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 1w7g_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 ETWXGQPSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAYK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRDGKY GFYTHVFRLK KWIQKVIDQF GE 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 0.000 176.139 176.117 0.037 0.000 1.063 16 I CA 0.000 61.324 61.300 0.039 0.000 1.566 16 I CB 0.000 38.004 38.000 0.007 0.000 1.214 17 V N 5.593 125.541 119.914 0.056 0.000 2.472 17 V HA 0.463 4.522 4.120 -0.102 0.000 0.290 17 V C 0.703 176.829 176.094 0.054 0.000 1.037 17 V CA -0.358 61.974 62.300 0.053 0.000 0.908 17 V CB 1.394 33.257 31.823 0.066 0.000 0.985 17 V HN 0.854 nan 8.190 nan 0.000 0.454 18 E N 1.650 121.873 120.200 0.040 0.000 2.513 18 E HA -0.180 4.109 4.350 -0.102 0.000 0.257 18 E C 0.471 177.096 176.600 0.041 0.000 1.098 18 E CA 0.995 57.418 56.400 0.039 0.000 0.752 18 E CB -1.166 28.565 29.700 0.052 0.000 1.324 18 E HN 1.007 nan 8.360 nan 0.000 0.403 19 G N -0.285 108.530 108.800 0.026 0.000 2.990 19 G HA2 0.747 4.646 3.960 -0.102 0.000 0.208 19 G HA3 0.747 4.646 3.960 -0.102 0.000 0.208 19 G C -0.122 174.779 174.900 0.002 0.000 1.334 19 G CA 0.346 45.457 45.100 0.018 0.000 1.024 19 G HN 0.374 nan 8.290 nan 0.000 0.574 20 S N -1.309 114.384 115.700 -0.011 0.000 2.638 20 S HA 0.511 4.919 4.470 -0.102 0.000 0.274 20 S C -1.752 172.828 174.600 -0.032 0.000 1.157 20 S CA -0.833 57.358 58.200 -0.016 0.000 0.826 20 S CB 1.912 65.109 63.200 -0.006 0.000 1.139 20 S HN 0.332 nan 8.310 nan 0.000 0.474 21 D N 1.665 122.050 120.400 -0.024 0.000 2.425 21 D HA 0.531 5.109 4.640 -0.102 0.000 0.247 21 D C 0.506 176.803 176.300 -0.005 0.000 1.147 21 D CA 0.426 54.411 54.000 -0.025 0.000 0.879 21 D CB 0.936 41.738 40.800 0.004 0.000 1.179 21 D HN 0.856 nan 8.370 nan 0.000 0.456 22 A N 2.923 125.737 122.820 -0.009 0.000 2.386 22 A HA 0.224 4.482 4.320 -0.102 0.000 0.248 22 A C 0.501 178.147 177.584 0.104 0.000 1.082 22 A CA -0.366 51.674 52.037 0.006 0.000 0.789 22 A CB 0.330 19.300 19.000 -0.050 0.000 1.025 22 A HN 0.554 nan 8.150 nan 0.000 0.490 23 E N 0.488 120.690 120.200 0.002 0.000 2.318 23 E HA 0.276 4.564 4.350 -0.102 0.000 0.265 23 E C -0.335 176.193 176.600 -0.119 0.000 1.069 23 E CA -0.739 55.637 56.400 -0.039 0.000 0.893 23 E CB 0.640 30.306 29.700 -0.058 0.000 1.076 23 E HN 0.464 nan 8.360 nan 0.000 0.414 24 I N 1.932 122.374 120.570 -0.213 0.000 2.668 24 I HA -0.027 4.082 4.170 -0.102 0.000 0.285 24 I C 1.473 177.520 176.117 -0.116 0.000 1.168 24 I CA 1.043 62.186 61.300 -0.262 0.000 1.424 24 I CB -0.548 37.331 38.000 -0.202 0.000 1.377 24 I HN 0.919 nan 8.210 nan 0.000 0.560 25 G N 5.535 114.291 108.800 -0.072 0.000 2.155 25 G HA2 -0.360 3.539 3.960 -0.102 0.000 0.257 25 G HA3 -0.360 3.539 3.960 -0.102 0.000 0.257 25 G C 1.000 175.739 174.900 -0.267 0.000 0.983 25 G CA 0.668 45.700 45.100 -0.113 0.000 0.676 25 G HN 0.641 nan 8.290 nan 0.000 0.528 26 M N -0.045 119.396 119.600 -0.265 0.000 2.229 26 M HA 0.203 4.622 4.480 -0.102 0.000 0.264 26 M C 1.451 177.386 176.300 -0.610 0.000 1.063 26 M CA 2.000 57.091 55.300 -0.348 0.000 1.114 26 M CB 0.255 32.714 32.600 -0.236 0.000 1.387 26 M HN 0.385 nan 8.290 nan 0.000 0.420 27 S N 0.450 115.757 115.700 -0.654 0.000 2.235 27 S HA 0.338 4.746 4.470 -0.102 0.000 0.152 27 S C -1.964 172.028 174.600 -1.013 0.000 1.649 27 S CA -1.307 56.264 58.200 -1.048 0.000 1.277 27 S CB 0.559 63.403 63.200 -0.594 0.000 1.299 27 S HN 0.234 nan 8.310 nan 0.000 0.388 28 P HA -0.004 nan 4.420 nan 0.000 0.231 28 P C 0.621 177.745 177.300 -0.292 0.000 1.158 28 P CA 0.559 63.353 63.100 -0.510 0.000 0.763 28 P CB -0.309 31.165 31.700 -0.377 0.000 0.805 29 W N -1.071 120.221 121.300 -0.013 0.000 3.278 29 W HA 0.434 5.038 4.660 -0.093 0.000 0.308 29 W C 0.607 177.156 176.519 0.050 0.000 1.253 29 W CA -0.703 56.649 57.345 0.010 0.000 1.759 29 W CB -1.405 28.050 29.460 -0.008 0.000 1.093 29 W HN -0.170 nan 8.180 nan 0.000 0.648 30 Q N 2.148 121.967 119.800 0.031 0.000 2.300 30 Q HA 0.304 4.583 4.340 -0.102 0.000 0.280 30 Q C -0.759 175.388 176.000 0.244 0.000 1.033 30 Q CA 0.300 56.175 55.803 0.121 0.000 0.903 30 Q CB 0.926 29.622 28.738 -0.069 0.000 1.195 30 Q HN 0.115 nan 8.270 nan 0.000 0.386 31 V N 5.560 125.654 119.914 0.300 0.000 2.735 31 V HA 0.445 4.504 4.120 -0.102 0.000 0.310 31 V C -0.468 175.863 176.094 0.395 0.000 1.061 31 V CA -0.854 61.631 62.300 0.309 0.000 0.913 31 V CB 1.950 33.916 31.823 0.238 0.000 1.005 31 V HN 0.928 nan 8.190 nan 0.000 0.428 32 M N 5.271 125.057 119.600 0.310 0.000 2.149 32 M HA 0.559 4.978 4.480 -0.102 0.000 0.342 32 M C -1.546 174.862 176.300 0.179 0.000 1.068 32 M CA -0.561 54.883 55.300 0.240 0.000 0.991 32 M CB 1.030 33.555 32.600 -0.125 0.000 1.596 32 M HN 0.535 nan 8.290 nan 0.000 0.439 33 L N 5.896 127.235 121.223 0.193 0.000 2.278 33 L HA 0.389 4.668 4.340 -0.102 0.000 0.287 33 L C -1.063 175.922 176.870 0.192 0.000 1.072 33 L CA -0.195 54.742 54.840 0.161 0.000 0.819 33 L CB 0.532 42.661 42.059 0.118 0.000 1.176 33 L HN 0.673 nan 8.230 nan 0.000 0.435 34 F N 4.203 124.155 119.950 0.004 0.000 2.467 34 F HA 0.467 4.944 4.527 -0.083 0.000 0.336 34 F C 0.600 176.393 175.800 -0.011 0.000 1.123 34 F CA -0.587 57.403 58.000 -0.016 0.000 0.964 34 F CB 1.296 40.273 39.000 -0.037 0.000 1.136 34 F HN 0.448 nan 8.300 nan 0.000 0.447 35 R N 2.072 122.281 120.500 -0.485 0.000 2.650 35 R HA 0.299 4.578 4.340 -0.102 0.000 0.232 35 R C -0.308 175.741 176.300 -0.419 0.000 1.247 35 R CA -0.448 55.443 56.100 -0.348 0.000 1.061 35 R CB 0.696 30.814 30.300 -0.304 0.000 1.279 35 R HN 0.619 nan 8.270 nan 0.000 0.549 36 S N 1.534 117.171 115.700 -0.106 0.000 2.488 36 S HA 0.196 4.604 4.470 -0.102 0.000 0.278 36 S C -1.904 172.643 174.600 -0.089 0.000 1.259 36 S CA -1.447 56.701 58.200 -0.086 0.000 1.061 36 S CB 0.348 63.519 63.200 -0.048 0.000 0.910 36 S HN 0.379 nan 8.310 nan 0.000 0.491 37 P HA 0.126 nan 4.420 nan 0.000 0.275 37 P C -0.894 176.294 177.300 -0.187 0.000 1.228 37 P CA -0.445 62.595 63.100 -0.100 0.000 0.786 37 P CB 0.439 32.096 31.700 -0.072 0.000 0.927 38 Q N 1.915 121.614 119.800 -0.167 0.000 2.257 38 Q HA 0.080 4.358 4.340 -0.102 0.000 0.273 38 Q C 0.252 176.014 176.000 -0.396 0.000 1.153 38 Q CA 0.718 56.327 55.803 -0.323 0.000 0.922 38 Q CB 0.140 28.924 28.738 0.075 0.000 1.242 38 Q HN 0.531 nan 8.270 nan 0.000 0.409 39 E N 1.756 121.480 120.200 -0.793 0.000 2.416 39 E HA 0.381 4.670 4.350 -0.102 0.000 0.280 39 E C -1.433 174.921 176.600 -0.409 0.000 1.055 39 E CA -0.970 55.194 56.400 -0.393 0.000 0.825 39 E CB 0.806 30.398 29.700 -0.181 0.000 1.312 39 E HN 0.348 nan 8.360 nan 0.000 0.452 40 L N 2.051 123.241 121.223 -0.055 0.000 2.380 40 L HA 0.238 4.516 4.340 -0.102 0.000 0.273 40 L C 0.165 177.046 176.870 0.018 0.000 1.138 40 L CA -0.271 54.604 54.840 0.058 0.000 0.832 40 L CB 0.638 42.772 42.059 0.125 0.000 1.124 40 L HN 0.768 nan 8.230 nan 0.000 0.454 41 L N 3.134 124.377 121.223 0.033 0.000 2.717 41 L HA 0.561 4.840 4.340 -0.102 0.000 0.239 41 L C 0.180 177.093 176.870 0.071 0.000 1.086 41 L CA -0.040 54.817 54.840 0.029 0.000 0.897 41 L CB 0.280 42.331 42.059 -0.014 0.000 1.214 41 L HN 0.627 nan 8.230 nan 0.000 0.508 42 c N -1.112 117.554 118.600 0.110 0.000 3.165 42 c HA 0.678 5.187 4.570 -0.102 0.000 0.345 42 c C 0.402 174.606 174.090 0.190 0.000 1.367 42 c CA -0.567 55.837 56.329 0.125 0.000 1.205 42 c CB 1.044 43.587 42.510 0.055 0.000 1.447 42 c HN 0.603 nan 8.230 nan 0.000 0.451 43 G N 0.090 109.005 108.800 0.192 0.000 2.521 43 G HA2 0.948 4.847 3.960 -0.102 0.000 0.323 43 G HA3 0.948 4.847 3.960 -0.102 0.000 0.323 43 G C -0.622 174.396 174.900 0.196 0.000 1.211 43 G CA 0.400 45.643 45.100 0.239 0.000 0.979 43 G HN 1.783 nan 8.290 nan 0.000 0.490 44 A N -0.880 122.071 122.820 0.219 0.000 2.467 44 A HA 0.858 5.117 4.320 -0.102 0.000 