0.044 0.000 1.204 222 M CA -1.100 54.215 55.300 0.025 0.000 0.891 222 M CB 2.223 34.854 32.600 0.050 0.000 1.732 222 M HN 0.354 nan 8.290 nan 0.000 0.467 223 V N -2.988 116.967 119.914 0.067 0.000 3.181 223 V HA 0.572 4.691 4.120 -0.001 0.000 0.308 223 V C -1.280 174.859 176.094 0.074 0.000 1.214 223 V CA -0.983 61.374 62.300 0.095 0.000 1.053 223 V CB 2.032 33.944 31.823 0.148 0.000 1.069 223 V HN 0.772 nan 8.190 nan 0.000 0.441 224 D N 1.295 121.738 120.400 0.072 0.000 2.280 224 D HA 0.277 4.916 4.640 -0.001 0.000 0.243 224 D C 1.179 177.511 176.300 0.052 0.000 1.129 224 D CA 0.452 54.484 54.000 0.054 0.000 0.848 224 D CB 2.015 42.843 40.800 0.047 0.000 1.107 224 D HN 0.871 nan 8.370 nan 0.000 0.471 225 S N 2.852 118.577 115.700 0.042 0.000 2.547 225 S HA -0.139 4.331 4.470 -0.001 0.000 0.235 225 S C 1.414 176.031 174.600 0.029 0.000 0.980 225 S CA 0.463 58.686 58.200 0.038 0.000 0.941 225 S CB 0.205 63.424 63.200 0.031 0.000 0.763 225 S HN 0.509 nan 8.310 nan 0.000 0.532 226 K N 0.643 121.059 120.400 0.027 0.000 2.334 226 K HA 0.070 4.389 4.320 -0.001 0.000 0.195 226 K C 0.445 177.055 176.600 0.017 0.000 1.045 226 K CA 0.745 57.043 56.287 0.019 0.000 1.004 226 K CB 0.253 32.763 32.500 0.017 0.000 0.837 226 K HN 0.188 nan 8.250 nan 0.000 0.510 227 D N 0.343 120.758 120.400 0.026 0.000 2.454 227 D HA -0.006 4.634 4.640 -0.001 0.000 0.219 227 D C 0.082 176.396 176.300 0.024 0.000 1.081 227 D CA 0.057 54.072 54.000 0.024 0.000 0.867 227 D CB 0.748 41.568 40.800 0.033 0.000 1.054 227 D HN -0.041 nan 8.370 nan 0.000 0.500 228 V N 1.572 121.509 119.914 0.039 0.000 2.572 228 V HA 0.114 4.234 4.120 -0.001 0.000 0.291 228 V C -0.082 176.006 176.094 -0.010 0.000 1.039 228 V CA 0.140 62.468 62.300 0.045 0.000 1.055 228 V CB 0.965 32.855 31.823 0.111 0.000 0.969 228 V HN -0.088 nan 8.190 nan 0.000 0.482 229 K N 6.874 127.243 120.400 -0.052 0.000 2.316 229 K HA 0.612 4.932 4.320 -0.001 0.000 0.251 229 K C -1.231 175.234 176.600 -0.224 0.000 0.934 229 K CA -0.833 55.376 56.287 -0.130 0.000 0.802 229 K CB 1.534 33.961 32.500 -0.121 0.000 1.171 229 K HN 0.643 nan 8.250 nan 0.000 0.426 230 I N 2.605 122.973 120.570 -0.336 0.000 2.493 230 I HA 0.379 4.549 4.170 -0.001 0.000 0.298 230 I C -0.527 175.251 176.117 -0.565 0.000 0.998 230 I CA -0.679 60.307 61.300 -0.523 0.000 1.137 230 I CB 1.798 39.457 38.000 -0.568 0.000 1.310 230 I HN 0.738 nan 8.210 nan 0.000 0.445 231 E N 4.039 123.860 120.200 -0.632 0.000 2.275 231 E HA 0.525 4.875 4.350 -0.001 0.000 0.270 231 E C -1.478 174.650 176.600 -0.788 0.000 0.882 231 E CA -0.640 55.281 56.400 -0.799 0.000 0.758 231 E CB 3.276 32.460 29.700 -0.859 0.000 1.195 231 E HN 0.246 nan 8.360 nan 0.000 0.419 232 V N 3.374 122.779 119.914 -0.848 0.000 2.417 232 V HA 0.351 4.470 4.120 -0.001 0.000 0.291 232 V C -1.205 174.439 176.094 -0.749 0.000 1.024 232 V CA -0.716 61.205 62.300 -0.633 0.000 0.861 232 V CB 0.630 32.214 31.823 -0.399 0.000 0.985 232 V HN 0.595 nan 8.190 nan 0.000 0.436 233 Y N 5.381 125.296 120.300 -0.642 0.000 2.328 233 Y HA 0.734 5.284 4.550 -0.001 0.000 0.333 233 Y C -0.242 175.461 175.900 -0.328 0.000 0.958 233 Y CA -0.549 57.240 58.100 -0.519 0.000 1.167 233 Y CB 1.688 39.618 38.460 -0.883 0.000 1.151 233 Y HN 0.460 nan 8.280 nan 0.000 0.470 234 L N 2.265 123.488 121.223 0.001 0.000 2.333 234 L HA 0.741 5.080 4.340 -0.001 0.000 0.263 234 L C -0.405 176.568 176.870 0.171 0.000 1.014 234 L CA -0.554 54.306 54.840 0.033 0.000 0.820 234 L CB 2.533 44.494 42.059 -0.164 0.000 1.352 234 L HN 0.469 nan 8.230 nan 0.000 0.421 235 T N -0.107 114.576 114.554 0.215 0.000 2.930 235 T HA 0.333 4.682 4.350 -0.001 0.000 0.313 235 T C -0.278 174.538 174.700 0.193 0.000 1.019 235 T CA -0.751 61.458 62.100 0.181 0.000 1.004 235 T CB 0.860 69.806 68.868 0.129 0.000 0.987 235 T HN 0.693 nan 8.240 nan 0.000 0.456 236 T N 1.275 115.910 114.554 0.135 0.000 2.932 236 T HA 0.191 4.540 4.350 -0.001 0.000 0.312 236 T C 0.389 175.079 174.700 -0.017 0.000 1.071 236 T CA -0.826 61.247 62.100 -0.044 0.000 1.128 236 T CB 0.172 68.946 68.868 -0.157 0.000 0.984 236 T HN 0.644 nan 8.240 nan 0.000 0.549 237 K N 2.268 122.641 120.400 -0.044 0.000 2.378 237 K HA 0.233 4.553 4.320 -0.001 0.000 0.288 237 K C 0.167 176.752 176.600 -0.025 0.000 1.057 237 K CA -0.724 55.557 56.287 -0.010 0.000 0.971 237 K CB 0.788 33.286 32.500 -0.003 0.000 0.975 237 K HN 0.643 nan 8.250 nan 0.000 0.475 238 K N 0.000 120.396 120.400 -0.007 0.000 2.780 238 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 238 K CA 0.000 56.281 56.287 -0.010 0.000 0.838 238 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 238 K HN 0.000 nan 8.250 nan 0.000 0.543