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 8kme_1_2 DATA FIRST_RESID 16 DATA SEQUENCE IVEGSDAEIG MSPWQVMLFR SPQELLcGAS LISDRWVLTA AHcLTENDLL DATA SEQUENCE VRIGKHSRTR YRNIEKISML EKIYIHPRYN WENLDRDIAL MKLKKPVAFS DATA SEQUENCE DYIHPVCLPD RETLLQAGYK GRVTGWGNLK ETXXGQPSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAYK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRDGKY GFYTHVFRLK KWIQKVIDQF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.151 176.117 0.056 0.000 1.063 16 I CA 0.000 61.334 61.300 0.057 0.000 1.566 16 I CB 0.000 38.020 38.000 0.034 0.000 1.214 17 V N 4.622 124.575 119.914 0.064 0.000 2.409 17 V HA 0.495 4.557 4.120 -0.096 0.000 0.291 17 V C 0.234 176.367 176.094 0.064 0.000 1.020 17 V CA -0.482 61.854 62.300 0.060 0.000 0.848 17 V CB 1.440 33.299 31.823 0.060 0.000 0.990 17 V HN 0.855 nan 8.190 nan 0.000 0.430 18 E N 1.795 122.026 120.200 0.051 0.000 2.416 18 E HA -0.170 4.122 4.350 -0.096 0.000 0.249 18 E C 0.644 177.278 176.600 0.056 0.000 1.124 18 E CA 0.987 57.416 56.400 0.048 0.000 0.732 18 E CB -1.215 28.515 29.700 0.050 0.000 1.286 18 E HN 1.003 nan 8.360 nan 0.000 0.394 19 G N -0.690 108.138 108.800 0.048 0.000 2.714 19 G HA2 0.667 4.569 3.960 -0.096 0.000 0.197 19 G HA3 0.667 4.569 3.960 -0.096 0.000 0.197 19 G C -0.108 174.809 174.900 0.027 0.000 1.449 19 G CA 0.371 45.496 45.100 0.041 0.000 1.065 19 G HN 0.169 nan 8.290 nan 0.000 0.575 20 S N -0.857 114.851 115.700 0.014 0.000 2.611 20 S HA 0.370 4.782 4.470 -0.096 0.000 0.268 20 S C -1.912 172.687 174.600 -0.002 0.000 1.156 20 S CA -0.734 57.473 58.200 0.011 0.000 0.817 20 S CB 1.790 64.999 63.200 0.014 0.000 1.122 20 S HN 0.605 nan 8.310 nan 0.000 0.466 21 D N 1.291 121.696 120.400 0.008 0.000 2.264 21 D HA 0.514 5.096 4.640 -0.096 0.000 0.249 21 D C -0.017 176.300 176.300 0.028 0.000 1.070 21 D CA -0.289 53.717 54.000 0.011 0.000 0.912 21 D CB 1.138 41.954 40.800 0.028 0.000 1.193 21 D HN 0.605 nan 8.370 nan 0.000 0.427 22 A N 2.032 124.875 122.820 0.038 0.000 2.388 22 A HA 0.195 4.457 4.320 -0.096 0.000 0.257 22 A C 0.412 178.048 177.584 0.087 0.000 1.095 22 A CA -0.476 51.576 52.037 0.025 0.000 0.791 22 A CB 0.221 19.211 19.000 -0.017 0.000 1.029 22 A HN 0.517 nan 8.150 nan 0.000 0.489 23 E N 1.050 121.240 120.200 -0.016 0.000 2.374 23 E HA 0.311 4.603 4.350 -0.096 0.000 0.260 23 E C -0.726 175.779 176.600 -0.157 0.000 1.101 23 E CA -0.618 55.746 56.400 -0.059 0.000 0.907 23 E CB 0.511 30.176 29.700 -0.058 0.000 1.014 23 E HN 0.500 nan 8.360 nan 0.000 0.427 24 I N 1.507 121.928 120.570 -0.249 0.000 2.815 24 I HA -0.004 4.108 4.170 -0.096 0.000 0.291 24 I C 1.604 177.640 176.117 -0.134 0.000 1.209 24 I CA 1.439 62.553 61.300 -0.311 0.000 1.431 24 I CB -0.100 37.750 38.000 -0.250 0.000 1.351 24 I HN 0.841 nan 8.210 nan 0.000 0.585 25 G N 4.558 113.315 108.800 -0.073 0.000 2.186 25 G HA2 -0.372 3.530 3.960 -0.096 0.000 0.266 25 G HA3 -0.372 3.530 3.960 -0.096 0.000 0.266 25 G C 1.122 175.873 174.900 -0.248 0.000 0.982 25 G CA 0.729 45.771 45.100 -0.097 0.000 0.670 25 G HN 0.653 nan 8.290 nan 0.000 0.533 26 M N -0.248 119.195 119.600 -0.262 0.000 2.213 26 M HA 0.040 4.462 4.480 -0.096 0.000 0.263 26 M C 1.051 176.989 176.300 -0.603 0.000 1.062 26 M CA 1.825 56.921 55.300 -0.340 0.000 1.105 26 M CB 0.149 32.609 32.600 -0.233 0.000 1.385 26 M HN 0.178 nan 8.290 nan 0.000 0.417 27 S N 0.014 115.304 115.700 -0.683 0.000 2.272 27 S HA 0.250 4.662 4.470 -0.096 0.000 0.207 27 S C -1.969 171.933 174.600 -1.163 0.000 1.336 27 S CA -1.044 56.493 58.200 -1.105 0.000 1.259 27 S CB 0.596 63.415 63.200 -0.635 0.000 1.130 27 S HN 0.192 nan 8.310 nan 0.000 0.444 28 P HA -0.126 nan 4.420 nan 0.000 0.219 28 P C 0.736 177.812 177.300 -0.373 0.000 1.145 28 P CA 1.248 64.006 63.100 -0.571 0.000 0.813 28 P CB -0.228 31.240 31.700 -0.387 0.000 0.771 29 W N -1.575 119.709 121.300 -0.027 0.000 3.278 29 W HA 0.420 5.027 4.660 -0.087 0.000 0.308 29 W C 0.450 176.988 176.519 0.033 0.000 1.253 29 W CA -0.599 56.744 57.345 -0.004 0.000 1.759 29 W CB -1.438 28.007 29.460 -0.025 0.000 1.093 29 W HN -0.191 nan 8.180 nan 0.000 0.648 30 Q N 2.513 122.306 119.800 -0.012 0.000 2.271 30 Q HA 0.293 4.575 4.340 -0.096 0.000 0.273 30 Q C -0.625 175.500 176.000 0.208 0.000 1.051 30 Q CA 0.188 56.052 55.803 0.103 0.000 0.901 30 Q CB 0.821 29.494 28.738 -0.109 0.000 1.174 30 Q HN 0.138 nan 8.270 nan 0.000 0.385 31 V N 5.266 125.342 119.914 0.270 0.000 2.881 31 V HA 0.544 4.606 4.120 -0.096 0.000 0.316 31 V C -0.244 176.076 176.094 0.376 0.000 1.070 31 V CA -0.994 61.475 62.300 0.282 0.000 0.976 31 V CB 1.746 33.701 31.823 0.219 0.000 1.038 31 V HN 0.981 nan 8.190 nan 0.000 0.446 32 M N 4.252 124.019 119.600 0.277 0.000 2.125 32 M HA 0.574 4.997 4.480 -0.096 0.000 0.321 32 M C -1.691 174.711 176.300 0.170 0.000 0.983 32 M CA -0.123 55.303 55.300 0.210 0.000 0.934 32 M CB 1.260 33.815 32.600 -0.076 0.000 1.542 32 M HN 0.563 nan 8.290 nan 0.000 0.424 33 L N 5.370 126.712 121.223 0.199 0.000 2.290 33 L HA 0.558 4.840 4.340 -0.096 0.000 0.284 33 L C -1.677 175.333 176.870 0.233 0.000 1.078 33 L CA -0.306 54.641 54.840 0.180 0.000 0.815 33 L CB 0.824 42.967 42.059 0.140 0.000 1.162 33 L HN 0.876 nan 8.230 nan 0.000 0.435 34 F N 3.671 123.629 119.950 0.013 0.000 2.569 34 F HA 0.615 5.093 4.527 -0.082 0.000 0.312 34 F C 0.284 176.079 175.800 -0.008 0.000 1.109 34 F CA -0.489 57.507 58.000 -0.008 0.000 0.919 34 F CB 1.096 40.080 39.000 -0.026 0.000 1.211 34 F HN 0.487 nan 8.300 nan 0.000 0.446 35 R N 1.633 121.947 120.500 -0.310 0.000 2.523 35 R HA 0.645 4.927 4.340 -0.096 0.000 0.216 35 R C -0.110 176.026 176.300 -0.275 0.000 1.279 35 R CA -0.062 55.909 56.100 -0.215 0.000 1.015 35 R CB -0.608 29.577 30.300 -0.192 0.000 1.756 35 R HN 0.657 nan 8.270 nan 0.000 0.528 36 S N 1.622 117.265 115.700 -0.095 0.000 2.509 36 S HA 0.276 4.688 4.470 -0.096 0.000 0.287 36 S C -1.605 172.939 174.600 -0.095 0.000 1.248 36 S CA -1.132 57.015 58.200 -0.088 0.000 1.089 36 S CB -0.118 63.051 63.200 -0.051 0.000 0.900 36 S HN 0.580 nan 8.310 nan 0.000 0.496 37 P HA 0.114 nan 4.420 nan 0.000 0.273 37 P C -0.623 176.544 177.300 -0.221 0.000 1.258 37 P CA -0.220 62.805 63.100 -0.124 0.000 0.802 37 P CB 0.323 31.958 31.700 -0.108 0.000 1.040 38 Q N 0.458 120.117 119.800 -0.235 0.000 2.901 38 Q HA 0.145 4.427 4.340 -0.096 0.000 0.265 38 Q C -0.075 175.556 176.000 -0.614 0.000 1.263 38 Q CA -0.180 55.349 55.803 -0.457 0.000 1.088 38 Q CB 0.282 28.967 28.738 -0.089 0.000 1.339 38 Q HN 0.506 nan 8.270 nan 0.000 0.546 39 E N 0.359 120.136 120.200 -0.705 0.000 2.221 39 E HA 0.426 4.718 4.350 -0.096 0.000 0.268 39 E C -0.741 175.532 176.600 -0.545 0.000 0.933 39 E CA -1.119 55.009 56.400 -0.453 0.000 0.809 39 E CB 1.523 31.087 29.700 -0.228 0.000 1.190 39 E HN 0.108 nan 8.360 nan 0.000 0.406 40 L N 3.280 124.414 121.223 -0.149 0.000 2.325 40 L HA 0.140 4.423 4.340 -0.096 0.000 0.284 40 L C 0.107 176.989 176.870 0.019 0.000 1.089 40 L CA -0.069 54.806 54.840 0.060 0.000 0.836 40 L CB 0.441 42.580 42.059 0.133 0.000 1.184 40 L HN 0.844 nan 8.230 nan 0.000 0.444 41 L N 4.447 125.681 121.223 0.019 0.000 1.973 41 L HA 0.016 4.298 4.340 -0.096 0.000 0.208 41 L C 0.559 177.468 176.870 0.065 0.000 1.073 41 L CA 1.615 56.468 54.840 0.021 0.000 0.746 41 L CB 0.045 42.116 42.059 0.020 0.000 0.891 41 L HN 0.834 nan 8.230 nan 0.000 0.433 42 c N -3.784 114.877 118.600 0.101 0.000 3.284 42 c HA 0.627 5.139 4.570 -0.096 0.000 0.348 42 c C 0.532 174.738 174.090 0.193 0.000 1.448 42 c CA -1.003 55.403 56.329 0.129 0.000 1.223 42 c CB 0.573 43.125 42.510 0.069 0.000 1.588 42 c HN 0.458 nan 8.230 nan 0.000 0.451 43 G N -0.207 108.715 108.800 0.204 0.000 2.525 43 G HA2 0.860 4.762 3.960 -0.096 0.000 0.287 43 G HA3 0.860 4.762 3.960 -0.096 