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 3l0p_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNILIFGPNG SGKGTQGNLV KDKYSLAHIE SGGIFREHIG GGTELGKKAK DATA SEQUENCE EFIDRGDLVP DDITIPMVLE TLESKGKDGW LLDGFPRNTV QAQKLFEALQ DATA SEQUENCE EKGMKINFVI EILLPREVAK NRIMGRRICK NNPNHPNNIF IEAIKPNGDV DATA SEQUENCE CRVCGGALSA RADDQDEGAI NKRHDIYYNT VDGTLAAAYY YKNMAAKEGF DATA SEQUENCE VYIELDGEXS IDSIKDTLLA QLA 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.092 176.300 -0.346 0.000 1.140 1 M CA 0.000 55.209 55.300 -0.152 0.000 0.988 1 M CB 0.000 32.543 32.600 -0.095 0.000 1.302 2 N N 5.329 123.749 118.700 -0.467 0.000 2.448 2 N HA 0.707 5.464 4.740 0.027 0.000 0.279 2 N C -1.697 173.435 175.510 -0.630 0.000 1.025 2 N CA -0.161 52.289 53.050 -1.000 0.000 0.898 2 N CB 1.900 39.578 38.487 -1.347 0.000 1.303 2 N HN 0.609 nan 8.380 nan 0.000 0.495 3 I N 1.966 122.268 120.570 -0.447 0.000 2.545 3 I HA 0.394 4.580 4.170 0.027 0.000 0.292 3 I C -0.683 175.441 176.117 0.012 0.000 1.040 3 I CA -0.871 60.343 61.300 -0.142 0.000 1.068 3 I CB 1.898 39.845 38.000 -0.089 0.000 1.251 3 I HN 0.084 nan 8.210 nan 0.000 0.424 4 L N 6.280 127.470 121.223 -0.055 0.000 2.343 4 L HA 0.570 4.926 4.340 0.027 0.000 0.275 4 L C -0.457 176.290 176.870 -0.206 0.000 1.056 4 L CA -0.196 54.549 54.840 -0.158 0.000 0.804 4 L CB 1.585 43.457 42.059 -0.310 0.000 1.203 4 L HN 0.456 nan 8.230 nan 0.000 0.440 5 I N 1.454 121.831 120.570 -0.323 0.000 2.582 5 I HA 0.511 4.697 4.170 0.027 0.000 0.292 5 I C -1.555 174.329 176.117 -0.388 0.000 1.066 5 I CA -0.388 60.778 61.300 -0.224 0.000 1.053 5 I CB 1.592 39.526 38.000 -0.110 0.000 1.241 5 I HN 0.339 nan 8.210 nan 0.000 0.421 6 F N 4.409 124.369 119.950 0.016 0.000 2.563 6 F HA 0.883 5.425 4.527 0.026 0.000 0.316 6 F C 0.381 176.235 175.800 0.090 0.000 1.076 6 F CA -0.535 57.522 58.000 0.095 0.000 0.921 6 F CB 2.379 41.453 39.000 0.123 0.000 1.209 6 F HN 0.469 nan 8.300 nan 0.000 0.462 7 G N 2.342 111.297 108.800 0.259 0.000 2.429 7 G HA2 0.477 4.453 3.960 0.027 0.000 0.300 7 G HA3 0.477 4.453 3.960 0.027 0.000 0.300 7 G C -3.473 171.024 174.900 -0.671 0.000 1.598 7 G CA -1.016 43.994 45.100 -0.149 0.000 0.863 7 G HN 0.254 nan 8.290 nan 0.000 0.614 8 P HA 0.229 nan 4.420 nan 0.000 0.275 8 P C -0.376 176.768 177.300 -0.260 0.000 1.266 8 P CA -0.694 61.866 63.100 -0.900 0.000 0.793 8 P CB 0.742 32.037 31.700 -0.675 0.000 1.074 9 N N -0.066 118.628 118.700 -0.009 0.000 2.454 9 N HA 0.194 4.950 4.740 0.027 0.000 0.260 9 N C 1.283 176.863 175.510 0.116 0.000 1.218 9 N CA 1.545 54.646 53.050 0.084 0.000 0.904 9 N CB -0.684 37.870 38.487 0.111 0.000 1.065 9 N HN 0.763 nan 8.380 nan 0.000 0.462 10 G N 0.860 109.690 108.800 0.049 0.000 2.212 10 G HA2 -0.267 3.709 3.960 0.027 0.000 0.255 10 G HA3 -0.267 3.709 3.960 0.027 0.000 0.255 10 G C 0.546 175.466 174.900 0.033 0.000 1.062 10 G CA 0.529 45.657 45.100 0.047 0.000 0.815 10 G HN 0.688 nan 8.290 nan 0.000 0.497 11 S N -1.485 114.219 115.700 0.007 0.000 2.559 11 S HA 0.483 4.969 4.470 0.027 0.000 0.226 11 S C 1.862 176.468 174.600 0.010 0.000 1.000 11 S CA 1.009 59.211 58.200 0.003 0.000 0.948 11 S CB 0.853 64.035 63.200 -0.030 0.000 0.870 11 S HN 2.276 nan 8.310 nan 0.000 0.497 12 G N 2.475 111.282 108.800 0.012 0.000 2.137 12 G HA2 -0.336 3.640 3.960 0.027 0.000 0.237 12 G HA3 -0.336 3.640 3.960 0.027 0.000 0.237 12 G C 0.600 175.511 174.900 0.017 0.000 1.002 12 G CA 0.563 45.673 45.100 0.017 0.000 0.702 12 G HN 0.605 nan 8.290 nan 0.000 0.515 13 K N 0.064 120.472 120.400 0.013 0.000 2.026 13 K HA -0.012 4.324 4.320 0.027 0.000 0.208 13 K C 2.717 179.344 176.600 0.045 0.000 1.048 13 K CA 2.082 58.381 56.287 0.020 0.000 0.929 13 K CB -0.803 31.700 32.500 0.004 0.000 0.713 13 K HN 0.515 nan 8.250 nan 0.000 0.439 14 G N 0.063 108.892 108.800 0.049 0.000 2.442 14 G HA2 -0.241 3.735 3.960 0.027 0.000 0.219 14 G HA3 -0.241 3.735 3.960 0.027 0.000 0.219 14 G C 1.363 176.283 174.900 0.033 0.000 1.141 14 G CA 1.445 46.583 45.100 0.064 0.000 0.763 14 G HN 0.408 nan 8.290 nan 0.000 0.554 15 T N 0.783 115.349 114.554 0.020 0.000 2.737 15 T HA -0.099 4.267 4.350 0.027 0.000 0.265 15 T C 2.465 177.177 174.700 0.021 0.000 1.038 15 T CA 1.309 63.416 62.100 0.012 0.000 1.144 15 T CB -0.175 68.701 68.868 0.012 0.000 0.866 15 T HN 0.125 nan 8.240 nan 0.000 0.434 16 Q N 0.701 120.518 119.800 0.029 0.000 2.124 16 Q HA 0.010 4.367 4.340 0.027 0.000 0.202 16 Q C 2.693 178.721 176.000 0.046 0.000 0.977 16 Q CA 1.620 57.442 55.803 0.030 0.000 0.850 16 Q CB -1.173 27.580 28.738 0.024 0.000 0.901 16 Q HN 0.617 nan 8.270 nan 0.000 0.429 17 G N 1.851 110.695 108.800 0.073 0.000 2.514 17 G HA2 -0.354 3.622 3.960 0.027 0.000 0.217 17 G HA3 -0.354 3.622 3.960 0.027 0.000 0.217 17 G C 1.410 176.395 174.900 0.141 0.000 1.198 17 G CA 0.986 46.166 45.100 0.133 0.000 0.780 17 G HN 0.357 nan 8.290 nan 0.000 0.565 18 N N 0.413 119.160 118.700 0.079 0.000 2.061 18 N HA -0.118 4.639 4.740 0.027 0.000 0.193 18 N C 2.274 177.802 175.510 0.030 0.000 1.030 18 N CA 1.119 54.179 53.050 0.018 0.000 0.856 18 N CB -0.322 38.142 38.487 -0.039 0.000 1.023 18 N HN 0.159 nan 8.380 nan 0.000 0.424 19 L N 0.913 122.153 121.223 0.027 0.000 2.012 19 L HA -0.154 4.202 4.340 0.027 0.000 0.210 19 L C 2.534 179.429 176.870 0.041 0.000 1.073 19 L CA 1.093 55.946 54.840 0.021 0.000 0.748 19 L CB -1.217 40.852 42.059 0.016 0.000 0.891 19 L HN 0.055 nan 8.230 nan 0.000 0.431 20 V N 0.947 120.904 119.914 0.070 0.000 2.287 20 V HA -0.292 3.844 4.120 0.027 0.000 0.248 20 V C 2.479 178.667 176.094 0.158 0.000 1.053 20 V CA 2.243 64.617 62.300 0.123 0.000 1.027 20 V CB -0.683 31.183 31.823 0.071 0.000 0.646 20 V HN 0.539 nan 8.190 nan 0.000 0.447 21 K N 0.159 120.633 120.400 0.124 0.000 2.365 21 K HA -0.085 4.251 4.320 0.027 0.000 0.199 21 K C 1.314 177.961 176.600 0.080 0.000 1.045 21 K CA 1.539 57.901 56.287 0.124 0.000 0.962 21 K CB -0.504 32.090 32.500 0.156 0.000 0.759 21 K HN 0.369 nan 8.250 nan 0.000 0.469 22 D N 1.301 121.726 120.400 0.042 0.000 2.087 22 D HA -0.091 4.565 4.640 0.027 0.000 0.201 22 D C 2.305 178.573 176.300 -0.054 0.000 0.980 22 D CA 2.634 56.632 54.000 -0.004 0.000 0.849 22 D CB -0.569 40.221 40.800 -0.017 0.000 1.001 22 D HN 0.364 nan 8.370 nan 0.000 0.452 23 K N 0.445 120.781 120.400 -0.107 0.000 2.089 23 K HA -0.200 4.136 4.320 0.027 0.000 0.210 23 K C 1.927 178.230 176.600 -0.495 0.000 1.048 23 K CA 1.716 57.811 56.287 -0.320 0.000 0.926 23 K CB -1.399 30.851 32.500 -0.418 0.000 0.714 23 K HN 0.400 nan 8.250 nan 0.000 0.448 24 Y N -0.831 119.451 120.300 -0.031 0.000 2.507 24 Y HA 0.385 4.952 4.550 0.027 0.000 0.254 24 Y C 1.225 177.115 175.900 -0.016 0.000 1.171 24 Y CA -0.048 58.033 58.100 -0.033 0.000 1.238 24 Y CB 0.501 38.926 38.460 -0.059 0.000 1.148 24 Y HN 0.185 nan 8.280 nan 0.000 0.525 25 S N 0.886 116.631 115.700 0.074 0.000 3.698 25 S HA -0.162 4.324 4.470 0.027 0.000 0.338 25 S C -0.140 174.507 174.600 0.078 0.000 1.089 25 S CA 0.077 58.310 58.200 0.056 0.000 0.991 25 S CB -1.599 61.622 63.200 0.035 0.000 0.909 25 S HN 0.343 nan 8.310 nan 0.000 0.485 26 L N 0.705 121.987 121.223 0.099 0.000 2.399 26 L HA 0.742 5.098 4.340 0.027 0.000 0.265 26 L C 0.671 177.616 176.870 0.126 0.000 1.089 26 L CA -0.416 54.487 54.840 0.104 0.000 0.802 26 L CB 1.051 43.168 42.059 0.096 0.000 1.180 26 L HN 0.290 nan 8.230 nan 0.000 0.454 27 A N 0.190 123.100 122.820 0.150 0.000 2.343 27 A HA 0.184 4.520 4.320 0.027 0.000 0.305 27 A C -0.344 177.351 177.584 0.185 0.000 1.308 27 A CA -0.230 51.901 52.037 0.157 0.000 0.949 27 A CB -0.648 18.440 19.000 0.146 0.000 1.148 27 A HN 0.779 nan 8.150 nan 0.000 0.545 