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 1l8b_1_B DATA FIRST_RESID 28 DATA SEQUENCE VANPEHYIKH PLQNRWALWF FKNDKSKTWQ ANLRLISKFD TVEDFWALYN DATA SEQUENCE HIQLSSNLMP GCDYSLFKDG IEPMWEDEKN KRGGRWLITL NKQQRRSDLD DATA SEQUENCE RFWLETLLCL IGESFDDYSD DVCGAVVNVR AKGDKIAIWT TECENRDAVT DATA SEQUENCE HIGRVYKERL GLPPKIVIGY QSHADTATKS GSTTKNRFVV 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 28 V HA 0.000 nan 4.120 nan 0.000 0.244 28 V C 0.000 176.116 176.094 0.037 0.000 1.182 28 V CA 0.000 62.316 62.300 0.027 0.000 1.235 28 V CB 0.000 31.831 31.823 0.013 0.000 1.184 29 A N 2.761 125.615 122.820 0.056 0.000 2.440 29 A HA 0.583 4.902 4.320 -0.002 0.000 0.251 29 A C 0.128 177.732 177.584 0.034 0.000 1.089 29 A CA 0.146 52.241 52.037 0.097 0.000 0.779 29 A CB 0.105 19.211 19.000 0.176 0.000 1.022 29 A HN 0.822 nan 8.150 nan 0.000 0.492 30 N N 3.292 121.947 118.700 -0.075 0.000 2.426 30 N HA 0.264 5.003 4.740 -0.002 0.000 0.257 30 N C -1.663 173.797 175.510 -0.083 0.000 1.002 30 N CA -2.222 50.691 53.050 -0.228 0.000 0.942 30 N CB 1.519 39.619 38.487 -0.645 0.000 1.112 30 N HN 0.313 nan 8.380 nan 0.000 0.499 31 P HA -0.125 nan 4.420 nan 0.000 0.221 31 P C 0.359 177.768 177.300 0.182 0.000 1.145 31 P CA 1.160 64.359 63.100 0.165 0.000 0.795 31 P CB 0.494 32.224 31.700 0.050 0.000 0.775 32 E N -0.643 119.577 120.200 0.033 0.000 2.268 32 E HA -0.174 4.174 4.350 -0.002 0.000 0.195 32 E C 1.751 178.421 176.600 0.118 0.000 0.995 32 E CA 0.649 57.080 56.400 0.052 0.000 0.836 32 E CB -0.630 29.077 29.700 0.012 0.000 0.763 32 E HN 0.638 nan 8.360 nan 0.000 0.491 33 H N -1.197 117.868 119.070 -0.008 0.000 2.546 33 H HA -0.066 4.489 4.556 -0.002 0.000 0.277 33 H C 0.712 175.856 175.328 -0.307 0.000 1.004 33 H CA 0.424 56.359 56.048 -0.187 0.000 1.231 33 H CB 0.175 29.756 29.762 -0.302 0.000 1.382 33 H HN 0.207 nan 8.280 nan 0.000 0.580 34 Y N 0.201 120.578 120.300 0.129 0.000 2.468 34 Y HA 0.176 4.725 4.550 -0.002 0.000 0.268 34 Y C 0.654 176.590 175.900 0.060 0.000 1.177 34 Y CA -0.390 57.767 58.100 0.095 0.000 1.265 34 Y CB 0.162 38.665 38.460 0.073 0.000 1.103 34 Y HN 0.050 nan 8.280 nan 0.000 0.522 35 I N 1.629 122.267 120.570 0.112 0.000 2.710 35 I HA -0.075 4.094 4.170 -0.002 0.000 0.286 35 I C 0.444 176.549 176.117 -0.021 0.000 1.181 35 I CA 0.136 61.461 61.300 0.041 0.000 1.430 35 I CB 0.501 38.497 38.000 -0.007 0.000 1.367 35 I HN 0.081 nan 8.210 nan 0.000 0.577 36 K N 4.779 125.207 120.400 0.046 0.000 2.319 36 K HA 0.123 4.441 4.320 -0.002 0.000 0.265 36 K C -0.694 175.914 176.600 0.013 0.000 1.000 36 K CA -0.270 56.083 56.287 0.111 0.000 0.943 36 K CB 0.264 32.851 32.500 0.144 0.000 0.950 36 K HN 0.411 nan 8.250 nan 0.000 0.485 37 H N 2.620 121.746 119.070 0.094 0.000 2.604 37 H HA 0.160 4.715 4.556 -0.002 0.000 0.306 37 H C -2.102 173.285 175.328 0.098 0.000 1.075 37 H CA -1.917 54.181 56.048 0.084 0.000 1.357 37 H CB 0.306 30.116 29.762 0.079 0.000 1.426 37 H HN 0.376 nan 8.280 nan 0.000 0.470 38 P HA 0.089 nan 4.420 nan 0.000 0.274 38 P C -0.404 176.984 177.300 0.146 0.000 1.231 38 P CA -0.309 62.874 63.100 0.139 0.000 0.790 38 P CB 1.576 33.329 31.700 0.088 0.000 0.951 39 L N 1.773 123.091 121.223 0.157 0.000 2.400 39 L HA 0.275 4.613 4.340 -0.002 0.000 0.264 39 L C 2.115 179.061 176.870 0.128 0.000 1.061 39 L CA -0.628 54.309 54.840 0.162 0.000 0.799 39 L CB 0.454 42.662 42.059 0.248 0.000 1.240 39 L HN 0.356 nan 8.230 nan 0.000 0.461 40 Q N 0.077 119.954 119.800 0.127 0.000 2.378 40 Q HA 0.025 4.364 4.340 -0.002 0.000 0.205 40 Q C -0.379 175.644 176.000 0.037 0.000 0.954 40 Q CA 0.842 56.693 55.803 0.080 0.000 0.901 40 Q CB 0.204 28.989 28.738 0.078 0.000 0.981 40 Q HN 0.566 nan 8.270 nan 0.000 0.483 41 N N -0.318 118.411 118.700 0.049 0.000 2.455 41 N HA 0.295 5.034 4.740 -0.002 0.000 0.278 41 N C -1.361 173.994 175.510 -0.258 0.000 1.291 41 N CA -0.732 52.199 53.050 -0.197 0.000 0.780 41 N CB 1.939 40.121 38.487 -0.509 0.000 1.520 41 N HN -0.105 nan 8.380 nan 0.000 0.486 42 R N 0.841 121.109 120.500 -0.387 0.000 2.368 42 R HA 0.448 4.786 4.340 -0.002 0.000 0.302 42 R C -1.450 174.510 176.300 -0.565 0.000 1.002 42 R CA -0.348 55.572 56.100 -0.300 0.000 0.929 42 R CB 0.681 30.877 30.300 -0.172 0.000 1.073 42 R HN 0.524 nan 8.270 nan 0.000 0.464 43 W N 2.207 123.214 121.300 -0.489 0.000 2.799 43 W HA 0.669 5.328 4.660 -0.001 0.000 0.349 43 W C -0.773 175.462 176.519 -0.473 0.000 1.100 43 W CA -0.683 56.355 57.345 -0.511 0.000 1.174 43 W CB 2.043 31.062 29.460 -0.735 0.000 1.427 43 W HN 0.621 nan 8.180 nan 0.000 0.547 44 A N 2.260 125.160 122.820 0.134 0.000 2.356 44 A HA 0.752 5.071 4.320 -0.002 0.000 0.310 44 A C -1.983 175.779 177.584 0.297 0.000 1.075 44 A CA -0.751 51.360 52.037 0.123 0.000 0.746 44 A CB 1.189 20.261 19.000 0.120 0.000 1.221 44 A HN 0.664 nan 8.150 nan 0.000 0.443 45 L N 2.042 123.384 121.223 0.199 0.000 2.289 45 L HA 0.837 5.176 4.340 -0.002 0.000 0.285 45 L C -1.400 175.558 176.870 0.146 0.000 1.049 45 L CA -0.301 54.729 54.840 0.318 0.000 0.804 45 L CB 0.420 42.657 42.059 0.297 0.000 1.195 45 L HN 0.694 nan 8.230 nan 0.000 0.428 46 W N 4.750 126.234 121.300 0.307 0.000 2.781 46 W HA 0.587 5.245 4.660 -0.002 0.000 0.345 46 W C -0.990 175.774 176.519 0.409 0.000 1.085 46 W CA -0.359 57.147 57.345 0.268 0.000 1.198 46 W CB 1.474 31.021 29.460 0.145 0.000 1.423 46 W HN 0.371 nan 8.180 nan 0.000 0.532 47 F N 2.791 122.985 119.950 0.407 0.000 2.565 47 F HA 0.674 5.200 4.527 -0.002 0.000 0.313 47 F C -1.812 174.100 175.800 0.186 0.000 1.091 47 F CA -2.197 55.979 58.000 0.294 0.000 0.915 47 F CB 1.223 40.353 39.000 0.217 0.000 1.208 47 F HN 0.168 nan 8.300 nan 0.000 0.453 48 F N 5.660 125.024 119.950 -0.977 0.000 2.518 48 F HA 0.594 5.119 4.527 -0.002 0.000 0.323 48 F C -1.457 173.672 175.800 -1.119 0.000 1.129 48 F CA -0.626 56.862 58.000 -0.852 0.000 0.920 48 F CB 1.219 39.871 39.000 -0.579 0.000 1.160 48 F HN 0.484 nan 8.300 nan 0.000 0.440 49 K N 4.870 124.402 120.400 -1.446 0.000 2.463 49 K HA 0.300 4.619 4.320 -0.002 0.000 0.255 49 K C -1.144 174.782 176.600 -1.123 0.000 0.942 49 K CA -0.581 55.133 56.287 -0.954 0.000 0.814 49 K CB 0.926 33.171 32.500 -0.425 0.000 1.122 49 K HN 0.558 nan 8.250 nan 0.000 0.425 50 N N 3.995 122.228 118.700 -0.777 0.000 2.421 50 N HA -0.026 4.713 4.740 -0.002 0.000 0.260 50 N C -1.260 174.091 175.510 -0.265 0.000 1.173 50 N CA 0.121 52.871 53.050 -0.501 0.000 0.960 50 N CB 0.477 38.937 38.487 -0.044 0.000 1.273 50 N HN 0.645 nan 8.380 nan 0.000 0.497 51 D N 3.062 123.296 120.400 -0.276 0.000 2.396 51 D HA 0.110 4.749 4.640 -0.002 0.000 0.225 51 D C 0.628 176.876 176.300 -0.087 0.000 1.121 51 D CA -0.222 53.687 54.000 -0.151 0.000 0.853 51 D CB 0.764 41.474 40.800 -0.149 0.000 1.043 51 D HN 0.382 nan 8.370 nan 0.000 0.500 52 K N 1.059 121.434 120.400 -0.043 0.000 2.519 52 K HA -0.089 4.230 4.320 -0.002 0.000 0.196 52 K C 1.640 178.240 176.600 0.000 0.000 1.041 52 K CA 0.681 56.966 56.287 -0.004 0.000 0.954 52 K CB 0.121 32.626 32.500 0.008 0.000 0.774 52 K HN 0.316 nan 8.250 nan 0.000 0.480 53 S N 0.190 115.881 115.700 -0.015 0.000 2.593 53 S HA 0.064 4.533 4.470 -0.002 0.000 0.217 53 S C 0.339 174.936 174.600 -0.005 0.000 0.966 53 S CA -0.101 58.094 58.200 -0.008 0.000 0.914 53 S CB 0.097 63.289 63.200 -0.014 0.000 0.776 53 S HN 0.091 nan 8.310 nan 0.000 0.523 54 K N 1.334 121.728 120.400 -0.011 0.000 2.395 54 K HA 0.453 4.772 4.320 -0.002 0.000 0.245 54 K C -0.324 176.292 176.600 0.027 0.000 1.017 54 K CA -0.688 55.596 56.287 -0.005 0.000 0.852 54 K CB 1.432 33.911 32.500 -0.036 0.000 1.311 54 K HN 0.244 nan 8.250 nan 0.000 0.452 55 T N -2.528 112.055 114.554 0.048 0.000 2.860 55 T HA -0.003 4.346 4.350 -0.002 0.000 0.299 55 T C 0.938 175.732 174.700 0.155 0.000 1.045 55 T CA -0.452 61.712 62.100 0.107 0.000 1.071 55 T CB 0.482 69.413 68.868 0.105 0.000 0.985 55 T HN 0.803 nan 8.240 nan 0.000 0.537 56 W N 1.296 122.628 121.300 0.053 0.000 2.318 56 W HA -0.214 4.445 4.660 -0.002 0.000 0.313 56 W C 2.730 179.321 176.519 0.120 0.000 1.221 56 W CA 1.744 59.160 57.345 0.119 0.000 1.266 56 W CB -0.232 29.221 29.460 -0.012 0.000 1.150 56 W HN 0.933 nan 8.180 nan 0.000 0.496 57 Q N -0.048 119.948 119.800 0.327 0.000 2.124 57 Q HA -0.206 4.133 4.340 -0.002 0.000 0.202 57 Q C 2.186 178.169 176.000 -0.030 0.000 0.977 57 Q CA 1.983 57.869 55.803 0.139 0.000 0.850 57 Q CB -0.523 28.328 28.738 0.187 0.000 0.901 57 Q HN 0.305 nan 8.270 nan 0.000 0.429 58 A N 0.513 123.329 122.820 -0.007 0.000 2.121 58 A HA -0.093 4.226 4.320 -0.002 0.000 0.218 58 A C 1.399 178.917 177.584 -0.110 0.000 1.154 58 A CA 1.005 53.021 52.037 -0.035 0.000 0.679 58 A CB -0.200 18.791 19.000 -0.014 0.000 0.795 58 A HN 0.402 nan 8.150 nan 0.000 0.458 59 N N -0.580 117.994 118.700 -0.209 0.000 2.336 59 N HA 0.088 4.827 4.740 -0.002 0.000 0.189 59 N C -0.146 175.129 175.510 -0.392 0.000 1.113 59 N CA 0.043 52.857 53.050 -0.394 0.000 0.858 59 N CB 0.039 38.107 38.487 -0.699 0.000 0.970 59 N HN 0.375 nan 8.380 nan 0.000 0.471 60 L N 1.224 122.311 121.223 -0.228 0.000 2.349 60 L HA 0.316 4.655 4.340 -0.002 0.000 0.275 60 L C 0.011 176.948 176.870 0.111 0.000 1.115 60 L CA -0.077 54.715 54.840 -0.079 0.000 0.820 60 L CB 0.625 42.590 42.059 -0.157 0.000 1.135 60 L HN -0.122 nan 8.230 nan 0.000 0.445 61 R N 3.734 124.380 120.500 0.244 0.000 2.538 61 R HA 0.491 4.830 4.340 -0.002 0.000 0.292 61 R C -1.788 174.613 176.300 0.169 0.000 1.008 61 R CA -0.675 55.550 56.100 0.208 0.000 0.896 61 R CB 1.068 31.462 30.300 0.156 0.000 1.187 61 R HN 0.552 nan 8.270 nan 0.000 0.440 62 L N 6.260 127.385 121.223 -0.162 0.000 2.369 62 L HA 0.336 4.675 4.340 -0.002 0.000 0.279 62 L C 0.217 176.926 176.870 -0.268 0.000 1.108 62 L CA 0.557 55.016 54.840 -0.635 0.000 0.852 62 L CB 0.373 41.900 42.059 -0.886 0.000 1.169 62 L HN 0.910 nan 8.230 nan 0.000 0.452 63 I N 2.205 122.667 120.570 -0.181 0.000 2.385 63 I HA 0.093 4.261 4.170 -0.002 0.000 0.244 63 I C 0.874 176.953 176.117 -0.064 0.000 1.089 63 I CA 0.651 61.920 61.300 -0.052 0.000 1.410 63 I CB 0.002 38.031 38.000 0.047 0.000 1.117 63 I HN 0.721 nan 8.210 nan 0.000 0.429 64 S N -0.726 114.938 115.700 -0.060 0.000 2.595 64 S HA 0.427 4.896 4.470 -0.002 0.000 0.270 64 S C -1.597 173.039 174.600 0.061 0.000 1.145 64 S CA -0.847 57.357 58.200 0.005 0.000 0.825 64 S CB 1.395 64.634 63.200 0.064 0.000 1.107 64 S HN 0.041 nan 8.310 nan 0.000 0.461 65 K N 0.947 121.402 120.400 0.092 0.000 2.340 65 K HA 0.815 5.133 4.320 -0.002 0.000 0.244 65 K C -1.428 175.311 176.600 0.231 0.000 0.973 65 K CA -0.681 55.652 56.287 0.076 0.000 0.828 65 K CB 1.679 34.174 32.500 -0.009 0.000 1.226 65 K HN 0.547 nan 8.250 nan 0.000 0.437 66 F N -0.863 119.167 119.950 0.134 0.000 2.703 66 F HA 0.381 4.907 4.527 -0.002 0.000 0.308 66 F C -1.121 174.791 175.800 0.186 0.000 1.126 66 F CA -1.113 56.972 58.000 0.143 0.000 0.959 66 F CB 1.223 40.315 39.000 0.152 0.000 1.297 66 F HN 0.520 nan 8.300 nan 0.000 0.441 67 D N -0.967 119.631 120.400 0.330 0.000 2.651 67 D HA 0.257 4.896 4.640 -0.002 0.000 0.280 67 D C -0.370 176.096 176.300 0.278 0.000 1.496 67 D CA 0.288 54.434 54.000 0.243 0.000 0.792 67 D CB 0.268 41.132 40.800 0.107 0.000 1.144 67 D HN 0.846 nan 8.370 nan 0.000 0.470 68 T N -3.861 110.906 114.554 0.355 0.000 2.883 68 T HA 0.458 4.807 4.350 -0.002 0.000 0.296 68 T C 0.964 175.835 174.700 0.286 0.000 1.117 68 T CA -0.597 61.668 62.100 0.276 0.000 1.006 68 T CB 1.611 70.614 68.868 0.226 0.000 1.191 68 T HN -0.238 nan 8.240 nan 0.000 0.508 69 V N 1.144 121.208 119.914 0.251 0.000 2.295 69 V HA -0.099 4.020 4.120 -0.002 0.000 0.246 69 V C 2.663 178.947 176.094 0.316 0.000 1.049 69 V CA 2.116 64.566 62.300 0.249 0.000 1.024 69 V CB -1.003 30.955 31.823 0.225 0.000 0.648 69 V HN 0.938 nan 8.190 nan 0.000 0.447 70 E N 0.291 120.659 120.200 0.280 0.000 2.085 70 E HA -0.207 4.142 4.350 -0.002 0.000 0.194 70 E C 1.976 178.685 176.600 0.181 0.000 0.994 70 E CA 1.559 58.110 56.400 0.251 0.000 0.801 70 E CB -0.344 29.481 29.700 0.208 0.000 0.743 70 E HN 0.579 nan 8.360 nan 0.000 0.453 71 D N -0.435 120.054 120.400 0.148 0.000 2.178 71 D HA -0.133 4.506 4.640 -0.002 0.000 0.202 71 D C 1.691 177.895 176.300 -0.160 0.000 0.974 71 D CA 0.539 54.577 54.000 0.063 0.000 0.841 71 D CB -0.255 40.645 40.800 0.167 0.000 0.953 71 D HN 0.146 nan 8.370 nan 0.000 0.478 72 F N 0.228 119.927 119.950 -0.419 0.000 2.075 72 F HA -0.166 4.360 4.527 -0.002 0.000 0.297 72 F C 1.959 177.434 175.800 -0.541 0.000 1.113 72 F CA 1.431 58.869 58.000 -0.936 0.000 1.218 72 F CB -0.690 37.769 39.000 -0.903 0.000 0.984 72 F HN -0.068 nan 8.300 nan 0.000 0.472 73 W N 0.408 121.490 121.300 -0.363 0.000 2.374 73 W HA -0.045 4.615 4.660 -0.001 0.000 0.288 73 W C 2.631 179.032 176.519 -0.196 0.000 1.218 73 W CA 1.394 58.535 57.345 -0.339 0.000 1.245 73 W CB -0.859 28.557 29.460 -0.072 0.000 1.126 73 W HN 0.136 nan 8.180 nan 0.000 0.545 74 A N 0.017 122.880 122.820 0.071 0.000 1.933 74 A HA -0.196 4.123 4.320 -0.002 0.000 0.218 74 A C 1.898 179.505 177.584 0.038 0.000 1.175 74 A CA 1.679 53.764 52.037 0.081 0.000 0.628 74 A CB -0.894 18.095 19.000 -0.017 0.000 0.814 74 A HN 0.284 nan 8.150 nan 0.000 0.444 75 L N -1.903 119.221 121.223 -0.166 0.000 2.044 75 L HA -0.077 4.262 4.340 -0.002 0.000 0.205 75 L C 2.302 179.070 176.870 -0.171 