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 2h14_1_A DATA FIRST_RESID 32 DATA SEQUENCE KPNYALKFTL AGHTKAVSSV KFSPNGEWLA SSSADKLIKI WGAYDGKFEK DATA SEQUENCE TISGHKLGIS DVAWSSDSNL LVSASDDKTL KIWDVSSGKC LKTLKGHSNY DATA SEQUENCE VFCCNFNPQS NLIVSGSFDE SVRIWDVKTG KCLKTLPAHS DPVSAVHFNR DATA SEQUENCE DGSLIVSSSY DGLCRIWDTA SGQCLKTLID DDNPPVSFVK FSPNGKYILA DATA SEQUENCE ATLDNTLKLW DYSKGKCLKT YTGHKNEKYC IFANFSVTGG KWIVSGSEDN DATA SEQUENCE LVYIWNLQTK EIVQKLQGHT DVVISTACHP TENIIASAAL ENDKTIKLWK DATA SEQUENCE SDC 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 32 K HA 0.000 nan 4.320 nan 0.000 0.191 32 K C 0.000 176.584 176.600 -0.027 0.000 0.988 32 K CA 0.000 56.282 56.287 -0.008 0.000 0.838 32 K CB 0.000 32.452 32.500 -0.080 0.000 1.064 33 P HA 0.409 nan 4.420 nan 0.000 0.277 33 P C -0.850 176.368 177.300 -0.137 0.000 1.271 33 P CA -0.399 62.635 63.100 -0.111 0.000 0.795 33 P CB 0.450 32.041 31.700 -0.182 0.000 1.101 34 N N -0.383 118.213 118.700 -0.172 0.000 2.679 34 N HA 0.075 4.824 4.740 0.014 0.000 0.302 34 N C -1.107 174.320 175.510 -0.137 0.000 1.941 34 N CA -0.560 52.416 53.050 -0.123 0.000 0.875 34 N CB -0.903 37.531 38.487 -0.088 0.000 1.278 34 N HN 0.229 nan 8.380 nan 0.000 0.490 35 Y N 1.335 121.605 120.300 -0.051 0.000 2.721 35 Y HA 0.294 4.852 4.550 0.013 0.000 0.329 35 Y C 1.010 176.976 175.900 0.110 0.000 1.211 35 Y CA 0.239 58.356 58.100 0.027 0.000 1.512 35 Y CB 0.609 39.036 38.460 -0.054 0.000 1.249 35 Y HN 0.473 nan 8.280 nan 0.000 0.549 36 A N 4.179 127.178 122.820 0.298 0.000 2.386 36 A HA 0.585 4.913 4.320 0.014 0.000 0.311 36 A C -1.430 176.311 177.584 0.262 0.000 1.068 36 A CA -0.921 51.269 52.037 0.256 0.000 0.743 36 A CB 1.074 20.119 19.000 0.075 0.000 1.258 36 A HN 0.680 nan 8.150 nan 0.000 0.429 37 L N 1.699 122.985 121.223 0.105 0.000 2.462 37 L HA 0.296 4.644 4.340 0.014 0.000 0.272 37 L C 0.764 177.436 176.870 -0.330 0.000 1.166 37 L CA 0.770 55.379 54.840 -0.384 0.000 0.880 37 L CB 0.236 41.903 42.059 -0.652 0.000 1.142 37 L HN 0.735 nan 8.230 nan 0.000 0.473 38 K N 4.479 124.642 120.400 -0.395 0.000 2.367 38 K HA 0.304 4.632 4.320 0.014 0.000 0.198 38 K C -0.554 175.457 176.600 -0.983 0.000 1.132 38 K CA 0.691 56.618 56.287 -0.600 0.000 0.941 38 K CB 0.431 32.658 32.500 -0.454 0.000 1.052 38 K HN 0.446 nan 8.250 nan 0.000 0.507 39 F N 0.145 119.980 119.950 -0.193 0.000 2.619 39 F HA 0.327 4.863 4.527 0.015 0.000 0.308 39 F C -0.399 175.261 175.800 -0.233 0.000 1.097 39 F CA -0.813 57.096 58.000 -0.153 0.000 0.953 39 F CB 2.179 41.141 39.000 -0.064 0.000 1.287 39 F HN -0.389 nan 8.300 nan 0.000 0.446 40 T N 3.843 118.400 114.554 0.004 0.000 2.812 40 T HA 0.731 5.089 4.350 0.014 0.000 0.282 40 T C -1.043 173.635 174.700 -0.037 0.000 0.990 40 T CA -0.509 61.536 62.100 -0.091 0.000 0.960 40 T CB 1.231 70.017 68.868 -0.138 0.000 0.948 40 T HN 0.168 nan 8.240 nan 0.000 0.438 41 L N 2.533 123.683 121.223 -0.121 0.000 2.334 41 L HA 0.949 5.298 4.340 0.014 0.000 0.273 41 L C 0.010 176.775 176.870 -0.176 0.000 1.013 41 L CA -0.636 54.090 54.840 -0.189 0.000 0.816 41 L CB 1.541 43.257 42.059 -0.572 0.000 1.278 41 L HN 0.873 nan 8.230 nan 0.000 0.431 42 A N 0.272 123.071 122.820 -0.035 0.000 2.594 42 A HA 0.834 5.162 4.320 0.014 0.000 0.295 42 A C 0.118 177.800 177.584 0.163 0.000 1.071 42 A CA 0.325 52.382 52.037 0.032 0.000 0.685 42 A CB 1.688 20.698 19.000 0.016 0.000 1.285 42 A HN 0.884 nan 8.150 nan 0.000 0.405 43 G N -0.307 108.566 108.800 0.122 0.000 3.847 43 G HA2 0.100 4.068 3.960 0.014 0.000 0.189 43 G HA3 0.100 4.068 3.960 0.014 0.000 0.189 43 G C 0.029 174.894 174.900 -0.059 0.000 0.907 43 G CA -0.233 44.844 45.100 -0.038 0.000 0.893 43 G HN 0.817 nan 8.290 nan 0.000 0.379 44 H N 1.811 120.947 119.070 0.110 0.000 2.897 44 H HA 0.295 4.859 4.556 0.013 0.000 0.347 44 H C 1.629 176.966 175.328 0.015 0.000 1.068 44 H CA 1.382 57.467 56.048 0.060 0.000 1.426 44 H CB 1.648 31.463 29.762 0.088 0.000 1.410 44 H HN 0.328 nan 8.280 nan 0.000 0.597 45 T N -0.005 114.634 114.554 0.142 0.000 3.040 45 T HA 0.232 4.590 4.350 0.014 0.000 0.250 45 T C 0.605 175.330 174.700 0.042 0.000 1.058 45 T CA 0.033 62.170 62.100 0.062 0.000 0.988 45 T CB 0.896 69.784 68.868 0.033 0.000 0.993 45 T HN 0.357 nan 8.240 nan 0.000 0.519 46 K N 0.224 120.650 120.400 0.043 0.000 2.399 46 K HA 0.737 5.065 4.320 0.014 0.000 0.260 46 K C -0.869 175.703 176.600 -0.046 0.000 1.049 46 K CA -1.160 55.124 56.287 -0.006 0.000 0.890 46 K CB 1.812 34.303 32.500 -0.015 0.000 1.430 46 K HN 0.092 nan 8.250 nan 0.000 0.459 47 A N 1.217 123.992 122.820 -0.075 0.000 2.566 47 A HA 0.120 4.448 4.320 0.014 0.000 0.245 47 A C 0.162 177.646 177.584 -0.167 0.000 1.056 47 A CA -0.019 51.948 52.037 -0.117 0.000 0.757 47 A CB -0.238 18.690 19.000 -0.121 0.000 0.979 47 A HN 0.352 nan 8.150 nan 0.000 0.508 48 V N 3.268 123.068 119.914 -0.190 0.000 2.775 48 V HA 0.222 4.351 4.120 0.014 0.000 0.299 48 V C 1.448 177.422 176.094 -0.199 0.000 1.062 48 V CA 0.985 63.144 62.300 -0.235 0.000 1.063 48 V CB 1.487 33.199 31.823 -0.187 0.000 0.994 48 V HN 1.224 nan 8.190 nan 0.000 