28 H N 4.002 123.122 119.070 0.082 0.000 3.160 28 H HA 0.237 4.809 4.556 0.027 0.000 0.257 28 H C -0.299 175.064 175.328 0.057 0.000 1.140 28 H CA -0.194 55.897 56.048 0.072 0.000 1.492 28 H CB -0.081 29.709 29.762 0.047 0.000 1.529 28 H HN 0.441 nan 8.280 nan 0.000 0.490 29 I N 5.301 125.823 120.570 -0.080 0.000 2.297 29 I HA 0.141 4.327 4.170 0.027 0.000 0.291 29 I C 0.457 176.502 176.117 -0.120 0.000 1.033 29 I CA -0.223 61.042 61.300 -0.060 0.000 1.253 29 I CB 0.610 38.540 38.000 -0.117 0.000 1.396 29 I HN 0.697 nan 8.210 nan 0.000 0.476 30 E N 3.976 124.181 120.200 0.009 0.000 2.202 30 E HA 0.164 4.531 4.350 0.027 0.000 0.272 30 E C 0.792 177.433 176.600 0.068 0.000 0.951 30 E CA -0.141 56.282 56.400 0.039 0.000 0.813 30 E CB 2.049 31.854 29.700 0.174 0.000 1.151 30 E HN 0.547 nan 8.360 nan 0.000 0.398 31 S N 2.459 118.211 115.700 0.088 0.000 2.419 31 S HA -0.111 4.376 4.470 0.027 0.000 0.235 31 S C 1.582 176.294 174.600 0.186 0.000 1.019 31 S CA 1.925 60.215 58.200 0.150 0.000 0.982 31 S CB -0.291 63.016 63.200 0.179 0.000 0.789 31 S HN 0.618 nan 8.310 nan 0.000 0.490 32 G N 0.412 109.277 108.800 0.108 0.000 2.404 32 G HA2 0.081 4.057 3.960 0.027 0.000 0.214 32 G HA3 0.081 4.057 3.960 0.027 0.000 0.214 32 G C 1.492 176.482 174.900 0.151 0.000 1.189 32 G CA 0.596 45.745 45.100 0.081 0.000 0.789 32 G HN 0.610 nan 8.290 nan 0.000 0.533 33 G N 0.831 109.707 108.800 0.126 0.000 2.443 33 G HA2 -0.098 3.878 3.960 0.027 0.000 0.219 33 G HA3 -0.098 3.878 3.960 0.027 0.000 0.219 33 G C 1.732 176.704 174.900 0.119 0.000 1.131 33 G CA 0.620 45.785 45.100 0.109 0.000 0.775 33 G HN 0.436 nan 8.290 nan 0.000 0.547 34 I N 0.074 120.724 120.570 0.134 0.000 2.087 34 I HA -0.255 3.931 4.170 0.027 0.000 0.240 34 I C 2.400 178.599 176.117 0.138 0.000 1.054 34 I CA 1.355 62.711 61.300 0.095 0.000 1.311 34 I CB -0.357 37.622 38.000 -0.035 0.000 1.024 34 I HN 0.092 nan 8.210 nan 0.000 0.402 35 F N 0.489 120.454 119.950 0.024 0.000 2.269 35 F HA -0.142 4.402 4.527 0.029 0.000 0.301 35 F C 2.653 178.486 175.800 0.055 0.000 1.082 35 F CA 1.190 59.211 58.000 0.035 0.000 1.360 35 F CB -0.627 38.374 39.000 0.001 0.000 1.041 35 F HN -0.075 nan 8.300 nan 0.000 0.512 36 R N 0.398 121.022 120.500 0.205 0.000 2.061 36 R HA -0.189 4.167 4.340 0.027 0.000 0.230 36 R C 2.324 178.655 176.300 0.051 0.000 1.140 36 R CA 1.690 57.855 56.100 0.109 0.000 0.940 36 R CB -0.545 29.802 30.300 0.078 0.000 0.839 36 R HN 0.365 nan 8.270 nan 0.000 0.429 37 E N -0.164 120.044 120.200 0.014 0.000 2.086 37 E HA -0.289 4.078 4.350 0.027 0.000 0.205 37 E C 1.688 178.181 176.600 -0.178 0.000 1.027 37 E CA 1.739 58.081 56.400 -0.096 0.000 0.830 37 E CB -0.141 29.469 29.700 -0.150 0.000 0.751 37 E HN 0.477 nan 8.360 nan 0.000 0.456 38 H N 0.235 119.266 119.070 -0.065 0.000 2.290 38 H HA -0.064 4.508 4.556 0.027 0.000 0.306 38 H C 2.575 177.882 175.328 -0.034 0.000 1.049 38 H CA 1.707 57.706 56.048 -0.082 0.000 1.288 38 H CB -0.526 29.132 29.762 -0.173 0.000 1.406 38 H HN 0.250 nan 8.280 nan 0.000 0.515 39 I N 0.974 121.627 120.570 0.138 0.000 2.315 39 I HA -0.210 3.977 4.170 0.027 0.000 0.251 39 I C 2.395 178.557 176.117 0.074 0.000 1.125 39 I CA 1.044 62.411 61.300 0.111 0.000 1.392 39 I CB -0.688 37.411 38.000 0.164 0.000 1.065 39 I HN 0.237 nan 8.210 nan 0.000 0.424 40 G N 0.710 109.547 108.800 0.061 0.000 2.713 40 G HA2 -0.055 3.921 3.960 0.027 0.000 0.170 40 G HA3 -0.055 3.921 3.960 0.027 0.000 0.170 40 G C 1.501 176.405 174.900 0.006 0.000 1.724 40 G CA 0.486 45.604 45.100 0.029 0.000 0.892 40 G HN 0.415 nan 8.290 nan 0.000 0.376 41 G N 0.455 109.243 108.800 -0.020 0.000 3.580 41 G HA2 0.193 4.169 3.960 0.027 0.000 0.216 41 G HA3 0.193 4.169 3.960 0.027 0.000 0.216 41 G C 1.284 176.162 174.900 -0.037 0.000 1.104 41 G CA 1.089 46.166 45.100 -0.039 0.000 0.668 41 G HN 1.879 nan 8.290 nan 0.000 0.679 42 G N 0.163 108.956 108.800 -0.012 0.000 2.369 42 G HA2 -0.048 3.928 3.960 0.027 0.000 0.286 42 G HA3 -0.048 3.928 3.960 0.027 0.000 0.286 42 G C 0.581 175.480 174.900 -0.001 0.000 0.938 42 G CA 0.913 46.016 45.100 0.004 0.000 1.271 42 G HN 1.482 nan 8.290 nan 0.000 0.488 43 T N -2.191 112.365 114.554 0.004 0.000 2.788 43 T HA 0.480 4.847 4.350 0.027 0.000 0.287 43 T C 1.351 176.075 174.700 0.040 0.000 1.007 43 T CA 0.182 62.292 62.100 0.017 0.000 1.005 43 T CB 1.401 70.296 68.868 0.045 0.000 1.012 43 T HN 0.117 nan 8.240 nan 0.000 0.530 44 E N 0.369 120.588 120.200 0.031 0.000 2.130 44 E HA -0.095 4.271 4.350 0.027 0.000 0.196 44 E C 1.982 178.597 176.600 0.026 0.000 0.998 44 E CA 1.207 57.621 56.400 0.023 0.000 0.806 44 E CB -0.504 29.204 29.700 0.013 0.000 0.738 44 E HN 0.686 nan 8.360 nan 0.000 0.459 45 L N -0.568 120.671 121.223 0.027 0.000 2.131 45 L HA -0.005 4.351 4.340 0.027 0.000 0.206 45 L C 2.476 179.339 176.870 -0.012 0.000 1.087 45 L CA 0.996 55.823 54.840 -0.022 0.000 0.767 45 L CB -0.695 41.295 42.059 -0.115 0.000 0.917 45 L HN 0.157 nan 8.230 nan 0.000 0.441 46 G N 0.411 109.242 108.800 0.051 0.000 2.446 46 G HA2 -0.258 3.719 3.960 0.027 0.000 0.217 46 G HA3 -0.258 3.719 3.960 0.027 0.000 0.217 46 G C 1.665 176.603 174.900 0.063 0.000 1.168 46 G CA 0.648 45.786 45.100 0.064 0.000 0.771 46 G HN 0.274 nan 8.290 nan 0.000 0.551 47 K N 0.431 120.863 120.400 0.054 0.000 2.063 47 K HA -0.087 4.250 4.320 0.027 0.000 0.208 47 K C 2.588 179.229 176.600 0.068 0.000 1.048 47 K CA 1.254 57.571 56.287 0.051 0.000 0.928 47 K CB -0.131 32.390 32.500 0.034 0.000 0.713 47 K HN 0.225 nan 8.250 nan 0.000 0.442 48 K N 0.395 120.841 120.400 0.078 0.000 2.103 48 K HA -0.044 4.292 4.320 0.027 0.000 0.204 48 K C 2.287 179.039 176.600 0.253 0.000 1.052 48 K CA 1.049 57.416 56.287 0.133 0.000 0.945 48 K CB -0.159 32.413 32.500 0.119 0.000 0.722 48 K HN 0.104 nan 8.250 nan 0.000 0.443 49 A N 2.259 125.186 122.820 0.178 0.000 1.877 49 A HA -0.205 4.132 4.320 0.027 0.000 0.216 49 A C 2.183 179.926 177.584 0.266 0.000 1.186 49 A CA 1.747 53.913 52.037 0.214 0.000 0.620 49 A CB -0.417 18.632 19.000 0.082 0.000 0.822 49 A HN 0.250 nan 8.150 nan 0.000 0.443 50 K N -0.230 120.273 120.400 0.171 0.000 2.147 50 K HA -0.179 4.157 4.320 0.027 0.000 0.205 50 K C 1.862 178.528 176.600 0.110 0.000 1.049 50 K CA 1.519 57.886 56.287 0.135 0.000 0.936 50 K CB -0.161 32.394 32.500 0.091 0.000 0.722 50 K HN 0.647 nan 8.250 nan 0.000 0.446 51 E N -0.536 119.715 120.200 0.086 0.000 2.118 51 E HA -0.207 4.160 4.350 0.027 0.000 0.195 51 E C 1.746 178.294 176.600 -0.087 0.000 0.992 51 E CA 1.477 57.858 56.400 -0.032 0.000 0.804 51 E CB -0.127 29.504 29.700 -0.115 0.000 0.741 51 E HN 0.286 nan 8.360 nan 0.000 0.458 52 F N 0.333 120.300 119.950 0.030 0.000 2.074 52 F HA -0.107 4.436 4.527 0.027 0.000 0.293 52 F C 2.248 178.068 175.800 0.034 0.000 1.116 52 F CA 0.639 58.658 58.000 0.032 0.000 1.212 52 F CB -0.483 38.542 39.000 0.041 0.000 0.998 52 F HN -0.079 nan 8.300 nan 0.000 0.471 53 I N 0.619 121.346 120.570 0.262 0.000 2.103 53 I HA -0.391 3.795 4.170 0.027 0.000 0.241 53 I C 1.623 177.793 176.117 0.088 0.000 1.036 53 I CA 1.886 63.273 61.300 0.146 0.000 1.300 53 I CB -0.574 37.504 38.000 0.131 0.000 1.010 53 I HN 0.088 nan 8.210 nan 0.000 0.406 54 D N -0.446 119.994 120.400 0.068 0.000 2.392 54 D HA -0.114 4.542 4.640 0.027 0.000 0.228 54 D C 1.999 178.309 176.300 0.018 0.000 1.003 54 D CA 0.602 54.623 54.000 0.034 0.000 0.917 54 D CB -0.186 40.627 40.800 0.021 0.000 0.890 54 D HN 0.347 nan 8.370 nan 0.000 0.532 55 R N -0.788 119.727 120.500 0.024 0.000 2.419 55 R HA 0.182 4.538 4.340 0.027 0.000 0.235 55 R C 0.802 177.119 176.300 0.029 0.000 0.899 55 R CA 0.668 56.773 56.100 0.008 0.000 1.048 