0.301 44 A C -0.470 177.252 177.584 0.231 0.000 1.126 44 A CA 0.175 52.335 52.037 0.204 0.000 0.632 44 A CB 0.955 20.069 19.000 0.190 0.000 1.331 44 A HN 2.152 nan 8.150 nan 0.000 0.482 45 S N -0.227 115.612 115.700 0.231 0.000 2.564 45 S HA 0.694 5.103 4.470 -0.102 0.000 0.274 45 S C -1.221 173.525 174.600 0.244 0.000 1.124 45 S CA -0.676 57.679 58.200 0.258 0.000 0.869 45 S CB 1.683 65.025 63.200 0.237 0.000 1.105 45 S HN 1.694 nan 8.310 nan 0.000 0.472 46 L N 4.027 125.410 121.223 0.266 0.000 2.260 46 L HA 0.507 4.786 4.340 -0.102 0.000 0.289 46 L C 0.436 177.418 176.870 0.187 0.000 1.057 46 L CA -0.718 54.262 54.840 0.234 0.000 0.811 46 L CB 0.447 42.642 42.059 0.228 0.000 1.184 46 L HN 1.015 nan 8.230 nan 0.000 0.429 47 I N 1.660 122.343 120.570 0.189 0.000 4.057 47 I HA 0.264 4.372 4.170 -0.102 0.000 0.334 47 I C 0.418 176.625 176.117 0.150 0.000 1.308 47 I CA -0.001 61.378 61.300 0.131 0.000 1.125 47 I CB 0.411 38.485 38.000 0.124 0.000 1.034 47 I HN 0.586 nan 8.210 nan 0.000 0.401 48 S N 0.557 116.402 115.700 0.242 0.000 2.655 48 S HA 0.149 4.558 4.470 -0.102 0.000 0.266 48 S C -0.058 174.782 174.600 0.400 0.000 1.149 48 S CA -0.023 58.365 58.200 0.313 0.000 0.818 48 S CB 0.934 64.330 63.200 0.327 0.000 1.130 48 S HN 0.273 nan 8.310 nan 0.000 0.476 49 D N 0.038 120.667 120.400 0.383 0.000 2.371 49 D HA 0.002 4.581 4.640 -0.102 0.000 0.221 49 D C 1.051 177.413 176.300 0.103 0.000 0.986 49 D CA 0.570 54.691 54.000 0.201 0.000 0.899 49 D CB -0.201 40.514 40.800 -0.143 0.000 0.902 49 D HN 0.577 nan 8.370 nan 0.000 0.530 50 R N -1.971 118.593 120.500 0.108 0.000 2.539 50 R HA 0.190 4.469 4.340 -0.102 0.000 0.342 50 R C -0.645 175.493 176.300 -0.270 0.000 0.941 50 R CA -0.393 55.647 56.100 -0.100 0.000 1.146 50 R CB 0.560 30.738 30.300 -0.204 0.000 1.541 50 R HN 0.032 nan 8.270 nan 0.000 0.525 51 W N 0.726 122.088 121.300 0.105 0.000 2.632 51 W HA 0.519 5.118 4.660 -0.102 0.000 0.328 51 W C -0.515 176.075 176.519 0.118 0.000 1.044 51 W CA -0.689 56.716 57.345 0.101 0.000 1.225 51 W CB 1.781 31.282 29.460 0.068 0.000 1.396 51 W HN -0.356 nan 8.180 nan 0.000 0.499 52 V N 4.722 124.853 119.914 0.363 0.000 2.540 52 V HA 0.436 4.495 4.120 -0.102 0.000 0.302 52 V C -0.873 175.400 176.094 0.298 0.000 1.035 52 V CA -1.059 61.409 62.300 0.280 0.000 0.873 52 V CB 1.578 33.525 31.823 0.206 0.000 0.992 52 V HN 0.364 nan 8.190 nan 0.000 0.428 53 L N 4.399 125.776 121.223 0.258 0.000 2.317 53 L HA 0.903 5.182 4.340 -0.102 0.000 0.281 53 L C -0.028 176.970 176.870 0.213 0.000 1.024 53 L CA 0.942 55.931 54.840 0.247 0.000 0.810 53 L CB 1.915 44.108 42.059 0.224 0.000 1.240 53 L HN 0.860 nan 8.230 nan 0.000 0.427 54 T N 2.674 117.346 114.554 0.197 0.000 2.645 54 T HA 0.794 5.082 4.350 -0.102 0.000 0.300 54 T C -1.436 173.320 174.700 0.095 0.000 1.210 54 T CA -0.044 62.139 62.100 0.139 0.000 1.034 54 T CB 1.032 69.963 68.868 0.106 0.000 1.537 54 T HN 0.884 nan 8.240 nan 0.000 0.492 55 A N 0.559 123.384 122.820 0.008 0.000 2.310 55 A HA 0.734 4.993 4.320 -0.102 0.000 0.299 55 A C 1.461 178.938 177.584 -0.179 0.000 1.147 55 A CA 0.261 52.266 52.037 -0.054 0.000 0.818 55 A CB 0.368 19.313 19.000 -0.093 0.000 1.096 55 A HN 1.208 nan 8.150 nan 0.000 0.495 56 A N 1.263 123.929 122.820 -0.257 0.000 1.972 56 A HA -0.159 4.100 4.320 -0.102 0.000 0.219 56 A C 1.787 179.120 177.584 -0.419 0.000 1.169 56 A CA 1.782 53.527 52.037 -0.487 0.000 0.635 56 A CB -0.991 17.347 19.000 -1.103 0.000 0.810 56 A HN 1.097 nan 8.150 nan 0.000 0.446 57 H N -1.747 117.179 119.070 -0.241 0.000 2.545 57 H HA -0.069 4.425 4.556 -0.102 0.000 0.282 57 H C 1.775 177.123 175.328 0.033 0.000 1.020 57 H CA 1.360 57.432 56.048 0.039 0.000 1.243 57 H CB -0.804 29.064 29.762 0.177 0.000 1.377 57 H HN 0.417 nan 8.280 nan 0.000 0.581 58 c N 1.132 119.465 118.600 -0.444 0.000 2.446 58 c HA 0.194 4.702 4.570 -0.102 0.000 0.279 58 c C 1.532 175.564 174.090 -0.096 0.000 1.366 58 c CA -0.098 56.075 56.329 -0.261 0.000 1.763 58 c CB -0.652 41.720 42.510 -0.231 0.000 1.929 58 c HN 0.341 nan 8.230 nan 0.000 0.509 59 L N -0.588 120.583 121.223 -0.087 0.000 2.331 59 L HA 0.435 4.713 4.340 -0.102 0.000 0.268 59 L C 0.347 177.198 176.870 -0.033 0.000 1.015 59 L CA -0.037 54.776 54.840 -0.046 0.000 0.807 59 L CB 0.989 43.027 42.059 -0.036 0.000 1.293 59 L HN -0.096 nan 8.230 nan 0.000 0.451 60 T N -1.350 113.181 114.554 -0.038 0.000 2.944 60 T HA 0.148 4.437 4.350 -0.102 0.000 0.284 60 T C 1.049 175.725 174.700 -0.040 0.000 1.010 60 T CA -0.537 61.537 62.100 -0.043 0.000 1.025 60 T CB 1.009 69.852 68.868 -0.042 0.000 1.079 60 T HN 0.747 nan 8.240 nan 0.000 0.516 61 E N 1.852 122.021 120.200 -0.051 0.000 2.147 61 E HA -0.265 4.024 4.350 -0.102 0.000 0.199 61 E C 1.344 177.924 176.600 -0.032 0.000 1.005 61 E CA 1.171 57.542 56.400 -0.047 0.000 0.810 61 E CB -0.254 29.404 29.700 -0.069 0.000 0.736 61 E HN 0.495 nan 8.360 nan 0.000 0.460 62 N N 0.875 119.556 118.700 -0.032 0.000 2.515 62 N HA -0.069 4.610 4.740 -0.102 0.000 0.185 62 N C 0.689 176.187 175.510 -0.020 0.000 1.109 62 N CA 0.516 53.552 53.050 -0.024 0.000 0.903 62 N CB 0.144 38.616 38.487 -0.025 0.000 0.969 62 N HN 0.189 nan 8.380 nan 0.000 0.450 63 D N -0.179 120.207 120.400 -0.024 0.000 2.333 63 D HA 0.066 4.644 4.640 -0.102 0.000 0.208 63 D C 0.341 176.627 176.300 -0.023 0.000 0.984 63 D CA 0.397 54.380 54.000 -0.028 0.000 0.873 63 D CB 0.694 41.473 40.800 -0.036 0.000 0.935 63 D HN 0.169 nan 8.370 nan 0.000 0.521 64 L N -0.365 120.855 121.223 -0.006 0.000 2.256 64 L HA 0.531 4.809 4.340 -0.102 0.000 0.261 64 L C -0.598 176.303 176.870 0.052 0.000 1.022 64 L CA -0.941 53.910 54.840 0.019 0.000 0.828 64 L CB 1.183 43.255 42.059 0.022 0.000 1.374 64 L HN -0.289 nan 8.230 nan 0.000 0.436 65 L N -0.187 121.098 121.223 0.104 0.000 2.376 65 L HA 0.721 4.999 4.340 -0.102 0.000 0.258 65 L C -1.040 175.904 176.870 0.124 0.000 1.013 65 L CA -0.477 54.432 54.840 0.115 0.000 0.822 65 L CB 2.527 44.685 42.059 0.165 0.000 1.388 65 L HN 0.211 nan 8.230 nan 0.000 0.413 66 V N 2.688 122.656 119.914 0.090 0.000 2.448 66 V HA 0.578 4.637 4.120 -0.102 0.000 0.295 66 V C -0.405 175.730 176.094 0.068 0.000 1.025 66 V CA -0.686 61.670 62.300 0.094 0.000 0.859 66 V CB 1.771 33.648 31.823 0.089 0.000 0.988 66 V HN 0.604 nan 8.190 nan 0.000 0.431 67 R N 5.753 126.286 120.500 0.055 0.000 2.360 67 R HA 0.696 4.974 4.340 -0.102 0.000 0.318 67 R C -1.121 175.210 176.300 0.052 0.000 0.950 67 R CA -0.435 55.665 56.100 0.001 0.000 0.837 67 R CB 1.764 31.988 30.300 -0.125 0.000 1.165 67 R HN 0.583 nan 8.270 nan 0.000 0.458 68 I N 0.493 121.106 120.570 0.072 0.000 2.603 68 I HA 0.427 4.536 4.170 -0.102 0.000 0.300 68 I C 1.016 177.196 176.117 0.105 0.000 1.017 68 I CA -0.621 60.751 61.300 0.121 0.000 1.098 68 I CB 2.096 40.180 38.000 0.140 0.000 1.279 68 I HN 0.877 nan 8.210 nan 0.000 0.437 69 G N 3.173 112.055 108.800 0.137 0.000 2.136 69 G HA2 -0.219 3.680 3.960 -0.102 0.000 0.242 69 G HA3 -0.219 3.680 3.960 -0.102 0.000 0.242 69 G C 0.093 175.046 174.900 0.089 0.000 0.989 69 G CA -0.293 44.885 45.100 0.129 0.000 0.682 69 G HN 0.601 nan 8.290 nan 0.000 0.522 70 K N -1.271 119.216 120.400 0.146 0.000 2.126 70 K HA 0.594 4.853 4.320 -0.102 0.000 0.257 70 K C 0.757 177.586 176.600 0.382 0.000 1.007 70 K CA -0.221 56.154 56.287 0.147 0.000 0.928 70 K CB 1.097 33.574 32.500 -0.038 0.000 1.013 70 K HN 0.324 nan 8.250 nan 0.000 0.473 71 H N -0.595 118.582 119.070 0.179 0.000 1.955 71 H HA 0.116 4.597 4.556 -0.124 0.000 0.196 71 H C 0.072 175.577 175.328 0.296 0.000 0.891 71 H CA 0.220 56.398 56.048 0.217 0.000 1.001 71 H CB 0.299 30.075 29.762 0.023 0.000 1.195 71 H HN 0.468 nan 8.280 nan 0.000 0.384 72 S N 0.618 116.368 115.700 0.083 0.000 2.564 72 S HA 0.098 4.506 4.470 -0.102 0.000 0.278 72 S C 1.464 175.972 174.600 -0.152 0.000 1.333 72 S CA -0.074 58.106 58.200 -0.034 