0.000 0.287 43 G C -0.443 174.578 174.900 0.202 0.000 1.350 43 G CA 0.444 45.695 45.100 0.252 0.000 1.039 43 G HN 1.880 nan 8.290 nan 0.000 0.513 44 A N -1.934 121.013 122.820 0.212 0.000 2.375 44 A HA 0.750 5.012 4.320 -0.096 0.000 0.299 44 A C -0.516 177.201 177.584 0.221 0.000 1.044 44 A CA 0.374 52.529 52.037 0.196 0.000 0.585 44 A CB 0.511 19.622 19.000 0.185 0.000 1.438 44 A HN 2.334 nan 8.150 nan 0.000 0.574 45 S N -0.526 115.305 115.700 0.218 0.000 2.537 45 S HA 0.664 5.077 4.470 -0.096 0.000 0.270 45 S C -1.335 173.399 174.600 0.222 0.000 1.142 45 S CA -0.589 57.760 58.200 0.250 0.000 0.870 45 S CB 1.273 64.604 63.200 0.219 0.000 1.112 45 S HN 1.315 nan 8.310 nan 0.000 0.466 46 L N 4.197 125.568 121.223 0.248 0.000 2.260 46 L HA 0.435 4.717 4.340 -0.096 0.000 0.289 46 L C 0.932 177.893 176.870 0.151 0.000 1.057 46 L CA -0.521 54.443 54.840 0.207 0.000 0.811 46 L CB 1.047 43.228 42.059 0.203 0.000 1.184 46 L HN 0.914 nan 8.230 nan 0.000 0.429 47 I N -0.076 120.580 120.570 0.143 0.000 4.187 47 I HA 0.205 4.317 4.170 -0.096 0.000 0.326 47 I C 0.596 176.767 176.117 0.089 0.000 1.302 47 I CA 0.263 61.610 61.300 0.078 0.000 1.196 47 I CB 1.076 39.115 38.000 0.065 0.000 1.095 47 I HN 0.488 nan 8.210 nan 0.000 0.411 48 S N 1.329 117.139 115.700 0.184 0.000 2.903 48 S HA 0.345 4.757 4.470 -0.096 0.000 0.314 48 S C -0.303 174.499 174.600 0.336 0.000 1.177 48 S CA 0.290 58.638 58.200 0.248 0.000 0.859 48 S CB 1.483 64.885 63.200 0.336 0.000 1.265 48 S HN 0.444 nan 8.310 nan 0.000 0.584 49 D N -0.357 120.269 120.400 0.377 0.000 2.349 49 D HA 0.244 4.826 4.640 -0.096 0.000 0.214 49 D C 1.215 177.616 176.300 0.169 0.000 1.063 49 D CA 0.161 54.364 54.000 0.338 0.000 0.847 49 D CB 0.235 41.108 40.800 0.122 0.000 0.933 49 D HN 0.113 nan 8.370 nan 0.000 0.513 50 R N -1.076 119.528 120.500 0.173 0.000 2.469 50 R HA 0.218 4.500 4.340 -0.096 0.000 0.250 50 R C -0.777 175.397 176.300 -0.210 0.000 0.909 50 R CA 0.048 56.113 56.100 -0.059 0.000 1.050 50 R CB 0.433 30.629 30.300 -0.173 0.000 1.256 50 R HN 0.168 nan 8.270 nan 0.000 0.550 51 W N 0.573 121.920 121.300 0.078 0.000 2.739 51 W HA 0.484 5.086 4.660 -0.097 0.000 0.331 51 W C -0.438 176.131 176.519 0.084 0.000 1.049 51 W CA -0.680 56.704 57.345 0.066 0.000 1.234 51 W CB 1.525 31.001 29.460 0.026 0.000 1.404 51 W HN -0.408 nan 8.180 nan 0.000 0.477 52 V N 4.490 124.599 119.914 0.326 0.000 2.547 52 V HA 0.513 4.575 4.120 -0.096 0.000 0.299 52 V C -0.658 175.591 176.094 0.259 0.000 1.040 52 V CA -1.141 61.309 62.300 0.251 0.000 0.913 52 V CB 1.412 33.351 31.823 0.194 0.000 0.992 52 V HN 0.413 nan 8.190 nan 0.000 0.449 53 L N 3.892 125.246 121.223 0.218 0.000 2.313 53 L HA 0.882 5.164 4.340 -0.096 0.000 0.283 53 L C -0.218 176.763 176.870 0.184 0.000 1.013 53 L CA 0.773 55.737 54.840 0.205 0.000 0.816 53 L CB 1.856 44.022 42.059 0.178 0.000 1.236 53 L HN 0.808 nan 8.230 nan 0.000 0.419 54 T N 3.073 117.732 114.554 0.174 0.000 2.716 54 T HA 0.809 5.101 4.350 -0.096 0.000 0.286 54 T C -1.044 173.709 174.700 0.090 0.000 1.052 54 T CA -0.158 62.017 62.100 0.124 0.000 1.024 54 T CB 1.380 70.307 68.868 0.098 0.000 1.349 54 T HN 0.913 nan 8.240 nan 0.000 0.525 55 A N 1.072 123.901 122.820 0.016 0.000 2.354 55 A HA 0.637 4.899 4.320 -0.096 0.000 0.281 55 A C 1.547 179.019 177.584 -0.187 0.000 1.174 55 A CA 0.278 52.276 52.037 -0.064 0.000 0.828 55 A CB -0.166 18.752 19.000 -0.138 0.000 1.099 55 A HN 1.147 nan 8.150 nan 0.000 0.516 56 A N 2.048 124.729 122.820 -0.232 0.000 1.997 56 A HA -0.227 4.036 4.320 -0.096 0.000 0.221 56 A C 1.773 179.098 177.584 -0.431 0.000 1.172 56 A CA 1.911 53.704 52.037 -0.407 0.000 0.645 56 A CB -0.969 17.503 19.000 -0.880 0.000 0.813 56 A HN 1.119 nan 8.150 nan 0.000 0.454 57 H N -2.429 116.450 119.070 -0.318 0.000 2.556 57 H HA 0.059 4.557 4.556 -0.096 0.000 0.268 57 H C 1.350 176.691 175.328 0.023 0.000 0.996 57 H CA 0.973 57.001 56.048 -0.032 0.000 1.157 57 H CB -0.501 29.360 29.762 0.165 0.000 1.355 57 H HN 0.420 nan 8.280 nan 0.000 0.597 58 c N 0.887 119.290 118.600 -0.327 0.000 2.590 58 c HA 0.312 4.824 4.570 -0.096 0.000 0.272 58 c C 1.251 175.305 174.090 -0.061 0.000 1.338 58 c CA -0.329 55.879 56.329 -0.202 0.000 1.746 58 c CB -0.376 42.015 42.510 -0.198 0.000 2.020 58 c HN 0.366 nan 8.230 nan 0.000 0.531 59 L N -0.160 121.030 121.223 -0.054 0.000 2.332 59 L HA 0.421 4.703 4.340 -0.096 0.000 0.269 59 L C 0.426 177.292 176.870 -0.006 0.000 1.016 59 L CA 0.016 54.844 54.840 -0.019 0.000 0.809 59 L CB 1.100 43.152 42.059 -0.012 0.000 1.280 59 L HN -0.080 nan 8.230 nan 0.000 0.447 60 T N -0.905 113.638 114.554 -0.019 0.000 2.923 60 T HA 0.140 4.432 4.350 -0.096 0.000 0.281 60 T C 0.936 175.627 174.700 -0.015 0.000 0.995 60 T CA -0.656 61.432 62.100 -0.021 0.000 0.985 60 T CB 1.250 70.103 68.868 -0.026 0.000 1.114 60 T HN 0.572 nan 8.240 nan 0.000 0.548 61 E N 1.851 122.038 120.200 -0.022 0.000 2.065 61 E HA -0.216 4.076 4.350 -0.096 0.000 0.201 61 E C 0.898 177.493 176.600 -0.008 0.000 1.016 61 E CA 1.648 58.037 56.400 -0.018 0.000 0.818 61 E CB -0.468 29.212 29.700 -0.032 0.000 0.749 61 E HN 0.634 nan 8.360 nan 0.000 0.453 62 N N 1.001 119.694 118.700 -0.011 0.000 2.327 62 N HA 0.049 4.731 4.740 -0.096 0.000 0.231 62 N C -0.020 175.488 175.510 -0.004 0.000 1.130 62 N CA 0.132 53.179 53.050 -0.005 0.000 0.845 62 N CB 0.590 39.071 38.487 -0.010 0.000 1.073 62 N HN 0.009 nan 8.380 nan 0.000 0.496 63 D N -0.092 120.306 120.400 -0.005 0.000 2.388 63 D HA 0.169 4.751 4.640 -0.096 0.000 0.208 63 D C 0.268 176.567 176.300 -0.001 0.000 1.035 63 D CA 0.336 54.330 54.000 -0.011 0.000 0.875 63 D CB 0.779 41.568 40.800 -0.019 0.000 0.984 63 D HN 0.280 nan 8.370 nan 0.000 0.508 64 L N 0.055 121.289 121.223 0.017 0.000 2.319 64 L HA 0.607 4.889 4.340 -0.096 0.000 0.267 64 L C -0.783 176.128 176.870 0.068 0.000 1.011 64 L CA -1.021 53.847 54.840 0.047 0.000 0.818 64 L CB 1.668 43.755 42.059 0.048 0.000 1.316 64 L HN -0.291 nan 8.230 nan 0.000 0.432 65 L N 0.963 122.255 121.223 0.114 0.000 2.393 65 L HA 0.677 4.960 4.340 -0.096 0.000 0.260 65 L C -0.867 176.074 176.870 0.118 0.000 1.002 65 L CA -0.454 54.453 54.840 0.111 0.000 0.818 65 L CB 2.512 44.658 42.059 0.145 0.000 1.369 65 L HN 0.280 nan 8.230 nan 0.000 0.412 66 V N 3.173 123.134 119.914 0.079 0.000 2.444 66 V HA 0.548 4.610 4.120 -0.096 0.000 0.294 66 V C -0.500 175.623 176.094 0.048 0.000 1.022 66 V CA -0.635 61.714 62.300 0.082 0.000 0.850 66 V CB 1.779 33.655 31.823 0.087 0.000 0.992 66 V HN 0.621 nan 8.190 nan 0.000 0.426 67 R N 6.027 126.544 120.500 0.027 0.000 2.239 67 R HA 0.624 4.907 4.340 -0.096 0.000 0.332 67 R C -0.976 175.346 176.300 0.036 0.000 0.988 67 R CA -0.362 55.725 56.100 -0.023 0.000 0.859 67 R CB 1.243 31.446 30.300 -0.161 0.000 1.148 67 R HN 0.584 nan 8.270 nan 0.000 0.482 68 I N 0.495 121.103 120.570 0.064 0.000 2.437 68 I HA 0.475 4.587 4.170 -0.096 0.000 0.298 68 I C 1.218 177.388 176.117 0.088 0.000 0.984 68 I CA -0.309 61.054 61.300 0.105 0.000 1.214 68 I CB 1.811 39.888 38.000 0.128 0.000 1.365 68 I HN 0.822 nan 8.210 nan 0.000 0.469 69 G N 3.065 111.932 108.800 0.111 0.000 2.159 69 G HA2 -0.201 3.702 3.960 -0.096 0.000 0.227 69 G HA3 -0.201 3.702 3.960 -0.096 0.000 0.227 69 G C 0.192 175.127 174.900 0.059 0.000 0.986 69 G CA -0.512 44.646 45.100 0.097 0.000 0.651 69 G HN 0.595 nan 8.290 nan 0.000 0.523 70 K N -0.975 119.490 120.400 0.108 0.000 2.180 70 K HA 0.544 4.807 4.320 -0.096 0.000 0.251 70 K C 0.743 177.527 176.600 0.305 0.000 1.014 70 K CA 0.230 56.576 56.287 0.097 0.000 0.913 70 K CB 0.872 33.320 32.500 -0.086 0.000 1.008 70 K HN 0.327 nan 8.250 nan 0.000 0.490 71 H N -0.737 118.414 119.070 0.134 0.000 2.237 71 H HA 0.058 4.545 4.556 -0.116 0.000 0.187 71 H C -0.098 175.383 175.328 0.254 0.000 