55 R CB 0.726 31.011 30.300 -0.024 0.000 1.182 55 R HN 0.093 nan 8.270 nan 0.000 0.544 56 G N 1.522 110.350 108.800 0.047 0.000 2.131 56 G HA2 -0.170 3.807 3.960 0.027 0.000 0.223 56 G HA3 -0.170 3.807 3.960 0.027 0.000 0.223 56 G C -0.863 174.078 174.900 0.068 0.000 0.990 56 G CA 0.136 45.264 45.100 0.046 0.000 0.671 56 G HN 0.365 nan 8.290 nan 0.000 0.521 57 D N -0.183 120.283 120.400 0.111 0.000 2.340 57 D HA 0.645 5.301 4.640 0.027 0.000 0.240 57 D C 0.945 177.335 176.300 0.150 0.000 1.001 57 D CA -0.533 53.558 54.000 0.153 0.000 0.888 57 D CB 1.398 42.352 40.800 0.257 0.000 1.310 57 D HN 0.220 nan 8.370 nan 0.000 0.474 58 L N 0.345 121.626 121.223 0.097 0.000 2.436 58 L HA 0.280 4.637 4.340 0.027 0.000 0.265 58 L C 0.213 177.076 176.870 -0.011 0.000 1.168 58 L CA -0.956 53.914 54.840 0.049 0.000 0.815 58 L CB 0.473 42.545 42.059 0.022 0.000 1.109 58 L HN 0.016 nan 8.230 nan 0.000 0.462 59 V N 2.581 122.480 119.914 -0.025 0.000 2.585 59 V HA 0.097 4.233 4.120 0.027 0.000 0.296 59 V C -1.638 174.293 176.094 -0.271 0.000 1.035 59 V CA -1.161 61.005 62.300 -0.223 0.000 1.084 59 V CB 0.083 31.912 31.823 0.011 0.000 0.953 59 V HN 0.672 nan 8.190 nan 0.000 0.483 60 P HA 0.183 nan 4.420 nan 0.000 0.274 60 P C 0.018 177.222 177.300 -0.160 0.000 1.237 60 P CA -0.349 62.585 63.100 -0.277 0.000 0.793 60 P CB 0.941 32.447 31.700 -0.322 0.000 0.977 61 D N 0.713 121.071 120.400 -0.070 0.000 2.219 61 D HA -0.147 4.509 4.640 0.027 0.000 0.205 61 D C 1.167 177.438 176.300 -0.048 0.000 0.970 61 D CA 1.268 55.260 54.000 -0.013 0.000 0.851 61 D CB -0.421 40.399 40.800 0.034 0.000 0.943 61 D HN 0.549 nan 8.370 nan 0.000 0.488 62 D N 0.214 120.573 120.400 -0.069 0.000 2.363 62 D HA -0.063 4.594 4.640 0.027 0.000 0.226 62 D C 1.833 178.074 176.300 -0.098 0.000 1.020 62 D CA 0.130 54.090 54.000 -0.066 0.000 0.892 62 D CB -0.223 40.550 40.800 -0.045 0.000 0.900 62 D HN 0.285 nan 8.370 nan 0.000 0.531 63 I N -0.089 120.395 120.570 -0.143 0.000 2.729 63 I HA -0.109 4.077 4.170 0.027 0.000 0.256 63 I C 2.121 178.083 176.117 -0.257 0.000 1.115 63 I CA 0.543 61.733 61.300 -0.183 0.000 1.446 63 I CB -0.238 37.648 38.000 -0.190 0.000 1.176 63 I HN -0.106 nan 8.210 nan 0.000 0.446 64 T N 2.020 116.432 114.554 -0.236 0.000 2.635 64 T HA -0.148 4.218 4.350 0.027 0.000 0.267 64 T C 2.000 176.463 174.700 -0.395 0.000 1.040 64 T CA 1.451 63.360 62.100 -0.319 0.000 1.156 64 T CB -0.127 68.682 68.868 -0.097 0.000 0.863 64 T HN 0.077 nan 8.240 nan 0.000 0.430 65 I N 1.572 122.007 120.570 -0.224 0.000 2.099 65 I HA -0.111 4.075 4.170 0.027 0.000 0.239 65 I C -0.621 175.362 176.117 -0.223 0.000 1.066 65 I CA 1.596 62.788 61.300 -0.180 0.000 1.324 65 I CB -2.575 35.411 38.000 -0.024 0.000 1.037 65 I HN 0.197 nan 8.210 nan 0.000 0.401 66 P HA -0.170 nan 4.420 nan 0.000 0.217 66 P C 2.149 179.286 177.300 -0.271 0.000 1.148 66 P CA 1.658 64.647 63.100 -0.185 0.000 0.828 66 P CB -0.101 31.510 31.700 -0.149 0.000 0.783 67 M N -1.417 117.919 119.600 -0.439 0.000 2.077 67 M HA -0.126 4.370 4.480 0.027 0.000 0.261 67 M C 2.042 178.024 176.300 -0.531 0.000 1.070 67 M CA 1.603 56.467 55.300 -0.727 0.000 1.125 67 M CB -0.962 31.000 32.600 -1.064 0.000 1.339 67 M HN -0.222 nan 8.290 nan 0.000 0.409 68 V N 0.729 120.326 119.914 -0.528 0.000 2.282 68 V HA -0.294 3.842 4.120 0.027 0.000 0.249 68 V C 2.399 178.294 176.094 -0.331 0.000 1.057 68 V CA 1.466 63.489 62.300 -0.462 0.000 1.032 68 V CB -0.740 30.728 31.823 -0.592 0.000 0.645 68 V HN 0.440 nan 8.190 nan 0.000 0.447 69 L N -0.340 120.726 121.223 -0.263 0.000 2.093 69 L HA -0.129 4.227 4.340 0.027 0.000 0.208 69 L C 2.546 179.335 176.870 -0.136 0.000 1.085 69 L CA 1.852 56.580 54.840 -0.188 0.000 0.755 69 L CB -1.189 40.794 42.059 -0.126 0.000 0.904 69 L HN 0.496 nan 8.230 nan 0.000 0.435 70 E N -0.963 119.176 120.200 -0.101 0.000 2.106 70 E HA -0.161 4.206 4.350 0.027 0.000 0.192 70 E C 1.935 178.526 176.600 -0.015 0.000 0.984 70 E CA 1.575 57.964 56.400 -0.019 0.000 0.806 70 E CB 0.109 29.857 29.700 0.081 0.000 0.750 70 E HN 0.462 nan 8.360 nan 0.000 0.458 71 T N 1.577 116.123 114.554 -0.013 0.000 2.821 71 T HA -0.067 4.299 4.350 0.027 0.000 0.267 71 T C 1.967 176.589 174.700 -0.130 0.000 1.046 71 T CA 0.614 62.682 62.100 -0.053 0.000 1.139 71 T CB -0.084 68.751 68.868 -0.056 0.000 0.871 71 T HN 0.092 nan 8.240 nan 0.000 0.454 72 L N 0.585 121.664 121.223 -0.239 0.000 2.131 72 L HA -0.071 4.285 4.340 0.027 0.000 0.210 72 L C 2.679 179.495 176.870 -0.089 0.000 1.092 72 L CA 1.353 55.978 54.840 -0.357 0.000 0.759 72 L CB -0.488 41.182 42.059 -0.648 0.000 0.903 72 L HN 0.335 nan 8.230 nan 0.000 0.435 73 E N -0.318 119.854 120.200 -0.047 0.000 2.072 73 E HA -0.152 4.214 4.350 0.027 0.000 0.190 73 E C 2.312 178.927 176.600 0.025 0.000 0.982 73 E CA 1.525 57.936 56.400 0.018 0.000 0.803 73 E CB 0.113 29.814 29.700 0.001 0.000 0.755 73 E HN 0.523 nan 8.360 nan 0.000 0.453 74 S N 0.415 116.113 115.700 -0.003 0.000 2.384 74 S HA 0.005 4.491 4.470 0.027 0.000 0.217 74 S C 2.271 176.876 174.600 0.009 0.000 1.041 74 S CA 0.877 59.075 58.200 -0.003 0.000 0.948 74 S CB -0.320 62.862 63.200 -0.029 0.000 0.872 74 S HN 0.161 nan 8.310 nan 0.000 0.512 75 K N 1.248 121.648 120.400 -0.001 0.000 2.228 75 K HA 0.351 4.687 4.320 0.027 0.000 0.202 75 K C 2.020 178.662 176.600 0.070 0.000 1.051 75 K CA 1.073 57.372 56.287 0.020 0.000 0.960 75 K CB -1.455 31.047 32.500 0.003 0.000 0.743 75 K HN 0.598 nan 8.250 nan 0.000 0.458 76 G N -0.069 108.788 108.800 0.095 0.000 3.141 76 G HA2 0.260 4.236 3.960 0.027 0.000 0.218 76 G HA3 0.260 4.236 3.960 0.027 0.000 0.218 76 G C 1.647 176.719 174.900 0.288 0.000 1.170 76 G CA 0.918 46.177 45.100 0.266 0.000 0.769 76 G HN 0.684 nan 8.290 nan 0.000 0.546 77 K N 0.750 121.244 120.400 0.156 0.000 2.228 77 K HA -0.149 4.188 4.320 0.027 0.000 0.205 77 K C 1.375 178.037 176.600 0.103 0.000 1.045 77 K CA 1.877 58.235 56.287 0.118 0.000 0.931 77 K CB -0.368 32.175 32.500 0.071 0.000 0.727 77 K HN 0.313 nan 8.250 nan 0.000 0.458 78 D N -1.137 119.323 120.400 0.100 0.000 2.593 78 D HA 0.364 5.020 4.640 0.027 0.000 0.241 78 D C 0.212 176.536 176.300 0.041 0.000 1.257 78 D CA 0.812 54.849 54.000 0.062 0.000 0.828 78 D CB 0.316 41.149 40.800 0.054 0.000 1.049 78 D HN 0.693 nan 8.370 nan 0.000 0.490 79 G N 1.308 110.124 108.800 0.027 0.000 2.841 79 G HA2 0.111 4.088 3.960 0.027 0.000 0.684 79 G HA3 0.111 4.088 3.960 0.027 0.000 0.684 79 G C -1.005 173.921 174.900 0.042 0.000 1.273 79 G CA -0.956 44.090 45.100 -0.090 0.000 0.811 79 G HN 0.085 nan 8.290 nan 0.000 0.631 80 W N 1.114 122.418 121.300 0.007 0.000 3.107 80 W HA 0.740 5.417 4.660 0.027 0.000 0.331 80 W C -1.867 174.628 176.519 -0.041 0.000 1.204 80 W CA -1.658 55.679 57.345 -0.014 0.000 1.184 80 W CB 1.802 31.248 29.460 -0.024 0.000 1.421 80 W HN 0.888 nan 8.180 nan 0.000 0.544 81 L N 3.612 125.021 121.223 0.310 0.000 2.325 81 L HA 0.516 4.873 4.340 0.027 0.000 0.281 81 L C -1.254 175.657 176.870 0.069 0.000 1.004 81 L CA -0.779 54.152 54.840 0.151 0.000 0.823 81 L CB 1.392 43.460 42.059 0.016 0.000 1.236 81 L HN 0.396 nan 8.230 nan 0.000 0.415 82 L N 4.753 126.038 121.223 0.103 0.000 2.264 82 L HA 0.641 4.998 4.340 0.027 0.000 0.289 82 L C -0.242 176.524 176.870 -0.173 0.000 1.044 82 L CA 0.399 55.195 54.840 -0.074 0.000 0.807 82 L CB 0.808 42.828 42.059 -0.064 0.000 1.192 82 L HN 0.783 nan 8.230 nan 0.000 0.425 83 D N 2.442 122.716 120.400 -0.209 0.000 2.375 83 D HA 0.546 5.203 4.640 0.027 0.000 0.247 83 D C 0.815 177.077 176.300 -0.064 0.000 1.061 83 D CA -0.059 53.843 54.000 -0.164 0.000 0.834 83 D CB 1.552 42.274 40.800 -0.130 0.000 1.247 83 D