0.000 1.048 72 S CB 0.911 64.080 63.200 -0.053 0.000 0.900 72 S HN 0.552 nan 8.310 nan 0.000 0.505 73 R N 2.405 122.808 120.500 -0.162 0.000 2.062 73 R HA -0.011 4.268 4.340 -0.102 0.000 0.226 73 R C 1.658 177.767 176.300 -0.319 0.000 1.125 73 R CA 1.883 57.729 56.100 -0.423 0.000 0.966 73 R CB -0.750 29.498 30.300 -0.087 0.000 0.861 73 R HN 0.704 nan 8.270 nan 0.000 0.433 74 T N 0.221 114.682 114.554 -0.154 0.000 3.031 74 T HA 0.149 4.438 4.350 -0.102 0.000 0.254 74 T C 0.253 174.898 174.700 -0.090 0.000 1.060 74 T CA 0.165 62.208 62.100 -0.094 0.000 1.135 74 T CB 0.115 68.962 68.868 -0.035 0.000 0.896 74 T HN 0.106 nan 8.240 nan 0.000 0.472 75 R N 0.681 121.126 120.500 -0.091 0.000 2.679 75 R HA 0.413 4.691 4.340 -0.102 0.000 0.269 75 R C -0.189 176.068 176.300 -0.072 0.000 1.076 75 R CA -0.429 55.633 56.100 -0.062 0.000 1.160 75 R CB 0.122 30.387 30.300 -0.059 0.000 1.054 75 R HN 0.250 nan 8.270 nan 0.000 0.507 76 Y N 0.349 120.567 120.300 -0.137 0.000 2.540 76 Y HA 0.375 4.892 4.550 -0.055 0.000 0.371 76 Y C 0.675 176.504 175.900 -0.118 0.000 1.337 76 Y CA -0.370 57.639 58.100 -0.152 0.000 1.590 76 Y CB 0.709 39.091 38.460 -0.130 0.000 1.676 76 Y HN 0.476 nan 8.280 nan 0.000 0.614 77 R N -0.753 119.215 120.500 -0.886 0.000 3.757 77 R HA 0.230 4.508 4.340 -0.102 0.000 0.109 77 R C 0.862 176.974 176.300 -0.314 0.000 1.342 77 R CA 0.051 55.776 56.100 -0.625 0.000 1.027 77 R CB -0.127 30.050 30.300 -0.206 0.000 1.038 77 R HN 0.562 nan 8.270 nan 0.000 0.403 78 N N 1.298 119.892 118.700 -0.176 0.000 2.535 78 N HA 0.057 4.736 4.740 -0.102 0.000 0.203 78 N C 0.877 176.334 175.510 -0.088 0.000 1.301 78 N CA 0.304 53.300 53.050 -0.090 0.000 0.859 78 N CB 0.353 38.811 38.487 -0.048 0.000 1.055 78 N HN 0.270 nan 8.380 nan 0.000 0.457 79 I N -0.497 119.972 120.570 -0.167 0.000 3.746 79 I HA 0.047 4.156 4.170 -0.102 0.000 0.262 79 I C 0.119 176.181 176.117 -0.092 0.000 1.153 79 I CA -0.196 61.011 61.300 -0.155 0.000 1.395 79 I CB 0.501 38.262 38.000 -0.398 0.000 1.589 79 I HN -0.003 nan 8.210 nan 0.000 0.441 80 E N 2.730 122.829 120.200 -0.168 0.000 2.371 80 E HA 0.246 4.534 4.350 -0.102 0.000 0.257 80 E C -0.952 175.630 176.600 -0.029 0.000 1.134 80 E CA -0.537 55.809 56.400 -0.090 0.000 0.919 80 E CB 0.837 30.451 29.700 -0.144 0.000 1.025 80 E HN 0.181 nan 8.360 nan 0.000 0.438 81 K N 1.864 122.280 120.400 0.026 0.000 2.471 81 K HA 0.411 4.670 4.320 -0.102 0.000 0.252 81 K C -0.867 175.765 176.600 0.054 0.000 0.938 81 K CA -0.534 55.785 56.287 0.054 0.000 0.796 81 K CB 1.681 34.223 32.500 0.070 0.000 1.161 81 K HN 0.477 nan 8.250 nan 0.000 0.425 82 I N 2.117 122.723 120.570 0.059 0.000 2.336 82 I HA 0.222 4.330 4.170 -0.102 0.000 0.292 82 I C -0.214 175.924 176.117 0.035 0.000 0.991 82 I CA -0.377 60.947 61.300 0.039 0.000 1.227 82 I CB 1.715 39.732 38.000 0.028 0.000 1.366 82 I HN 0.473 nan 8.210 nan 0.000 0.466 83 S N 6.899 122.621 115.700 0.036 0.000 2.532 83 S HA 0.640 5.048 4.470 -0.102 0.000 0.301 83 S C -0.304 174.309 174.600 0.021 0.000 1.083 83 S CA -0.831 57.385 58.200 0.027 0.000 1.025 83 S CB 1.983 65.202 63.200 0.031 0.000 1.056 83 S HN 0.450 nan 8.310 nan 0.000 0.494 84 M N 2.357 121.960 119.600 0.005 0.000 2.342 84 M HA 0.453 4.871 4.480 -0.102 0.000 0.332 84 M C -0.889 175.401 176.300 -0.017 0.000 1.166 84 M CA -0.485 54.814 55.300 -0.001 0.000 1.086 84 M CB 0.567 33.162 32.600 -0.008 0.000 1.541 84 M HN 0.362 nan 8.290 nan 0.000 0.462 85 L N 1.359 122.571 121.223 -0.019 0.000 2.292 85 L HA 0.242 4.520 4.340 -0.102 0.000 0.284 85 L C 1.158 177.991 176.870 -0.060 0.000 1.065 85 L CA -0.073 54.743 54.840 -0.039 0.000 0.806 85 L CB 1.104 43.148 42.059 -0.026 0.000 1.175 85 L HN 0.849 nan 8.230 nan 0.000 0.431 86 E N 2.240 122.387 120.200 -0.088 0.000 2.099 86 E HA 0.043 4.332 4.350 -0.102 0.000 0.191 86 E C 0.204 176.735 176.600 -0.115 0.000 0.962 86 E CA 0.630 56.976 56.400 -0.091 0.000 0.826 86 E CB 0.714 30.353 29.700 -0.101 0.000 0.788 86 E HN 0.310 nan 8.360 nan 0.000 0.461 87 K N 0.426 120.736 120.400 -0.151 0.000 2.562 87 K HA 0.380 4.639 4.320 -0.102 0.000 0.267 87 K C -1.688 174.723 176.600 -0.315 0.000 0.938 87 K CA -0.590 55.525 56.287 -0.286 0.000 0.840 87 K CB 1.594 33.854 32.500 -0.400 0.000 1.390 87 K HN 0.066 nan 8.250 nan 0.000 0.428 88 I N 3.302 123.633 120.570 -0.399 0.000 2.441 88 I HA 0.367 4.476 4.170 -0.102 0.000 0.295 88 I C -0.992 174.893 176.117 -0.386 0.000 0.994 88 I CA -0.931 60.242 61.300 -0.212 0.000 1.144 88 I CB 1.156 39.102 38.000 -0.089 0.000 1.314 88 I HN 0.428 nan 8.210 nan 0.000 0.445 89 Y N 6.367 126.766 120.300 0.165 0.000 2.326 89 Y HA 0.475 4.963 4.550 -0.103 0.000 0.329 89 Y C -0.232 175.898 175.900 0.383 0.000 0.973 89 Y CA -0.899 57.346 58.100 0.242 0.000 1.162 89 Y CB 1.142 39.752 38.460 0.249 0.000 1.147 89 Y HN 0.199 nan 8.280 nan 0.000 0.456 90 I N 2.967 123.763 120.570 0.375 0.000 2.437 90 I HA 0.143 4.251 4.170 -0.102 0.000 0.298 90 I C 0.553 176.741 176.117 0.118 0.000 0.984 90 I CA -0.806 60.621 61.300 0.213 0.000 1.214 90 I CB 0.987 39.062 38.000 0.125 0.000 1.365 90 I HN 0.671 nan 8.210 nan 0.000 0.469 91 H N 7.634 126.461 119.070 -0.405 0.000 3.034 91 H HA 0.031 4.525 4.556 -0.103 0.000 0.324 91 H C -1.724 173.484 175.328 -0.200 0.000 1.015 91 H CA -0.715 54.855 56.048 -0.798 0.000 1.429 91 H CB 1.254 30.451 29.762 -0.941 0.000 1.429 91 H HN 0.282 nan 8.280 nan 0.000 0.585 92 P HA -0.089 nan 4.420 nan 0.000 0.219 92 P C 0.510 177.910 177.300 0.166 0.000 1.146 92 P CA 1.507 64.633 63.100 0.044 0.000 0.808 92 P CB 0.235 31.929 31.700 -0.010 0.000 0.779 93 R N -2.139 118.579 120.500 0.364 0.000 2.552 93 R HA 0.144 4.423 4.340 -0.102 0.000 0.314 93 R C -0.029 176.338 176.300 0.113 0.000 1.041 93 R CA -0.604 55.618 56.100 0.203 0.000 1.076 93 R CB -0.311 30.088 30.300 0.164 0.000 1.290 93 R HN 0.177 nan 8.270 nan 0.000 0.563 94 Y N 2.140 122.471 120.300 0.052 0.000 2.650 94 Y HA -0.010 4.480 4.550 -0.101 0.000 0.331 94 Y C 0.120 176.016 175.900 -0.005 0.000 1.165 94 Y CA -0.691 57.411 58.100 0.002 0.000 1.473 94 Y CB 0.145 38.659 38.460 0.091 0.000 1.224 94 Y HN -0.083 nan 8.280 nan 0.000 0.533 95 N N 8.618 127.134 118.700 -0.307 0.000 3.229 95 N HA 0.007 4.685 4.740 -0.102 0.000 0.275 95 N C -0.218 174.904 175.510 -0.647 0.000 1.225 95 N CA -0.421 52.328 53.050 -0.501 0.000 1.119 95 N CB -0.271 38.034 38.487 -0.302 0.000 1.392 95 N HN 0.837 nan 8.380 nan 0.000 0.520 96 W N 2.881 123.635 121.300 -0.910 0.000 2.264 96 W HA 0.153 4.752 4.660 -0.102 0.000 0.445 96 W C 0.866 177.182 176.519 -0.340 0.000 0.720 96 W CA -0.630 56.320 57.345 -0.658 0.000 2.352 96 W CB -0.842 28.242 29.460 -0.628 0.000 0.851 96 W HN 0.440 nan 8.180 nan 0.000 0.582 97 E N 3.142 123.119 120.200 -0.371 0.000 2.365 97 E HA -0.372 3.917 4.350 -0.102 0.000 0.252 97 E C 1.186 177.596 176.600 -0.318 0.000 1.017 97 E CA 3.206 59.429 56.400 -0.294 0.000 1.051 97 E CB -0.336 29.204 29.700 -0.267 0.000 0.978 97 E HN 0.452 nan 8.360 nan 0.000 0.523 98 N N -0.409 118.091 118.700 -0.333 0.000 2.197 98 N HA 0.090 4.769 4.740 -0.102 0.000 0.228 98 N C 0.243 175.495 175.510 -0.429 0.000 1.212 98 N CA 0.212 52.992 53.050 -0.450 0.000 0.883 98 N CB 0.192 38.469 38.487 -0.350 0.000 1.107 98 N HN 0.437 nan 8.380 nan 0.000 0.519 99 L N -0.514 120.552 121.223 -0.261 0.000 3.865 99 L HA -0.238 4.041 4.340 -0.102 0.000 0.408 99 L C -0.532 176.394 176.870 0.094 0.000 1.209 99 L CA 0.544 55.368 54.840 -0.026 0.000 0.940 99 L CB -1.865 40.172 42.059 -0.037 0.000 1.971 99 L HN 0.249 nan 8.230 nan 0.000 0.899 100 D N 1.391 121.786 120.400 -0.007 0.000 2.443 100 D HA 0.196 4.775 4.640 -0.102 0.000 0.239 100 D C 0.947 177.272 176.300 0.041 0.000 1.136 100 D CA 0.406 54.416 54.000 0.018 0.000 0.879 100 D CB 0.462 41.229 40.800 -0.054 0.000 1.195 100 D HN 0.201 nan 8.370 nan 0.000 0.443 101 R N 1.540 122.032 120.500 -0.013 0.000 