0.879 71 H CA 0.300 56.471 56.048 0.206 0.000 0.932 71 H CB 0.331 30.107 29.762 0.024 0.000 1.159 71 H HN 0.509 nan 8.280 nan 0.000 0.388 72 S N 1.359 117.071 115.700 0.020 0.000 2.545 72 S HA 0.181 4.593 4.470 -0.096 0.000 0.275 72 S C 1.389 175.842 174.600 -0.245 0.000 1.299 72 S CA -0.629 57.514 58.200 -0.094 0.000 1.048 72 S CB 1.243 64.397 63.200 -0.077 0.000 0.938 72 S HN 0.452 nan 8.310 nan 0.000 0.496 73 R N 2.639 122.979 120.500 -0.266 0.000 2.066 73 R HA -0.061 4.221 4.340 -0.096 0.000 0.232 73 R C 1.736 177.808 176.300 -0.379 0.000 1.131 73 R CA 2.149 57.897 56.100 -0.586 0.000 0.955 73 R CB -1.020 29.197 30.300 -0.139 0.000 0.851 73 R HN 0.786 nan 8.270 nan 0.000 0.432 74 T N 0.238 114.682 114.554 -0.183 0.000 2.901 74 T HA 0.073 4.365 4.350 -0.096 0.000 0.252 74 T C 0.926 175.579 174.700 -0.079 0.000 1.035 74 T CA 0.978 63.022 62.100 -0.092 0.000 1.142 74 T CB -0.068 68.775 68.868 -0.041 0.000 0.869 74 T HN 0.378 nan 8.240 nan 0.000 0.442 75 R N 0.690 121.141 120.500 -0.082 0.000 2.543 75 R HA 0.442 4.724 4.340 -0.096 0.000 0.277 75 R C 0.031 176.302 176.300 -0.049 0.000 1.074 75 R CA -0.339 55.733 56.100 -0.047 0.000 1.076 75 R CB -0.771 29.496 30.300 -0.055 0.000 0.993 75 R HN 0.479 nan 8.270 nan 0.000 0.459 76 Y N 0.525 120.750 120.300 -0.124 0.000 2.561 76 Y HA 0.412 4.934 4.550 -0.047 0.000 0.422 76 Y C 1.764 177.598 175.900 -0.109 0.000 1.402 76 Y CA 0.287 58.305 58.100 -0.138 0.000 1.876 76 Y CB 0.767 39.160 38.460 -0.112 0.000 1.768 76 Y HN 0.729 nan 8.280 nan 0.000 0.631 77 R N -0.894 119.140 120.500 -0.777 0.000 3.062 77 R HA 0.263 4.545 4.340 -0.096 0.000 0.161 77 R C 1.185 177.258 176.300 -0.378 0.000 0.778 77 R CA 0.657 56.343 56.100 -0.691 0.000 1.168 77 R CB -0.013 30.132 30.300 -0.258 0.000 1.618 77 R HN 0.762 nan 8.270 nan 0.000 0.566 78 N N -0.401 118.150 118.700 -0.249 0.000 2.332 78 N HA 0.190 4.872 4.740 -0.096 0.000 0.190 78 N C 1.321 176.762 175.510 -0.114 0.000 1.117 78 N CA 0.232 53.205 53.050 -0.129 0.000 0.883 78 N CB 0.690 39.132 38.487 -0.076 0.000 1.089 78 N HN 0.087 nan 8.380 nan 0.000 0.480 79 I N 1.302 121.762 120.570 -0.184 0.000 2.233 79 I HA -0.145 3.967 4.170 -0.096 0.000 0.243 79 I C 1.067 177.119 176.117 -0.108 0.000 1.093 79 I CA 0.877 62.065 61.300 -0.186 0.000 1.380 79 I CB -0.226 37.541 38.000 -0.388 0.000 1.067 79 I HN 0.200 nan 8.210 nan 0.000 0.413 80 E N 1.995 122.098 120.200 -0.161 0.000 2.283 80 E HA 0.333 4.626 4.350 -0.096 0.000 0.271 80 E C -0.620 175.965 176.600 -0.026 0.000 1.031 80 E CA -0.789 55.557 56.400 -0.090 0.000 0.868 80 E CB 1.293 30.916 29.700 -0.128 0.000 1.094 80 E HN -0.148 nan 8.360 nan 0.000 0.401 81 K N 2.884 123.300 120.400 0.027 0.000 2.274 81 K HA 0.463 4.726 4.320 -0.096 0.000 0.262 81 K C -1.036 175.594 176.600 0.050 0.000 0.961 81 K CA -0.671 55.648 56.287 0.054 0.000 0.833 81 K CB 1.297 33.838 32.500 0.069 0.000 1.102 81 K HN 0.549 nan 8.250 nan 0.000 0.436 82 I N 2.802 123.404 120.570 0.053 0.000 2.355 82 I HA 0.315 4.427 4.170 -0.096 0.000 0.288 82 I C -0.441 175.691 176.117 0.025 0.000 0.999 82 I CA -0.579 60.736 61.300 0.025 0.000 1.163 82 I CB 1.707 39.715 38.000 0.012 0.000 1.316 82 I HN 0.437 nan 8.210 nan 0.000 0.454 83 S N 6.823 122.540 115.700 0.029 0.000 2.532 83 S HA 0.662 5.074 4.470 -0.096 0.000 0.301 83 S C -0.367 174.246 174.600 0.022 0.000 1.083 83 S CA -0.960 57.255 58.200 0.025 0.000 1.025 83 S CB 2.265 65.483 63.200 0.030 0.000 1.056 83 S HN 0.458 nan 8.310 nan 0.000 0.494 84 M N 2.372 121.978 119.600 0.009 0.000 2.277 84 M HA 0.421 4.843 4.480 -0.096 0.000 0.350 84 M C -0.538 175.757 176.300 -0.008 0.000 1.180 84 M CA -0.410 54.893 55.300 0.005 0.000 1.103 84 M CB 0.608 33.206 32.600 -0.002 0.000 1.577 84 M HN 0.455 nan 8.290 nan 0.000 0.459 85 L N 1.239 122.459 121.223 -0.005 0.000 2.469 85 L HA 0.296 4.578 4.340 -0.096 0.000 0.253 85 L C 1.039 177.887 176.870 -0.037 0.000 1.143 85 L CA 0.024 54.853 54.840 -0.019 0.000 0.804 85 L CB 0.786 42.846 42.059 0.001 0.000 1.214 85 L HN 0.820 nan 8.230 nan 0.000 0.476 86 E N -0.118 120.049 120.200 -0.055 0.000 2.679 86 E HA 0.133 4.425 4.350 -0.096 0.000 0.221 86 E C -1.017 175.550 176.600 -0.055 0.000 0.928 86 E CA 0.123 56.488 56.400 -0.059 0.000 1.296 86 E CB 1.073 30.723 29.700 -0.084 0.000 1.235 86 E HN 0.250 nan 8.360 nan 0.000 0.622 87 K N 0.879 121.254 120.400 -0.041 0.000 2.479 87 K HA 0.226 4.488 4.320 -0.096 0.000 0.320 87 K C -1.361 175.236 176.600 -0.005 0.000 1.255 87 K CA -0.099 56.136 56.287 -0.086 0.000 1.151 87 K CB 0.208 32.663 32.500 -0.075 0.000 1.421 87 K HN 0.058 nan 8.250 nan 0.000 0.448 88 I N 4.348 124.860 120.570 -0.096 0.000 2.371 88 I HA 0.244 4.356 4.170 -0.096 0.000 0.290 88 I C -0.428 175.655 176.117 -0.058 0.000 1.028 88 I CA -0.596 60.730 61.300 0.044 0.000 1.345 88 I CB 0.330 38.345 38.000 0.025 0.000 1.407 88 I HN 0.314 nan 8.210 nan 0.000 0.501 89 Y N 6.406 126.800 120.300 0.157 0.000 2.338 89 Y HA 0.472 4.964 4.550 -0.097 0.000 0.328 89 Y C 0.232 176.336 175.900 0.341 0.000 0.965 89 Y CA -1.204 57.020 58.100 0.206 0.000 1.208 89 Y CB 0.738 39.299 38.460 0.167 0.000 1.132 89 Y HN 0.259 nan 8.280 nan 0.000 0.469 90 I N 2.778 123.582 120.570 0.391 0.000 2.499 90 I HA 0.147 4.259 4.170 -0.096 0.000 0.296 90 I C 0.769 177.059 176.117 0.289 0.000 0.992 90 I CA -0.668 60.806 61.300 0.291 0.000 1.297 90 I CB 0.804 38.922 38.000 0.196 0.000 1.410 90 I HN 0.641 nan 8.210 nan 0.000 0.507 91 H N 7.226 126.211 119.070 -0.143 0.000 2.897 91 H HA 0.071 4.569 4.556 -0.097 0.000 0.347 91 H C -1.678 173.590 175.328 -0.100 0.000 1.068 91 H CA -0.965 54.767 56.048 -0.527 0.000 1.426 91 H CB 1.619 30.904 29.762 -0.794 0.000 1.410 91 H HN 0.289 nan 8.280 nan 0.000 0.597 92 P HA -0.092 nan 4.420 nan 0.000 0.219 92 P C 0.139 177.547 177.300 0.180 0.000 1.146 92 P CA 1.459 64.588 63.100 0.048 0.000 0.808 92 P CB 0.271 31.948 31.700 -0.038 0.000 0.779 93 R N -1.768 118.953 120.500 0.368 0.000 2.816 93 R HA 0.182 4.464 4.340 -0.096 0.000 0.382 93 R C -0.266 176.099 176.300 0.109 0.000 1.140 93 R CA -0.679 55.538 56.100 0.196 0.000 1.050 93 R CB -0.341 30.038 30.300 0.130 0.000 1.396 93 R HN 0.082 nan 8.270 nan 0.000 0.583 94 Y N 1.453 121.786 120.300 0.055 0.000 2.526 94 Y HA 0.107 4.600 4.550 -0.095 0.000 0.330 94 Y C -0.188 175.723 175.900 0.019 0.000 1.156 94 Y CA -0.794 57.319 58.100 0.022 0.000 1.419 94 Y CB 0.417 38.947 38.460 0.116 0.000 1.250 94 Y HN 0.022 nan 8.280 nan 0.000 0.540 95 N N 8.198 126.755 118.700 -0.238 0.000 2.817 95 N HA 0.066 4.748 4.740 -0.096 0.000 0.234 95 N C -0.287 174.865 175.510 -0.596 0.000 1.066 95 N CA -0.721 52.062 53.050 -0.445 0.000 0.926 95 N CB -0.154 38.175 38.487 -0.263 0.000 1.176 95 N HN 0.828 nan 8.380 nan 0.000 0.506 96 W N 3.425 124.194 121.300 -0.885 0.000 3.310 96 W HA 0.197 4.800 4.660 -0.096 0.000 0.395 96 W C 0.739 177.069 176.519 -0.315 0.000 1.059 96 W CA -0.572 56.373 57.345 -0.668 0.000 1.845 96 W CB -0.498 28.578 29.460 -0.641 0.000 0.908 96 W HN 0.514 nan 8.180 nan 0.000 0.798 97 E N 2.918 122.906 120.200 -0.352 0.000 2.242 97 E HA -0.352 3.940 4.350 -0.096 0.000 0.247 97 E C 1.448 177.891 176.600 -0.262 0.000 1.056 97 E CA 3.091 59.332 56.400 -0.265 0.000 0.999 97 E CB -0.263 29.294 29.700 -0.237 0.000 0.891 97 E HN 0.422 nan 8.360 nan 0.000 0.512 98 N N -0.709 117.840 118.700 -0.251 0.000 2.194 98 N HA 0.040 4.722 4.740 -0.096 0.000 0.231 98 N C 0.123 175.491 175.510 -0.237 0.000 1.247 98 N CA 0.070 52.934 53.050 -0.310 0.000 0.884 98 N CB 0.661 38.999 38.487 -0.249 0.000 1.146 98 N HN 0.328 nan 8.380 nan 0.000 0.516 99 L N 0.983 122.133 121.223 -0.121 0.000 3.598 99 L HA -0.217 4.065 4.340 -0.096 0.000 0.422 99 L C -0.856 176.138 176.870 0.206 0.000 1.262 99 L CA 0.499 55.406 54.840 0.113 0.000 0.889 99 L CB -1.354 