HN 1.174 nan 8.370 nan 0.000 0.489 84 G N -0.031 108.735 108.800 -0.058 0.000 2.234 84 G HA2 -0.064 3.912 3.960 0.027 0.000 0.235 84 G HA3 -0.064 3.912 3.960 0.027 0.000 0.235 84 G C 0.198 175.160 174.900 0.103 0.000 0.997 84 G CA 0.344 45.467 45.100 0.038 0.000 0.623 84 G HN 1.390 nan 8.290 nan 0.000 0.514 85 F N 3.385 123.297 119.950 -0.064 0.000 2.547 85 F HA 0.692 5.235 4.527 0.027 0.000 0.316 85 F C -2.375 173.387 175.800 -0.064 0.000 1.121 85 F CA -2.438 55.549 58.000 -0.021 0.000 0.911 85 F CB 2.473 41.473 39.000 -0.000 0.000 1.179 85 F HN -0.035 nan 8.300 nan 0.000 0.443 86 P HA 0.346 nan 4.420 nan 0.000 0.284 86 P C -0.327 176.757 177.300 -0.360 0.000 1.253 86 P CA -0.350 62.106 63.100 -1.074 0.000 0.800 86 P CB 1.833 33.220 31.700 -0.521 0.000 0.961 87 R N 1.374 121.666 120.500 -0.347 0.000 2.246 87 R HA 0.052 4.408 4.340 0.027 0.000 0.199 87 R C 0.563 176.806 176.300 -0.095 0.000 0.984 87 R CA 0.677 56.720 56.100 -0.094 0.000 1.015 87 R CB 0.030 30.310 30.300 -0.033 0.000 0.930 87 R HN 0.684 nan 8.270 nan 0.000 0.475 88 N N -2.974 115.637 118.700 -0.148 0.000 2.972 88 N HA 0.012 4.768 4.740 0.027 0.000 0.262 88 N C 0.398 175.817 175.510 -0.152 0.000 1.478 88 N CA -0.413 52.559 53.050 -0.129 0.000 0.841 88 N CB 0.666 39.095 38.487 -0.097 0.000 1.512 88 N HN -0.189 nan 8.380 nan 0.000 0.548 89 T N -2.885 111.569 114.554 -0.165 0.000 2.857 89 T HA -0.037 4.329 4.350 0.027 0.000 0.266 89 T C 1.672 176.215 174.700 -0.261 0.000 1.048 89 T CA 1.225 63.177 62.100 -0.246 0.000 1.139 89 T CB -0.624 68.098 68.868 -0.244 0.000 0.874 89 T HN 0.204 nan 8.240 nan 0.000 0.455 90 V N 2.053 121.867 119.914 -0.165 0.000 2.255 90 V HA -0.250 3.886 4.120 0.027 0.000 0.247 90 V C 3.002 179.042 176.094 -0.090 0.000 1.051 90 V CA 2.135 64.362 62.300 -0.120 0.000 1.018 90 V CB -0.871 30.910 31.823 -0.070 0.000 0.641 90 V HN 0.514 nan 8.190 nan 0.000 0.445 91 Q N -0.615 119.137 119.800 -0.079 0.000 2.061 91 Q HA -0.234 4.122 4.340 0.027 0.000 0.204 91 Q C 2.395 178.370 176.000 -0.041 0.000 0.984 91 Q CA 1.975 57.749 55.803 -0.049 0.000 0.846 91 Q CB -0.452 28.153 28.738 -0.223 0.000 0.902 91 Q HN 0.698 nan 8.270 nan 0.000 0.421 92 A N 0.788 123.551 122.820 -0.094 0.000 1.883 92 A HA -0.308 4.029 4.320 0.027 0.000 0.217 92 A C 1.980 179.594 177.584 0.050 0.000 1.186 92 A CA 1.868 53.941 52.037 0.060 0.000 0.624 92 A CB -0.700 18.302 19.000 0.004 0.000 0.822 92 A HN 0.451 nan 8.150 nan 0.000 0.444 93 Q N -0.473 119.178 119.800 -0.249 0.000 2.119 93 Q HA -0.167 4.189 4.340 0.027 0.000 0.201 93 Q C 2.014 178.085 176.000 0.118 0.000 0.972 93 Q CA 1.738 57.441 55.803 -0.166 0.000 0.847 93 Q CB -0.105 28.434 28.738 -0.331 0.000 0.903 93 Q HN 0.672 nan 8.270 nan 0.000 0.433 94 K N 0.018 120.464 120.400 0.076 0.000 2.057 94 K HA -0.148 4.188 4.320 0.027 0.000 0.206 94 K C 2.113 178.814 176.600 0.169 0.000 1.050 94 K CA 1.061 57.411 56.287 0.105 0.000 0.935 94 K CB -0.173 32.373 32.500 0.078 0.000 0.715 94 K HN 0.176 nan 8.250 nan 0.000 0.439 95 L N 0.716 122.090 121.223 0.252 0.000 2.012 95 L HA -0.169 4.187 4.340 0.027 0.000 0.210 95 L C 2.031 179.106 176.870 0.342 0.000 1.073 95 L CA 1.640 56.668 54.840 0.313 0.000 0.748 95 L CB -0.628 41.690 42.059 0.431 0.000 0.891 95 L HN 0.095 nan 8.230 nan 0.000 0.431 96 F N 0.538 120.671 119.950 0.305 0.000 2.216 96 F HA -0.144 4.399 4.527 0.027 0.000 0.300 96 F C 2.264 178.194 175.800 0.216 0.000 1.085 96 F CA 1.783 59.981 58.000 0.331 0.000 1.326 96 F CB -0.227 39.032 39.000 0.431 0.000 1.027 96 F HN 0.276 nan 8.300 nan 0.000 0.497 97 E N -0.251 119.964 120.200 0.024 0.000 2.216 97 E HA -0.052 4.314 4.350 0.027 0.000 0.192 97 E C 2.284 178.824 176.600 -0.100 0.000 0.988 97 E CA 0.713 57.048 56.400 -0.107 0.000 0.834 97 E CB -0.224 29.491 29.700 0.025 0.000 0.772 97 E HN 0.463 nan 8.360 nan 0.000 0.479 98 A N 0.802 123.607 122.820 -0.025 0.000 1.930 98 A HA -0.050 4.286 4.320 0.027 0.000 0.215 98 A C 2.083 179.644 177.584 -0.039 0.000 1.176 98 A CA 0.589 52.613 52.037 -0.022 0.000 0.632 98 A CB -0.332 18.670 19.000 0.005 0.000 0.819 98 A HN 0.125 nan 8.150 nan 0.000 0.445 99 L N -0.808 120.394 121.223 -0.034 0.000 2.056 99 L HA -0.223 4.133 4.340 0.027 0.000 0.207 99 L C 2.903 179.730 176.870 -0.073 0.000 1.078 99 L CA 1.388 56.225 54.840 -0.005 0.000 0.749 99 L CB -0.426 41.689 42.059 0.094 0.000 0.901 99 L HN 0.488 nan 8.230 nan 0.000 0.433 100 Q N -0.559 119.100 119.800 -0.235 0.000 2.079 100 Q HA -0.259 4.098 4.340 0.027 0.000 0.200 100 Q C 2.107 178.044 176.000 -0.105 0.000 0.974 100 Q CA 1.443 57.115 55.803 -0.218 0.000 0.840 100 Q CB -0.062 28.448 28.738 -0.380 0.000 0.898 100 Q HN 0.439 nan 8.270 nan 0.000 0.430 101 E N 0.842 120.986 120.200 -0.094 0.000 2.153 101 E HA -0.175 4.191 4.350 0.027 0.000 0.194 101 E C 1.066 177.649 176.600 -0.028 0.000 0.988 101 E CA 0.862 57.231 56.400 -0.051 0.000 0.811 101 E CB 0.246 29.919 29.700 -0.044 0.000 0.746 101 E HN 0.172 nan 8.360 nan 0.000 0.466 102 K N -0.974 119.413 120.400 -0.021 0.000 2.374 102 K HA 0.099 4.435 4.320 0.027 0.000 0.196 102 K C 0.849 177.459 176.600 0.017 0.000 1.023 102 K CA 0.537 56.824 56.287 0.001 0.000 1.103 102 K CB 0.954 33.457 32.500 0.005 0.000 0.848 102 K HN 0.239 nan 8.250 nan 0.000 0.528 103 G N 2.247 111.052 108.800 0.009 0.000 2.153 103 G HA2 -0.301 3.675 3.960 0.027 0.000 0.252 103 G HA3 -0.301 3.675 3.960 0.027 0.000 0.252 103 G C 0.047 174.980 174.900 0.055 0.000 0.994 103 G CA 0.161 45.275 45.100 0.023 0.000 0.698 103 G HN 0.244 nan 8.290 nan 0.000 0.521 104 M N 0.251 119.903 119.600 0.087 0.000 2.120 104 M HA 0.381 4.877 4.480 0.027 0.000 0.354 104 M C 0.607 177.000 176.300 0.154 0.000 1.287 104 M CA -0.094 55.296 55.300 0.151 0.000 1.103 104 M CB 0.741 33.497 32.600 0.259 0.000 1.623 104 M HN 0.114 nan 8.290 nan 0.000 0.471 105 K N 3.257 123.720 120.400 0.106 0.000 2.218 105 K HA 0.467 4.804 4.320 0.027 0.000 0.276 105 K C -0.837 175.790 176.600 0.044 0.000 1.022 105 K CA -0.169 56.180 56.287 0.104 0.000 0.946 105 K CB 0.875 33.411 32.500 0.060 0.000 1.000 105 K HN 0.543 nan 8.250 nan 0.000 0.468 106 I N 3.273 123.892 120.570 0.081 0.000 2.428 106 I HA 0.033 4.219 4.170 0.027 0.000 0.289 106 I C 1.023 177.077 176.117 -0.106 0.000 1.019 106 I CA -0.071 61.161 61.300 -0.113 0.000 1.351 106 I CB 1.062 38.888 38.000 -0.289 0.000 1.412 106 I HN 0.691 nan 8.210 nan 0.000 0.513 107 N N 4.608 123.191 118.700 -0.195 0.000 2.436 107 N HA 0.167 4.923 4.740 0.027 0.000 0.178 107 N C -0.538 174.665 175.510 -0.512 0.000 1.026 107 N CA 0.866 53.758 53.050 -0.263 0.000 0.880 107 N CB 0.484 38.875 38.487 -0.160 0.000 1.061 107 N HN 0.294 nan 8.380 nan 0.000 0.434 108 F N 0.296 120.176 119.950 -0.116 0.000 2.581 108 F HA 0.415 4.958 4.527 0.027 0.000 0.311 108 F C -0.362 175.349 175.800 -0.148 0.000 1.113 108 F CA -0.931 57.030 58.000 -0.064 0.000 0.935 108 F CB 1.832 40.770 39.000 -0.105 0.000 1.232 108 F HN -0.411 nan 8.300 nan 0.000 0.445 109 V N 4.542 124.510 119.914 0.091 0.000 2.427 109 V HA 0.491 4.627 4.120 0.027 0.000 0.286 109 V C -0.140 175.883 176.094 -0.119 0.000 1.034 109 V CA -0.636 61.665 62.300 0.000 0.000 0.893 109 V CB 1.766 33.694 31.823 0.174 0.000 0.982 109 V HN 0.561 nan 8.190 nan 0.000 0.452 110 I N 3.922 124.441 120.570 -0.085 0.000 2.433 110 I HA 0.467 4.654 4.170 0.027 0.000 0.292 110 I C -0.108 175.989 176.117 -0.033 0.000 1.001 110 I CA -0.250 60.977 61.300 -0.121 0.000 1.119 110 I CB 1.783 39.746 38.000 -0.062 0.000 1.289 110 I HN 0.600 nan 8.210 nan 0.000 0.438 111 E N 7.236 127.369 120.200 -0.111 0.000 2.185 111 E HA 0.431 4.798 4.350 0.027 0.000 0.261 111 E C -1.117 175.523 176.600 0.067 