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 2zdv_1_H DATA FIRST_RESID 16 DATA SEQUENCE IVEGSDAEIG MSPWQVMLFR SPQELLcGAS LISDRWVLTA AHcLTENDLL DATA SEQUENCE VRIGKHSRTR YRNIEKISML EKIYIHPRYN WENLDRDIAL MKLKKPVAFS DATA SEQUENCE DYIHPVCLPD RETLLQAGYK GRVTGWGNLK ETXXXQPSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAYK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRDGKY GFYTHVFRLK KWIQKVIDQF G 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 0.000 176.146 176.117 0.048 0.000 1.063 16 I CA 0.000 61.329 61.300 0.048 0.000 1.566 16 I CB 0.000 38.012 38.000 0.019 0.000 1.214 17 V N 6.142 126.090 119.914 0.057 0.000 2.432 17 V HA 0.405 4.490 4.120 -0.058 0.000 0.275 17 V C 0.889 177.016 176.094 0.054 0.000 1.043 17 V CA -0.180 62.151 62.300 0.052 0.000 0.925 17 V CB 1.010 32.865 31.823 0.053 0.000 0.985 17 V HN 0.866 nan 8.190 nan 0.000 0.466 18 E N 1.737 121.961 120.200 0.042 0.000 2.694 18 E HA -0.166 4.149 4.350 -0.058 0.000 0.272 18 E C 0.597 177.223 176.600 0.042 0.000 1.040 18 E CA 0.941 57.364 56.400 0.039 0.000 0.809 18 E CB -1.193 28.533 29.700 0.043 0.000 1.389 18 E HN 0.982 nan 8.360 nan 0.000 0.413 19 G N -0.472 108.349 108.800 0.035 0.000 2.606 19 G HA2 0.646 4.571 3.960 -0.058 0.000 0.262 19 G HA3 0.646 4.571 3.960 -0.058 0.000 0.262 19 G C -0.169 174.738 174.900 0.013 0.000 1.394 19 G CA 0.172 45.288 45.100 0.026 0.000 1.044 19 G HN 0.096 nan 8.290 nan 0.000 0.553 20 S N -0.781 114.920 115.700 0.002 0.000 2.632 20 S HA 0.456 4.892 4.470 -0.058 0.000 0.289 20 S C -1.507 173.084 174.600 -0.015 0.000 1.115 20 S CA -0.720 57.480 58.200 -0.001 0.000 0.889 20 S CB 1.845 65.047 63.200 0.004 0.000 1.116 20 S HN 0.502 nan 8.310 nan 0.000 0.486 21 D N 2.025 122.421 120.400 -0.005 0.000 2.455 21 D HA 0.401 5.007 4.640 -0.058 0.000 0.241 21 D C 0.360 176.667 176.300 0.012 0.000 1.138 21 D CA 0.221 54.219 54.000 -0.004 0.000 0.877 21 D CB 0.472 41.291 40.800 0.033 0.000 1.187 21 D HN 0.669 nan 8.370 nan 0.000 0.451 22 A N 2.800 125.625 122.820 0.008 0.000 2.425 22 A HA 0.091 4.377 4.320 -0.058 0.000 0.242 22 A C 0.578 178.220 177.584 0.097 0.000 1.077 22 A CA -0.210 51.841 52.037 0.023 0.000 0.781 22 A CB 0.180 19.174 19.000 -0.011 0.000 1.020 22 A HN 0.542 nan 8.150 nan 0.000 0.494 23 E N 0.516 120.716 120.200 0.000 0.000 2.392 23 E HA 0.190 4.505 4.350 -0.058 0.000 0.259 23 E C -0.219 176.317 176.600 -0.106 0.000 1.108 23 E CA -0.604 55.770 56.400 -0.043 0.000 0.916 23 E CB 0.460 30.123 29.700 -0.061 0.000 0.989 23 E HN 0.448 nan 8.360 nan 0.000 0.432 24 I N 1.880 122.340 120.570 -0.184 0.000 2.683 24 I HA -0.041 4.094 4.170 -0.058 0.000 0.286 24 I C 1.560 177.616 176.117 -0.103 0.000 1.175 24 I CA 1.015 62.193 61.300 -0.203 0.000 1.429 24 I CB -0.539 37.363 38.000 -0.164 0.000 1.371 24 I HN 0.910 nan 8.210 nan 0.000 0.569 25 G N 5.472 114.234 108.800 -0.063 0.000 2.168 25 G HA2 -0.357 3.568 3.960 -0.058 0.000 0.263 25 G HA3 -0.357 3.568 3.960 -0.058 0.000 0.263 25 G C 1.013 175.744 174.900 -0.281 0.000 0.977 25 G CA 0.660 45.676 45.100 -0.141 0.000 0.659 25 G HN 0.622 nan 8.290 nan 0.000 0.533 26 M N -0.066 119.371 119.600 -0.272 0.000 2.319 26 M HA 0.171 4.616 4.480 -0.058 0.000 0.265 26 M C 0.797 176.727 176.300 -0.616 0.000 1.068 26 M CA 1.747 56.832 55.300 -0.358 0.000 1.118 26 M CB 0.252 32.709 32.600 -0.238 0.000 1.395 26 M HN 0.145 nan 8.290 nan 0.000 0.435 27 S N 0.836 116.141 115.700 -0.658 0.000 2.235 27 S HA 0.289 4.724 4.470 -0.058 0.000 0.152 27 S C -2.048 171.926 174.600 -1.044 0.000 1.649 27 S CA -0.924 56.659 58.200 -1.029 0.000 1.277 27 S CB 0.911 63.767 63.200 -0.573 0.000 1.299 27 S HN 0.304 nan 8.310 nan 0.000 0.388 28 P HA 0.035 nan 4.420 nan 0.000 0.242 28 P C 0.578 177.704 177.300 -0.290 0.000 1.197 28 P CA 0.262 63.050 63.100 -0.520 0.000 0.765 28 P CB -0.251 31.209 31.700 -0.399 0.000 0.936 29 W N -0.909 120.378 121.300 -0.021 0.000 3.290 29 W HA 0.393 5.023 4.660 -0.049 0.000 0.287 29 W C 0.613 177.159 176.519 0.044 0.000 1.288 29 W CA -0.606 56.741 57.345 0.003 0.000 1.725 29 W CB -1.399 28.054 29.460 -0.011 0.000 1.103 29 W HN -0.153 nan 8.180 nan 0.000 0.670 30 Q N 2.061 121.891 119.800 0.050 0.000 2.311 30 Q HA 0.319 4.624 4.340 -0.058 0.000 0.272 30 Q C -0.784 175.362 176.000 0.243 0.000 1.012 30 Q CA 0.236 56.117 55.803 0.131 0.000 0.891 30 Q CB 0.974 29.684 28.738 -0.048 0.000 1.201 30 Q HN 0.107 nan 8.270 nan 0.000 0.391 31 V N 5.405 125.498 119.914 0.298 0.000 2.735 31 V HA 0.439 4.524 4.120 -0.058 0.000 0.310 31 V C -0.499 175.823 176.094 0.380 0.000 1.061 31 V CA -0.860 61.617 62.300 0.294 0.000 0.913 31 V CB 1.954 33.914 31.823 0.228 0.000 1.005 31 V HN 0.925 nan 8.190 nan 0.000 0.428 32 M N 4.840 124.605 119.600 0.275 0.000 2.149 32 M HA 0.545 4.991 4.480 -0.058 0.000 0.342 32 M C -1.372 175.023 176.300 0.158 0.000 1.068 32 M CA -0.541 54.870 55.300 0.185 0.000 0.991 32 M CB 1.062 33.556 32.600 -0.177 0.000 1.596 32 M HN 0.591 nan 8.290 nan 0.000 0.439 33 L N 5.778 127.109 121.223 0.181 0.000 2.281 33 L HA 0.404 4.709 4.340 -0.058 0.000 0.285 33 L C -1.407 175.579 176.870 0.192 0.000 1.074 33 L CA -0.121 54.813 54.840 0.156 0.000 0.817 33 L CB 0.635 42.762 42.059 0.114 0.000 1.168 33 L HN 0.699 nan 8.230 nan 0.000 0.434 34 F N 4.909 124.857 119.950 -0.004 0.000 2.507 34 F HA 0.467 4.971 4.527 -0.039 0.000 0.325 34 F C 0.319 176.108 175.800 -0.019 0.000 1.116 34 F CA -0.685 57.300 58.000 -0.025 0.000 0.930 34 F CB 1.254 40.228 39.000 -0.043 0.000 1.146 34 F HN 0.437 nan 8.300 nan 0.000 0.447 35 R N 2.040 122.159 120.500 -0.635 0.000 2.650 35 R HA 0.301 4.606 4.340 -0.058 0.000 0.232 35 R C -0.252 175.753 176.300 -0.492 0.000 1.247 35 R CA -0.434 55.410 56.100 -0.427 0.000 1.061 35 R CB 0.937 31.040 30.300 -0.327 0.000 1.279 35 R HN 0.626 nan 8.270 nan 0.000 0.549 36 S N 1.864 117.499 115.700 -0.109 0.000 2.506 36 S HA 0.115 4.551 4.470 -0.058 0.000 0.291 36 S C -1.884 172.659 174.600 -0.094 0.000 1.230 36 S CA -1.360 56.788 58.200 -0.086 0.000 1.107 36 S CB 0.079 63.248 63.200 -0.051 0.000 0.942 36 S HN 0.335 nan 8.310 nan 0.000 0.502 37 P HA 0.174 nan 4.420 nan 0.000 0.278 37 P C -0.903 176.285 177.300 -0.186 0.000 1.238 37 P CA -0.485 62.553 63.100 -0.103 0.000 0.794 37 P CB 0.462 32.115 31.700 -0.079 0.000 0.955 38 Q N 1.899 121.602 119.800 -0.162 0.000 2.262 38 Q HA 0.149 4.454 4.340 -0.058 0.000 0.272 38 Q C 0.413 176.160 176.000 -0.421 0.000 1.076 38 Q CA 0.512 56.132 55.803 -0.305 0.000 0.905 38 Q CB 0.330 29.111 28.738 0.072 0.000 1.182 38 Q HN 0.527 nan 8.270 nan 0.000 0.390 39 E N 2.069 121.698 120.200 -0.951 0.000 2.409 39 E HA 0.266 4.581 4.350 -0.058 0.000 0.280 39 E C -1.419 174.889 176.600 -0.487 0.000 1.079 39 E CA -0.935 55.179 56.400 -0.477 0.000 0.840 39 E CB 0.707 30.280 29.700 -0.211 0.000 1.309 39 E HN 0.410 nan 8.360 nan 0.000 0.447 40 L N 1.773 122.973 121.223 -0.038 0.000 2.455 40 L HA 0.029 4.335 4.340 -0.058 0.000 0.272 40 L C -0.148 176.724 176.870 0.003 0.000 1.174 40 L CA -0.187 54.697 54.840 0.074 0.000 0.869 40 L CB 0.441 42.569 42.059 0.115 0.000 1.130 40 L HN 0.645 nan 8.230 nan 0.000 0.474 41 L N 4.697 125.938 121.223 0.029 0.000 2.445 41 L HA 0.313 4.618 4.340 -0.058 0.000 0.207 41 L C 0.204 177.119 176.870 0.074 0.000 1.053 41 L CA 0.635 55.489 54.840 0.024 0.000 0.841 41 L CB 0.099 42.155 42.059 -0.004 0.000 1.074 41 L HN 0.737 nan 8.230 nan 0.000 0.479 42 c N -2.950 115.718 118.600 0.113 0.000 3.216 42 c HA 0.635 5.170 4.570 -0.058 0.000 0.346 42 c C 0.319 174.526 174.090 0.194 0.000 1.384 42 c CA -0.823 55.582 56.329 0.127 0.000 1.208 42 c CB 0.968 43.514 42.510 0.059 0.000 1.483 42 c HN 0.440 nan 8.230 nan 0.000 0.453 43 G N 0.044 108.962 108.800 0.198 0.000 2.552 43 G HA2 0.945 4.871 3.960 -0.058 0.000 0.318 43 G HA3 0.945 4.871 3.960 -0.058 