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 3gis_1_D DATA FIRST_RESID 16 DATA SEQUENCE IVEGSDAEIG MSPWQVMLFR SPQELLcGAS LISDRWVLTA AHcLTENDLL DATA SEQUENCE VRIGKHSRTR YRNIEKISML EKIYIHPRYN WENLDRDIAL MKLKKPVAFS DATA SEQUENCE DYIHPVCLPD RETLLQAGYK GRVTGWGNLK ETXKGQPSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAYK KRGDAcEGDA 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 0.000 176.147 176.117 0.051 0.000 1.063 16 I CA 0.000 61.330 61.300 0.049 0.000 1.566 16 I CB 0.000 38.011 38.000 0.018 0.000 1.214 17 V N 6.018 125.968 119.914 0.061 0.000 2.481 17 V HA 0.467 4.586 4.120 -0.001 0.000 0.286 17 V C 0.858 176.990 176.094 0.063 0.000 1.042 17 V CA -0.224 62.111 62.300 0.058 0.000 0.928 17 V CB 1.384 33.242 31.823 0.058 0.000 0.986 17 V HN 0.840 nan 8.190 nan 0.000 0.462 18 E N 1.742 121.973 120.200 0.053 0.000 2.637 18 E HA -0.176 4.173 4.350 -0.001 0.000 0.265 18 E C 0.454 177.089 176.600 0.058 0.000 1.073 18 E CA 1.026 57.458 56.400 0.054 0.000 0.778 18 E CB -1.172 28.569 29.700 0.067 0.000 1.362 18 E HN 0.993 nan 8.360 nan 0.000 0.413 19 G N -0.379 108.448 108.800 0.045 0.000 2.857 19 G HA2 0.733 4.692 3.960 -0.001 0.000 0.217 19 G HA3 0.733 4.692 3.960 -0.001 0.000 0.217 19 G C -0.095 174.818 174.900 0.022 0.000 1.357 19 G CA 0.352 45.474 45.100 0.036 0.000 1.033 19 G HN 0.381 nan 8.290 nan 0.000 0.571 20 S N -1.243 114.462 115.700 0.008 0.000 2.651 20 S HA 0.488 4.957 4.470 -0.001 0.000 0.279 20 S C -1.650 172.942 174.600 -0.014 0.000 1.148 20 S CA -0.880 57.323 58.200 0.005 0.000 0.837 20 S CB 2.041 65.248 63.200 0.013 0.000 1.138 20 S HN 0.383 nan 8.310 nan 0.000 0.478 21 D N 1.705 122.104 120.400 -0.003 0.000 2.425 21 D HA 0.482 5.121 4.640 -0.001 0.000 0.247 21 D C 0.605 176.906 176.300 0.002 0.000 1.147 21 D CA 0.349 54.346 54.000 -0.005 0.000 0.879 21 D CB 1.048 41.871 40.800 0.038 0.000 1.179 21 D HN 0.830 nan 8.370 nan 0.000 0.456 22 A N 3.132 125.933 122.820 -0.031 0.000 2.366 22 A HA 0.188 4.507 4.320 -0.001 0.000 0.249 22 A C 0.578 178.230 177.584 0.113 0.000 1.084 22 A CA -0.341 51.687 52.037 -0.015 0.000 0.794 22 A CB 0.441 19.378 19.000 -0.105 0.000 1.034 22 A HN 0.537 nan 8.150 nan 0.000 0.491 23 E N 0.246 120.472 120.200 0.043 0.000 2.314 23 E HA 0.293 4.642 4.350 -0.001 0.000 0.262 23 E C -0.354 176.255 176.600 0.015 0.000 1.093 23 E CA -0.778 55.637 56.400 0.025 0.000 0.908 23 E CB 0.634 30.321 29.700 -0.022 0.000 1.091 23 E HN 0.457 nan 8.360 nan 0.000 0.425 24 I N 1.689 122.207 120.570 -0.088 0.000 2.683 24 I HA -0.036 4.133 4.170 -0.001 0.000 0.286 24 I C 1.497 177.602 176.117 -0.020 0.000 1.175 24 I CA 1.071 62.314 61.300 -0.095 0.000 1.429 24 I CB -0.387 37.559 38.000 -0.091 0.000 1.371 24 I HN 0.933 nan 8.210 nan 0.000 0.569 25 G N 5.505 114.326 108.800 0.035 0.000 2.166 25 G HA2 -0.365 3.594 3.960 -0.001 0.000 0.260 25 G HA3 -0.365 3.594 3.960 -0.001 0.000 0.260 25 G C 1.053 175.799 174.900 -0.256 0.000 0.986 25 G CA 0.721 45.762 45.100 -0.098 0.000 0.683 25 G HN 0.648 nan 8.290 nan 0.000 0.527 26 M N 0.091 119.556 119.600 -0.226 0.000 2.213 26 M HA 0.089 4.568 4.480 -0.001 0.000 0.263 26 M C 0.725 176.676 176.300 -0.581 0.000 1.062 26 M CA 1.996 57.104 55.300 -0.320 0.000 1.105 26 M CB 0.152 32.629 32.600 -0.206 0.000 1.385 26 M HN 0.195 nan 8.290 nan 0.000 0.417 27 S N 0.482 115.800 115.700 -0.637 0.000 2.112 27 S HA 0.302 4.771 4.470 -0.001 0.000 0.151 27 S C -2.191 171.769 174.600 -1.066 0.000 1.723 27 S CA -1.047 56.517 58.200 -1.060 0.000 1.263 27 S CB 0.984 63.840 63.200 -0.574 0.000 1.194 27 S HN 0.194 nan 8.310 nan 0.000 0.419 28 P HA -0.055 nan 4.420 nan 0.000 0.223 28 P C 0.656 177.760 177.300 -0.326 0.000 1.144 28 P CA 0.746 63.510 63.100 -0.560 0.000 0.783 28 P CB -0.150 31.298 31.700 -0.420 0.000 0.771 29 W N -1.602 119.703 121.300 0.009 0.000 3.278 29 W HA 0.379 5.038 4.660 -0.002 0.000 0.308 29 W C 0.411 176.970 176.519 0.066 0.000 1.253 29 W CA -0.517 56.848 57.345 0.033 0.000 1.759 29 W CB -1.473 27.993 29.460 0.010 0.000 1.093 29 W HN -0.182 nan 8.180 nan 0.000 0.648 30 Q N 2.387 122.212 119.800 0.041 0.000 2.289 30 Q HA 0.320 4.659 4.340 -0.001 0.000 0.273 30 Q C -0.748 175.398 176.000 0.244 0.000 1.029 30 Q CA 0.230 56.115 55.803 0.136 0.000 0.896 30 Q CB 0.908 29.604 28.738 -0.070 0.000 1.182 30 Q HN 0.123 nan 8.270 nan 0.000 0.385 31 V N 5.544 125.642 119.914 0.306 0.000 2.769 31 V HA 0.480 4.599 4.120 -0.001 0.000 0.312 31 V C -0.368 175.959 176.094 0.389 0.000 1.061 31 V CA -0.906 61.579 62.300 0.309 0.000 0.931 31 V CB 1.905 33.871 31.823 0.238 0.000 1.010 31 V HN 0.946 nan 8.190 nan 0.000 0.433 32 M N 4.808 124.565 119.600 0.262 0.000 2.227 32 M HA 0.561 5.040 4.480 -0.001 0.000 0.335 32 M C -1.658 174.710 176.300 0.113 0.000 1.053 32 M CA -0.571 54.813 55.300 0.140 0.000 0.973 32 M CB 1.147 33.551 32.600 -0.327 0.000 1.623 32 M HN 0.541 nan 8.290 nan 0.000 0.434 33 L N 5.746 127.054 121.223 0.142 0.000 2.260 33 L HA 0.397 4.736 4.340 -0.001 0.000 0.289 33 L C -1.153 175.808 176.870 0.151 0.000 1.057 33 L CA -0.311 54.603 54.840 0.123 0.000 0.811 33 L CB 0.602 42.716 42.059 0.091 0.000 1.184 33 L HN 0.643 nan 8.230 nan 0.000 0.429 34 F N 4.640 124.564 119.950 -0.043 0.000 2.426 34 F HA 0.432 4.958 4.527 -0.002 0.000 0.348 34 F C 0.646 176.416 175.800 -0.049 0.000 1.124 34 F CA -0.497 57.465 58.000 -0.064 0.000 1.008 34 F CB 1.032 39.979 39.000 -0.088 0.000 1.139 34 F HN 0.437 nan 8.300 nan 0.000 0.452 35 R N 2.125 122.363 120.500 -0.436 0.000 2.745 35 R HA 0.192 4.532 4.340 -0.001 0.000 0.251 35 R C -0.011 176.059 176.300 -0.384 0.000 1.257 35 R CA -0.302 55.602 56.100 -0.326 0.000 1.102 35 R CB 0.589 30.709 30.300 -0.300 0.000 1.151 35 R HN 0.632 nan 8.270 nan 0.000 0.571 36 S N 2.011 117.640 115.700 -0.119 0.000 2.887 36 S HA 0.053 4.523 4.470 -0.001 0.000 0.337 36 S C -1.892 172.641 174.600 -0.111 0.000 1.209 36 S CA -1.231 56.909 58.200 -0.101 0.000 1.186 36 S CB -0.079 63.081 63.200 -0.066 0.000 0.925 36 S HN 0.324 nan 8.310 nan 0.000 0.522 37 P HA 0.196 nan 4.420 nan 0.000 0.279 37 P C -0.872 176.289 177.300 -0.232 0.000 1.252 37 P CA -0.675 62.345 63.100 -0.134 0.000 0.811 37 P CB 0.524 32.162 31.700 -0.103 0.000 1.035 38 Q N 1.898 121.575 119.800 -0.204 0.000 2.318 38 Q HA 0.011 4.351 4.340 -0.001 0.000 0.270 38 Q C 0.493 176.176 176.000 -0.528 0.000 1.237 38 Q CA 1.109 56.718 55.803 -0.323 0.000 0.937 38 Q CB -0.314 28.431 28.738 0.012 0.000 1.375 38 Q HN 0.596 nan 8.270 nan 0.000 0.452 39 E N 0.774 120.317 120.200 -1.094 0.000 2.423 39 E HA 0.353 4.702 4.350 -0.001 0.000 0.280 39 E C -1.260 174.890 176.600 -0.750 0.000 1.030 39 E CA -1.042 54.933 56.400 -0.708 0.000 0.812 39 E CB 0.776 30.294 29.700 -0.304 0.000 1.313 39 E HN 0.212 nan 8.360 nan 0.000 0.456 40 L N 1.918 123.034 121.223 -0.179 0.000 2.455 40 L HA 0.138 4.477 4.340 -0.001 0.000 0.272 40 L C 0.088 176.928 176.870 -0.049 0.000 1.174 40 L CA -0.020 54.826 54.840 0.009 0.000 0.869 40 L CB 0.997 43.105 42.059 0.081 0.000 1.130 40 L HN 0.803 nan 8.230 nan 0.000 0.474 41 L N 4.914 126.130 121.223 -0.011 0.000 2.433 41 L HA 0.465 4.804 4.340 -0.001 0.000 0.200 41 L C 0.122 177.017 176.870 0.041 0.000 1.059 41 L CA 0.848 55.680 54.840 -0.014 0.000 0.835 41 L CB 0.446 42.483 42.059 -0.036 0.000 1.076 41 L HN 0.766 nan 8.230 nan 0.000 0.481 42 c N -1.947 116.704 118.600 0.084 0.000 3.211 42 c HA 0.674 5.243 4.570 -0.001 0.000 0.350 42 c C 0.328 174.530 174.090 0.187 0.000 1.413 42 c CA -0.738 55.658 56.329 0.112 0.000 1.203 42 c CB 0.840 43.374 42.510 0.040 0.000 1.506 42 c HN 0.555 nan 8.230 nan 0.000 0.448 43 G N -0.085 108.836 108.800 0.203 0.000 2.531 43 G HA2 0.922 4.881 3.960 -0.001 0.000 0.313 43 G HA3 0.922 4.881 3.960 -0.001 0.000 0.313 43 G C -0.672 174.352 174.900 0.207 0.000 1.238 43 G CA 0.390 45.650 45.100 0.266 0.000 0.994 43 G HN 1.734 nan 8.290 nan 0.000 0.493 44 