40.776 42.059 0.118 0.000 1.857 99 L HN 0.274 nan 8.230 nan 0.000 0.858 100 D N 1.128 121.581 120.400 0.088 0.000 2.295 100 D HA 0.455 5.037 4.640 -0.096 0.000 0.248 100 D C 0.731 177.062 176.300 0.051 0.000 1.154 100 D CA 0.110 54.154 54.000 0.073 0.000 0.857 100 D CB 0.514 41.311 40.800 -0.006 0.000 1.117 100 D HN 0.227 nan 8.370 nan 0.000 0.468 101 R N 2.252 122.766 120.500 0.023 0.000 3.249 101 R HA -0.151 4.131 4.340 -0.096 0.000 0.273 101 R C -1.017 175.310 176.300 0.046 0.000 1.106 101 R CA 0.315 56.350 56.100 -0.109 0.000 0.736 101 R CB -1.728 28.317 30.300 -0.424 0.000 1.308 101 R HN 0.460 nan 8.270 nan 0.000 0.409 102 D N 1.469 121.945 120.400 0.126 0.000 2.508 102 D HA 0.362 4.944 4.640 -0.096 0.000 0.224 102 D C -0.328 175.973 176.300 0.002 0.000 1.171 102 D CA 0.223 54.259 54.000 0.060 0.000 1.006 102 D CB 0.208 41.158 40.800 0.250 0.000 1.073 102 D HN 0.373 nan 8.370 nan 0.000 0.513 103 I N 1.272 121.808 120.570 -0.057 0.000 2.710 103 I HA 0.603 4.715 4.170 -0.096 0.000 0.290 103 I C -1.905 174.292 176.117 0.133 0.000 1.318 103 I CA -0.412 60.927 61.300 0.065 0.000 1.045 103 I CB 1.478 39.543 38.000 0.108 0.000 1.307 103 I HN 0.284 nan 8.210 nan 0.000 0.424 104 A N 7.174 130.154 122.820 0.267 0.000 2.587 104 A HA 0.858 5.120 4.320 -0.096 0.000 0.293 104 A C -2.156 175.668 177.584 0.400 0.000 1.087 104 A CA -0.573 51.695 52.037 0.384 0.000 0.692 104 A CB 1.901 21.026 19.000 0.208 0.000 1.291 104 A HN 0.641 nan 8.150 nan 0.000 0.407 105 L N 1.219 122.703 121.223 0.436 0.000 2.346 105 L HA 0.664 4.947 4.340 -0.096 0.000 0.274 105 L C -0.558 176.604 176.870 0.487 0.000 1.007 105 L CA -0.383 54.687 54.840 0.382 0.000 0.818 105 L CB 1.984 44.139 42.059 0.160 0.000 1.284 105 L HN 0.766 nan 8.230 nan 0.000 0.424 106 M N 2.825 122.694 119.600 0.448 0.000 2.465 106 M HA 0.422 4.844 4.480 -0.096 0.000 0.316 106 M C -0.889 175.460 176.300 0.081 0.000 1.121 106 M CA -0.775 54.694 55.300 0.282 0.000 0.934 106 M CB 2.358 35.064 32.600 0.176 0.000 1.692 106 M HN 0.243 nan 8.290 nan 0.000 0.444 107 K N 3.486 123.759 120.400 -0.211 0.000 2.334 107 K HA 0.535 4.798 4.320 -0.096 0.000 0.265 107 K C -1.170 175.218 176.600 -0.352 0.000 1.039 107 K CA -0.288 55.547 56.287 -0.753 0.000 0.920 107 K CB 0.608 32.689 32.500 -0.699 0.000 1.160 107 K HN 0.668 nan 8.250 nan 0.000 0.451 108 L N 3.965 125.004 121.223 -0.308 0.000 2.461 108 L HA 0.117 4.399 4.340 -0.096 0.000 0.272 108 L C 1.538 178.323 176.870 -0.143 0.000 1.197 108 L CA -0.548 54.207 54.840 -0.142 0.000 0.836 108 L CB 0.424 42.438 42.059 -0.076 0.000 1.105 108 L HN 0.661 nan 8.230 nan 0.000 0.477 109 K N 2.080 122.431 120.400 -0.083 0.000 2.059 109 K HA -0.125 4.137 4.320 -0.096 0.000 0.212 109 K C 0.031 176.593 176.600 -0.065 0.000 1.050 109 K CA 1.875 58.123 56.287 -0.065 0.000 0.927 109 K CB 0.112 32.590 32.500 -0.038 0.000 0.714 109 K HN 0.550 nan 8.250 nan 0.000 0.447 110 K N -0.698 119.669 120.400 -0.055 0.000 2.508 110 K HA 0.354 4.616 4.320 -0.096 0.000 0.260 110 K C -2.745 173.829 176.600 -0.043 0.000 0.949 110 K CA -2.474 53.784 56.287 -0.048 0.000 0.834 110 K CB 2.142 34.623 32.500 -0.031 0.000 1.365 110 K HN -0.191 nan 8.250 nan 0.000 0.437 111 P HA -0.072 nan 4.420 nan 0.000 0.267 111 P C -0.685 176.601 177.300 -0.025 0.000 1.201 111 P CA -0.433 62.647 63.100 -0.033 0.000 0.775 111 P CB 0.437 32.107 31.700 -0.050 0.000 0.854 112 V N -0.726 119.192 119.914 0.006 0.000 2.850 112 V HA 0.847 4.909 4.120 -0.096 0.000 0.315 112 V C -0.550 175.498 176.094 -0.077 0.000 1.064 112 V CA -1.143 61.172 62.300 0.026 0.000 0.979 112 V CB 1.481 33.374 31.823 0.116 0.000 1.039 112 V HN 0.662 nan 8.190 nan 0.000 0.452 113 A N 3.757 126.543 122.820 -0.056 0.000 2.292 113 A HA 0.818 5.080 4.320 -0.096 0.000 0.319 113 A C -0.537 177.084 177.584 0.062 0.000 1.206 113 A CA -0.506 51.436 52.037 -0.158 0.000 0.835 113 A CB 0.250 19.201 19.000 -0.081 0.000 1.164 113 A HN 0.742 nan 8.150 nan 0.000 0.505 114 F N 1.442 121.417 119.950 0.043 0.000 2.403 114 F HA 0.601 5.069 4.527 -0.100 0.000 0.320 114 F C 1.314 177.151 175.800 0.061 0.000 1.176 114 F CA -0.242 57.798 58.000 0.067 0.000 1.206 114 F CB 0.850 39.897 39.000 0.078 0.000 1.235 114 F HN 0.770 nan 8.300 nan 0.000 0.565 115 S N -0.939 114.933 115.700 0.288 0.000 2.800 115 S HA 0.334 4.747 4.470 -0.096 0.000 0.293 115 S C 0.041 174.603 174.600 -0.063 0.000 1.209 115 S CA -0.672 57.581 58.200 0.089 0.000 0.884 115 S CB 1.206 64.468 63.200 0.104 0.000 1.244 115 S HN 0.356 nan 8.310 nan 0.000 0.540 116 D N -0.213 119.972 120.400 -0.359 0.000 2.269 116 D HA 0.130 4.712 4.640 -0.096 0.000 0.208 116 D C 0.668 176.609 176.300 -0.598 0.000 0.963 116 D CA 1.333 54.960 54.000 -0.621 0.000 0.864 116 D CB -0.166 40.040 40.800 -0.989 0.000 0.936 116 D HN 0.568 nan 8.370 nan 0.000 0.505 117 Y N -0.666 119.614 120.300 -0.033 0.000 2.430 117 Y HA 0.377 4.890 4.550 -0.060 0.000 0.248 117 Y C 0.651 176.524 175.900 -0.045 0.000 1.108 117 Y CA -0.325 57.736 58.100 -0.066 0.000 1.264 117 Y CB 0.890 39.321 38.460 -0.048 0.000 1.172 117 Y HN -0.218 nan 8.280 nan 0.000 0.520 118 I N 0.429 121.081 120.570 0.137 0.000 2.410 118 I HA 0.403 4.515 4.170 -0.096 0.000 0.286 118 I C -1.222 174.971 176.117 0.127 0.000 1.009 118 I CA -0.495 60.891 61.300 0.144 0.000 1.111 118 I CB 1.552 39.683 38.000 0.219 0.000 1.262 118 I HN 0.027 nan 8.210 nan 0.000 0.443 119 H N 6.626 125.628 119.070 -0.113 0.000 3.129 119 H HA 0.355 4.852 4.556 -0.098 0.000 0.342 119 H C -2.884 172.377 175.328 -0.111 0.000 1.092 119 H CA -1.016 54.858 56.048 -0.290 0.000 1.310 119 H CB 2.718 32.391 29.762 -0.148 0.000 1.932 119 H HN 0.205 nan 8.280 nan 0.000 0.507 120 P HA 0.072 nan 4.420 nan 0.000 0.272 120 P C -0.636 176.681 177.300 0.028 0.000 1.223 120 P CA -0.232 62.764 63.100 -0.175 0.000 0.784 120 P CB 1.101 32.603 31.700 -0.330 0.000 0.923 121 V N 2.902 122.773 119.914 -0.071 0.000 2.716 121 V HA 0.268 4.330 4.120 -0.096 0.000 0.304 121 V C -0.060 175.869 176.094 -0.276 0.000 1.053 121 V CA -0.496 61.538 62.300 -0.444 0.000 0.984 121 V CB 1.337 32.572 31.823 -0.980 0.000 1.021 121 V HN 0.677 nan 8.190 nan 0.000 0.467 122 C N 5.171 124.272 119.300 -0.333 0.000 2.500 122 C HA 0.487 4.890 4.460 -0.096 0.000 0.367 122 C C 0.164 175.137 174.990 -0.028 0.000 1.283 122 C CA -0.787 58.099 59.018 -0.220 0.000 2.456 122 C CB 0.184 27.601 27.740 -0.538 0.000 2.457 122 C HN 0.711 nan 8.230 nan 0.000 0.632 123 L N 3.034 124.317 121.223 0.100 0.000 2.325 123 L HA 0.415 4.697 4.340 -0.096 0.000 0.278 123 L C -2.015 175.036 176.870 0.303 0.000 1.023 123 L CA -1.385 53.562 54.840 0.180 0.000 0.811 123 L CB 1.426 43.554 42.059 0.115 0.000 1.249 123 L HN 0.405 nan 8.230 nan 0.000 0.431 124 P HA 0.139 nan 4.420 nan 0.000 0.274 124 P C -1.530 175.832 177.300 0.104 0.000 1.246 124 P CA -0.408 62.740 63.100 0.081 0.000 0.795 124 P CB 0.575 32.273 31.700 -0.004 0.000 1.006 125 D N -0.438 119.900 120.400 -0.103 0.000 2.340 125 D HA 0.182 4.764 4.640 -0.096 0.000 0.243 125 D C 0.982 176.997 176.300 -0.474 0.000 0.988 125 D CA -0.835 53.114 54.000 -0.087 0.000 0.959 125 D CB 1.522 42.286 40.800 -0.059 0.000 1.226 125 D HN 0.255 nan 8.370 nan 0.000 0.509 126 R N 0.247 120.479 120.500 -0.447 0.000 2.115 126 R HA -0.237 4.045 4.340 -0.096 0.000 0.239 126 R C 1.187 177.180 176.300 -0.512 0.000 1.133 126 R CA 1.948 57.608 56.100 -0.734 0.000 0.935 126 R CB -0.176 29.998 30.300 -0.209 0.000 0.853 126 R HN 0.414 nan 8.270 nan 0.000 0.433 127 E N 0.238 120.260 120.200 -0.297 0.000 2.118 127 E HA -0.074 4.218 4.350 -0.096 0.000 0.195 127 E C 0.616 177.047 176.600 -0.282 0.000 0.992 127 E CA 0.986 57.248 56.400 -0.229 0.000 0.804 127 E CB -0.733 28.873 29.700 -0.156 0.000 0.741 127 E HN 0.203 nan 8.360 nan 0.000 0.458 128 T N 1.503 