3.336 101 R HA -0.208 4.071 4.340 -0.102 0.000 0.260 101 R C -0.759 175.527 176.300 -0.023 0.000 1.032 101 R CA 0.479 56.483 56.100 -0.160 0.000 0.693 101 R CB -1.768 28.237 30.300 -0.492 0.000 1.134 101 R HN 0.463 nan 8.270 nan 0.000 0.433 102 D N 1.421 121.883 120.400 0.103 0.000 2.545 102 D HA 0.307 4.885 4.640 -0.102 0.000 0.227 102 D C -0.131 176.168 176.300 -0.003 0.000 1.150 102 D CA 0.232 54.287 54.000 0.093 0.000 1.046 102 D CB 0.051 41.005 40.800 0.256 0.000 1.098 102 D HN 0.397 nan 8.370 nan 0.000 0.502 103 I N 0.942 121.445 120.570 -0.112 0.000 2.827 103 I HA 0.684 4.792 4.170 -0.102 0.000 0.298 103 I C -1.777 174.326 176.117 -0.023 0.000 1.235 103 I CA -0.627 60.666 61.300 -0.012 0.000 1.021 103 I CB 1.801 39.840 38.000 0.065 0.000 1.259 103 I HN 0.259 nan 8.210 nan 0.000 0.427 104 A N 6.877 129.805 122.820 0.180 0.000 2.594 104 A HA 0.810 5.069 4.320 -0.102 0.000 0.295 104 A C -2.145 175.704 177.584 0.443 0.000 1.071 104 A CA -0.512 51.716 52.037 0.319 0.000 0.685 104 A CB 1.684 20.765 19.000 0.135 0.000 1.285 104 A HN 0.628 nan 8.150 nan 0.000 0.405 105 L N 1.116 122.675 121.223 0.559 0.000 2.354 105 L HA 0.736 5.015 4.340 -0.102 0.000 0.269 105 L C -0.563 176.628 176.870 0.534 0.000 1.005 105 L CA -0.429 54.716 54.840 0.508 0.000 0.819 105 L CB 2.151 44.454 42.059 0.406 0.000 1.311 105 L HN 0.778 nan 8.230 nan 0.000 0.423 106 M N 3.082 122.960 119.600 0.463 0.000 2.263 106 M HA 0.398 4.816 4.480 -0.102 0.000 0.295 106 M C -0.911 175.450 176.300 0.102 0.000 1.028 106 M CA -0.505 54.957 55.300 0.270 0.000 0.921 106 M CB 2.461 35.156 32.600 0.158 0.000 1.601 106 M HN 0.345 nan 8.290 nan 0.000 0.440 107 K N 3.963 124.275 120.400 -0.148 0.000 2.183 107 K HA 0.631 4.889 4.320 -0.102 0.000 0.274 107 K C -1.160 175.241 176.600 -0.331 0.000 1.009 107 K CA -0.483 55.408 56.287 -0.660 0.000 0.888 107 K CB 1.035 32.997 32.500 -0.897 0.000 1.078 107 K HN 0.716 nan 8.250 nan 0.000 0.459 108 L N 4.359 125.396 121.223 -0.310 0.000 2.418 108 L HA 0.197 4.475 4.340 -0.102 0.000 0.265 108 L C 1.389 178.170 176.870 -0.149 0.000 1.143 108 L CA -0.358 54.388 54.840 -0.157 0.000 0.809 108 L CB 0.754 42.756 42.059 -0.096 0.000 1.124 108 L HN 0.711 nan 8.230 nan 0.000 0.456 109 K N 0.744 121.091 120.400 -0.089 0.000 2.148 109 K HA -0.009 4.250 4.320 -0.102 0.000 0.204 109 K C -0.087 176.476 176.600 -0.062 0.000 1.050 109 K CA 1.257 57.502 56.287 -0.070 0.000 0.942 109 K CB 0.134 32.607 32.500 -0.046 0.000 0.724 109 K HN 0.477 nan 8.250 nan 0.000 0.446 110 K N 0.450 120.816 120.400 -0.057 0.000 2.469 110 K HA 0.280 4.538 4.320 -0.102 0.000 0.254 110 K C -2.806 173.763 176.600 -0.052 0.000 0.939 110 K CA -2.156 54.102 56.287 -0.048 0.000 0.812 110 K CB 2.170 34.651 32.500 -0.032 0.000 1.301 110 K HN -0.173 nan 8.250 nan 0.000 0.433 111 P HA -0.000 nan 4.420 nan 0.000 0.271 111 P C -0.257 177.005 177.300 -0.064 0.000 1.216 111 P CA -0.396 62.664 63.100 -0.066 0.000 0.776 111 P CB 0.752 32.401 31.700 -0.085 0.000 0.881 112 V N 0.156 120.043 119.914 -0.044 0.000 2.567 112 V HA 0.702 4.760 4.120 -0.102 0.000 0.289 112 V C 0.247 176.272 176.094 -0.115 0.000 1.049 112 V CA -1.138 61.156 62.300 -0.011 0.000 0.969 112 V CB 0.671 32.551 31.823 0.096 0.000 0.995 112 V HN 0.683 nan 8.190 nan 0.000 0.471 113 A N 4.545 127.325 122.820 -0.065 0.000 2.366 113 A HA 0.702 4.961 4.320 -0.102 0.000 0.272 113 A C -0.287 177.337 177.584 0.067 0.000 1.135 113 A CA -0.347 51.623 52.037 -0.112 0.000 0.804 113 A CB -0.208 18.770 19.000 -0.036 0.000 1.064 113 A HN 0.691 nan 8.150 nan 0.000 0.499 114 F N 1.621 121.600 119.950 0.047 0.000 2.410 114 F HA 0.516 4.979 4.527 -0.106 0.000 0.334 114 F C 1.295 177.130 175.800 0.059 0.000 1.134 114 F CA -0.089 57.952 58.000 0.068 0.000 1.227 114 F CB 0.999 40.049 39.000 0.084 0.000 1.194 114 F HN 0.759 nan 8.300 nan 0.000 0.571 115 S N -0.420 115.435 115.700 0.258 0.000 2.843 115 S HA 0.354 4.763 4.470 -0.102 0.000 0.301 115 S C 0.104 174.661 174.600 -0.072 0.000 1.206 115 S CA -0.719 57.529 58.200 0.080 0.000 0.875 115 S CB 1.210 64.460 63.200 0.084 0.000 1.248 115 S HN 0.339 nan 8.310 nan 0.000 0.555 116 D N 0.001 120.196 120.400 -0.341 0.000 2.264 116 D HA 0.065 4.644 4.640 -0.102 0.000 0.208 116 D C 0.713 176.625 176.300 -0.645 0.000 0.966 116 D CA 1.428 55.074 54.000 -0.591 0.000 0.864 116 D CB -0.272 39.975 40.800 -0.921 0.000 0.933 116 D HN 0.593 nan 8.370 nan 0.000 0.499 117 Y N -0.646 119.634 120.300 -0.033 0.000 2.467 117 Y HA 0.377 4.890 4.550 -0.062 0.000 0.250 117 Y C 0.616 176.498 175.900 -0.030 0.000 1.155 117 Y CA -0.271 57.794 58.100 -0.058 0.000 1.249 117 Y CB 0.668 39.100 38.460 -0.045 0.000 1.146 117 Y HN -0.195 nan 8.280 nan 0.000 0.524 118 I N 0.475 121.111 120.570 0.110 0.000 2.468 118 I HA 0.353 4.462 4.170 -0.102 0.000 0.284 118 I C -1.275 174.901 176.117 0.099 0.000 1.038 118 I CA -0.523 60.860 61.300 0.138 0.000 1.083 118 I CB 1.572 39.708 38.000 0.227 0.000 1.223 118 I HN 0.039 nan 8.210 nan 0.000 0.443 119 H N 7.133 126.118 119.070 -0.141 0.000 3.086 119 H HA 0.402 4.896 4.556 -0.104 0.000 0.353 119 H C -2.914 172.339 175.328 -0.125 0.000 1.134 119 H CA -0.998 54.845 56.048 -0.342 0.000 1.248 119 H CB 3.124 32.775 29.762 -0.185 0.000 1.878 119 H HN 0.213 nan 8.280 nan 0.000 0.527 120 P HA 0.105 nan 4.420 nan 0.000 0.274 120 P C -0.592 176.726 177.300 0.031 0.000 1.231 120 P CA -0.266 62.739 63.100 -0.159 0.000 0.790 120 P CB 1.869 33.400 31.700 -0.282 0.000 0.951 121 V N 2.928 122.798 119.914 -0.074 0.000 2.837 121 V HA 0.267 4.326 4.120 -0.102 0.000 0.310 121 V C -0.020 175.886 176.094 -0.312 0.000 1.059 121 V CA -0.436 61.550 62.300 -0.523 0.000 1.004 121 V CB 1.333 32.524 31.823 -1.053 0.000 1.045 121 V HN 0.707 nan 8.190 nan 0.000 0.465 122 C N 4.874 123.938 119.300 -0.394 0.000 2.443 122 C HA 0.533 4.931 4.460 -0.102 0.000 0.369 122 C C 0.110 175.058 174.990 -0.068 0.000 1.241 122 C CA -0.805 58.039 59.018 -0.290 0.000 2.413 122 C CB 0.182 27.508 27.740 -0.689 0.000 2.451 122 C HN 0.723 nan 8.230 nan 0.000 0.595 123 L N 4.089 125.370 121.223 0.097 0.000 2.325 123 L HA 0.451 4.730 4.340 -0.102 0.000 0.278 123 L C -1.913 175.178 176.870 0.370 0.000 1.023 123 L CA -1.444 53.523 54.840 0.212 0.000 0.811 123 L CB 1.465 43.614 42.059 0.149 0.000 1.249 123 L HN 0.464 nan 8.230 nan 0.000 0.431 124 P HA 0.104 nan 4.420 nan 0.000 0.272 124 P C -1.588 175.822 177.300 0.184 0.000 1.223 124 P CA -0.303 62.887 63.100 0.151 0.000 0.784 124 P CB 1.096 32.840 31.700 0.074 0.000 0.923 125 D N 0.553 120.928 120.400 -0.043 0.000 2.506 125 D HA 0.245 4.823 4.640 -0.102 0.000 0.254 125 D C 1.331 177.297 176.300 -0.557 0.000 1.089 125 D CA -0.972 53.015 54.000 -0.022 0.000 1.050 125 D CB 0.697 41.498 40.800 0.002 0.000 1.221 125 D HN 0.215 nan 8.370 nan 0.000 0.589 126 R N -0.345 119.820 120.500 -0.558 0.000 2.096 126 R HA -0.183 4.096 4.340 -0.102 0.000 0.240 126 R C 1.693 177.651 176.300 -0.570 0.000 1.139 126 R CA 1.953 57.540 56.100 -0.855 0.000 0.952 126 R CB -0.087 30.088 30.300 -0.209 0.000 0.854 126 R HN 0.578 nan 8.270 nan 0.000 0.436 127 E N -0.154 119.844 120.200 -0.336 0.000 2.150 127 E HA -0.070 4.219 4.350 -0.102 0.000 0.193 127 E C 0.401 176.820 176.600 -0.303 0.000 0.985 127 E CA 0.748 56.993 56.400 -0.258 0.000 0.814 127 E CB -0.707 28.892 29.700 -0.168 0.000 0.752 127 E HN 0.143 nan 8.360 nan 0.000 0.466 128 T N 2.796 117.124 114.554 -0.376 0.000 2.765 128 T HA 0.215 4.503 4.350 -0.102 0.000 0.284 128 T C 1.164 175.634 174.700 -0.382 0.000 0.946 128 T CA 0.455 62.289 62.100 -0.444 0.000 1.185 128 T CB 0.157 68.630 68.868 -0.657 0.000 0.887 128 T HN 0.270 nan 8.240 nan 0.000 0.532 129 L N 1.203 122.307 121.223 -0.198 0.000 2.346 129 L HA -0.160 4.119 4.340 -0.102 0.000 0.468 129 L C 0.614 177.316 176.870 -0.279 0.000 0.714 129 L CA 0.589 55.350 54.840 -0.132 0.000 3.079 129 L CB -1.042 40.965 