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 2qro_1_C DATA FIRST_RESID 20 DATA SEQUENCE RIKKISIEGN IAAGKSTFVN ILKQLCEDWE VVPEPVARWC NVQSXXXXXX DATA SEQUENCE XXXXXXXNGG NVLQMMYEKP ERWSFTFQTY ACLSRIRAQL ASLNGKLKDA DATA SEQUENCE EKPVLFFERS VYSDRYIFAS NLYESECMNE TEWTIYQDWH DWMNNQFGQS DATA SEQUENCE LELDGIIYLQ ATPETCLHRI YLRGRNEEQG IPLEYLEKLH YKHESWLLHR DATA SEQUENCE TLKTNFDYLQ EVPILTLDVN EDFKDKYESL VEKVKEFLST L 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 20 R HA 0.000 nan 4.340 nan 0.000 0.208 20 R C 0.000 176.290 176.300 -0.017 0.000 0.893 20 R CA 0.000 56.092 56.100 -0.014 0.000 0.921 20 R CB 0.000 30.297 30.300 -0.005 0.000 0.687 21 I N 2.273 122.830 120.570 -0.021 0.000 2.385 21 I HA 0.292 4.463 4.170 0.002 0.000 0.294 21 I C -0.075 175.993 176.117 -0.082 0.000 0.988 21 I CA -0.651 60.628 61.300 -0.035 0.000 1.265 21 I CB 1.657 39.645 38.000 -0.019 0.000 1.388 21 I HN -0.134 nan 8.210 nan 0.000 0.480 22 K N 5.822 126.152 120.400 -0.115 0.000 2.312 22 K HA 0.286 4.607 4.320 0.002 0.000 0.287 22 K C -0.705 175.720 176.600 -0.292 0.000 1.062 22 K CA -0.443 55.738 56.287 -0.177 0.000 0.934 22 K CB 0.760 33.156 32.500 -0.173 0.000 1.027 22 K HN 0.401 nan 8.250 nan 0.000 0.478 23 K N 3.929 124.140 120.400 -0.315 0.000 2.292 23 K HA 0.309 4.630 4.320 0.002 0.000 0.270 23 K C -0.463 175.847 176.600 -0.483 0.000 1.062 23 K CA -0.473 55.500 56.287 -0.523 0.000 0.916 23 K CB 0.772 32.955 32.500 -0.529 0.000 1.166 23 K HN 0.272 nan 8.250 nan 0.000 0.458 24 I N 1.670 121.885 120.570 -0.591 0.000 2.392 24 I HA 0.194 4.364 4.170 0.002 0.000 0.295 24 I C 0.387 176.357 176.117 -0.244 0.000 0.985 24 I CA -0.377 60.695 61.300 -0.379 0.000 1.221 24 I CB 1.563 39.250 38.000 -0.523 0.000 1.366 24 I HN 0.474 nan 8.210 nan 0.000 0.467 25 S N 6.681 122.369 115.700 -0.020 0.000 2.462 25 S HA 0.619 5.090 4.470 0.002 0.000 0.294 25 S C -0.412 174.299 174.600 0.186 0.000 1.144 25 S CA -0.612 57.681 58.200 0.156 0.000 1.088 25 S CB 0.602 63.951 63.200 0.249 0.000 1.009 25 S HN 0.403 nan 8.310 nan 0.000 0.484 26 I N 4.895 125.621 120.570 0.260 0.000 2.313 26 I HA 0.296 4.467 4.170 0.002 0.000 0.286 26 I C 0.114 176.382 176.117 0.252 0.000 1.091 26 I CA -0.480 60.962 61.300 0.237 0.000 1.216 26 I CB 0.604 38.773 38.000 0.280 0.000 1.434 26 I HN 0.532 nan 8.210 nan 0.000 0.487 27 E N 4.340 124.688 120.200 0.246 0.000 2.319 27 E HA 0.730 5.081 4.350 0.002 0.000 0.268 27 E C 0.253 177.097 176.600 0.407 0.000 1.050 27 E CA -0.198 56.415 56.400 0.356 0.000 0.878 27 E CB 2.222 32.108 29.700 0.309 0.000 1.066 27 E HN 0.756 nan 8.360 nan 0.000 0.406 28 G N 1.500 110.601 108.800 0.502 0.000 2.349 28 G HA2 0.066 4.027 3.960 0.002 0.000 0.294 28 G HA3 0.066 4.027 3.960 0.002 0.000 0.294 28 G C -0.522 174.489 174.900 0.185 0.000 1.380 28 G CA -0.714 44.578 45.100 0.321 0.000 0.811 28 G HN 0.353 nan 8.290 nan 0.000 0.519 29 N N -1.063 117.613 118.700 -0.039 0.000 2.381 29 N HA 0.425 5.166 4.740 0.002 0.000 0.289 29 N C 0.317 175.937 175.510 0.184 0.000 1.288 29 N CA -0.596 52.423 53.050 -0.052 0.000 0.960 29 N CB 0.444 38.882 38.487 -0.082 0.000 1.116 29 N HN 0.410 nan 8.380 nan 0.000 0.557 30 I N 1.074 121.769 120.570 0.208 0.000 2.441 30 I HA 0.109 4.280 4.170 0.002 0.000 0.287 30 I C 1.060 177.280 176.117 0.173 0.000 1.049 30 I CA 0.015 61.467 61.300 0.253 0.000 1.381 30 I CB 0.851 39.028 38.000 0.295 0.000 1.409 30 I HN 0.680 nan 8.210 nan 0.000 0.523 31 A N 4.544 127.464 122.820 0.167 0.000 2.790 31 A HA -0.289 4.032 4.320 0.002 0.000 0.277 31 A C 1.713 179.369 177.584 0.121 0.000 1.435 31 A CA 1.146 53.258 52.037 0.125 0.000 0.877 31 A CB -1.801 17.257 19.000 0.096 0.000 1.007 31 A HN 0.999 nan 8.150 nan 0.000 0.613 32 A N -1.464 121.435 122.820 0.132 0.000 1.873 32 A HA 0.412 4.733 4.320 0.002 0.000 0.215 32 A C 2.492 180.182 177.584 0.177 0.000 1.186 32 A CA 2.126 54.232 52.037 0.115 0.000 0.616 32 A CB -0.380 18.665 19.000 0.075 0.000 0.823 32 A HN 2.648 nan 8.150 nan 0.000 0.442 33 G N -2.005 106.919 108.800 0.206 0.000 2.363 33 G HA2 -0.047 3.914 3.960 0.002 0.000 0.213 33 G HA3 -0.047 3.914 3.960 0.002 0.000 0.213 33 G C 0.563 175.672 174.900 0.349 0.000 1.028 33 G CA 0.511 45.818 45.100 0.345 0.000 0.822 33 G HN 0.303 nan 8.290 nan 0.000 0.536 34 K N 1.409 121.948 120.400 0.231 0.000 1.969 34 K HA 0.000 4.321 4.320 0.002 0.000 0.216 34 K C 2.689 179.449 176.600 0.266 0.000 1.048 34 K CA 2.086 58.518 56.287 0.241 0.000 0.948 34 K CB -0.668 31.959 32.500 0.212 0.000 0.726 34 K HN 0.291 nan 8.250 nan 0.000 0.442 35 S N 0.526 116.339 115.700 0.189 0.000 2.404 35 S HA -0.278 4.193 4.470 0.002 0.000 0.230 35 S C 2.115 176.798 174.600 0.138 0.000 1.046 35 S CA 2.281 60.559 58.200 0.130 0.000 1.135 35 S CB -1.200 62.053 63.200 0.089 0.000 1.056 35 S HN 0.413 nan 8.310 nan 0.000 0.426 36 T N 1.748 116.398 114.554 0.159 0.000 2.649 36 T HA -0.204 4.147 4.350 0.002 0.000 0.268 36 T C 1.397 176.250 174.700 0.256 0.000 1.036 36 T CA 1.920 64.102 62.100 0.136 0.000 1.157 36 T CB -0.594 68.313 68.868 0.065 0.000 0.861 36 T HN 0.386 nan 8.240 nan 0.000 0.445 37 F N 1.053 121.193 119.950 0.317 0.000 2.060 37 F HA -0.031 4.497 4.527 0.001 0.000 0.295 37 F C 2.450 178.246 175.800 -0.008 0.000 1.120 37 F CA 0.768 58.912 58.000 0.240 0.000 1.205 37 F CB -0.865 38.163 39.000 0.046 0.000 0.986 37 F HN -0.063 nan 8.300 nan 0.000 0.470 38 V N 1.318 121.217 119.914 -0.025 0.000 2.594 38 V HA -0.283 3.838 4.120 0.002 0.000 0.253 38 V C 2.088 178.027 176.094 -0.259 0.000 1.069 38 V CA 2.262 64.406 62.300 -0.261 0.000 1.082 38 V CB -0.729 31.049 31.823 -0.074 0.000 0.680 38 V HN 0.427 nan 8.190 nan 0.000 0.469 39 N N 0.068 118.687 118.700 -0.136 0.000 2.244 39 N HA -0.068 4.673 4.740 0.002 0.000 0.183 39 N C 1.709 177.114 175.510 -0.175 0.000 1.016 39 N CA 1.795 54.776 53.050 -0.115 0.000 0.866 39 N CB -0.147 38.302 38.487 -0.063 0.000 0.980 39 N HN 0.489 nan 8.380 nan 0.000 0.430 40 I N 0.934 121.341 120.570 -0.273 0.000 2.286 40 I HA -0.191 3.980 4.170 0.002 0.000 0.245 40 I C 2.103 178.028 176.117 -0.320 0.000 1.104 40 I CA 0.691 61.770 61.300 -0.368 0.000 1.397 40 I CB -0.136 37.496 38.000 -0.612 0.000 1.072 40 I HN 0.037 nan 8.210 nan 0.000 0.417 41 L N 0.610 121.589 121.223 -0.408 0.000 2.027 41 L HA -0.219 4.122 4.340 0.002 0.000 0.206 41 L C 2.630 179.491 176.870 -0.015 0.000 1.074 41 L CA 1.354 56.044 54.840 -0.249 0.000 0.745 41 L CB -0.677 40.993 42.059 -0.648 0.000 0.898 41 L HN 0.199 nan 8.230 nan 0.000 0.433 42 K N 0.969 121.299 120.400 -0.117 0.000 2.107 42 K HA -0.244 4.077 4.320 0.002 0.000 0.211 42 K C 1.212 177.825 176.600 0.022 0.000 1.049 42 K CA 1.898 58.187 56.287 0.003 0.000 0.927 42 K CB -0.029 32.453 32.500 -0.030 0.000 0.714 42 K HN 0.482 nan 8.250 nan 0.000 0.452 43 Q N 0.494 120.272 119.800 -0.037 0.000 2.735 43 Q HA 0.139 4.480 4.340 0.002 0.000 0.380 43 Q C 0.248 176.201 176.000 -0.078 0.000 1.060 43 Q CA -0.209 55.564 55.803 -0.049 0.000 1.025 43 Q CB 0.820 29.531 28.738 -0.046 0.000 1.350 43 Q HN 0.135 nan 8.270 nan 0.000 0.424 44 L N 0.226 121.374 121.223 -0.125 0.000 3.521 44 L HA 0.416 4.756 4.340 0.002 0.000 0.323 44 L C -1.244 175.374 176.870 -0.421 0.000 1.268 44 L CA -0.015 54.699 54.840 -0.209 0.000 1.064 44 L CB 0.811 42.772 42.059 -0.165 0.000 1.455 44 L HN 0.665 nan 8.230 nan 0.000 0.622 45 C N -0.606 118.472 119.300 -0.369 0.000 3.046 45 C HA 0.169 4.630 4.460 0.002 0.000 0.418 45 C C 0.526 175.380 174.990 -0.227 0.000 1.005 45 C CA -0.393 58.355 59.018 -0.451 0.000 1.060 45 C CB 0.659 27.779 27.740 -1.033 0.000 1.496 45 C HN 0.404 nan 8.230 nan 0.000 0.614 46 E N 1.677 121.795 120.200 -0.138 0.000 2.359 46 E HA 0.170 4.521 4.350 0.002 0.000 0.187 46 E C 0.139 176.749 176.600 0.016 0.000 1.081 46 E CA 0.436 56.815 56.400 -0.035 0.000 0.929 46 E CB 0.151 29.834 29.700 -0.029 0.000 1.086 46 E HN 0.628 nan 8.360 nan 0.000 0.462 47 D N -1.314 119.098 120.400 0.019 0.000 2.513 