0.483 49 S N 1.186 116.786 115.700 -0.166 0.000 2.539 49 S HA 0.225 4.704 4.470 0.014 0.000 0.226 49 S C 0.500 175.035 174.600 -0.109 0.000 1.054 49 S CA 0.318 58.438 58.200 -0.133 0.000 0.910 49 S CB 0.490 63.649 63.200 -0.067 0.000 0.818 49 S HN 1.033 nan 8.310 nan 0.000 0.490 50 S N 0.730 116.423 115.700 -0.013 0.000 2.535 50 S HA 0.681 5.159 4.470 0.014 0.000 0.272 50 S C -1.087 173.593 174.600 0.134 0.000 1.149 50 S CA -0.343 57.954 58.200 0.162 0.000 0.888 50 S CB 1.484 64.928 63.200 0.407 0.000 1.110 50 S HN 1.155 nan 8.310 nan 0.000 0.463 51 V N -0.216 119.794 119.914 0.161 0.000 2.735 51 V HA 0.927 5.056 4.120 0.014 0.000 0.310 51 V C -1.287 174.909 176.094 0.171 0.000 1.061 51 V CA -0.733 61.637 62.300 0.116 0.000 0.913 51 V CB 1.821 33.634 31.823 -0.016 0.000 1.005 51 V HN 0.979 nan 8.190 nan 0.000 0.428 52 K N 3.502 124.021 120.400 0.198 0.000 2.535 52 K HA 0.534 4.862 4.320 0.014 0.000 0.251 52 K C -1.541 175.278 176.600 0.365 0.000 0.942 52 K CA -0.198 56.286 56.287 0.329 0.000 0.798 52 K CB 2.557 35.365 32.500 0.514 0.000 1.267 52 K HN 0.749 nan 8.250 nan 0.000 0.434 53 F N 1.508 121.626 119.950 0.280 0.000 2.396 53 F HA 0.107 4.641 4.527 0.012 0.000 0.343 53 F C 1.480 177.037 175.800 -0.406 0.000 1.104 53 F CA -0.206 57.812 58.000 0.030 0.000 1.161 53 F CB 1.135 40.091 39.000 -0.073 0.000 1.146 53 F HN 0.427 nan 8.300 nan 0.000 0.522 54 S N 3.010 118.265 115.700 -0.743 0.000 2.560 54 S HA 0.114 4.593 4.470 0.014 0.000 0.284 54 S C -2.009 172.252 174.600 -0.565 0.000 1.327 54 S CA -1.099 56.223 58.200 -1.463 0.000 1.055 54 S CB 1.021 63.280 63.200 -1.570 0.000 0.868 54 S HN 0.391 nan 8.310 nan 0.000 0.506 55 P HA -0.120 nan 4.420 nan 0.000 0.219 55 P C 0.912 178.106 177.300 -0.177 0.000 1.146 55 P CA 1.409 64.406 63.100 -0.171 0.000 0.808 55 P CB -0.346 31.319 31.700 -0.059 0.000 0.779 56 N N -1.772 116.814 118.700 -0.191 0.000 2.461 56 N HA 0.031 4.780 4.740 0.014 0.000 0.188 56 N C 1.236 176.658 175.510 -0.147 0.000 1.134 56 N CA 0.613 53.587 53.050 -0.126 0.000 0.878 56 N CB -0.467 37.980 38.487 -0.068 0.000 0.972 56 N HN 0.058 nan 8.380 nan 0.000 0.456 57 G N 0.847 109.480 108.800 -0.278 0.000 2.205 57 G HA2 -0.290 3.678 3.960 0.014 0.000 0.261 57 G HA3 -0.290 3.678 3.960 0.014 0.000 0.261 57 G C 0.887 175.654 174.900 -0.222 0.000 0.980 57 G CA 0.438 45.337 45.100 -0.335 0.000 0.632 57 G HN 0.406 nan 8.290 nan 0.000 0.533 58 E N -0.916 119.095 120.200 -0.315 0.000 2.170 58 E HA 0.096 4.454 4.350 0.014 0.000 0.191 58 E C 0.749 176.889 176.600 -0.767 0.000 