42.059 -0.085 0.000 0.758 129 L HN 0.522 nan 8.230 nan 0.000 0.731 130 L N 2.739 123.758 121.223 -0.339 0.000 2.384 130 L HA 0.187 4.466 4.340 -0.102 0.000 0.258 130 L C 0.290 176.904 176.870 -0.428 0.000 1.266 130 L CA 0.628 55.218 54.840 -0.417 0.000 1.162 130 L CB -0.030 41.780 42.059 -0.415 0.000 1.375 130 L HN 0.217 nan 8.230 nan 0.000 0.420 131 Q N 1.347 120.823 119.800 -0.540 0.000 2.372 131 Q HA 0.585 4.864 4.340 -0.102 0.000 0.273 131 Q C -0.349 175.448 176.000 -0.339 0.000 1.078 131 Q CA -0.892 54.591 55.803 -0.533 0.000 0.806 131 Q CB 2.820 31.022 28.738 -0.894 0.000 1.332 131 Q HN 0.530 nan 8.270 nan 0.000 0.435 132 A N 0.752 123.449 122.820 -0.205 0.000 2.565 132 A HA 0.401 4.660 4.320 -0.102 0.000 0.237 132 A C 1.210 178.795 177.584 0.001 0.000 1.053 132 A CA 1.341 53.316 52.037 -0.102 0.000 0.755 132 A CB -0.602 18.347 19.000 -0.086 0.000 0.980 132 A HN 1.072 nan 8.150 nan 0.000 0.506 133 G N 0.809 109.636 108.800 0.045 0.000 2.345 133 G HA2 -0.231 3.668 3.960 -0.102 0.000 0.218 133 G HA3 -0.231 3.668 3.960 -0.102 0.000 0.218 133 G C 0.149 175.162 174.900 0.189 0.000 1.058 133 G CA 0.269 45.439 45.100 0.117 0.000 0.632 133 G HN 0.819 nan 8.290 nan 0.000 0.508 134 Y N 2.517 122.779 120.300 -0.064 0.000 2.511 134 Y HA 0.503 4.992 4.550 -0.103 0.000 0.332 134 Y C 1.230 177.106 175.900 -0.041 0.000 1.177 134 Y CA -0.086 57.977 58.100 -0.061 0.000 1.422 134 Y CB 0.582 38.990 38.460 -0.086 0.000 1.271 134 Y HN 0.170 nan 8.280 nan 0.000 0.550 135 K N 1.921 122.354 120.400 0.054 0.000 2.130 135 K HA 0.661 4.920 4.320 -0.102 0.000 0.268 135 K C 0.288 176.867 176.600 -0.035 0.000 0.983 135 K CA -0.590 55.707 56.287 0.016 0.000 0.893 135 K CB 1.491 33.980 32.500 -0.019 0.000 1.066 135 K HN 0.850 nan 8.250 nan 0.000 0.450 136 G N 1.103 109.797 108.800 -0.176 0.000 2.788 136 G HA2 0.568 4.467 3.960 -0.102 0.000 0.293 136 G HA3 0.568 4.467 3.960 -0.102 0.000 0.293 136 G C -1.389 173.109 174.900 -0.670 0.000 1.305 136 G CA -0.642 44.053 45.100 -0.675 0.000 1.005 136 G HN 0.480 nan 8.290 nan 0.000 0.496 137 R N -0.714 119.407 120.500 -0.631 0.000 2.599 137 R HA 0.632 4.910 4.340 -0.102 0.000 0.295 137 R C -1.300 174.828 176.300 -0.286 0.000 0.963 137 R CA -0.389 55.531 56.100 -0.299 0.000 0.883 137 R CB 2.057 32.325 30.300 -0.052 0.000 1.171 137 R HN 0.347 nan 8.270 nan 0.000 0.450 138 V N 3.089 122.932 119.914 -0.118 0.000 2.555 138 V HA 0.600 4.659 4.120 -0.102 0.000 0.302 138 V C -0.363 175.735 176.094 0.008 0.000 1.038 138 V CA -0.650 61.670 62.300 0.033 0.000 0.887 138 V CB 1.923 33.860 31.823 0.189 0.000 0.991 138 V HN 1.011 nan 8.190 nan 0.000 0.434 139 T N 0.334 114.889 114.554 0.003 0.000 2.903 139 T HA 0.958 5.247 4.350 -0.102 0.000 0.299 139 T C -0.227 174.385 174.700 -0.147 0.000 1.093 139 T CA -0.319 61.715 62.100 -0.109 0.000 1.002 139 T CB 2.144 70.911 68.868 -0.169 0.000 1.127 139 T HN 1.466 nan 8.240 nan 0.000 0.488 140 G N -0.253 108.366 108.800 -0.301 0.000 2.328 140 G HA2 0.406 4.304 3.960 -0.102 0.000 0.295 140 G HA3 0.406 4.304 3.960 -0.102 0.000 0.295 140 G C -1.315 173.373 174.900 -0.353 0.000 1.413 140 G CA -0.850 44.071 45.100 -0.300 0.000 0.817 140 G HN 0.670 nan 8.290 nan 0.000 0.546 141 W N 1.163 122.482 121.300 0.032 0.000 3.102 141 W HA 0.384 4.986 4.660 -0.098 0.000 0.401 141 W C 1.102 177.633 176.519 0.020 0.000 1.070 141 W CA -0.192 57.158 57.345 0.009 0.000 1.921 141 W CB 0.789 30.256 29.460 0.012 0.000 1.118 141 W HN 0.822 nan 8.180 nan 0.000 0.647 142 G N 1.516 110.428 108.800 0.188 0.000 2.631 142 G HA2 -0.020 3.879 3.960 -0.102 0.000 0.271 142 G HA3 -0.020 3.879 3.960 -0.102 0.000 0.271 142 G C 0.423 175.380 174.900 0.095 0.000 1.302 142 G CA -0.477 44.712 45.100 0.149 0.000 1.002 142 G HN -0.069 nan 8.290 nan 0.000 0.519 143 N N -0.542 118.216 118.700 0.096 0.000 2.395 143 N HA -0.007 4.672 4.740 -0.102 0.000 0.246 143 N C 1.374 176.895 175.510 0.019 0.000 1.246 143 N CA -0.116 52.960 53.050 0.044 0.000 0.879 143 N CB 1.353 39.940 38.487 0.166 0.000 1.098 143 N HN 0.318 nan 8.380 nan 0.000 0.444 144 L N 0.401 121.587 121.223 -0.062 0.000 2.418 144 L HA 0.058 4.337 4.340 -0.102 0.000 0.218 144 L C 0.566 177.449 176.870 0.022 0.000 1.125 144 L CA 1.024 55.842 54.840 -0.038 0.000 0.835 144 L CB -0.025 41.976 42.059 -0.097 0.000 0.953 144 L HN 0.360 nan 8.230 nan 0.000 0.454 145 K N -1.018 119.429 120.400 0.078 0.000 2.532 145 K HA 0.127 4.386 4.320 -0.102 0.000 0.265 145 K C 0.242 176.985 176.600 0.239 0.000 0.948 145 K CA -0.497 55.884 56.287 0.157 0.000 0.842 145 K CB 2.516 35.130 32.500 0.189 0.000 1.392 145 K HN -0.231 nan 8.250 nan 0.000 0.436 146 E N 0.534 120.841 120.200 0.179 0.000 2.110 146 E HA -0.133 4.155 4.350 -0.102 0.000 0.193 146 E C -0.164 176.543 176.600 0.178 0.000 0.988 146 E CA 1.207 57.703 56.400 0.160 0.000 0.804 146 E CB 0.371 30.133 29.700 0.104 0.000 0.745 146 E HN 0.420 nan 8.360 nan 0.000 0.458 147 T N -0.402 114.265 114.554 0.188 0.000 3.172 147 T HA 0.418 4.707 4.350 -0.102 0.000 0.320 147 T C -1.826 172.993 174.700 0.198 0.000 1.085 147 T CA -0.838 61.323 62.100 0.102 0.000 1.052 147 T CB 0.416 69.281 68.868 -0.004 0.000 1.107 147 T HN 0.350 nan 8.240 nan 0.000 0.458 151 Q N 1.304 120.776 119.800 -0.548 0.000 2.375 151 Q HA 0.526 4.805 4.340 -0.102 0.000 0.271 151 Q C -2.677 173.236 176.000 -0.144 0.000 1.074 151 Q CA -1.772 53.867 55.803 -0.273 0.000 0.808 151 Q CB 3.127 31.752 28.738 -0.188 0.000 1.327 151 Q HN 0.385 nan 8.270 nan 0.000 0.441 152 P HA 0.023 nan 4.420 nan 0.000 0.277 152 P C -0.009 177.298 177.300 0.011 0.000 1.240 152 P CA -0.190 62.899 63.100 -0.020 0.000 0.798 152 P CB 1.378 33.085 31.700 0.013 0.000 0.979 153 S N 0.651 116.346 115.700 -0.009 0.000 2.486 153 S HA 0.150 4.559 4.470 -0.102 0.000 0.220 153 S C 0.759 175.356 174.600 -0.006 0.000 1.011 153 S CA 0.106 58.299 58.200 -0.011 0.000 0.921 153 S CB -0.060 63.124 63.200 -0.026 0.000 0.785 153 S HN 0.305 nan 8.310 nan 0.000 0.517 154 V N 1.460 121.360 119.914 -0.023 0.000 3.078 154 V HA 0.471 4.529 4.120 -0.102 0.000 0.311 154 V C -0.566 175.470 176.094 -0.096 0.000 1.138 154 V CA -1.248 60.972 62.300 -0.134 0.000 1.007 154 V CB 1.964 33.570 31.823 -0.361 0.000 1.045 154 V HN 0.439 nan 8.190 nan 0.000 0.432 155 L N 3.553 124.655 121.223 -0.203 0.000 2.615 155 L HA 0.097 4.375 4.340 -0.102 0.000 0.284 155 L C 0.102 176.762 176.870 -0.350 0.000 1.237 155 L CA 1.078 55.578 54.840 -0.567 0.000 0.905 155 L CB 0.115 41.821 42.059 -0.589 0.000 1.149 155 L HN 0.630 nan 8.230 nan 0.000 0.499 156 Q N 4.313 123.909 119.800 -0.339 0.000 2.257 156 Q HA 0.694 4.973 4.340 -0.102 0.000 0.262 156 Q C -0.858 175.041 176.000 -0.169 0.000 0.997 156 Q CA -0.570 55.123 55.803 -0.183 0.000 0.873 156 Q CB 2.166 30.835 28.738 -0.115 0.000 1.312 156 Q HN 0.598 nan 8.270 nan 0.000 0.450 157 V N -1.728 118.126 119.914 -0.100 0.000 2.925 157 V HA 0.923 4.981 4.120 -0.102 0.000 0.311 157 V C -0.808 175.270 176.094 -0.026 0.000 1.104 157 V CA -0.863 61.391 62.300 -0.077 0.000 0.954 157 V CB 2.128 33.901 31.823 -0.083 0.000 1.022 157 V HN 0.474 nan 8.190 nan 0.000 0.427 158 V N 2.635 122.544 119.914 -0.008 0.000 2.924 158 V HA 0.605 4.663 4.120 -0.102 0.000 0.300 158 V C -1.587 174.520 176.094 0.022 0.000 1.227 158 V CA -0.400 61.919 62.300 0.032 0.000 0.954 158 V CB 2.451 34.313 31.823 0.065 0.000 1.055 158 V HN 1.093 nan 8.190 nan 0.000 0.429 159 N N 5.971 124.700 118.700 0.048 0.000 2.421 159 N HA 0.732 5.411 4.740 -0.102 0.000 0.285 159 N C -1.149 174.378 175.510 0.027 0.000 1.027 159 N CA -0.173 52.886 53.050 0.015 0.000 0.918 159 N CB 1.859 40.373 38.487 0.044 0.000 1.152 159 N HN 0.619 nan 8.380 nan 0.000 0.485 160 L N 2.531 123.721 121.223 -0.056 0.000 2.422 160 L HA 0.553 4.832 4.340 -0.102 0.000 0.264 160 L C -2.424 174.382 176.870 -0.106 0.000 0.984 160 L CA -1.895 52.858 54.840 -0.144 0.000 0.819 160 L CB 