0.000 1.075 75 L CA 2.267 56.995 54.840 -0.187 0.000 0.747 75 L CB -0.958 40.919 42.059 -0.304 0.000 0.903 75 L HN 0.494 nan 8.230 nan 0.000 0.435 76 Y N 0.561 120.567 120.300 -0.490 0.000 2.165 76 Y HA -0.261 4.288 4.550 -0.002 0.000 0.286 76 Y C 2.287 178.105 175.900 -0.137 0.000 1.155 76 Y CA 2.092 59.943 58.100 -0.416 0.000 1.164 76 Y CB -0.335 37.663 38.460 -0.770 0.000 0.978 76 Y HN 0.356 nan 8.280 nan 0.000 0.513 77 N N -0.728 117.960 118.700 -0.019 0.000 2.512 77 N HA -0.113 4.626 4.740 -0.002 0.000 0.183 77 N C 0.664 175.991 175.510 -0.305 0.000 1.073 77 N CA 1.240 54.223 53.050 -0.111 0.000 0.911 77 N CB -0.262 38.215 38.487 -0.016 0.000 0.964 77 N HN 0.576 nan 8.380 nan 0.000 0.447 78 H N -0.769 118.212 119.070 -0.149 0.000 2.740 78 H HA 0.288 4.843 4.556 -0.002 0.000 0.265 78 H C 0.780 176.031 175.328 -0.128 0.000 0.978 78 H CA -0.277 55.701 56.048 -0.117 0.000 1.198 78 H CB 0.644 30.355 29.762 -0.085 0.000 1.467 78 H HN 0.203 nan 8.280 nan 0.000 0.511 79 I N -1.347 119.170 120.570 -0.088 0.000 2.783 79 I HA 0.391 4.559 4.170 -0.002 0.000 0.312 79 I C 0.110 176.178 176.117 -0.082 0.000 0.988 79 I CA -1.578 59.675 61.300 -0.078 0.000 1.182 79 I CB 1.192 39.134 38.000 -0.096 0.000 1.368 79 I HN -0.180 nan 8.210 nan 0.000 0.511 80 Q N 2.588 122.400 119.800 0.020 0.000 2.364 80 Q HA 0.368 4.707 4.340 -0.002 0.000 0.267 80 Q C -0.996 175.084 176.000 0.133 0.000 0.999 80 Q CA -0.005 55.825 55.803 0.045 0.000 0.886 80 Q CB 0.912 29.673 28.738 0.037 0.000 1.243 80 Q HN 0.651 nan 8.270 nan 0.000 0.415 81 L N 2.758 124.027 121.223 0.076 0.000 2.439 81 L HA 0.061 4.399 4.340 -0.002 0.000 0.269 81 L C 1.321 178.305 176.870 0.189 0.000 1.179 81 L CA -0.056 54.866 54.840 0.135 0.000 0.828 81 L CB 0.747 42.857 42.059 0.086 0.000 1.106 81 L HN 0.855 nan 8.230 nan 0.000 0.467 82 S N 0.347 116.195 115.700 0.247 0.000 2.387 82 S HA -0.199 4.270 4.470 -0.002 0.000 0.230 82 S C 1.925 176.558 174.600 0.055 0.000 1.035 82 S CA 1.698 59.972 58.200 0.123 0.000 1.014 82 S CB -0.203 63.024 63.200 0.045 0.000 0.836 82 S HN 0.905 nan 8.310 nan 0.000 0.466 83 S N 2.018 117.766 115.700 0.080 0.000 2.474 83 S HA 0.025 4.494 4.470 -0.002 0.000 0.235 83 S C 1.197 175.817 174.600 0.034 0.000 0.997 83 S CA 0.666 58.897 58.200 0.052 0.000 0.949 83 S CB -0.282 62.953 63.200 0.057 0.000 0.766 83 S HN 0.421 nan 8.310 nan 0.000 0.517 84 N N 0.990 119.711 118.700 0.035 0.000 2.280 84 N HA 0.322 5.061 4.740 -0.002 0.000 0.192 84 N C -0.179 175.335 175.510 0.007 0.000 1.109 84 N CA 0.044 53.105 53.050 0.019 0.000 0.855 84 N CB 0.130 38.627 38.487 0.018 0.000 0.974 84 N HN 0.456 nan 8.380 nan 0.000 0.482 85 L N 1.459 122.681 121.223 -0.003 0.000 2.395 85 L HA 0.277 4.616 4.340 -0.002 0.000 0.269 85 L C 0.733 177.603 176.870 0.000 0.000 1.133 85 L CA -0.852 53.979 54.840 -0.016 0.000 0.812 85 L CB 0.502 42.519 42.059 -0.071 0.000 1.125 85 L HN 0.036 nan 8.230 nan 0.000 0.452 86 M N 2.161 121.770 119.600 0.015 0.000 2.238 86 M HA 0.390 4.869 4.480 -0.002 0.000 0.347 86 M C -2.404 173.902 176.300 0.010 0.000 1.173 86 M CA -1.009 54.299 55.300 0.013 0.000 1.147 86 M CB -0.410 32.200 32.600 0.017 0.000 1.547 86 M HN 0.119 nan 8.290 nan 0.000 0.455 87 P HA 0.157 nan 4.420 nan 0.000 0.258 87 P C 0.765 178.080 177.300 0.024 0.000 1.172 87 P CA 1.524 64.635 63.100 0.018 0.000 0.762 87 P CB 0.294 32.006 31.700 0.021 0.000 0.764 88 G N 1.332 110.153 108.800 0.034 0.000 2.201 88 G HA2 -0.195 3.763 3.960 -0.002 0.000 0.212 88 G HA3 -0.195 3.763 3.960 -0.002 0.000 0.212 88 G C 0.251 175.205 174.900 0.090 0.000 0.994 88 G CA -0.312 44.828 45.100 0.067 0.000 0.644 88 G HN 0.627 nan 8.290 nan 0.000 0.508 89 C N 1.580 120.887 119.300 0.013 0.000 2.335 89 C HA 0.832 5.291 4.460 -0.002 0.000 0.363 89 C C -0.199 174.745 174.990 -0.078 0.000 1.198 89 C CA -0.546 58.429 59.018 -0.070 0.000 2.279 89 C CB 1.237 28.902 27.740 -0.124 0.000 2.334 89 C HN 0.516 nan 8.230 nan 0.000 0.559 90 D N -0.890 119.416 120.400 -0.157 0.000 2.596 90 D HA 0.402 5.041 4.640 -0.002 0.000 0.234 90 D C -1.430 174.841 176.300 -0.047 0.000 1.181 90 D CA -0.176 53.761 54.000 -0.106 0.000 0.856 90 D CB 1.191 41.962 40.800 -0.049 0.000 1.498 90 D HN 0.574 nan 8.370 nan 0.000 0.446 91 Y N -0.080 120.232 120.300 0.020 0.000 2.409 91 Y HA 0.476 5.025 4.550 -0.002 0.000 0.343 91 Y C -0.171 175.849 175.900 0.200 0.000 0.973 91 Y CA -0.606 57.593 58.100 0.164 0.000 1.064 91 Y CB 2.265 40.756 38.460 0.051 0.000 1.207 91 Y HN 0.147 nan 8.280 nan 0.000 0.452 92 S N 3.611 119.670 115.700 0.598 0.000 2.571 92 S HA 0.466 4.935 4.470 -0.002 0.000 0.284 92 S C -1.781 173.268 174.600 0.748 0.000 1.128 92 S CA -0.610 57.946 58.200 0.592 0.000 0.970 92 S CB 1.858 65.254 63.200 0.327 0.000 1.039 92 S HN 0.486 nan 8.310 nan 0.000 0.485 93 L N 3.842 125.478 121.223 0.688 0.000 2.342 93 L HA 0.745 5.084 4.340 -0.002 0.000 0.276 93 L C -1.921 175.248 176.870 0.499 0.000 0.997 93 L CA -0.103 55.077 54.840 0.566 0.000 0.838 93 L CB 0.265 42.492 42.059 0.280 0.000 1.224 93 L HN 0.561 nan 8.230 nan 0.000 0.416 94 F N 2.779 123.012 119.950 0.471 0.000 2.577 94 F HA 0.542 5.068 4.527 -0.002 0.000 0.318 94 F C 0.255 176.233 175.800 0.295 0.000 1.065 94 F CA -0.874 57.347 58.000 0.370 0.000 0.929 94 F CB 1.776 40.871 39.000 0.158 0.000 1.237 94 F HN 0.275 nan 8.300 nan 0.000 0.468 95 K N 0.752 121.204 120.400 0.086 0.000 2.414 95 K HA 0.028 4.347 4.320 -0.002 0.000 0.272 95 K C -0.699 175.863 176.600 -0.063 0.000 0.993 95 K CA -0.234 55.827 56.287 -0.377 0.000 0.964 95 K CB 0.274 32.474 32.500 -0.500 0.000 0.925 95 K HN 0.483 nan 8.250 nan 0.000 0.487 96 D N 0.372 120.679 120.400 -0.156 0.000 2.493 96 D HA 0.051 4.690 4.640 -0.002 0.000 0.240 96 D C 1.052 177.362 176.300 0.018 0.000 1.142 96 D CA 1.940 55.926 54.000 -0.024 0.000 0.872 96 D CB 0.364 41.113 40.800 -0.084 0.000 1.173 96 D HN 0.666 nan 8.370 nan 0.000 0.467 97 G N 2.994 111.851 108.800 0.096 0.000 2.232 97 G HA2 -0.210 3.749 3.960 -0.002 0.000 0.226 97 G HA3 -0.210 3.749 3.960 -0.002 0.000 0.226 97 G C 0.410 175.371 174.900 0.102 0.000 0.996 97 G CA 0.055 45.206 45.100 0.084 0.000 0.626 97 G HN 0.537 nan 8.290 nan 0.000 0.509 98 I N 2.124 122.777 120.570 0.137 0.000 2.330 98 I HA 0.346 4.515 4.170 -0.002 0.000 0.289 98 I C 0.188 176.300 176.117 -0.008 0.000 1.001 98 I CA -0.699 60.675 61.300 0.122 0.000 1.193 98 I CB 1.357 39.508 38.000 0.252 0.000 1.345 98 I HN 0.100 nan 8.210 nan 0.000 0.461 99 E N 7.937 128.031 120.200 -0.177 0.000 2.354 99 E HA 0.148 4.497 4.350 -0.002 0.000 0.269 99 E C -1.992 174.065 176.600 -0.905 0.000 1.036 99 E CA -1.623 54.440 56.400 -0.562 0.000 0.876 99 E CB 0.611 30.079 