A N -0.966 121.994 122.820 0.233 0.000 2.511 44 A HA 0.845 5.164 4.320 -0.001 0.000 0.293 44 A C -0.476 177.252 177.584 0.240 0.000 1.098 44 A CA 0.154 52.317 52.037 0.210 0.000 0.643 44 A CB 0.956 20.071 19.000 0.191 0.000 1.302 44 A HN 2.096 nan 8.150 nan 0.000 0.446 45 S N -0.440 115.403 115.700 0.238 0.000 2.549 45 S HA 0.734 5.203 4.470 -0.001 0.000 0.280 45 S C -1.089 173.664 174.600 0.255 0.000 1.109 45 S CA -0.652 57.711 58.200 0.271 0.000 0.905 45 S CB 1.427 64.774 63.200 0.245 0.000 1.081 45 S HN 1.004 nan 8.310 nan 0.000 0.477 46 L N 3.105 124.500 121.223 0.286 0.000 2.265 46 L HA 0.462 4.801 4.340 -0.001 0.000 0.288 46 L C 0.657 177.652 176.870 0.208 0.000 1.058 46 L CA -0.582 54.410 54.840 0.254 0.000 0.809 46 L CB 1.030 43.242 42.059 0.256 0.000 1.179 46 L HN 0.952 nan 8.230 nan 0.000 0.429 47 I N 0.198 120.887 120.570 0.199 0.000 4.181 47 I HA 0.219 4.389 4.170 -0.001 0.000 0.331 47 I C 0.587 176.793 176.117 0.148 0.000 1.312 47 I CA -0.069 61.313 61.300 0.137 0.000 1.146 47 I CB 0.635 38.713 38.000 0.130 0.000 1.074 47 I HN 0.543 nan 8.210 nan 0.000 0.402 48 S N 0.620 116.464 115.700 0.239 0.000 2.757 48 S HA 0.242 4.711 4.470 -0.001 0.000 0.285 48 S C -0.206 174.626 174.600 0.387 0.000 1.196 48 S CA 0.024 58.403 58.200 0.298 0.000 0.856 48 S CB 1.083 64.479 63.200 0.327 0.000 1.212 48 S HN 0.231 nan 8.310 nan 0.000 0.516 49 D N -0.005 120.618 120.400 0.372 0.000 2.347 49 D HA 0.010 4.649 4.640 -0.001 0.000 0.215 49 D C 1.255 177.604 176.300 0.081 0.000 0.976 49 D CA 0.697 54.812 54.000 0.190 0.000 0.884 49 D CB -0.265 40.423 40.800 -0.186 0.000 0.915 49 D HN 0.704 nan 8.370 nan 0.000 0.526 50 R N -2.042 118.504 120.500 0.076 0.000 2.539 50 R HA 0.241 4.580 4.340 -0.001 0.000 0.342 50 R C -0.810 175.347 176.300 -0.239 0.000 0.941 50 R CA -0.654 55.382 56.100 -0.107 0.000 1.146 50 R CB -0.398 29.770 30.300 -0.220 0.000 1.541 50 R HN 0.017 nan 8.270 nan 0.000 0.525 51 W N 1.323 122.683 121.300 0.101 0.000 2.587 51 W HA 0.571 5.231 4.660 0.000 0.000 0.324 51 W C -0.671 175.917 176.519 0.114 0.000 1.040 51 W CA -0.787 56.616 57.345 0.096 0.000 1.222 51 W CB 2.229 31.729 29.460 0.068 0.000 1.381 51 W HN -0.296 nan 8.180 nan 0.000 0.483 52 V N 4.936 125.083 119.914 0.387 0.000 2.604 52 V HA 0.435 4.554 4.120 -0.001 0.000 0.305 52 V C -0.846 175.429 176.094 0.300 0.000 1.043 52 V CA -1.059 61.415 62.300 0.290 0.000 0.888 52 V CB 1.648 33.599 31.823 0.214 0.000 0.995 52 V HN 0.308 nan 8.190 nan 0.000 0.429 53 L N 4.001 125.376 121.223 0.254 0.000 2.325 53 L HA 0.894 5.233 4.340 -0.001 0.000 0.278 53 L C -0.013 176.981 176.870 0.207 0.000 1.023 53 L CA 0.895 55.878 54.840 0.239 0.000 0.811 53 L CB 1.862 44.051 42.059 0.217 0.000 1.249 53 L HN 0.884 nan 8.230 nan 0.000 0.431 54 T N 2.521 117.187 114.554 0.187 0.000 2.665 54 T HA 0.796 5.145 4.350 -0.001 0.000 0.303 54 T C -1.509 173.238 174.700 0.078 0.000 1.334 54 T CA -0.024 62.153 62.100 0.129 0.000 1.011 54 T CB 1.078 70.006 68.868 0.101 0.000 1.573 54 T HN 0.855 nan 8.240 nan 0.000 0.492 55 A N 0.639 123.456 122.820 -0.004 0.000 2.309 55 A HA 0.737 5.056 4.320 -0.001 0.000 0.298 55 A C 1.454 178.926 177.584 -0.187 0.000 1.165 55 A CA 0.255 52.243 52.037 -0.082 0.000 0.821 55 A CB 0.404 19.313 19.000 -0.150 0.000 1.102 55 A HN 1.216 nan 8.150 nan 0.000 0.500 56 A N 1.273 123.933 122.820 -0.267 0.000 1.972 56 A HA -0.161 4.158 4.320 -0.001 0.000 0.219 56 A C 1.758 179.133 177.584 -0.349 0.000 1.169 56 A CA 1.774 53.527 52.037 -0.473 0.000 0.635 56 A CB -0.969 17.337 19.000 -1.157 0.000 0.810 56 A HN 1.089 nan 8.150 nan 0.000 0.446 57 H N -2.052 116.916 119.070 -0.169 0.000 2.559 57 H HA -0.018 4.538 4.556 -0.001 0.000 0.273 57 H C 1.671 177.007 175.328 0.014 0.000 1.000 57 H CA 1.187 57.266 56.048 0.052 0.000 1.195 57 H CB -0.615 29.240 29.762 0.156 0.000 1.368 57 H HN 0.424 nan 8.280 nan 0.000 0.592 58 c N 1.113 119.504 118.600 -0.348 0.000 2.467 58 c HA 0.221 4.790 4.570 -0.001 0.000 0.279 58 c C 1.533 175.568 174.090 -0.091 0.000 1.347 58 c CA -0.230 55.968 56.329 -0.220 0.000 1.748 58 c CB -0.470 41.911 42.510 -0.214 0.000 1.977 58 c HN 0.348 nan 8.230 nan 0.000 0.501 59 L N 0.712 121.887 121.223 -0.080 0.000 2.387 59 L HA 0.401 4.740 4.340 -0.001 0.000 0.266 59 L C 0.747 177.597 176.870 -0.033 0.000 1.059 59 L CA -0.114 54.699 54.840 -0.045 0.000 0.801 59 L CB 0.816 42.858 42.059 -0.029 0.000 1.223 59 L HN 0.174 nan 8.230 nan 0.000 0.456 60 T N -3.298 111.236 114.554 -0.032 0.000 2.912 60 T HA 0.228 4.577 4.350 -0.001 0.000 0.280 60 T C 0.760 175.439 174.700 -0.035 0.000 0.989 60 T CA -0.700 61.380 62.100 -0.033 0.000 0.995 60 T CB 1.462 70.313 68.868 -0.029 0.000 1.077 60 T HN 0.530 nan 8.240 nan 0.000 0.531 61 E N 0.720 120.895 120.200 -0.042 0.000 2.147 61 E HA -0.153 4.196 4.350 -0.001 0.000 0.199 61 E C 1.821 178.404 176.600 -0.028 0.000 1.005 61 E CA 1.455 57.831 56.400 -0.040 0.000 0.810 61 E CB -0.244 29.424 29.700 -0.054 0.000 0.736 61 E HN 0.549 nan 8.360 nan 0.000 0.460 62 N N 0.636 119.321 118.700 -0.026 0.000 2.463 62 N HA -0.072 4.667 4.740 -0.001 0.000 0.181 62 N C 0.507 176.005 175.510 -0.020 0.000 1.078 62 N CA 0.564 53.602 53.050 -0.020 0.000 0.902 62 N CB 0.110 38.585 38.487 -0.020 0.000 0.970 62 N HN 0.168 nan 8.380 nan 0.000 0.451 63 D N 0.569 120.954 120.400 -0.025 0.000 2.219 63 D HA -0.022 4.618 4.640 -0.001 0.000 0.205 63 D C 0.601 176.883 176.300 -0.030 0.000 0.970 63 D CA 0.803 54.784 54.000 -0.031 0.000 0.851 63 D CB 0.243 41.020 40.800 -0.039 0.000 0.943 63 D HN 0.237 nan 8.370 nan 0.000 0.488 64 L N -1.862 119.353 121.223 -0.013 0.000 2.277 64 L HA 0.579 4.918 4.340 -0.001 0.000 0.254 64 L C -0.723 176.169 176.870 0.038 0.000 1.044 64 L CA -1.273 53.572 54.840 0.007 0.000 0.842 64 L CB 0.707 42.769 42.059 0.005 0.000 1.422 64 L HN -0.323 nan 8.230 nan 0.000 0.422 65 L N 0.500 121.774 121.223 0.085 0.000 2.362 65 L HA 0.739 5.078 4.340 -0.001 0.000 0.271 65 L C -0.881 176.044 176.870 0.093 0.000 1.002 65 L CA -1.009 53.882 54.840 0.085 0.000 0.818 65 L CB 2.264 44.386 42.059 0.106 0.000 1.298 65 L HN 0.339 nan 8.230 nan 0.000 0.420 66 V N 3.110 123.063 119.914 0.065 0.000 2.364 66 V HA 0.395 4.514 4.120 -0.001 0.000 0.272 66 V C -0.032 176.096 176.094 0.057 0.000 1.036 66 V CA -0.498 61.845 62.300 0.073 0.000 0.880 66 V CB 1.044 32.910 31.823 0.072 0.000 0.991 66 V HN 0.660 nan 8.190 nan 0.000 0.460 67 R N 5.828 126.353 120.500 0.043 0.000 2.265 67 R HA 0.682 5.021 4.340 -0.001 0.000 0.328 67 R C -0.969 175.361 176.300 0.051 0.000 0.969 67 R CA -0.405 55.698 56.100 0.006 0.000 0.832 67 R CB 1.606 31.845 30.300 -0.102 0.000 1.139 67 R HN 0.594 nan 8.270 nan 0.000 0.457 68 I N 0.916 121.529 120.570 0.073 0.000 2.493 68 I HA 0.413 4.582 4.170 -0.001 0.000 0.298 68 I C 0.980 177.162 176.117 0.108 0.000 0.998 68 I CA -0.551 60.819 61.300 0.117 0.000 1.137 68 I CB 2.039 40.120 38.000 0.135 0.000 1.310 68 I HN 0.905 nan 8.210 nan 0.000 0.445 69 G N 3.601 112.485 108.800 0.139 0.000 2.132 69 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.228 69 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.228 69 G C 0.074 175.037 174.900 0.106 0.000 1.000 69 G CA -0.388 44.793 45.100 0.136 0.000 0.693 69 G HN 0.600 nan 8.290 nan 0.000 0.515 70 K N -0.826 119.671 120.400 0.163 0.000 2.126 70 K HA 0.519 4.838 4.320 -0.001 0.000 0.257 70 K C 0.877 177.690 176.600 0.355 0.000 1.007 70 K CA -0.508 55.885 56.287 0.178 0.000 0.928 70 K CB 1.139 33.681 32.500 0.069 0.000 1.013 70 K HN 0.338 nan 8.250 nan 0.000 0.473 71 H N -0.268 118.922 119.070 0.200 0.000 2.067 71 H HA 0.060 4.615 4.556 -0.002 0.000 0.220 71 H C 0.182 175.709 175.328 0.331 0.000 0.883 71 H CA 0.061 56.238 56.048 0.215 0.000 1.042 71 H CB 0.747 30.542 29.762 0.054 0.000 1.305 71 H HN 0.540 nan 8.280 nan 0.000 0.430 72 S N 0.885 116.722 115.700 0.228 0.000 2.572 72 S HA 0.061 