3.109 45.173 42.059 0.009 0.000 1.330 160 L HN 0.263 nan 8.230 nan 0.000 0.410 161 P HA 0.207 nan 4.420 nan 0.000 0.284 161 P C -0.678 176.601 177.300 -0.034 0.000 1.253 161 P CA -0.437 62.598 63.100 -0.108 0.000 0.800 161 P CB 1.315 32.917 31.700 -0.164 0.000 0.961 162 I N 2.837 123.410 120.570 0.006 0.000 2.692 162 I HA 0.057 4.165 4.170 -0.102 0.000 0.284 162 I C 0.802 176.858 176.117 -0.101 0.000 1.159 162 I CA -0.154 61.103 61.300 -0.073 0.000 1.423 162 I CB 0.448 38.341 38.000 -0.178 0.000 1.380 162 I HN 0.117 nan 8.210 nan 0.000 0.580 163 V N 5.853 125.677 119.914 -0.150 0.000 2.612 163 V HA 0.206 4.265 4.120 -0.102 0.000 0.301 163 V C 0.144 176.125 176.094 -0.188 0.000 1.046 163 V CA -0.956 61.215 62.300 -0.216 0.000 0.946 163 V CB 1.770 33.324 31.823 -0.448 0.000 1.003 163 V HN 0.660 nan 8.190 nan 0.000 0.459 164 E N 2.739 122.844 120.200 -0.158 0.000 2.452 164 E HA 0.066 4.355 4.350 -0.102 0.000 0.261 164 E C 1.180 177.716 176.600 -0.107 0.000 0.987 164 E CA 0.136 56.470 56.400 -0.110 0.000 0.926 164 E CB 0.308 29.960 29.700 -0.079 0.000 0.934 164 E HN 0.384 nan 8.360 nan 0.000 0.452 165 R N 3.530 123.995 120.500 -0.058 0.000 2.103 165 R HA -0.159 4.120 4.340 -0.102 0.000 0.242 165 R C -0.807 175.491 176.300 -0.003 0.000 1.142 165 R CA 1.581 57.672 56.100 -0.015 0.000 0.960 165 R CB -1.411 28.899 30.300 0.016 0.000 0.858 165 R HN 0.477 nan 8.270 nan 0.000 0.439 166 P HA -0.090 nan 4.420 nan 0.000 0.217 166 P C 1.508 178.808 177.300 -0.000 0.000 1.150 166 P CA 0.979 64.083 63.100 0.005 0.000 0.832 166 P CB 0.035 31.735 31.700 0.000 0.000 0.787 167 V N -0.855 119.030 119.914 -0.049 0.000 2.427 167 V HA -0.252 3.806 4.120 -0.102 0.000 0.248 167 V C 2.484 178.517 176.094 -0.101 0.000 1.051 167 V CA 1.808 64.059 62.300 -0.082 0.000 1.048 167 V CB -1.448 30.271 31.823 -0.173 0.000 0.666 167 V HN 0.209 nan 8.190 nan 0.000 0.456 168 c N 0.022 118.541 118.600 -0.135 0.000 2.432 168 c HA -0.165 4.344 4.570 -0.102 0.000 0.277 168 c C 2.763 176.996 174.090 0.238 0.000 1.249 168 c CA 1.035 57.347 56.329 -0.027 0.000 1.725 168 c CB -0.973 41.511 42.510 -0.043 0.000 2.028 168 c HN 0.536 nan 8.230 nan 0.000 0.477 169 K N 0.614 121.116 120.400 0.170 0.000 2.057 169 K HA -0.136 4.122 4.320 -0.102 0.000 0.207 169 K C 1.278 177.965 176.600 0.144 0.000 1.049 169 K CA 1.485 57.872 56.287 0.168 0.000 0.931 169 K CB -0.279 32.287 32.500 0.110 0.000 0.714 169 K HN 0.444 nan 8.250 nan 0.000 0.440 170 D N 0.064 120.533 120.400 0.115 0.000 2.378 170 D HA -0.060 4.519 4.640 -0.102 0.000 0.227 170 D C 1.498 177.886 176.300 0.147 0.000 1.012 170 D CA 0.741 54.806 54.000 0.108 0.000 0.905 170 D CB 0.150 40.998 40.800 0.080 0.000 0.895 170 D HN 0.188 nan 8.370 nan 0.000 0.532 171 S N -1.723 114.105 115.700 0.212 0.000 2.548 171 S HA 0.087 4.496 4.470 -0.102 0.000 0.215 171 S C 0.874 175.621 174.600 0.245 0.000 0.976 171 S CA -0.199 58.164 58.200 0.272 0.000 0.908 171 S CB 0.639 64.113 63.200 0.456 0.000 0.781 171 S HN 0.063 nan 8.310 nan 0.000 0.519 172 T N 0.046 114.728 114.554 0.213 0.000 2.843 172 T HA 0.492 4.781 4.350 -0.102 0.000 0.302 172 T C -0.137 174.624 174.700 0.103 0.000 1.232 172 T CA -0.802 61.401 62.100 0.173 0.000 1.009 172 T CB 1.629 70.630 68.868 0.222 0.000 1.254 172 T HN 0.127 nan 8.240 nan 0.000 0.504 173 R N 1.090 121.627 120.500 0.061 0.000 2.280 173 R HA 0.369 4.647 4.340 -0.102 0.000 0.195 173 R C 0.552 176.841 176.300 -0.019 0.000 0.935 173 R CA 0.077 56.189 56.100 0.020 0.000 1.033 173 R CB 0.054 30.357 30.300 0.005 0.000 0.964 173 R HN 0.527 nan 8.270 nan 0.000 0.489 174 I N 1.924 122.471 120.570 -0.038 0.000 2.634 174 I HA 0.017 4.125 4.170 -0.102 0.000 0.284 174 I C 0.762 176.832 176.117 -0.078 0.000 1.124 174 I CA -0.281 60.938 61.300 -0.135 0.000 1.417 174 I CB 0.537 38.338 38.000 -0.331 0.000 1.396 174 I HN -0.009 nan 8.210 nan 0.000 0.571 175 R N 6.263 126.699 120.500 -0.106 0.000 2.296 175 R HA 0.261 4.540 4.340 -0.102 0.000 0.323 175 R C -0.785 175.505 176.300 -0.016 0.000 1.067 175 R CA -0.469 55.600 56.100 -0.051 0.000 0.946 175 R CB 0.333 30.592 30.300 -0.068 0.000 0.991 175 R HN 0.421 nan 8.270 nan 0.000 0.448 176 I N 4.237 124.839 120.570 0.054 0.000 2.440 176 I HA 0.194 4.302 4.170 -0.102 0.000 0.294 176 I C 0.953 177.133 176.117 0.105 0.000 0.995 176 I CA -0.198 61.179 61.300 0.128 0.000 1.306 176 I CB 1.199 39.331 38.000 0.219 0.000 1.407 176 I HN 0.771 nan 8.210 nan 0.000 0.501 177 T N 0.017 114.645 114.554 0.123 0.000 2.927 177 T HA 0.368 4.656 4.350 -0.102 0.000 0.286 177 T C 0.515 175.279 174.700 0.107 0.000 1.040 177 T CA -0.642 61.508 62.100 0.083 0.000 1.010 177 T CB 1.763 70.658 68.868 0.046 0.000 1.177 177 T HN 0.427 nan 8.240 nan 0.000 0.546 178 D N 0.512 120.950 120.400 0.063 0.000 2.350 178 D HA -0.014 4.564 4.640 -0.102 0.000 0.216 178 D C 0.945 177.275 176.300 0.050 0.000 0.968 178 D CA 0.576 54.609 54.000 0.054 0.000 0.894 178 D CB -0.113 40.688 40.800 0.002 0.000 0.909 178 D HN 0.465 nan 8.370 nan 0.000 0.520 179 N N -0.040 118.701 118.700 0.068 0.000 2.314 179 N HA 0.098 4.777 4.740 -0.102 0.000 0.200 179 N C 0.153 175.788 175.510 0.209 0.000 1.135 179 N CA 0.212 53.316 53.050 0.089 0.000 0.835 179 N CB 0.571 39.071 38.487 0.023 0.000 0.989 179 N HN 0.277 nan 8.380 nan 0.000 0.478 180 M N 0.102 119.853 119.600 0.253 0.000 2.593 180 M HA 0.482 4.901 4.480 -0.102 0.000 0.290 180 M C -1.235 175.253 176.300 0.314 0.000 1.244 180 M CA -1.061 54.387 55.300 0.246 0.000 0.857 180 M CB 2.592 35.375 32.600 0.306 0.000 1.738 180 M HN -0.067 nan 8.290 nan 0.000 0.461 181 F N -0.009 120.009 119.950 0.113 0.000 2.662 181 F HA 0.901 5.366 4.527 -0.103 0.000 0.312 181 F C -1.110 174.563 175.800 -0.212 0.000 1.113 181 F CA -1.564 56.408 58.000 -0.047 0.000 0.951 181 F CB 0.845 39.759 39.000 -0.144 0.000 1.344 181 F HN 0.868 nan 8.300 nan 0.000 0.462 182 c N 1.738 120.267 118.600 -0.118 0.000 2.779 182 c HA 1.032 5.541 4.570 -0.102 0.000 0.314 182 c C -0.627 173.381 174.090 -0.138 0.000 1.231 182 c CA -0.043 55.992 56.329 -0.490 0.000 1.652 182 c CB 0.797 42.528 42.510 -1.299 0.000 2.198 182 c HN 1.623 nan 8.230 nan 0.000 0.483 183 A N 1.491 124.290 122.820 -0.035 0.000 2.520 183 A HA 0.745 5.003 4.320 -0.102 0.000 0.298 183 A C -1.538 176.145 177.584 0.166 0.000 1.051 183 A CA -0.446 51.622 52.037 0.052 0.000 0.690 183 A CB 0.671 19.707 19.000 0.060 0.000 1.281 183 A HN 0.902 nan 8.150 nan 0.000 0.402 184 Y N 1.473 121.882 120.300 0.182 0.000 2.326 184 Y HA 0.250 4.738 4.550 -0.103 0.000 0.333 184 Y C 1.566 177.577 175.900 0.185 0.000 1.240 184 Y CA -0.138 58.058 58.100 0.160 0.000 1.365 184 Y CB 0.933 39.444 38.460 0.086 0.000 1.289 184 Y HN 0.633 nan 8.280 nan 0.000 0.548 185 K N 1.320 121.947 120.400 0.379 0.000 2.418 185 K HA 0.007 4.265 4.320 -0.102 0.000 0.195 185 K C 0.102 176.804 176.600 0.169 0.000 1.035 185 K CA 0.275 56.738 56.287 0.294 0.000 1.003 185 K CB -0.223 32.426 32.500 0.247 0.000 0.793 185 K HN 0.694 nan 8.250 nan 0.000 0.494 186 K N 1.016 121.201 120.400 -0.357 0.000 2.734 186 K HA -0.259 4.000 4.320 -0.102 0.000 0.553 186 K C 0.071 176.475 176.600 -0.326 0.000 2.461 186 K CA 1.221 57.179 56.287 -0.550 0.000 1.892 186 K CB -0.115 31.613 32.500 -1.286 0.000 1.781 186 K HN 0.214 nan 8.250 nan 0.000 0.604 187 R N -0.572 119.864 120.500 -0.107 0.000 2.987 187 R HA 0.783 5.061 4.340 -0.102 0.000 0.248 187 R C -0.383 176.049 176.300 0.220 0.000 1.264 187 R CA -0.735 55.431 56.100 0.111 0.000 1.026 187 R CB 2.165 32.494 30.300 0.048 0.000 1.286 187 R HN 0.870 nan 8.270 nan 0.000 0.483 188 G N 0.735 109.642 108.800 0.178 0.000 2.379 188 G HA2 0.283 4.181 3.960 -0.102 0.000 0.609 188 G HA3 0.283 4.181 3.960 -0.102 0.000 0.609 188 G C -2.014 172.975 174.900 0.147 0.000 1.484 188 G CA -0.474 44.722 45.100 0.161 0.000 0.921 188 G HN 0.666 nan 8.290 nan 0.000 0.658 189 D N -0.747 119.728 120.400 