0.981 58 E CA 0.764 56.800 56.400 -0.606 0.000 0.830 58 E CB 0.131 29.285 29.700 -0.910 0.000 0.775 58 E HN 0.742 nan 8.360 nan 0.000 0.470 59 W N -0.040 121.230 121.300 -0.050 0.000 2.962 59 W HA 0.499 5.165 4.660 0.011 0.000 0.341 59 W C -0.730 175.925 176.519 0.227 0.000 1.155 59 W CA -1.032 56.372 57.345 0.099 0.000 1.165 59 W CB 0.938 30.495 29.460 0.162 0.000 1.435 59 W HN -0.212 nan 8.180 nan 0.000 0.546 60 L N 2.460 124.053 121.223 0.616 0.000 2.346 60 L HA 0.884 5.232 4.340 0.014 0.000 0.276 60 L C -0.455 176.813 176.870 0.663 0.000 1.006 60 L CA -0.617 54.480 54.840 0.429 0.000 0.817 60 L CB 1.278 43.403 42.059 0.111 0.000 1.272 60 L HN 0.513 nan 8.230 nan 0.000 0.421 61 A N 3.019 126.217 122.820 0.631 0.000 2.337 61 A HA 0.848 5.176 4.320 0.014 0.000 0.329 61 A C -0.643 177.151 177.584 0.351 0.000 1.146 61 A CA -0.131 52.161 52.037 0.426 0.000 0.800 61 A CB 1.066 20.131 19.000 0.107 0.000 1.220 61 A HN 0.819 nan 8.150 nan 0.000 0.472 62 S N 0.888 116.834 115.700 0.409 0.000 2.542 62 S HA 0.845 5.324 4.470 0.014 0.000 0.293 62 S C -0.294 174.466 174.600 0.266 0.000 1.089 62 S CA -0.093 58.323 58.200 0.361 0.000 0.961 62 S CB 1.566 65.100 63.200 0.557 0.000 1.062 62 S HN 1.630 nan 8.310 nan 0.000 0.483 63 S N 0.617 116.369 115.700 0.086 0.000 2.600 63 S HA 0.891 5.369 4.470 0.014 0.000 0.300 63 S C -0.501 173.961 174.600 -0.230 0.000 1.087 63 S CA -0.684 57.506 58.200 -0.017 0.000 0.965 63 S CB 1.578 64.794 63.200 0.026 0.000 1.089 63 S HN 1.257 nan 8.310 nan 0.000 0.496 64 S N -0.257 115.299 115.700 -0.240 0.000 2.570 64 S HA 0.649 5.128 4.470 0.014 0.000 0.270 64 S C 0.711 175.231 174.600 -0.133 0.000 1.149 64 S CA -0.186 57.828 58.200 -0.310 0.000 0.837 64 S CB 1.019 63.825 63.200 -0.657 0.000 1.124 64 S HN 1.529 nan 8.310 nan 0.000 0.465 65 A N 1.481 124.231 122.820 -0.116 0.000 2.178 65 A HA -0.037 4.291 4.320 0.014 0.000 0.218 65 A C 1.302 178.867 177.584 -0.031 0.000 1.157 65 A CA 1.951 53.945 52.037 -0.071 0.000 0.689 65 A CB -0.896 18.061 19.000 -0.073 0.000 0.787 65 A HN 0.908 nan 8.150 nan 0.000 0.465 66 D N -1.221 119.173 120.400 -0.010 0.000 2.352 66 D HA -0.040 4.608 4.640 0.014 0.000 0.232 66 D C 0.611 176.945 176.300 0.058 0.000 1.055 66 D CA 0.548 54.573 54.000 0.040 0.000 0.891 66 D CB -0.450 40.408 40.800 0.095 0.000 0.897 66 D HN 0.522 nan 8.370 nan 0.000 0.529 67 K N -1.578 118.850 120.400 0.047 0.000 3.512 67 K HA -0.152 4.176 4.320 0.014 0.000 0.309 67 K C -0.305 176.362 176.600 0.111 0.000 1.350 67 K CA 0.631 56.967 56.287 0.081 0.000 0.960 67 