115.838 114.554 -0.364 0.000 2.751 128 T HA 0.264 4.556 4.350 -0.096 0.000 0.290 128 T C 1.092 175.544 174.700 -0.413 0.000 0.919 128 T CA 0.313 62.148 62.100 -0.441 0.000 1.136 128 T CB -0.040 68.415 68.868 -0.688 0.000 0.875 128 T HN 0.216 nan 8.240 nan 0.000 0.532 129 L N 2.411 123.596 121.223 -0.063 0.000 2.072 129 L HA -0.154 4.129 4.340 -0.096 0.000 0.487 129 L C 0.805 177.649 176.870 -0.044 0.000 0.716 129 L CA 0.429 55.296 54.840 0.046 0.000 3.179 129 L CB -0.877 41.149 42.059 -0.055 0.000 0.702 129 L HN 0.497 nan 8.230 nan 0.000 0.758 130 L N 2.550 123.664 121.223 -0.180 0.000 2.436 130 L HA 0.080 4.362 4.340 -0.096 0.000 0.244 130 L C 0.269 176.951 176.870 -0.313 0.000 1.396 130 L CA 0.830 55.501 54.840 -0.283 0.000 1.217 130 L CB -0.215 41.682 42.059 -0.270 0.000 1.420 130 L HN 0.252 nan 8.230 nan 0.000 0.434 131 Q N 1.069 120.596 119.800 -0.456 0.000 2.304 131 Q HA 0.483 4.765 4.340 -0.096 0.000 0.270 131 Q C -0.222 175.416 176.000 -0.604 0.000 1.035 131 Q CA -0.686 54.738 55.803 -0.631 0.000 0.781 131 Q CB 2.646 30.765 28.738 -1.031 0.000 1.261 131 Q HN 0.532 nan 8.270 nan 0.000 0.444 132 A N 1.412 124.017 122.820 -0.359 0.000 2.584 132 A HA 0.349 4.611 4.320 -0.096 0.000 0.239 132 A C 1.218 178.707 177.584 -0.158 0.000 1.043 132 A CA 1.449 53.358 52.037 -0.214 0.000 0.756 132 A CB -0.518 18.389 19.000 -0.156 0.000 0.963 132 A HN 1.114 nan 8.150 nan 0.000 0.511 133 G N 0.923 109.702 108.800 -0.035 0.000 2.284 133 G HA2 -0.203 3.699 3.960 -0.096 0.000 0.216 133 G HA3 -0.203 3.699 3.960 -0.096 0.000 0.216 133 G C 0.072 175.113 174.900 0.235 0.000 1.009 133 G CA 0.181 45.335 45.100 0.090 0.000 0.625 133 G HN 0.790 nan 8.290 nan 0.000 0.501 134 Y N 2.887 123.158 120.300 -0.047 0.000 2.442 134 Y HA 0.499 4.991 4.550 -0.097 0.000 0.330 134 Y C 1.240 177.121 175.900 -0.032 0.000 1.129 134 Y CA -0.845 57.227 58.100 -0.047 0.000 1.365 134 Y CB 0.628 39.045 38.460 -0.072 0.000 1.233 134 Y HN 0.134 nan 8.280 nan 0.000 0.529 135 K N 2.223 122.683 120.400 0.100 0.000 2.118 135 K HA 0.677 4.939 4.320 -0.096 0.000 0.267 135 K C 0.343 176.936 176.600 -0.012 0.000 0.991 135 K CA -0.591 55.724 56.287 0.048 0.000 0.916 135 K CB 1.652 34.168 32.500 0.027 0.000 1.041 135 K HN 0.830 nan 8.250 nan 0.000 0.455 136 G N 0.946 109.683 108.800 -0.104 0.000 3.042 136 G HA2 0.599 4.501 3.960 -0.096 0.000 0.278 136 G HA3 0.599 4.501 3.960 -0.096 0.000 0.278 136 G C -1.321 173.258 174.900 -0.535 0.000 1.371 136 G CA -0.683 44.060 45.100 -0.595 0.000 1.009 136 G HN 0.495 nan 8.290 nan 0.000 0.523 137 R N -0.650 119.434 120.500 -0.692 0.000 2.574 137 R HA 0.594 4.876 4.340 -0.096 0.000 0.288 137 R C -1.594 174.545 176.300 -0.268 0.000 1.004 137 R CA -0.427 55.504 56.100 -0.282 0.000 0.895 137 R CB 2.230 32.480 30.300 -0.083 0.000 1.191 137 R HN 0.391 nan 8.270 nan 0.000 0.444 138 V N 2.375 122.252 119.914 -0.061 0.000 2.715 138 V HA 0.617 4.679 4.120 -0.096 0.000 0.310 138 V C -0.189 175.917 176.094 0.019 0.000 1.054 138 V CA -0.725 61.617 62.300 0.070 0.000 0.928 138 V CB 1.908 33.877 31.823 0.244 0.000 1.007 138 V HN 0.968 nan 8.190 nan 0.000 0.437 139 T N -0.027 114.532 114.554 0.009 0.000 2.900 139 T HA 0.939 5.231 4.350 -0.096 0.000 0.295 139 T C -0.246 174.366 174.700 -0.148 0.000 1.044 139 T CA -0.225 61.809 62.100 -0.110 0.000 0.995 139 T CB 1.976 70.740 68.868 -0.173 0.000 1.072 139 T HN 1.514 nan 8.240 nan 0.000 0.473 140 G N 0.192 108.814 108.800 -0.297 0.000 2.356 140 G HA2 0.431 4.333 3.960 -0.096 0.000 0.294 140 G HA3 0.431 4.333 3.960 -0.096 0.000 0.294 140 G C -1.404 173.272 174.900 -0.373 0.000 1.423 140 G CA -0.844 44.072 45.100 -0.306 0.000 0.806 140 G HN 0.653 nan 8.290 nan 0.000 0.527 141 W N 1.196 122.525 121.300 0.049 0.000 2.862 141 W HA 0.429 5.036 4.660 -0.088 0.000 0.426 141 W C 0.884 177.430 176.519 0.046 0.000 0.950 141 W CA -0.298 57.068 57.345 0.034 0.000 2.150 141 W CB 0.911 30.390 29.460 0.032 0.000 1.161 141 W HN 0.798 nan 8.180 nan 0.000 0.696 142 G N 1.365 110.282 108.800 0.195 0.000 2.588 142 G HA2 0.111 4.014 3.960 -0.096 0.000 0.281 142 G HA3 0.111 4.014 3.960 -0.096 0.000 0.281 142 G C 0.471 175.443 174.900 0.120 0.000 1.236 142 G CA -0.585 44.608 45.100 0.156 0.000 0.969 142 G HN -0.087 nan 8.290 nan 0.000 0.504 143 N N -0.964 117.796 118.700 0.100 0.000 2.265 143 N HA -0.062 4.620 4.740 -0.096 0.000 0.231 143 N C 0.951 176.503 175.510 0.071 0.000 1.266 143 N CA 0.043 53.141 53.050 0.079 0.000 0.862 143 N CB 0.891 39.419 38.487 0.068 0.000 1.100 143 N HN 0.291 nan 8.380 nan 0.000 0.439 144 L N -0.798 120.462 121.223 0.060 0.000 2.554 144 L HA 0.171 4.453 4.340 -0.096 0.000 0.225 144 L C 0.293 177.191 176.870 0.047 0.000 1.104 144 L CA 0.695 55.566 54.840 0.052 0.000 0.866 144 L CB 0.068 42.155 42.059 0.047 0.000 1.047 144 L HN 0.264 nan 8.230 nan 0.000 0.468 145 K N -0.803 119.625 120.400 0.047 0.000 2.508 145 K HA 0.159 4.421 4.320 -0.096 0.000 0.260 145 K C 0.371 176.998 176.600 0.044 0.000 0.949 145 K CA -0.486 55.826 56.287 0.042 0.000 0.834 145 K CB 1.979 34.500 32.500 0.035 0.000 1.365 145 K HN -0.188 nan 8.250 nan 0.000 0.437 146 E N 0.994 121.219 120.200 0.042 0.000 2.068 146 E HA -0.205 4.087 4.350 -0.096 0.000 0.207 146 E C 0.127 176.753 176.600 0.043 0.000 1.032 146 E CA 2.234 58.661 56.400 0.044 0.000 0.839 146 E CB -0.076 29.648 29.700 0.039 0.000 0.758 146 E HN 0.747 nan 8.360 nan 0.000 0.457 151 Q N 1.035 120.865 119.800 0.050 0.000 2.347 151 Q HA 0.463 4.745 4.340 -0.096 0.000 0.271 151 Q C -2.812 173.229 176.000 0.067 0.000 1.064 151 Q CA -1.758 54.084 55.803 0.066 0.000 0.800 151 Q CB 3.127 31.903 28.738 0.063 0.000 1.304 151 Q HN 0.109 nan 8.270 nan 0.000 0.438 152 P HA 0.068 nan 4.420 nan 0.000 0.274 152 P C 0.116 177.467 177.300 0.086 0.000 1.237 152 P CA -0.191 62.961 63.100 0.086 0.000 0.793 152 P CB 0.933 32.702 31.700 0.114 0.000 0.977 153 S N -0.412 115.319 115.700 0.052 0.000 2.404 153 S HA 0.100 4.512 4.470 -0.096 0.000 0.223 153 S C 0.923 175.535 174.600 0.021 0.000 1.040 153 S CA 0.348 58.565 58.200 0.027 0.000 0.957 153 S CB -0.206 62.998 63.200 0.007 0.000 0.826 153 S HN 0.286 nan 8.310 nan 0.000 0.491 154 V N 1.475 121.388 119.914 -0.002 0.000 3.046 154 V HA 0.487 4.550 4.120 -0.096 0.000 0.316 154 V C -0.422 175.654 176.094 -0.029 0.000 1.104 154 V CA -1.306 60.912 62.300 -0.137 0.000 1.006 154 V CB 1.989 33.642 31.823 -0.282 0.000 1.058 154 V HN 0.495 nan 8.190 nan 0.000 0.440 155 L N 3.339 124.507 121.223 -0.093 0.000 2.559 155 L HA 0.090 4.372 4.340 -0.096 0.000 0.282 155 L C 0.145 176.859 176.870 -0.260 0.000 1.232 155 L CA 1.094 55.684 54.840 -0.416 0.000 0.885 155 L CB 0.205 42.043 42.059 -0.368 0.000 1.131 155 L HN 0.616 nan 8.230 nan 0.000 0.498 156 Q N 3.653 123.272 119.800 -0.301 0.000 2.248 156 Q HA 0.684 4.967 4.340 -0.096 0.000 0.263 156 Q C -1.179 174.734 176.000 -0.144 0.000 1.007 156 Q CA -0.708 55.007 55.803 -0.147 0.000 0.877 156 Q CB 2.311 30.997 28.738 -0.086 0.000 1.315 156 Q HN 0.558 nan 8.270 nan 0.000 0.454 157 V N 0.580 120.450 119.914 -0.072 0.000 2.932 157 V HA 0.610 4.672 4.120 -0.096 0.000 0.307 157 V C -1.147 174.947 176.094 -0.001 0.000 1.147 157 V CA -0.752 61.516 62.300 -0.052 0.000 0.951 157 V CB 2.558 34.343 31.823 -0.063 0.000 1.031 157 V HN 0.504 nan 8.190 nan 0.000 0.426 158 V N 3.760 123.687 119.914 0.022 0.000 2.852 158 V HA 0.576 4.638 4.120 -0.096 0.000 0.300 158 V C -1.484 174.652 176.094 0.070 0.000 1.205 158 V CA -0.540 61.800 62.300 0.066 0.000 0.940 158 V CB 2.590 34.472 31.823 0.099 0.000 1.047 158 V HN 0.934 nan 8.190 nan 0.000 0.429 159 N N 6.193 124.948 118.700 0.091 0.000 2.422 159 N HA 0.672 5.354 4.740 -0.096 0.000 0.266 159 N C -0.913 174.654 175.510 0.094 0.000 1.007 159 N CA -0.089 53.002 53.050 0.069 0.000 0.941 159 N CB 1.546 