47 D HA 0.078 4.719 4.640 0.002 0.000 0.222 47 D C -0.920 175.640 176.300 0.434 0.000 1.210 47 D CA -0.076 54.011 54.000 0.145 0.000 0.825 47 D CB 0.365 41.220 40.800 0.092 0.000 1.037 47 D HN 0.108 nan 8.370 nan 0.000 0.506 48 W N 1.904 123.266 121.300 0.103 0.000 2.393 48 W HA 0.476 5.137 4.660 0.001 0.000 0.315 48 W C 0.040 176.651 176.519 0.154 0.000 1.009 48 W CA -1.301 56.160 57.345 0.194 0.000 1.313 48 W CB 0.467 30.057 29.460 0.216 0.000 1.269 48 W HN -0.222 nan 8.180 nan 0.000 0.420 49 E N 1.498 121.916 120.200 0.364 0.000 2.207 49 E HA 0.647 4.998 4.350 0.002 0.000 0.270 49 E C -1.096 175.668 176.600 0.273 0.000 0.927 49 E CA -0.585 55.962 56.400 0.245 0.000 0.799 49 E CB 2.385 32.191 29.700 0.177 0.000 1.172 49 E HN 0.082 nan 8.360 nan 0.000 0.404 50 V N 2.947 122.982 119.914 0.203 0.000 2.732 50 V HA 0.336 4.457 4.120 0.002 0.000 0.310 50 V C -0.406 175.798 176.094 0.182 0.000 1.053 50 V CA -0.744 61.684 62.300 0.214 0.000 0.957 50 V CB 1.889 33.786 31.823 0.123 0.000 1.018 50 V HN 0.505 nan 8.190 nan 0.000 0.452 51 V N 4.634 124.682 119.914 0.224 0.000 2.266 51 V HA 0.292 4.412 4.120 0.002 0.000 0.266 51 V C -2.404 173.721 176.094 0.052 0.000 1.036 51 V CA -1.595 60.773 62.300 0.114 0.000 0.828 51 V CB 0.785 32.657 31.823 0.082 0.000 1.081 51 V HN 0.758 nan 8.190 nan 0.000 0.449 52 P HA 0.013 nan 4.420 nan 0.000 0.267 52 P C 0.219 177.462 177.300 -0.096 0.000 1.201 52 P CA 0.134 63.223 63.100 -0.017 0.000 0.775 52 P CB 0.692 32.370 31.700 -0.037 0.000 0.854 53 E N 3.351 123.487 120.200 -0.106 0.000 2.376 53 E HA 0.006 4.357 4.350 0.002 0.000 0.266 53 E C -1.358 174.951 176.600 -0.485 0.000 1.009 53 E CA -1.435 54.828 56.400 -0.227 0.000 0.902 53 E CB 0.247 29.864 29.700 -0.138 0.000 0.972 53 E HN 0.337 nan 8.360 nan 0.000 0.439 54 P HA -0.075 nan 4.420 nan 0.000 0.286 54 P C 0.998 177.492 177.300 -1.342 0.000 1.577 54 P CA 0.228 62.847 63.100 -0.801 0.000 0.805 54 P CB -0.051 31.284 31.700 -0.609 0.000 1.706 55 V N 1.241 120.418 119.914 -1.229 0.000 2.380 55 V HA -0.332 3.789 4.120 0.002 0.000 0.251 55 V C 2.368 178.256 176.094 -0.343 0.000 1.063 55 V CA 2.531 64.338 62.300 -0.821 0.000 1.055 55 V CB -1.048 30.628 31.823 -0.245 0.000 0.657 55 V HN 0.272 nan 8.190 nan 0.000 0.455 56 A N 0.206 122.852 122.820 -0.291 0.000 1.884 56 A HA -0.343 3.978 4.320 0.002 0.000 0.219 56 A C 2.443 179.980 177.584 -0.077 0.000 1.197 56 A CA 2.518 54.475 52.037 -0.133 0.000 0.637 56 A CB -0.796 18.127 19.000 -0.127 0.000 0.827 56 A HN 0.642 nan 8.150 nan 0.000 0.450 57 R N -1.795 118.619 120.500 -0.144 0.000 2.189 57 R HA -0.110 4.231 4.340 0.002 0.000 0.218 57 R C 1.524 177.962 176.300 0.230 0.000 1.074 57 R CA 0.949 57.054 56.100 0.008 0.000 0.991 57 R CB -0.170 30.115 30.300 -0.025 0.000 0.883 57 R HN 0.723 nan 8.270 nan 0.000 0.457 58 W N -0.859 120.507 121.300 0.109 0.000 2.595 58 W HA 0.009 4.669 4.660 0.001 0.000 0.257 58 W C 1.318 177.931 176.519 0.156 0.000 1.267 58 W CA -0.183 57.270 57.345 0.180 0.000 1.300 58 W CB -0.676 28.898 29.460 0.190 0.000 1.120 58 W HN 0.109 nan 8.180 nan 0.000 0.618 59 C N 0.546 120.022 119.300 0.294 0.000 2.754 59 C HA 0.204 4.665 4.460 0.002 0.000 0.276 59 C C 0.710 175.763 174.990 0.105 0.000 1.264 59 C CA 0.158 59.284 59.018 0.181 0.000 1.700 59 C CB -1.442 26.381 27.740 0.139 0.000 1.885 59 C HN 0.212 nan 8.230 nan 0.000 0.607 60 N N 0.620 119.385 118.700 0.108 0.000 3.304 60 N HA 0.018 4.759 4.740 0.002 0.000 0.187 60 N C -1.171 174.377 175.510 0.063 0.000 1.482 60 N CA 0.109 53.193 53.050 0.057 0.000 0.785 60 N CB 0.807 39.317 38.487 0.038 0.000 1.619 60 N HN -0.003 nan 8.380 nan 0.000 0.624 61 V N 2.945 122.881 119.914 0.037 0.000 2.425 61 V HA 0.114 4.235 4.120 0.002 0.000 0.276 61 V C 0.596 176.689 176.094 -0.001 0.000 1.017 61 V CA 0.562 62.867 62.300 0.008 0.000 1.062 61 V CB 0.445 32.177 31.823 -0.152 0.000 0.997 61 V HN 0.477 nan 8.190 nan 0.000 0.476 62 Q N 2.651 122.475 119.800 0.039 0.000 2.991 62 Q HA 0.604 4.944 4.340 0.002 0.000 0.322 62 Q C -0.616 175.410 176.000 0.044 0.000 0.978 62 Q CA -0.837 54.981 55.803 0.025 0.000 0.787 62 Q CB 2.121 30.874 28.738 0.024 0.000 1.492 62 Q HN 0.648 nan 8.270 nan 0.000 0.498 78 G N -0.388 108.407 108.800 -0.008 0.000 2.795 78 G HA2 0.675 4.636 3.960 0.002 0.000 0.267 78 G HA3 0.675 4.636 3.960 0.002 0.000 0.267 78 G C 0.284 175.166 174.900 -0.031 0.000 1.362 78 G CA -0.386 44.702 45.100 -0.020 0.000 1.048 78 G HN 0.203 nan 8.290 nan 0.000 0.547 79 G N -1.118 107.648 108.800 -0.057 0.000 2.572 79 G HA2 0.350 4.311 3.960 0.002 0.000 0.261 79 G HA3 0.350 4.311 3.960 0.002 0.000 0.261 79 G C -0.302 174.561 174.900 -0.062 0.000 1.197 79 G CA -0.396 44.654 45.100 -0.083 0.000 0.870 79 G HN 0.554 nan 8.290 nan 0.000 0.548 80 N N 0.601 119.260 118.700 -0.068 0.000 2.976 80 N HA 0.116 4.857 4.740 0.002 0.000 0.255 80 N C 1.043 176.532 175.510 -0.036 0.000 1.312 80 N CA -0.519 52.525 53.050 -0.010 0.000 0.897 80 N CB 1.261 39.757 38.487 0.014 0.000 1.184 80 N HN 0.166 nan 8.380 nan 0.000 0.497 81 V N 2.829 122.721 119.914 -0.037 0.000 2.660 81 V HA -0.193 3.928 4.120 0.002 0.000 0.257 81 V C 1.868 178.048 176.094 0.143 0.000 1.088 81 V CA 1.565 63.839 62.300 -0.043 0.000 1.106 81 V CB -0.520 31.279 31.823 -0.041 0.000 0.686 81 V HN 0.650 nan 8.190 nan 0.000 0.481 82 L N 0.097 121.464 121.223 0.240 0.000 2.017 82 L HA -0.195 4.146 4.340 0.002 0.000 0.208 82 L C 2.435 179.241 176.870 -0.107 0.000 1.073 82 L CA 2.698 57.596 54.840 0.096 0.000 0.745 82 L CB -0.856 41.366 42.059 0.272 0.000 0.894 82 L HN 0.487 nan 8.230 nan 0.000 0.432 83 Q N -1.031 118.783 119.800 0.023 0.000 2.124 83 Q HA -0.218 4.123 4.340 0.002 0.000 0.202 83 Q C 2.160 178.143 176.000 -0.029 0.000 0.977 83 Q CA 2.067 57.900 55.803 0.048 0.000 0.850 83 Q CB -0.134 28.627 28.738 0.039 0.000 0.901 83 Q HN 0.602 nan 8.270 nan 0.000 0.429 84 M N -0.191 119.319 119.600 -0.150 0.000 2.108 84 M HA -0.224 4.257 4.480 0.002 0.000 0.261 84 M C 2.403 178.675 176.300 -0.047 0.000 1.066 84 M CA 1.650 56.786 55.300 -0.273 0.000 1.107 84 M CB -0.422 31.687 32.600 -0.818 0.000 1.356 84 M HN 0.407 nan 8.290 nan 0.000 0.406 85 M N -0.234 119.307 119.600 -0.098 0.000 2.117 85 M HA -0.227 4.254 4.480 0.002 0.000 0.262 85 M C 1.969 178.188 176.300 -0.135 0.000 1.065 85 M CA 1.923 57.150 55.300 -0.122 0.000 1.114 85 M CB -0.224 32.063 32.600 -0.521 0.000 1.361 85 M HN 0.186 nan 8.290 nan 0.000 0.408 86 Y N 0.356 120.595 120.300 -0.102 0.000 2.242 86 Y HA -0.198 4.353 4.550 0.002 0.000 0.291 86 Y C 2.329 178.197 175.900 -0.054 0.000 1.137 86 Y CA 1.296 59.331 58.100 -0.108 0.000 1.181 86 Y CB -0.033 38.357 38.460 -0.116 0.000 0.989 86 Y HN 0.367 nan 8.280 nan 0.000 0.527 87 E N 0.126 120.413 120.200 0.145 0.000 2.072 87 E HA -0.120 4.231 4.350 0.002 0.000 0.190 87 E C 0.685 177.355 176.600 0.118 0.000 0.982 87 E CA 0.867 57.330 56.400 0.106 0.000 0.803 87 E CB 0.208 29.958 29.700 0.084 0.000 0.755 87 E HN 0.071 nan 8.360 nan 0.000 0.453 88 K N 0.231 120.738 120.400 0.178 0.000 2.827 88 K HA 0.133 4.454 4.320 0.002 0.000 0.186 88 K C -2.225 174.475 176.600 0.168 0.000 1.093 88 K CA -1.391 55.001 56.287 0.174 0.000 0.993 88 K CB 1.363 34.001 32.500 0.230 0.000 1.199 88 K HN -0.107 nan 8.250 nan 0.000 0.598 89 P HA -0.255 nan 4.420 nan 0.000 0.215 89 P C 0.829 178.154 177.300 0.042 0.000 1.157 89 P CA 1.437 64.572 63.100 0.058 0.000 0.874 89 P CB 0.235 31.950 31.700 0.024 0.000 0.790 90 E N 0.231 120.440 120.200 0.015 0.000 2.510 90 E HA -0.186 4.165 4.350 0.002 0.000 0.202 90 E C 1.770 178.332 176.600 -0.064 0.000 1.072 90 E CA 0.932 57.324 56.400 -0.013 0.000 0.883 90 E CB -0.398 29.290 29.700 -0.020 0.000 0.818 90 E HN 0.216 nan 8.360 nan 0.000 0.548 91 R N -0.575 119.861 120.500 -0.106 0.000 2.383 91 R HA 0.148 4.489 4.340 0.002 0.000 0.205 91 R C 0.694 176.685 176.300 -0.514 0.000 0.875 91 R CA 0.596 56.485 56.100 -0.351 0.000 1.039 91 R CB -0.436 