0.000 0.879 111 E CA -0.715 55.719 56.400 0.057 0.000 0.756 111 E CB 1.561 31.292 29.700 0.051 0.000 1.152 111 E HN 0.507 nan 8.360 nan 0.000 0.416 112 I N 5.556 126.184 120.570 0.098 0.000 2.269 112 I HA 0.085 4.271 4.170 0.027 0.000 0.293 112 I C 0.223 176.392 176.117 0.086 0.000 1.106 112 I CA -0.471 60.870 61.300 0.068 0.000 1.248 112 I CB 0.276 38.298 38.000 0.038 0.000 1.444 112 I HN 0.338 nan 8.210 nan 0.000 0.497 113 L N 6.883 128.168 121.223 0.104 0.000 2.499 113 L HA 0.191 4.548 4.340 0.027 0.000 0.273 113 L C -0.273 176.663 176.870 0.110 0.000 1.195 113 L CA 0.571 55.487 54.840 0.127 0.000 0.882 113 L CB 0.618 42.752 42.059 0.126 0.000 1.133 113 L HN 0.484 nan 8.230 nan 0.000 0.483 114 L N 6.618 127.927 121.223 0.144 0.000 2.705 114 L HA 0.457 4.814 4.340 0.027 0.000 0.260 114 L C -2.521 174.460 176.870 0.184 0.000 0.921 114 L CA -0.855 54.062 54.840 0.128 0.000 0.948 114 L CB 2.155 44.265 42.059 0.086 0.000 1.427 114 L HN 0.334 nan 8.230 nan 0.000 0.432 115 P HA 0.286 nan 4.420 nan 0.000 0.271 115 P C 0.336 177.568 177.300 -0.114 0.000 1.216 115 P CA -0.438 62.689 63.100 0.045 0.000 0.771 115 P CB 0.697 32.405 31.700 0.015 0.000 0.864 116 R N 3.465 123.687 120.500 -0.463 0.000 2.196 116 R HA -0.287 4.070 4.340 0.027 0.000 0.244 116 R C 2.200 178.303 176.300 -0.327 0.000 1.121 116 R CA 2.859 58.456 56.100 -0.837 0.000 0.930 116 R CB -1.310 28.507 30.300 -0.805 0.000 0.890 116 R HN 0.679 nan 8.270 nan 0.000 0.435 117 E N -0.297 119.784 120.200 -0.199 0.000 2.085 117 E HA -0.115 4.251 4.350 0.027 0.000 0.194 117 E C 2.290 178.828 176.600 -0.104 0.000 0.994 117 E CA 1.826 58.155 56.400 -0.119 0.000 0.801 117 E CB -0.848 28.800 29.700 -0.086 0.000 0.743 117 E HN 0.296 nan 8.360 nan 0.000 0.453 118 V N 0.907 120.776 119.914 -0.074 0.000 2.427 118 V HA -0.076 4.060 4.120 0.027 0.000 0.248 118 V C 2.924 178.998 176.094 -0.033 0.000 1.051 118 V CA 1.668 63.941 62.300 -0.045 0.000 1.048 118 V CB -0.849 30.977 31.823 0.006 0.000 0.666 118 V HN 0.684 nan 8.190 nan 0.000 0.456 119 A N 0.734 123.546 122.820 -0.012 0.000 1.851 119 A HA -0.262 4.075 4.320 0.027 0.000 0.216 119 A C 2.534 180.191 177.584 0.122 0.000 1.195 119 A CA 3.218 55.288 52.037 0.055 0.000 0.622 119 A CB -1.073 17.946 19.000 0.032 0.000 0.831 119 A HN 0.503 nan 8.150 nan 0.000 0.444 120 K N -0.225 120.286 120.400 0.185 0.000 2.077 120 K HA -0.314 4.022 4.320 0.027 0.000 0.213 120 K C 1.821 178.371 176.600 -0.084 0.000 1.051 120 K CA 2.527 58.853 56.287 0.065 0.000 0.929 120 K CB -1.437 31.067 32.500 0.007 0.000 0.715 120 K HN 0.610 nan 8.250 nan 0.000 0.451 121 N N -0.322 118.268 118.700 -0.184 0.000 2.142 121 N HA -0.059 4.698 4.740 0.027 0.000 0.186 121 N C 1.982 177.341 175.510 -0.251 0.000 1.023 121 N CA 1.292 54.095 53.050 -0.411 0.000 0.852 121 N CB -0.185 37.881 38.487 -0.703 0.000 0.998 121 N HN 0.565 nan 8.380 nan 0.000 0.424 122 R N -0.208 120.243 120.500 -0.081 0.000 2.193 122 R HA -0.000 4.356 4.340 0.027 0.000 0.229 122 R C 1.521 177.829 176.300 0.014 0.000 1.110 122 R CA 0.646 56.755 56.100 0.016 0.000 0.988 122 R CB -0.164 30.160 30.300 0.040 0.000 0.871 122 R HN 0.190 nan 8.270 nan 0.000 0.458 123 I N -0.039 120.525 120.570 -0.009 0.000 2.233 123 I HA -0.196 3.990 4.170 0.027 0.000 0.243 123 I C 2.102 178.212 176.117 -0.013 0.000 1.093 123 I CA 1.539 62.833 61.300 -0.009 0.000 1.380 123 I CB -0.166 37.815 38.000 -0.031 0.000 1.067 123 I HN 0.113 nan 8.210 nan 0.000 0.413 124 M N -0.368 119.206 119.600 -0.044 0.000 2.319 124 M HA -0.007 4.489 4.480 0.027 0.000 0.265 124 M C 1.931 178.254 176.300 0.039 0.000 1.068 124 M CA 1.377 56.660 55.300 -0.028 0.000 1.118 124 M CB -0.750 31.803 32.600 -0.078 0.000 1.395 124 M HN 0.365 nan 8.290 nan 0.000 0.435 125 G N 0.489 109.337 108.800 0.080 0.000 2.956 125 G HA2 -0.043 3.933 3.960 0.027 0.000 0.207 125 G HA3 -0.043 3.933 3.960 0.027 0.000 0.207 125 G C 0.567 175.557 174.900 0.150 0.000 1.162 125 G CA -0.260 44.985 45.100 0.242 0.000 0.796 125 G HN 0.313 nan 8.290 nan 0.000 0.527 126 R N 0.696 121.250 120.500 0.089 0.000 2.229 126 R HA 0.406 4.762 4.340 0.027 0.000 0.332 126 R C -0.599 175.732 176.300 0.051 0.000 0.989 126 R CA -0.654 55.485 56.100 0.064 0.000 0.842 126 R CB 0.489 30.815 30.300 0.045 0.000 1.119 126 R HN -0.070 nan 8.270 nan 0.000 0.456 127 R N 4.516 125.045 120.500 0.050 0.000 2.637 127 R HA 0.456 4.813 4.340 0.027 0.000 0.291 127 R C -0.490 175.832 176.300 0.037 0.000 0.963 127 R CA -1.050 55.074 56.100 0.040 0.000 0.901 127 R CB 1.586 31.910 30.300 0.040 0.000 1.160 127 R HN 0.522 nan 8.270 nan 0.000 0.457 128 I N 1.672 122.259 120.570 0.029 0.000 2.330 128 I HA 0.134 4.321 4.170 0.027 0.000 0.289 128 I C 0.811 176.944 176.117 0.027 0.000 1.001 128 I CA -1.376 59.939 61.300 0.025 0.000 1.193 128 I CB 0.790 38.797 38.000 0.011 0.000 1.345 128 I HN 0.517 nan 8.210 nan 0.000 0.461 129 C N 7.071 126.396 119.300 0.042 0.000 2.590 129 C HA 0.004 4.480 4.460 0.027 0.000 0.411 129 C C 2.064 177.063 174.990 0.016 0.000 1.420 129 C CA -0.059 58.990 59.018 0.051 0.000 1.643 129 C CB -0.477 27.337 27.740 0.123 0.000 2.528 129 C HN 0.986 nan 8.230 nan 0.000 0.606 130 K N 3.845 124.255 120.400 0.017 0.000 2.288 130 K HA -0.075 4.261 4.320 0.027 0.000 0.201 130 K C 1.617 178.212 176.600 -0.008 0.000 1.048 130 K CA 1.401 57.689 56.287 0.002 0.000 0.956 130 K CB -0.014 32.490 32.500 0.007 0.000 0.746 130 K HN 0.781 nan 8.250 nan 0.000 0.461 131 N N 0.776 119.477 118.700 0.002 0.000 2.135 131 N HA -0.115 4.641 4.740 0.027 0.000 0.186 131 N C 0.087 175.549 175.510 -0.080 0.000 1.027 131 N CA 1.015 54.059 53.050 -0.010 0.000 0.849 131 N CB -0.093 38.419 38.487 0.041 0.000 1.002 131 N HN 0.201 nan 8.380 nan 0.000 0.425 132 N N -0.146 118.451 118.700 -0.173 0.000 2.549 132 N HA 0.166 4.923 4.740 0.027 0.000 0.290 132 N C -2.355 172.956 175.510 -0.332 0.000 1.122 132 N CA -1.168 51.670 53.050 -0.352 0.000 0.885 132 N CB 2.279 40.320 38.487 -0.744 0.000 1.455 132 N HN -0.200 nan 8.380 nan 0.000 0.521 133 P HA -0.092 nan 4.420 nan 0.000 0.220 133 P C 0.245 177.497 177.300 -0.079 0.000 1.148 133 P CA 1.021 64.065 63.100 -0.092 0.000 0.803 133 P CB 0.285 31.948 31.700 -0.061 0.000 0.782 134 N N -0.777 117.849 118.700 -0.124 0.000 2.519 134 N HA -0.116 4.641 4.740 0.027 0.000 0.186 134 N C 0.449 175.985 175.510 0.045 0.000 1.062 134 N CA 0.542 53.562 53.050 -0.049 0.000 0.910 134 N CB -1.149 37.309 38.487 -0.047 0.000 0.958 134 N HN 0.502 nan 8.380 nan 0.000 0.445 135 H N 1.133 120.204 119.070 0.003 0.000 3.086 135 H HA 0.131 4.702 4.556 0.026 0.000 0.265 135 H C -2.016 173.316 175.328 0.006 0.000 1.092 135 H CA -1.843 54.208 56.048 0.004 0.000 1.487 135 H CB 0.386 30.150 29.762 0.003 0.000 1.514 135 H HN 0.068 nan 8.280 nan 0.000 0.497 136 P HA 0.068 nan 4.420 nan 0.000 0.275 136 P C -0.950 176.384 177.300 0.057 0.000 1.276 136 P CA -0.218 62.925 63.100 0.071 0.000 0.782 136 P CB 0.421 32.153 31.700 0.053 0.000 0.851 137 N N 2.483 121.216 118.700 0.056 0.000 2.314 137 N HA 0.431 5.187 4.740 0.027 0.000 0.294 137 N C -0.869 174.671 175.510 0.050 0.000 1.029 137 N CA -0.702 52.375 53.050 0.045 0.000 0.845 137 N CB 1.492 40.005 38.487 0.045 0.000 1.321 137 N HN 0.241 nan 8.380 nan 0.000 0.481 138 N N 2.752 121.482 118.700 0.050 0.000 2.572 138 N HA 0.222 4.978 4.740 0.027 0.000 0.287 138 N C 0.339 175.890 175.510 0.068 0.000 1.136 138 N CA -0.260 52.835 53.050 0.075 0.000 0.900 138 N CB 1.264 39.804 38.487 0.088 0.000 1.484 138 N HN 0.517 nan 8.380 nan 0.000 0.526 139 I N 1.683 122.299 120.570 0.076 0.000 2.381 139 I HA -0.234 3.952 4.170 0.027 0.000 0.255 139 I C 1.046 177.083 176.117 -0.134 0.000 