0.000 0.318 43 G C -0.689 174.326 174.900 0.192 0.000 1.240 43 G CA 0.362 45.609 45.100 0.246 0.000 1.002 43 G HN 1.803 nan 8.290 nan 0.000 0.493 44 A N -1.041 121.907 122.820 0.213 0.000 2.483 44 A HA 0.818 5.104 4.320 -0.058 0.000 0.294 44 A C -0.484 177.236 177.584 0.227 0.000 1.077 44 A CA 0.192 52.348 52.037 0.198 0.000 0.633 44 A CB 0.848 19.959 19.000 0.184 0.000 1.318 44 A HN 2.173 nan 8.150 nan 0.000 0.455 45 S N -0.716 115.118 115.700 0.224 0.000 2.564 45 S HA 0.706 5.141 4.470 -0.058 0.000 0.274 45 S C -1.286 173.456 174.600 0.237 0.000 1.124 45 S CA -0.584 57.766 58.200 0.251 0.000 0.869 45 S CB 1.459 64.796 63.200 0.229 0.000 1.105 45 S HN 1.888 nan 8.310 nan 0.000 0.472 46 L N 2.871 124.252 121.223 0.262 0.000 2.265 46 L HA 0.576 4.882 4.340 -0.058 0.000 0.288 46 L C 0.417 177.400 176.870 0.188 0.000 1.058 46 L CA -0.375 54.603 54.840 0.230 0.000 0.809 46 L CB 0.551 42.741 42.059 0.218 0.000 1.179 46 L HN 0.862 nan 8.230 nan 0.000 0.429 47 I N 1.182 121.868 120.570 0.194 0.000 4.139 47 I HA 0.445 4.581 4.170 -0.058 0.000 0.335 47 I C 0.291 176.507 176.117 0.165 0.000 1.327 47 I CA 0.267 61.651 61.300 0.140 0.000 1.112 47 I CB 0.064 38.142 38.000 0.131 0.000 1.058 47 I HN 0.589 nan 8.210 nan 0.000 0.396 48 S N 0.277 116.127 115.700 0.250 0.000 2.671 48 S HA 0.176 4.612 4.470 -0.058 0.000 0.270 48 S C -0.367 174.462 174.600 0.382 0.000 1.166 48 S CA -0.017 58.368 58.200 0.308 0.000 0.868 48 S CB 0.631 64.012 63.200 0.301 0.000 1.190 48 S HN 0.220 nan 8.310 nan 0.000 0.494 49 D N -0.186 120.415 120.400 0.337 0.000 2.371 49 D HA 0.099 4.705 4.640 -0.058 0.000 0.221 49 D C 1.148 177.508 176.300 0.101 0.000 0.986 49 D CA 0.478 54.592 54.000 0.190 0.000 0.899 49 D CB -0.094 40.622 40.800 -0.140 0.000 0.902 49 D HN 0.439 nan 8.370 nan 0.000 0.530 50 R N -1.696 118.856 120.500 0.088 0.000 2.539 50 R HA 0.174 4.479 4.340 -0.058 0.000 0.342 50 R C -0.875 175.285 176.300 -0.234 0.000 0.941 50 R CA -0.288 55.750 56.100 -0.103 0.000 1.146 50 R CB 0.629 30.791 30.300 -0.231 0.000 1.541 50 R HN 0.102 nan 8.270 nan 0.000 0.525 51 W N 0.604 121.966 121.300 0.104 0.000 2.656 51 W HA 0.470 5.096 4.660 -0.058 0.000 0.327 51 W C -0.465 176.123 176.519 0.114 0.000 1.041 51 W CA -0.656 56.748 57.345 0.099 0.000 1.229 51 W CB 1.854 31.357 29.460 0.072 0.000 1.397 51 W HN -0.375 nan 8.180 nan 0.000 0.479 52 V N 4.830 124.959 119.914 0.359 0.000 2.555 52 V HA 0.430 4.515 4.120 -0.058 0.000 0.302 52 V C -0.816 175.454 176.094 0.294 0.000 1.038 52 V CA -1.089 61.377 62.300 0.277 0.000 0.887 52 V CB 1.554 33.500 31.823 0.206 0.000 0.991 52 V HN 0.337 nan 8.190 nan 0.000 0.434 53 L N 4.269 125.642 121.223 0.250 0.000 2.295 53 L HA 0.863 5.169 4.340 -0.058 0.000 0.285 53 L C -0.003 176.987 176.870 0.201 0.000 1.035 53 L CA 1.003 55.984 54.840 0.234 0.000 0.806 53 L CB 1.734 43.919 42.059 0.209 0.000 1.214 53 L HN 0.876 nan 8.230 nan 0.000 0.426 54 T N 2.885 117.547 114.554 0.180 0.000 2.647 54 T HA 0.806 5.121 4.350 -0.058 0.000 0.295 54 T C -1.355 173.386 174.700 0.069 0.000 1.126 54 T CA -0.069 62.103 62.100 0.119 0.000 1.040 54 T CB 1.144 70.067 68.868 0.092 0.000 1.472 54 T HN 0.852 nan 8.240 nan 0.000 0.500 55 A N 0.689 123.493 122.820 -0.027 0.000 2.328 55 A HA 0.707 4.992 4.320 -0.058 0.000 0.284 55 A C 1.494 178.944 177.584 -0.223 0.000 1.160 55 A CA 0.268 52.233 52.037 -0.120 0.000 0.818 55 A CB 0.247 19.111 19.000 -0.228 0.000 1.087 55 A HN 1.186 nan 8.150 nan 0.000 0.504 56 A N 1.694 124.343 122.820 -0.285 0.000 1.940 56 A HA -0.208 4.077 4.320 -0.058 0.000 0.219 56 A C 1.832 179.201 177.584 -0.359 0.000 1.176 56 A CA 1.938 53.691 52.037 -0.474 0.000 0.631 56 A CB -1.093 17.234 19.000 -1.121 0.000 0.814 56 A HN 1.118 nan 8.150 nan 0.000 0.446 57 H N -1.705 117.250 119.070 -0.192 0.000 2.518 57 H HA -0.099 4.422 4.556 -0.058 0.000 0.289 57 H C 1.877 177.228 175.328 0.039 0.000 1.051 57 H CA 1.376 57.459 56.048 0.059 0.000 1.280 57 H CB -0.864 28.999 29.762 0.168 0.000 1.380 57 H HN 0.431 nan 8.280 nan 0.000 0.566 58 c N 1.206 119.602 118.600 -0.340 0.000 2.432 58 c HA 0.140 4.676 4.570 -0.058 0.000 0.280 58 c C 1.534 175.590 174.090 -0.058 0.000 1.353 58 c CA 0.055 56.274 56.329 -0.183 0.000 1.766 58 c CB -0.765 41.633 42.510 -0.187 0.000 1.924 58 c HN 0.352 nan 8.230 nan 0.000 0.509 59 L N -0.640 120.549 121.223 -0.056 0.000 2.313 59 L HA 0.407 4.713 4.340 -0.058 0.000 0.268 59 L C 0.320 177.180 176.870 -0.017 0.000 1.010 59 L CA -0.042 54.781 54.840 -0.030 0.000 0.814 59 L CB 1.230 43.273 42.059 -0.026 0.000 1.304 59 L HN -0.101 nan 8.230 nan 0.000 0.441 60 T N -0.890 113.641 114.554 -0.039 0.000 2.934 60 T HA 0.143 4.458 4.350 -0.058 0.000 0.283 60 T C 0.844 175.520 174.700 -0.041 0.000 1.005 60 T CA -0.380 61.695 62.100 -0.042 0.000 1.041 60 T CB 1.253 70.097 68.868 -0.041 0.000 1.042 60 T HN 0.640 nan 8.240 nan 0.000 0.505 61 E N 2.033 122.203 120.200 -0.050 0.000 2.108 61 E HA -0.178 4.138 4.350 -0.058 0.000 0.203 61 E C 1.613 178.193 176.600 -0.033 0.000 1.022 61 E CA 2.106 58.478 56.400 -0.047 0.000 0.823 61 E CB -0.258 29.403 29.700 -0.065 0.000 0.744 61 E HN 0.655 nan 8.360 nan 0.000 0.456 62 N N 0.397 119.077 118.700 -0.033 0.000 2.521 62 N HA -0.040 4.665 4.740 -0.058 0.000 0.188 62 N C 0.317 175.813 175.510 -0.024 0.000 1.146 62 N CA 0.584 53.619 53.050 -0.026 0.000 0.893 62 N CB 0.296 38.767 38.487 -0.026 0.000 0.975 62 N HN 0.115 nan 8.380 nan 0.000 0.451 63 D N 0.077 120.460 120.400 -0.028 0.000 2.323 63 D HA 0.091 4.696 4.640 -0.058 0.000 0.209 63 D C 0.311 176.592 176.300 -0.031 0.000 0.973 63 D CA 0.593 54.573 54.000 -0.034 0.000 0.874 63 D CB 0.474 41.250 40.800 -0.040 0.000 0.930 63 D HN 0.266 nan 8.370 nan 0.000 0.521 64 L N -0.448 120.768 121.223 -0.013 0.000 2.283 64 L HA 0.579 4.884 4.340 -0.058 0.000 0.259 64 L C -0.553 176.342 176.870 0.042 0.000 1.027 64 L CA -1.030 53.815 54.840 0.008 0.000 0.828 64 L CB 1.956 44.022 42.059 0.011 0.000 1.380 64 L HN -0.327 nan 8.230 nan 0.000 0.425 65 L N 0.280 121.559 121.223 0.094 0.000 2.350 65 L HA 0.660 4.966 4.340 -0.058 0.000 0.260 65 L C -0.950 175.991 176.870 0.119 0.000 1.015 65 L CA -0.992 53.911 54.840 0.105 0.000 0.821 65 L CB 2.594 44.734 42.059 0.136 0.000 1.370 65 L HN 0.185 nan 8.230 nan 0.000 0.416 66 V N 1.729 121.696 119.914 0.088 0.000 2.394 66 V HA 0.455 4.540 4.120 -0.058 0.000 0.282 66 V C -0.295 175.837 176.094 0.064 0.000 1.031 66 V CA -0.470 61.884 62.300 0.091 0.000 0.881 66 V CB 1.494 33.369 31.823 0.086 0.000 0.982 66 V HN 0.620 nan 8.190 nan 0.000 0.451 67 R N 6.054 126.580 120.500 0.044 0.000 2.343 67 R HA 0.692 4.997 4.340 -0.058 0.000 0.320 67 R C -1.127 175.195 176.300 0.037 0.000 0.956 67 R CA -0.447 55.645 56.100 -0.014 0.000 0.836 67 R CB 1.669 31.879 30.300 -0.151 0.000 1.151 67 R HN 0.572 nan 8.270 nan 0.000 0.450 68 I N 0.648 121.252 120.570 0.058 0.000 2.569 68 I HA 0.414 4.549 4.170 -0.058 0.000 0.296 68 I C 0.924 177.094 176.117 0.089 0.000 1.028 68 I CA -0.574 60.789 61.300 0.104 0.000 1.082 68 I CB 2.163 40.238 38.000 0.125 0.000 1.264 68 I HN 0.895 nan 8.210 nan 0.000 0.429 69 G N 3.497 112.368 108.800 0.117 0.000 2.132 69 G HA2 -0.210 3.715 3.960 -0.058 0.000 0.234 69 G HA3 -0.210 3.715 3.960 -0.058 0.000 0.234 69 G C 0.100 175.044 174.900 0.073 0.000 0.989 69 G CA -0.368 44.795 45.100 0.107 0.000 0.676 69 G HN 0.580 nan 8.290 nan 0.000 0.522 70 K N -1.205 119.277 120.400 0.136 0.000 2.126 70 K HA 0.579 4.864 4.320 -0.058 0.000 0.257 70 K C 0.784 177.602 176.600 0.364 0.000 1.007 70 K CA -0.246 56.129 56.287 0.146 0.000 0.928 70 K CB 1.114 33.610 32.500 -0.007 0.000 1.013 70 K HN 0.331 nan 8.250 nan 0.000 0.473 71 H N -0.453 118.726 119.070 0.182 0.000 2.074 71 H HA 0.128 4.637 4.556 -0.079 0.000 0.198 71 H C 0.024 175.543 175.328 0.319 