K CB -1.825 30.730 32.500 0.091 0.000 1.290 67 K HN 0.296 nan 8.250 nan 0.000 0.454 68 L N 1.229 122.519 121.223 0.111 0.000 2.334 68 L HA 0.586 4.935 4.340 0.014 0.000 0.273 68 L C 0.311 177.269 176.870 0.146 0.000 1.013 68 L CA -1.183 53.725 54.840 0.112 0.000 0.816 68 L CB 1.455 43.590 42.059 0.128 0.000 1.278 68 L HN -0.021 nan 8.230 nan 0.000 0.431 69 I N 1.980 122.550 120.570 0.001 0.000 2.392 69 I HA 0.339 4.517 4.170 0.014 0.000 0.295 69 I C -0.211 175.882 176.117 -0.040 0.000 0.985 69 I CA -0.393 60.891 61.300 -0.028 0.000 1.221 69 I CB 1.455 39.276 38.000 -0.297 0.000 1.366 69 I HN 0.488 nan 8.210 nan 0.000 0.467 70 K N 6.112 126.554 120.400 0.071 0.000 2.316 70 K HA 0.625 4.953 4.320 0.014 0.000 0.251 70 K C -1.270 175.207 176.600 -0.205 0.000 0.934 70 K CA -0.806 55.396 56.287 -0.141 0.000 0.802 70 K CB 2.438 34.781 32.500 -0.262 0.000 1.171 70 K HN 0.327 nan 8.250 nan 0.000 0.426 71 I N 2.182 122.461 120.570 -0.485 0.000 2.404 71 I HA 0.408 4.586 4.170 0.014 0.000 0.293 71 I C -0.944 174.913 176.117 -0.434 0.000 0.992 71 I CA -0.777 60.345 61.300 -0.298 0.000 1.149 71 I CB 0.823 38.586 38.000 -0.396 0.000 1.315 71 I HN 0.576 nan 8.210 nan 0.000 0.446 72 W N 2.928 124.360 121.300 0.220 0.000 2.936 72 W HA 0.653 5.320 4.660 0.013 0.000 0.338 72 W C 0.476 177.227 176.519 0.387 0.000 1.121 72 W CA -1.065 56.431 57.345 0.251 0.000 1.209 72 W CB 1.154 30.736 29.460 0.205 0.000 1.420 72 W HN 0.653 nan 8.180 nan 0.000 0.516 73 G N 0.702 109.802 108.800 0.501 0.000 2.343 73 G HA2 0.377 4.345 3.960 0.014 0.000 0.254 73 G HA3 0.377 4.345 3.960 0.014 0.000 0.254 73 G C 0.766 175.755 174.900 0.149 0.000 1.277 73 G CA 0.163 45.414 45.100 0.252 0.000 0.909 73 G HN 0.814 nan 8.290 nan 0.000 0.502 74 A N 2.582 125.401 122.820 -0.001 0.000 2.015 74 A HA 0.018 4.346 4.320 0.014 0.000 0.219 74 A C 1.667 179.127 177.584 -0.208 0.000 1.163 74 A CA 1.096 53.126 52.037 -0.011 0.000 0.646 74 A CB -0.214 18.680 19.000 -0.178 0.000 0.806 74 A HN 0.785 nan 8.150 nan 0.000 0.448 75 Y N -0.452 119.851 120.300 0.006 0.000 2.503 75 Y HA 0.059 4.616 4.550 0.013 0.000 0.277 75 Y C 1.582 177.374 175.900 -0.180 0.000 1.102 75 Y CA 0.516 58.585 58.100 -0.053 0.000 1.261 75 Y CB 0.364 38.775 38.460 -0.081 0.000 1.096 75 Y HN 0.514 nan 8.280 nan 0.000 0.546 76 D N -2.243 118.027 120.400 -0.217 0.000 2.469 76 D HA 0.179 4.827 4.640 0.014 0.000 0.213 76 D C 1.726 177.489 176.300 -0.895 0.000 1.135 76 D CA 0.564 54.139 54.000 -0.708 0.000 0.834 76 D CB 0.067 40.693 40.800 -0.289 0.000 1.009 76 D HN 