29.575 30.300 -0.481 0.000 1.267 91 R HN 0.157 nan 8.270 nan 0.000 0.635 92 W N 0.236 121.563 121.300 0.045 0.000 3.008 92 W HA 0.419 5.080 4.660 0.001 0.000 0.355 92 W C 1.559 178.127 176.519 0.080 0.000 1.095 92 W CA -0.113 57.266 57.345 0.058 0.000 1.738 92 W CB 0.622 30.098 29.460 0.026 0.000 1.091 92 W HN -0.068 nan 8.180 nan 0.000 0.574 93 S N 1.178 117.009 115.700 0.218 0.000 2.359 93 S HA -0.274 4.197 4.470 0.002 0.000 0.223 93 S C 1.565 176.300 174.600 0.224 0.000 1.039 93 S CA 1.758 60.062 58.200 0.174 0.000 1.042 93 S CB -0.754 62.517 63.200 0.118 0.000 0.915 93 S HN 0.320 nan 8.310 nan 0.000 0.439 94 F N 2.505 122.509 119.950 0.090 0.000 2.025 94 F HA -0.217 4.310 4.527 0.001 0.000 0.297 94 F C 2.532 178.398 175.800 0.109 0.000 1.132 94 F CA 2.067 60.121 58.000 0.090 0.000 1.191 94 F CB -1.351 37.682 39.000 0.055 0.000 0.963 94 F HN 0.129 nan 8.300 nan 0.000 0.481 95 T N 1.177 115.779 114.554 0.080 0.000 2.597 95 T HA -0.323 4.028 4.350 0.002 0.000 0.267 95 T C 1.709 176.366 174.700 -0.073 0.000 1.053 95 T CA 2.040 64.130 62.100 -0.017 0.000 1.165 95 T CB -1.138 67.913 68.868 0.305 0.000 0.863 95 T HN 0.394 nan 8.240 nan 0.000 0.427 96 F N 1.766 121.695 119.950 -0.034 0.000 2.043 96 F HA -0.217 4.311 4.527 0.002 0.000 0.297 96 F C 2.742 178.422 175.800 -0.201 0.000 1.121 96 F CA 1.875 59.802 58.000 -0.121 0.000 1.199 96 F CB -0.547 38.365 39.000 -0.147 0.000 0.968 96 F HN 0.003 nan 8.300 nan 0.000 0.478 97 Q N 0.216 120.063 119.800 0.077 0.000 2.152 97 Q HA -0.177 4.164 4.340 0.002 0.000 0.206 97 Q C 2.050 178.033 176.000 -0.029 0.000 0.985 97 Q CA 2.651 58.466 55.803 0.020 0.000 0.863 97 Q CB -0.815 27.924 28.738 0.000 0.000 0.904 97 Q HN 0.539 nan 8.270 nan 0.000 0.422 98 T N -0.867 113.549 114.554 -0.230 0.000 2.732 98 T HA -0.147 4.204 4.350 0.002 0.000 0.261 98 T C 1.347 175.839 174.700 -0.347 0.000 1.040 98 T CA 1.289 63.124 62.100 -0.441 0.000 1.145 98 T CB -0.738 67.613 68.868 -0.861 0.000 0.866 98 T HN 0.357 nan 8.240 nan 0.000 0.427 99 Y N 2.399 122.416 120.300 -0.472 0.000 2.165 99 Y HA -0.082 4.469 4.550 0.001 0.000 0.286 99 Y C 2.610 178.286 175.900 -0.374 0.000 1.155 99 Y CA 0.836 58.705 58.100 -0.385 0.000 1.164 99 Y CB -0.929 37.286 38.460 -0.409 0.000 0.978 99 Y HN 0.193 nan 8.280 nan 0.000 0.513 100 A N -1.093 121.285 122.820 -0.738 0.000 1.908 100 A HA -0.278 4.043 4.320 0.002 0.000 0.218 100 A C 2.532 179.987 177.584 -0.216 0.000 1.181 100 A CA 1.826 53.312 52.037 -0.918 0.000 0.627 100 A CB -1.735 16.364 19.000 -1.503 0.000 0.818 100 A HN 0.680 nan 8.150 nan 0.000 0.445 101 C N -1.222 118.034 119.300 -0.073 0.000 2.457 101 C HA 0.059 4.520 4.460 0.002 0.000 0.278 101 C C 2.515 177.550 174.990 0.076 0.000 1.309 101 C CA 0.944 60.023 59.018 0.102 0.000 1.735 101 C CB -1.440 26.488 27.740 0.314 0.000 1.992 101 C HN 0.641 nan 8.230 nan 0.000 0.493 102 L N 2.257 123.563 121.223 0.139 0.000 1.970 102 L HA -0.104 4.237 4.340 0.002 0.000 0.212 102 L C 2.799 179.609 176.870 -0.099 0.000 1.071 102 L CA 3.148 58.041 54.840 0.089 0.000 0.751 102 L CB -1.032 41.094 42.059 0.112 0.000 0.889 102 L HN 0.502 nan 8.230 nan 0.000 0.432 103 S N -0.637 114.945 115.700 -0.197 0.000 2.423 103 S HA -0.326 4.145 4.470 0.002 0.000 0.238 103 S C 2.188 176.706 174.600 -0.137 0.000 1.028 103 S CA 1.608 59.679 58.200 -0.216 0.000 1.000 103 S CB -0.838 62.206 63.200 -0.260 0.000 0.797 103 S HN 0.635 nan 8.310 nan 0.000 0.487 104 R N 0.953 121.407 120.500 -0.076 0.000 2.055 104 R HA 0.160 4.501 4.340 0.002 0.000 0.226 104 R C 2.385 178.559 176.300 -0.210 0.000 1.135 104 R CA 1.292 57.324 56.100 -0.113 0.000 0.959 104 R CB -0.406 29.872 30.300 -0.037 0.000 0.854 104 R HN 0.497 nan 8.270 nan 0.000 0.431 105 I N 0.886 121.326 120.570 -0.218 0.000 2.151 105 I HA -0.354 3.817 4.170 0.002 0.000 0.243 105 I C 2.574 178.515 176.117 -0.293 0.000 1.080 105 I CA 1.593 62.718 61.300 -0.292 0.000 1.339 105 I CB -0.315 37.466 38.000 -0.365 0.000 1.039 105 I HN 0.240 nan 8.210 nan 0.000 0.409 106 R N 0.779 121.126 120.500 -0.255 0.000 2.075 106 R HA -0.146 4.195 4.340 0.002 0.000 0.230 106 R C 2.529 178.718 176.300 -0.185 0.000 1.140 106 R CA 1.578 57.548 56.100 -0.216 0.000 0.928 106 R CB -0.756 29.442 30.300 -0.169 0.000 0.834 106 R HN 0.366 nan 8.270 nan 0.000 0.429 107 A N 1.599 124.307 122.820 -0.186 0.000 1.971 107 A HA -0.287 4.034 4.320 0.002 0.000 0.222 107 A C 2.128 179.591 177.584 -0.202 0.000 1.182 107 A CA 1.806 53.736 52.037 -0.178 0.000 0.649 107 A CB -0.532 18.351 19.000 -0.196 0.000 0.818 107 A HN 0.439 nan 8.150 nan 0.000 0.458 108 Q N -0.850 118.772 119.800 -0.295 0.000 2.062 108 Q HA 0.050 4.391 4.340 0.002 0.000 0.196 108 Q C 2.189 178.093 176.000 -0.159 0.000 0.967 108 Q CA 1.084 56.653 55.803 -0.390 0.000 0.832 108 Q CB -0.293 28.000 28.738 -0.742 0.000 0.899 108 Q HN 0.657 nan 8.270 nan 0.000 0.442 109 L N 0.798 121.936 121.223 -0.142 0.000 2.079 109 L HA -0.233 4.108 4.340 0.002 0.000 0.210 109 L C 2.557 179.409 176.870 -0.031 0.000 1.081 109 L CA 1.030 55.834 54.840 -0.060 0.000 0.752 109 L CB -0.625 41.376 42.059 -0.096 0.000 0.896 109 L HN 0.232 nan 8.230 nan 0.000 0.433 110 A N -0.744 122.040 122.820 -0.060 0.000 1.851 110 A HA -0.241 4.080 4.320 0.002 0.000 0.216 110 A C 2.459 180.041 177.584 -0.004 0.000 1.195 110 A CA 2.248 54.264 52.037 -0.035 0.000 0.622 110 A CB -0.861 18.107 19.000 -0.054 0.000 0.831 110 A HN 0.359 nan 8.150 nan 0.000 0.444 111 S N -0.264 115.437 115.700 0.001 0.000 2.440 111 S HA -0.064 4.406 4.470 0.002 0.000 0.238 111 S C 1.580 176.227 174.600 0.077 0.000 1.010 111 S CA 1.032 59.261 58.200 0.049 0.000 0.972 111 S CB -0.453 62.798 63.200 0.084 0.000 0.774 111 S HN 0.474 nan 8.310 nan 0.000 0.501 112 L N 1.260 122.529 121.223 0.077 0.000 2.456 112 L HA -0.011 4.330 4.340 0.002 0.000 0.224 112 L C 1.230 178.131 176.870 0.053 0.000 1.148 112 L CA 0.722 55.611 54.840 0.081 0.000 0.825 112 L CB -0.297 41.811 42.059 0.082 0.000 0.937 112 L HN 0.297 nan 8.230 nan 0.000 0.450 113 N N -0.193 118.532 118.700 0.041 0.000 2.204 113 N HA 0.091 4.832 4.740 0.002 0.000 0.219 113 N C 0.763 176.291 175.510 0.031 0.000 1.151 113 N CA 0.107 53.176 53.050 0.031 0.000 0.867 113 N CB 0.781 39.282 38.487 0.023 0.000 1.043 113 N HN 0.144 nan 8.380 nan 0.000 0.516 114 G N 1.260 110.083 108.800 0.039 0.000 2.667 114 G HA2 -0.018 3.943 3.960 0.002 0.000 0.250 114 G HA3 -0.018 3.943 3.960 0.002 0.000 0.250 114 G C 1.184 176.107 174.900 0.038 0.000 1.212 114 G CA -0.302 44.821 45.100 0.039 0.000 0.874 114 G HN 0.123 nan 8.290 nan 0.000 0.561 115 K N 0.352 120.773 120.400 0.035 0.000 2.585 115 K HA -0.106 4.215 4.320 0.002 0.000 0.194 115 K C 1.875 178.499 176.600 0.039 0.000 1.037 115 K CA 0.543 56.849 56.287 0.032 0.000 0.964 115 K CB -0.394 32.122 32.500 0.027 0.000 0.787 115 K HN 0.347 nan 8.250 nan 0.000 0.488 116 L N 2.017 123.270 121.223 0.051 0.000 2.141 116 L HA -0.024 4.317 4.340 0.002 0.000 0.209 116 L C 2.327 179.229 176.870 0.053 0.000 1.094 116 L CA 1.638 56.516 54.840 0.063 0.000 0.763 116 L CB -0.542 41.568 42.059 0.084 0.000 0.908 116 L HN 0.212 nan 8.230 nan 0.000 0.437 117 K N -0.808 119.618 120.400 0.044 0.000 2.442 117 K HA -0.202 4.119 4.320 0.002 0.000 0.200 117 K C 0.958 177.575 176.600 0.028 0.000 1.045 117 K CA 1.637 57.944 56.287 0.034 0.000 0.937 117 K CB -0.016 32.502 32.500 0.029 0.000 0.757 117 K HN 0.443 nan 8.250 nan 0.000 0.474 118 D N 0.272 120.690 120.400 0.029 0.000 2.369 118 D HA 0.078 4.719 4.640 0.002 0.000 0.231 118 D C 0.643 176.958 176.300 0.024 0.000 0.967 118 D CA 0.689 54.703 54.000 0.023 0.000 0.905 118 D CB -0.386 40.426 40.800 0.020 0.000 1.044 118 D HN 0.285 nan 8.370 nan 0.000 0.487 119 A N 1.607 124.446 122.820 0.031 0.000 2.582 119 A HA -0.076 4.245 4.320 0.002 0.000 0.248 119 A C 1.512 179.114 177.584 0.030 0.000 1.127 119 A CA 0.738 52.794 52.037 0.031 0.000 0.822 119 A CB 0.034 19.061 19.000 0.044 0.000 1.069 