4.531 4.470 -0.001 0.000 0.279 72 S C 1.402 176.030 174.600 0.046 0.000 1.341 72 S CA -0.183 58.100 58.200 0.138 0.000 1.043 72 S CB 1.281 64.526 63.200 0.076 0.000 0.887 72 S HN 0.570 nan 8.310 nan 0.000 0.516 73 R N 1.477 121.990 120.500 0.021 0.000 2.080 73 R HA -0.024 4.316 4.340 -0.001 0.000 0.222 73 R C 1.874 178.038 176.300 -0.227 0.000 1.107 73 R CA 1.857 57.813 56.100 -0.239 0.000 0.980 73 R CB -0.633 29.688 30.300 0.035 0.000 0.879 73 R HN 0.820 nan 8.270 nan 0.000 0.439 74 T N -2.405 112.096 114.554 -0.088 0.000 3.023 74 T HA 0.163 4.513 4.350 -0.001 0.000 0.249 74 T C 0.984 175.645 174.700 -0.065 0.000 1.050 74 T CA -0.384 61.679 62.100 -0.062 0.000 1.088 74 T CB -0.046 68.821 68.868 -0.001 0.000 0.946 74 T HN 0.081 nan 8.240 nan 0.000 0.480 75 R N 0.785 121.257 120.500 -0.046 0.000 2.489 75 R HA 0.279 4.618 4.340 -0.001 0.000 0.287 75 R C -0.082 176.205 176.300 -0.021 0.000 1.053 75 R CA -0.570 55.517 56.100 -0.022 0.000 1.036 75 R CB 0.145 30.435 30.300 -0.016 0.000 0.966 75 R HN 0.374 nan 8.270 nan 0.000 0.432 76 Y N 3.616 123.837 120.300 -0.133 0.000 2.370 76 Y HA 0.373 4.922 4.550 -0.002 0.000 0.377 76 Y C -0.470 175.360 175.900 -0.117 0.000 1.371 76 Y CA -0.806 57.201 58.100 -0.154 0.000 1.756 76 Y CB 0.653 39.034 38.460 -0.131 0.000 1.693 76 Y HN 0.600 nan 8.280 nan 0.000 0.595 77 R N 0.844 120.910 120.500 -0.723 0.000 2.572 77 R HA 0.367 4.706 4.340 -0.001 0.000 0.273 77 R C -0.992 175.105 176.300 -0.339 0.000 1.168 77 R CA 0.347 56.062 56.100 -0.641 0.000 1.021 77 R CB 0.054 30.111 30.300 -0.405 0.000 1.249 77 R HN 1.181 nan 8.270 nan 0.000 0.423 78 N N 2.010 120.553 118.700 -0.262 0.000 2.560 78 N HA -0.092 4.647 4.740 -0.001 0.000 0.296 78 N C 0.060 175.474 175.510 -0.160 0.000 1.257 78 N CA 1.859 54.820 53.050 -0.147 0.000 0.717 78 N CB -1.858 36.573 38.487 -0.093 0.000 0.951 78 N HN 1.365 nan 8.380 nan 0.000 0.542 79 I N -1.593 118.880 120.570 -0.162 0.000 4.180 79 I HA 0.315 4.484 4.170 -0.001 0.000 0.262 79 I C 0.555 176.588 176.117 -0.141 0.000 1.038 79 I CA 1.124 62.283 61.300 -0.235 0.000 1.452 79 I CB -1.129 36.641 38.000 -0.384 0.000 2.218 79 I HN 1.429 nan 8.210 nan 0.000 0.506 80 E N 2.509 122.616 120.200 -0.156 0.000 2.280 80 E HA 0.625 4.975 4.350 -0.001 0.000 0.264 80 E C -0.817 175.759 176.600 -0.041 0.000 1.064 80 E CA -0.556 55.797 56.400 -0.078 0.000 0.900 80 E CB 1.466 31.103 29.700 -0.104 0.000 1.123 80 E HN 0.417 nan 8.360 nan 0.000 0.418 81 K N 2.196 122.604 120.400 0.013 0.000 2.482 81 K HA 0.415 4.734 4.320 -0.001 0.000 0.251 81 K C -0.855 175.772 176.600 0.045 0.000 0.936 81 K CA -0.600 55.706 56.287 0.032 0.000 0.791 81 K CB 1.688 34.217 32.500 0.048 0.000 1.213 81 K HN 0.584 nan 8.250 nan 0.000 0.428 82 I N 1.353 121.955 120.570 0.053 0.000 2.365 82 I HA 0.198 4.368 4.170 -0.001 0.000 0.291 82 I C 0.508 176.645 176.117 0.034 0.000 1.004 82 I CA -0.290 61.037 61.300 0.045 0.000 1.311 82 I CB 1.586 39.617 38.000 0.051 0.000 1.401 82 I HN 0.351 nan 8.210 nan 0.000 0.491 83 S N 7.176 122.895 115.700 0.031 0.000 2.513 83 S HA 0.660 5.129 4.470 -0.001 0.000 0.299 83 S C -0.506 174.102 174.600 0.014 0.000 1.087 83 S CA -0.803 57.410 58.200 0.020 0.000 1.012 83 S CB 1.246 64.462 63.200 0.026 0.000 1.044 83 S HN 0.486 nan 8.310 nan 0.000 0.485 84 M N 3.620 123.219 119.600 -0.001 0.000 2.409 84 M HA 0.442 4.921 4.480 -0.001 0.000 0.329 84 M C -0.835 175.453 176.300 -0.020 0.000 1.180 84 M CA -0.594 54.702 55.300 -0.007 0.000 1.053 84 M CB 1.162 33.754 32.600 -0.013 0.000 1.586 84 M HN 0.472 nan 8.290 nan 0.000 0.461 85 L N 1.425 122.635 121.223 -0.021 0.000 2.312 85 L HA 0.220 4.559 4.340 -0.001 0.000 0.281 85 L C 1.158 177.995 176.870 -0.055 0.000 1.070 85 L CA -0.006 54.812 54.840 -0.038 0.000 0.805 85 L CB 1.117 43.158 42.059 -0.029 0.000 1.174 85 L HN 0.838 nan 8.230 nan 0.000 0.434 86 E N 2.255 122.408 120.200 -0.078 0.000 2.127 86 E HA -0.007 4.342 4.350 -0.001 0.000 0.191 86 E C -0.024 176.517 176.600 -0.098 0.000 0.964 86 E CA 0.527 56.882 56.400 -0.075 0.000 0.832 86 E CB 0.683 30.336 29.700 -0.079 0.000 0.790 86 E HN 0.431 nan 8.360 nan 0.000 0.465 87 K N 0.289 120.604 120.400 -0.141 0.000 2.570 87 K HA 0.344 4.663 4.320 -0.001 0.000 0.256 87 K C -1.812 174.572 176.600 -0.360 0.000 0.939 87 K CA -0.265 55.853 56.287 -0.282 0.000 0.833 87 K CB 1.229 33.504 32.500 -0.374 0.000 1.318 87 K HN -0.008 nan 8.250 nan 0.000 0.433 88 I N 4.396 124.751 120.570 -0.359 0.000 2.385 88 I HA 0.346 4.515 4.170 -0.001 0.000 0.294 88 I C -0.770 175.114 176.117 -0.388 0.000 0.988 88 I CA -0.775 60.397 61.300 -0.213 0.000 1.265 88 I CB 0.845 38.791 38.000 -0.089 0.000 1.388 88 I HN 0.548 nan 8.210 nan 0.000 0.480 89 Y N 6.331 126.698 120.300 0.112 0.000 2.376 89 Y HA 0.500 5.049 4.550 -0.001 0.000 0.326 89 Y C -0.078 176.003 175.900 0.301 0.000 0.970 89 Y CA -0.534 57.657 58.100 0.151 0.000 1.248 89 Y CB 0.997 39.521 38.460 0.106 0.000 1.117 89 Y HN 0.308 nan 8.280 nan 0.000 0.476 90 I N 3.416 124.178 120.570 0.319 0.000 2.385 90 I HA 0.144 4.313 4.170 -0.001 0.000 0.294 90 I C 0.502 176.725 176.117 0.177 0.000 0.988 90 I CA -0.890 60.531 61.300 0.202 0.000 1.265 90 I CB 0.751 38.833 38.000 0.136 0.000 1.388 90 I HN 0.580 nan 8.210 nan 0.000 0.480 91 H N 8.879 127.774 119.070 -0.292 0.000 3.094 91 H HA 0.002 4.557 4.556 -0.001 0.000 0.320 91 H C -1.601 173.642 175.328 -0.142 0.000 1.000 91 H CA -0.968 54.681 56.048 -0.665 0.000 1.413 91 H CB 1.224 30.440 29.762 -0.909 0.000 1.405 91 H HN 0.393 nan 8.280 nan 0.000 0.586 92 P HA -0.130 nan 4.420 nan 0.000 0.218 92 P C 0.771 178.201 177.300 0.216 0.000 1.148 92 P CA 1.226 64.406 63.100 0.134 0.000 0.822 92 P CB 0.245 31.997 31.700 0.088 0.000 0.784 93 R N -1.628 119.117 120.500 0.408 0.000 2.423 93 R HA 0.106 4.445 4.340 -0.001 0.000 0.248 93 R C 0.235 176.583 176.300 0.080 0.000 1.019 93 R CA -0.320 55.890 56.100 0.184 0.000 1.119 93 R CB -0.693 29.685 30.300 0.131 0.000 1.176 93 R HN 0.246 nan 8.270 nan 0.000 0.526 94 Y N 0.754 121.063 120.300 0.016 0.000 2.326 94 Y HA 0.347 4.896 4.550 -0.001 0.000 0.337 94 Y C -0.776 175.134 175.900 0.017 0.000 1.023 94 Y CA -1.203 56.884 58.100 -0.022 0.000 1.143 94 Y CB 0.791 39.251 38.460 -0.000 0.000 1.183 94 Y HN -0.109 nan 8.280 nan 0.000 0.485 95 N N 7.620 125.893 118.700 -0.713 0.000 2.533 95 N HA 0.067 4.807 4.740 -0.001 0.000 0.289 95 N C -0.616 174.452 175.510 -0.737 0.000 1.103 95 N CA -0.626 52.040 53.050 -0.641 0.000 0.877 95 N CB 0.749 38.998 38.487 -0.397 0.000 1.419 95 N HN 0.968 nan 8.380 nan 0.000 0.517 96 W N 5.904 126.788 121.300 -0.694 0.000 2.109 96 W HA 0.114 4.773 4.660 -0.001 0.000 0.440 96 W C 0.686 177.059 176.519 -0.243 0.000 0.728 96 W CA -0.237 56.866 57.345 -0.403 0.000 2.416 96 W CB -1.093 28.271 29.460 -0.160 0.000 0.796 96 W HN 0.622 nan 8.180 nan 0.000 0.528 97 E N 1.720 121.699 120.200 -0.369 0.000 2.850 97 E HA -0.396 3.953 4.350 -0.001 0.000 0.229 97 E C 0.454 176.918 176.600 -0.227 0.000 0.946 97 E CA 2.495 58.738 56.400 -0.262 0.000 1.521 97 E CB -1.181 28.372 29.700 -0.243 0.000 1.475 97 E HN 0.771 nan 8.360 nan 0.000 0.464 98 N N -1.508 117.049 118.700 -0.240 0.000 3.344 98 N HA 0.353 5.092 4.740 -0.001 0.000 0.296 98 N C -0.734 174.655 175.510 -0.201 0.000 1.571 98 N CA -0.890 52.018 53.050 -0.236 0.000 0.844 98 N CB 0.800 39.147 38.487 -0.232 0.000 1.718 98 N HN -0.025 nan 8.380 nan 0.000 0.589 99 L N 0.756 121.854 121.223 -0.208 0.000 2.848 99 L HA 0.330 4.669 4.340 -0.001 0.000 0.240 99 L C -0.243 176.681 176.870 0.089 0.000 1.232 99 L CA 0.213 55.036 54.840 -0.028 0.000 1.031 99 L CB -1.395 40.550 42.059 -0.190 0.000 1.338 99 L HN 0.605 nan 8.230 nan 0.000 0.509 100 D N 0.228 120.642 120.400 0.023 0.000 2.362 100 D HA 0.097 4.736 4.640 -0.001 0.000 0.242 100 D C 0.567 176.912 176.300 0.074 0.000 1.132 100 D CA 0.073 54.099 54.000 0.044 0.000 0.907 100 D CB 0.585 