0.183 nan 8.370 nan 0.000 0.507 77 G N 0.390 108.959 108.800 -0.385 0.000 2.180 77 G HA2 -0.341 3.627 3.960 0.014 0.000 0.263 77 G HA3 -0.341 3.627 3.960 0.014 0.000 0.263 77 G C 0.336 175.325 174.900 0.148 0.000 0.989 77 G CA 0.577 45.620 45.100 -0.096 0.000 0.692 77 G HN 0.556 nan 8.290 nan 0.000 0.526 78 K N -0.228 120.241 120.400 0.115 0.000 2.379 78 K HA 0.457 4.785 4.320 0.014 0.000 0.284 78 K C 0.343 177.148 176.600 0.341 0.000 1.044 78 K CA -0.646 55.762 56.287 0.202 0.000 0.974 78 K CB -0.049 32.514 32.500 0.105 0.000 0.962 78 K HN 0.902 nan 8.250 nan 0.000 0.474 79 F N 3.621 123.692 119.950 0.201 0.000 2.602 79 F HA 0.166 4.702 4.527 0.015 0.000 0.385 79 F C 1.225 176.957 175.800 -0.113 0.000 1.063 79 F CA 0.032 57.981 58.000 -0.084 0.000 1.233 79 F CB 1.017 39.885 39.000 -0.219 0.000 1.067 79 F HN 0.925 nan 8.300 nan 0.000 0.564 80 E N 4.769 124.439 120.200 -0.884 0.000 2.083 80 E HA 0.164 4.522 4.350 0.014 0.000 0.193 80 E C -0.560 175.331 176.600 -1.181 0.000 0.950 80 E CA 0.995 56.962 56.400 -0.722 0.000 0.849 80 E CB 0.175 29.631 29.700 -0.407 0.000 0.827 80 E HN 0.640 nan 8.360 nan 0.000 0.465 81 K N -1.774 117.761 120.400 -1.442 0.000 2.642 81 K HA 0.358 4.686 4.320 0.014 0.000 0.290 81 K C -1.347 174.876 176.600 -0.629 0.000 1.006 81 K CA -0.752 54.923 56.287 -1.020 0.000 0.869 81 K CB 1.119 33.294 32.500 -0.540 0.000 1.499 81 K HN -0.084 nan 8.250 nan 0.000 0.403 82 T N 1.814 116.243 114.554 -0.209 0.000 2.845 82 T HA 0.448 4.806 4.350 0.014 0.000 0.288 82 T C -0.082 174.478 174.700 -0.234 0.000 0.980 82 T CA -0.474 61.550 62.100 -0.127 0.000 1.071 82 T CB 0.246 69.106 68.868 -0.013 0.000 0.941 82 T HN 0.360 nan 8.240 nan 0.000 0.487 83 I N 3.469 123.847 120.570 -0.321 0.000 2.382 83 I HA 0.320 4.498 4.170 0.014 0.000 0.285 83 I C 0.450 176.283 176.117 -0.474 0.000 1.007 83 I CA -0.548 60.459 61.300 -0.489 0.000 1.142 83 I CB 1.239 38.759 38.000 -0.801 0.000 1.289 83 I HN 0.636 nan 8.210 nan 0.000 0.453 84 S N 3.492 119.031 115.700 -0.267 0.000 2.621 84 S HA 0.924 5.402 4.470 0.014 0.000 0.302 84 S C 0.392 175.045 174.600 0.089 0.000 1.093 84 S CA 0.135 58.287 58.200 -0.080 0.000 1.017 84 S CB 2.331 65.520 63.200 -0.017 0.000 1.077 84 S HN 0.936 nan 8.310 nan 0.000 0.517 85 G N 0.106 109.007 108.800 0.170 0.000 3.511 85 G HA2 0.001 3.969 3.960 0.014 0.000 0.218 85 G HA3 0.001 3.969 3.960 0.014 0.000 0.218 85 G C -0.105 174.876 174.900 0.135 0.000 1.001 85 G CA -0.550 44.670 45.100 0.201 0.000 0.877 85 G HN 0.758 nan 8.290 nan 0.000 0.450 86 H N 1.184 120.395 