119 A HN 0.298 nan 8.150 nan 0.000 0.522 120 E N 0.246 120.462 120.200 0.027 0.000 2.004 120 E HA -0.109 4.242 4.350 0.002 0.000 0.192 120 E C 0.781 177.402 176.600 0.035 0.000 0.987 120 E CA 1.154 57.568 56.400 0.025 0.000 0.822 120 E CB -0.142 29.569 29.700 0.017 0.000 0.779 120 E HN 0.530 nan 8.360 nan 0.000 0.458 121 K N 2.777 123.208 120.400 0.051 0.000 2.356 121 K HA 0.266 4.587 4.320 0.002 0.000 0.243 121 K C -2.441 174.234 176.600 0.126 0.000 1.072 121 K CA -2.405 53.926 56.287 0.074 0.000 1.014 121 K CB 1.151 33.700 32.500 0.082 0.000 1.523 121 K HN 0.078 nan 8.250 nan 0.000 0.455 122 P HA 0.189 nan 4.420 nan 0.000 0.286 122 P C -0.915 176.441 177.300 0.094 0.000 1.261 122 P CA -0.520 62.657 63.100 0.129 0.000 0.821 122 P CB 1.800 33.544 31.700 0.074 0.000 1.013 123 V N 3.622 123.609 119.914 0.122 0.000 2.668 123 V HA 0.267 4.388 4.120 0.002 0.000 0.304 123 V C -0.484 175.524 176.094 -0.143 0.000 1.071 123 V CA -0.612 61.596 62.300 -0.154 0.000 0.894 123 V CB 1.958 33.513 31.823 -0.446 0.000 1.008 123 V HN 0.401 nan 8.190 nan 0.000 0.425 124 L N 5.505 126.553 121.223 -0.292 0.000 2.318 124 L HA 0.677 5.018 4.340 0.002 0.000 0.277 124 L C -0.994 175.668 176.870 -0.347 0.000 1.008 124 L CA -0.024 54.730 54.840 -0.144 0.000 0.846 124 L CB 0.814 42.836 42.059 -0.061 0.000 1.220 124 L HN 0.454 nan 8.230 nan 0.000 0.423 125 F N 5.068 124.962 119.950 -0.093 0.000 2.420 125 F HA 0.399 4.927 4.527 0.002 0.000 0.352 125 F C 0.129 176.058 175.800 0.214 0.000 1.108 125 F CA -0.045 57.923 58.000 -0.054 0.000 1.162 125 F CB 0.505 39.479 39.000 -0.043 0.000 1.118 125 F HN 0.245 nan 8.300 nan 0.000 0.510 126 F N 1.767 121.822 119.950 0.175 0.000 2.420 126 F HA 0.226 4.754 4.527 0.002 0.000 0.342 126 F C 0.568 176.466 175.800 0.163 0.000 1.113 126 F CA -1.040 57.042 58.000 0.136 0.000 1.059 126 F CB 1.207 40.270 39.000 0.104 0.000 1.128 126 F HN 0.444 nan 8.300 nan 0.000 0.475 127 E N 5.656 126.038 120.200 0.305 0.000 1.941 127 E HA 0.193 4.544 4.350 0.002 0.000 0.275 127 E C -0.419 176.320 176.600 0.232 0.000 1.113 127 E CA -0.147 56.395 56.400 0.236 0.000 0.878 127 E CB 0.316 30.107 29.700 0.152 0.000 1.070 127 E HN 0.603 nan 8.360 nan 0.000 0.399 128 R N 1.056 121.731 120.500 0.292 0.000 0.993 128 R HA -0.149 4.192 4.340 0.002 0.000 0.431 128 R C -1.055 175.413 176.300 0.280 0.000 1.365 128 R CA 0.773 57.059 56.100 0.310 0.000 1.251 128 R CB -0.784 29.690 30.300 0.290 0.000 3.538 128 R HN 0.704 nan 8.270 nan 0.000 0.512 129 S N -0.019 115.863 115.700 0.305 0.000 2.648 129 S HA 0.511 4.982 4.470 0.002 0.000 0.305 129 S C 1.337 175.977 174.600 0.066 0.000 1.094 129 S CA -0.442 57.887 58.200 0.214 0.000 0.983 129 S CB 2.023 65.446 63.200 0.372 0.000 1.101 129 S HN 0.894 nan 8.310 nan 0.000 0.514 130 V N -0.865 118.945 119.914 -0.172 0.000 2.660 130 V HA -0.170 3.951 4.120 0.002 0.000 0.257 130 V C 1.648 177.696 176.094 -0.077 0.000 1.088 130 V CA 1.331 63.522 62.300 -0.182 0.000 1.106 130 V CB -1.961 29.610 31.823 -0.420 0.000 0.686 130 V HN 0.879 nan 8.190 nan 0.000 0.481 131 Y N 2.544 122.889 120.300 0.075 0.000 2.153 131 Y HA -0.140 4.411 4.550 0.002 0.000 0.289 131 Y C 3.119 178.955 175.900 -0.107 0.000 1.127 131 Y CA 1.738 59.776 58.100 -0.103 0.000 1.131 131 Y CB -0.575 37.736 38.460 -0.248 0.000 0.995 131 Y HN 0.435 nan 8.280 nan 0.000 0.505 132 S N -0.540 115.227 115.700 0.111 0.000 2.447 132 S HA -0.165 4.306 4.470 0.002 0.000 0.233 132 S C 1.462 176.256 174.600 0.323 0.000 1.006 132 S CA 1.172 59.446 58.200 0.124 0.000 0.957 132 S CB -0.353 63.062 63.200 0.359 0.000 0.773 132 S HN 0.359 nan 8.310 nan 0.000 0.507 133 D N 2.007 122.587 120.400 0.300 0.000 2.084 133 D HA -0.131 4.510 4.640 0.002 0.000 0.194 133 D C 2.190 178.709 176.300 0.366 0.000 0.990 133 D CA 1.435 55.628 54.000 0.322 0.000 0.826 133 D CB -0.258 40.709 40.800 0.277 0.000 0.971 133 D HN 0.546 nan 8.370 nan 0.000 0.453 134 R N -0.513 120.187 120.500 0.333 0.000 2.062 134 R HA -0.111 4.230 4.340 0.002 0.000 0.226 134 R C 2.212 178.532 176.300 0.033 0.000 1.125 134 R CA 0.952 57.196 56.100 0.239 0.000 0.966 134 R CB -0.270 29.926 30.300 -0.172 0.000 0.861 134 R HN 0.173 nan 8.270 nan 0.000 0.433 135 Y N 0.063 120.361 120.300 -0.003 0.000 2.475 135 Y HA 0.020 4.571 4.550 0.001 0.000 0.289 135 Y C 1.908 177.734 175.900 -0.122 0.000 1.121 135 Y CA 0.348 58.386 58.100 -0.104 0.000 1.257 135 Y CB 0.311 38.533 38.460 -0.397 0.000 1.026 135 Y HN 0.094 nan 8.280 nan 0.000 0.555 136 I N -2.284 118.303 120.570 0.028 0.000 2.962 136 I HA -0.065 4.106 4.170 0.002 0.000 0.246 136 I C 1.638 177.677 176.117 -0.129 0.000 1.091 136 I CA 0.911 62.152 61.300 -0.098 0.000 1.469 136 I CB -1.268 36.612 38.000 -0.198 0.000 1.324 136 I HN 0.041 nan 8.210 nan 0.000 0.461 137 F N 1.648 121.628 119.950 0.049 0.000 2.104 137 F HA 0.124 4.652 4.527 0.002 0.000 0.288 137 F C 2.741 178.541 175.800 -0.000 0.000 1.107 137 F CA 1.288 59.317 58.000 0.048 0.000 1.208 137 F CB -1.270 37.792 39.000 0.103 0.000 1.033 137 F HN -0.031 nan 8.300 nan 0.000 0.478 138 A N -0.343 122.599 122.820 0.203 0.000 1.859 138 A HA -0.277 4.044 4.320 0.002 0.000 0.217 138 A C 2.379 179.903 177.584 -0.101 0.000 1.198 138 A CA 2.481 54.508 52.037 -0.017 0.000 0.629 138 A CB -1.507 17.344 19.000 -0.248 0.000 0.830 138 A HN 0.355 nan 8.150 nan 0.000 0.446 139 S N 0.175 115.840 115.700 -0.057 0.000 2.369 139 S HA -0.301 4.170 4.470 0.002 0.000 0.225 139 S C 2.146 176.586 174.600 -0.267 0.000 1.043 139 S CA 2.051 60.086 58.200 -0.276 0.000 1.074 139 S CB -0.710 62.466 63.200 -0.040 0.000 0.962 139 S HN 0.774 nan 8.310 nan 0.000 0.433 140 N N 0.666 119.283 118.700 -0.139 0.000 2.205 140 N HA -0.095 4.646 4.740 0.002 0.000 0.186 140 N C 1.968 177.420 175.510 -0.096 0.000 1.015 140 N CA 1.332 54.306 53.050 -0.127 0.000 0.862 140 N CB -0.336 38.063 38.487 -0.147 0.000 0.986 140 N HN 0.503 nan 8.380 nan 0.000 0.429 141 L N -0.123 121.069 121.223 -0.052 0.000 2.093 141 L HA -0.162 4.179 4.340 0.002 0.000 0.208 141 L C 2.494 179.317 176.870 -0.078 0.000 1.085 141 L CA 0.994 55.832 54.840 -0.004 0.000 0.755 141 L CB -0.682 41.404 42.059 0.045 0.000 0.904 141 L HN 0.214 nan 8.230 nan 0.000 0.435 142 Y N 1.505 121.589 120.300 -0.360 0.000 2.145 142 Y HA -0.261 4.290 4.550 0.002 0.000 0.286 142 Y C 2.393 178.076 175.900 -0.361 0.000 1.145 142 Y CA 1.652 59.456 58.100 -0.493 0.000 1.148 142 Y CB -0.340 37.400 38.460 -1.199 0.000 0.981 142 Y HN 0.220 nan 8.280 nan 0.000 0.507 143 E N -0.669 119.203 120.200 -0.547 0.000 2.204 143 E HA -0.132 4.219 4.350 0.002 0.000 0.195 143 E C 1.805 178.216 176.600 -0.314 0.000 0.990 143 E CA 1.194 57.293 56.400 -0.502 0.000 0.821 143 E CB -0.222 29.310 29.700 -0.280 0.000 0.750 143 E HN 0.325 nan 8.360 nan 0.000 0.477 144 S N 0.459 116.038 115.700 -0.202 0.000 2.701 144 S HA 0.001 4.472 4.470 0.002 0.000 0.220 144 S C -0.012 174.522 174.600 -0.110 0.000 0.954 144 S CA 0.048 58.187 58.200 -0.102 0.000 0.936 144 S CB -0.078 63.118 63.200 -0.007 0.000 0.777 144 S HN 0.255 nan 8.310 nan 0.000 0.518 145 E N -1.059 119.026 120.200 -0.192 0.000 2.476 145 E HA -0.226 4.125 4.350 0.002 0.000 0.251 145 E C -0.113 176.448 176.600 -0.064 0.000 1.130 145 E CA 0.358 56.670 56.400 -0.147 0.000 0.736 145 E CB -2.080 27.552 29.700 -0.113 0.000 1.298 145 E HN 0.555 nan 8.360 nan 0.000 0.400 146 C N -0.014 119.264 119.300 -0.038 0.000 2.906 146 C HA 0.277 4.738 4.460 0.002 0.000 0.274 146 C C 0.664 175.683 174.990 0.047 0.000 1.257 146 C CA -0.043 58.980 59.018 0.008 0.000 1.695 146 C CB -0.281 27.473 27.740 0.023 0.000 1.958 146 C HN 0.318 nan 8.230 nan 0.000 0.619 147 M N 2.958 122.606 119.600 0.080 0.000 2.149 147 M HA 0.238 4.719 4.480 0.002 0.000 0.273 147 M C -0.772 175.646 176.300 0.197 0.000 0.972 147 M CA -0.058 55.336 55.300 0.157 0.000 0.984 147 M CB 1.303 34.048 32.600 0.242 0.000 1.699 147 M HN 0.343 nan 8.290 nan 0.000 0.462 148 N N 2.789 121.552 