40.081 38.487 0.080 0.000 1.115 159 N HN 0.613 nan 8.380 nan 0.000 0.492 160 L N 2.785 124.034 121.223 0.043 0.000 2.323 160 L HA 0.648 4.930 4.340 -0.096 0.000 0.265 160 L C -2.261 174.564 176.870 -0.075 0.000 1.012 160 L CA -2.120 52.675 54.840 -0.076 0.000 0.820 160 L CB 2.467 44.582 42.059 0.093 0.000 1.334 160 L HN 0.238 nan 8.230 nan 0.000 0.427 161 P HA 0.271 nan 4.420 nan 0.000 0.282 161 P C -0.753 176.521 177.300 -0.044 0.000 1.249 161 P CA -0.290 62.733 63.100 -0.129 0.000 0.806 161 P CB 0.892 32.467 31.700 -0.208 0.000 0.984 162 I N 2.058 122.622 120.570 -0.010 0.000 2.474 162 I HA 0.163 4.275 4.170 -0.096 0.000 0.287 162 I C 0.238 176.284 176.117 -0.117 0.000 1.048 162 I CA -0.533 60.720 61.300 -0.078 0.000 1.383 162 I CB 1.053 38.953 38.000 -0.167 0.000 1.412 162 I HN 0.002 nan 8.210 nan 0.000 0.531 163 V N 5.469 125.287 119.914 -0.161 0.000 2.483 163 V HA 0.183 4.245 4.120 -0.096 0.000 0.295 163 V C -0.186 175.790 176.094 -0.196 0.000 1.035 163 V CA -0.966 61.199 62.300 -0.225 0.000 0.896 163 V CB 1.625 33.175 31.823 -0.455 0.000 0.986 163 V HN 0.663 nan 8.190 nan 0.000 0.447 164 E N 2.962 123.067 120.200 -0.159 0.000 2.414 164 E HA 0.056 4.348 4.350 -0.096 0.000 0.263 164 E C 1.258 177.795 176.600 -0.104 0.000 1.000 164 E CA -0.046 56.286 56.400 -0.114 0.000 0.914 164 E CB 0.208 29.858 29.700 -0.084 0.000 0.948 164 E HN 0.673 nan 8.360 nan 0.000 0.444 165 R N 4.436 124.902 120.500 -0.056 0.000 2.119 165 R HA -0.156 4.126 4.340 -0.096 0.000 0.246 165 R C -1.006 175.294 176.300 -0.001 0.000 1.146 165 R CA 1.438 57.532 56.100 -0.010 0.000 0.962 165 R CB -1.574 28.740 30.300 0.024 0.000 0.863 165 R HN 0.398 nan 8.270 nan 0.000 0.442 166 P HA -0.146 nan 4.420 nan 0.000 0.215 166 P C 1.622 178.927 177.300 0.008 0.000 1.157 166 P CA 1.350 64.454 63.100 0.007 0.000 0.874 166 P CB -0.141 31.559 31.700 0.000 0.000 0.790 167 V N -0.349 119.544 119.914 -0.035 0.000 2.407 167 V HA -0.254 3.808 4.120 -0.096 0.000 0.248 167 V C 2.760 178.820 176.094 -0.057 0.000 1.055 167 V CA 1.974 64.243 62.300 -0.051 0.000 1.049 167 V CB -1.737 29.997 31.823 -0.148 0.000 0.662 167 V HN 0.169 nan 8.190 nan 0.000 0.455 168 c N -0.060 118.473 118.600 -0.112 0.000 2.432 168 c HA -0.141 4.371 4.570 -0.096 0.000 0.277 168 c C 2.782 177.048 174.090 0.293 0.000 1.249 168 c CA 0.838 57.179 56.329 0.019 0.000 1.725 168 c CB -0.969 41.541 42.510 -0.001 0.000 2.028 168 c HN 0.531 nan 8.230 nan 0.000 0.477 169 K N 0.666 121.180 120.400 0.190 0.000 2.032 169 K HA -0.147 4.115 4.320 -0.096 0.000 0.209 169 K C 1.072 177.758 176.600 0.144 0.000 1.048 169 K CA 1.516 57.902 56.287 0.165 0.000 0.927 169 K CB -0.388 32.172 32.500 0.100 0.000 0.712 169 K HN 0.403 nan 8.250 nan 0.000 0.441 170 D N 0.065 120.539 120.400 0.124 0.000 2.338 170 D HA -0.036 4.546 4.640 -0.096 0.000 0.239 170 D C 1.202 177.594 176.300 0.153 0.000 1.095 170 D CA 0.446 54.513 54.000 0.113 0.000 0.888 170 D CB 0.207 41.060 40.800 0.089 0.000 0.899 170 D HN 0.179 nan 8.370 nan 0.000 0.525 171 S N -2.178 113.653 115.700 0.219 0.000 2.540 171 S HA 0.110 4.522 4.470 -0.096 0.000 0.222 171 S C 0.766 175.506 174.600 0.234 0.000 1.008 171 S CA -0.301 58.058 58.200 0.265 0.000 0.939 171 S CB 0.862 64.334 63.200 0.452 0.000 0.865 171 S HN 0.054 nan 8.310 nan 0.000 0.499 172 T N 0.219 114.896 114.554 0.204 0.000 2.883 172 T HA 0.501 4.793 4.350 -0.096 0.000 0.296 172 T C -0.187 174.554 174.700 0.067 0.000 1.117 172 T CA -0.813 61.374 62.100 0.145 0.000 1.006 172 T CB 1.994 70.970 68.868 0.180 0.000 1.191 172 T HN 0.126 nan 8.240 nan 0.000 0.508 173 R N 1.807 122.317 120.500 0.016 0.000 2.362 173 R HA 0.394 4.677 4.340 -0.096 0.000 0.227 173 R C 0.309 176.572 176.300 -0.061 0.000 0.905 173 R CA -0.135 55.956 56.100 -0.016 0.000 1.067 173 R CB 0.088 30.374 30.300 -0.023 0.000 1.078 173 R HN 0.601 nan 8.270 nan 0.000 0.516 174 I N 1.436 121.948 120.570 -0.097 0.000 2.519 174 I HA 0.095 4.207 4.170 -0.096 0.000 0.287 174 I C 0.606 176.650 176.117 -0.121 0.000 1.047 174 I CA -0.343 60.845 61.300 -0.188 0.000 1.381 174 I CB 1.005 38.765 38.000 -0.400 0.000 1.417 174 I HN -0.057 nan 8.210 nan 0.000 0.540 175 R N 5.920 126.344 120.500 -0.127 0.000 2.343 175 R HA 0.205 4.487 4.340 -0.096 0.000 0.326 175 R C -0.839 175.436 176.300 -0.041 0.000 1.055 175 R CA -0.530 55.527 56.100 -0.072 0.000 0.961 175 R CB 0.211 30.465 30.300 -0.078 0.000 0.978 175 R HN 0.374 nan 8.270 nan 0.000 0.443 176 I N 4.924 125.501 120.570 0.012 0.000 2.312 176 I HA 0.044 4.156 4.170 -0.096 0.000 0.291 176 I C 1.187 177.350 176.117 0.077 0.000 1.031 176 I CA 0.076 61.423 61.300 0.079 0.000 1.293 176 I CB 0.768 38.848 38.000 0.134 0.000 1.403 176 I HN 0.642 nan 8.210 nan 0.000 0.484 177 T N 1.619 116.223 114.554 0.083 0.000 2.884 177 T HA 0.312 4.604 4.350 -0.096 0.000 0.277 177 T C 0.809 175.554 174.700 0.074 0.000 0.976 177 T CA -0.472 61.661 62.100 0.054 0.000 0.956 177 T CB 1.532 70.416 68.868 0.027 0.000 1.113 177 T HN 0.433 nan 8.240 nan 0.000 0.554 178 D N 0.186 120.606 120.400 0.033 0.000 2.194 178 D HA 0.005 4.587 4.640 -0.096 0.000 0.204 178 D C 1.342 177.636 176.300 -0.010 0.000 0.964 178 D CA 0.725 54.727 54.000 0.003 0.000 0.846 178 D CB -0.189 40.589 40.800 -0.036 0.000 0.962 178 D HN 0.517 nan 8.370 nan 0.000 0.490 179 N N 0.210 118.923 118.700 0.021 0.000 2.535 179 N HA -0.001 4.681 4.740 -0.096 0.000 0.203 179 N C -0.009 175.614 175.510 0.188 0.000 1.301 179 N CA 0.391 53.486 53.050 0.076 0.000 0.859 179 N CB 0.192 38.691 38.487 0.021 0.000 1.055 179 N HN 0.317 nan 8.380 nan 0.000 0.457 180 M N 0.203 119.932 119.600 0.216 0.000 2.501 180 M HA 0.425 4.847 4.480 -0.096 0.000 0.293 180 M C -1.204 175.284 176.300 0.312 0.000 1.192 180 M CA -1.022 54.411 55.300 0.222 0.000 0.886 180 M CB 2.521 35.275 32.600 0.256 0.000 1.710 180 M HN -0.029 nan 8.290 nan 0.000 0.457 181 F N 0.724 120.755 119.950 0.136 0.000 2.613 181 F HA 0.918 5.386 4.527 -0.097 0.000 0.314 181 F C -1.120 174.547 175.800 -0.223 0.000 1.075 181 F CA -1.509 56.480 58.000 -0.018 0.000 0.945 181 F CB 1.004 39.962 39.000 -0.069 0.000 1.310 181 F HN 0.809 nan 8.300 nan 0.000 0.467 182 c N 2.294 120.771 118.600 -0.204 0.000 2.634 182 c HA 1.019 5.531 4.570 -0.096 0.000 0.313 182 c C -0.785 173.186 174.090 -0.199 0.000 1.198 182 c CA 0.016 55.969 56.329 -0.627 0.000 1.605 182 c CB 0.656 42.309 42.510 -1.429 0.000 2.196 182 c HN 1.619 nan 8.230 nan 0.000 0.486 183 A N 2.382 125.151 122.820 -0.084 0.000 2.488 183 A HA 0.738 5.000 4.320 -0.096 0.000 0.298 183 A C -1.595 176.080 177.584 0.151 0.000 1.044 183 A CA -0.436 51.620 52.037 0.031 0.000 0.693 183 A CB 0.702 19.718 19.000 0.027 0.000 1.272 183 A HN 0.917 nan 8.150 nan 0.000 0.402 184 Y N 1.885 122.299 120.300 0.190 0.000 2.304 184 Y HA 0.246 4.737 4.550 -0.097 0.000 0.327 184 Y C 1.715 177.709 175.900 0.157 0.000 1.209 184 Y CA -0.224 57.974 58.100 0.164 0.000 1.299 184 Y CB 1.095 39.611 38.460 0.094 0.000 1.249 184 Y HN 0.691 nan 8.280 nan 0.000 0.519 185 K N 1.121 121.744 120.400 0.372 0.000 2.366 185 K HA -0.027 4.235 4.320 -0.096 0.000 0.198 185 K C 0.247 176.926 176.600 0.132 0.000 1.044 185 K CA 0.276 56.711 56.287 0.248 0.000 0.973 185 K CB -0.347 32.302 32.500 0.249 0.000 0.767 185 K HN 0.606 nan 8.250 nan 0.000 0.475 186 K N 1.260 121.426 120.400 -0.389 0.000 2.453 186 K HA -0.273 3.989 4.320 -0.096 0.000 0.226 186 K C 0.516 176.874 176.600 -0.403 0.000 1.203 186 K CA 1.529 57.516 56.287 -0.501 0.000 1.071 186 K CB -0.229 31.743 32.500 -0.879 0.000 0.683 186 K HN 0.553 nan 8.250 nan 0.000 0.664 187 R N -1.682 118.714 120.500 -0.173 0.000 2.909 187 R HA 0.818 5.101 4.340 -0.096 0.000 0.262 187 R C -0.463 175.964 176.300 0.211 0.000 1.095 187 R CA -1.001 55.160 56.100 0.102 0.000 0.965 187 R CB 1.344 31.678 30.300 