41.368 40.800 -0.027 0.000 1.195 100 D HN 0.096 nan 8.370 nan 0.000 0.429 101 R N 1.056 121.552 120.500 -0.006 0.000 3.416 101 R HA -0.214 4.125 4.340 -0.001 0.000 0.263 101 R C -0.747 175.523 176.300 -0.051 0.000 1.053 101 R CA 0.605 56.608 56.100 -0.162 0.000 0.705 101 R CB -1.387 28.614 30.300 -0.498 0.000 1.124 101 R HN 0.405 nan 8.270 nan 0.000 0.444 102 D N 1.169 121.611 120.400 0.070 0.000 2.545 102 D HA 0.261 4.900 4.640 -0.001 0.000 0.227 102 D C -0.175 176.097 176.300 -0.048 0.000 1.150 102 D CA 0.278 54.298 54.000 0.034 0.000 1.046 102 D CB 0.086 41.021 40.800 0.226 0.000 1.098 102 D HN 0.378 nan 8.370 nan 0.000 0.502 103 I N 0.884 121.353 120.570 -0.168 0.000 2.827 103 I HA 0.683 4.852 4.170 -0.001 0.000 0.298 103 I C -1.869 174.196 176.117 -0.086 0.000 1.235 103 I CA -0.602 60.660 61.300 -0.064 0.000 1.021 103 I CB 1.821 39.824 38.000 0.005 0.000 1.259 103 I HN 0.253 nan 8.210 nan 0.000 0.427 104 A N 6.679 129.577 122.820 0.130 0.000 2.604 104 A HA 0.763 5.082 4.320 -0.001 0.000 0.295 104 A C -2.191 175.646 177.584 0.422 0.000 1.067 104 A CA -0.500 51.706 52.037 0.281 0.000 0.683 104 A CB 1.586 20.653 19.000 0.111 0.000 1.281 104 A HN 0.630 nan 8.150 nan 0.000 0.407 105 L N 1.279 122.830 121.223 0.547 0.000 2.334 105 L HA 0.709 5.048 4.340 -0.001 0.000 0.276 105 L C -0.485 176.691 176.870 0.510 0.000 1.014 105 L CA -0.378 54.751 54.840 0.480 0.000 0.815 105 L CB 1.980 44.235 42.059 0.327 0.000 1.268 105 L HN 0.786 nan 8.230 nan 0.000 0.428 106 M N 3.694 123.569 119.600 0.458 0.000 2.197 106 M HA 0.376 4.855 4.480 -0.001 0.000 0.301 106 M C -0.780 175.625 176.300 0.176 0.000 0.987 106 M CA -0.442 55.027 55.300 0.280 0.000 0.921 106 M CB 2.223 34.920 32.600 0.162 0.000 1.569 106 M HN 0.342 nan 8.290 nan 0.000 0.431 107 K N 4.024 124.384 120.400 -0.068 0.000 2.156 107 K HA 0.634 4.953 4.320 -0.001 0.000 0.271 107 K C -1.288 175.128 176.600 -0.306 0.000 0.995 107 K CA -0.495 55.430 56.287 -0.603 0.000 0.890 107 K CB 1.012 33.018 32.500 -0.824 0.000 1.073 107 K HN 0.711 nan 8.250 nan 0.000 0.454 108 L N 4.763 125.803 121.223 -0.305 0.000 2.375 108 L HA 0.222 4.561 4.340 -0.001 0.000 0.271 108 L C 1.450 178.229 176.870 -0.151 0.000 1.107 108 L CA -0.543 54.203 54.840 -0.157 0.000 0.806 108 L CB 1.137 43.136 42.059 -0.101 0.000 1.146 108 L HN 0.769 nan 8.230 nan 0.000 0.447 109 K N 0.981 121.325 120.400 -0.093 0.000 2.032 109 K HA -0.075 4.244 4.320 -0.001 0.000 0.209 109 K C 0.123 176.681 176.600 -0.072 0.000 1.048 109 K CA 1.386 57.629 56.287 -0.073 0.000 0.927 109 K CB 0.098 32.570 32.500 -0.046 0.000 0.712 109 K HN 0.388 nan 8.250 nan 0.000 0.441 110 K N 0.460 120.822 120.400 -0.065 0.000 2.371 110 K HA 0.316 4.636 4.320 -0.001 0.000 0.251 110 K C -2.677 173.882 176.600 -0.068 0.000 0.934 110 K CA -2.320 53.931 56.287 -0.060 0.000 0.798 110 K CB 1.658 34.132 32.500 -0.043 0.000 1.204 110 K HN -0.069 nan 8.250 nan 0.000 0.427 111 P HA 0.018 nan 4.420 nan 0.000 0.268 111 P C -0.034 177.210 177.300 -0.094 0.000 1.204 111 P CA -0.320 62.725 63.100 -0.091 0.000 0.768 111 P CB 0.804 32.440 31.700 -0.106 0.000 0.842 112 V N 2.911 122.776 119.914 -0.083 0.000 2.686 112 V HA 0.483 4.602 4.120 -0.001 0.000 0.295 112 V C 0.174 176.162 176.094 -0.177 0.000 1.057 112 V CA -0.567 61.698 62.300 -0.058 0.000 1.012 112 V CB 1.026 32.878 31.823 0.047 0.000 1.006 112 V HN 0.787 nan 8.190 nan 0.000 0.477 113 A N 6.154 128.908 122.820 -0.110 0.000 2.366 113 A HA 0.647 4.966 4.320 -0.001 0.000 0.272 113 A C -0.460 177.130 177.584 0.010 0.000 1.135 113 A CA -0.326 51.622 52.037 -0.148 0.000 0.804 113 A CB -0.020 18.949 19.000 -0.051 0.000 1.064 113 A HN 0.664 nan 8.150 nan 0.000 0.499 114 F N 1.438 121.420 119.950 0.054 0.000 2.403 114 F HA 0.569 5.096 4.527 -0.001 0.000 0.320 114 F C 1.302 177.149 175.800 0.079 0.000 1.176 114 F CA 0.050 58.098 58.000 0.079 0.000 1.206 114 F CB 0.950 40.007 39.000 0.095 0.000 1.235 114 F HN 0.804 nan 8.300 nan 0.000 0.565 115 S N -1.091 114.786 115.700 0.295 0.000 2.694 115 S HA 0.262 4.731 4.470 -0.001 0.000 0.273 115 S C -0.093 174.496 174.600 -0.018 0.000 1.180 115 S CA -0.773 57.507 58.200 0.133 0.000 0.864 115 S CB 0.957 64.251 63.200 0.157 0.000 1.198 115 S HN 0.341 nan 8.310 nan 0.000 0.499 116 D N 0.012 120.271 120.400 -0.236 0.000 2.263 116 D HA 0.053 4.693 4.640 -0.001 0.000 0.208 116 D C 0.725 176.612 176.300 -0.689 0.000 0.971 116 D CA 1.501 55.172 54.000 -0.548 0.000 0.867 116 D CB -0.273 40.014 40.800 -0.854 0.000 0.929 116 D HN 0.590 nan 8.370 nan 0.000 0.492 117 Y N -0.779 119.508 120.300 -0.022 0.000 2.430 117 Y HA 0.360 4.909 4.550 -0.001 0.000 0.248 117 Y C 0.755 176.644 175.900 -0.018 0.000 1.108 117 Y CA -0.253 57.821 58.100 -0.043 0.000 1.264 117 Y CB 0.890 39.336 38.460 -0.024 0.000 1.172 117 Y HN -0.202 nan 8.280 nan 0.000 0.520 118 I N 0.768 121.429 120.570 0.152 0.000 2.448 118 I HA 0.331 4.501 4.170 -0.001 0.000 0.281 118 I C -1.215 175.001 176.117 0.166 0.000 1.027 118 I CA -0.448 60.960 61.300 0.180 0.000 1.111 118 I CB 1.198 39.351 38.000 0.256 0.000 1.236 118 I HN 0.062 nan 8.210 nan 0.000 0.452 119 H N 7.277 126.302 119.070 -0.074 0.000 3.029 119 H HA 0.445 5.001 4.556 -0.001 0.000 0.358 119 H C -2.874 172.427 175.328 -0.045 0.000 1.129 119 H CA -1.221 54.675 56.048 -0.253 0.000 1.230 119 H CB 3.118 32.775 29.762 -0.175 0.000 1.827 119 H HN 0.213 nan 8.280 nan 0.000 0.530 120 P HA 0.099 nan 4.420 nan 0.000 0.274 120 P C -0.596 176.755 177.300 0.085 0.000 1.231 120 P CA -0.256 62.779 63.100 -0.108 0.000 0.790 120 P CB 1.880 33.427 31.700 -0.255 0.000 0.951 121 V N 2.612 122.513 119.914 -0.021 0.000 2.973 121 V HA 0.320 4.439 4.120 -0.001 0.000 0.314 121 V C -0.129 175.784 176.094 -0.302 0.000 1.066 121 V CA -0.458 61.556 62.300 -0.477 0.000 1.021 121 V CB 1.447 32.652 31.823 -1.029 0.000 1.076 121 V HN 0.704 nan 8.190 nan 0.000 0.462 122 C N 4.132 123.195 119.300 -0.395 0.000 2.382 122 C HA 0.563 5.023 4.460 -0.001 0.000 0.363 122 C C -0.001 174.923 174.990 -0.111 0.000 1.213 122 C CA -0.873 57.952 59.018 -0.321 0.000 2.363 122 C CB 0.356 27.658 27.740 -0.730 0.000 2.397 122 C HN 0.715 nan 8.230 nan 0.000 0.573 123 L N 4.171 125.427 121.223 0.055 0.000 2.307 123 L HA 0.412 4.751 4.340 -0.001 0.000 0.284 123 L C -1.880 175.204 176.870 0.357 0.000 1.023 123 L CA -1.421 53.534 54.840 0.191 0.000 0.810 123 L CB 1.472 43.615 42.059 0.139 0.000 1.231 123 L HN 0.483 nan 8.230 nan 0.000 0.423 124 P HA 0.031 nan 4.420 nan 0.000 0.269 124 P C -1.368 176.035 177.300 0.172 0.000 1.209 124 P CA -0.248 62.960 63.100 0.180 0.000 0.776 124 P CB 0.758 32.470 31.700 0.020 0.000 0.876 125 D N 0.908 121.304 120.400 -0.007 0.000 2.387 125 D HA 0.257 4.896 4.640 -0.001 0.000 0.255 125 D C 1.349 177.491 176.300 -0.263 0.000 1.081 125 D CA -0.839 53.176 54.000 0.024 0.000 0.994 125 D CB 0.633 41.442 40.800 0.015 0.000 1.127 125 D HN 0.016 nan 8.370 nan 0.000 0.513 126 R N 0.161 120.559 120.500 -0.170 0.000 2.133 126 R HA -0.243 4.096 4.340 -0.001 0.000 0.245 126 R C 1.540 177.600 176.300 -0.400 0.000 1.137 126 R CA 2.040 57.910 56.100 -0.383 0.000 0.947 126 R CB -0.777 29.510 30.300 -0.021 0.000 0.865 126 R HN 0.617 nan 8.270 nan 0.000 0.437 127 E N -0.319 119.741 120.200 -0.233 0.000 2.038 127 E HA -0.053 4.297 4.350 -0.001 0.000 0.195 127 E C 0.280 176.722 176.600 -0.264 0.000 1.000 127 E CA 1.569 57.847 56.400 -0.203 0.000 0.803 127 E CB -0.554 29.065 29.700 -0.135 0.000 0.750 127 E HN 0.268 nan 8.360 nan 0.000 0.448 128 T N 1.721 116.083 114.554 -0.321 0.000 2.778 128 T HA 0.066 4.415 4.350 -0.001 0.000 0.282 128 T C 0.456 174.919 174.700 -0.395 0.000 0.983 128 T CA 0.403 62.253 62.100 -0.416 0.000 1.193 128 T CB 0.197 68.651 68.868 -0.690 0.000 0.938 128 T HN 0.135 nan 8.240 nan 0.000 0.523 129 L N 2.641 123.822 121.223 -0.070 0.000 1.988 129 L HA -0.100 4.239 4.340 -0.001 0.000 0.490 