118.700 0.107 0.000 2.340 148 N HA 0.023 4.764 4.740 0.002 0.000 0.236 148 N C 0.445 176.062 175.510 0.179 0.000 1.296 148 N CA 0.225 53.339 53.050 0.107 0.000 0.896 148 N CB 0.911 39.413 38.487 0.025 0.000 1.127 148 N HN 0.516 nan 8.380 nan 0.000 0.442 149 E N 0.911 121.224 120.200 0.188 0.000 2.068 149 E HA -0.214 4.137 4.350 0.002 0.000 0.207 149 E C 1.728 178.393 176.600 0.108 0.000 1.032 149 E CA 2.282 58.799 56.400 0.196 0.000 0.839 149 E CB -1.231 28.552 29.700 0.138 0.000 0.758 149 E HN 0.780 nan 8.360 nan 0.000 0.457 150 T N 1.830 116.403 114.554 0.032 0.000 2.624 150 T HA -0.213 4.138 4.350 0.002 0.000 0.268 150 T C 1.812 176.458 174.700 -0.089 0.000 1.041 150 T CA 1.893 63.970 62.100 -0.038 0.000 1.159 150 T CB -0.322 68.499 68.868 -0.078 0.000 0.863 150 T HN 0.313 nan 8.240 nan 0.000 0.434 151 E N -0.161 119.961 120.200 -0.129 0.000 2.058 151 E HA -0.159 4.192 4.350 0.002 0.000 0.194 151 E C 2.018 178.693 176.600 0.124 0.000 0.997 151 E CA 1.096 57.337 56.400 -0.266 0.000 0.801 151 E CB -0.255 29.328 29.700 -0.194 0.000 0.746 151 E HN 0.670 nan 8.360 nan 0.000 0.450 152 W N 1.629 122.894 121.300 -0.058 0.000 2.402 152 W HA -0.161 4.500 4.660 0.002 0.000 0.286 152 W C 1.632 178.130 176.519 -0.034 0.000 1.221 152 W CA 1.461 58.739 57.345 -0.113 0.000 1.257 152 W CB 0.128 29.214 29.460 -0.623 0.000 1.120 152 W HN 0.054 nan 8.180 nan 0.000 0.551 153 T N 1.549 116.069 114.554 -0.056 0.000 2.770 153 T HA -0.166 4.185 4.350 0.002 0.000 0.263 153 T C 1.812 176.466 174.700 -0.076 0.000 1.039 153 T CA 1.738 63.747 62.100 -0.151 0.000 1.142 153 T CB -0.459 68.372 68.868 -0.062 0.000 0.868 153 T HN 0.109 nan 8.240 nan 0.000 0.435 154 I N 0.072 120.650 120.570 0.013 0.000 2.179 154 I HA -0.185 3.986 4.170 0.002 0.000 0.242 154 I C 2.321 178.587 176.117 0.249 0.000 1.088 154 I CA 1.547 62.907 61.300 0.100 0.000 1.357 154 I CB -0.447 37.586 38.000 0.055 0.000 1.051 154 I HN 0.211 nan 8.210 nan 0.000 0.409 155 Y N 2.013 122.468 120.300 0.258 0.000 2.114 155 Y HA -0.342 4.209 4.550 0.002 0.000 0.282 155 Y C 2.715 178.712 175.900 0.162 0.000 1.165 155 Y CA 1.887 60.180 58.100 0.321 0.000 1.148 155 Y CB -0.327 38.337 38.460 0.339 0.000 0.972 155 Y HN 0.203 nan 8.280 nan 0.000 0.504 156 Q N -0.553 119.153 119.800 -0.157 0.000 2.020 156 Q HA -0.230 4.111 4.340 0.002 0.000 0.202 156 Q C 1.967 177.910 176.000 -0.094 0.000 0.982 156 Q CA 1.687 57.305 55.803 -0.308 0.000 0.838 156 Q CB -0.475 27.919 28.738 -0.572 0.000 0.899 156 Q HN 0.496 nan 8.270 nan 0.000 0.423 157 D N 0.103 120.481 120.400 -0.036 0.000 2.133 157 D HA -0.212 4.429 4.640 0.002 0.000 0.195 157 D C 1.487 177.875 176.300 0.146 0.000 0.997 157 D CA 1.398 55.424 54.000 0.043 0.000 0.840 157 D CB -0.206 40.617 40.800 0.037 0.000 0.947 157 D HN 0.353 nan 8.370 nan 0.000 0.452 158 W N 0.556 121.854 121.300 -0.004 0.000 2.378 158 W HA -0.162 4.498 4.660 0.001 0.000 0.313 158 W C 2.497 179.054 176.519 0.064 0.000 1.197 158 W CA 1.953 59.330 57.345 0.053 0.000 1.304 158 W CB -0.948 28.512 29.460 -0.000 0.000 1.148 158 W HN 0.099 nan 8.180 nan 0.000 0.494 159 H N 0.474 119.412 119.070 -0.220 0.000 2.353 159 H HA -0.189 4.369 4.556 0.002 0.000 0.298 159 H C 1.615 176.807 175.328 -0.227 0.000 1.103 159 H CA 2.391 58.162 56.048 -0.462 0.000 1.293 159 H CB -0.554 28.985 29.762 -0.372 0.000 1.372 159 H HN 0.155 nan 8.280 nan 0.000 0.501 160 D N -0.266 120.210 120.400 0.126 0.000 2.078 160 D HA -0.169 4.472 4.640 0.002 0.000 0.193 160 D C 2.100 178.419 176.300 0.032 0.000 0.990 160 D CA 1.065 55.137 54.000 0.121 0.000 0.827 160 D CB -0.882 39.951 40.800 0.055 0.000 0.975 160 D HN 0.451 nan 8.370 nan 0.000 0.451 161 W N 1.271 122.492 121.300 -0.131 0.000 2.325 161 W HA -0.199 4.462 4.660 0.001 0.000 0.299 161 W C 2.186 178.600 176.519 -0.174 0.000 1.215 161 W CA 1.324 58.590 57.345 -0.130 0.000 1.244 161 W CB -0.194 29.207 29.460 -0.098 0.000 1.140 161 W HN -0.127 nan 8.180 nan 0.000 0.523 162 M N 0.298 119.699 119.600 -0.332 0.000 2.080 162 M HA -0.209 4.272 4.480 0.002 0.000 0.260 162 M C 1.084 177.203 176.300 -0.302 0.000 1.068 162 M CA 1.795 56.795 55.300 -0.500 0.000 1.109 162 M CB -1.810 30.223 32.600 -0.944 0.000 1.342 162 M HN 0.011 nan 8.290 nan 0.000 0.405 163 N N 0.260 118.824 118.700 -0.226 0.000 2.421 163 N HA -0.025 4.716 4.740 0.002 0.000 0.201 163 N C 0.438 175.939 175.510 -0.016 0.000 1.198 163 N CA 0.170 53.206 53.050 -0.023 0.000 0.838 163 N CB -0.115 38.514 38.487 0.237 0.000 1.011 163 N HN 0.275 nan 8.380 nan 0.000 0.463 164 N N -0.782 117.796 118.700 -0.203 0.000 2.227 164 N HA 0.098 4.839 4.740 0.002 0.000 0.196 164 N C 0.956 176.227 175.510 -0.399 0.000 1.142 164 N CA 0.214 53.120 53.050 -0.240 0.000 0.887 164 N CB 0.560 38.909 38.487 -0.230 0.000 1.022 164 N HN 0.083 nan 8.380 nan 0.000 0.500 165 Q N -1.117 118.330 119.800 -0.588 0.000 2.402 165 Q HA 0.293 4.634 4.340 0.002 0.000 0.231 165 Q C -0.055 175.363 176.000 -0.970 0.000 0.888 165 Q CA 0.622 55.886 55.803 -0.899 0.000 0.938 165 Q CB 0.530 28.440 28.738 -1.380 0.000 1.086 165 Q HN 0.335 nan 8.270 nan 0.000 0.543 166 F N -1.019 118.765 119.950 -0.278 0.000 2.775 166 F HA 0.377 4.904 4.527 0.001 0.000 0.313 166 F C 1.584 177.309 175.800 -0.125 0.000 1.121 166 F CA -0.293 57.597 58.000 -0.183 0.000 1.206 166 F CB 0.077 38.963 39.000 -0.191 0.000 1.052 166 F HN -0.036 nan 8.300 nan 0.000 0.524 167 G N 0.431 109.243 108.800 0.020 0.000 2.604 167 G HA2 -0.230 3.730 3.960 0.002 0.000 0.216 167 G HA3 -0.230 3.730 3.960 0.002 0.000 0.216 167 G C 1.514 176.441 174.900 0.045 0.000 1.265 167 G CA 0.936 46.077 45.100 0.069 0.000 0.804 167 G HN 0.179 nan 8.290 nan 0.000 0.579 168 Q N 0.497 120.291 119.800 -0.011 0.000 2.135 168 Q HA -0.293 4.048 4.340 0.002 0.000 0.218 168 Q C 2.819 178.812 176.000 -0.012 0.000 1.058 168 Q CA 2.350 58.132 55.803 -0.035 0.000 0.926 168 Q CB -1.392 27.316 28.738 -0.051 0.000 1.065 168 Q HN 0.471 nan 8.270 nan 0.000 0.433 169 S N 0.953 116.664 115.700 0.019 0.000 2.365 169 S HA -0.132 4.339 4.470 0.002 0.000 0.225 169 S C 1.981 176.630 174.600 0.082 0.000 1.039 169 S CA 1.393 59.620 58.200 0.046 0.000 1.033 169 S CB -0.252 62.990 63.200 0.070 0.000 0.887 169 S HN 0.343 nan 8.310 nan 0.000 0.447 170 L N 1.146 122.435 121.223 0.110 0.000 2.611 170 L HA 0.196 4.537 4.340 0.002 0.000 0.229 170 L C 0.327 177.330 176.870 0.222 0.000 1.137 170 L CA -0.024 54.932 54.840 0.193 0.000 0.901 170 L CB -0.378 41.774 42.059 0.155 0.000 1.098 170 L HN 0.233 nan 8.230 nan 0.000 0.456 171 E N 1.807 122.076 120.200 0.114 0.000 2.452 171 E HA 0.108 4.459 4.350 0.002 0.000 0.261 171 E C -0.260 176.426 176.600 0.144 0.000 0.987 171 E CA -0.001 56.444 56.400 0.075 0.000 0.926 171 E CB 0.894 30.373 29.700 -0.368 0.000 0.934 171 E HN 0.264 nan 8.360 nan 0.000 0.452 172 L N 2.681 124.123 121.223 0.364 0.000 2.436 172 L HA 0.071 4.412 4.340 0.002 0.000 0.265 172 L C 0.935 177.891 176.870 0.143 0.000 1.168 172 L CA -0.050 54.923 54.840 0.222 0.000 0.815 172 L CB 0.402 42.628 42.059 0.279 0.000 1.109 172 L HN 0.568 nan 8.230 nan 0.000 0.462 173 D N 0.602 121.011 120.400 0.015 0.000 2.441 173 D HA 0.259 4.900 4.640 0.002 0.000 0.210 173 D C 0.469 176.760 176.300 -0.014 0.000 1.102 173 D CA 0.328 54.316 54.000 -0.021 0.000 0.840 173 D CB 1.626 42.368 40.800 -0.097 0.000 0.990 173 D HN 0.710 nan 8.370 nan 0.000 0.505 174 G N 0.341 109.162 108.800 0.035 0.000 2.489 174 G HA2 0.517 4.478 3.960 0.002 0.000 0.291 174 G HA3 0.517 4.478 3.960 0.002 0.000 0.291 174 G C -1.796 173.180 174.900 0.128 0.000 1.487 174 G CA -0.688 44.507 45.100 0.158 0.000 0.795 174 G HN -0.009 nan 8.290 nan 0.000 0.513 175 I N 0.329 120.976 120.570 0.129 0.000 2.619 175 I HA 0.469 4.640 4.170 0.002 0.000 0.292 175 I C -0.781 175.246 176.117 -0.150 0.000 1.100 175 I CA -0.789 60.501 61.300 -0.017 0.000 1.043 175 I CB 2.574 40.502 38.000 -0.121 0.000 1.239 175 I HN 0.275 nan 8.210 nan 0.000 0.420 176 