0.125 0.000 2.807 189 D HA 0.710 5.289 4.640 -0.102 0.000 0.279 189 D C 0.157 176.531 176.300 0.124 0.000 1.247 189 D CA 0.678 54.757 54.000 0.131 0.000 0.749 189 D CB 1.085 41.940 40.800 0.092 0.000 1.264 189 D HN 1.409 nan 8.370 nan 0.000 0.421 190 A N 0.179 123.081 122.820 0.136 0.000 2.287 190 A HA 0.727 4.985 4.320 -0.102 0.000 0.273 190 A C 0.070 177.710 177.584 0.093 0.000 1.091 190 A CA -0.155 51.954 52.037 0.119 0.000 0.817 190 A CB 0.757 19.835 19.000 0.130 0.000 1.069 190 A HN 0.702 nan 8.150 nan 0.000 0.492 191 c N -0.761 117.899 118.600 0.101 0.000 3.321 191 c HA 0.646 5.155 4.570 -0.102 0.000 0.363 191 c C -0.126 174.040 174.090 0.127 0.000 1.705 191 c CA -0.385 56.010 56.329 0.109 0.000 1.298 191 c CB 1.101 43.678 42.510 0.112 0.000 2.086 191 c HN 1.040 nan 8.230 nan 0.000 0.438 192 E N 0.019 120.304 120.200 0.141 0.000 2.465 192 E HA 0.400 4.688 4.350 -0.102 0.000 0.260 192 E C 0.924 177.618 176.600 0.157 0.000 0.980 192 E CA 2.073 58.565 56.400 0.152 0.000 0.927 192 E CB 0.075 29.871 29.700 0.159 0.000 0.934 192 E HN 1.326 nan 8.360 nan 0.000 0.459 193 G N 4.373 113.270 108.800 0.162 0.000 2.254 193 G HA2 -0.252 3.647 3.960 -0.102 0.000 0.225 193 G HA3 -0.252 3.647 3.960 -0.102 0.000 0.225 193 G C 0.787 175.795 174.900 0.180 0.000 1.003 193 G CA 0.261 45.462 45.100 0.168 0.000 0.622 193 G HN 0.603 nan 8.290 nan 0.000 0.507 194 D N 1.155 121.653 120.400 0.163 0.000 2.348 194 D HA 0.195 4.774 4.640 -0.102 0.000 0.211 194 D C 1.369 177.768 176.300 0.165 0.000 0.998 194 D CA 0.727 54.819 54.000 0.153 0.000 0.873 194 D CB 0.091 40.968 40.800 0.127 0.000 0.925 194 D HN 0.369 nan 8.370 nan 0.000 0.524 195 S N -0.405 115.405 115.700 0.183 0.000 2.561 195 S HA 0.247 4.656 4.470 -0.102 0.000 0.294 195 S C 1.590 176.266 174.600 0.128 0.000 1.294 195 S CA 0.890 59.218 58.200 0.213 0.000 1.055 195 S CB 0.805 64.210 63.200 0.340 0.000 0.819 195 S HN 0.486 nan 8.310 nan 0.000 0.503 196 G N 2.067 110.940 108.800 0.122 0.000 2.225 196 G HA2 -0.203 3.696 3.960 -0.102 0.000 0.254 196 G HA3 -0.203 3.696 3.960 -0.102 0.000 0.254 196 G C 0.451 175.446 174.900 0.159 0.000 0.988 196 G CA 0.038 45.194 45.100 0.094 0.000 0.625 196 G HN 1.145 nan 8.290 nan 0.000 0.527 197 G N 0.786 109.695 108.800 0.181 0.000 2.634 197 G HA2 0.578 4.476 3.960 -0.102 0.000 0.255 197 G HA3 0.578 4.476 3.960 -0.102 0.000 0.255 197 G C -1.932 173.111 174.900 0.239 0.000 1.205 197 G CA -0.155 45.063 45.100 0.197 0.000 0.884 197 G HN 0.388 nan 8.290 nan 0.000 0.549 198 P HA 0.329 nan 4.420 nan 0.000 0.290 198 P C -1.506 175.973 177.300 0.298 0.000 1.275 198 P CA -0.564 62.695 63.100 0.265 0.000 0.841 198 P CB 1.661 33.498 31.700 0.227 0.000 1.042 199 F N 4.283 124.330 119.950 0.160 0.000 2.382 199 F HA 0.399 4.865 4.527 -0.102 0.000 0.361 199 F C -0.663 175.207 175.800 0.117 0.000 1.109 199 F CA -0.705 57.347 58.000 0.087 0.000 1.031 199 F CB 0.777 39.741 39.000 -0.061 0.000 1.234 199 F HN 0.162 nan 8.300 nan 0.000 0.445 200 V N 4.265 124.144 119.914 -0.059 0.000 2.881 200 V HA 0.726 4.785 4.120 -0.102 0.000 0.316 200 V C -0.653 175.496 176.094 0.092 0.000 1.070 200 V CA -0.925 61.440 62.300 0.108 0.000 0.976 200 V CB 2.052 33.996 31.823 0.202 0.000 1.038 200 V HN 0.824 nan 8.190 nan 0.000 0.446 201 M N 2.449 122.174 119.600 0.208 0.000 2.501 201 M HA 0.535 4.954 4.480 -0.102 0.000 0.293 201 M C -0.926 175.324 176.300 -0.084 0.000 1.192 201 M CA -0.565 54.777 55.300 0.070 0.000 0.886 201 M CB 2.796 35.423 32.600 0.045 0.000 1.710 201 M HN 0.790 nan 8.290 nan 0.000 0.457 202 K N 1.310 121.409 120.400 -0.502 0.000 2.281 202 K HA 0.378 4.637 4.320 -0.102 0.000 0.272 202 K C 0.220 176.589 176.600 -0.385 0.000 1.048 202 K CA -0.152 55.621 56.287 -0.857 0.000 0.898 202 K CB 1.546 33.073 32.500 -1.622 0.000 1.128 202 K HN 0.763 nan 8.250 nan 0.000 0.460 203 S N 3.868 119.469 115.700 -0.165 0.000 2.159 203 S HA -0.200 4.208 4.470 -0.102 0.000 0.163 203 S C 0.879 175.404 174.600 -0.125 0.000 1.394 203 S CA 1.451 59.604 58.200 -0.079 0.000 2.434 203 S CB -0.439 62.799 63.200 0.064 0.000 0.341 203 S HN 1.038 nan 8.310 nan 0.000 0.348 204 N N 1.160 119.857 118.700 -0.004 0.000 2.231 204 N HA -0.410 4.268 4.740 -0.102 0.000 0.232 204 N C 0.027 175.531 175.510 -0.010 0.000 1.357 204 N CA 1.434 54.491 53.050 0.011 0.000 0.795 204 N CB -1.936 36.582 38.487 0.051 0.000 1.266 204 N HN 0.885 nan 8.380 nan 0.000 0.616 205 N N -2.325 116.344 118.700 -0.052 0.000 2.708 205 N HA -0.282 4.397 4.740 -0.102 0.000 0.249 205 N C -0.949 174.482 175.510 -0.133 0.000 1.097 205 N CA 1.737 54.720 53.050 -0.112 0.000 0.710 205 N CB -1.647 36.796 38.487 -0.073 0.000 1.032 205 N HN 0.625 nan 8.380 nan 0.000 0.551 206 R N -1.190 119.243 120.500 -0.112 0.000 2.604 206 R HA 0.465 4.744 4.340 -0.102 0.000 0.287 206 R C -0.535 175.606 176.300 -0.265 0.000 0.970 206 R CA -0.716 55.293 56.100 -0.151 0.000 0.946 206 R CB 0.697 30.866 30.300 -0.217 0.000 1.127 206 R HN 0.202 nan 8.270 nan 0.000 0.473 207 W N 1.844 123.004 121.300 -0.232 0.000 2.316 207 W HA 0.267 4.869 4.660 -0.096 0.000 0.311 207 W C -0.466 175.737 176.519 -0.528 0.000 1.217 207 W CA 0.086 57.271 57.345 -0.266 0.000 1.199 207 W CB 0.517 29.808 29.460 -0.282 0.000 1.202 207 W HN 0.395 nan 8.180 nan 0.000 0.528 208 Y N 1.332 121.628 120.300 -0.008 0.000 2.409 208 Y HA 0.213 4.702 4.550 -0.101 0.000 0.343 208 Y C 0.139 176.026 175.900 -0.022 0.000 0.973 208 Y CA -1.324 56.745 58.100 -0.051 0.000 1.064 208 Y CB 1.852 40.295 38.460 -0.029 0.000 1.207 208 Y HN 0.303 nan 8.280 nan 0.000 0.452 209 Q N 3.707 123.568 119.800 0.102 0.000 2.361 209 Q HA 0.210 4.489 4.340 -0.102 0.000 0.250 209 Q C 0.016 176.158 176.000 0.237 0.000 1.023 209 Q CA -0.346 55.535 55.803 0.131 0.000 0.915 209 Q CB 0.611 29.388 28.738 0.065 0.000 1.238 209 Q HN 0.772 nan 8.270 nan 0.000 0.451 210 M N 1.906 121.691 119.600 0.308 0.000 2.501 210 M HA 0.276 4.695 4.480 -0.102 0.000 0.261 210 M C 0.711 177.238 176.300 0.380 0.000 1.129 210 M CA 0.479 55.946 55.300 0.279 0.000 1.126 210 M CB 0.300 33.010 32.600 0.182 0.000 1.359 210 M HN 0.568 nan 8.290 nan 0.000 0.471 211 G N 0.332 109.404 108.800 0.454 0.000 2.708 211 G HA2 0.734 4.633 3.960 -0.102 0.000 0.289 211 G HA3 0.734 4.633 3.960 -0.102 0.000 0.289 211 G C -1.491 173.609 174.900 0.332 0.000 1.416 211 G CA -0.593 44.713 45.100 0.345 0.000 0.829 211 G HN 0.119 nan 8.290 nan 0.000 0.480 212 I N 0.467 121.199 120.570 0.270 0.000 2.498 212 I HA 0.266 4.375 4.170 -0.102 0.000 0.290 212 I C -0.047 176.229 176.117 0.265 0.000 1.032 212 I CA -1.080 60.383 61.300 0.271 0.000 1.073 212 I CB 2.422 40.544 38.000 0.204 0.000 1.251 212 I HN 0.130 nan 8.210 nan 0.000 0.426 213 V N 5.221 125.302 119.914 0.278 0.000 2.458 213 V HA -0.041 4.018 4.120 -0.102 0.000 0.287 213 V C 0.867 177.005 176.094 0.074 0.000 1.009 213 V CA 0.759 63.104 62.300 0.076 0.000 1.091 213 V CB 0.625 32.540 31.823 0.154 0.000 0.960 213 V HN 0.969 nan 8.190 nan 0.000 0.476 214 S N 5.541 121.185 115.700 -0.093 0.000 2.783 214 S HA 0.333 4.742 4.470 -0.102 0.000 0.205 214 S C 0.058 174.725 174.600 0.111 0.000 0.910 214 S CA -0.014 58.264 58.200 0.131 0.000 0.861 214 S CB 0.479 63.765 63.200 0.143 0.000 0.830 214 S HN 0.859 nan 8.310 nan 0.000 0.630 215 W N -0.053 121.162 121.300 -0.141 0.000 3.025 215 W HA 0.676 5.275 4.660 -0.103 0.000 0.343 215 W C -0.581 175.925 176.519 -0.021 0.000 1.246 215 W CA -0.691 56.578 57.345 -0.126 0.000 1.178 215 W CB 0.438 29.800 29.460 -0.163 0.000 1.463 215 W HN 0.542 nan 8.180 nan 0.000 0.578 216 G N 0.293 109.260 108.800 0.278 0.000 2.601 216 G HA2 0.458 4.356 3.960 -0.102 0.000 0.291 216 G HA3 0.458 4.356 3.960 -0.102 0.000 0.291 216 G C -1.856 173.211 174.900 0.278 0.000 1.456 216 G CA -0.833 44.374 45.100 0.178 0.000 0.804 216 G HN 0.492 nan 8.290 nan 0.000 0.499 220 c N 0.706 119.348 118.600 0.070 0.000 2.955 220 c