129 L C 0.491 177.371 176.870 0.017 0.000 0.728 129 L CA 0.630 55.483 54.840 0.021 0.000 3.008 129 L CB -1.181 40.810 42.059 -0.114 0.000 0.828 129 L HN 0.561 nan 8.230 nan 0.000 0.711 130 L N 2.450 123.575 121.223 -0.164 0.000 2.384 130 L HA 0.376 4.715 4.340 -0.001 0.000 0.258 130 L C 0.311 176.992 176.870 -0.316 0.000 1.266 130 L CA 1.115 55.777 54.840 -0.296 0.000 1.162 130 L CB -0.381 41.442 42.059 -0.392 0.000 1.375 130 L HN 0.217 nan 8.230 nan 0.000 0.420 131 Q N 1.983 121.536 119.800 -0.411 0.000 2.389 131 Q HA 0.671 5.010 4.340 -0.001 0.000 0.277 131 Q C -0.303 175.354 176.000 -0.572 0.000 1.082 131 Q CA -1.042 54.417 55.803 -0.573 0.000 0.810 131 Q CB 1.862 30.067 28.738 -0.889 0.000 1.374 131 Q HN 0.509 nan 8.270 nan 0.000 0.422 132 A N 0.598 123.178 122.820 -0.400 0.000 2.565 132 A HA 0.364 4.683 4.320 -0.001 0.000 0.237 132 A C 1.239 178.679 177.584 -0.241 0.000 1.053 132 A CA 1.396 53.269 52.037 -0.272 0.000 0.755 132 A CB -0.737 18.143 19.000 -0.200 0.000 0.980 132 A HN 1.092 nan 8.150 nan 0.000 0.506 133 G N 0.847 109.584 108.800 -0.104 0.000 2.336 133 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.233 133 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.233 133 G C 0.202 175.206 174.900 0.173 0.000 1.053 133 G CA 0.319 45.435 45.100 0.027 0.000 0.625 133 G HN 0.845 nan 8.290 nan 0.000 0.511 134 Y N 2.373 122.634 120.300 -0.064 0.000 2.610 134 Y HA 0.475 5.024 4.550 -0.001 0.000 0.332 134 Y C 1.260 177.133 175.900 -0.044 0.000 1.201 134 Y CA -0.462 57.602 58.100 -0.062 0.000 1.465 134 Y CB 0.428 38.835 38.460 -0.087 0.000 1.283 134 Y HN 0.211 nan 8.280 nan 0.000 0.563 135 K N 1.834 122.294 120.400 0.100 0.000 2.130 135 K HA 0.659 4.978 4.320 -0.001 0.000 0.268 135 K C 0.361 176.952 176.600 -0.016 0.000 0.983 135 K CA -0.600 55.710 56.287 0.038 0.000 0.893 135 K CB 1.551 34.057 32.500 0.010 0.000 1.066 135 K HN 0.834 nan 8.250 nan 0.000 0.450 136 G N 1.026 109.757 108.800 -0.115 0.000 2.735 136 G HA2 0.526 4.485 3.960 -0.001 0.000 0.301 136 G HA3 0.526 4.485 3.960 -0.001 0.000 0.301 136 G C -1.336 173.192 174.900 -0.619 0.000 1.279 136 G CA -0.663 44.095 45.100 -0.569 0.000 1.019 136 G HN 0.531 nan 8.290 nan 0.000 0.497 137 R N -0.496 119.623 120.500 -0.635 0.000 2.599 137 R HA 0.638 4.977 4.340 -0.001 0.000 0.295 137 R C -1.584 174.529 176.300 -0.310 0.000 0.963 137 R CA -0.441 55.476 56.100 -0.305 0.000 0.883 137 R CB 2.090 32.365 30.300 -0.041 0.000 1.171 137 R HN 0.326 nan 8.270 nan 0.000 0.450 138 V N 2.996 122.831 119.914 -0.130 0.000 2.628 138 V HA 0.565 4.684 4.120 -0.001 0.000 0.306 138 V C -0.286 175.810 176.094 0.002 0.000 1.045 138 V CA -0.589 61.722 62.300 0.018 0.000 0.905 138 V CB 2.045 33.982 31.823 0.190 0.000 0.997 138 V HN 1.028 nan 8.190 nan 0.000 0.436 139 T N 0.215 114.769 114.554 0.001 0.000 2.896 139 T HA 0.968 5.317 4.350 -0.001 0.000 0.297 139 T C -0.227 174.388 174.700 -0.143 0.000 1.108 139 T CA -0.289 61.745 62.100 -0.112 0.000 1.004 139 T CB 2.161 70.922 68.868 -0.178 0.000 1.159 139 T HN 1.508 nan 8.240 nan 0.000 0.499 140 G N -0.456 108.157 108.800 -0.312 0.000 2.313 140 G HA2 0.385 4.344 3.960 -0.001 0.000 0.296 140 G HA3 0.385 4.344 3.960 -0.001 0.000 0.296 140 G C -1.387 173.312 174.900 -0.334 0.000 1.356 140 G CA -0.836 44.093 45.100 -0.286 0.000 0.833 140 G HN 0.682 nan 8.290 nan 0.000 0.552 141 W N 1.052 122.372 121.300 0.032 0.000 2.966 141 W HA 0.389 5.049 4.660 -0.000 0.000 0.406 141 W C 1.123 177.664 176.519 0.037 0.000 1.027 141 W CA -0.193 57.165 57.345 0.022 0.000 1.930 141 W CB 0.883 30.359 29.460 0.025 0.000 1.144 141 W HN 0.851 nan 8.180 nan 0.000 0.626 142 G N 1.607 110.536 108.800 0.215 0.000 2.647 142 G HA2 -0.041 3.919 3.960 -0.001 0.000 0.271 142 G HA3 -0.041 3.919 3.960 -0.001 0.000 0.271 142 G C 0.438 175.410 174.900 0.119 0.000 1.300 142 G CA -0.388 44.806 45.100 0.157 0.000 0.997 142 G HN -0.071 nan 8.290 nan 0.000 0.533 143 N N -0.691 118.066 118.700 0.096 0.000 2.374 143 N HA 0.001 4.740 4.740 -0.001 0.000 0.241 143 N C 1.413 176.963 175.510 0.067 0.000 1.262 143 N CA -0.139 52.957 53.050 0.076 0.000 0.880 143 N CB 1.169 39.694 38.487 0.064 0.000 1.105 143 N HN 0.319 nan 8.380 nan 0.000 0.438 144 L N 0.084 121.342 121.223 0.058 0.000 2.418 144 L HA 0.082 4.421 4.340 -0.001 0.000 0.218 144 L C 0.545 177.443 176.870 0.046 0.000 1.125 144 L CA 0.969 55.838 54.840 0.050 0.000 0.835 144 L CB -0.034 42.052 42.059 0.045 0.000 0.953 144 L HN 0.362 nan 8.230 nan 0.000 0.454 145 K N -0.270 120.157 120.400 0.045 0.000 2.556 145 K HA 0.258 4.578 4.320 -0.001 0.000 0.274 145 K C -0.989 175.636 176.600 0.041 0.000 0.966 145 K CA -0.768 55.544 56.287 0.041 0.000 0.865 145 K CB 2.365 34.885 32.500 0.034 0.000 1.444 145 K HN -0.173 nan 8.250 nan 0.000 0.433 146 E N 1.575 121.798 120.200 0.038 0.000 2.373 146 E HA 0.151 4.500 4.350 -0.001 0.000 0.267 146 E C -0.818 175.801 176.600 0.032 0.000 1.032 146 E CA 0.303 56.725 56.400 0.037 0.000 0.889 146 E CB 0.745 30.466 29.700 0.035 0.000 0.984 146 E HN 0.632 nan 8.360 nan 0.000 0.425 150 G N 1.410 110.233 108.800 0.037 0.000 2.141 150 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.242 150 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.242 150 G C -0.126 174.805 174.900 0.053 0.000 0.982 150 G CA 0.684 45.809 45.100 0.041 0.000 0.662 150 G HN 0.899 nan 8.290 nan 0.000 0.527 151 Q N 0.586 120.421 119.800 0.058 0.000 2.222 151 Q HA 0.610 4.949 4.340 -0.001 0.000 0.252 151 Q C -2.510 173.539 176.000 0.081 0.000 0.926 151 Q CA -2.104 53.746 55.803 0.078 0.000 0.899 151 Q CB 2.229 31.016 28.738 0.082 0.000 1.250 151 Q HN 0.355 nan 8.270 nan 0.000 0.441 152 P HA 0.035 nan 4.420 nan 0.000 0.276 152 P C 0.140 177.506 177.300 0.110 0.000 1.244 152 P CA -0.245 62.911 63.100 0.093 0.000 0.801 152 P CB 1.434 33.185 31.700 0.086 0.000 1.006 153 S N 0.624 116.374 115.700 0.084 0.000 2.406 153 S HA 0.057 4.526 4.470 -0.001 0.000 0.224 153 S C 0.944 175.607 174.600 0.104 0.000 1.030 153 S CA 0.755 59.005 58.200 0.083 0.000 0.958 153 S CB -0.409 62.829 63.200 0.064 0.000 0.811 153 S HN 0.452 nan 8.310 nan 0.000 0.489 154 V N -0.649 119.306 119.914 0.068 0.000 3.155 154 V HA 0.682 4.801 4.120 -0.001 0.000 0.313 154 V C -0.242 175.780 176.094 -0.121 0.000 1.162 154 V CA -1.497 60.785 62.300 -0.030 0.000 1.048 154 V CB 0.979 32.702 31.823 -0.166 0.000 1.092 154 V HN 0.222 nan 8.190 nan 0.000 0.447 155 L N 2.424 123.411 121.223 -0.394 0.000 2.578 155 L HA 0.248 4.587 4.340 -0.001 0.000 0.279 155 L C 0.185 176.798 176.870 -0.427 0.000 1.227 155 L CA 1.114 55.525 54.840 -0.715 0.000 0.900 155 L CB -0.185 41.400 42.059 -0.790 0.000 1.144 155 L HN 0.826 nan 8.230 nan 0.000 0.496 156 Q N 3.937 123.511 119.800 -0.376 0.000 2.266 156 Q HA 0.562 4.901 4.340 -0.001 0.000 0.261 156 Q C -1.015 174.880 176.000 -0.175 0.000 0.985 156 Q CA -0.498 55.189 55.803 -0.193 0.000 0.873 156 Q CB 2.344 31.018 28.738 -0.105 0.000 1.306 156 Q HN 0.579 nan 8.270 nan 0.000 0.447 157 V N 1.687 121.539 119.914 -0.102 0.000 2.962 157 V HA 0.800 4.920 4.120 -0.001 0.000 0.313 157 V C -1.444 174.637 176.094 -0.021 0.000 1.099 157 V CA -0.691 61.564 62.300 -0.075 0.000 0.971 157 V CB 2.399 34.172 31.823 -0.083 0.000 1.028 157 V HN 0.542 nan 8.190 nan 0.000 0.430 158 V N 5.473 125.384 119.914 -0.003 0.000 2.924 158 V HA 0.595 4.714 4.120 -0.001 0.000 0.300 158 V C -1.448 174.661 176.094 0.024 0.000 1.227 158 V CA -0.721 61.601 62.300 0.036 0.000 0.954 158 V CB 2.663 34.527 31.823 0.067 0.000 1.055 158 V HN 0.985 nan 8.190 nan 0.000 0.429 159 N N 5.774 124.504 118.700 0.050 0.000 2.421 159 N HA 0.732 5.471 4.740 -0.001 0.000 0.285 159 N C -1.138 174.378 175.510 0.009 0.000 1.027 159 N CA -0.171 52.889 53.050 0.017 0.000 0.918 159 N CB 1.921 40.438 38.487 0.051 0.000 1.152 159 N HN 0.601 nan 8.380 nan 0.000 0.485 160 L N 2.566 123.746 121.223 -0.071 