0.000 0.938 71 H CA 0.220 56.399 56.048 0.219 0.000 1.125 71 H CB 0.222 30.009 29.762 0.041 0.000 1.195 71 H HN 0.469 nan 8.280 nan 0.000 0.430 72 S N 1.055 116.809 115.700 0.090 0.000 2.549 72 S HA 0.035 4.470 4.470 -0.058 0.000 0.286 72 S C 1.493 176.020 174.600 -0.120 0.000 1.314 72 S CA 0.031 58.226 58.200 -0.008 0.000 1.062 72 S CB 0.522 63.708 63.200 -0.023 0.000 0.865 72 S HN 0.522 nan 8.310 nan 0.000 0.498 73 R N 2.065 122.487 120.500 -0.131 0.000 2.061 73 R HA -0.089 4.216 4.340 -0.058 0.000 0.230 73 R C 2.128 178.239 176.300 -0.314 0.000 1.140 73 R CA 2.275 58.132 56.100 -0.405 0.000 0.940 73 R CB -0.825 29.434 30.300 -0.069 0.000 0.839 73 R HN 0.859 nan 8.270 nan 0.000 0.429 74 T N -2.127 112.342 114.554 -0.142 0.000 3.044 74 T HA 0.221 4.536 4.350 -0.058 0.000 0.255 74 T C 1.197 175.848 174.700 -0.081 0.000 1.073 74 T CA 0.367 62.415 62.100 -0.086 0.000 1.125 74 T CB -0.350 68.504 68.868 -0.024 0.000 0.908 74 T HN 0.319 nan 8.240 nan 0.000 0.480 75 R N 0.567 121.019 120.500 -0.079 0.000 2.543 75 R HA 0.526 4.831 4.340 -0.058 0.000 0.277 75 R C -0.045 176.222 176.300 -0.054 0.000 1.074 75 R CA -0.484 55.586 56.100 -0.049 0.000 1.076 75 R CB -0.728 29.542 30.300 -0.050 0.000 0.993 75 R HN 0.586 nan 8.270 nan 0.000 0.459 76 Y N 0.916 121.141 120.300 -0.124 0.000 2.540 76 Y HA 0.688 5.213 4.550 -0.041 0.000 0.371 76 Y C 0.491 176.325 175.900 -0.111 0.000 1.337 76 Y CA -0.968 57.047 58.100 -0.141 0.000 1.590 76 Y CB 1.090 39.476 38.460 -0.122 0.000 1.676 76 Y HN 0.800 nan 8.280 nan 0.000 0.614 77 R N 1.206 121.279 120.500 -0.711 0.000 2.633 77 R HA 0.181 4.487 4.340 -0.058 0.000 0.256 77 R C -1.059 175.086 176.300 -0.257 0.000 1.131 77 R CA -0.236 55.591 56.100 -0.454 0.000 0.994 77 R CB 0.495 30.699 30.300 -0.160 0.000 1.261 77 R HN 0.854 nan 8.270 nan 0.000 0.446 78 N N 1.604 120.201 118.700 -0.173 0.000 2.909 78 N HA -0.209 4.496 4.740 -0.058 0.000 0.242 78 N C -0.027 175.416 175.510 -0.113 0.000 0.975 78 N CA 2.035 55.028 53.050 -0.095 0.000 0.921 78 N CB -0.968 37.479 38.487 -0.066 0.000 1.112 78 N HN 0.624 nan 8.380 nan 0.000 0.581 79 I N -0.441 120.009 120.570 -0.199 0.000 3.664 79 I HA 0.044 4.180 4.170 -0.058 0.000 0.251 79 I C 0.886 176.907 176.117 -0.159 0.000 1.134 79 I CA -0.283 60.874 61.300 -0.238 0.000 1.520 79 I CB -0.041 37.694 38.000 -0.441 0.000 1.638 79 I HN 0.099 nan 8.210 nan 0.000 0.431 80 E N 3.426 123.498 120.200 -0.214 0.000 2.408 80 E HA 0.213 4.529 4.350 -0.058 0.000 0.259 80 E C -0.784 175.785 176.600 -0.052 0.000 1.110 80 E CA -0.280 56.047 56.400 -0.121 0.000 0.929 80 E CB 0.677 30.277 29.700 -0.167 0.000 0.971 80 E HN -0.008 nan 8.360 nan 0.000 0.438 81 K N 2.081 122.488 120.400 0.011 0.000 2.324 81 K HA 0.454 4.739 4.320 -0.058 0.000 0.253 81 K C -0.623 176.005 176.600 0.047 0.000 0.932 81 K CA -0.667 55.647 56.287 0.045 0.000 0.799 81 K CB 1.802 34.341 32.500 0.064 0.000 1.154 81 K HN 0.551 nan 8.250 nan 0.000 0.425 82 I N 1.697 122.300 120.570 0.055 0.000 2.354 82 I HA 0.257 4.393 4.170 -0.058 0.000 0.292 82 I C -0.104 176.035 176.117 0.036 0.000 0.989 82 I CA -0.457 60.867 61.300 0.040 0.000 1.188 82 I CB 1.737 39.758 38.000 0.035 0.000 1.342 82 I HN 0.350 nan 8.210 nan 0.000 0.457 83 S N 6.569 122.292 115.700 0.037 0.000 2.566 83 S HA 0.646 5.081 4.470 -0.058 0.000 0.298 83 S C -0.402 174.212 174.600 0.023 0.000 1.083 83 S CA -0.846 57.370 58.200 0.028 0.000 0.978 83 S CB 2.180 65.398 63.200 0.029 0.000 1.073 83 S HN 0.459 nan 8.310 nan 0.000 0.491 84 M N 2.084 121.688 119.600 0.007 0.000 2.367 84 M HA 0.422 4.867 4.480 -0.058 0.000 0.339 84 M C -0.896 175.394 176.300 -0.017 0.000 1.177 84 M CA -0.490 54.810 55.300 -0.001 0.000 1.068 84 M CB 0.655 33.250 32.600 -0.008 0.000 1.602 84 M HN 0.405 nan 8.290 nan 0.000 0.457 85 L N 1.936 123.147 121.223 -0.020 0.000 2.319 85 L HA 0.127 4.433 4.340 -0.058 0.000 0.280 85 L C 1.285 178.117 176.870 -0.063 0.000 1.099 85 L CA 0.135 54.951 54.840 -0.040 0.000 0.828 85 L CB 0.696 42.737 42.059 -0.030 0.000 1.150 85 L HN 0.834 nan 8.230 nan 0.000 0.442 86 E N 2.640 122.785 120.200 -0.091 0.000 2.102 86 E HA -0.025 4.290 4.350 -0.058 0.000 0.190 86 E C 0.030 176.555 176.600 -0.125 0.000 0.971 86 E CA 0.641 56.983 56.400 -0.097 0.000 0.821 86 E CB 0.603 30.238 29.700 -0.108 0.000 0.777 86 E HN 0.404 nan 8.360 nan 0.000 0.460 87 K N 0.079 120.381 120.400 -0.164 0.000 2.569 87 K HA 0.368 4.653 4.320 -0.058 0.000 0.259 87 K C -1.851 174.563 176.600 -0.311 0.000 0.932 87 K CA -0.288 55.824 56.287 -0.293 0.000 0.833 87 K CB 1.312 33.571 32.500 -0.402 0.000 1.340 87 K HN 0.007 nan 8.250 nan 0.000 0.429 88 I N 4.442 124.802 120.570 -0.351 0.000 2.392 88 I HA 0.386 4.522 4.170 -0.058 0.000 0.295 88 I C -0.866 175.017 176.117 -0.389 0.000 0.985 88 I CA -0.799 60.380 61.300 -0.203 0.000 1.221 88 I CB 0.919 38.868 38.000 -0.085 0.000 1.366 88 I HN 0.537 nan 8.210 nan 0.000 0.467 89 Y N 6.367 126.749 120.300 0.136 0.000 2.326 89 Y HA 0.550 5.064 4.550 -0.058 0.000 0.329 89 Y C -0.187 175.924 175.900 0.353 0.000 0.973 89 Y CA -0.601 57.626 58.100 0.211 0.000 1.162 89 Y CB 1.209 39.789 38.460 0.200 0.000 1.147 89 Y HN 0.292 nan 8.280 nan 0.000 0.456 90 I N 2.450 123.251 120.570 0.385 0.000 2.460 90 I HA 0.223 4.358 4.170 -0.058 0.000 0.298 90 I C 0.027 176.233 176.117 0.149 0.000 0.989 90 I CA -1.053 60.388 61.300 0.234 0.000 1.173 90 I CB 1.258 39.338 38.000 0.134 0.000 1.338 90 I HN 0.635 nan 8.210 nan 0.000 0.456 91 H N 7.889 126.749 119.070 -0.351 0.000 3.125 91 H HA -0.006 4.515 4.556 -0.058 0.000 0.310 91 H C -1.460 173.762 175.328 -0.176 0.000 0.980 91 H CA -0.428 55.193 56.048 -0.713 0.000 1.422 91 H CB 0.858 30.148 29.762 -0.786 0.000 1.432 91 H HN 0.298 nan 8.280 nan 0.000 0.577 92 P HA -0.102 nan 4.420 nan 0.000 0.230 92 P C 0.222 177.562 177.300 0.068 0.000 1.158 92 P CA 1.102 64.195 63.100 -0.011 0.000 0.769 92 P CB 0.428 32.113 31.700 -0.025 0.000 0.807 93 R N -1.426 119.165 120.500 0.152 0.000 2.546 93 R HA 0.127 4.432 4.340 -0.058 0.000 0.320 93 R C 0.185 176.581 176.300 0.160 0.000 1.021 93 R CA -0.715 55.478 56.100 0.154 0.000 1.088 93 R CB -0.350 30.037 30.300 0.146 0.000 1.278 93 R HN 0.097 nan 8.270 nan 0.000 0.557 94 Y N 2.470 122.818 120.300 0.080 0.000 2.802 94 Y HA -0.076 4.440 4.550 -0.057 0.000 0.333 94 Y C 0.092 175.997 175.900 0.008 0.000 1.244 94 Y CA -0.429 57.696 58.100 0.040 0.000 1.558 94 Y CB 0.035 38.563 38.460 0.114 0.000 1.233 94 Y HN -0.089 nan 8.280 nan 0.000 0.547 95 N N 8.620 127.140 118.700 -0.301 0.000 3.083 95 N HA 0.026 4.732 4.740 -0.058 0.000 0.260 95 N C -0.292 174.855 175.510 -0.605 0.000 1.163 95 N CA -0.474 52.287 53.050 -0.482 0.000 1.060 95 N CB -0.255 38.066 38.487 -0.276 0.000 1.345 95 N HN 0.793 nan 8.380 nan 0.000 0.515 96 W N 3.034 123.807 121.300 -0.879 0.000 2.423 96 W HA 0.166 4.792 4.660 -0.057 0.000 0.447 96 W C 0.894 177.223 176.519 -0.316 0.000 0.711 96 W CA -0.611 56.356 57.345 -0.630 0.000 2.283 96 W CB -0.838 28.278 29.460 -0.573 0.000 0.914 96 W HN 0.477 nan 8.180 nan 0.000 0.641 97 E N 3.134 123.150 120.200 -0.305 0.000 2.351 97 E HA -0.374 3.942 4.350 -0.058 0.000 0.249 97 E C 1.170 177.593 176.600 -0.295 0.000 1.062 97 E CA 3.212 59.457 56.400 -0.259 0.000 1.066 97 E CB -0.281 29.272 29.700 -0.244 0.000 0.955 97 E HN 0.456 nan 8.360 nan 0.000 0.504 98 N N -0.813 117.701 118.700 -0.311 0.000 2.194 98 N HA 0.051 4.757 4.740 -0.058 0.000 0.231 98 N C 0.066 175.344 175.510 -0.385 0.000 1.247 98 N CA 0.103 52.892 53.050 -0.434 0.000 0.884 98 N CB 0.649 38.919 38.487 -0.363 0.000 1.146 98 N HN 0.264 nan 8.380 nan 0.000 0.516 99 L N 0.384 121.490 121.223 -0.195 0.000 4.089 99 L HA -0.200 4.105 4.340 -0.058 0.000 0.408 99 L C -0.537 176.416 176.870 0.138 0.000 1.184 99 L CA 0.262 55.138 54.840 0.059 0.000 0.947 