0.056 0.000 1.300 187 R HN 1.114 nan 8.270 nan 0.000 0.442 188 G N -0.059 108.861 108.800 0.200 0.000 2.326 188 G HA2 0.333 4.235 3.960 -0.096 0.000 0.413 188 G HA3 0.333 4.235 3.960 -0.096 0.000 0.413 188 G C -2.069 172.932 174.900 0.168 0.000 1.444 188 G CA -0.105 45.098 45.100 0.172 0.000 1.002 188 G HN 0.825 nan 8.290 nan 0.000 0.649 189 D N -1.260 119.223 120.400 0.138 0.000 2.983 189 D HA 0.670 5.253 4.640 -0.096 0.000 0.269 189 D C 0.390 176.760 176.300 0.117 0.000 1.121 189 D CA 0.781 54.861 54.000 0.133 0.000 0.724 189 D CB 1.043 41.899 40.800 0.092 0.000 1.381 189 D HN 1.357 nan 8.370 nan 0.000 0.442 190 A N 0.420 123.314 122.820 0.123 0.000 2.262 190 A HA 0.726 4.988 4.320 -0.096 0.000 0.273 190 A C 0.343 177.974 177.584 0.079 0.000 1.202 190 A CA 0.304 52.406 52.037 0.108 0.000 0.811 190 A CB 0.369 19.440 19.000 0.119 0.000 1.159 190 A HN 0.952 nan 8.150 nan 0.000 0.505 191 c N -2.357 116.293 118.600 0.082 0.000 3.272 191 c HA 0.519 5.031 4.570 -0.096 0.000 0.363 191 c C -0.320 173.828 174.090 0.097 0.000 1.514 191 c CA -0.531 55.847 56.329 0.081 0.000 1.185 191 c CB 0.267 42.822 42.510 0.075 0.000 1.716 191 c HN 1.067 nan 8.230 nan 0.000 0.440 192 E N 0.107 120.365 120.200 0.096 0.000 2.502 192 E HA 0.369 4.661 4.350 -0.096 0.000 0.261 192 E C 1.092 177.762 176.600 0.118 0.000 0.974 192 E CA 2.137 58.602 56.400 0.109 0.000 0.936 192 E CB 0.234 29.989 29.700 0.091 0.000 0.926 192 E HN 1.578 nan 8.360 nan 0.000 0.459 193 G N 3.889 112.770 108.800 0.135 0.000 2.234 193 G HA2 -0.254 3.648 3.960 -0.096 0.000 0.235 193 G HA3 -0.254 3.648 3.960 -0.096 0.000 0.235 193 G C 0.754 175.756 174.900 0.170 0.000 0.997 193 G CA 0.301 45.491 45.100 0.149 0.000 0.623 193 G HN 0.646 nan 8.290 nan 0.000 0.514 194 D N 1.111 121.602 120.400 0.150 0.000 2.240 194 D HA 0.135 4.717 4.640 -0.096 0.000 0.206 194 D C 1.945 178.334 176.300 0.149 0.000 0.963 194 D CA 1.038 55.123 54.000 0.142 0.000 0.863 194 D CB -0.143 40.729 40.800 0.120 0.000 0.973 194 D HN 0.634 nan 8.370 nan 0.000 0.501 195 S N -0.619 115.174 115.700 0.155 0.000 2.537 195 S HA 0.204 4.616 4.470 -0.096 0.000 0.280 195 S C 1.610 176.271 174.600 0.100 0.000 1.335 195 S CA 0.378 58.673 58.200 0.157 0.000 1.025 195 S CB 0.740 64.079 63.200 0.232 0.000 0.836 195 S HN 0.441 nan 8.310 nan 0.000 0.523 196 G N 1.163 110.007 108.800 0.074 0.000 2.347 196 G HA2 -0.185 3.717 3.960 -0.096 0.000 0.247 196 G HA3 -0.185 3.717 3.960 -0.096 0.000 0.247 196 G C 0.613 175.597 174.900 0.140 0.000 1.037 196 G CA 0.364 45.508 45.100 0.073 0.000 0.622 196 G HN 1.529 nan 8.290 nan 0.000 0.521 197 G N 1.152 110.048 108.800 0.160 0.000 2.664 197 G HA2 0.474 4.376 3.960 -0.096 0.000 0.242 197 G HA3 0.474 4.376 3.960 -0.096 0.000 0.242 197 G C -2.193 172.835 174.900 0.214 0.000 1.225 197 G CA 0.158 45.366 45.100 0.179 0.000 0.849 197 G HN 0.429 nan 8.290 nan 0.000 0.581 198 P HA 0.318 nan 4.420 nan 0.000 0.298 198 P C -1.262 176.194 177.300 0.259 0.000 1.314 198 P CA -0.638 62.595 63.100 0.221 0.000 0.854 198 P CB 1.379 33.191 31.700 0.187 0.000 1.019 199 F N 5.090 125.100 119.950 0.100 0.000 2.388 199 F HA 0.465 4.934 4.527 -0.096 0.000 0.358 199 F C -0.533 175.298 175.800 0.053 0.000 1.122 199 F CA -0.578 57.436 58.000 0.024 0.000 1.056 199 F CB 0.806 39.702 39.000 -0.173 0.000 1.155 199 F HN 0.165 nan 8.300 nan 0.000 0.461 200 V N 4.773 124.553 119.914 -0.223 0.000 2.914 200 V HA 0.690 4.752 4.120 -0.096 0.000 0.314 200 V C -0.886 175.185 176.094 -0.039 0.000 1.084 200 V CA -0.884 61.401 62.300 -0.024 0.000 0.963 200 V CB 2.029 33.873 31.823 0.035 0.000 1.025 200 V HN 0.900 nan 8.190 nan 0.000 0.432 201 M N 2.254 121.919 119.600 0.108 0.000 2.619 201 M HA 0.586 5.008 4.480 -0.096 0.000 0.297 201 M C -1.093 175.137 176.300 -0.116 0.000 1.229 201 M CA -0.835 54.468 55.300 0.004 0.000 0.860 201 M CB 2.871 35.459 32.600 -0.021 0.000 1.741 201 M HN 0.907 nan 8.290 nan 0.000 0.462 202 K N 0.829 120.962 120.400 -0.446 0.000 2.240 202 K HA 0.373 4.635 4.320 -0.096 0.000 0.271 202 K C -0.020 176.352 176.600 -0.379 0.000 1.018 202 K CA -0.266 55.529 56.287 -0.819 0.000 0.874 202 K CB 1.723 33.492 32.500 -1.218 0.000 1.098 202 K HN 0.651 nan 8.250 nan 0.000 0.458 203 S N 3.564 119.142 115.700 -0.203 0.000 2.110 203 S HA -0.137 4.276 4.470 -0.096 0.000 0.152 203 S C 0.465 174.974 174.600 -0.151 0.000 1.404 203 S CA 1.035 59.183 58.200 -0.086 0.000 2.390 203 S CB -0.454 62.819 63.200 0.122 0.000 0.276 203 S HN 1.027 nan 8.310 nan 0.000 0.349 204 N N 0.694 119.387 118.700 -0.012 0.000 2.300 204 N HA -0.361 4.321 4.740 -0.096 0.000 0.235 204 N C -0.173 175.318 175.510 -0.033 0.000 1.305 204 N CA 1.062 54.110 53.050 -0.003 0.000 0.781 204 N CB -1.665 36.845 38.487 0.038 0.000 1.217 204 N HN 0.636 nan 8.380 nan 0.000 0.603 205 N N -0.896 117.760 118.700 -0.073 0.000 2.681 205 N HA -0.187 4.496 4.740 -0.096 0.000 0.250 205 N C -0.628 174.771 175.510 -0.185 0.000 1.133 205 N CA 1.260 54.230 53.050 -0.134 0.000 0.732 205 N CB -0.479 37.958 38.487 -0.083 0.000 1.107 205 N HN 0.524 nan 8.380 nan 0.000 0.559 206 R N -1.087 119.307 120.500 -0.175 0.000 2.596 206 R HA 0.390 4.673 4.340 -0.096 0.000 0.267 206 R C -0.361 175.662 176.300 -0.461 0.000 1.026 206 R CA -0.395 55.544 56.100 -0.267 0.000 1.087 206 R CB 0.568 30.665 30.300 -0.339 0.000 1.132 206 R HN 0.111 nan 8.270 nan 0.000 0.531 207 W N 0.978 122.071 121.300 -0.345 0.000 2.433 207 W HA 0.325 4.930 4.660 -0.090 0.000 0.315 207 W C -0.662 175.504 176.519 -0.590 0.000 1.087 207 W CA -0.173 56.973 57.345 -0.332 0.000 1.205 207 W CB 0.734 29.987 29.460 -0.345 0.000 1.288 207 W HN 0.366 nan 8.180 nan 0.000 0.504 208 Y N 1.340 121.612 120.300 -0.046 0.000 2.409 208 Y HA 0.217 4.710 4.550 -0.095 0.000 0.343 208 Y C 0.145 175.997 175.900 -0.081 0.000 0.973 208 Y CA -1.392 56.655 58.100 -0.088 0.000 1.064 208 Y CB 1.954 40.368 38.460 -0.076 0.000 1.207 208 Y HN 0.338 nan 8.280 nan 0.000 0.452 209 Q N 3.809 123.639 119.800 0.050 0.000 2.337 209 Q HA 0.199 4.481 4.340 -0.096 0.000 0.255 209 Q C -0.062 176.037 176.000 0.165 0.000 0.997 209 Q CA -0.368 55.470 55.803 0.059 0.000 0.925 209 Q CB 0.675 29.419 28.738 0.010 0.000 1.212 209 Q HN 0.765 nan 8.270 nan 0.000 0.436 210 M N 2.315 122.048 119.600 0.222 0.000 2.486 210 M HA 0.286 4.708 4.480 -0.096 0.000 0.264 210 M C 0.755 177.247 176.300 0.321 0.000 1.125 210 M CA 0.602 56.021 55.300 0.198 0.000 1.144 210 M CB 0.017 32.674 32.600 0.095 0.000 1.353 210 M HN 0.614 nan 8.290 nan 0.000 0.466 211 G N 0.577 109.646 108.800 0.449 0.000 2.725 211 G HA2 0.735 4.637 3.960 -0.096 0.000 0.288 211 G HA3 0.735 4.637 3.960 -0.096 0.000 0.288 211 G C -1.416 173.662 174.900 0.297 0.000 1.399 211 G CA -0.647 44.669 45.100 0.361 0.000 0.859 211 G HN 0.145 nan 8.290 nan 0.000 0.479 212 I N 0.979 121.691 120.570 0.237 0.000 2.447 212 I HA 0.241 4.354 4.170 -0.096 0.000 0.287 212 I C 0.051 176.323 176.117 0.259 0.000 1.023 212 I CA -1.029 60.416 61.300 0.243 0.000 1.083 212 I CB 2.094 40.202 38.000 0.180 0.000 1.245 212 I HN 0.135 nan 8.210 nan 0.000 0.434 213 V N 4.887 124.992 119.914 0.319 0.000 2.625 213 V HA -0.095 3.967 4.120 -0.096 0.000 0.305 213 V C 0.965 177.077 176.094 0.030 0.000 1.055 213 V CA 0.781 63.142 62.300 0.101 0.000 1.209 213 V CB 0.655 32.576 31.823 0.165 0.000 0.877 213 V HN 0.986 nan 8.190 nan 0.000 0.489 214 S N 4.650 120.258 115.700 -0.153 0.000 2.942 214 S HA 0.380 4.792 4.470 -0.096 0.000 0.220 214 S C -0.022 174.690 174.600 0.186 0.000 0.945 214 S CA 0.181 58.423 58.200 0.070 0.000 0.851 214 S CB 0.504 63.685 63.200 -0.032 0.000 0.820 214 S HN 0.920 nan 8.310 nan 0.000 0.624 215 W N -0.520 120.744 121.300 -0.060 0.000 2.937 215 W HA 0.596 5.198 4.660 -0.097 0.000 0.360 215 W C -0.776 175.750 176.519 0.011 0.000 1.215 215 W CA -0.625 56.687 57.345 -0.055 0.000 1.183 215 W CB 0.366 29.764 29.460 -0.104 0.000 1.458 215 W HN 0.538 nan 8.180 nan 0.000 0.574 216 G N 0.500 109.580 108.800 0.465 0.000 2.556 216 G HA2 0.428 4.330 3.960 -0.096 0.000 0.294 216 G HA3 0.428 4.330 3.960 -0.096 0.000 0.294 216 G C -1.667 173.454 174.900 0.368 0.000 1.516 216 G CA -0.889 44.431 45.100 0.366 0.000 0.824 216 G HN 0.503 nan 8.290 nan 0.000 0.535 220 c N 0.516 119.149 118.600 0.056 0.000 3.151 220 c HA 0.772 5.284 4.570 -0.096 0.000 0.249 220 c C 0.109 174.224 174.090 0.042 0.000 2.249 220 c CA -0.623 55.737 56.329 0.053 0.000 1.517 220 c CB -1.374 41.170 42.510 0.056 0.000 2.989 220 c HN 0.658 nan 8.230 nan 0.000 0.476 221 R N -0.208 120.288 120.500 -0.007 0.000 3.466 221 R HA 0.148 4.430 4.340 -0.096 0.000 0.262 221 R C -2.306 173.961 176.300 -0.056 0.000 0.997 221 R CA -0.695 55.396 56.100 -0.015 0.000 0.978 221 R CB 0.444 30.745 30.300 0.001 0.000 1.256 221 R HN 0.141 nan 8.270 nan 0.000 0.536 222 D N 0.879 121.254 120.400 -0.043 0.000 2.401 222 D HA 0.354 4.936 4.640 -0.096 0.000 0.254 222 D C 1.109 177.360 176.300 -0.081 0.000 1.192 222 D CA 1.668 55.633 54.000 -0.059 0.000 0.885 222 D CB 0.839 41.627 40.800 -0.020 0.000 1.147 222 D HN 0.780 nan 8.370 nan 0.000 0.478 223 G N 1.991 110.693 108.800 -0.162 0.000 2.137 223 G HA2 -0.262 3.640 3.960 -0.096 0.000 0.237 223 G HA3 -0.262 3.640 3.960 -0.096 0.000 0.237 223 G C -0.076 174.695 174.900 -0.215 0.000 1.002 223 G CA -0.275 44.739 45.100 -0.144 0.000 0.702 223 G HN 0.445 nan 8.290 nan 0.000 0.515 224 K N -0.645 119.510 120.400 -0.407 0.000 2.468 224 K HA 0.598 4.860 4.320 -0.096 0.000 0.252 224 K C -1.182 175.114 176.600 -0.506 0.000 0.932 224 K CA -0.729 55.403 56.287 -0.259 0.000 0.794 224 K CB 2.036 34.519 32.500 -0.028 0.000 1.241 224 K HN 0.145 nan 8.250 nan 0.000 0.428 225 Y N -0.736 119.593 120.300 0.049 0.000 2.562 225 Y HA 0.497 4.989 4.550 -0.097 0.000 0.343 225 Y C 0.884 176.667 175.900 -0.195 0.000 1.025 225 Y CA -0.937 57.108 58.100 -0.092 0.000 1.082 225 Y CB 1.815 40.136 38.460 -0.233 0.000 1.264 225 Y HN 0.699 nan 8.280 nan 0.000 0.478 226 G N 0.641 109.364 108.800 -0.129 0.000 2.400 226 G HA2 0.518 4.420 3.960 -0.096 0.000 0.301 226 G HA3 0.518 4.420 3.960 -0.096 0.000 0.301 226 G C -1.656 172.690 174.900 -0.923 0.000 1.154 226 G CA -0.306 44.550 45.100 -0.406 0.000 0.852 226 G HN 0.345 nan 8.290 nan 0.000 0.511 227 F N 0.395 119.703 119.950 -1.070 0.000 2.458 227 F HA 0.518 4.986 4.527 -0.097 0.000 0.336 227 F C -0.524 174.536 175.800 -1.234 0.000 1.114 227 F CA -0.397 56.883 58.000 -1.199 0.000 0.987 227 F CB 2.023 39.863 39.000 -1.934 0.000 1.130 227 F HN 0.320 nan 8.300 nan 0.000 0.458 228 Y N 0.296 120.154 120.300 -0.736 0.000 2.446 228 Y HA 0.407 4.898 4.550 -0.098 0.000 0.345 228 Y C 0.257 175.843 175.900 -0.523 0.000 0.984 228 Y CA -1.356 56.319 58.100 -0.708 0.000 1.058 228 Y CB 1.693 39.367 38.460 -1.309 0.000 1.220 228 Y HN 0.416 nan 8.280 nan 0.000 0.455 229 T N 2.683 117.203 114.554 -0.057 0.000 2.888 229 T HA -0.052 4.240 4.350 -0.096 0.000 0.301 229 T C -0.178 174.604 174.700 0.137 0.000 1.001 229 T CA -0.070 62.070 62.100 0.067 0.000 1.147 229 T CB -0.130 68.808 68.868 0.117 0.000 0.931 229 T HN 0.482 nan 8.240 nan 0.000 0.541 230 H N 4.031 123.193 119.070 0.153 0.000 3.067 230 H HA 0.160 4.659 4.556 -0.096 0.000 0.265 230 H C 0.972 176.427 175.328 0.213 0.000 1.234 230 H CA -0.262 55.958 56.048 0.286 0.000 1.452 230 H CB 0.246 30.159 29.762 0.252 0.000 1.527 230 H HN 0.398 nan 8.280 nan 0.000 0.486 231 V N 5.983 126.067 119.914 0.282 0.000 2.358 231 V HA -0.265 3.798 4.120 -0.096 0.000 0.246 231 V C 2.126 178.377 176.094 0.260 0.000 1.047 231 V CA 1.668 64.120 62.300 0.253 0.000 1.035 231 V CB -0.761 31.198 31.823 0.226 0.000 0.658 231 V HN 0.600 nan 8.190 nan 0.000 0.452 232 F N 1.330 121.428 119.950 0.247 0.000 2.171 232 F HA -0.121 4.348 4.527 -0.097 0.000 0.300 232 F C 2.496 178.446 175.800 0.250 0.000 1.090 232 F CA 1.537 59.673 58.000 0.227 0.000 1.293 232 F CB -0.283 38.832 39.000 0.191 0.000 1.013 232 F HN -0.004 nan 8.300 nan 0.000 0.486 233 R N 0.107 120.646 120.500 0.066 0.000 2.237 233 R HA -0.011 4.271 4.340 -0.096 0.000 0.219 233 R C 1.608 177.842 176.300 -0.109 0.000 1.080 233 R CA 0.865 56.875 56.100 -0.149 0.000 0.995 233 R CB -0.474 29.749 30.300 -0.128 0.000 0.875 233 R HN 0.376 nan 8.270 nan 0.000 0.462 234 L N 0.391 121.618 121.223 0.007 0.000 2.769 234 L HA 0.090 4.372 4.340 -0.096 0.000 0.240 234 L C 1.938 178.916 176.870 0.180 0.000 1.163 234 L CA -0.197 54.715 54.840 0.120 0.000 0.962 234 L CB 0.132 42.281 42.059 0.149 0.000 1.258 234 L HN -0.150 nan 8.230 nan 0.000 0.513 235 K N 1.760 122.146 120.400 -0.024 0.000 1.988 235 K HA -0.229 4.034 4.320 -0.096 0.000 0.221 235 K C 1.810 178.406 176.600 -0.008 0.000 1.053 235 K CA 1.958 58.206 56.287 -0.065 0.000 0.959 235 K CB -0.064 32.218 32.500 -0.364 0.000 0.728 235 K HN 0.177 nan 8.250 nan 0.000 0.447 236 K N -0.900 119.482 120.400 -0.030 0.000 2.152 236 K HA -0.170 4.092 4.320 -0.096 0.000 0.206 236 K C 1.997 178.626 176.600 0.048 0.000 1.048 236 K CA 1.530 57.818 56.287 0.002 0.000 0.933 236 K CB -0.660 31.842 32.500 0.004 0.000 0.721 236 K HN 0.341 nan 8.250 nan 0.000 0.447 237 W N 1.709 122.995 121.300 -0.023 0.000 2.353 237 W HA -0.072 4.530 4.660 -0.098 0.000 0.319 237 W C 1.578 178.072 176.519 -0.040 0.000 1.207 237 W CA 1.234 58.574 57.345 -0.009 0.000 1.291 237 W CB -0.439 29.060 29.460 0.064 0.000 1.159 237 W HN -0.062 nan 8.180 nan 0.000 0.478 238 I N 0.978 121.469 120.570 -0.130 0.000 2.087 238 I HA -0.464 3.648 4.170 -0.096 0.000 0.240 238 I C 2.667 178.511 176.117 -0.456 0.000 1.054 238 I CA 2.302 63.342 61.300 -0.432 0.000 1.311 238 I CB -0.973 36.965 38.000 -0.104 0.000 1.024 238 I HN 0.150 nan 8.210 nan 0.000 0.402 239 Q N 0.501 120.152 119.800 -0.247 0.000 2.045 239 Q HA -0.320 3.962 4.340 -0.096 0.000 0.206 239 Q C 2.220 178.043 176.000 -0.294 0.000 0.991 239 Q CA 2.271 57.931 55.803 -0.239 0.000 0.851 239 Q CB -0.346 28.312 28.738 -0.132 0.000 0.911 239 Q HN 0.418 nan 8.270 nan 0.000 0.418 240 K N 0.654 120.897 120.400 -0.261 0.000 2.173 240 K HA -0.207 4.055 4.320 -0.096 0.000 0.207 240 K C 1.928 178.364 176.600 -0.274 0.000 1.046 240 K CA 1.630 57.779 56.287 -0.231 0.000 0.929 240 K CB -0.225 32.178 32.500 -0.163 0.000 0.720 240 K HN 0.228 nan 8.250 nan 0.000 0.453 241 V N -0.409 119.234 119.914 -0.451 0.000 2.535 241 V HA -0.077 3.985 4.120 -0.096 0.000 0.246 241 V C 1.899 177.800 176.094 -0.322 0.000 1.045 241 V CA 0.876 62.987 62.300 -0.314 0.000 1.058 241 V CB -0.271 31.120 31.823 -0.720 0.000 0.689 241 V HN 0.230 nan 8.190 nan 0.000 0.461 242 I N 2.572 122.760 120.570 -0.637 0.000 2.127 242 I HA -0.106 4.006 4.170 -0.096 0.000 0.241 242 I C 2.749 178.727 176.117 -0.231 0.000 1.075 242 I CA 2.093 62.983 61.300 -0.684 0.000 1.334 242 I CB -1.364 36.176 38.000 -0.767 0.000 1.040 242 I HN 0.578 nan 8.210 nan 0.000 0.405 243 D N -0.733 119.530 120.400 -0.228 0.000 2.091 243 D HA -0.123 4.460 4.640 -0.096 0.000 0.199 243 D C 2.139 178.310 176.300 -0.215 0.000 0.980 243 D CA 1.707 55.611 54.000 -0.160 0.000 0.831 243 D CB -0.917 39.793 40.800 -0.150 0.000 0.987 243 D HN 0.415 nan 8.370 nan 0.000 0.460 244 Q N -1.336 118.268 119.800 -0.326 0.000 2.389 244 Q HA 0.263 4.545 4.340 -0.096 0.000 0.213 244 Q C 0.586 175.847 176.000 -1.232 0.000 0.989 244 Q CA 1.490 56.868 55.803 -0.709 0.000 0.891 244 Q CB -0.864 nan 28.738 nan 0.000 0.923 244 Q HN 0.767 nan 8.270 nan 0.000 0.455 245 F N 0.000 119.935 119.950 -0.025 0.000 2.286 245 F HA 0.000 4.469 4.527 -0.096 0.000 0.279 245 F CA 0.000 58.041 58.000 0.069 0.000 1.383 245 F CB 0.000 39.067 39.000 0.111 0.000 1.145 245 F HN 0.000 nan 8.300 nan 0.000 0.574