HA 0.789 5.297 4.570 -0.102 0.000 0.229 220 c C 0.208 174.331 174.090 0.055 0.000 1.842 220 c CA -0.525 55.845 56.329 0.069 0.000 1.539 220 c CB -1.553 41.010 42.510 0.089 0.000 2.869 220 c HN 0.591 nan 8.230 nan 0.000 0.503 221 R N 0.318 120.813 120.500 -0.009 0.000 3.329 221 R HA 0.140 4.419 4.340 -0.102 0.000 0.251 221 R C -2.028 174.235 176.300 -0.062 0.000 1.023 221 R CA -0.651 55.440 56.100 -0.015 0.000 1.009 221 R CB 0.576 30.878 30.300 0.003 0.000 1.250 221 R HN 0.220 nan 8.270 nan 0.000 0.518 222 D N 1.032 121.408 120.400 -0.041 0.000 2.455 222 D HA 0.174 4.753 4.640 -0.102 0.000 0.241 222 D C 1.385 177.637 176.300 -0.080 0.000 1.138 222 D CA 2.143 56.109 54.000 -0.057 0.000 0.877 222 D CB 1.115 41.907 40.800 -0.014 0.000 1.187 222 D HN 0.803 nan 8.370 nan 0.000 0.451 223 G N 1.659 110.373 108.800 -0.143 0.000 2.205 223 G HA2 -0.251 3.648 3.960 -0.102 0.000 0.261 223 G HA3 -0.251 3.648 3.960 -0.102 0.000 0.261 223 G C 0.382 175.169 174.900 -0.188 0.000 0.980 223 G CA 0.232 45.275 45.100 -0.094 0.000 0.632 223 G HN 0.422 nan 8.290 nan 0.000 0.533 224 K N -0.374 119.823 120.400 -0.338 0.000 2.166 224 K HA 0.789 5.047 4.320 -0.102 0.000 0.245 224 K C -0.772 175.458 176.600 -0.617 0.000 0.967 224 K CA -0.642 55.507 56.287 -0.230 0.000 0.863 224 K CB 1.452 33.924 32.500 -0.046 0.000 1.107 224 K HN 0.239 nan 8.250 nan 0.000 0.436 225 Y N -1.558 118.765 120.300 0.038 0.000 2.553 225 Y HA 0.431 4.920 4.550 -0.103 0.000 0.347 225 Y C 0.742 176.531 175.900 -0.186 0.000 1.019 225 Y CA -1.165 56.877 58.100 -0.097 0.000 1.032 225 Y CB 1.937 40.253 38.460 -0.240 0.000 1.284 225 Y HN 0.681 nan 8.280 nan 0.000 0.466 226 G N 1.098 109.865 108.800 -0.055 0.000 2.415 226 G HA2 0.467 4.366 3.960 -0.102 0.000 0.269 226 G HA3 0.467 4.366 3.960 -0.102 0.000 0.269 226 G C -1.451 173.097 174.900 -0.587 0.000 1.209 226 G CA -0.143 44.818 45.100 -0.231 0.000 0.835 226 G HN 0.317 nan 8.290 nan 0.000 0.534 227 F N 0.500 119.920 119.950 -0.883 0.000 2.450 227 F HA 0.560 5.025 4.527 -0.103 0.000 0.332 227 F C -0.387 174.779 175.800 -1.057 0.000 1.093 227 F CA -0.397 57.031 58.000 -0.953 0.000 1.003 227 F CB 1.987 40.057 39.000 -1.550 0.000 1.151 227 F HN 0.329 nan 8.300 nan 0.000 0.474 228 Y N -0.112 119.800 120.300 -0.647 0.000 2.499 228 Y HA 0.407 4.895 4.550 -0.104 0.000 0.347 228 Y C 0.140 175.721 175.900 -0.531 0.000 0.987 228 Y CA -1.422 56.266 58.100 -0.687 0.000 1.044 228 Y CB 1.645 39.355 38.460 -1.249 0.000 1.245 228 Y HN 0.399 nan 8.280 nan 0.000 0.461 229 T N 2.617 117.133 114.554 -0.063 0.000 2.834 229 T HA -0.033 4.255 4.350 -0.102 0.000 0.298 229 T C -0.177 174.608 174.700 0.142 0.000 0.966 229 T CA -0.111 62.034 62.100 0.074 0.000 1.141 229 T CB -0.188 68.760 68.868 0.133 0.000 0.905 229 T HN 0.460 nan 8.240 nan 0.000 0.535 230 H N 4.585 123.743 119.070 0.146 0.000 3.157 230 H HA 0.134 4.628 4.556 -0.102 0.000 0.260 230 H C 1.065 176.536 175.328 0.237 0.000 1.232 230 H CA -0.520 55.709 56.048 0.300 0.000 1.488 230 H CB -0.104 29.826 29.762 0.280 0.000 1.548 230 H HN 0.398 nan 8.280 nan 0.000 0.487 231 V N 5.979 126.140 119.914 0.411 0.000 2.282 231 V HA -0.311 3.747 4.120 -0.102 0.000 0.249 231 V C 2.233 178.541 176.094 0.356 0.000 1.057 231 V CA 2.010 64.515 62.300 0.341 0.000 1.032 231 V CB -0.913 31.088 31.823 0.296 0.000 0.645 231 V HN 0.605 nan 8.190 nan 0.000 0.447 232 F N 1.009 121.178 119.950 0.364 0.000 2.171 232 F HA -0.137 4.328 4.527 -0.103 0.000 0.300 232 F C 2.544 178.457 175.800 0.189 0.000 1.090 232 F CA 1.599 59.758 58.000 0.264 0.000 1.293 232 F CB -0.356 38.793 39.000 0.249 0.000 1.013 232 F HN -0.071 nan 8.300 nan 0.000 0.486 233 R N 0.212 120.688 120.500 -0.040 0.000 2.241 233 R HA -0.050 4.229 4.340 -0.102 0.000 0.224 233 R C 1.330 177.523 176.300 -0.179 0.000 1.101 233 R CA 1.086 57.013 56.100 -0.289 0.000 0.995 233 R CB -0.372 29.718 30.300 -0.351 0.000 0.870 233 R HN 0.378 nan 8.270 nan 0.000 0.463 234 L N -0.485 120.716 121.223 -0.037 0.000 3.014 234 L HA 0.172 4.451 4.340 -0.102 0.000 0.263 234 L C 1.801 178.759 176.870 0.146 0.000 1.207 234 L CA -0.128 54.769 54.840 0.094 0.000 1.017 234 L CB 0.248 42.405 42.059 0.164 0.000 1.360 234 L HN -0.077 nan 8.230 nan 0.000 0.560 235 K N 0.892 121.270 120.400 -0.038 0.000 2.147 235 K HA -0.178 4.081 4.320 -0.102 0.000 0.205 235 K C 1.786 178.377 176.600 -0.014 0.000 1.049 235 K CA 1.222 57.498 56.287 -0.017 0.000 0.936 235 K CB 0.315 32.763 32.500 -0.087 0.000 0.722 235 K HN 0.020 nan 8.250 nan 0.000 0.446 236 K N -0.072 120.308 120.400 -0.034 0.000 2.063 236 K HA -0.184 4.075 4.320 -0.102 0.000 0.208 236 K C 1.403 178.027 176.600 0.040 0.000 1.048 236 K CA 1.543 57.825 56.287 -0.007 0.000 0.928 236 K CB -0.570 31.929 32.500 -0.001 0.000 0.713 236 K HN 0.374 nan 8.250 nan 0.000 0.442 237 W N 1.026 122.310 121.300 -0.026 0.000 2.381 237 W HA -0.050 4.548 4.660 -0.104 0.000 0.301 237 W C 1.458 177.943 176.519 -0.056 0.000 1.205 237 W CA 1.209 58.539 57.345 -0.026 0.000 1.285 237 W CB -0.207 29.282 29.460 0.048 0.000 1.133 237 W HN -0.039 nan 8.180 nan 0.000 0.521 238 I N 0.664 121.156 120.570 -0.130 0.000 2.163 238 I HA -0.393 3.715 4.170 -0.102 0.000 0.243 238 I C 2.526 178.357 176.117 -0.477 0.000 1.085 238 I CA 1.877 62.939 61.300 -0.396 0.000 1.347 238 I CB -0.815 37.133 38.000 -0.087 0.000 1.044 238 I HN 0.101 nan 8.210 nan 0.000 0.408 239 Q N 0.473 120.100 119.800 -0.288 0.000 2.124 239 Q HA -0.255 4.024 4.340 -0.102 0.000 0.202 239 Q C 2.247 178.055 176.000 -0.320 0.000 0.977 239 Q CA 1.474 57.117 55.803 -0.266 0.000 0.850 239 Q CB -0.168 28.482 28.738 -0.147 0.000 0.901 239 Q HN 0.399 nan 8.270 nan 0.000 0.429 240 K N 0.586 120.796 120.400 -0.317 0.000 2.032 240 K HA -0.170 4.089 4.320 -0.102 0.000 0.209 240 K C 2.089 178.448 176.600 -0.401 0.000 1.048 240 K CA 1.451 57.558 56.287 -0.300 0.000 0.927 240 K CB -0.249 32.118 32.500 -0.222 0.000 0.712 240 K HN 0.160 nan 8.250 nan 0.000 0.441 241 V N 0.985 120.545 119.914 -0.590 0.000 2.427 241 V HA -0.175 3.884 4.120 -0.102 0.000 0.248 241 V C 1.972 177.734 176.094 -0.553 0.000 1.051 241 V CA 1.549 63.523 62.300 -0.544 0.000 1.048 241 V CB -0.210 31.054 31.823 -0.933 0.000 0.666 241 V HN 0.355 nan 8.190 nan 0.000 0.456 242 I N 1.651 121.779 120.570 -0.737 0.000 2.202 242 I HA -0.151 3.958 4.170 -0.102 0.000 0.242 242 I C 1.845 177.749 176.117 -0.355 0.000 1.091 242 I CA 1.992 62.836 61.300 -0.759 0.000 1.368 242 I CB -0.517 36.997 38.000 -0.811 0.000 1.058 242 I HN 0.567 nan 8.210 nan 0.000 0.410 243 D N -0.413 119.804 120.400 -0.305 0.000 2.325 243 D HA -0.124 4.455 4.640 -0.102 0.000 0.234 243 D C 1.465 177.621 176.300 -0.241 0.000 1.122 243 D CA 0.144 54.020 54.000 -0.206 0.000 0.850 243 D CB 0.028 40.730 40.800 -0.164 0.000 0.921 243 D HN 0.437 nan 8.370 nan 0.000 0.513 244 Q N -0.864 118.720 119.800 -0.360 0.000 2.580 244 Q HA 0.147 4.426 4.340 -0.102 0.000 0.239 244 Q C 0.322 175.934 176.000 -0.646 0.000 0.873 244 Q CA 0.188 55.627 55.803 -0.606 0.000 0.951 244 Q CB 0.229 28.383 28.738 -0.973 0.000 1.172 244 Q HN 0.306 nan 8.270 nan 0.000 0.616 245 F N -0.842 119.097 119.950 -0.017 0.000 2.706 245 F HA 0.439 4.905 4.527 -0.102 0.000 0.313 245 F C 1.619 177.570 175.800 0.252 0.000 1.096 245 F CA 0.070 58.143 58.000 0.123 0.000 1.219 245 F CB 0.306 39.421 39.000 0.191 0.000 1.051 245 F HN 0.147 nan 8.300 nan 0.000 0.568 246 G N 0.869 109.883 108.800 0.357 0.000 2.480 246 G HA2 0.217 4.115 3.960 -0.102 0.000 0.216 246 G HA3 0.217 4.115 3.960 -0.102 0.000 0.216 246 G C 0.516 175.588 174.900 0.286 0.000 1.200 246 G CA 1.573 46.951 45.100 0.463 0.000 0.782 246 G HN 0.502 nan 8.290 nan 0.000 0.554 247 E N 0.000 120.297 120.200 0.162 0.000 2.725 247 E HA 0.000 4.289 4.350 -0.102 0.000 0.291 247 E CA 0.000 nan 56.400 nan 0.000 0.976 247 E CB 0.000 nan 29.700 nan 0.000 0.812 247 E HN 0.000 nan 8.360 nan 0.000 0.440