99 L CB -2.294 39.813 42.059 0.080 0.000 2.066 99 L HN 0.351 nan 8.230 nan 0.000 0.851 100 D N 1.358 121.773 120.400 0.025 0.000 2.488 100 D HA 0.213 4.818 4.640 -0.058 0.000 0.238 100 D C 0.881 177.226 176.300 0.075 0.000 1.138 100 D CA 0.535 54.560 54.000 0.041 0.000 0.873 100 D CB 0.332 41.113 40.800 -0.033 0.000 1.183 100 D HN 0.282 nan 8.370 nan 0.000 0.458 101 R N 1.648 122.152 120.500 0.006 0.000 3.332 101 R HA -0.207 4.098 4.340 -0.058 0.000 0.263 101 R C -0.773 175.514 176.300 -0.022 0.000 1.053 101 R CA 0.427 56.434 56.100 -0.156 0.000 0.705 101 R CB -1.784 28.259 30.300 -0.427 0.000 1.166 101 R HN 0.428 nan 8.270 nan 0.000 0.427 102 D N 1.482 121.932 120.400 0.084 0.000 2.508 102 D HA 0.370 4.976 4.640 -0.058 0.000 0.224 102 D C -0.208 176.071 176.300 -0.034 0.000 1.171 102 D CA 0.098 54.141 54.000 0.071 0.000 1.006 102 D CB 0.136 41.088 40.800 0.253 0.000 1.073 102 D HN 0.406 nan 8.370 nan 0.000 0.513 103 I N 1.096 121.579 120.570 -0.144 0.000 2.775 103 I HA 0.664 4.799 4.170 -0.058 0.000 0.295 103 I C -1.906 174.198 176.117 -0.022 0.000 1.287 103 I CA -0.545 60.734 61.300 -0.035 0.000 1.029 103 I CB 1.732 39.746 38.000 0.023 0.000 1.282 103 I HN 0.275 nan 8.210 nan 0.000 0.426 104 A N 6.931 129.852 122.820 0.170 0.000 2.574 104 A HA 0.791 5.076 4.320 -0.058 0.000 0.297 104 A C -2.114 175.722 177.584 0.419 0.000 1.062 104 A CA -0.514 51.716 52.037 0.321 0.000 0.686 104 A CB 1.612 20.699 19.000 0.145 0.000 1.285 104 A HN 0.617 nan 8.150 nan 0.000 0.403 105 L N 1.356 122.899 121.223 0.534 0.000 2.331 105 L HA 0.701 5.006 4.340 -0.058 0.000 0.275 105 L C -0.275 176.899 176.870 0.507 0.000 1.022 105 L CA -0.292 54.837 54.840 0.481 0.000 0.812 105 L CB 1.851 44.134 42.059 0.374 0.000 1.257 105 L HN 0.744 nan 8.230 nan 0.000 0.435 106 M N 3.177 123.045 119.600 0.446 0.000 2.253 106 M HA 0.395 4.840 4.480 -0.058 0.000 0.314 106 M C -0.750 175.635 176.300 0.141 0.000 1.019 106 M CA -0.480 54.981 55.300 0.268 0.000 0.932 106 M CB 2.272 34.965 32.600 0.155 0.000 1.606 106 M HN 0.367 nan 8.290 nan 0.000 0.430 107 K N 3.989 124.319 120.400 -0.117 0.000 2.183 107 K HA 0.609 4.894 4.320 -0.058 0.000 0.274 107 K C -1.257 175.152 176.600 -0.319 0.000 1.009 107 K CA -0.465 55.457 56.287 -0.609 0.000 0.888 107 K CB 0.989 33.003 32.500 -0.809 0.000 1.078 107 K HN 0.711 nan 8.250 nan 0.000 0.459 108 L N 4.663 125.699 121.223 -0.311 0.000 2.375 108 L HA 0.219 4.525 4.340 -0.058 0.000 0.271 108 L C 1.480 178.264 176.870 -0.144 0.000 1.107 108 L CA -0.545 54.200 54.840 -0.158 0.000 0.806 108 L CB 1.025 43.024 42.059 -0.099 0.000 1.146 108 L HN 0.685 nan 8.230 nan 0.000 0.447 109 K N 1.254 121.602 120.400 -0.086 0.000 2.097 109 K HA -0.031 4.254 4.320 -0.058 0.000 0.205 109 K C 0.070 176.633 176.600 -0.062 0.000 1.050 109 K CA 1.324 57.569 56.287 -0.069 0.000 0.938 109 K CB 0.077 32.550 32.500 -0.045 0.000 0.718 109 K HN 0.524 nan 8.250 nan 0.000 0.442 110 K N 0.529 120.897 120.400 -0.054 0.000 2.395 110 K HA 0.314 4.600 4.320 -0.058 0.000 0.247 110 K C -2.728 173.843 176.600 -0.049 0.000 0.973 110 K CA -2.172 54.088 56.287 -0.045 0.000 0.828 110 K CB 1.858 34.341 32.500 -0.028 0.000 1.272 110 K HN -0.145 nan 8.250 nan 0.000 0.439 111 P HA 0.020 nan 4.420 nan 0.000 0.271 111 P C -0.463 176.813 177.300 -0.041 0.000 1.216 111 P CA -0.362 62.703 63.100 -0.058 0.000 0.776 111 P CB 0.969 32.620 31.700 -0.082 0.000 0.881 112 V N 2.556 122.465 119.914 -0.008 0.000 2.785 112 V HA 0.505 4.590 4.120 -0.058 0.000 0.300 112 V C 0.055 176.141 176.094 -0.012 0.000 1.062 112 V CA -0.594 61.728 62.300 0.038 0.000 1.029 112 V CB 1.011 32.910 31.823 0.126 0.000 1.024 112 V HN 0.762 nan 8.190 nan 0.000 0.477 113 A N 6.124 128.962 122.820 0.029 0.000 2.320 113 A HA 0.642 4.928 4.320 -0.058 0.000 0.287 113 A C -0.466 177.229 177.584 0.184 0.000 1.181 113 A CA -0.406 51.635 52.037 0.006 0.000 0.831 113 A CB -0.069 18.945 19.000 0.022 0.000 1.102 113 A HN 0.644 nan 8.150 nan 0.000 0.513 114 F N 1.841 121.823 119.950 0.054 0.000 2.459 114 F HA 0.475 4.965 4.527 -0.060 0.000 0.346 114 F C 1.325 177.171 175.800 0.076 0.000 1.128 114 F CA -0.026 58.020 58.000 0.077 0.000 1.268 114 F CB 0.926 39.978 39.000 0.087 0.000 1.161 114 F HN 0.765 nan 8.300 nan 0.000 0.583 115 S N 0.009 115.875 115.700 0.277 0.000 2.843 115 S HA 0.342 4.777 4.470 -0.058 0.000 0.301 115 S C 0.207 174.783 174.600 -0.041 0.000 1.206 115 S CA -0.708 57.564 58.200 0.120 0.000 0.875 115 S CB 1.207 64.499 63.200 0.152 0.000 1.248 115 S HN 0.337 nan 8.310 nan 0.000 0.555 116 D N -0.013 120.216 120.400 -0.284 0.000 2.218 116 D HA 0.043 4.648 4.640 -0.058 0.000 0.204 116 D C 0.706 176.611 176.300 -0.658 0.000 0.976 116 D CA 1.523 55.164 54.000 -0.598 0.000 0.853 116 D CB -0.261 39.947 40.800 -0.987 0.000 0.939 116 D HN 0.599 nan 8.370 nan 0.000 0.481 117 Y N -0.798 119.479 120.300 -0.038 0.000 2.481 117 Y HA 0.374 4.908 4.550 -0.026 0.000 0.247 117 Y C 0.596 176.467 175.900 -0.049 0.000 1.151 117 Y CA -0.237 57.823 58.100 -0.067 0.000 1.238 117 Y CB 0.873 39.305 38.460 -0.048 0.000 1.179 117 Y HN -0.204 nan 8.280 nan 0.000 0.524 118 I N 0.517 121.151 120.570 0.107 0.000 2.468 118 I HA 0.361 4.496 4.170 -0.058 0.000 0.284 118 I C -1.328 174.816 176.117 0.046 0.000 1.038 118 I CA -0.503 60.866 61.300 0.114 0.000 1.083 118 I CB 1.591 39.712 38.000 0.202 0.000 1.223 118 I HN 0.053 nan 8.210 nan 0.000 0.443 119 H N 7.058 126.006 119.070 -0.203 0.000 3.140 119 H HA 0.378 4.899 4.556 -0.059 0.000 0.336 119 H C -2.973 172.248 175.328 -0.178 0.000 1.142 119 H CA -0.780 55.011 56.048 -0.429 0.000 1.308 119 H CB 3.060 32.684 29.762 -0.231 0.000 1.970 119 H HN 0.215 nan 8.280 nan 0.000 0.521 120 P HA 0.151 nan 4.420 nan 0.000 0.277 120 P C -0.639 176.710 177.300 0.081 0.000 1.240 120 P CA -0.397 62.631 63.100 -0.120 0.000 0.798 120 P CB 1.845 33.417 31.700 -0.213 0.000 0.979 121 V N 2.226 122.117 119.914 -0.038 0.000 2.863 121 V HA 0.246 4.332 4.120 -0.058 0.000 0.307 121 V C -0.051 175.845 176.094 -0.330 0.000 1.061 121 V CA -0.396 61.592 62.300 -0.521 0.000 1.024 121 V CB 1.145 32.325 31.823 -1.072 0.000 1.049 121 V HN 0.697 nan 8.190 nan 0.000 0.471 122 C N 5.301 124.346 119.300 -0.425 0.000 2.459 122 C HA 0.515 4.940 4.460 -0.058 0.000 0.374 122 C C 0.145 175.067 174.990 -0.114 0.000 1.241 122 C CA -0.881 57.939 59.018 -0.330 0.000 2.352 122 C CB 0.082 27.387 27.740 -0.725 0.000 2.490 122 C HN 0.716 nan 8.230 nan 0.000 0.583 123 L N 4.096 125.358 121.223 0.065 0.000 2.322 123 L HA 0.436 4.741 4.340 -0.058 0.000 0.279 123 L C -1.936 175.160 176.870 0.376 0.000 1.036 123 L CA -1.396 53.567 54.840 0.206 0.000 0.807 123 L CB 1.249 43.396 42.059 0.147 0.000 1.226 123 L HN 0.453 nan 8.230 nan 0.000 0.433 124 P HA 0.117 nan 4.420 nan 0.000 0.275 124 P C -1.425 175.986 177.300 0.185 0.000 1.228 124 P CA -0.494 62.714 63.100 0.181 0.000 0.786 124 P CB 0.843 32.560 31.700 0.029 0.000 0.927 125 D N 0.465 120.866 120.400 0.001 0.000 2.354 125 D HA 0.145 4.750 4.640 -0.058 0.000 0.247 125 D C 1.478 177.537 176.300 -0.402 0.000 1.138 125 D CA -0.794 53.193 54.000 -0.023 0.000 0.958 125 D CB 0.841 41.623 40.800 -0.031 0.000 1.144 125 D HN 0.270 nan 8.370 nan 0.000 0.458 126 R N -0.065 120.162 120.500 -0.455 0.000 2.103 126 R HA -0.247 4.058 4.340 -0.058 0.000 0.242 126 R C 1.181 177.149 176.300 -0.554 0.000 1.142 126 R CA 1.671 57.243 56.100 -0.880 0.000 0.960 126 R CB -0.060 30.091 30.300 -0.250 0.000 0.858 126 R HN 0.543 nan 8.270 nan 0.000 0.439 127 E N -0.132 119.876 120.200 -0.320 0.000 2.107 127 E HA -0.014 4.302 4.350 -0.058 0.000 0.191 127 E C 0.260 176.692 176.600 -0.281 0.000 0.982 127 E CA 1.001 57.255 56.400 -0.243 0.000 0.809 127 E CB -0.049 29.557 29.700 -0.156 0.000 0.756 127 E HN 0.163 nan 8.360 nan 0.000 0.459 128 T N 