I N 5.680 126.187 120.570 -0.106 0.000 2.382 176 I HA 0.204 4.375 4.170 0.002 0.000 0.285 176 I C -1.188 174.897 176.117 -0.055 0.000 1.007 176 I CA -0.779 60.408 61.300 -0.188 0.000 1.142 176 I CB 1.389 39.313 38.000 -0.126 0.000 1.289 176 I HN 0.449 nan 8.210 nan 0.000 0.453 177 Y N 7.986 128.143 120.300 -0.238 0.000 2.477 177 Y HA 0.402 4.953 4.550 0.002 0.000 0.349 177 Y C -0.587 175.191 175.900 -0.203 0.000 0.977 177 Y CA -1.034 56.963 58.100 -0.172 0.000 1.214 177 Y CB 0.554 38.904 38.460 -0.184 0.000 1.124 177 Y HN 0.381 nan 8.280 nan 0.000 0.521 178 L N 7.374 128.430 121.223 -0.279 0.000 2.334 178 L HA 0.254 4.595 4.340 0.002 0.000 0.286 178 L C 0.289 176.790 176.870 -0.615 0.000 1.108 178 L CA -0.082 54.469 54.840 -0.482 0.000 0.875 178 L CB 0.343 42.175 42.059 -0.379 0.000 1.246 178 L HN 0.594 nan 8.230 nan 0.000 0.439 179 Q N 3.155 122.443 119.800 -0.852 0.000 2.293 179 Q HA 0.667 5.008 4.340 0.002 0.000 0.251 179 Q C -0.842 174.979 176.000 -0.299 0.000 0.930 179 Q CA -0.374 54.965 55.803 -0.773 0.000 0.893 179 Q CB 1.521 29.809 28.738 -0.749 0.000 1.215 179 Q HN 0.723 nan 8.270 nan 0.000 0.425 180 A N 2.167 124.921 122.820 -0.111 0.000 2.565 180 A HA 0.356 4.677 4.320 0.002 0.000 0.298 180 A C -0.480 177.074 177.584 -0.050 0.000 1.062 180 A CA -0.416 51.591 52.037 -0.049 0.000 0.723 180 A CB 0.853 19.833 19.000 -0.033 0.000 1.282 180 A HN 0.826 nan 8.150 nan 0.000 0.400 181 T N 1.373 115.864 114.554 -0.105 0.000 2.946 181 T HA 0.279 4.630 4.350 0.002 0.000 0.312 181 T C -0.961 173.603 174.700 -0.226 0.000 1.066 181 T CA 0.130 62.088 62.100 -0.237 0.000 1.138 181 T CB 0.415 69.202 68.868 -0.134 0.000 1.014 181 T HN 0.436 nan 8.240 nan 0.000 0.544 182 P HA -0.070 nan 4.420 nan 0.000 0.222 182 P C 0.949 178.196 177.300 -0.087 0.000 1.147 182 P CA 0.939 63.925 63.100 -0.191 0.000 0.790 182 P CB 0.232 31.788 31.700 -0.240 0.000 0.780 183 E N -0.134 120.014 120.200 -0.087 0.000 2.028 183 E HA -0.100 4.251 4.350 0.002 0.000 0.191 183 E C 2.240 178.853 176.600 0.022 0.000 0.988 183 E CA 1.726 58.107 56.400 -0.031 0.000 0.799 183 E CB -1.421 28.254 29.700 -0.042 0.000 0.755 183 E HN 0.170 nan 8.360 nan 0.000 0.447 184 T N 0.152 114.716 114.554 0.016 0.000 2.665 184 T HA -0.218 4.132 4.350 0.002 0.000 0.268 184 T C 2.052 176.822 174.700 0.117 0.000 1.035 184 T CA 1.426 63.575 62.100 0.081 0.000 1.151 184 T CB -0.632 68.270 68.868 0.057 0.000 0.862 184 T HN 0.269 nan 8.240 nan 0.000 0.438 185 C N 0.918 120.256 119.300 0.063 0.000 2.432 185 C HA 0.005 4.466 4.460 0.002 0.000 0.277 185 C C 2.622 177.664 174.990 0.086 0.000 1.249 185 C CA 0.242 59.303 59.018 0.072 0.000 1.725 185 C CB -1.389 26.381 27.740 0.049 0.000 2.028 185 C HN 0.474 nan 8.230 nan 0.000 0.477 186 L N 0.722 121.990 121.223 0.076 0.000 2.079 186 L HA -0.162 4.179 4.340 0.002 0.000 0.210 186 L C 2.461 179.406 176.870 0.126 0.000 1.081 186 L CA 2.342 57.231 54.840 0.081 0.000 0.752 186 L CB -1.154 40.935 42.059 0.051 0.000 0.896 186 L HN 0.516 nan 8.230 nan 0.000 0.433 187 H N -0.220 118.881 119.070 0.051 0.000 2.299 187 H HA -0.076 4.481 4.556 0.002 0.000 0.302 187 H C 2.360 177.764 175.328 0.126 0.000 1.078 187 H CA 2.084 58.183 56.048 0.085 0.000 1.323 187 H CB -0.050 29.746 29.762 0.056 0.000 1.381 187 H HN 0.254 nan 8.280 nan 0.000 0.498 188 R N -0.176 120.297 120.500 -0.044 0.000 2.152 188 R HA -0.057 4.284 4.340 0.002 0.000 0.232 188 R C 2.459 178.732 176.300 -0.045 0.000 1.117 188 R CA 1.300 57.338 56.100 -0.105 0.000 0.981 188 R CB -0.188 30.118 30.300 0.011 0.000 0.870 188 R HN 0.424 nan 8.270 nan 0.000 0.451 189 I N -0.403 120.184 120.570 0.028 0.000 2.361 189 I HA -0.296 3.875 4.170 0.002 0.000 0.251 189 I C 2.080 178.228 176.117 0.052 0.000 1.133 189 I CA 1.124 62.455 61.300 0.052 0.000 1.413 189 I CB -0.166 37.880 38.000 0.077 0.000 1.073 189 I HN 0.186 nan 8.210 nan 0.000 0.424 190 Y N 1.431 121.678 120.300 -0.087 0.000 2.243 190 Y HA -0.101 4.450 4.550 0.002 0.000 0.293 190 Y C 2.236 178.064 175.900 -0.120 0.000 1.124 190 Y CA 1.308 59.355 58.100 -0.089 0.000 1.159 190 Y CB -0.197 38.220 38.460 -0.073 0.000 1.008 190 Y HN -0.017 nan 8.280 nan 0.000 0.527 191 L N 0.132 121.195 121.223 -0.267 0.000 2.046 191 L HA -0.218 4.123 4.340 0.002 0.000 0.208 191 L C 2.740 179.471 176.870 -0.231 0.000 1.077 191 L CA 1.816 56.465 54.840 -0.319 0.000 0.747 191 L CB -0.666 41.225 42.059 -0.279 0.000 0.896 191 L HN 0.187 nan 8.230 nan 0.000 0.432 192 R N 0.496 120.909 120.500 -0.146 0.000 2.075 192 R HA -0.154 4.187 4.340 0.002 0.000 0.230 192 R C 1.470 177.707 176.300 -0.104 0.000 1.140 192 R CA 1.888 57.935 56.100 -0.089 0.000 0.928 192 R CB -0.281 30.001 30.300 -0.030 0.000 0.834 192 R HN 0.410 nan 8.270 nan 0.000 0.429 193 G N 0.209 108.950 108.800 -0.098 0.000 2.163 193 G HA2 -0.232 3.729 3.960 0.002 0.000 0.213 193 G HA3 -0.232 3.729 3.960 0.002 0.000 0.213 193 G C -0.439 174.440 174.900 -0.036 0.000 0.991 193 G CA 0.081 45.123 45.100 -0.096 0.000 0.653 193 G HN 0.381 nan 8.290 nan 0.000 0.518 194 R N 0.490 120.988 120.500 -0.003 0.000 2.473 194 R HA 0.161 4.502 4.340 0.002 0.000 0.315 194 R C 1.177 177.487 176.300 0.018 0.000 0.972 194 R CA 0.260 56.375 56.100 0.024 0.000 1.047 194 R CB 0.077 30.415 30.300 0.063 0.000 0.932 194 R HN 0.293 nan 8.270 nan 0.000 0.411 195 N N 2.324 121.033 118.700 0.015 0.000 2.430 195 N HA -0.170 4.571 4.740 0.002 0.000 0.186 195 N C 0.686 176.199 175.510 0.006 0.000 1.032 195 N CA 1.111 54.166 53.050 0.009 0.000 0.893 195 N CB 0.163 38.656 38.487 0.011 0.000 0.957 195 N HN 0.533 nan 8.380 nan 0.000 0.442 196 E N 0.571 120.794 120.200 0.038 0.000 2.072 196 E HA -0.138 4.213 4.350 0.002 0.000 0.190 196 E C 1.044 177.587 176.600 -0.096 0.000 0.982 196 E CA 0.990 57.431 56.400 0.070 0.000 0.803 196 E CB -0.179 29.643 29.700 0.204 0.000 0.755 196 E HN 0.639 nan 8.360 nan 0.000 0.453 197 E N 0.732 120.859 120.200 -0.122 0.000 2.368 197 E HA 0.008 4.359 4.350 0.002 0.000 0.188 197 E C 0.773 177.244 176.600 -0.214 0.000 1.061 197 E CA -0.068 56.129 56.400 -0.340 0.000 0.933 197 E CB 0.178 29.820 29.700 -0.098 0.000 1.091 197 E HN 0.071 nan 8.360 nan 0.000 0.458 198 Q N 0.277 119.993 119.800 -0.140 0.000 2.432 198 Q HA 0.052 4.393 4.340 0.002 0.000 0.205 198 Q C 1.698 177.645 176.000 -0.089 0.000 0.945 198 Q CA 1.000 56.767 55.803 -0.060 0.000 0.924 198 Q CB 0.639 29.373 28.738 -0.006 0.000 1.016 198 Q HN 0.528 nan 8.270 nan 0.000 0.503 199 G N -0.086 108.611 108.800 -0.172 0.000 2.986 199 G HA2 0.131 4.092 3.960 0.002 0.000 0.213 199 G HA3 0.131 4.092 3.960 0.002 0.000 0.213 199 G C 0.668 175.462 174.900 -0.177 0.000 1.156 199 G CA -0.365 44.644 45.100 -0.153 0.000 0.763 199 G HN 0.187 nan 8.290 nan 0.000 0.547 200 I N 3.286 123.713 120.570 -0.238 0.000 2.742 200 I HA 0.075 4.246 4.170 0.002 0.000 0.287 200 I C -1.526 174.558 176.117 -0.055 0.000 1.186 200 I CA -1.015 60.174 61.300 -0.184 0.000 1.417 200 I CB 0.683 38.610 38.000 -0.121 0.000 1.377 200 I HN 0.074 nan 8.210 nan 0.000 0.556 201 P HA 0.102 nan 4.420 nan 0.000 0.281 201 P C 0.435 177.768 177.300 0.056 0.000 1.264 201 P CA -0.648 62.459 63.100 0.012 0.000 0.824 201 P CB 1.719 33.425 31.700 0.009 0.000 1.092 202 L N 1.498 122.737 121.223 0.027 0.000 2.046 202 L HA -0.189 4.152 4.340 0.002 0.000 0.208 202 L C 2.114 178.994 176.870 0.016 0.000 1.077 202 L CA 2.072 56.921 54.840 0.015 0.000 0.747 202 L CB -1.315 40.739 42.059 -0.009 0.000 0.896 202 L HN 0.263 nan 8.230 nan 0.000 0.432 203 E N -1.094 119.125 120.200 0.030 0.000 2.108 203 E HA -0.328 4.022 4.350 0.002 0.000 0.203 203 E C 1.995 178.624 176.600 0.050 0.000 1.022 203 E CA 2.204 58.623 56.400 0.031 0.000 0.823 203 E CB -0.787 28.944 29.700 0.051 0.000 0.744 203 E HN 0.624 nan 8.360 nan 0.000 0.456 204 Y N 0.677 120.958 120.300 -0.031 0.000 2.070 204 Y HA -0.189 4.362 4.550 0.001 0.000 0.280 204 Y C 2.072 177.950 175.900 -0.036 0.000 1.148 204 Y CA 1.656 59.744 