0.000 2.401 160 L HA 0.567 4.907 4.340 -0.001 0.000 0.266 160 L C -2.403 174.393 176.870 -0.122 0.000 0.991 160 L CA -1.904 52.833 54.840 -0.172 0.000 0.818 160 L CB 3.171 45.225 42.059 -0.008 0.000 1.321 160 L HN 0.265 nan 8.230 nan 0.000 0.413 161 P HA 0.280 nan 4.420 nan 0.000 0.284 161 P C -0.547 176.714 177.300 -0.065 0.000 1.253 161 P CA -0.319 62.711 63.100 -0.118 0.000 0.800 161 P CB 1.397 32.997 31.700 -0.166 0.000 0.961 162 I N 2.358 122.912 120.570 -0.027 0.000 2.634 162 I HA 0.072 4.241 4.170 -0.001 0.000 0.284 162 I C 0.624 176.636 176.117 -0.175 0.000 1.124 162 I CA -0.117 61.114 61.300 -0.115 0.000 1.417 162 I CB 0.691 38.579 38.000 -0.187 0.000 1.396 162 I HN 0.071 nan 8.210 nan 0.000 0.571 163 V N 5.753 125.522 119.914 -0.243 0.000 2.547 163 V HA 0.188 4.307 4.120 -0.001 0.000 0.299 163 V C 0.034 175.975 176.094 -0.255 0.000 1.040 163 V CA -0.912 61.196 62.300 -0.320 0.000 0.913 163 V CB 1.718 33.161 31.823 -0.632 0.000 0.992 163 V HN 0.701 nan 8.190 nan 0.000 0.449 164 E N 4.800 124.876 120.200 -0.208 0.000 2.413 164 E HA 0.051 4.401 4.350 -0.001 0.000 0.263 164 E C 0.754 177.281 176.600 -0.122 0.000 1.015 164 E CA -0.182 56.131 56.400 -0.146 0.000 0.916 164 E CB 0.714 30.350 29.700 -0.107 0.000 0.947 164 E HN 0.502 nan 8.360 nan 0.000 0.440 165 R N 2.112 122.570 120.500 -0.070 0.000 2.094 165 R HA -0.149 4.190 4.340 -0.001 0.000 0.239 165 R C -0.537 175.766 176.300 0.005 0.000 1.137 165 R CA 2.012 58.102 56.100 -0.016 0.000 0.943 165 R CB -1.486 28.825 30.300 0.017 0.000 0.850 165 R HN 0.528 nan 8.270 nan 0.000 0.433 166 P HA -0.117 nan 4.420 nan 0.000 0.216 166 P C 1.507 178.824 177.300 0.027 0.000 1.150 166 P CA 1.346 64.458 63.100 0.020 0.000 0.843 166 P CB -0.062 31.644 31.700 0.009 0.000 0.787 167 V N -0.209 119.700 119.914 -0.010 0.000 2.548 167 V HA -0.183 3.936 4.120 -0.001 0.000 0.249 167 V C 2.916 179.022 176.094 0.021 0.000 1.055 167 V CA 1.637 63.936 62.300 -0.001 0.000 1.065 167 V CB -1.399 30.382 31.823 -0.070 0.000 0.681 167 V HN 0.176 nan 8.190 nan 0.000 0.462 168 c N -0.268 118.310 118.600 -0.037 0.000 2.453 168 c HA -0.141 4.428 4.570 -0.001 0.000 0.277 168 c C 2.781 177.031 174.090 0.266 0.000 1.262 168 c CA 1.315 57.676 56.329 0.053 0.000 1.718 168 c CB -0.796 41.702 42.510 -0.021 0.000 2.031 168 c HN 0.587 nan 8.230 nan 0.000 0.480 169 K N 0.832 121.345 120.400 0.189 0.000 2.032 169 K HA -0.188 4.131 4.320 -0.001 0.000 0.209 169 K C 1.350 178.047 176.600 0.162 0.000 1.048 169 K CA 1.905 58.301 56.287 0.181 0.000 0.927 169 K CB -0.252 32.321 32.500 0.120 0.000 0.712 169 K HN 0.407 nan 8.250 nan 0.000 0.441 170 D N 0.082 120.565 120.400 0.139 0.000 2.312 170 D HA -0.096 4.543 4.640 -0.001 0.000 0.211 170 D C 1.854 178.248 176.300 0.156 0.000 0.964 170 D CA 1.194 55.268 54.000 0.125 0.000 0.877 170 D CB 0.042 40.902 40.800 0.101 0.000 0.924 170 D HN 0.344 nan 8.370 nan 0.000 0.515 171 S N -1.294 114.543 115.700 0.228 0.000 2.481 171 S HA -0.021 4.448 4.470 -0.001 0.000 0.231 171 S C 1.061 175.786 174.600 0.209 0.000 0.996 171 S CA 0.378 58.729 58.200 0.252 0.000 0.942 171 S CB 0.235 63.693 63.200 0.430 0.000 0.768 171 S HN 0.112 nan 8.310 nan 0.000 0.520 172 T N -0.318 114.361 114.554 0.208 0.000 2.883 172 T HA 0.504 4.854 4.350 -0.001 0.000 0.301 172 T C -0.027 174.736 174.700 0.106 0.000 1.158 172 T CA -0.865 61.330 62.100 0.158 0.000 1.007 172 T CB 1.712 70.694 68.868 0.190 0.000 1.186 172 T HN 0.121 nan 8.240 nan 0.000 0.499 173 R N 1.491 122.029 120.500 0.064 0.000 2.290 173 R HA 0.356 4.695 4.340 -0.001 0.000 0.197 173 R C 0.478 176.777 176.300 -0.002 0.000 0.913 173 R CA -0.038 56.080 56.100 0.031 0.000 1.040 173 R CB 0.146 30.456 30.300 0.017 0.000 0.992 173 R HN 0.556 nan 8.270 nan 0.000 0.500 174 I N 2.450 123.011 120.570 -0.015 0.000 2.618 174 I HA -0.052 4.118 4.170 -0.001 0.000 0.284 174 I C 0.951 177.024 176.117 -0.073 0.000 1.146 174 I CA 0.116 61.351 61.300 -0.107 0.000 1.425 174 I CB 0.330 38.195 38.000 -0.225 0.000 1.383 174 I HN 0.014 nan 8.210 nan 0.000 0.562 175 R N 7.158 127.599 120.500 -0.098 0.000 2.522 175 R HA 0.257 4.596 4.340 -0.001 0.000 0.284 175 R C -0.908 175.381 176.300 -0.018 0.000 1.032 175 R CA 0.111 56.182 56.100 -0.048 0.000 1.049 175 R CB 0.327 30.590 30.300 -0.063 0.000 0.956 175 R HN 0.540 nan 8.270 nan 0.000 0.422 176 I N 3.640 124.246 120.570 0.060 0.000 2.474 176 I HA 0.212 4.381 4.170 -0.001 0.000 0.294 176 I C 0.681 176.874 176.117 0.127 0.000 1.005 176 I CA -0.682 60.704 61.300 0.143 0.000 1.113 176 I CB 2.136 40.274 38.000 0.230 0.000 1.289 176 I HN 0.723 nan 8.210 nan 0.000 0.436 177 T N -0.609 114.031 114.554 0.144 0.000 2.922 177 T HA 0.287 4.636 4.350 -0.001 0.000 0.281 177 T C 0.483 175.263 174.700 0.133 0.000 1.005 177 T CA -0.674 61.489 62.100 0.105 0.000 0.982 177 T CB 1.472 70.382 68.868 0.070 0.000 1.158 177 T HN 0.466 nan 8.240 nan 0.000 0.566 178 D N 0.351 120.804 120.400 0.089 0.000 2.363 178 D HA 0.005 4.644 4.640 -0.001 0.000 0.220 178 D C 0.796 177.152 176.300 0.094 0.000 0.994 178 D CA 0.384 54.435 54.000 0.084 0.000 0.890 178 D CB -0.061 40.755 40.800 0.026 0.000 0.906 178 D HN 0.443 nan 8.370 nan 0.000 0.530 179 N N 0.688 119.452 118.700 0.107 0.000 2.362 179 N HA 0.072 4.811 4.740 -0.001 0.000 0.204 179 N C 0.349 176.008 175.510 0.247 0.000 1.166 179 N CA 0.205 53.336 53.050 0.134 0.000 0.831 179 N CB 0.387 38.906 38.487 0.053 0.000 1.008 179 N HN 0.396 nan 8.380 nan 0.000 0.472 180 M N -1.011 118.764 119.600 0.291 0.000 2.569 180 M HA 0.587 5.066 4.480 -0.001 0.000 0.279 180 M C -1.421 175.064 176.300 0.308 0.000 1.253 180 M CA -1.148 54.311 55.300 0.265 0.000 0.867 180 M CB 2.334 35.110 32.600 0.293 0.000 1.727 180 M HN -0.137 nan 8.290 nan 0.000 0.467 181 F N 0.044 120.046 119.950 0.087 0.000 2.664 181 F HA 0.937 5.463 4.527 -0.001 0.000 0.317 181 F C -1.094 174.531 175.800 -0.291 0.000 1.108 181 F CA -1.232 56.715 58.000 -0.088 0.000 0.957 181 F CB 1.063 39.951 39.000 -0.187 0.000 1.365 181 F HN 1.064 nan 8.300 nan 0.000 0.475 182 c N 1.602 120.027 118.600 -0.293 0.000 2.707 182 c HA 1.016 5.585 4.570 -0.001 0.000 0.313 182 c C -0.610 173.303 174.090 -0.295 0.000 1.209 182 c CA -0.072 55.866 56.329 -0.652 0.000 1.635 182 c CB 0.698 42.375 42.510 -1.388 0.000 2.206 182 c HN 1.500 nan 8.230 nan 0.000 0.485 183 A N 1.929 124.646 122.820 -0.172 0.000 2.449 183 A HA 0.770 5.089 4.320 -0.001 0.000 0.302 183 A C -1.575 176.059 177.584 0.083 0.000 1.048 183 A CA -0.435 51.563 52.037 -0.064 0.000 0.708 183 A CB 0.760 19.736 19.000 -0.039 0.000 1.274 183 A HN 0.897 nan 8.150 nan 0.000 0.410 184 Y N 0.867 121.301 120.300 0.224 0.000 2.304 184 Y HA 0.345 4.894 4.550 -0.001 0.000 0.327 184 Y C 1.527 177.554 175.900 0.212 0.000 1.209 184 Y CA 0.068 58.279 58.100 0.185 0.000 1.299 184 Y CB 1.419 39.942 38.460 0.105 0.000 1.249 184 Y HN 0.794 nan 8.280 nan 0.000 0.519 185 K N 1.991 122.627 120.400 0.394 0.000 2.444 185 K HA 0.043 4.362 4.320 -0.001 0.000 0.193 185 K C -0.300 176.398 176.600 0.163 0.000 1.024 185 K CA 0.161 56.610 56.287 0.270 0.000 1.077 185 K CB 0.018 32.674 32.500 0.260 0.000 0.833 185 K HN 0.670 nan 8.250 nan 0.000 0.517 186 K N 1.028 121.193 120.400 -0.391 0.000 4.127 186 K HA -0.257 4.062 4.320 -0.001 0.000 0.554 186 K C -0.425 175.996 176.600 -0.298 0.000 2.533 186 K CA 1.187 57.134 56.287 -0.567 0.000 1.971 186 K CB -0.083 31.617 32.500 -1.333 0.000 1.601 186 K HN 0.287 nan 8.250 nan 0.000 0.443 187 R N -0.253 120.225 120.500 -0.037 0.000 3.029 187 R HA 0.782 5.121 4.340 -0.001 0.000 0.239 187 R C -0.207 176.255 176.300 0.270 0.000 1.351 187 R CA -0.645 55.549 56.100 0.158 0.000 1.052 187 R CB 2.049 32.393 30.300 0.074 0.000 1.354 187 R HN 0.846 nan 8.270 nan 0.000 0.499 188 G N 0.847 109.770 108.800 0.206 0.000 2.435 188 G HA2 0.256 4.215 3.960 -0.001 0.000 0.603 188 G HA3 0.256 4.215 3.960 -0.001 0.000 