1.625 115.973 114.554 -0.343 0.000 2.829 128 T HA 0.134 4.449 4.350 -0.058 0.000 0.293 128 T C 0.892 175.367 174.700 -0.375 0.000 0.970 128 T CA 0.521 62.379 62.100 -0.404 0.000 1.168 128 T CB 0.166 68.632 68.868 -0.671 0.000 0.911 128 T HN 0.210 nan 8.240 nan 0.000 0.535 129 L N 1.393 122.514 121.223 -0.169 0.000 2.208 129 L HA -0.136 4.169 4.340 -0.058 0.000 0.478 129 L C 0.511 177.232 176.870 -0.247 0.000 0.724 129 L CA 0.434 55.221 54.840 -0.088 0.000 2.975 129 L CB -1.026 40.984 42.059 -0.081 0.000 0.837 129 L HN 0.532 nan 8.230 nan 0.000 0.703 130 L N 2.951 123.974 121.223 -0.333 0.000 2.423 130 L HA 0.218 4.524 4.340 -0.058 0.000 0.249 130 L C 0.281 176.892 176.870 -0.431 0.000 1.276 130 L CA 0.468 55.056 54.840 -0.419 0.000 1.199 130 L CB 0.181 41.969 42.059 -0.451 0.000 1.407 130 L HN 0.205 nan 8.230 nan 0.000 0.410 131 Q N 1.477 120.940 119.800 -0.562 0.000 2.353 131 Q HA 0.552 4.857 4.340 -0.058 0.000 0.268 131 Q C -0.131 175.638 176.000 -0.386 0.000 1.045 131 Q CA -0.833 54.614 55.803 -0.593 0.000 0.811 131 Q CB 2.806 30.901 28.738 -1.072 0.000 1.305 131 Q HN 0.523 nan 8.270 nan 0.000 0.447 132 A N 1.002 123.678 122.820 -0.239 0.000 2.587 132 A HA 0.334 4.620 4.320 -0.058 0.000 0.235 132 A C 1.274 178.835 177.584 -0.038 0.000 1.044 132 A CA 1.304 53.262 52.037 -0.131 0.000 0.754 132 A CB -0.639 18.297 19.000 -0.107 0.000 0.968 132 A HN 1.096 nan 8.150 nan 0.000 0.509 133 G N 0.737 109.547 108.800 0.017 0.000 2.268 133 G HA2 -0.244 3.681 3.960 -0.058 0.000 0.240 133 G HA3 -0.244 3.681 3.960 -0.058 0.000 0.240 133 G C 0.142 175.158 174.900 0.193 0.000 1.010 133 G CA 0.460 45.616 45.100 0.093 0.000 0.618 133 G HN 0.841 nan 8.290 nan 0.000 0.516 134 Y N 1.813 122.073 120.300 -0.066 0.000 2.411 134 Y HA 0.540 5.055 4.550 -0.058 0.000 0.333 134 Y C 1.173 177.051 175.900 -0.036 0.000 1.186 134 Y CA -0.596 57.469 58.100 -0.059 0.000 1.381 134 Y CB 0.610 39.021 38.460 -0.080 0.000 1.273 134 Y HN 0.122 nan 8.280 nan 0.000 0.546 135 K N 1.560 122.006 120.400 0.077 0.000 2.130 135 K HA 0.629 4.915 4.320 -0.058 0.000 0.268 135 K C 0.324 176.913 176.600 -0.019 0.000 0.983 135 K CA -0.523 55.783 56.287 0.033 0.000 0.893 135 K CB 1.410 33.906 32.500 -0.007 0.000 1.066 135 K HN 0.875 nan 8.250 nan 0.000 0.450 136 G N 1.127 109.833 108.800 -0.158 0.000 2.932 136 G HA2 0.513 4.438 3.960 -0.058 0.000 0.283 136 G HA3 0.513 4.438 3.960 -0.058 0.000 0.283 136 G C -1.291 173.237 174.900 -0.621 0.000 1.336 136 G CA -0.592 44.087 45.100 -0.702 0.000 1.056 136 G HN 0.500 nan 8.290 nan 0.000 0.522 137 R N -0.946 119.175 120.500 -0.632 0.000 2.561 137 R HA 0.582 4.888 4.340 -0.058 0.000 0.297 137 R C -1.165 174.977 176.300 -0.264 0.000 0.969 137 R CA -0.595 55.332 56.100 -0.290 0.000 0.879 137 R CB 1.993 32.261 30.300 -0.053 0.000 1.178 137 R HN 0.623 nan 8.270 nan 0.000 0.445 138 V N 1.206 121.063 119.914 -0.095 0.000 2.769 138 V HA 0.804 4.890 4.120 -0.058 0.000 0.312 138 V C -0.854 175.249 176.094 0.014 0.000 1.061 138 V CA -0.271 62.052 62.300 0.037 0.000 0.931 138 V CB 2.077 34.032 31.823 0.220 0.000 1.010 138 V HN 0.949 nan 8.190 nan 0.000 0.433 139 T N 1.139 115.699 114.554 0.010 0.000 2.900 139 T HA 0.998 5.314 4.350 -0.058 0.000 0.295 139 T C -0.009 174.607 174.700 -0.141 0.000 1.044 139 T CA -0.225 61.813 62.100 -0.103 0.000 0.995 139 T CB 1.430 70.204 68.868 -0.157 0.000 1.072 139 T HN 2.083 nan 8.240 nan 0.000 0.473 140 G N -0.128 108.496 108.800 -0.293 0.000 2.328 140 G HA2 0.410 4.335 3.960 -0.058 0.000 0.295 140 G HA3 0.410 4.335 3.960 -0.058 0.000 0.295 140 G C -1.368 173.316 174.900 -0.361 0.000 1.413 140 G CA -0.866 44.052 45.100 -0.304 0.000 0.817 140 G HN 0.667 nan 8.290 nan 0.000 0.546 141 W N 1.132 122.456 121.300 0.040 0.000 2.926 141 W HA 0.409 5.036 4.660 -0.054 0.000 0.419 141 W C 0.954 177.497 176.519 0.039 0.000 0.993 141 W CA -0.156 57.204 57.345 0.025 0.000 2.025 141 W CB 0.893 30.367 29.460 0.024 0.000 1.152 141 W HN 0.798 nan 8.180 nan 0.000 0.659 142 G N 1.266 110.189 108.800 0.205 0.000 2.535 142 G HA2 0.070 3.995 3.960 -0.058 0.000 0.282 142 G HA3 0.070 3.995 3.960 -0.058 0.000 0.282 142 G C 0.237 175.207 174.900 0.116 0.000 1.350 142 G CA -0.547 44.648 45.100 0.158 0.000 1.039 142 G HN -0.124 nan 8.290 nan 0.000 0.509 143 N N -0.486 118.272 118.700 0.096 0.000 2.395 143 N HA 0.002 4.707 4.740 -0.058 0.000 0.246 143 N C 1.372 176.921 175.510 0.064 0.000 1.246 143 N CA -0.081 53.014 53.050 0.075 0.000 0.879 143 N CB 1.108 39.634 38.487 0.065 0.000 1.098 143 N HN 0.319 nan 8.380 nan 0.000 0.444 144 L N 0.383 121.639 121.223 0.054 0.000 2.492 144 L HA 0.052 4.357 4.340 -0.058 0.000 0.223 144 L C 0.489 177.383 176.870 0.040 0.000 1.132 144 L CA 0.865 55.732 54.840 0.044 0.000 0.850 144 L CB -0.244 41.838 42.059 0.039 0.000 0.966 144 L HN 0.501 nan 8.230 nan 0.000 0.454 145 K N -0.298 120.127 120.400 0.041 0.000 2.578 145 K HA 0.332 4.618 4.320 -0.058 0.000 0.287 145 K C -1.198 175.425 176.600 0.038 0.000 1.010 145 K CA -0.863 55.446 56.287 0.037 0.000 0.889 145 K CB 1.156 33.674 32.500 0.030 0.000 1.514 145 K HN -0.101 nan 8.250 nan 0.000 0.424 146 E N 1.608 121.829 120.200 0.035 0.000 2.070 146 E HA 0.141 4.456 4.350 -0.058 0.000 0.282 146 E C -0.296 176.322 176.600 0.030 0.000 1.104 146 E CA -0.558 55.863 56.400 0.035 0.000 0.876 146 E CB 0.114 29.834 29.700 0.034 0.000 1.055 146 E HN 0.653 nan 8.360 nan 0.000 0.401 152 P HA 0.132 nan 4.420 nan 0.000 0.277 152 P C 0.012 177.363 177.300 0.085 0.000 1.240 152 P CA -0.249 62.898 63.100 0.078 0.000 0.798 152 P CB 1.888 33.641 31.700 0.088 0.000 0.979 153 S N 1.004 116.734 115.700 0.050 0.000 2.395 153 S HA 0.033 4.468 4.470 -0.058 0.000 0.225 153 S C 0.883 175.501 174.600 0.030 0.000 1.027 153 S CA 0.871 59.092 58.200 0.035 0.000 0.965 153 S CB -0.415 62.796 63.200 0.019 0.000 0.812 153 S HN 0.465 nan 8.310 nan 0.000 0.482 154 V N -0.892 119.020 119.914 -0.004 0.000 3.102 154 V HA 0.672 4.758 4.120 -0.058 0.000 0.312 154 V C -0.286 175.751 176.094 -0.095 0.000 1.135 154 V CA -1.517 60.706 62.300 -0.128 0.000 1.022 154 V CB 1.112 32.626 31.823 -0.516 0.000 1.056 154 V HN 0.215 nan 8.190 nan 0.000 0.436 155 L N 2.670 123.761 121.223 -0.219 0.000 2.615 155 L HA 0.192 4.497 4.340 -0.058 0.000 0.284 155 L C 0.226 176.887 176.870 -0.348 0.000 1.237 155 L CA 1.368 55.849 54.840 -0.597 0.000 0.905 155 L CB -0.160 41.533 42.059 -0.610 0.000 1.149 155 L HN 0.844 nan 8.230 nan 0.000 0.499 156 Q N 4.125 123.724 119.800 -0.334 0.000 2.301 156 Q HA 0.709 5.014 4.340 -0.058 0.000 0.267 156 Q C -0.957 174.948 176.000 -0.160 0.000 1.035 156 Q CA -0.605 55.096 55.803 -0.170 0.000 0.856 156 Q CB 2.246 30.925 28.738 -0.097 0.000 1.337 156 Q HN 0.575 nan 8.270 nan 0.000 0.450 157 V N -1.649 118.211 119.914 -0.091 0.000 2.841 157 V HA 0.902 4.987 4.120 -0.058 0.000 0.310 157 V C -0.932 175.150 176.094 -0.020 0.000 1.090 157 V CA -0.813 61.444 62.300 -0.071 0.000 0.930 157 V CB 2.060 33.836 31.823 -0.080 0.000 1.014 157 V HN 0.470 nan 8.190 nan 0.000 0.425 158 V N 3.264 123.178 119.914 0.001 0.000 2.851 158 V HA 0.644 4.729 4.120 -0.058 0.000 0.307 158 V C -1.454 174.661 176.094 0.035 0.000 1.129 158 V CA -0.413 61.912 62.300 0.041 0.000 0.932 158 V CB 2.463 34.330 31.823 0.074 0.000 1.024 158 V HN 1.085 nan 8.190 nan 0.000 0.426 159 N N 5.465 124.202 118.700 0.062 0.000 2.421 159 N HA 0.709 5.414 4.740 -0.058 0.000 0.285 159 N C -1.322 174.228 175.510 0.067 0.000 1.027 159 N CA -0.359 52.713 53.050 0.036 0.000 0.918 159 N CB 1.807 40.327 38.487 0.055 0.000 1.152 159 N HN 0.414 nan 8.380 nan 0.000 0.485 160 L N 3.285 124.499 121.223 -0.015 0.000 2.431 160 L HA 0.563 4.868 4.340 -0.058 0.000 0.266 160 L C -2.365 174.459 176.870 -0.076 0.000 0.978 160 L CA -2.112 52.676 54.840 -0.086 0.000 0.822 160 L