29.700 -0.387 0.000 1.009 99 E HN 0.358 nan 8.360 nan 0.000 0.416 100 P HA -0.015 nan 4.420 nan 0.000 0.225 100 P C -0.876 175.896 177.300 -0.881 0.000 1.768 100 P CA 0.480 62.528 63.100 -1.753 0.000 0.943 100 P CB -0.477 30.258 31.700 -1.609 0.000 1.936 101 M N -3.252 116.059 119.600 -0.482 0.000 2.531 101 M HA 0.431 4.910 4.480 -0.002 0.000 0.286 101 M C 0.316 176.635 176.300 0.031 0.000 1.232 101 M CA -1.037 54.145 55.300 -0.197 0.000 0.877 101 M CB 1.226 33.764 32.600 -0.103 0.000 1.726 101 M HN -0.277 nan 8.290 nan 0.000 0.463 102 W N 0.791 122.039 121.300 -0.087 0.000 2.325 102 W HA -0.100 4.559 4.660 -0.002 0.000 0.299 102 W C 1.331 177.793 176.519 -0.094 0.000 1.215 102 W CA 1.666 58.883 57.345 -0.214 0.000 1.244 102 W CB -1.061 28.217 29.460 -0.303 0.000 1.140 102 W HN 0.832 nan 8.180 nan 0.000 0.523 103 E N -0.021 120.266 120.200 0.145 0.000 2.333 103 E HA -0.124 4.225 4.350 -0.002 0.000 0.198 103 E C 0.821 177.462 176.600 0.069 0.000 1.007 103 E CA 0.592 57.046 56.400 0.091 0.000 0.845 103 E CB -0.312 29.424 29.700 0.059 0.000 0.766 103 E HN 0.077 nan 8.360 nan 0.000 0.507 104 D N -0.084 120.355 120.400 0.064 0.000 2.443 104 D HA -0.059 4.580 4.640 -0.002 0.000 0.239 104 D C 1.318 177.671 176.300 0.087 0.000 1.136 104 D CA 0.739 54.773 54.000 0.058 0.000 0.879 104 D CB 0.867 41.692 40.800 0.042 0.000 1.195 104 D HN 0.259 nan 8.370 nan 0.000 0.443 105 E N 4.107 124.350 120.200 0.072 0.000 2.130 105 E HA -0.227 4.122 4.350 -0.002 0.000 0.196 105 E C 1.627 178.284 176.600 0.095 0.000 0.998 105 E CA 1.273 57.716 56.400 0.072 0.000 0.806 105 E CB -0.392 29.342 29.700 0.057 0.000 0.738 105 E HN 0.406 nan 8.360 nan 0.000 0.459 106 K N -0.112 120.359 120.400 0.117 0.000 2.432 106 K HA 0.053 4.372 4.320 -0.002 0.000 0.196 106 K C 1.117 177.847 176.600 0.216 0.000 1.038 106 K CA 0.598 56.975 56.287 0.150 0.000 0.986 106 K CB 0.334 32.929 32.500 0.157 0.000 0.782 106 K HN 0.347 nan 8.250 nan 0.000 0.485 107 N N 0.607 119.451 118.700 0.239 0.000 2.397 107 N HA -0.035 4.704 4.740 -0.002 0.000 0.190 107 N C 1.440 177.111 175.510 0.268 0.000 1.099 107 N CA 0.285 53.534 53.050 0.333 0.000 0.876 107 N CB 0.286 39.020 38.487 0.413 0.000 1.143 107 N HN 0.293 nan 8.380 nan 0.000 0.468 108 K N 1.360 121.859 120.400 0.166 0.000 2.113 108 K HA -0.078 4.241 4.320 -0.002 0.000 0.208 108 K C 1.221 177.859 176.600 0.064 0.000 1.047 108 K CA 1.236 57.584 56.287 0.102 0.000 0.928 108 K CB -0.137 32.403 32.500 0.067 0.000 0.716 108 K HN 0.031 nan 8.250 nan 0.000 0.446 109 R N 1.011 121.553 120.500 0.070 0.000 2.427 109 R HA 0.170 4.509 4.340 -0.002 0.000 0.262 109 R C 0.793 177.108 176.300 0.025 0.000 0.943 109 R CA -0.046 56.071 56.100 0.029 0.000 1.081 109 R CB 1.035 31.352 30.300 0.029 0.000 1.166 109 R HN 0.323 nan 8.270 nan 0.000 0.534 110 G N -0.569 108.269 108.800 0.063 0.000 2.736 110 G HA2 0.645 4.604 3.960 -0.002 0.000 0.229 110 G HA3 0.645 4.604 3.960 -0.002 0.000 0.229 110 G C -0.204 174.453 174.900 -0.405 0.000 1.380 110 G CA -0.041 45.055 45.100 -0.007 0.000 1.040 110 G HN 0.238 nan 8.290 nan 0.000 0.568 111 G N -1.393 106.995 108.800 -0.685 0.000 2.570 111 G HA2 0.626 4.585 3.960 -0.002 0.000 0.310 111 G HA3 0.626 4.585 3.960 -0.002 0.000 0.310 111 G C -1.415 172.720 174.900 -1.275 0.000 1.266 111 G CA -0.449 43.785 45.100 -1.442 0.000 0.825 111 G HN 0.935 nan 8.290 nan 0.000 0.483 112 R N -1.292 118.344 120.500 -1.441 0.000 2.707 112 R HA 0.409 4.747 4.340 -0.002 0.000 0.272 112 R C -2.093 173.863 176.300 -0.573 0.000 1.011 112 R CA -1.007 54.678 56.100 -0.693 0.000 0.893 112 R CB 1.193 31.265 30.300 -0.379 0.000 1.233 112 R HN 0.527 nan 8.270 nan 0.000 0.464 113 W N 2.869 124.197 121.300 0.047 0.000 2.316 113 W HA 0.450 5.109 4.660 -0.001 0.000 0.308 113 W C -0.049 176.588 176.519 0.196 0.000 1.106 113 W CA -0.644 56.816 57.345 0.190 0.000 1.262 113 W CB 1.277 30.894 29.460 0.262 0.000 1.233 113 W HN 0.216 nan 8.180 nan 0.000 0.447 114 L N 5.963 127.413 121.223 0.377 0.000 2.295 114 L HA 0.510 4.849 4.340 -0.002 0.000 0.285 114 L C -0.656 176.381 176.870 0.277 0.000 1.035 114 L CA -0.801 54.215 54.840 0.293 0.000 0.806 114 L CB 0.777 42.935 42.059 0.165 0.000 1.214 114 L HN 0.235 nan 8.230 nan 0.000 0.426 115 I N 3.687 124.410 120.570 0.256 0.000 2.362 115 I HA 0.279 4.448 4.170 -0.002 0.000 0.289 115 I C 0.265 176.488 176.117 0.176 0.000 0.994 115 I CA -0.309 61.090 61.300 0.165 0.000 1.158 115 I CB 1.748 39.795 38.000 0.079 0.000 1.315 115 I HN 0.510 nan 8.210 nan 0.000 0.451 116 T N 5.658 120.302 114.554 0.150 0.000 2.824 116 T HA 0.812 5.161 4.350 -0.002 0.000 0.280 116 T C -0.262 174.532 174.700 0.157 0.000 0.995 116 T CA -0.724 61.464 62.100 0.146 0.000 1.009 116 T CB 1.869 70.806 68.868 0.115 0.000 0.955 116 T HN 0.331 nan 8.240 nan 0.000 0.452 117 L N 2.858 124.176 121.223 0.159 0.000 2.303 117 L HA 0.589 4.928 4.340 -0.002 0.000 0.266 117 L C 0.629 177.562 176.870 0.104 0.000 1.011 117 L CA -1.330 53.603 54.840 0.154 0.000 0.818 117 L CB 1.668 43.834 42.059 0.178 0.000 1.326 117 L HN 0.837 nan 8.230 nan 0.000 0.435 118 N N -0.524 118.227 118.700 0.085 0.000 2.476 118 N HA 0.257 4.996 4.740 -0.002 0.000 0.276 118 N C 0.577 176.117 175.510 0.050 0.000 1.204 118 N CA -0.273 52.814 53.050 0.061 0.000 0.974 118 N CB 1.391 39.909 38.487 0.052 0.000 1.204 118 N HN 0.534 nan 8.380 nan 0.000 0.543 119 K N -0.210 120.215 120.400 0.041 0.000 2.127 119 K HA -0.254 4.065 4.320 -0.002 0.000 0.208 119 K C 2.398 179.014 176.600 0.026 0.000 1.047 119 K CA 2.763 59.070 56.287 0.033 0.000 0.927 119 K CB -1.891 30.626 32.500 0.028 0.000 0.716 119 K HN 0.814 nan 8.250 nan 0.000 0.450 120 Q N 0.268 120.082 119.800 0.023 0.000 2.245 120 Q HA -0.039 4.300 4.340 -0.002 0.000 0.201 120 Q C 2.120 178.123 176.000 0.005 0.000 0.955 120 Q CA 1.371 57.182 55.803 0.014 0.000 0.870 120 Q CB -0.355 28.391 28.738 0.013 0.000 0.945 120 Q HN 0.889 nan 8.270 nan 0.000 0.461 121 Q N -0.700 119.105 119.800 0.009 0.000 2.488 121 Q HA -0.004 4.335 4.340 -0.002 0.000 0.211 121 Q C 2.155 178.139 176.000 -0.025 0.000 0.967 121 Q CA 0.645 56.438 55.803 -0.017 0.000 0.926 121 Q CB 0.022 28.766 28.738 0.009 0.000 0.992 121 Q HN 0.676 nan 8.270 nan 0.000 0.506 122 R N 0.704 121.208 120.500 0.006 0.000 2.081 122 R HA -0.174 4.165 4.340 -0.002 0.000 0.235 122 R C 2.374 178.676 176.300 0.004 0.000 1.131 122 R CA 1.750 57.860 56.100 0.016 0.000 0.960 122 R CB 0.002 30.319 30.300 0.027 0.000 0.856 122 R HN 0.126 nan 8.270 nan 0.000 0.436 123 R N 0.116 120.615 120.500 -0.003 0.000 2.161 123 R HA 0.019 4.358 4.340 -0.002 0.000 0.213 123 R C 2.021 178.309 176.300 -0.020 0.000 1.055 123 R CA 1.373 57.472 56.100 -0.003 0.000 0.996 123 R CB -0.721 29.580 30.300 0.001 0.000 0.901 123 R HN 0.599 nan 8.270 nan 0.000 0.456 124 S N -1.426 114.246 115.700 -0.046 0.000 2.502 124 S HA 0.083 4.552 4.470 -0.002 0.000 0.215 124 S C 0.605 175.111 174.600 -0.157 0.000 1.009 124 S CA 0.556 58.713 58.200 -0.073 0.000 0.908 124 S CB 0.448 63.614 63.200 -0.058 0.000 0.801 124 S HN 0.525 nan 8.310 nan 0.000 0.505 125 D N 0.122 120.383 120.400 -0.233 0.000 2.318 125 D HA 0.195 4.834 4.640 -0.002 0.000 0.294 125 D C 1.541 177.551 176.300 -0.484 0.000 1.091 125 D CA 0.021 53.690 54.000 -0.551 0.000 0.883 125 D CB -0.205 40.078 40.800 -0.861 0.000 1.545 125 D HN 0.209 nan 8.370 nan 0.000 0.513 126 L N 2.462 123.593 121.223 -0.154 0.000 1.978 126 L HA -0.206 4.133 4.340 -0.002 0.000 0.218 126 L C 1.488 178.480 176.870 0.203 0.000 1.075 126 L CA 2.128 57.014 54.840 0.077 0.000 0.767 126 L CB -0.589 41.527 42.059 0.096 0.000 0.890 126 L HN -0.117 nan 8.230 nan 0.000 0.434 127 D N -1.014 119.487 120.400 0.167 0.000 2.149 127 D HA -0.227 4.412 4.640 -0.002 0.000 0.198 127 D C 2.294 178.771 176.300 0.295 0.000 0.990 127 D CA 1.457 55.620 54.000 0.272 0.000 0.839 127 D CB -0.193 40.732 40.800 0.210 0.000 0.948 127 D HN 0.407 nan 8.370 nan 0.000 0.460 128 R N -0.098 120.503 120.500 0.168 0.000 2.075 128 R HA -0.060 4.278 4.340 -0.002 0.000 0.232 128 R C 2.476 178.975 176.300 0.331 0.000 1.126 128 R CA 0.787 56.994 56.100 0.177 0.000 0.963 128 R CB -0.346 29.990 30.300 0.060 0.000 0.858 128 R HN 0.174 nan 8.270 nan 0.000 0.435 129 F N -0.699 119.365 119.950 0.189 0.000 2.134 129 F HA -0.287 4.238 4.527 -0.002 0.000 0.299 129 F C 2.396 178.382 175.800 0.310 0.000 1.097 129 F CA 0.441 58.563 58.000 0.204 0.000 1.264 129 F CB -0.324 38.797 39.000 0.201 0.000 1.001 129 F HN 0.318 nan 8.300 nan 0.000 0.479 130 W N 0.998 122.512 121.300 0.356 0.000 2.355 130 W HA -0.247 4.412 4.660 -0.002 0.000 0.309 130 W C 2.221 178.866 176.519 0.211 0.000 1.206 130 W CA 0.830 58.346 57.345 0.285 0.000 1.284 130 W CB -0.325 29.311 29.460 0.294 0.000 1.145 130 W HN 0.035 nan 8.180 nan 0.000 0.502 131 L N 1.762 123.075 121.223 0.149 0.000 2.046 131 L HA -0.178 4.161 4.340 -0.002 0.000 0.208 131 L C 2.224 179.011 176.870 -0.138 0.000 1.077 131 L CA 2.154 56.930 54.840 -0.107 0.000 0.747 131 L CB -1.073 40.970 42.059 -0.027 0.000 0.896 131 L HN -0.016 nan 8.230 nan 0.000 0.432 132 E N -1.282 118.928 120.200 0.017 0.000 2.153 132 E HA -0.179 4.169 4.350 -0.002 0.000 0.194 132 E C 1.869 178.449 176.600 -0.034 0.000 0.988 132 E CA 1.565 57.969 56.400 0.006 0.000 0.811 132 E CB -0.177 29.582 29.700 0.099 0.000 0.746 132 E HN 0.553 nan 8.360 nan 0.000 0.466 133 T N 1.531 116.081 114.554 -0.007 0.000 2.812 133 T HA -0.063 4.286 4.350 -0.002 0.000 0.264 133 T C 1.995 176.497 174.700 -0.330 0.000 1.042 133 T CA 0.623 62.709 62.100 -0.022 0.000 1.140 133 T CB -0.118 68.817 68.868 0.112 0.000 0.870 133 T HN 0.081 nan 8.240 nan 0.000 0.445 134 L N 0.575 121.460 121.223 -0.563 0.000 2.046 134 L HA -0.048 4.290 4.340 -0.002 0.000 0.208 134 L C 2.441 178.912 176.870 -0.665 0.000 1.077 134 L CA 1.213 55.641 54.840 -0.688 0.000 0.747 134 L CB -0.642 41.014 42.059 -0.672 0.000 0.896 134 L HN 0.254 nan 8.230 nan 0.000 0.432 135 L N -1.556 119.346 121.223 -0.534 0.000 2.201 135 L HA -0.224 4.115 4.340 -0.002 0.000 0.212 135 L C 2.722 179.356 176.870 -0.394 0.000 1.105 135 L CA 0.633 55.175 54.840 -0.497 0.000 0.775 135 L CB -0.604 41.262 42.059 -0.322 0.000 0.913 135 L HN 0.391 nan 8.230 nan 0.000 0.440 136 C N -0.020 119.088 119.300 -0.321 0.000 2.432 136 C HA -0.147 4.312 4.460 -0.002 0.000 0.277 136 C C 2.755 177.539 174.990 -0.344 0.000 1.249 136 C CA 0.671 59.497 59.018 -0.321 0.000 1.725 136 C CB -0.625 27.000 27.740 -0.192 0.000 2.028 136 C HN 0.399 nan 8.230 nan 0.000 0.477 137 L N 1.121 122.140 121.223 -0.340 0.000 1.961 137 L HA -0.142 4.197 4.340 -0.002 0.000 0.210 137 L C 2.410 179.017 176.870 -0.438 0.000 1.072 137 L CA 2.158 56.782 54.840 -0.360 0.000 0.749 137 L CB -0.791 40.855 42.059 -0.688 0.000 0.889 137 L HN 0.457 nan 8.230 nan 0.000 0.432 138 I N -2.664 117.459 120.570 -0.746 0.000 2.614 138 I HA -0.026 4.143 4.170 -0.002 0.000 0.258 138 I C 1.983 177.960 176.117 -0.233 0.000 1.189 138 I CA 1.381 62.343 61.300 -0.565 0.000 1.462 138 I CB -0.745 36.768 38.000 -0.811 0.000 1.092 138 I HN 0.141 nan 8.210 nan 0.000 0.442 139 G N 0.372 109.011 108.800 -0.269 0.000 2.985 139 G HA2 0.044 4.003 3.960 -0.002 0.000 0.209 139 G HA3 0.044 4.003 3.960 -0.002 0.000 0.209 139 G C 0.376 175.207 174.900 -0.115 0.000 1.165 139 G CA -0.124 44.872 45.100 -0.174 0.000 0.776 139 G HN 0.477 nan 8.290 nan 0.000 0.541 140 E N 0.191 120.342 120.200 -0.081 0.000 2.252 140 E HA -0.170 4.179 4.350 -0.002 0.000 0.218 140 E C 1.124 177.646 176.600 -0.131 0.000 1.253 140 E CA 0.788 57.177 56.400 -0.020 0.000 0.705 140 E CB -2.107 27.621 29.700 0.047 0.000 1.172 140 E HN 0.422 nan 8.360 nan 0.000 0.369 141 S N -1.284 114.197 115.700 -0.365 0.000 2.555 141 S HA -0.003 4.465 4.470 -0.002 0.000 0.230 141 S C 1.102 175.408 174.600 -0.492 0.000 0.978 141 S CA 0.415 58.320 58.200 -0.490 0.000 0.934 141 S CB -0.132 62.663 63.200 -0.675 0.000 0.766 141 S HN 0.361 nan 8.310 nan 0.000 0.533 142 F N 1.555 121.566 119.950 0.101 0.000 2.693 142 F HA 0.172 4.699 4.527 -0.001 0.000 0.303 142 F C 0.935 176.865 175.800 0.216 0.000 1.097 142 F CA -0.595 57.532 58.000 0.213 0.000 1.330 142 F CB -0.287 38.836 39.000 0.206 0.000 1.067 142 F HN -0.066 nan 8.300 nan 0.000 0.565 143 D N 0.596 121.104 120.400 0.180 0.000 3.910 143 D HA -0.334 4.305 4.640 -0.002 0.000 0.153 143 D C 1.067 177.371 176.300 0.006 0.000 0.802 143 D CA 1.963 56.002 54.000 0.066 0.000 1.009 143 D CB -0.836 39.977 40.800 0.020 0.000 0.453 143 D HN 0.182 nan 8.370 nan 0.000 0.422 144 D N -0.493 119.812 120.400 -0.159 0.000 2.311 144 D HA -0.149 4.490 4.640 -0.002 0.000 0.212 144 D C 1.438 177.533 176.300 -0.341 0.000 0.972 144 D CA 0.993 54.804 54.000 -0.314 0.000 0.887 144 D CB -0.232 40.251 40.800 -0.529 0.000 0.915 144 D HN 0.529 nan 8.370 nan 0.000 0.497 145 Y N 0.157 120.491 120.300 0.057 0.000 2.607 145 Y HA 0.136 4.684 4.550 -0.002 0.000 0.266 145 Y C 2.126 178.102 175.900 0.127 0.000 1.178 145 Y CA -0.427 57.719 58.100 0.077 0.000 1.226 145 Y CB 0.544 39.061 38.460 0.095 0.000 1.144 145 Y HN -0.177 nan 8.280 nan 0.000 0.528 146 S N 0.017 115.864 115.700 0.244 0.000 2.400 146 S HA -0.184 4.285 4.470 -0.002 0.000 0.232 146 S C 1.212 175.912 174.600 0.168 0.000 1.025 146 S CA 1.439 59.782 58.200 0.237 0.000 0.993 146 S CB -0.154 63.150 63.200 0.174 0.000 0.808 146 S HN 0.484 nan 8.310 nan 0.000 