1.140 139 I CA 1.594 62.883 61.300 -0.019 0.000 1.404 139 I CB -0.221 37.780 38.000 0.002 0.000 1.075 139 I HN 0.399 nan 8.210 nan 0.000 0.433 140 F N 0.295 120.252 119.950 0.012 0.000 2.678 140 F HA 0.368 4.895 4.527 0.001 0.000 0.305 140 F C 0.776 176.585 175.800 0.014 0.000 1.090 140 F CA -0.039 57.969 58.000 0.013 0.000 1.272 140 F CB 0.451 39.460 39.000 0.015 0.000 1.060 140 F HN -0.178 nan 8.300 nan 0.000 0.576 141 I N 0.044 120.696 120.570 0.137 0.000 2.354 141 I HA 0.159 4.346 4.170 0.027 0.000 0.286 141 I C 1.127 177.267 176.117 0.038 0.000 1.007 141 I CA -0.457 60.895 61.300 0.087 0.000 1.167 141 I CB 1.421 39.469 38.000 0.080 0.000 1.320 141 I HN -0.061 nan 8.210 nan 0.000 0.458 142 E N 4.266 124.479 120.200 0.022 0.000 2.038 142 E HA -0.237 4.129 4.350 0.027 0.000 0.195 142 E C 2.199 178.800 176.600 0.002 0.000 1.000 142 E CA 1.709 58.108 56.400 -0.001 0.000 0.803 142 E CB 0.022 29.720 29.700 -0.003 0.000 0.750 142 E HN 0.840 nan 8.360 nan 0.000 0.448 143 A N 1.514 124.340 122.820 0.010 0.000 1.971 143 A HA -0.210 4.126 4.320 0.027 0.000 0.222 143 A C 2.098 179.686 177.584 0.006 0.000 1.182 143 A CA 1.946 53.988 52.037 0.008 0.000 0.649 143 A CB -0.747 18.261 19.000 0.014 0.000 0.818 143 A HN 0.443 nan 8.150 nan 0.000 0.458 144 I N -4.925 115.652 120.570 0.011 0.000 3.707 144 I HA 0.486 4.672 4.170 0.027 0.000 0.330 144 I C 0.420 176.542 176.117 0.009 0.000 1.572 144 I CA -0.107 61.199 61.300 0.011 0.000 1.104 144 I CB -0.038 37.975 38.000 0.022 0.000 1.240 144 I HN 0.060 nan 8.210 nan 0.000 0.475 145 K N 2.780 123.178 120.400 -0.003 0.000 2.484 145 K HA 0.378 4.714 4.320 0.027 0.000 0.280 145 K C -2.674 173.918 176.600 -0.014 0.000 1.013 145 K CA -0.967 55.310 56.287 -0.016 0.000 1.029 145 K CB -1.187 31.291 32.500 -0.037 0.000 0.902 145 K HN 0.290 nan 8.250 nan 0.000 0.481 146 P HA 0.076 nan 4.420 nan 0.000 0.275 146 P C -0.722 176.571 177.300 -0.013 0.000 1.270 146 P CA -0.485 62.612 63.100 -0.005 0.000 0.791 146 P CB 0.392 32.094 31.700 0.003 0.000 1.089 147 N N -0.602 118.092 118.700 -0.010 0.000 2.626 147 N HA 0.391 5.147 4.740 0.027 0.000 0.242 147 N C 0.548 176.052 175.510 -0.010 0.000 1.005 147 N CA -0.209 52.833 53.050 -0.013 0.000 0.905 147 N CB -0.138 38.340 38.487 -0.016 0.000 1.128 147 N HN 0.665 nan 8.380 nan 0.000 0.512 148 G N 2.119 110.911 108.800 -0.013 0.000 2.582 148 G HA2 -0.424 3.552 3.960 0.027 0.000 0.288 148 G HA3 -0.424 3.552 3.960 0.027 0.000 0.288 148 G C 0.398 175.295 174.900 -0.006 0.000 1.247 148 G CA 0.371 45.465 45.100 -0.011 0.000 0.972 148 G HN 0.668 nan 8.290 nan 0.000 0.557 149 D N -0.075 120.324 120.400 -0.002 0.000 2.519 149 D HA 0.579 5.235 4.640 0.027 0.000 0.238 149 D C 0.989 177.294 176.300 0.007 0.000 1.192 149 D CA 1.776 55.778 54.000 0.003 0.000 0.835 149 D CB -0.403 40.400 40.800 0.004 0.000 0.975 149 D HN 1.916 nan 8.370 nan 0.000 0.490 150 V N -4.196 115.722 119.914 0.006 0.000 3.181 150 V HA 0.587 4.723 4.120 0.027 0.000 0.308 150 V C 0.190 176.290 176.094 0.012 0.000 1.214 150 V CA -1.599 60.708 62.300 0.011 0.000 1.053 150 V CB 1.097 32.926 31.823 0.010 0.000 1.069 150 V HN 0.291 nan 8.190 nan 0.000 0.441 151 C N 3.034 122.347 119.300 0.022 0.000 2.592 151 C HA 0.245 4.721 4.460 0.027 0.000 0.408 151 C C 2.316 177.301 174.990 -0.009 0.000 1.436 151 C CA 0.870 59.902 59.018 0.024 0.000 1.595 151 C CB -0.800 26.979 27.740 0.064 0.000 2.487 151 C HN 1.170 nan 8.230 nan 0.000 0.610 152 R N 3.895 124.385 120.500 -0.015 0.000 2.153 152 R HA -0.141 4.215 4.340 0.027 0.000 0.252 152 R C 1.446 177.700 176.300 -0.078 0.000 1.158 152 R CA 2.754 58.832 56.100 -0.037 0.000 0.975 152 R CB -0.106 30.178 30.300 -0.027 0.000 0.871 152 R HN 0.777 nan 8.270 nan 0.000 0.450 153 V N -0.467 119.364 119.914 -0.139 0.000 2.341 153 V HA -0.149 3.987 4.120 0.027 0.000 0.240 153 V C 2.137 178.105 176.094 -0.211 0.000 1.035 153 V CA 1.523 63.660 62.300 -0.272 0.000 1.033 153 V CB 0.211 31.612 31.823 -0.704 0.000 0.678 153 V HN 0.790 nan 8.190 nan 0.000 0.464 154 C N -0.666 118.543 119.300 -0.151 0.000 3.491 154 C HA 0.663 5.140 4.460 0.027 0.000 0.298 154 C C 1.644 176.632 174.990 -0.004 0.000 1.424 154 C CA -0.210 58.776 59.018 -0.052 0.000 1.772 154 C CB -0.129 27.627 27.740 0.028 0.000 2.447 154 C HN 0.982 nan 8.230 nan 0.000 0.670 155 G N 1.172 109.969 108.800 -0.005 0.000 2.221 155 G HA2 0.122 4.098 3.960 0.027 0.000 0.265 155 G HA3 0.122 4.098 3.960 0.027 0.000 0.265 155 G C 0.416 175.329 174.900 0.022 0.000 1.041 155 G CA 0.346 45.449 45.100 0.006 0.000 0.807 155 G HN 1.297 nan 8.290 nan 0.000 0.502 156 G N -0.673 108.153 108.800 0.043 0.000 2.504 156 G HA2 0.758 4.734 3.960 0.027 0.000 0.288 156 G HA3 0.758 4.734 3.960 0.027 0.000 0.288 156 G C 0.624 175.544 174.900 0.034 0.000 1.182 156 G CA 0.318 45.444 45.100 0.043 0.000 0.894 156 G HN 1.629 nan 8.290 nan 0.000 0.521 157 A N 0.675 123.510 122.820 0.025 0.000 2.546 157 A HA 0.465 4.801 4.320 0.027 0.000 0.243 157 A C 0.399 177.998 177.584 0.024 0.000 1.063 157 A CA 0.008 52.057 52.037 0.020 0.000 0.757 157 A CB -0.200 18.809 19.000 0.015 0.000 0.991 157 A HN 1.273 nan 8.150 nan 0.000 0.503 158 L N 1.589 122.827 121.223 0.023 0.000 2.365 158 L HA 0.870 5.226 4.340 0.027 0.000 0.273 158 L C -0.166 176.716 176.870 0.021 0.000 1.000 158 L CA -0.464 54.391 54.840 0.026 0.000 0.819 158 L CB 1.886 43.965 42.059 0.033 0.000 1.284 158 L HN 0.742 nan 8.230 nan 0.000 0.418 159 S N 2.458 118.170 115.700 0.019 0.000 2.798 159 S HA 0.949 5.436 4.470 0.027 0.000 0.312 159 S C -0.184 174.427 174.600 0.019 0.000 1.122 159 S CA -0.401 57.810 58.200 0.017 0.000 0.949 159 S CB 1.821 65.028 63.200 0.012 0.000 1.235 159 S HN 1.132 nan 8.310 nan 0.000 0.552 160 A N 0.537 123.368 122.820 0.018 0.000 2.325 160 A HA 0.773 5.109 4.320 0.027 0.000 0.333 160 A C -0.321 177.270 177.584 0.011 0.000 1.155 160 A CA -1.088 50.960 52.037 0.018 0.000 0.814 160 A CB 0.560 19.572 19.000 0.021 0.000 1.206 160 A HN 0.810 nan 8.150 nan 0.000 0.482 161 R N 1.266 121.771 120.500 0.008 0.000 2.404 161 R HA 0.549 4.906 4.340 0.027 0.000 0.291 161 R C 0.674 176.975 176.300 0.001 0.000 1.025 161 R CA 0.185 56.286 56.100 0.003 0.000 0.991 161 R CB 1.113 31.413 30.300 0.001 0.000 1.053 161 R HN 0.667 nan 8.270 nan 0.000 0.479 162 A N 1.857 124.676 122.820 -0.002 0.000 2.251 162 A HA -0.022 4.314 4.320 0.027 0.000 0.209 162 A C 0.506 178.084 177.584 -0.009 0.000 1.187 162 A CA 0.458 52.493 52.037 -0.004 0.000 0.823 162 A CB -0.265 18.733 19.000 -0.003 0.000 0.846 162 A HN 0.824 nan 8.150 nan 0.000 0.486 163 D N 0.601 120.995 120.400 -0.010 0.000 2.178 163 D HA -0.115 4.541 4.640 0.027 0.000 0.202 163 D C 0.887 177.174 176.300 -0.022 0.000 0.974 163 D CA 1.146 55.136 54.000 -0.016 0.000 0.841 163 D CB -0.162 40.629 40.800 -0.015 0.000 0.953 163 D HN 0.304 nan 8.370 nan 0.000 0.478 164 D N 0.400 120.790 120.400 -0.016 0.000 2.219 164 D HA -0.074 4.582 4.640 0.027 0.000 0.205 164 D C 1.200 177.486 176.300 -0.024 0.000 0.970 164 D CA 0.742 54.730 54.000 -0.019 0.000 0.851 164 D CB -0.019 40.778 40.800 -0.004 0.000 0.943 164 D HN 0.231 nan 8.370 nan 0.000 0.488 165 Q N 0.481 120.270 119.800 -0.017 0.000 2.211 165 Q HA 0.058 4.415 4.340 0.027 0.000 0.231 165 Q C -0.282 175.704 176.000 -0.023 0.000 0.865 165 Q CA 0.043 55.835 55.803 -0.018 0.000 0.997 165 Q CB 0.323 29.058 28.738 -0.005 0.000 1.101 165 Q HN 0.098 nan 8.270 nan 0.000 0.468 166 D N 1.156 121.537 120.400 -0.032 0.000 2.638 166 D HA 0.095 4.751 4.640 0.027 0.000 0.245 166 D C 0.561 176.833 176.300 -0.047 0.000 1.176 166 D CA -0.139 53.841 54.000 -0.033 0.000 0.996 166 D CB 0.330 41.112 40.800 -0.030 0.000 1.012 