119.070 0.235 0.000 2.871 86 H HA 0.282 4.846 4.556 0.013 0.000 0.355 86 H C 0.934 176.320 175.328 0.097 0.000 1.092 86 H CA 0.697 56.839 56.048 0.155 0.000 1.420 86 H CB 1.305 31.164 29.762 0.162 0.000 1.400 86 H HN 0.250 nan 8.280 nan 0.000 0.604 87 K N 1.835 122.373 120.400 0.230 0.000 2.379 87 K HA 0.235 4.563 4.320 0.014 0.000 0.194 87 K C 0.229 176.892 176.600 0.105 0.000 1.031 87 K CA 0.390 56.757 56.287 0.133 0.000 1.037 87 K CB 0.754 33.316 32.500 0.104 0.000 0.824 87 K HN 0.310 nan 8.250 nan 0.000 0.516 88 L N -1.521 119.767 121.223 0.109 0.000 2.389 88 L HA 0.394 4.743 4.340 0.014 0.000 0.249 88 L C 0.297 177.179 176.870 0.021 0.000 1.083 88 L CA -1.408 53.464 54.840 0.053 0.000 0.876 88 L CB 1.169 43.254 42.059 0.043 0.000 1.489 88 L HN -0.052 nan 8.230 nan 0.000 0.412 89 G N 0.328 109.116 108.800 -0.021 0.000 2.630 89 G HA2 0.385 4.354 3.960 0.014 0.000 0.236 89 G HA3 0.385 4.354 3.960 0.014 0.000 0.236 89 G C -0.618 174.235 174.900 -0.077 0.000 1.248 89 G CA -0.188 44.885 45.100 -0.046 0.000 0.844 89 G HN 0.346 nan 8.290 nan 0.000 0.588 90 I N 0.358 120.881 120.570 -0.078 0.000 2.404 90 I HA 0.177 4.355 4.170 0.014 0.000 0.293 90 I C 0.835 176.929 176.117 -0.038 0.000 0.992 90 I CA -0.460 60.783 61.300 -0.095 0.000 1.149 90 I CB 2.214 40.172 38.000 -0.069 0.000 1.315 90 I HN 0.461 nan 8.210 nan 0.000 0.446 91 S N 2.262 117.970 115.700 0.014 0.000 2.492 91 S HA 0.103 4.582 4.470 0.014 0.000 0.218 91 S C -0.046 174.632 174.600 0.131 0.000 1.016 91 S CA 0.301 58.532 58.200 0.052 0.000 0.916 91 S CB 0.014 63.273 63.200 0.098 0.000 0.791 91 S HN 0.729 nan 8.310 nan 0.000 0.513 92 D N -0.701 119.778 120.400 0.131 0.000 2.663 92 D HA 0.506 5.154 4.640 0.014 0.000 0.233 92 D C -1.732 174.646 176.300 0.130 0.000 1.240 92 D CA -0.265 53.842 54.000 0.178 0.000 0.774 92 D CB 2.097 43.006 40.800 0.182 0.000 1.443 92 D HN -0.067 nan 8.370 nan 0.000 0.441 93 V N 0.653 120.647 119.914 0.132 0.000 3.049 93 V HA 0.979 5.108 4.120 0.014 0.000 0.309 93 V C -1.556 174.599 176.094 0.101 0.000 1.148 93 V CA -0.114 62.239 62.300 0.089 0.000 0.990 93 V CB 1.761 33.600 31.823 0.027 0.000 1.039 93 V HN 0.883 nan 8.190 nan 0.000 0.430 94 A N 4.188 127.068 122.820 0.100 0.000 2.547 94 A HA 0.792 5.120 4.320 0.014 0.000 0.297 94 A C -1.931 175.831 177.584 0.297 0.000 1.056 94 A CA -0.572 51.603 52.037 0.231 0.000 0.688 94 A CB 1.153 20.329 19.000 0.294 0.000 1.282 94 A HN 0.845 nan 8.150 nan 0.000 0.400 95 W N 1.685 123.187 121.300 0.338 0.000 2.381 95 W HA 0.522 5.185 4.660 0.005 0.000 