0.478 147 D N 0.948 121.421 120.400 0.122 0.000 2.378 147 D HA 0.013 4.652 4.640 -0.002 0.000 0.227 147 D C 0.635 176.993 176.300 0.097 0.000 1.012 147 D CA 0.593 54.645 54.000 0.086 0.000 0.905 147 D CB -0.235 40.600 40.800 0.059 0.000 0.895 147 D HN 0.413 nan 8.370 nan 0.000 0.532 148 D N -1.006 119.468 120.400 0.123 0.000 2.367 148 D HA 0.024 4.663 4.640 -0.002 0.000 0.207 148 D C 0.074 176.429 176.300 0.091 0.000 1.034 148 D CA 0.133 54.190 54.000 0.096 0.000 0.861 148 D CB 1.020 41.863 40.800 0.072 0.000 0.943 148 D HN -0.080 nan 8.370 nan 0.000 0.515 149 V N 0.754 120.732 119.914 0.107 0.000 2.498 149 V HA 0.058 4.177 4.120 -0.002 0.000 0.279 149 V C 0.801 176.967 176.094 0.120 0.000 1.048 149 V CA -0.410 61.956 62.300 0.111 0.000 0.967 149 V CB 1.605 33.528 31.823 0.166 0.000 0.988 149 V HN 0.337 nan 8.190 nan 0.000 0.473 150 C N 2.949 122.319 119.300 0.118 0.000 2.487 150 C HA 0.675 5.134 4.460 -0.002 0.000 0.311 150 C C 1.247 176.099 174.990 -0.231 0.000 1.367 150 C CA 0.541 59.617 59.018 0.097 0.000 1.865 150 C CB -0.194 27.747 27.740 0.334 0.000 2.277 150 C HN 1.099 nan 8.230 nan 0.000 0.521 151 G N -0.572 107.926 108.800 -0.503 0.000 2.335 151 G HA2 0.587 4.546 3.960 -0.002 0.000 0.291 151 G HA3 0.587 4.546 3.960 -0.002 0.000 0.291 151 G C -2.185 172.350 174.900 -0.608 0.000 1.261 151 G CA 0.355 44.909 45.100 -0.910 0.000 0.871 151 G HN 0.726 nan 8.290 nan 0.000 0.491 152 A N -1.478 121.072 122.820 -0.451 0.000 2.539 152 A HA 0.906 5.225 4.320 -0.002 0.000 0.296 152 A C -1.360 176.404 177.584 0.301 0.000 1.073 152 A CA -0.527 51.523 52.037 0.020 0.000 0.700 152 A CB 1.998 21.069 19.000 0.117 0.000 1.296 152 A HN 1.749 nan 8.150 nan 0.000 0.405 153 V N 0.512 120.653 119.914 0.378 0.000 2.841 153 V HA 0.686 4.805 4.120 -0.002 0.000 0.310 153 V C -0.843 175.368 176.094 0.196 0.000 1.090 153 V CA -0.662 61.812 62.300 0.291 0.000 0.930 153 V CB 1.723 33.639 31.823 0.154 0.000 1.014 153 V HN 1.123 nan 8.190 nan 0.000 0.425 154 V N 4.302 124.119 119.914 -0.163 0.000 2.444 154 V HA 0.600 4.719 4.120 -0.002 0.000 0.294 154 V C -0.615 175.407 176.094 -0.121 0.000 1.022 154 V CA -0.349 61.803 62.300 -0.247 0.000 0.850 154 V CB 1.813 33.150 31.823 -0.810 0.000 0.992 154 V HN 1.022 nan 8.190 nan 0.000 0.426 155 N N 4.719 123.415 118.700 -0.007 0.000 2.424 155 N HA 0.548 5.287 4.740 -0.002 0.000 0.271 155 N C -1.003 174.513 175.510 0.009 0.000 0.985 155 N CA -0.538 52.516 53.050 0.007 0.000 0.921 155 N CB 2.152 40.673 38.487 0.057 0.000 1.149 155 N HN 0.499 nan 8.380 nan 0.000 0.492 156 V N 3.533 123.440 119.914 -0.013 0.000 2.385 156 V HA 0.404 4.523 4.120 -0.002 0.000 0.269 156 V C 0.108 176.216 176.094 0.023 0.000 1.043 156 V CA -0.294 62.007 62.300 0.002 0.000 0.906 156 V CB -0.021 31.790 31.823 -0.020 0.000 0.995 156 V HN 0.612 nan 8.190 nan 0.000 0.467 157 R N 3.396 123.918 120.500 0.036 0.000 2.686 157 R HA 0.571 4.910 4.340 -0.002 0.000 0.283 157 R C 0.712 177.035 176.300 0.039 0.000 0.978 157 R CA -0.500 55.625 56.100 0.041 0.000 0.897 157 R CB 1.947 32.277 30.300 0.050 0.000 1.192 157 R HN 0.625 nan 8.270 nan 0.000 0.457 158 A N 1.543 124.383 122.820 0.035 0.000 2.216 158 A HA -0.129 4.190 4.320 -0.002 0.000 0.214 158 A C 0.804 178.408 177.584 0.033 0.000 1.160 158 A CA 1.372 53.428 52.037 0.031 0.000 0.725 158 A CB -0.053 18.963 19.000 0.027 0.000 0.784 158 A HN 0.512 nan 8.150 nan 0.000 0.472 159 K N -1.384 119.039 120.400 0.038 0.000 2.370 159 K HA 0.417 4.736 4.320 -0.002 0.000 0.194 159 K C 0.547 177.174 176.600 0.046 0.000 1.070 159 K CA 0.782 57.092 56.287 0.039 0.000 0.998 159 K CB 0.638 33.161 32.500 0.039 0.000 0.911 159 K HN 0.437 nan 8.250 nan 0.000 0.533 160 G N 1.446 110.278 108.800 0.053 0.000 1.875 160 G HA2 0.052 4.011 3.960 -0.002 0.000 0.218 160 G HA3 0.052 4.011 3.960 -0.002 0.000 0.218 160 G C -1.757 173.189 174.900 0.076 0.000 1.648 160 G CA -1.011 44.128 45.100 0.065 0.000 0.941 160 G HN -0.074 nan 8.290 nan 0.000 0.689 161 D N 1.074 121.524 120.400 0.082 0.000 2.378 161 D HA 0.314 4.953 4.640 -0.002 0.000 0.238 161 D C 0.368 176.744 176.300 0.126 0.000 1.180 161 D CA 0.579 54.635 54.000 0.093 0.000 0.895 161 D CB 1.367 42.224 40.800 0.094 0.000 1.192 161 D HN 0.361 nan 8.370 nan 0.000 0.438 162 K N 0.637 121.117 120.400 0.134 0.000 2.464 162 K HA 0.602 4.921 4.320 -0.002 0.000 0.253 162 K C -0.686 176.040 176.600 0.211 0.000 0.933 162 K CA -0.621 55.771 56.287 0.174 0.000 0.801 162 K CB 2.175 34.772 32.500 0.162 0.000 1.271 162 K HN 0.285 nan 8.250 nan 0.000 0.430 163 I N 1.716 122.454 120.570 0.280 0.000 2.582 163 I HA 0.642 4.811 4.170 -0.002 0.000 0.292 163 I C -0.983 175.388 176.117 0.423 0.000 1.066 163 I CA -0.781 60.741 61.300 0.371 0.000 1.053 163 I CB 2.128 40.405 38.000 0.461 0.000 1.241 163 I HN 0.720 nan 8.210 nan 0.000 0.421 164 A N 6.552 129.658 122.820 0.477 0.000 2.549 164 A HA 0.802 5.121 4.320 -0.002 0.000 0.297 164 A C -1.296 176.574 177.584 0.476 0.000 1.061 164 A CA -0.449 51.887 52.037 0.500 0.000 0.690 164 A CB 1.563 20.867 19.000 0.507 0.000 1.287 164 A HN 0.619 nan 8.150 nan 0.000 0.402 165 I N 1.470 122.264 120.570 0.373 0.000 2.354 165 I HA 0.316 4.485 4.170 -0.002 0.000 0.292 165 I C -1.046 175.332 176.117 0.435 0.000 0.989 165 I CA -0.344 61.091 61.300 0.225 0.000 1.188 165 I CB 1.248 39.152 38.000 -0.159 0.000 1.342 165 I HN 0.647 nan 8.210 nan 0.000 0.457 166 W N 5.232 126.580 121.300 0.080 0.000 2.351 166 W HA 0.446 5.105 4.660 -0.002 0.000 0.311 166 W C 0.576 177.163 176.519 0.114 0.000 1.168 166 W CA -0.737 56.706 57.345 0.164 0.000 1.200 166 W CB 1.366 31.027 29.460 0.336 0.000 1.221 166 W HN 0.371 nan 8.180 nan 0.000 0.519 167 T N -1.733 113.001 114.554 0.300 0.000 2.932 167 T HA 0.411 4.760 4.350 -0.002 0.000 0.289 167 T C 0.748 175.572 174.700 0.207 0.000 1.039 167 T CA -0.564 61.661 62.100 0.209 0.000 1.024 167 T CB 1.781 70.733 68.868 0.140 0.000 1.090 167 T HN 0.283 nan 8.240 nan 0.000 0.496 168 T N 0.749 115.399 114.554 0.161 0.000 2.904 168 T HA 0.093 4.442 4.350 -0.002 0.000 0.267 168 T C 0.115 174.877 174.700 0.103 0.000 1.059 168 T CA 0.807 62.998 62.100 0.151 0.000 1.137 168 T CB -0.094 68.848 68.868 0.125 0.000 0.879 168 T HN 0.659 nan 8.240 nan 0.000 0.467 169 E N 0.910 121.148 120.200 0.064 0.000 2.283 169 E HA 0.226 4.575 4.350 -0.002 0.000 0.258 169 E C 0.307 176.918 176.600 0.017 0.000 0.893 169 E CA -0.421 56.001 56.400 0.037 0.000 0.798 169 E CB 0.926 30.639 29.700 0.023 0.000 1.242 169 E HN 0.364 nan 8.360 nan 0.000 0.414 170 C N 0.524 119.859 119.300 0.058 0.000 2.485 170 C HA 0.112 4.571 4.460 -0.002 0.000 0.283 170 C C 1.501 176.545 174.990 0.089 0.000 1.478 170 C