CB 2.387 44.487 42.059 0.069 0.000 1.310 160 L HN 0.369 nan 8.230 nan 0.000 0.409 161 P HA 0.311 nan 4.420 nan 0.000 0.284 161 P C -0.179 177.091 177.300 -0.050 0.000 1.253 161 P CA -0.392 62.640 63.100 -0.114 0.000 0.800 161 P CB 1.003 32.584 31.700 -0.198 0.000 0.961 162 I N 2.045 122.615 120.570 -0.000 0.000 2.710 162 I HA 0.036 4.171 4.170 -0.058 0.000 0.286 162 I C 0.650 176.691 176.117 -0.127 0.000 1.181 162 I CA 0.044 61.296 61.300 -0.080 0.000 1.430 162 I CB 0.392 38.297 38.000 -0.158 0.000 1.367 162 I HN 0.051 nan 8.210 nan 0.000 0.577 163 V N 5.669 125.470 119.914 -0.189 0.000 2.547 163 V HA 0.168 4.253 4.120 -0.058 0.000 0.299 163 V C -0.036 175.930 176.094 -0.214 0.000 1.040 163 V CA -0.868 61.272 62.300 -0.267 0.000 0.913 163 V CB 1.655 33.153 31.823 -0.542 0.000 0.992 163 V HN 0.651 nan 8.190 nan 0.000 0.449 164 E N 2.360 122.456 120.200 -0.173 0.000 2.529 164 E HA -0.027 4.288 4.350 -0.058 0.000 0.259 164 E C 1.113 177.649 176.600 -0.107 0.000 0.966 164 E CA 0.314 56.643 56.400 -0.119 0.000 0.937 164 E CB 0.226 29.873 29.700 -0.088 0.000 0.923 164 E HN 0.511 nan 8.360 nan 0.000 0.468 165 R N 4.519 124.985 120.500 -0.057 0.000 2.103 165 R HA -0.142 4.164 4.340 -0.058 0.000 0.242 165 R C -0.834 175.470 176.300 0.007 0.000 1.142 165 R CA 1.570 57.665 56.100 -0.009 0.000 0.960 165 R CB -0.819 29.494 30.300 0.021 0.000 0.858 165 R HN 0.465 nan 8.270 nan 0.000 0.439 166 P HA -0.131 nan 4.420 nan 0.000 0.216 166 P C 1.149 178.457 177.300 0.014 0.000 1.150 166 P CA 1.083 64.191 63.100 0.014 0.000 0.837 166 P CB 0.077 31.780 31.700 0.006 0.000 0.786 167 V N -0.865 119.030 119.914 -0.031 0.000 2.379 167 V HA -0.250 3.836 4.120 -0.058 0.000 0.245 167 V C 2.548 178.615 176.094 -0.045 0.000 1.044 167 V CA 1.760 64.030 62.300 -0.049 0.000 1.036 167 V CB -1.511 30.226 31.823 -0.143 0.000 0.664 167 V HN 0.200 nan 8.190 nan 0.000 0.453 168 c N 0.168 118.707 118.600 -0.102 0.000 2.367 168 c HA -0.240 4.295 4.570 -0.058 0.000 0.276 168 c C 2.806 177.052 174.090 0.260 0.000 1.195 168 c CA 1.497 57.843 56.329 0.027 0.000 1.756 168 c CB -1.029 41.480 42.510 -0.002 0.000 2.046 168 c HN 0.540 nan 8.230 nan 0.000 0.453 169 K N 0.303 120.812 120.400 0.182 0.000 2.057 169 K HA -0.140 4.145 4.320 -0.058 0.000 0.207 169 K C 1.310 178.002 176.600 0.153 0.000 1.049 169 K CA 1.625 58.016 56.287 0.173 0.000 0.931 169 K CB -0.280 32.288 32.500 0.113 0.000 0.714 169 K HN 0.463 nan 8.250 nan 0.000 0.440 170 D N -0.142 120.336 120.400 0.129 0.000 2.363 170 D HA -0.053 4.552 4.640 -0.058 0.000 0.226 170 D C 1.427 177.819 176.300 0.153 0.000 1.020 170 D CA 0.661 54.730 54.000 0.116 0.000 0.892 170 D CB 0.192 41.046 40.800 0.090 0.000 0.900 170 D HN 0.175 nan 8.370 nan 0.000 0.531 171 S N -1.667 114.165 115.700 0.222 0.000 2.575 171 S HA 0.093 4.528 4.470 -0.058 0.000 0.215 171 S C 0.847 175.587 174.600 0.233 0.000 0.966 171 S CA -0.222 58.136 58.200 0.262 0.000 0.911 171 S CB 0.597 64.058 63.200 0.433 0.000 0.780 171 S HN 0.046 nan 8.310 nan 0.000 0.514 172 T N 0.123 114.804 114.554 0.211 0.000 2.868 172 T HA 0.477 4.792 4.350 -0.058 0.000 0.306 172 T C -0.053 174.709 174.700 0.103 0.000 1.224 172 T CA -0.796 61.409 62.100 0.175 0.000 1.012 172 T CB 1.605 70.619 68.868 0.244 0.000 1.221 172 T HN 0.136 nan 8.240 nan 0.000 0.499 173 R N 1.385 121.919 120.500 0.056 0.000 2.276 173 R HA 0.325 4.630 4.340 -0.058 0.000 0.196 173 R C 0.538 176.817 176.300 -0.034 0.000 0.961 173 R CA 0.148 56.255 56.100 0.011 0.000 1.024 173 R CB -0.062 30.236 30.300 -0.004 0.000 0.940 173 R HN 0.525 nan 8.270 nan 0.000 0.480 174 I N 1.665 122.196 120.570 -0.066 0.000 2.696 174 I HA -0.014 4.121 4.170 -0.058 0.000 0.284 174 I C 0.850 176.900 176.117 -0.112 0.000 1.129 174 I CA -0.152 61.037 61.300 -0.185 0.000 1.410 174 I CB 0.466 38.196 38.000 -0.450 0.000 1.399 174 I HN -0.035 nan 8.210 nan 0.000 0.579 175 R N 6.292 126.711 120.500 -0.134 0.000 2.288 175 R HA 0.343 4.649 4.340 -0.058 0.000 0.330 175 R C -0.781 175.499 176.300 -0.032 0.000 1.069 175 R CA -0.235 55.825 56.100 -0.067 0.000 0.941 175 R CB 0.119 30.372 30.300 -0.079 0.000 0.998 175 R HN 0.518 nan 8.270 nan 0.000 0.452 176 I N 3.353 123.952 120.570 0.049 0.000 2.577 176 I HA 0.228 4.363 4.170 -0.058 0.000 0.300 176 I C 0.713 176.897 176.117 0.111 0.000 0.990 176 I CA -0.238 61.139 61.300 0.129 0.000 1.283 176 I CB 1.944 40.083 38.000 0.232 0.000 1.411 176 I HN 0.701 nan 8.210 nan 0.000 0.515 177 T N -1.142 113.493 114.554 0.135 0.000 2.910 177 T HA 0.316 4.631 4.350 -0.058 0.000 0.287 177 T C 0.270 175.040 174.700 0.116 0.000 1.050 177 T CA -0.754 61.401 62.100 0.091 0.000 1.011 177 T CB 1.510 70.410 68.868 0.053 0.000 1.195 177 T HN 0.415 nan 8.240 nan 0.000 0.540 178 D N 0.409 120.851 120.400 0.070 0.000 2.350 178 D HA -0.010 4.596 4.640 -0.058 0.000 0.216 178 D C 1.057 177.385 176.300 0.046 0.000 0.968 178 D CA 0.596 54.632 54.000 0.059 0.000 0.894 178 D CB -0.148 40.655 40.800 0.004 0.000 0.909 178 D HN 0.449 nan 8.370 nan 0.000 0.520 179 N N -0.075 118.662 118.700 0.062 0.000 2.370 179 N HA 0.078 4.784 4.740 -0.058 0.000 0.198 179 N C 0.076 175.715 175.510 0.214 0.000 1.156 179 N CA 0.255 53.354 53.050 0.081 0.000 0.839 179 N CB 0.408 38.904 38.487 0.014 0.000 0.989 179 N HN 0.291 nan 8.380 nan 0.000 0.468 180 M N -0.021 119.742 119.600 0.272 0.000 2.550 180 M HA 0.473 4.919 4.480 -0.058 0.000 0.292 180 M C -1.128 175.376 176.300 0.340 0.000 1.221 180 M CA -1.080 54.383 55.300 0.272 0.000 0.873 180 M CB 2.556 35.351 32.600 0.325 0.000 1.727 180 M HN -0.060 nan 8.290 nan 0.000 0.459 181 F N -0.029 119.991 119.950 0.116 0.000 2.629 181 F HA 0.932 5.424 4.527 -0.058 0.000 0.316 181 F C -0.994 174.671 175.800 -0.225 0.000 1.081 181 F CA -1.447 56.519 58.000 -0.057 0.000 0.954 181 F CB 0.968 39.863 39.000 -0.175 0.000 1.337 181 F HN 0.864 nan 8.300 nan 0.000 0.474 182 c N 1.766 120.233 118.600 -0.222 0.000 2.779 182 c HA 1.021 5.556 4.570 -0.058 0.000 0.314 182 c C -0.654 173.300 174.090 -0.227 0.000 1.231 182 c CA -0.068 55.906 56.329 -0.591 0.000 1.652 182 c CB 0.750 42.451 42.510 -1.348 0.000 2.198 182 c HN 1.563 nan 8.230 nan 0.000 0.483 183 A N 1.772 124.521 122.820 -0.118 0.000 2.488 183 A HA 0.731 5.016 4.320 -0.058 0.000 0.298 183 A C -1.537 176.125 177.584 0.131 0.000 1.044 183 A CA -0.439 51.593 52.037 -0.008 0.000 0.693 183 A CB 0.652 19.636 19.000 -0.026 0.000 1.272 183 A HN 0.906 nan 8.150 nan 0.000 0.402 184 Y N 1.307 121.729 120.300 0.204 0.000 2.336 184 Y HA 0.244 4.758 4.550 -0.059 0.000 0.331 184 Y C 1.508 177.537 175.900 0.215 0.000 1.211 184 Y CA 0.226 58.430 58.100 0.174 0.000 1.346 184 Y CB 1.117 39.635 38.460 0.096 0.000 1.271 184 Y HN 0.749 nan 8.280 nan 0.000 0.538 185 K N 1.628 122.255 120.400 0.377 0.000 2.432 185 K HA -0.014 4.272 4.320 -0.058 0.000 0.196 185 K C -0.083 176.624 176.600 0.178 0.000 1.038 185 K CA 0.214 56.676 56.287 0.293 0.000 0.986 185 K CB -0.061 32.583 32.500 0.239 0.000 0.782 185 K HN 0.575 nan 8.250 nan 0.000 0.485 186 K N 1.453 121.662 120.400 -0.317 0.000 4.127 186 K HA -0.273 4.012 4.320 -0.058 0.000 0.554 186 K C 0.033 176.379 176.600 -0.423 0.000 2.533 186 K CA 1.256 57.214 56.287 -0.548 0.000 1.971 186 K CB -0.319 31.484 32.500 -1.161 0.000 1.601 186 K HN 0.433 nan 8.250 nan 0.000 0.443 187 R N -0.360 120.026 120.500 -0.189 0.000 3.041 187 R HA 0.811 5.117 4.340 -0.058 0.000 0.254 187 R C -0.212 176.203 176.300 0.192 0.000 1.244 187 R CA -0.651 55.499 56.100 0.084 0.000 1.023 187 R CB 1.606 31.931 30.300 0.042 0.000 1.332 187 R HN 1.020 nan 8.270 nan 0.000 0.463 188 G N 0.050 108.958 108.800 0.181 0.000 2.335 188 G HA2 0.302 4.227 3.960 -0.058 0.000 0.592 188 G HA3 0.302 4.227 3.960 -0.058 0.000 0.592 188 G C -2.079 172.913 174.900 0.154 0.000 1.442 188 G CA -0.125 45.072 