0.603 188 G C -2.039 172.953 174.900 0.154 0.000 1.496 188 G CA -0.654 44.552 45.100 0.177 0.000 0.896 188 G HN 0.594 nan 8.290 nan 0.000 0.657 189 D N -0.421 120.055 120.400 0.126 0.000 2.728 189 D HA 0.724 5.363 4.640 -0.001 0.000 0.249 189 D C 0.162 176.530 176.300 0.113 0.000 1.225 189 D CA 0.661 54.736 54.000 0.126 0.000 0.748 189 D CB 1.459 42.315 40.800 0.093 0.000 1.326 189 D HN 1.281 nan 8.370 nan 0.000 0.426 190 A N 0.382 123.272 122.820 0.117 0.000 2.271 190 A HA 0.753 5.072 4.320 -0.001 0.000 0.288 190 A C 0.014 177.637 177.584 0.066 0.000 1.094 190 A CA -0.201 51.893 52.037 0.096 0.000 0.828 190 A CB 0.831 19.889 19.000 0.097 0.000 1.091 190 A HN 0.691 nan 8.150 nan 0.000 0.493 191 c N -0.936 117.707 118.600 0.072 0.000 3.311 191 c HA 0.556 5.125 4.570 -0.001 0.000 0.366 191 c C -0.048 174.094 174.090 0.086 0.000 1.694 191 c CA -0.486 55.886 56.329 0.071 0.000 1.244 191 c CB 0.935 43.485 42.510 0.068 0.000 2.038 191 c HN 1.022 nan 8.230 nan 0.000 0.436 192 E N 0.095 120.346 120.200 0.085 0.000 2.585 192 E HA 0.358 4.707 4.350 -0.001 0.000 0.252 192 E C 0.932 177.594 176.600 0.104 0.000 0.981 192 E CA 1.475 57.932 56.400 0.095 0.000 0.943 192 E CB -0.139 29.606 29.700 0.076 0.000 0.923 192 E HN 1.283 nan 8.360 nan 0.000 0.486 193 G N 4.490 113.362 108.800 0.120 0.000 2.218 193 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.216 193 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.216 193 G C 0.609 175.605 174.900 0.160 0.000 0.994 193 G CA 0.204 45.384 45.100 0.133 0.000 0.637 193 G HN 0.655 nan 8.290 nan 0.000 0.505 194 D N 1.084 121.569 120.400 0.143 0.000 2.346 194 D HA 0.374 5.013 4.640 -0.001 0.000 0.206 194 D C 1.858 178.240 176.300 0.136 0.000 1.001 194 D CA 0.864 54.948 54.000 0.140 0.000 0.871 194 D CB 0.011 40.879 40.800 0.113 0.000 0.943 194 D HN 0.835 nan 8.370 nan 0.000 0.518 195 A N 0.111 123.010 122.820 0.132 0.000 2.586 195 A HA 0.326 4.645 4.320 -0.001 0.000 0.231 195 A C 1.672 179.297 177.584 0.068 0.000 1.055 195 A CA 1.159 53.263 52.037 0.112 0.000 0.756 195 A CB -0.086 18.995 19.000 0.135 0.000 0.988 195 A HN 0.395 nan 8.150 nan 0.000 0.509 196 G N 1.076 109.913 108.800 0.062 0.000 2.320 196 G HA2 -0.038 3.922 3.960 -0.001 0.000 0.242 196 G HA3 -0.038 3.922 3.960 -0.001 0.000 0.242 196 G C 1.202 176.193 174.900 0.151 0.000 1.033 196 G CA 0.660 45.807 45.100 0.079 0.000 0.620 196 G HN 2.200 nan 8.290 nan 0.000 0.517 197 G N 1.647 110.548 108.800 0.170 0.000 2.664 197 G HA2 0.492 4.451 3.960 -0.001 0.000 0.242 197 G HA3 0.492 4.451 3.960 -0.001 0.000 0.242 197 G C -1.779 173.261 174.900 0.233 0.000 1.225 197 G CA 0.198 45.414 45.100 0.194 0.000 0.849 197 G HN 0.490 nan 8.290 nan 0.000 0.581 198 P HA 0.303 nan 4.420 nan 0.000 0.286 198 P C -1.389 176.080 177.300 0.280 0.000 1.261 198 P CA -0.609 62.645 63.100 0.257 0.000 0.821 198 P CB 1.561 33.384 31.700 0.205 0.000 1.013 199 F N 4.590 124.636 119.950 0.160 0.000 2.332 199 F HA 0.370 4.896 4.527 -0.002 0.000 0.368 199 F C -0.412 175.443 175.800 0.091 0.000 1.110 199 F CA -0.587 57.460 58.000 0.078 0.000 1.087 199 F CB 0.635 39.602 39.000 -0.057 0.000 1.235 199 F HN 0.151 nan 8.300 nan 0.000 0.470 200 V N 4.447 124.279 119.914 -0.137 0.000 2.881 200 V HA 0.708 4.827 4.120 -0.001 0.000 0.316 200 V C -0.638 175.472 176.094 0.027 0.000 1.070 200 V CA -0.912 61.413 62.300 0.041 0.000 0.976 200 V CB 2.056 33.967 31.823 0.147 0.000 1.038 200 V HN 0.804 nan 8.190 nan 0.000 0.446 201 M N 2.489 122.177 119.600 0.147 0.000 2.446 201 M HA 0.506 4.985 4.480 -0.001 0.000 0.294 201 M C -0.935 175.288 176.300 -0.127 0.000 1.158 201 M CA -0.560 54.751 55.300 0.019 0.000 0.899 201 M CB 2.717 35.312 32.600 -0.007 0.000 1.687 201 M HN 0.801 nan 8.290 nan 0.000 0.455 202 K N 1.483 121.585 120.400 -0.498 0.000 2.267 202 K HA 0.327 4.646 4.320 -0.001 0.000 0.282 202 K C 0.376 176.731 176.600 -0.408 0.000 1.078 202 K CA -0.127 55.655 56.287 -0.841 0.000 0.903 202 K CB 1.319 33.007 32.500 -1.353 0.000 1.111 202 K HN 0.740 nan 8.250 nan 0.000 0.475 203 S N 4.085 119.657 115.700 -0.214 0.000 2.118 203 S HA -0.174 4.295 4.470 -0.001 0.000 0.160 203 S C 0.735 175.231 174.600 -0.174 0.000 1.407 203 S CA 1.439 59.555 58.200 -0.140 0.000 2.425 203 S CB -0.274 62.943 63.200 0.029 0.000 0.270 203 S HN 1.018 nan 8.310 nan 0.000 0.349 204 N N 1.363 120.053 118.700 -0.017 0.000 2.231 204 N HA -0.324 4.416 4.740 -0.001 0.000 0.232 204 N C 0.191 175.689 175.510 -0.019 0.000 1.357 204 N CA 1.823 54.874 53.050 0.002 0.000 0.795 204 N CB -2.326 36.189 38.487 0.048 0.000 1.266 204 N HN 0.804 nan 8.380 nan 0.000 0.616 205 N N -2.148 116.515 118.700 -0.063 0.000 2.753 205 N HA -0.240 4.499 4.740 -0.001 0.000 0.251 205 N C -1.092 174.333 175.510 -0.140 0.000 1.097 205 N CA 1.422 54.405 53.050 -0.112 0.000 0.786 205 N CB -0.601 37.847 38.487 -0.065 0.000 1.137 205 N HN 0.703 nan 8.380 nan 0.000 0.566 206 R N -0.988 119.443 120.500 -0.114 0.000 2.720 206 R HA 0.433 4.772 4.340 -0.001 0.000 0.272 206 R C -0.559 175.582 176.300 -0.265 0.000 0.991 206 R CA -0.580 55.432 56.100 -0.146 0.000 1.010 206 R CB 0.632 30.822 30.300 -0.184 0.000 1.141 206 R HN 0.105 nan 8.270 nan 0.000 0.494 207 W N 1.238 122.412 121.300 -0.211 0.000 2.338 207 W HA 0.299 4.958 4.660 -0.001 0.000 0.307 207 W C -0.539 175.692 176.519 -0.479 0.000 1.167 207 W CA -0.036 57.156 57.345 -0.256 0.000 1.208 207 W CB 0.524 29.790 29.460 -0.323 0.000 1.228 207 W HN 0.378 nan 8.180 nan 0.000 0.499 208 Y N 1.189 121.463 120.300 -0.044 0.000 2.429 208 Y HA 0.243 4.792 4.550 -0.001 0.000 0.342 208 Y C 0.150 176.018 175.900 -0.052 0.000 1.004 208 Y CA -1.379 56.675 58.100 -0.077 0.000 1.075 208 Y CB 1.830 40.255 38.460 -0.059 0.000 1.214 208 Y HN 0.303 nan 8.280 nan 0.000 0.455 209 Q N 3.163 123.019 119.800 0.093 0.000 2.377 209 Q HA 0.216 4.556 4.340 -0.001 0.000 0.249 209 Q C -0.003 176.123 176.000 0.209 0.000 1.005 209 Q CA -0.419 55.451 55.803 0.111 0.000 0.912 209 Q CB 0.630 29.404 28.738 0.060 0.000 1.223 209 Q HN 0.759 nan 8.270 nan 0.000 0.459 210 M N 1.862 121.619 119.600 0.262 0.000 2.394 210 M HA 0.265 4.744 4.480 -0.001 0.000 0.266 210 M C 0.799 177.288 176.300 0.315 0.000 1.098 210 M CA 0.709 56.135 55.300 0.209 0.000 1.149 210 M CB -0.145 32.523 32.600 0.112 0.000 1.369 210 M HN 0.588 nan 8.290 nan 0.000 0.450 211 G N -0.095 108.986 108.800 0.468 0.000 2.766 211 G HA2 0.735 4.694 3.960 -0.001 0.000 0.288 211 G HA3 0.735 4.694 3.960 -0.001 0.000 0.288 211 G C -1.469 173.662 174.900 0.385 0.000 1.408 211 G CA -0.623 44.744 45.100 0.445 0.000 0.852 211 G HN 0.133 nan 8.290 nan 0.000 0.487 212 I N 0.495 121.256 120.570 0.319 0.000 2.466 212 I HA 0.267 4.436 4.170 -0.001 0.000 0.289 212 I C -0.050 176.227 176.117 0.268 0.000 1.026 212 I CA -1.040 60.433 61.300 0.289 0.000 1.078 212 I CB 2.338 40.461 38.000 0.205 0.000 1.249 212 I HN 0.123 nan 8.210 nan 0.000 0.429 213 V N 5.112 125.189 119.914 0.271 0.000 2.509 213 V HA -0.047 4.073 4.120 -0.001 0.000 0.297 213 V C 0.855 176.953 176.094 0.007 0.000 1.014 213 V CA 0.868 63.177 62.300 0.015 0.000 1.127 213 V CB 0.799 32.679 31.823 0.096 0.000 0.925 213 V HN 0.987 nan 8.190 nan 0.000 0.480 214 S N 5.357 120.988 115.700 -0.115 0.000 3.200 214 S HA 0.356 4.826 4.470 -0.001 0.000 0.209 214 S C 0.108 174.862 174.600 0.257 0.000 0.869 214 S CA 0.032 58.339 58.200 0.179 0.000 0.820 214 S CB 0.469 63.799 63.200 0.216 0.000 0.834 214 S HN 0.859 nan 8.310 nan 0.000 0.622 215 W N 0.179 121.440 121.300 -0.064 0.000 3.069 215 W HA 0.694 5.353 4.660 -0.002 0.000 0.390 215 W C -0.189 176.326 176.519 -0.006 0.000 1.130 215 W CA -0.395 56.910 57.345 -0.067 0.000 1.138 215 W CB 0.285 29.672 29.460 -0.122 0.000 1.497 215 W HN 0.656 nan 8.180 nan 0.000 0.600 216 G N -0.025 108.986 108.800 0.352 0.000 2.320 216 G HA2 0.399 4.358 3.960 -0.001 0.000 0.296 216 G HA3 0.399 4.358 3.960 -0.001 0.000 0.296 216 G C -2.104 172.988 174.900 0.321 0.000 1.306 216 G CA -0.855 44.364 45.100 0.197 0.000 0.836 216 G HN 0.524 nan 8.290 nan 0.000 0.517 220 c N 0.671 119.298 118.600 0.045 0.000 3.359 220 c HA 0.801 5.370 4.570 -0.001 0.000 0.194 220 c C 0.159 174.272 174.090 0.038 0.000 1.659 220 c CA -0.538 55.818 56.329 0.045 0.000 1.338 220 c CB -1.391 41.149 42.510 0.050 0.000 2.109 220 c HN 0.587 nan 8.230 nan 0.000 0.518 221 R N 0.653 121.149 120.500 -0.006 0.000 3.737 221 R HA 0.126 4.465 4.340 -0.001 0.000 0.240 221 R C -1.963 174.302 176.300 -0.058 0.000 1.044 221 R CA -0.606 55.483 56.100 -0.018 0.000 1.164 221 R CB 0.795 31.089 30.300 -0.009 0.000 1.244 221 R HN 0.283 nan 8.270 nan 0.000 0.537 222 D N 0.996 121.370 120.400 -0.043 0.000 2.525 222 D HA 0.140 4.779 4.640 -0.001 0.000 0.235 222 D C 1.464 177.705 176.300 -0.099 0.000 1.137 222 D CA 2.308 56.272 54.000 -0.060 0.000 0.868 222 D CB 0.973 41.758 40.800 -0.024 0.000 1.180 222 D HN 0.799 nan 8.370 nan 0.000 0.465 223 G N 1.716 110.414 108.800 -0.171 0.000 2.253 223 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.251 223 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.251 223 G C 0.367 175.057 174.900 -0.351 0.000 0.998 223 G CA 0.185 45.170 45.100 -0.191 0.000 0.621 223 G HN 0.449 nan 8.290 nan 0.000 0.524 224 K N -0.122 120.055 120.400 -0.372 0.000 2.123 224 K HA 0.768 5.087 4.320 -0.001 0.000 0.248 224 K C -0.806 175.450 176.600 -0.574 0.000 0.969 224 K CA -0.610 55.492 56.287 -0.308 0.000 0.882 224 K CB 1.357 33.816 32.500 -0.069 0.000 1.080 224 K HN 0.259 nan 8.250 nan 0.000 0.441 225 Y N -1.399 118.931 120.300 0.050 0.000 2.576 225 Y HA 0.444 4.993 4.550 -0.002 0.000 0.346 225 Y C 0.821 176.638 175.900 -0.138 0.000 1.018 225 Y CA -1.060 56.996 58.100 -0.074 0.000 1.050 225 Y CB 1.859 40.196 38.460 -0.207 0.000 1.280 225 Y HN 0.705 nan 8.280 nan 0.000 0.474 226 G N 0.808 109.598 108.800 -0.017 0.000 2.476 226 G HA2 0.479 4.439 3.960 -0.001 0.000 0.269 226 G HA3 0.479 4.439 3.960 -0.001 0.000 0.269 226 G C -1.541 173.026 174.900 -0.554 0.000 1.195 226 G CA -0.167 44.822 45.100 -0.186 0.000 0.843 226 G HN 0.315 nan 8.290 nan 0.000 0.545 227 F N -0.195 119.231 119.950 -0.874 0.000 2.508 227 F HA 0.593 5.119 4.527 -0.002 0.000 0.325 227 F C -0.549 174.616 175.800 -1.058 0.000 1.090 227 F CA -0.481 56.936 58.000 -0.972 0.000 0.945 227 F CB 2.234 40.278 39.000 -1.594 0.000 1.156 227 F HN 0.315 nan 8.300 nan 0.000 0.463 228 Y N -0.335 119.548 120.300 -0.695 0.000 2.512 228 Y HA 0.428 4.977 4.550 -0.002 0.000 0.348 228 Y C 0.071 175.670 175.900 -0.502 0.000 0.990 228 Y CA -1.470 56.216 58.100 -0.690 0.000 1.033 228 Y CB 1.639 39.370 38.460 -1.214 0.000 1.259 228 Y HN 0.378 nan 8.280 nan 0.000 0.461 229 T N 2.490 117.032 114.554 -0.019 0.000 2.834 229 T HA -0.025 4.325 4.350 -0.001 0.000 0.298 229 T C -0.154 174.682 174.700 0.227 0.000 0.966 229 T CA -0.131 62.042 62.100 0.122 0.000 1.141 229 T CB -0.245 68.715 68.868 0.153 0.000 0.905 229 T HN 0.460 nan 8.240 nan 0.000 0.535 230 H N 4.838 124.047 119.070 0.232 0.000 3.291 230 H HA 0.105 4.660 4.556 -0.001 0.000 0.256 230 H C 1.117 176.615 175.328 0.283 0.000 1.315 230 H CA -0.499 55.778 56.048 0.381 0.000 1.521 230 H CB -0.218 29.739 29.762 0.325 0.000 1.621 230 H HN 0.402 nan 8.280 nan 0.000 0.498 231 V N 5.901 126.079 119.914 0.440 0.000 2.282 231 V HA -0.321 3.798 4.120 -0.001 0.000 0.249 231 V C 2.244 178.564 176.094 0.378 0.000 1.057 231 V CA 2.032 64.549 62.300 0.362 0.000 1.032 231 V CB -0.933 31.073 31.823 0.305 0.000 0.645 231 V HN 0.593 nan 8.190 nan 0.000 0.447 232 F N 1.426 121.592 119.950 0.360 0.000 2.095 232 F HA -0.170 4.356 4.527 -0.001 0.000 0.298 232 F C 2.622 178.537 175.800 0.191 0.000 1.104 232 F CA 1.661 59.818 58.000 0.262 0.000 1.232 232 F CB -0.377 38.775 39.000 0.254 0.000 0.987 232 F HN -0.024 nan 8.300 nan 0.000 0.475 233 R N 0.466 120.971 120.500 0.008 0.000 2.139 233 R HA -0.117 4.222 4.340 -0.001 0.000 0.243 233 R C 1.797 178.020 176.300 -0.129 0.000 1.145 233 R CA 1.450 57.414 56.100 -0.226 0.000 0.976 233 R CB -0.913 29.237 30.300 -0.251 0.000 0.866 233 R HN 0.394 nan 8.270 nan 0.000 0.449 234 L N 0.366 121.603 121.223 0.023 0.000 2.700 234 L HA 0.176 4.515 4.340 -0.001 0.000 0.234 234 L C 2.068 179.038 176.870 0.167 0.000 1.156 234 L CA -0.089 54.840 54.840 0.150 0.000 0.946 234 L CB -0.017 42.182 42.059 0.232 0.000 1.216 234 L HN 0.009 nan 8.230 nan 0.000 0.493 235 K N 1.765 122.146 120.400 -0.032 0.000 2.147 235 K HA -0.210 4.109 4.320 -0.001 0.000 0.205 235 K C 2.474 179.047 176.600 -0.044 0.000 1.049 235 K CA 1.678 57.940 56.287 -0.042 0.000 0.936 235 K CB 0.123 32.530 32.500 -0.155 0.000 0.722 235 K HN 0.304 nan 8.250 nan 0.000 0.446 236 K N 0.570 120.938 120.400 -0.054 0.000 2.009 236 K HA -0.214 4.105 4.320 -0.001 0.000 0.210 236 K C 1.548 178.153 176.600 0.008 0.000 1.049 236 K CA 1.726 57.996 56.287 -0.028 0.000 0.929 236 K CB -1.615 30.879 32.500 -0.010 0.000 0.714 236 K HN 0.581 nan 8.250 nan 0.000 0.440 237 W N 0.898 122.161 121.300 -0.061 0.000 2.338 237 W HA -0.110 4.549 4.660 -0.002 0.000 0.304 237 W C 1.731 178.185 176.519 -0.108 0.000 1.212 237 W CA 1.778 59.075 57.345 -0.081 0.000 1.264 237 W CB -0.117 29.308 29.460 -0.058 0.000 1.142 237 W HN 0.262 nan 8.180 nan 0.000 0.512 238 I N 0.441 120.884 120.570 -0.211 0.000 2.208 238 I HA -0.376 3.793 4.170 -0.001 0.000 0.245 238 I C 2.684 178.483 176.117 -0.530 0.000 1.097 238 I CA 2.095 63.111 61.300 -0.475 0.000 1.363 238 I CB -0.829 37.081 38.000 -0.151 0.000 1.051 238 I HN 0.177 nan 8.210 nan 0.000 0.413 239 Q N 1.579 121.183 119.800 -0.326 0.000 2.084 239 Q HA -0.277 4.063 4.340 -0.001 0.000 0.202 239 Q C 2.274 178.086 176.000 -0.313 0.000 0.978 239 Q CA 1.800 57.434 55.803 -0.281 0.000 0.844 239 Q CB -0.061 28.581 28.738 -0.161 0.000 0.898 239 Q HN 0.350 nan 8.270 nan 0.000 0.426 240 K N -0.249 119.968 120.400 -0.305 0.000 2.032 240 K HA -0.168 4.151 4.320 -0.001 0.000 0.209 240 K C 1.972 178.382 176.600 -0.316 0.000 1.048 240 K CA 1.719 57.849 56.287 -0.260 0.000 0.927 240 K CB -0.117 32.262 32.500 -0.202 0.000 0.712 240 K HN 0.153 nan 8.250 nan 0.000 0.441 241 V N 1.683 121.271 119.914 -0.543 0.000 2.261 241 V HA -0.274 3.846 4.120 -0.001 0.000 0.246 241 V C 2.336 178.160 176.094 -0.449 0.000 1.047 241 V CA 2.008 63.988 62.300 -0.534 0.000 1.015 241 V CB -0.353 30.817 31.823 -1.088 0.000 0.642 241 V HN 0.344 nan 8.190 nan 0.000 0.446 242 I N 0.278 120.404 120.570 -0.739 0.000 2.264 242 I HA -0.258 3.911 4.170 -0.001 0.000 0.248 242 I C 2.162 178.146 176.117 -0.223 0.000 1.111 242 I CA 1.663 62.519 61.300 -0.741 0.000 1.382 242 I CB -0.506 36.946 38.000 -0.913 0.000 1.060 242 I HN 0.364 nan 8.210 nan 0.000 0.418 243 D N 0.726 120.998 120.400 -0.214 0.000 2.103 243 D HA -0.161 4.478 4.640 -0.001 0.000 0.199 243 D C 2.559 178.783 176.300 -0.127 0.000 0.978 243 D CA 1.665 55.590 54.000 -0.125 0.000 0.829 243 D CB -0.578 40.142 40.800 -0.133 0.000 0.981 243 D HN 0.386 nan 8.370 nan 0.000 0.464 244 Q N 0.098 119.770 119.800 -0.215 0.000 2.084 244 Q HA -0.103 4.236 4.340 -0.001 0.000 0.202 244 Q C 1.785 177.454 176.000 -0.552 0.000 0.978 244 Q CA 1.476 57.013 55.803 -0.445 0.000 0.844 244 Q CB -1.143 27.187 28.738 -0.680 0.000 0.898 244 Q HN 0.466 nan 8.270 nan 0.000 0.426 245 F N -0.439 119.496 119.950 -0.025 0.000 2.653 245 F HA 0.475 5.001 4.527 -0.002 0.000 0.304 245 F C 1.493 177.430 175.800 0.228 0.000 1.092 245 F CA -0.766 57.299 58.000 0.108 0.000 1.279 245 F CB 0.336 39.411 39.000 0.124 0.000 1.044 245 F HN 0.334 nan 8.300 nan 0.000 0.564 246 G N 0.000 109.005 108.800 0.342 0.000 5.446 246 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 246 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 246 G CA 0.000 45.328 45.100 0.379 0.000 0.502 246 G HN 0.000 nan 8.290 nan 0.000 0.925