58.100 -0.019 0.000 1.125 204 Y CB -0.512 37.955 38.460 0.013 0.000 0.975 204 Y HN -0.005 nan 8.280 nan 0.000 0.492 205 L N 0.194 121.438 121.223 0.036 0.000 2.129 205 L HA -0.273 4.067 4.340 0.002 0.000 0.212 205 L C 2.555 179.328 176.870 -0.162 0.000 1.087 205 L CA 1.905 56.706 54.840 -0.066 0.000 0.757 205 L CB -0.544 41.521 42.059 0.011 0.000 0.896 205 L HN 0.408 nan 8.230 nan 0.000 0.434 206 E N 0.436 120.522 120.200 -0.190 0.000 2.028 206 E HA -0.232 4.119 4.350 0.002 0.000 0.191 206 E C 2.159 178.458 176.600 -0.502 0.000 0.988 206 E CA 1.126 57.311 56.400 -0.359 0.000 0.799 206 E CB 0.115 29.633 29.700 -0.304 0.000 0.755 206 E HN 0.381 nan 8.360 nan 0.000 0.447 207 K N 0.302 120.507 120.400 -0.325 0.000 2.044 207 K HA -0.187 4.134 4.320 0.002 0.000 0.210 207 K C 2.329 178.803 176.600 -0.210 0.000 1.049 207 K CA 1.519 57.673 56.287 -0.221 0.000 0.927 207 K CB -0.272 32.136 32.500 -0.152 0.000 0.713 207 K HN 0.242 nan 8.250 nan 0.000 0.443 208 L N -0.176 120.864 121.223 -0.304 0.000 2.093 208 L HA -0.184 4.157 4.340 0.002 0.000 0.208 208 L C 2.604 179.459 176.870 -0.024 0.000 1.085 208 L CA 1.164 55.851 54.840 -0.254 0.000 0.755 208 L CB -0.561 41.240 42.059 -0.429 0.000 0.904 208 L HN 0.276 nan 8.230 nan 0.000 0.435 209 H N -0.256 118.702 119.070 -0.187 0.000 2.267 209 H HA -0.236 4.321 4.556 0.002 0.000 0.297 209 H C 2.184 177.585 175.328 0.122 0.000 1.080 209 H CA 2.120 58.111 56.048 -0.095 0.000 1.278 209 H CB -0.438 29.199 29.762 -0.208 0.000 1.365 209 H HN 0.284 nan 8.280 nan 0.000 0.489 210 Y N 0.461 120.781 120.300 0.033 0.000 2.151 210 Y HA -0.246 4.305 4.550 0.002 0.000 0.284 210 Y C 2.546 178.451 175.900 0.008 0.000 1.166 210 Y CA 0.584 58.690 58.100 0.009 0.000 1.163 210 Y CB -0.050 38.451 38.460 0.067 0.000 0.974 210 Y HN 0.153 nan 8.280 nan 0.000 0.511 211 K N -0.132 120.372 120.400 0.173 0.000 2.152 211 K HA -0.195 4.126 4.320 0.002 0.000 0.206 211 K C 1.530 178.183 176.600 0.088 0.000 1.048 211 K CA 1.579 57.926 56.287 0.100 0.000 0.933 211 K CB -0.422 32.082 32.500 0.007 0.000 0.721 211 K HN 0.495 nan 8.250 nan 0.000 0.447 212 H N 0.616 119.667 119.070 -0.032 0.000 2.317 212 H HA 0.014 4.571 4.556 0.002 0.000 0.304 212 H C 2.067 177.237 175.328 -0.265 0.000 1.067 212 H CA 1.065 57.045 56.048 -0.115 0.000 1.352 212 H CB 0.091 29.777 29.762 -0.126 0.000 1.398 212 H HN 0.129 nan 8.280 nan 0.000 0.510 213 E N 0.144 120.293 120.200 -0.084 0.000 2.070 213 E HA -0.223 4.128 4.350 0.002 0.000 0.197 213 E C 2.391 178.932 176.600 -0.097 0.000 1.004 213 E CA 1.379 57.691 56.400 -0.146 0.000 0.805 213 E CB -0.507 29.177 29.700 -0.027 0.000 0.744 213 E HN 0.296 nan 8.360 nan 0.000 0.451 214 S N -0.303 115.460 115.700 0.104 0.000 2.382 214 S HA -0.164 4.307 4.470 0.002 0.000 0.228 214 S C 1.575 176.266 174.600 0.151 0.000 1.027 214 S CA 1.436 59.743 58.200 0.179 0.000 0.991 214 S CB -0.199 63.099 63.200 0.163 0.000 0.823 214 S HN 0.455 nan 8.310 nan 0.000 0.469 215 W N 1.305 122.531 121.300 -0.122 0.000 2.539 215 W HA 0.294 4.955 4.660 0.002 0.000 0.299 215 W C 1.593 177.981 176.519 -0.218 0.000 1.165 215 W CA 0.774 58.021 57.345 -0.163 0.000 1.400 215 W CB -0.545 28.799 29.460 -0.193 0.000 1.123 215 W HN 0.258 nan 8.180 nan 0.000 0.533 216 L N 0.162 121.046 121.223 -0.564 0.000 2.416 216 L HA 0.040 4.380 4.340 0.002 0.000 0.216 216 L C 1.964 178.551 176.870 -0.471 0.000 1.098 216 L CA 0.050 54.417 54.840 -0.789 0.000 0.840 216 L CB -0.497 40.930 42.059 -1.054 0.000 0.981 216 L HN 0.057 nan 8.230 nan 0.000 0.462 217 L N -1.111 119.874 121.223 -0.396 0.000 2.276 217 L HA 0.077 4.418 4.340 0.002 0.000 0.194 217 L C 2.480 179.179 176.870 -0.285 0.000 1.099 217 L CA 1.404 56.043 54.840 -0.335 0.000 0.800 217 L CB -0.444 41.347 42.059 -0.446 0.000 0.994 217 L HN 0.124 nan 8.230 nan 0.000 0.475 218 H N 0.882 119.928 119.070 -0.040 0.000 2.548 218 H HA 0.189 4.746 4.556 0.002 0.000 0.268 218 H C 0.289 175.603 175.328 -0.025 0.000 0.975 218 H CA 0.431 56.466 56.048 -0.021 0.000 1.195 218 H CB -0.071 29.686 29.762 -0.007 0.000 1.397 218 H HN 0.282 nan 8.280 nan 0.000 0.572 219 R N 0.302 120.817 120.500 0.026 0.000 3.610 219 R HA -0.171 4.170 4.340 0.002 0.000 0.274 219 R C 0.926 177.269 176.300 0.072 0.000 1.123 219 R CA 1.008 57.115 56.100 0.013 0.000 0.747 219 R CB -2.650 27.631 30.300 -0.033 0.000 1.149 219 R HN 0.523 nan 8.270 nan 0.000 0.471 220 T N -2.547 112.073 114.554 0.110 0.000 3.065 220 T HA 0.145 4.495 4.350 0.002 0.000 0.252 220 T C 0.881 175.641 174.700 0.101 0.000 1.099 220 T CA -0.069 62.087 62.100 0.092 0.000 1.063 220 T CB 0.375 69.292 68.868 0.082 0.000 0.948 220 T HN 0.351 nan 8.240 nan 0.000 0.506 221 L N 1.977 123.284 121.223 0.139 0.000 2.283 221 L HA 0.517 4.858 4.340 0.002 0.000 0.287 221 L C -0.677 176.263 176.870 0.118 0.000 1.073 221 L CA -0.835 54.090 54.840 0.141 0.000 0.822 221 L CB 0.483 42.645 42.059 0.171 0.000 1.186 221 L HN -0.101 nan 8.230 nan 0.000 0.436 222 K N 3.184 123.640 120.400 0.094 0.000 2.249 222 K HA 0.354 4.675 4.320 0.002 0.000 0.280 222 K C 0.296 176.926 176.600 0.049 0.000 1.033 222 K CA -0.167 56.160 56.287 0.067 0.000 0.946 222 K CB 1.409 33.956 32.500 0.078 0.000 1.005 222 K HN 0.728 nan 8.250 nan 0.000 0.469 223 T N -1.767 112.746 114.554 -0.069 0.000 2.864 223 T HA 0.309 4.660 4.350 0.002 0.000 0.276 223 T C 0.374 175.136 174.700 0.104 0.000 1.006 223 T CA -0.698 61.272 62.100 -0.218 0.000 0.970 223 T CB 0.685 69.187 68.868 -0.610 0.000 1.420 223 T HN 0.442 nan 8.240 nan 0.000 0.601 224 N N -0.492 118.377 118.700 0.281 0.000 2.416 224 N HA 0.202 4.943 4.740 0.002 0.000 0.267 224 N C -1.489 173.897 175.510 -0.206 0.000 1.294 224 N CA -0.331 52.769 53.050 0.084 0.000 0.891 224 N CB 0.144 38.675 38.487 0.073 0.000 1.238 224 N HN 0.515 nan 8.380 nan 0.000 0.508 225 F N 0.760 120.688 119.950 -0.036 0.000 2.622 225 F HA 0.352 4.880 4.527 0.001 0.000 0.338 225 F C 1.078 176.821 175.800 -0.095 0.000 1.334 225 F CA -1.111 56.879 58.000 -0.016 0.000 1.179 225 F CB 0.773 39.732 39.000 -0.069 0.000 1.471 225 F HN -0.154 nan 8.300 nan 0.000 0.576 226 D N 0.614 121.060 120.400 0.076 0.000 2.565 226 D HA -0.363 4.278 4.640 0.002 0.000 0.189 226 D C 2.064 178.398 176.300 0.056 0.000 1.052 226 D CA 2.545 56.578 54.000 0.054 0.000 0.889 226 D CB -0.442 40.395 40.800 0.063 0.000 0.911 226 D HN 0.682 nan 8.370 nan 0.000 0.464 227 Y N 0.614 120.939 120.300 0.041 0.000 2.403 227 Y HA -0.031 4.519 4.550 0.002 0.000 0.291 227 Y C 2.163 178.058 175.900 -0.009 0.000 1.143 227 Y CA 0.572 58.684 58.100 0.020 0.000 1.257 227 Y CB -0.731 37.751 38.460 0.036 0.000 0.984 227 Y HN -0.035 nan 8.280 nan 0.000 0.550 228 L N 0.356 121.148 121.223 -0.719 0.000 2.353 228 L HA -0.174 4.167 4.340 0.002 0.000 0.220 228 L C 2.485 179.200 176.870 -0.259 0.000 1.133 228 L CA 1.351 55.805 54.840 -0.644 0.000 0.798 228 L CB -0.434 41.263 42.059 -0.602 0.000 0.922 228 L HN 0.309 nan 8.230 nan 0.000 0.445 229 Q N 0.358 120.071 119.800 -0.146 0.000 2.167 229 Q HA -0.145 4.196 4.340 0.002 0.000 0.202 229 Q C 1.161 177.131 176.000 -0.051 0.000 0.970 229 Q CA 1.240 57.000 55.803 -0.072 0.000 0.855 229 Q CB 0.219 28.938 28.738 -0.031 0.000 0.911 229 Q HN 0.217 nan 8.270 nan 0.000 0.438 230 E N -0.102 120.083 120.200 -0.026 0.000 2.405 230 E HA 0.173 4.524 4.350 0.002 0.000 0.214 230 E C -1.049 175.557 176.600 0.011 0.000 1.101 230 E CA -0.124 56.278 56.400 0.003 0.000 1.254 230 E CB 0.437 30.157 29.700 0.033 0.000 1.240 230 E HN 0.022 nan 8.360 nan 0.000 0.439 231 V N 2.093 121.991 119.914 -0.027 0.000 2.435 231 V HA 0.294 4.415 4.120 0.002 0.000 0.290 231 V C -2.170 173.923 176.094 -0.002 0.000 1.030 231 V CA -2.144 60.151 62.300 -0.008 0.000 0.881 231 V CB 1.652 33.444 31.823 -0.051 0.000 0.983 231 V HN 0.053 nan 8.190 nan 0.000 0.445 232 P HA 0.310 nan 4.420 nan 0.000 0.268 232 P C -0.727 176.720 177.300 0.245 0.000 1.204 232 P CA 0.208 63.395 63.100 0.145 0.000 0.768 