CA -0.042 59.052 59.018 0.127 0.000 1.741 170 C CB -0.712 27.154 27.740 0.211 0.000 1.675 170 C HN 0.608 nan 8.230 nan 0.000 0.573 171 E N 1.238 121.457 120.200 0.032 0.000 2.452 171 E HA 0.121 4.470 4.350 -0.002 0.000 0.197 171 E C 0.352 176.953 176.600 0.001 0.000 1.022 171 E CA 0.104 56.528 56.400 0.040 0.000 0.890 171 E CB -0.223 29.489 29.700 0.020 0.000 0.918 171 E HN 0.576 nan 8.360 nan 0.000 0.496 172 N N 1.667 120.327 118.700 -0.065 0.000 2.895 172 N HA 0.010 4.749 4.740 -0.002 0.000 0.277 172 N C 0.718 176.093 175.510 -0.225 0.000 1.185 172 N CA 0.066 53.053 53.050 -0.106 0.000 1.106 172 N CB 0.433 38.862 38.487 -0.097 0.000 1.422 172 N HN 0.185 nan 8.380 nan 0.000 0.521 173 R N 1.221 121.628 120.500 -0.155 0.000 2.112 173 R HA -0.186 4.153 4.340 -0.002 0.000 0.242 173 R C 0.481 176.590 176.300 -0.317 0.000 1.137 173 R CA 1.734 57.694 56.100 -0.235 0.000 0.944 173 R CB 0.193 30.507 30.300 0.022 0.000 0.857 173 R HN 0.350 nan 8.270 nan 0.000 0.435 174 D N -0.135 120.138 120.400 -0.213 0.000 2.104 174 D HA -0.164 4.475 4.640 -0.002 0.000 0.194 174 D C 1.758 177.722 176.300 -0.561 0.000 0.994 174 D CA 1.556 55.412 54.000 -0.240 0.000 0.830 174 D CB -0.307 40.443 40.800 -0.084 0.000 0.959 174 D HN 0.429 nan 8.370 nan 0.000 0.452 175 A N 0.934 123.325 122.820 -0.714 0.000 1.858 175 A HA -0.125 4.194 4.320 -0.002 0.000 0.216 175 A C 2.615 179.833 177.584 -0.610 0.000 1.190 175 A CA 1.297 52.686 52.037 -1.080 0.000 0.617 175 A CB -0.864 17.830 19.000 -0.510 0.000 0.827 175 A HN 0.130 nan 8.150 nan 0.000 0.443 176 V N -0.065 119.539 119.914 -0.515 0.000 2.332 176 V HA -0.253 3.865 4.120 -0.002 0.000 0.248 176 V C 2.741 178.688 176.094 -0.245 0.000 1.055 176 V CA 2.538 64.536 62.300 -0.503 0.000 1.038 176 V CB -1.311 29.854 31.823 -1.096 0.000 0.651 176 V HN 0.619 nan 8.190 nan 0.000 0.450 177 T N -1.398 112.946 114.554 -0.350 0.000 2.777 177 T HA -0.212 4.137 4.350 -0.002 0.000 0.266 177 T C 1.879 176.503 174.700 -0.127 0.000 1.040 177 T CA 1.630 63.640 62.100 -0.150 0.000 1.141 177 T CB -0.400 68.383 68.868 -0.141 0.000 0.868 177 T HN 0.622 nan 8.240 nan 0.000 0.444 178 H N 0.867 119.792 119.070 -0.242 0.000 2.357 178 H HA 0.051 4.606 4.556 -0.002 0.000 0.301 178 H C 2.219 177.493 175.328 -0.089 0.000 1.082 178 H CA 1.135 57.109 56.048 -0.124 0.000 1.342 178 H CB -0.240 29.480 29.762 -0.070 0.000 1.389 178 H HN 0.333 nan 8.280 nan 0.000 0.511 179 I N 0.340 120.787 120.570 -0.205 0.000 2.226 179 I HA -0.195 3.974 4.170 -0.002 0.000 0.245 179 I C 2.925 178.746 176.117 -0.493 0.000 1.100 179 I CA 1.190 62.242 61.300 -0.413 0.000 1.374 179 I CB -0.570 37.121 38.000 -0.515 0.000 1.057 179 I HN 0.294 nan 8.210 nan 0.000 0.413 180 G N 0.562 108.919 108.800 -0.739 0.000 2.418 180 G HA2 -0.203 3.756 3.960 -0.002 0.000 0.217 180 G HA3 -0.203 3.756 3.960 -0.002 0.000 0.217 180 G C 1.834 176.303 174.900 -0.718 0.000 1.158 180 G CA 0.342 44.568 45.100 -1.456 0.000 0.771 180 G HN 0.280 nan 8.290 nan 0.000 0.545 181 R N -0.301 119.923 120.500 -0.460 0.000 2.075 181 R HA 0.003 4.342 4.340 -0.002 0.000 0.232 181 R C 2.676 178.853 176.300 -0.206 0.000 1.126 181 R CA 1.083 57.011 56.100 -0.286 0.000 0.963 181 R CB -0.504 29.674 30.300 -0.203 0.000 0.858 181 R HN 0.303 nan 8.270 nan 0.000 0.435 182 V N 0.251 120.051 119.914 -0.190 0.000 2.358 182 V HA -0.263 3.856 4.120 -0.002 0.000 0.246 182 V C 1.987 178.120 176.094 0.066 0.000 1.047 182 V CA 1.606 63.868 62.300 -0.063 0.000 1.035 182 V CB -0.637 31.185 31.823 -0.002 0.000 0.658 182 V HN 0.281 nan 8.190 nan 0.000 0.452 183 Y N 1.366 121.651 120.300 -0.025 0.000 2.145 183 Y HA -0.220 4.329 4.550 -0.002 0.000 0.286 183 Y C 2.609 178.426 175.900 -0.139 0.000 1.145 183 Y CA 2.067 60.149 58.100 -0.031 0.000 1.148 183 Y CB -0.415 38.007 38.460 -0.062 0.000 0.981 183 Y HN 0.192 nan 8.280 nan 0.000 0.507 184 K N -0.131 120.117 120.400 -0.253 0.000 2.057 184 K HA -0.220 4.098 4.320 -0.002 0.000 0.207 184 K C 2.188 178.651 176.600 -0.228 0.000 1.049 184 K CA 1.661 57.753 56.287 -0.326 0.000 0.931 184 K CB -0.199 32.142 32.500 -0.264 0.000 0.714 184 K HN 0.192 nan 8.250 nan 0.000 0.440 185 E N 1.045 121.154 120.200 -0.151 0.000 2.047 185 E HA -0.174 4.175 4.350 -0.002 0.000 0.191 185 E C 2.058 178.604 176.600 -0.091 0.000 0.987 185 E CA 0.958 57.296 56.400 -0.102 0.000 0.799 185 E CB -0.052 29.601 29.700 -0.077 0.000 0.752 185 E HN 0.154 nan 8.360 nan 0.000 0.449 186 R N 0.414 120.862 120.500 -0.086 0.000 2.103 186 R HA -0.085 4.254 4.340 -0.002 0.000 0.242 186 R C 2.474 178.728 176.300 -0.077 0.000 1.142 186 R CA 0.894 56.957 56.100 -0.061 0.000 0.960 186 R CB -0.773 29.517 30.300 -0.018 0.000 0.858 186 R HN 0.293 nan 8.270 nan 0.000 0.439 187 L N -0.683 120.428 121.223 -0.186 0.000 2.478 187 L HA 0.070 4.409 4.340 -0.002 0.000 0.223 187 L C 1.131 177.967 176.870 -0.058 0.000 1.140 187 L CA 0.683 55.394 54.840 -0.215 0.000 0.842 187 L CB -0.320 41.354 42.059 -0.642 0.000 0.953 187 L HN 0.389 nan 8.230 nan 0.000 0.452 188 G N 1.169 109.931 108.800 -0.063 0.000 2.246 188 G HA2 -0.277 3.682 3.960 -0.002 0.000 0.273 188 G HA3 -0.277 3.682 3.960 -0.002 0.000 0.273 188 G C 0.143 175.046 174.900 0.005 0.000 1.055 188 G CA -0.165 44.930 45.100 -0.008 0.000 0.851 188 G HN 0.243 nan 8.290 nan 0.000 0.500 189 L N 0.098 121.287 121.223 -0.056 0.000 2.426 189 L HA 0.280 4.619 4.340 -0.002 0.000 0.271 189 L C -1.375 175.487 176.870 -0.014 0.000 1.169 189 L CA -1.871 52.950 54.840 -0.031 0.000 0.836 189 L CB 0.327 42.323 42.059 -0.105 0.000 1.112 189 L HN -0.061 nan 8.230 nan 0.000 0.465 190 P HA -0.045 nan 4.420 nan 0.000 0.259 190 P C -1.891 175.408 177.300 -0.002 0.000 1.163 190 P CA -0.613 62.494 63.100 0.012 0.000 0.760 190 P CB 0.048 31.763 31.700 0.024 0.000 0.762 191 P HA -0.249 nan 4.420 nan 0.000 0.228 191 P C 0.142 177.437 177.300 -0.008 0.000 1.153 191 P CA 1.951 65.045 63.100 -0.009 0.000 0.897 191 P CB 0.070 31.768 31.700 -0.003 0.000 0.782 192 K N -1.184 119.217 120.400 0.002 0.000 2.803 192 K HA 0.229 4.548 4.320 -0.002 0.000 0.229 192 K C 0.038 176.648 176.600 0.016 0.000 1.084 192 K CA -0.291 56.001 56.287 0.008 0.000 1.063 192 K CB 0.579 33.086 32.500 0.012 0.000 1.254 192 K HN 0.030 nan 8.250 nan 0.000 0.551 193 I N -0.665 119.915 120.570 0.016 0.000 4.240 193 I HA 0.110 4.279 4.170 -0.002 0.000 0.331 193 I C 0.138 176.277 176.117 0.037 0.000 1.381 193 I CA -0.761 60.555 61.300 0.027 0.000 1.136 193 I CB 0.110 38.126 38.000 0.028 0.000 1.137 193 I HN 0.082 nan 8.210 nan 0.000 0.411 194 V N 1.586 121.523 119.914 0.037 0.000 3.914 194 V HA -0.220 3.899 4.120 -0.002 0.000 0.523 194 V C -0.146 176.005 176.094 0.094 0.000 0.683 