45.100 0.160 0.000 0.976 188 G HN 0.776 nan 8.290 nan 0.000 0.652 189 D N -0.980 119.496 120.400 0.126 0.000 2.742 189 D HA 0.715 5.320 4.640 -0.058 0.000 0.262 189 D C 0.292 176.664 176.300 0.120 0.000 1.240 189 D CA 0.646 54.722 54.000 0.127 0.000 0.752 189 D CB 1.441 42.292 40.800 0.084 0.000 1.290 189 D HN 1.292 nan 8.370 nan 0.000 0.420 190 A N 0.130 123.030 122.820 0.133 0.000 2.296 190 A HA 0.696 4.982 4.320 -0.058 0.000 0.264 190 A C 0.070 177.698 177.584 0.074 0.000 1.097 190 A CA -0.124 51.979 52.037 0.109 0.000 0.811 190 A CB 0.623 19.690 19.000 0.113 0.000 1.072 190 A HN 0.657 nan 8.150 nan 0.000 0.495 191 c N -1.067 117.580 118.600 0.078 0.000 3.316 191 c HA 0.529 5.065 4.570 -0.058 0.000 0.360 191 c C -0.042 174.102 174.090 0.090 0.000 1.560 191 c CA -0.532 55.842 56.329 0.074 0.000 1.229 191 c CB 0.980 43.532 42.510 0.069 0.000 1.823 191 c HN 1.035 nan 8.230 nan 0.000 0.440 192 E N 0.188 120.440 120.200 0.087 0.000 2.608 192 E HA 0.328 4.644 4.350 -0.058 0.000 0.259 192 E C 1.074 177.742 176.600 0.113 0.000 0.951 192 E CA 1.607 58.066 56.400 0.099 0.000 0.945 192 E CB 0.049 29.798 29.700 0.080 0.000 0.916 192 E HN 1.374 nan 8.360 nan 0.000 0.477 193 G N 4.415 113.295 108.800 0.134 0.000 2.217 193 G HA2 -0.250 3.675 3.960 -0.058 0.000 0.246 193 G HA3 -0.250 3.675 3.960 -0.058 0.000 0.246 193 G C 0.598 175.600 174.900 0.171 0.000 0.990 193 G CA 0.302 45.491 45.100 0.149 0.000 0.627 193 G HN 0.682 nan 8.290 nan 0.000 0.522 194 D N 0.982 121.473 120.400 0.153 0.000 2.348 194 D HA 0.176 4.781 4.640 -0.058 0.000 0.211 194 D C 1.380 177.773 176.300 0.156 0.000 0.998 194 D CA 0.723 54.811 54.000 0.146 0.000 0.873 194 D CB 0.040 40.912 40.800 0.120 0.000 0.925 194 D HN 0.373 nan 8.370 nan 0.000 0.524 195 S N -0.232 115.573 115.700 0.174 0.000 2.642 195 S HA 0.210 4.645 4.470 -0.058 0.000 0.308 195 S C 1.595 176.255 174.600 0.100 0.000 1.255 195 S CA 0.925 59.237 58.200 0.186 0.000 1.057 195 S CB 0.606 63.977 63.200 0.285 0.000 0.785 195 S HN 0.499 nan 8.310 nan 0.000 0.500 196 G N 2.269 111.117 108.800 0.080 0.000 2.225 196 G HA2 -0.197 3.729 3.960 -0.058 0.000 0.254 196 G HA3 -0.197 3.729 3.960 -0.058 0.000 0.254 196 G C 0.417 175.404 174.900 0.144 0.000 0.988 196 G CA -0.016 45.124 45.100 0.068 0.000 0.625 196 G HN 1.165 nan 8.290 nan 0.000 0.527 197 G N 0.811 109.712 108.800 0.169 0.000 2.606 197 G HA2 0.578 4.503 3.960 -0.058 0.000 0.252 197 G HA3 0.578 4.503 3.960 -0.058 0.000 0.252 197 G C -1.939 173.100 174.900 0.232 0.000 1.206 197 G CA -0.249 44.965 45.100 0.189 0.000 0.861 197 G HN 0.335 nan 8.290 nan 0.000 0.561 198 P HA 0.257 nan 4.420 nan 0.000 0.284 198 P C -1.270 176.204 177.300 0.289 0.000 1.253 198 P CA -0.537 62.716 63.100 0.256 0.000 0.800 198 P CB 1.376 33.209 31.700 0.221 0.000 0.961 199 F N 4.949 124.993 119.950 0.157 0.000 2.361 199 F HA 0.368 4.861 4.527 -0.057 0.000 0.364 199 F C -0.371 175.495 175.800 0.111 0.000 1.120 199 F CA -0.547 57.499 58.000 0.078 0.000 1.102 199 F CB 0.599 39.552 39.000 -0.078 0.000 1.183 199 F HN 0.151 nan 8.300 nan 0.000 0.476 200 V N 4.698 124.558 119.914 -0.090 0.000 2.815 200 V HA 0.704 4.789 4.120 -0.058 0.000 0.314 200 V C -0.645 175.487 176.094 0.064 0.000 1.064 200 V CA -0.953 61.397 62.300 0.082 0.000 0.952 200 V CB 2.002 33.939 31.823 0.190 0.000 1.020 200 V HN 0.812 nan 8.190 nan 0.000 0.439 201 M N 2.839 122.547 119.600 0.179 0.000 2.518 201 M HA 0.542 4.988 4.480 -0.058 0.000 0.300 201 M C -0.791 175.455 176.300 -0.090 0.000 1.175 201 M CA -0.589 54.745 55.300 0.057 0.000 0.890 201 M CB 2.671 35.288 32.600 0.028 0.000 1.710 201 M HN 0.783 nan 8.290 nan 0.000 0.453 202 K N 1.329 121.419 120.400 -0.516 0.000 2.253 202 K HA 0.344 4.629 4.320 -0.058 0.000 0.277 202 K C 0.251 176.615 176.600 -0.394 0.000 1.053 202 K CA -0.156 55.606 56.287 -0.874 0.000 0.892 202 K CB 1.441 32.997 32.500 -1.574 0.000 1.102 202 K HN 0.760 nan 8.250 nan 0.000 0.469 203 S N 3.868 119.458 115.700 -0.183 0.000 2.154 203 S HA -0.173 4.263 4.470 -0.058 0.000 0.154 203 S C 0.853 175.368 174.600 -0.141 0.000 1.392 203 S CA 1.284 59.424 58.200 -0.101 0.000 2.418 203 S CB -0.437 62.775 63.200 0.020 0.000 0.325 203 S HN 1.034 nan 8.310 nan 0.000 0.348 204 N N 0.528 119.220 118.700 -0.013 0.000 2.231 204 N HA -0.385 4.320 4.740 -0.058 0.000 0.232 204 N C -0.289 175.215 175.510 -0.010 0.000 1.357 204 N CA 1.239 54.292 53.050 0.005 0.000 0.795 204 N CB -1.946 36.568 38.487 0.046 0.000 1.266 204 N HN 0.737 nan 8.380 nan 0.000 0.616 205 N N -1.365 117.303 118.700 -0.053 0.000 2.721 205 N HA -0.209 4.497 4.740 -0.058 0.000 0.249 205 N C -0.943 174.495 175.510 -0.120 0.000 1.072 205 N CA 1.077 54.062 53.050 -0.109 0.000 0.710 205 N CB -0.683 37.762 38.487 -0.069 0.000 0.993 205 N HN 0.556 nan 8.380 nan 0.000 0.547 206 R N -0.395 120.045 120.500 -0.100 0.000 2.532 206 R HA 0.379 4.685 4.340 -0.058 0.000 0.295 206 R C -0.633 175.532 176.300 -0.225 0.000 0.968 206 R CA -0.650 55.380 56.100 -0.117 0.000 0.916 206 R CB 0.873 31.081 30.300 -0.153 0.000 1.124 206 R HN 0.137 nan 8.270 nan 0.000 0.463 207 W N 2.091 123.277 121.300 -0.190 0.000 2.287 207 W HA 0.233 4.862 4.660 -0.051 0.000 0.313 207 W C -0.382 175.810 176.519 -0.544 0.000 1.267 207 W CA 0.107 57.298 57.345 -0.257 0.000 1.201 207 W CB 0.419 29.714 29.460 -0.275 0.000 1.196 207 W HN 0.404 nan 8.180 nan 0.000 0.536 208 Y N 1.406 121.697 120.300 -0.015 0.000 2.393 208 Y HA 0.201 4.717 4.550 -0.057 0.000 0.341 208 Y C 0.196 176.076 175.900 -0.033 0.000 0.988 208 Y CA -1.303 56.763 58.100 -0.057 0.000 1.078 208 Y CB 1.776 40.215 38.460 -0.036 0.000 1.203 208 Y HN 0.310 nan 8.280 nan 0.000 0.453 209 Q N 3.755 123.604 119.800 0.082 0.000 2.361 209 Q HA 0.187 4.492 4.340 -0.058 0.000 0.250 209 Q C 0.072 176.209 176.000 0.228 0.000 1.023 209 Q CA -0.368 55.503 55.803 0.113 0.000 0.915 209 Q CB 0.588 29.355 28.738 0.049 0.000 1.238 209 Q HN 0.760 nan 8.270 nan 0.000 0.451 210 M N 1.899 121.674 119.600 0.292 0.000 2.476 210 M HA 0.264 4.709 4.480 -0.058 0.000 0.262 210 M C 0.717 177.248 176.300 0.386 0.000 1.111 210 M CA 0.467 55.925 55.300 0.262 0.000 1.127 210 M CB 0.091 32.779 32.600 0.147 0.000 1.376 210 M HN 0.552 nan 8.290 nan 0.000 0.465 211 G N 0.407 109.491 108.800 0.474 0.000 2.695 211 G HA2 0.723 4.648 3.960 -0.058 0.000 0.290 211 G HA3 0.723 4.648 3.960 -0.058 0.000 0.290 211 G C -1.458 173.653 174.900 0.352 0.000 1.410 211 G CA -0.648 44.699 45.100 0.412 0.000 0.844 211 G HN 0.131 nan 8.290 nan 0.000 0.478 212 I N 0.645 121.386 120.570 0.284 0.000 2.433 212 I HA 0.274 4.410 4.170 -0.058 0.000 0.292 212 I C 0.086 176.354 176.117 0.251 0.000 1.001 212 I CA -1.114 60.344 61.300 0.265 0.000 1.119 212 I CB 2.268 40.383 38.000 0.191 0.000 1.289 212 I HN 0.115 nan 8.210 nan 0.000 0.438 213 V N 5.109 125.176 119.914 0.254 0.000 2.475 213 V HA -0.055 4.030 4.120 -0.058 0.000 0.292 213 V C 0.867 176.992 176.094 0.052 0.000 1.003 213 V CA 0.816 63.142 62.300 0.044 0.000 1.120 213 V CB 0.639 32.540 31.823 0.131 0.000 0.937 213 V HN 0.988 nan 8.190 nan 0.000 0.476 214 S N 5.176 120.818 115.700 -0.096 0.000 3.142 214 S HA 0.348 4.784 4.470 -0.058 0.000 0.223 214 S C -0.068 174.630 174.600 0.163 0.000 0.939 214 S CA -0.069 58.228 58.200 0.161 0.000 0.826 214 S CB 0.554 63.846 63.200 0.153 0.000 0.823 214 S HN 0.871 nan 8.310 nan 0.000 0.612 215 W N 0.152 121.390 121.300 -0.102 0.000 3.074 215 W HA 0.662 5.287 4.660 -0.058 0.000 0.332 215 W C -0.731 175.783 176.519 -0.010 0.000 1.253 215 W CA -0.719 56.565 57.345 -0.102 0.000 1.180 215 W CB 0.489 29.864 29.460 -0.141 0.000 1.445 215 W HN 0.537 nan 8.180 nan 0.000 0.573 216 G N 0.719 109.683 108.800 0.272 0.000 2.667 216 G HA2 0.446 4.371 3.960 -0.058 0.000 0.294 216 G HA3 0.446 4.371 3.960 -0.058 0.000 0.294 216 G C -1.856 173.192 174.900 0.247 0.000 1.467 216 G CA -0.845 44.370 45.100 0.192 0.000 0.852 216 G HN 0.502 nan 8.290 nan 0.000 0.521 220 c N 0.554 119.177 118.600 0.038 0.000 3.206 220 c HA 0.798 5.334 4.570 -0.058 0.000 0.206 220 c C 0.237 174.343 174.090 0.027 0.000 1.836 220 c CA -0.590 55.762 56.329 0.037 0.000 1.382 220 c CB -1.516 41.020 42.510 0.045 0.000 2.405 220 c HN 0.616 nan 8.230 nan 0.000 0.516 221 R N 0.396 120.881 120.500 -0.024 0.000 3.329 221 R HA 0.125 4.431 4.340 -0.058 0.000 0.251 221 R C -2.031 174.225 176.300 -0.074 0.000 1.023 221 R CA -0.651 55.430 56.100 -0.032 0.000 1.009 221 R CB 0.666 30.954 30.300 -0.019 0.000 1.250 221 R HN 0.242 nan 8.270 nan 0.000 0.518 222 D N 0.832 121.202 120.400 -0.050 0.000 2.488 222 D HA 0.152 4.757 4.640 -0.058 0.000 0.238 222 D C 1.408 177.652 176.300 -0.093 0.000 1.138 222 D CA 2.195 56.157 54.000 -0.063 0.000 0.873 222 D CB 0.922 41.710 40.800 -0.021 0.000 1.183 222 D HN 0.795 nan 8.370 nan 0.000 0.458 223 G N 1.622 110.329 108.800 -0.156 0.000 2.179 223 G HA2 -0.257 3.668 3.960 -0.058 0.000 0.260 223 G HA3 -0.257 3.668 3.960 -0.058 0.000 0.260 223 G C 0.367 175.123 174.900 -0.241 0.000 0.977 223 G CA 0.274 45.298 45.100 -0.127 0.000 0.641 223 G HN 0.446 nan 8.290 nan 0.000 0.533 224 K N -0.616 119.545 120.400 -0.397 0.000 2.221 224 K HA 0.753 5.039 4.320 -0.058 0.000 0.243 224 K C -0.908 175.245 176.600 -0.744 0.000 0.968 224 K CA -0.640 55.454 56.287 -0.321 0.000 0.846 224 K CB 1.708 34.163 32.500 -0.076 0.000 1.141 224 K HN 0.207 nan 8.250 nan 0.000 0.434 225 Y N -1.429 118.884 120.300 0.021 0.000 2.553 225 Y HA 0.398 4.913 4.550 -0.058 0.000 0.347 225 Y C 0.711 176.493 175.900 -0.197 0.000 1.019 225 Y CA -1.100 56.929 58.100 -0.119 0.000 1.032 225 Y CB 2.080 40.369 38.460 -0.285 0.000 1.284 225 Y HN 0.711 nan 8.280 nan 0.000 0.466 226 G N 1.068 109.827 108.800 -0.068 0.000 2.444 226 G HA2 0.485 4.410 3.960 -0.058 0.000 0.268 226 G HA3 0.485 4.410 3.960 -0.058 0.000 0.268 226 G C -1.518 173.001 174.900 -0.635 0.000 1.203 226 G CA -0.161 44.784 45.100 -0.257 0.000 0.835 226 G HN 0.337 nan 8.290 nan 0.000 0.543 227 F N 0.007 119.405 119.950 -0.919 0.000 2.480 227 F HA 0.545 5.037 4.527 -0.058 0.000 0.329 227 F C -0.554 174.574 175.800 -1.120 0.000 1.091 227 F CA -0.465 56.925 58.000 -1.015 0.000 0.972 227 F CB 2.234 40.228 39.000 -1.676 0.000 1.150 227 F HN 0.323 nan 8.300 nan 0.000 0.467 228 Y N 0.248 120.188 120.300 -0.600 0.000 2.391 228 Y HA 0.371 4.886 4.550 -0.059 0.000 0.341 228 Y C 0.173 175.788 175.900 -0.475 0.000 0.965 228 Y CA -1.282 56.414 58.100 -0.673 0.000 1.067 228 Y CB 1.858 39.481 38.460 -1.394 0.000 1.199 228 Y HN 0.437 nan 8.280 nan 0.000 0.450 229 T N 3.067 117.601 114.554 -0.032 0.000 2.902 229 T HA -0.070 4.245 4.350 -0.058 0.000 0.301 229 T C -0.193 174.626 174.700 0.198 0.000 1.012 229 T CA 0.105 62.265 62.100 0.101 0.000 1.151 229 T CB -0.187 68.761 68.868 0.134 0.000 0.946 229 T HN 0.448 nan 8.240 nan 0.000 0.542 230 H N 4.359 123.539 119.070 0.183 0.000 3.067 230 H HA 0.202 4.724 4.556 -0.058 0.000 0.265 230 H C 0.931 176.404 175.328 0.241 0.000 1.234 230 H CA -0.709 55.537 56.048 0.330 0.000 1.452 230 H CB -0.029 29.923 29.762 0.317 0.000 1.527 230 H HN 0.382 nan 8.280 nan 0.000 0.486 231 V N 5.944 126.125 119.914 0.444 0.000 2.343 231 V HA -0.270 3.815 4.120 -0.058 0.000 0.247 231 V C 2.201 178.496 176.094 0.334 0.000 1.051 231 V CA 1.827 64.329 62.300 0.337 0.000 1.036 231 V CB -0.902 31.099 31.823 0.296 0.000 0.654 231 V HN 0.623 nan 8.190 nan 0.000 0.451 232 F N 1.224 121.383 119.950 0.348 0.000 2.216 232 F HA -0.137 4.355 4.527 -0.058 0.000 0.300 232 F C 2.508 178.405 175.800 0.162 0.000 1.085 232 F CA 1.527 59.670 58.000 0.239 0.000 1.326 232 F CB -0.254 38.881 39.000 0.225 0.000 1.027 232 F HN -0.036 nan 8.300 nan 0.000 0.497 233 R N 0.249 120.722 120.500 -0.045 0.000 2.189 233 R HA -0.008 4.297 4.340 -0.058 0.000 0.223 233 R C 1.495 177.680 176.300 -0.192 0.000 1.092 233 R CA 1.011 56.941 56.100 -0.282 0.000 0.989 233 R CB -0.449 29.637 30.300 -0.357 0.000 0.876 233 R HN 0.384 nan 8.270 nan 0.000 0.457 234 L N -0.146 121.040 121.223 -0.062 0.000 2.857 234 L HA 0.186 4.491 4.340 -0.058 0.000 0.249 234 L C 1.788 178.737 176.870 0.131 0.000 1.172 234 L CA -0.149 54.726 54.840 0.058 0.000 0.980 234 L CB 0.237 42.344 42.059 0.080 0.000 1.299 234 L HN -0.132 nan 8.230 nan 0.000 0.535 235 K N 0.973 121.338 120.400 -0.059 0.000 2.147 235 K HA -0.132 4.153 4.320 -0.058 0.000 0.205 235 K C 2.064 178.655 176.600 -0.015 0.000 1.049 235 K CA 1.309 57.574 56.287 -0.037 0.000 0.936 235 K CB 0.166 32.572 32.500 -0.156 0.000 0.722 235 K HN 0.072 nan 8.250 nan 0.000 0.446 236 K N -0.732 119.653 120.400 -0.025 0.000 2.057 236 K HA -0.187 4.098 4.320 -0.058 0.000 0.207 236 K C 1.928 178.563 176.600 0.058 0.000 1.049 236 K CA 1.658 57.946 56.287 0.001 0.000 0.931 236 K CB -0.382 32.119 32.500 0.000 0.000 0.714 236 K HN 0.340 nan 8.250 nan 0.000 0.440 237 W N 2.010 123.303 121.300 -0.012 0.000 2.355 237 W HA -0.160 4.464 4.660 -0.059 0.000 0.309 237 W C 1.673 178.164 176.519 -0.046 0.000 1.206 237 W CA 1.337 58.680 57.345 -0.003 0.000 1.284 237 W CB -0.363 29.166 29.460 0.116 0.000 1.145 237 W HN -0.066 nan 8.180 nan 0.000 0.502 238 I N 0.387 120.901 120.570 -0.093 0.000 2.208 238 I HA -0.346 3.790 4.170 -0.058 0.000 0.245 238 I C 2.439 178.260 176.117 -0.493 0.000 1.097 238 I CA 1.788 62.841 61.300 -0.412 0.000 1.363 238 I CB -0.690 37.256 38.000 -0.090 0.000 1.051 238 I HN 0.088 nan 8.210 nan 0.000 0.413 239 Q N 1.146 120.769 119.800 -0.294 0.000 2.123 239 Q HA -0.174 4.131 4.340 -0.058 0.000 0.199 239 Q C 2.135 177.951 176.000 -0.307 0.000 0.966 239 Q CA 1.495 57.138 55.803 -0.267 0.000 0.845 239 Q CB -0.193 28.459 28.738 -0.144 0.000 0.907 239 Q HN 0.256 nan 8.270 nan 0.000 0.439 240 K N -0.431 119.793 120.400 -0.293 0.000 2.020 240 K HA -0.151 4.134 4.320 -0.058 0.000 0.212 240 K C 1.820 178.193 176.600 -0.378 0.000 1.050 240 K CA 1.764 57.885 56.287 -0.277 0.000 0.929 240 K CB -0.273 32.107 32.500 -0.199 0.000 0.714 240 K HN 0.165 nan 8.250 nan 0.000 0.443 241 V N 1.735 121.294 119.914 -0.591 0.000 2.255 241 V HA -0.274 3.811 4.120 -0.058 0.000 0.247 241 V C 2.440 178.223 176.094 -0.518 0.000 1.051 241 V CA 1.981 63.929 62.300 -0.586 0.000 1.018 241 V CB -0.333 30.848 31.823 -1.069 0.000 0.641 241 V HN 0.322 nan 8.190 nan 0.000 0.445 242 I N -0.012 120.113 120.570 -0.742 0.000 2.315 242 I HA -0.199 3.936 4.170 -0.058 0.000 0.248 242 I C 2.087 178.026 176.117 -0.296 0.000 1.117 242 I CA 1.407 62.275 61.300 -0.720 0.000 1.404 242 I CB -0.408 37.066 38.000 -0.876 0.000 1.071 242 I HN 0.299 nan 8.210 nan 0.000 0.419 243 D N 0.052 120.284 120.400 -0.280 0.000 2.264 243 D HA -0.181 4.424 4.640 -0.058 0.000 0.208 243 D C 2.036 178.218 176.300 -0.195 0.000 0.966 243 D CA 0.887 54.776 54.000 -0.184 0.000 0.864 243 D CB -0.013 40.688 40.800 -0.166 0.000 0.933 243 D HN 0.421 nan 8.370 nan 0.000 0.499 244 Q N -1.202 118.419 119.800 -0.298 0.000 2.324 244 Q HA 0.046 4.351 4.340 -0.058 0.000 0.207 244 Q C 0.510 176.141 176.000 -0.616 0.000 0.928 244 Q CA 0.433 55.921 55.803 -0.525 0.000 0.890 244 Q CB 0.366 28.641 28.738 -0.772 0.000 1.001 244 Q HN 0.216 nan 8.270 nan 0.000 0.517 245 F N 0.097 120.040 119.950 -0.012 0.000 2.735 245 F HA 0.362 4.855 4.527 -0.057 0.000 0.304 245 F C 0.878 176.846 175.800 0.279 0.000 1.119 245 F CA 0.021 58.112 58.000 0.151 0.000 1.280 245 F CB 0.806 39.936 39.000 0.216 0.000 0.994 245 F HN 0.098 nan 8.300 nan 0.000 0.520 246 G N 0.000 108.970 108.800 0.283 0.000 5.446 246 G HA2 0.000 3.925 3.960 -0.058 0.000 0.244 246 G HA3 0.000 3.925 3.960 -0.058 0.000 0.244 246 G CA 0.000 45.266 45.100 0.277 0.000 0.502 246 G HN 0.000 nan 8.290 nan 0.000 0.925