166 D HN 0.094 nan 8.370 nan 0.000 0.515 167 E N 0.627 120.800 120.200 -0.045 0.000 2.273 167 E HA -0.177 4.190 4.350 0.027 0.000 0.198 167 E C 1.864 178.436 176.600 -0.046 0.000 1.002 167 E CA 0.916 57.285 56.400 -0.052 0.000 0.828 167 E CB 0.220 29.897 29.700 -0.039 0.000 0.747 167 E HN 0.549 nan 8.360 nan 0.000 0.491 168 G N 1.432 110.212 108.800 -0.034 0.000 2.511 168 G HA2 -0.277 3.700 3.960 0.027 0.000 0.216 168 G HA3 -0.277 3.700 3.960 0.027 0.000 0.216 168 G C 1.658 176.538 174.900 -0.032 0.000 1.218 168 G CA 0.914 45.998 45.100 -0.026 0.000 0.788 168 G HN 0.374 nan 8.290 nan 0.000 0.560 169 A N -0.089 122.708 122.820 -0.039 0.000 2.067 169 A HA 0.264 4.600 4.320 0.027 0.000 0.217 169 A C 2.346 179.887 177.584 -0.072 0.000 1.156 169 A CA 0.807 52.820 52.037 -0.041 0.000 0.683 169 A CB -0.208 18.771 19.000 -0.035 0.000 0.808 169 A HN 0.376 nan 8.150 nan 0.000 0.455 170 I N -0.110 120.391 120.570 -0.114 0.000 2.500 170 I HA -0.169 4.018 4.170 0.027 0.000 0.252 170 I C 2.014 177.967 176.117 -0.274 0.000 1.142 170 I CA 0.819 61.979 61.300 -0.233 0.000 1.451 170 I CB -0.176 37.672 38.000 -0.252 0.000 1.093 170 I HN 0.354 nan 8.210 nan 0.000 0.430 171 N N 0.489 119.116 118.700 -0.122 0.000 2.376 171 N HA -0.083 4.674 4.740 0.027 0.000 0.177 171 N C 1.647 177.178 175.510 0.035 0.000 1.024 171 N CA 0.697 53.732 53.050 -0.025 0.000 0.893 171 N CB 0.155 38.636 38.487 -0.009 0.000 0.980 171 N HN 0.380 nan 8.380 nan 0.000 0.439 172 K N 1.133 121.539 120.400 0.010 0.000 2.031 172 K HA 0.011 4.347 4.320 0.027 0.000 0.205 172 K C 2.088 178.728 176.600 0.067 0.000 1.049 172 K CA 0.757 57.065 56.287 0.034 0.000 0.939 172 K CB 0.008 32.517 32.500 0.014 0.000 0.717 172 K HN 0.059 nan 8.250 nan 0.000 0.438 173 R N -0.131 120.397 120.500 0.047 0.000 2.096 173 R HA -0.105 4.251 4.340 0.027 0.000 0.235 173 R C 1.986 178.443 176.300 0.262 0.000 1.127 173 R CA 1.378 57.538 56.100 0.100 0.000 0.968 173 R CB -0.158 30.163 30.300 0.036 0.000 0.861 173 R HN 0.448 nan 8.270 nan 0.000 0.440 174 H N -0.903 118.258 119.070 0.151 0.000 2.512 174 H HA -0.020 4.552 4.556 0.027 0.000 0.279 174 H C 1.152 176.652 175.328 0.287 0.000 0.999 174 H CA 0.206 56.423 56.048 0.282 0.000 1.283 174 H CB 0.386 30.267 29.762 0.198 0.000 1.421 174 H HN 0.148 nan 8.280 nan 0.000 0.554 175 D N 0.655 121.226 120.400 0.284 0.000 2.178 175 D HA -0.100 4.556 4.640 0.027 0.000 0.202 175 D C 2.075 178.475 176.300 0.167 0.000 0.974 175 D CA 0.682 54.796 54.000 0.190 0.000 0.841 175 D CB 0.051 40.917 40.800 0.110 0.000 0.953 175 D HN 0.411 nan 8.370 nan 0.000 0.478 176 I N -0.402 120.266 120.570 0.163 0.000 2.233 176 I HA -0.258 3.929 4.170 0.027 0.000 0.243 176 I C 2.223 178.399 176.117 0.098 0.000 1.093 176 I CA 0.810 62.175 61.300 0.108 0.000 1.380 176 I CB -0.283 37.775 38.000 0.096 0.000 1.067 176 I HN -0.005 nan 8.210 nan 0.000 0.413 177 Y N 1.027 121.358 120.300 0.052 0.000 2.133 177 Y HA -0.258 4.309 4.550 0.028 0.000 0.287 177 Y C 2.033 177.806 175.900 -0.211 0.000 1.134 177 Y CA 1.664 59.703 58.100 -0.101 0.000 1.133 177 Y CB -0.384 37.974 38.460 -0.171 0.000 0.987 177 Y HN 0.051 nan 8.280 nan 0.000 0.502 178 Y N 0.158 120.504 120.300 0.077 0.000 2.502 178 Y HA 0.010 4.577 4.550 0.030 0.000 0.295 178 Y C 0.630 176.494 175.900 -0.061 0.000 1.193 178 Y CA 0.071 58.168 58.100 -0.005 0.000 1.295 178 Y CB -0.564 37.927 38.460 0.052 0.000 1.059 178 Y HN 0.051 nan 8.280 nan 0.000 0.514 179 N N 1.059 119.761 118.700 0.002 0.000 2.400 179 N HA -0.057 4.700 4.740 0.027 0.000 0.267 179 N C 1.001 176.455 175.510 -0.093 0.000 1.208 179 N CA 0.548 53.586 53.050 -0.021 0.000 0.951 179 N CB 0.737 39.210 38.487 -0.024 0.000 1.227 179 N HN 0.314 nan 8.380 nan 0.000 0.488 180 T N -0.450 114.085 114.554 -0.032 0.000 3.081 180 T HA 0.019 4.385 4.350 0.027 0.000 0.255 180 T C 1.781 176.478 174.700 -0.005 0.000 1.113 180 T CA 0.254 62.341 62.100 -0.021 0.000 1.082 180 T CB 0.002 68.930 68.868 0.100 0.000 0.939 180 T HN 0.114 nan 8.240 nan 0.000 0.506 181 V N 3.344 123.251 119.914 -0.012 0.000 2.229 181 V HA -0.036 4.100 4.120 0.027 0.000 0.243 181 V C 1.985 178.055 176.094 -0.041 0.000 1.042 181 V CA 2.108 64.399 62.300 -0.015 0.000 1.000 181 V CB -0.381 31.436 31.823 -0.011 0.000 0.637 181 V HN 0.789 nan 8.190 nan 0.000 0.446 182 D N -1.956 118.408 120.400 -0.060 0.000 2.563 182 D HA 0.214 4.870 4.640 0.027 0.000 0.256 182 D C 0.618 176.855 176.300 -0.105 0.000 1.400 182 D CA 0.604 54.555 54.000 -0.082 0.000 0.800 182 D CB -0.255 40.507 40.800 -0.064 0.000 1.145 182 D HN 0.324 nan 8.370 nan 0.000 0.501 183 G N 0.256 108.983 108.800 -0.123 0.000 2.695 183 G HA2 0.329 4.305 3.960 0.027 0.000 0.213 183 G HA3 0.329 4.305 3.960 0.027 0.000 0.213 183 G C 0.914 175.673 174.900 -0.234 0.000 1.406 183 G CA 0.233 45.249 45.100 -0.140 0.000 1.049 183 G HN -0.003 nan 8.290 nan 0.000 0.573 184 T N 0.218 114.590 114.554 -0.305 0.000 2.777 184 T HA -0.120 4.246 4.350 0.027 0.000 0.266 184 T C 2.401 176.647 174.700 -0.758 0.000 1.040 184 T CA 0.928 62.769 62.100 -0.433 0.000 1.141 184 T CB -0.250 68.402 68.868 -0.360 0.000 0.868 184 T HN 0.083 nan 8.240 nan 0.000 0.444 185 L N 1.308 121.949 121.223 -0.970 0.000 2.083 185 L HA 0.090 4.446 4.340 0.027 0.000 0.209 185 L C 2.706 178.977 176.870 -0.999 0.000 1.083 185 L CA 1.391 55.580 54.840 -1.084 0.000 0.752 185 L CB -1.002 40.506 42.059 -0.919 0.000 0.899 185 L HN 0.272 nan 8.230 nan 0.000 0.433 186 A N -0.906 121.583 122.820 -0.552 0.000 1.933 186 A HA -0.159 4.177 4.320 0.027 0.000 0.218 186 A C 2.460 179.904 177.584 -0.234 0.000 1.175 186 A CA 1.692 53.559 52.037 -0.283 0.000 0.628 186 A CB -0.961 17.945 19.000 -0.156 0.000 0.814 186 A HN 0.463 nan 8.150 nan 0.000 0.444 187 A N -0.261 122.391 122.820 -0.280 0.000 1.933 187 A HA 0.148 4.484 4.320 0.027 0.000 0.218 187 A C 2.452 179.954 177.584 -0.137 0.000 1.175 187 A CA 2.107 54.058 52.037 -0.144 0.000 0.628 187 A CB -0.846 18.127 19.000 -0.045 0.000 0.814 187 A HN 1.029 nan 8.150 nan 0.000 0.444 188 A N -1.577 120.871 122.820 -0.620 0.000 1.930 188 A HA 0.086 4.422 4.320 0.027 0.000 0.215 188 A C 2.051 179.587 177.584 -0.081 0.000 1.176 188 A CA 1.237 52.872 52.037 -0.670 0.000 0.632 188 A CB -0.638 17.717 19.000 -1.076 0.000 0.819 188 A HN 0.506 nan 8.150 nan 0.000 0.445 189 Y N -1.440 118.761 120.300 -0.165 0.000 2.200 189 Y HA -0.200 4.366 4.550 0.027 0.000 0.290 189 Y C 2.268 178.085 175.900 -0.138 0.000 1.137 189 Y CA 0.555 58.559 58.100 -0.159 0.000 1.163 189 Y CB -1.479 36.901 38.460 -0.133 0.000 0.988 189 Y HN 0.543 nan 8.280 nan 0.000 0.518 190 Y N -0.290 119.965 120.300 -0.075 0.000 2.102 190 Y HA -0.375 4.191 4.550 0.027 0.000 0.280 190 Y C 2.090 177.819 175.900 -0.285 0.000 1.178 190 Y CA 1.774 59.744 58.100 -0.217 0.000 1.146 190 Y CB -0.961 37.310 38.460 -0.314 0.000 0.968 190 Y HN 0.091 nan 8.280 nan 0.000 0.504 191 Y N 0.336 120.611 120.300 -0.041 0.000 2.200 191 Y HA -0.162 4.404 4.550 0.027 0.000 0.290 191 Y C 2.681 178.570 175.900 -0.019 0.000 1.137 191 Y CA 1.828 59.942 58.100 0.023 0.000 1.163 191 Y CB -0.694 37.927 38.460 0.268 0.000 0.988 191 Y HN 0.052 nan 8.280 nan 0.000 0.518 192 K N 0.405 120.727 120.400 -0.131 0.000 2.044 192 K HA -0.229 4.107 4.320 0.027 0.000 0.210 192 K C 1.460 177.830 176.600 -0.385 0.000 1.049 192 K CA 1.874 57.767 56.287 -0.657 0.000 0.927 192 K CB -0.195 31.788 32.500 -0.862 0.000 0.713 192 K HN 0.273 nan 8.250 nan 0.000 0.443 193 N N 0.692 119.211 118.700 -0.303 0.000 2.520 193 N HA -0.130 4.626 4.740 0.027 0.000 0.185 193 N C 1.368 176.688 175.510 -0.315 0.000 1.068 193 N CA 1.257 54.139 53.050 -0.280 0.000 0.911 193 N CB 0.058 38.407 