232 P CB 0.395 32.126 31.700 0.053 0.000 0.842 233 I N 3.473 124.147 120.570 0.173 0.000 2.517 233 I HA 0.170 4.341 4.170 0.002 0.000 0.280 233 I C -0.621 175.408 176.117 -0.146 0.000 1.061 233 I CA -1.012 60.264 61.300 -0.040 0.000 1.091 233 I CB 1.501 39.405 38.000 -0.159 0.000 1.205 233 I HN 0.156 nan 8.210 nan 0.000 0.459 234 L N 6.866 127.770 121.223 -0.532 0.000 2.305 234 L HA 0.516 4.857 4.340 0.002 0.000 0.281 234 L C -0.209 176.470 176.870 -0.319 0.000 1.085 234 L CA 0.754 55.268 54.840 -0.544 0.000 0.813 234 L CB 1.253 42.629 42.059 -1.139 0.000 1.157 234 L HN 0.454 nan 8.230 nan 0.000 0.436 235 T N 6.917 121.355 114.554 -0.192 0.000 2.791 235 T HA 0.560 4.911 4.350 0.002 0.000 0.288 235 T C -0.275 174.292 174.700 -0.221 0.000 0.999 235 T CA -0.319 61.684 62.100 -0.163 0.000 0.952 235 T CB 0.580 69.413 68.868 -0.058 0.000 0.938 235 T HN 0.470 nan 8.240 nan 0.000 0.444 236 L N 2.722 123.753 121.223 -0.320 0.000 2.322 236 L HA 0.472 4.813 4.340 0.002 0.000 0.281 236 L C 0.073 176.736 176.870 -0.344 0.000 1.014 236 L CA -1.075 53.574 54.840 -0.317 0.000 0.815 236 L CB 1.533 43.346 42.059 -0.409 0.000 1.247 236 L HN 0.518 nan 8.230 nan 0.000 0.421 237 D N 2.713 122.971 120.400 -0.237 0.000 2.453 237 D HA 0.095 4.736 4.640 0.002 0.000 0.223 237 D C 0.669 176.860 176.300 -0.182 0.000 1.183 237 D CA -0.232 53.650 54.000 -0.196 0.000 0.933 237 D CB 1.293 42.027 40.800 -0.110 0.000 1.038 237 D HN 0.333 nan 8.370 nan 0.000 0.513 238 V N 1.663 121.430 119.914 -0.245 0.000 3.490 238 V HA 0.156 4.276 4.120 0.002 0.000 0.315 238 V C 1.331 177.449 176.094 0.040 0.000 1.284 238 V CA -0.228 61.959 62.300 -0.189 0.000 1.233 238 V CB -0.377 31.183 31.823 -0.438 0.000 1.101 238 V HN 0.306 nan 8.190 nan 0.000 0.425 239 N N 1.037 119.740 118.700 0.006 0.000 2.309 239 N HA -0.105 4.636 4.740 0.002 0.000 0.182 239 N C 1.561 177.122 175.510 0.084 0.000 1.018 239 N CA 1.036 54.111 53.050 0.041 0.000 0.876 239 N CB 0.167 38.656 38.487 0.003 0.000 0.972 239 N HN 0.625 nan 8.380 nan 0.000 0.434 240 E N 0.718 120.976 120.200 0.097 0.000 1.964 240 E HA -0.062 4.289 4.350 0.002 0.000 0.203 240 E C 0.125 176.814 176.600 0.148 0.000 0.952 240 E CA 1.055 57.520 56.400 0.108 0.000 0.892 240 E CB -0.025 29.739 29.700 0.105 0.000 0.831 240 E HN 0.177 nan 8.360 nan 0.000 0.548 241 D N -1.037 119.489 120.400 0.211 0.000 2.369 241 D HA -0.036 4.605 4.640 0.002 0.000 0.185 241 D C -0.285 176.129 176.300 0.190 0.000 1.253 241 D CA -0.060 54.028 54.000 0.147 0.000 1.107 241 D CB -0.671 40.168 40.800 0.064 0.000 1.588 241 D HN 0.075 nan 8.370 nan 0.000 0.561 242 F N 2.485 122.514 119.950 0.132 0.000 2.811 242 F HA 0.190 4.718 4.527 0.001 0.000 0.301 242 F C 2.084 178.060 175.800 0.293 0.000 1.151 242 F CA -0.274 57.860 58.000 0.223 0.000 1.412 242 F CB -0.346 38.812 39.000 0.262 0.000 1.113 242 F HN 0.115 nan 8.300 nan 0.000 0.579 243 K N 1.170 121.480 120.400 -0.150 0.000 2.059 243 K HA -0.224 4.097 4.320 0.002 0.000 0.212 243 K C 1.133 177.850 176.600 0.194 0.000 1.050 243 K CA 2.477 58.732 56.287 -0.054 0.000 0.927 243 K CB -0.663 31.774 32.500 -0.105 0.000 0.714 243 K HN 0.312 nan 8.250 nan 0.000 0.447 244 D N -0.313 120.172 120.400 0.141 0.000 2.648 244 D HA 0.007 4.648 4.640 0.002 0.000 0.261 244 D C -0.072 176.211 176.300 -0.029 0.000 1.261 244 D CA 0.458 54.502 54.000 0.073 0.000 1.011 244 D CB -0.291 40.520 40.800 0.019 0.000 1.092 244 D HN 0.179 nan 8.370 nan 0.000 0.417 245 K N 0.903 121.311 120.400 0.014 0.000 2.336 245 K HA 0.006 4.327 4.320 0.002 0.000 0.290 245 K C -0.491 176.191 176.600 0.137 0.000 1.067 245 K CA 0.091 56.365 56.287 -0.021 0.000 0.962 245 K CB -0.160 32.356 32.500 0.027 0.000 1.008 245 K HN 0.256 nan 8.250 nan 0.000 0.467 246 Y N 2.116 122.503 120.300 0.146 0.000 2.795 246 Y HA 0.201 4.752 4.550 0.002 0.000 0.274 246 Y C 0.948 176.929 175.900 0.136 0.000 1.035 246 Y CA -0.671 57.546 58.100 0.195 0.000 1.252 246 Y CB -0.171 38.454 38.460 0.274 0.000 1.399 246 Y HN 0.453 nan 8.280 nan 0.000 0.579 247 E N 1.060 121.266 120.200 0.010 0.000 2.086 247 E HA -0.272 4.079 4.350 0.002 0.000 0.200 247 E C 1.961 178.644 176.600 0.137 0.000 1.012 247 E CA 1.618 58.057 56.400 0.065 0.000 0.812 247 E CB -0.573 29.104 29.700 -0.038 0.000 0.743 247 E HN 0.464 nan 8.360 nan 0.000 0.453 248 S N 1.217 116.984 115.700 0.113 0.000 2.378 248 S HA -0.166 4.304 4.470 0.002 0.000 0.221 248 S C 2.240 176.922 174.600 0.137 0.000 1.037 248 S CA 1.520 59.782 58.200 0.104 0.000 1.069 248 S CB -0.470 62.777 63.200 0.079 0.000 1.006 248 S HN 0.284 nan 8.310 nan 0.000 0.423 249 L N 1.257 122.582 121.223 0.171 0.000 2.010 249 L HA -0.174 4.167 4.340 0.002 0.000 0.219 249 L C 2.562 179.578 176.870 0.244 0.000 1.077 249 L CA 1.792 56.747 54.840 0.192 0.000 0.773 249 L CB -1.330 40.892 42.059 0.272 0.000 0.892 249 L HN 0.262 nan 8.230 nan 0.000 0.436 250 V N -0.322 119.751 119.914 0.266 0.000 2.252 250 V HA -0.283 3.838 4.120 0.002 0.000 0.249 250 V C 2.655 178.872 176.094 0.205 0.000 1.056 250 V CA 1.986 64.419 62.300 0.221 0.000 1.022 250 V CB -0.610 31.349 31.823 0.227 0.000 0.641 250 V HN 0.454 nan 8.190 nan 0.000 0.445 251 E N 0.394 120.697 120.200 0.172 0.000 2.085 251 E HA -0.230 4.121 4.350 0.002 0.000 0.194 251 E C 2.209 178.900 176.600 0.153 0.000 0.994 251 E CA 1.297 57.785 56.400 0.146 0.000 0.801 251 E CB -0.362 29.403 29.700 0.110 0.000 0.743 251 E HN 0.624 nan 8.360 nan 0.000 0.453 252 K N 0.447 120.932 120.400 0.143 0.000 2.280 252 K HA -0.070 4.251 4.320 0.002 0.000 0.202 252 K C 2.153 178.865 176.600 0.186 0.000 1.047 252 K CA 0.802 57.170 56.287 0.134 0.000 0.942 252 K CB 0.058 32.609 32.500 0.085 0.000 0.739 252 K HN -0.027 nan 8.250 nan 0.000 0.457 253 V N 1.423 121.467 119.914 0.217 0.000 2.379 253 V HA -0.172 3.949 4.120 0.002 0.000 0.243 253 V C 1.980 178.257 176.094 0.306 0.000 1.035 253 V CA 1.427 63.888 62.300 0.270 0.000 1.035 253 V CB -0.278 31.703 31.823 0.263 0.000 0.673 253 V HN 0.233 nan 8.190 nan 0.000 0.457 254 K N 0.198 120.773 120.400 0.292 0.000 2.063 254 K HA -0.283 4.038 4.320 0.002 0.000 0.208 254 K C 2.137 178.865 176.600 0.213 0.000 1.048 254 K CA 2.046 58.507 56.287 0.291 0.000 0.928 254 K CB -0.198 32.446 32.500 0.241 0.000 0.713 254 K HN 0.489 nan 8.250 nan 0.000 0.442 255 E N 0.970 121.284 120.200 0.190 0.000 2.021 255 E HA -0.246 4.105 4.350 0.002 0.000 0.200 255 E C 1.754 178.448 176.600 0.158 0.000 1.015 255 E CA 1.699 58.190 56.400 0.151 0.000 0.824 255 E CB -0.458 29.330 29.700 0.147 0.000 0.762 255 E HN 0.278 nan 8.360 nan 0.000 0.454 256 F N 0.571 120.554 119.950 0.056 0.000 2.120 256 F HA -0.172 4.356 4.527 0.001 0.000 0.300 256 F C 1.907 177.718 175.800 0.019 0.000 1.095 256 F CA 1.618 59.636 58.000 0.031 0.000 1.249 256 F CB -0.117 38.901 39.000 0.029 0.000 0.995 256 F HN 0.083 nan 8.300 nan 0.000 0.480 257 L N -0.661 120.599 121.223 0.062 0.000 2.141 257 L HA -0.197 4.144 4.340 0.002 0.000 0.209 257 L C 2.459 179.278 176.870 -0.085 0.000 1.094 257 L CA 1.142 55.947 54.840 -0.058 0.000 0.763 257 L CB -0.765 41.350 42.059 0.093 0.000 0.908 257 L HN 0.117 nan 8.230 nan 0.000 0.437 258 S N -0.529 115.159 115.700 -0.020 0.000 2.356 258 S HA -0.169 4.302 4.470 0.002 0.000 0.223 258 S C 1.852 176.404 174.600 -0.079 0.000 1.032 258 S CA 1.820 60.010 58.200 -0.017 0.000 1.005 258 S CB -0.531 62.680 63.200 0.019 0.000 0.867 258 S HN 0.617 nan 8.310 nan 0.000 0.449 259 T N 0.644 115.119 114.554 -0.132 0.000 3.427 259 T HA 0.228 4.579 4.350 0.002 0.000 0.256 259 T C 0.356 174.924 174.700 -0.220 0.000 1.172 259 T CA 0.202 62.206 62.100 -0.160 0.000 1.018 259 T CB -0.783 67.984 68.868 -0.170 0.000 0.981 259 T HN 0.132 nan 8.240 nan 0.000 0.555 260 L N 0.000 121.090 121.223 -0.221 0.000 2.949 260 L HA 0.000 4.341 4.340 0.002 0.000 0.249 260 L CA 0.000 54.712 54.840 -0.214 0.000 0.813 260 L CB 0.000 41.891 42.059 -0.281 0.000 0.961 260 L HN 0.000 nan 8.230 nan 0.000 0.502