194 V CA 0.735 63.074 62.300 0.064 0.000 2.047 194 V CB -2.053 29.812 31.823 0.070 0.000 2.437 194 V HN 0.618 nan 8.190 nan 0.000 0.515 195 I N 2.563 123.213 120.570 0.133 0.000 2.648 195 I HA 1.084 5.253 4.170 -0.002 0.000 0.304 195 I C 0.604 176.947 176.117 0.375 0.000 1.009 195 I CA -0.290 61.136 61.300 0.210 0.000 1.114 195 I CB 2.134 40.246 38.000 0.187 0.000 1.293 195 I HN 0.945 nan 8.210 nan 0.000 0.449 196 G N 2.472 111.488 108.800 0.361 0.000 2.498 196 G HA2 0.517 4.476 3.960 -0.002 0.000 0.312 196 G HA3 0.517 4.476 3.960 -0.002 0.000 0.312 196 G C -2.232 172.759 174.900 0.152 0.000 1.230 196 G CA -0.627 44.659 45.100 0.311 0.000 0.968 196 G HN 0.689 nan 8.290 nan 0.000 0.481 197 Y N 0.472 120.558 120.300 -0.357 0.000 2.341 197 Y HA 0.575 5.123 4.550 -0.002 0.000 0.337 197 Y C 0.099 175.777 175.900 -0.369 0.000 1.014 197 Y CA -0.561 57.108 58.100 -0.719 0.000 1.111 197 Y CB 1.475 39.146 38.460 -1.315 0.000 1.194 197 Y HN 0.468 nan 8.280 nan 0.000 0.462 198 Q N 3.692 123.030 119.800 -0.769 0.000 2.356 198 Q HA 0.422 4.761 4.340 -0.002 0.000 0.270 198 Q C -0.865 174.652 176.000 -0.805 0.000 1.058 198 Q CA -1.231 54.237 55.803 -0.559 0.000 0.802 198 Q CB 2.060 30.571 28.738 -0.377 0.000 1.303 198 Q HN 0.777 nan 8.270 nan 0.000 0.444 199 S N 0.739 116.121 115.700 -0.531 0.000 2.580 199 S HA 0.143 4.611 4.470 -0.002 0.000 0.274 199 S C 0.608 174.862 174.600 -0.577 0.000 1.329 199 S CA -0.460 57.419 58.200 -0.536 0.000 1.036 199 S CB 0.586 63.617 63.200 -0.282 0.000 0.919 199 S HN 0.618 nan 8.310 nan 0.000 0.515 200 H N 2.541 121.288 119.070 -0.539 0.000 2.387 200 H HA -0.037 4.518 4.556 -0.002 0.000 0.299 200 H C 2.449 177.302 175.328 -0.793 0.000 1.090 200 H CA 1.691 57.272 56.048 -0.778 0.000 1.332 200 H CB -1.036 28.265 29.762 -0.769 0.000 1.386 200 H HN 0.840 nan 8.280 nan 0.000 0.516 201 A N 1.433 124.012 122.820 -0.402 0.000 1.892 201 A HA -0.209 4.110 4.320 -0.002 0.000 0.218 201 A C 2.096 179.462 177.584 -0.363 0.000 1.188 201 A CA 2.119 53.946 52.037 -0.352 0.000 0.631 201 A CB -0.346 18.520 19.000 -0.225 0.000 0.822 201 A HN 0.307 nan 8.150 nan 0.000 0.447 202 D N -0.930 119.274 120.400 -0.327 0.000 2.144 202 D HA -0.067 4.572 4.640 -0.002 0.000 0.200 202 D C 2.002 178.116 176.300 -0.309 0.000 0.978 202 D CA 1.701 55.535 54.000 -0.276 0.000 0.833 202 D CB -0.616 40.045 40.800 -0.232 0.000 0.961 202 D HN 0.424 nan 8.370 nan 0.000 0.470 203 T N 0.844 115.156 114.554 -0.403 0.000 2.777 203 T HA -0.082 4.267 4.350 -0.002 0.000 0.266 203 T C 2.032 176.447 174.700 -0.475 0.000 1.040 203 T CA 1.378 63.251 62.100 -0.379 0.000 1.141 203 T CB -0.161 68.488 68.868 -0.365 0.000 0.868 203 T HN 0.176 nan 8.240 nan 0.000 0.444 204 A N 1.996 124.323 122.820 -0.821 0.000 1.841 204 A HA -0.122 4.197 4.320 -0.002 0.000 0.214 204 A C 2.663 180.046 177.584 -0.336 0.000 1.195 204 A CA 2.331 53.895 52.037 -0.787 0.000 0.611 204 A CB -1.400 17.022 19.000 -0.963 0.000 0.835 204 A HN 0.604 nan 8.150 nan 0.000 0.443 205 T N -2.801 111.579 114.554 -0.291 0.000 2.915 205 T HA 0.228 4.577 4.350 -0.002 0.000 0.269 205 T C 1.298 175.913 174.700 -0.142 0.000 1.071 205 T CA 2.484 64.479 62.100 -0.176 0.000 1.132 205 T CB -1.219 67.554 68.868 -0.159 0.000 0.878 205 T HN 1.590 nan 8.240 nan 0.000 0.479 206 K N -0.009 120.290 120.400 -0.168 0.000 2.140 206 K HA -0.166 4.153 4.320 -0.002 0.000 0.322 206 K C 0.711 177.254 176.600 -0.094 0.000 1.645 206 K CA 1.411 57.624 56.287 -0.122 0.000 0.779 206 K CB -2.015 30.434 32.500 -0.085 0.000 0.959 206 K HN 1.406 nan 8.250 nan 0.000 0.857 207 S N -0.463 115.195 115.700 -0.069 0.000 2.814 207 S HA 0.504 4.973 4.470 -0.002 0.000 0.193 207 S C 0.704 175.280 174.600 -0.040 0.000 0.786 207 S CA 1.133 59.299 58.200 -0.056 0.000 0.913 207 S CB -1.243 61.920 63.200 -0.062 0.000 1.543 207 S HN 2.800 nan 8.310 nan 0.000 0.552 208 G N 1.255 110.035 108.800 -0.033 0.000 2.778 208 G HA2 0.114 4.073 3.960 -0.002 0.000 0.686 208 G HA3 0.114 4.073 3.960 -0.002 0.000 0.686 208 G C 0.415 175.304 174.900 -0.019 0.000 1.309 208 G CA -0.202 44.885 45.100 -0.021 0.000 0.904 208 G HN 1.582 nan 8.290 nan 0.000 0.593 209 S N -1.046 114.649 115.700 -0.009 0.000 4.159 209 S HA -0.294 4.175 4.470 -0.002 0.000 0.539 209 S C 1.370 175.966 174.600 -0.007 0.000 1.863 209 S CA 2.808 61.005 58.200 -0.004 0.000 4.247 209 S CB -1.493 61.704 63.200 -0.005 0.000 0.246 209 S HN 2.573 nan 8.310 nan 0.000 0.455 210 T N -0.078 114.466 114.554 -0.016 0.000 2.693 210 T HA 0.619 4.968 4.350 -0.002 0.000 0.278 210 T C -0.755 173.917 174.700 -0.046 0.000 0.994 210 T CA 0.484 62.570 62.100 -0.023 0.000 1.033 210 T CB 2.061 70.922 68.868 -0.012 0.000 1.342 210 T HN 0.716 nan 8.240 nan 0.000 0.538 211 T N 0.264 114.780 114.554 -0.062 0.000 2.924 211 T HA 0.603 4.952 4.350 -0.002 0.000 0.291 211 T C -0.241 174.408 174.700 -0.086 0.000 1.045 211 T CA -0.751 61.295 62.100 -0.090 0.000 1.015 211 T CB 0.979 69.768 68.868 -0.132 0.000 1.103 211 T HN 0.840 nan 8.240 nan 0.000 0.496 212 K N 2.410 122.752 120.400 -0.096 0.000 2.202 212 K HA 0.352 4.671 4.320 -0.002 0.000 0.238 212 K C -0.255 176.280 176.600 -0.107 0.000 1.070 212 K CA -0.601 55.632 56.287 -0.090 0.000 0.859 212 K CB 0.238 32.681 32.500 -0.095 0.000 1.140 212 K HN 0.453 nan 8.250 nan 0.000 0.515 213 N N -0.183 118.458 118.700 -0.099 0.000 2.238 213 N HA 0.203 4.942 4.740 -0.002 0.000 0.302 213 N C 0.181 175.597 175.510 -0.156 0.000 1.072 213 N CA -0.745 52.243 53.050 -0.103 0.000 0.792 213 N CB 1.971 40.435 38.487 -0.038 0.000 1.425 213 N HN 0.427 nan 8.380 nan 0.000 0.478 214 R N 0.532 120.916 120.500 -0.192 0.000 2.140 214 R HA 0.276 4.615 4.340 -0.002 0.000 0.213 214 R C -0.064 175.737 176.300 -0.832 0.000 1.059 214 R CA 0.940 56.736 56.100 -0.506 0.000 1.000 214 R CB -0.051 29.957 30.300 -0.486 0.000 0.910 214 R HN 0.452 nan 8.270 nan 0.000 0.455 215 F N -1.013 118.894 119.950 -0.072 0.000 2.664 215 F HA 0.525 5.051 4.527 -0.002 0.000 0.317 215 F C -0.317 175.544 175.800 0.101 0.000 1.108 215 F CA -1.553 56.435 58.000 -0.019 0.000 0.957 215 F CB 1.608 40.562 39.000 -0.077 0.000 1.365 215 F HN -0.290 nan 8.300 nan 0.000 0.475 216 V N -0.500 119.684 119.914 0.449 0.000 3.048 216 V HA 0.947 5.066 4.120 -0.002 0.000 0.303 216 V C -1.251 175.056 176.094 0.356 0.000 1.214 216 V CA -0.959 61.594 62.300 0.420 0.000 0.984 216 V CB 1.022 32.977 31.823 0.219 0.000 1.054 216 V HN 1.124 nan 8.190 nan 0.000 0.430 217 V N 0.000 120.067 119.914 0.255 0.000 2.409 217 V HA 0.000 4.119 4.120 -0.002 0.000 0.244 217 V CA 0.000 62.330 62.300 0.051 0.000 1.235 217 V CB 0.000 31.720 31.823 -0.172 0.000 1.184 217 V HN 0.000 nan 8.190 nan 0.000 0.556