38.487 -0.230 0.000 0.961 193 N HN 0.542 nan 8.380 nan 0.000 0.446 194 M N -3.264 116.107 119.600 -0.381 0.000 2.347 194 M HA 0.507 5.004 4.480 0.027 0.000 0.302 194 M C 1.368 177.332 176.300 -0.560 0.000 1.051 194 M CA -0.223 54.826 55.300 -0.419 0.000 0.988 194 M CB 0.733 33.023 32.600 -0.517 0.000 1.475 194 M HN -0.142 nan 8.290 nan 0.000 0.530 195 A N 1.590 124.037 122.820 -0.622 0.000 1.883 195 A HA 0.023 4.359 4.320 0.027 0.000 0.217 195 A C 2.417 179.579 177.584 -0.703 0.000 1.186 195 A CA 2.417 53.836 52.037 -1.030 0.000 0.624 195 A CB -0.935 17.796 19.000 -0.448 0.000 0.822 195 A HN 0.713 nan 8.150 nan 0.000 0.444 196 A N -0.625 121.956 122.820 -0.399 0.000 1.873 196 A HA 0.089 4.425 4.320 0.027 0.000 0.215 196 A C 2.419 179.861 177.584 -0.237 0.000 1.186 196 A CA 2.907 54.785 52.037 -0.266 0.000 0.616 196 A CB -1.053 17.838 19.000 -0.182 0.000 0.823 196 A HN 0.764 nan 8.150 nan 0.000 0.442 197 K N -0.087 120.175 120.400 -0.230 0.000 2.074 197 K HA -0.189 4.147 4.320 0.027 0.000 0.209 197 K C 1.645 178.163 176.600 -0.137 0.000 1.048 197 K CA 2.033 58.225 56.287 -0.158 0.000 0.926 197 K CB -0.708 31.708 32.500 -0.139 0.000 0.713 197 K HN 0.602 nan 8.250 nan 0.000 0.444 198 E N -1.588 118.478 120.200 -0.222 0.000 2.447 198 E HA 0.136 4.503 4.350 0.027 0.000 0.195 198 E C 1.145 177.686 176.600 -0.098 0.000 1.028 198 E CA 0.594 56.934 56.400 -0.099 0.000 0.876 198 E CB 0.295 29.981 29.700 -0.022 0.000 0.885 198 E HN 0.743 nan 8.360 nan 0.000 0.500 199 G N 2.393 111.054 108.800 -0.231 0.000 2.246 199 G HA2 -0.272 3.704 3.960 0.027 0.000 0.273 199 G HA3 -0.272 3.704 3.960 0.027 0.000 0.273 199 G C 0.000 174.837 174.900 -0.106 0.000 1.055 199 G CA 0.686 45.692 45.100 -0.157 0.000 0.851 199 G HN 0.277 nan 8.290 nan 0.000 0.500 200 F N -1.587 118.314 119.950 -0.083 0.000 2.509 200 F HA 0.877 5.420 4.527 0.027 0.000 0.334 200 F C 0.021 175.734 175.800 -0.145 0.000 1.060 200 F CA -2.245 55.659 58.000 -0.160 0.000 0.997 200 F CB 1.348 40.286 39.000 -0.103 0.000 1.271 200 F HN 0.059 nan 8.300 nan 0.000 0.488 201 V N 1.717 121.662 119.914 0.052 0.000 2.483 201 V HA 0.255 4.391 4.120 0.027 0.000 0.295 201 V C -1.371 174.939 176.094 0.359 0.000 1.035 201 V CA -0.766 61.582 62.300 0.081 0.000 0.896 201 V CB 1.312 33.093 31.823 -0.071 0.000 0.986 201 V HN 0.786 nan 8.190 nan 0.000 0.447 202 Y N 5.488 125.917 120.300 0.214 0.000 2.356 202 Y HA 0.641 5.207 4.550 0.027 0.000 0.334 202 Y C -0.262 175.757 175.900 0.199 0.000 0.958 202 Y CA -0.584 57.669 58.100 0.255 0.000 1.196 202 Y CB 1.100 39.698 38.460 0.230 0.000 1.137 202 Y HN 0.542 nan 8.280 nan 0.000 0.485 203 I N 6.335 126.846 120.570 -0.098 0.000 2.321 203 I HA 0.250 4.436 4.170 0.027 0.000 0.291 203 I C -0.534 175.504 176.117 -0.133 0.000 0.998 203 I CA -0.477 60.805 61.300 -0.030 0.000 1.227 203 I CB 1.275 39.289 38.000 0.023 0.000 1.368 203 I HN 0.559 nan 8.210 nan 0.000 0.466 204 E N 6.129 126.339 120.200 0.016 0.000 2.197 204 E HA 0.459 4.826 4.350 0.027 0.000 0.281 204 E C -1.192 175.437 176.600 0.047 0.000 0.995 204 E CA -0.816 55.615 56.400 0.051 0.000 0.808 204 E CB 1.765 31.553 29.700 0.146 0.000 1.093 204 E HN 0.222 nan 8.360 nan 0.000 0.394 205 L N 3.244 124.493 121.223 0.043 0.000 2.319 205 L HA 0.165 4.521 4.340 0.027 0.000 0.281 205 L C -0.368 176.535 176.870 0.055 0.000 1.005 205 L CA -0.742 54.123 54.840 0.042 0.000 0.828 205 L CB 1.291 43.366 42.059 0.027 0.000 1.227 205 L HN 0.475 nan 8.230 nan 0.000 0.415 206 D N 2.544 122.976 120.400 0.054 0.000 2.402 206 D HA 0.019 4.675 4.640 0.027 0.000 0.268 206 D C 1.229 177.558 176.300 0.049 0.000 1.294 206 D CA 0.388 54.421 54.000 0.055 0.000 0.945 206 D CB 1.084 41.913 40.800 0.049 0.000 1.112 206 D HN 0.734 nan 8.370 nan 0.000 0.517 207 G N 2.409 111.241 108.800 0.053 0.000 2.956 207 G HA2 0.264 4.241 3.960 0.027 0.000 0.207 207 G HA3 0.264 4.241 3.960 0.027 0.000 0.207 207 G C 0.593 175.520 174.900 0.045 0.000 1.162 207 G CA 0.706 45.833 45.100 0.046 0.000 0.796 207 G HN 0.667 nan 8.290 nan 0.000 0.527 211 I N 1.099 121.683 120.570 0.024 0.000 2.817 211 I HA -0.444 3.742 4.170 0.027 0.000 0.236 211 I C 2.083 178.211 176.117 0.017 0.000 0.836 211 I CA 3.249 64.562 61.300 0.022 0.000 1.274 211 I CB -0.322 37.691 38.000 0.022 0.000 0.982 211 I HN 0.808 nan 8.210 nan 0.000 0.404 212 D N -1.636 118.773 120.400 0.015 0.000 2.433 212 D HA 0.604 5.261 4.640 0.027 0.000 0.211 212 D C 1.830 178.137 176.300 0.012 0.000 1.114 212 D CA 0.733 54.740 54.000 0.012 0.000 0.837 212 D CB -0.296 40.510 40.800 0.009 0.000 0.984 212 D HN 0.584 nan 8.370 nan 0.000 0.505 213 S N -0.006 115.703 115.700 0.014 0.000 2.503 213 S HA 0.346 4.832 4.470 0.027 0.000 0.217 213 S C 1.841 176.451 174.600 0.017 0.000 0.999 213 S CA 0.637 58.846 58.200 0.015 0.000 0.914 213 S CB -0.258 62.952 63.200 0.016 0.000 0.782 213 S HN 0.529 nan 8.310 nan 0.000 0.520 214 I N 0.432 121.014 120.570 0.019 0.000 2.584 214 I HA 0.056 4.242 4.170 0.027 0.000 0.255 214 I C 2.213 178.339 176.117 0.016 0.000 1.145 214 I CA 1.228 62.539 61.300 0.020 0.000 1.462 214 I CB -0.138 37.876 38.000 0.023 0.000 1.102 214 I HN 0.246 nan 8.210 nan 0.000 0.433 215 K N 1.097 121.505 120.400 0.014 0.000 2.589 215 K HA -0.068 4.268 4.320 0.027 0.000 0.192 215 K C 0.730 177.337 176.600 0.011 0.000 1.029 215 K CA 1.342 57.636 56.287 0.012 0.000 1.031 215 K CB -0.850 31.657 32.500 0.010 0.000 0.821 215 K HN 0.837 nan 8.250 nan 0.000 0.502 216 D N -4.481 115.926 120.400 0.012 0.000 2.523 216 D HA 0.001 4.657 4.640 0.027 0.000 0.269 216 D C 0.984 177.293 176.300 0.015 0.000 1.374 216 D CA 0.382 54.389 54.000 0.013 0.000 0.820 216 D CB -0.557 40.248 40.800 0.009 0.000 1.211 216 D HN 0.026 nan 8.370 nan 0.000 0.502 217 T N 0.939 115.502 114.554 0.016 0.000 2.915 217 T HA -0.028 4.339 4.350 0.027 0.000 0.269 217 T C 1.686 176.393 174.700 0.012 0.000 1.071 217 T CA 1.274 63.385 62.100 0.018 0.000 1.132 217 T CB 0.100 68.981 68.868 0.022 0.000 0.878 217 T HN 0.209 nan 8.240 nan 0.000 0.479 218 L N 1.268 122.494 121.223 0.004 0.000 2.189 218 L HA 0.360 4.717 4.340 0.027 0.000 0.199 218 L C 2.761 179.623 176.870 -0.013 0.000 1.074 218 L CA 1.388 56.219 54.840 -0.016 0.000 0.783 218 L CB -1.283 40.766 42.059 -0.017 0.000 0.955 218 L HN 0.177 nan 8.230 nan 0.000 0.460 219 L N 0.101 121.337 121.223 0.023 0.000 2.051 219 L HA -0.137 4.219 4.340 0.027 0.000 0.214 219 L C 2.827 179.732 176.870 0.058 0.000 1.076 219 L CA 2.878 57.756 54.840 0.063 0.000 0.758 219 L CB -2.594 39.485 42.059 0.033 0.000 0.890 219 L HN 0.639 nan 8.230 nan 0.000 0.433 220 A N -1.648 121.190 122.820 0.030 0.000 1.908 220 A HA -0.252 4.084 4.320 0.027 0.000 0.218 220 A C 2.086 179.687 177.584 0.028 0.000 1.181 220 A CA 1.524 53.579 52.037 0.031 0.000 0.627 220 A CB -0.496 18.519 19.000 0.026 0.000 0.818 220 A HN 0.812 nan 8.150 nan 0.000 0.445 221 Q N -0.673 119.128 119.800 0.002 0.000 2.253 221 Q HA 0.336 4.692 4.340 0.027 0.000 0.210 221 Q C 0.851 176.806 176.000 -0.076 0.000 0.907 221 Q CA -0.169 55.636 55.803 0.004 0.000 0.948 221 Q CB 0.107 28.858 28.738 0.023 0.000 1.033 221 Q HN 0.677 nan 8.270 nan 0.000 0.471 222 L N -1.506 119.624 121.223 -0.154 0.000 2.590 222 L HA 0.537 4.893 4.340 0.027 0.000 0.181 222 L C 0.656 177.433 176.870 -0.155 0.000 1.134 222 L CA 0.100 54.653 54.840 -0.478 0.000 0.850 222 L CB 0.238 41.772 42.059 -0.875 0.000 1.172 222 L HN 0.086 nan 8.230 nan 0.000 0.498 223 A N 0.000 122.827 122.820 0.011 0.000 2.254 223 A HA 0.000 4.336 4.320 0.027 0.000 0.244 223 A CA 0.000 52.106 52.037 0.116 0.000 0.836 223 A CB 0.000 19.062 19.000 0.104 0.000 0.831 223 A HN 0.000 nan 8.150 nan 0.000 0.486