0.329 95 W C 1.067 177.619 176.519 0.056 0.000 1.157 95 W CA 0.322 57.800 57.345 0.220 0.000 1.240 95 W CB 1.638 31.193 29.460 0.159 0.000 1.199 95 W HN 0.853 nan 8.180 nan 0.000 0.579 96 S N 0.194 115.783 115.700 -0.186 0.000 2.600 96 S HA 0.063 4.541 4.470 0.014 0.000 0.265 96 S C 1.233 175.766 174.600 -0.111 0.000 1.325 96 S CA -0.103 57.693 58.200 -0.673 0.000 1.002 96 S CB 1.231 63.842 63.200 -0.983 0.000 0.921 96 S HN 0.579 nan 8.310 nan 0.000 0.554 97 S N 0.028 115.667 115.700 -0.103 0.000 2.447 97 S HA -0.131 4.348 4.470 0.014 0.000 0.233 97 S C 0.925 175.520 174.600 -0.009 0.000 1.006 97 S CA 0.835 59.032 58.200 -0.005 0.000 0.957 97 S CB -0.746 62.453 63.200 -0.002 0.000 0.773 97 S HN 0.907 nan 8.310 nan 0.000 0.507 98 D N 0.173 120.558 120.400 -0.025 0.000 2.340 98 D HA 0.235 4.884 4.640 0.014 0.000 0.217 98 D C 0.523 176.848 176.300 0.041 0.000 1.081 98 D CA 0.427 54.428 54.000 0.001 0.000 0.842 98 D CB -0.395 40.402 40.800 -0.005 0.000 0.934 98 D HN 0.236 nan 8.370 nan 0.000 0.511 99 S N -0.800 114.948 115.700 0.081 0.000 3.127 99 S HA -0.227 4.251 4.470 0.014 0.000 0.281 99 S C 1.086 175.881 174.600 0.325 0.000 1.293 99 S CA 0.895 59.212 58.200 0.196 0.000 1.156 99 S CB -1.616 61.605 63.200 0.035 0.000 1.389 99 S HN 0.436 nan 8.310 nan 0.000 0.672 100 N N 0.406 119.214 118.700 0.180 0.000 2.376 100 N HA 0.217 4.965 4.740 0.014 0.000 0.177 100 N C 0.480 176.078 175.510 0.147 0.000 1.024 100 N CA 0.834 53.974 53.050 0.151 0.000 0.893 100 N CB 0.058 38.590 38.487 0.074 0.000 0.980 100 N HN 0.525 nan 8.380 nan 0.000 0.439 101 L N 0.630 121.913 121.223 0.100 0.000 2.341 101 L HA 0.528 4.876 4.340 0.014 0.000 0.267 101 L C -0.578 176.354 176.870 0.104 0.000 1.009 101 L CA -0.689 54.202 54.840 0.086 0.000 0.819 101 L CB 2.349 44.425 42.059 0.029 0.000 1.323 101 L HN -0.206 nan 8.230 nan 0.000 0.425 102 L N 1.765 123.087 121.223 0.166 0.000 2.354 102 L HA 0.656 5.005 4.340 0.014 0.000 0.269 102 L C -0.770 176.360 176.870 0.433 0.000 1.005 102 L CA -0.814 54.115 54.840 0.147 0.000 0.819 102 L CB 2.596 44.542 42.059 -0.189 0.000 1.311 102 L HN 0.271 nan 8.230 nan 0.000 0.423 103 V N 1.982 122.124 119.914 0.379 0.000 2.555 103 V HA 0.725 4.853 4.120 0.014 0.000 0.302 103 V C -0.314 175.891 176.094 0.186 0.000 1.038 103 V CA -0.136 62.259 62.300 0.159 0.000 0.887 103 V CB 2.158 33.839 31.823 -0.237 0.000 0.991 103 V HN 0.885 nan 8.190 nan 0.000 0.434 104 S N 5.261 121.125 115.700 0.273 0.000 2.566 104 S HA 0.945 5.423 4.470 0.014 0.000 0.298 104 S C -0.481 174.230 174.600 0.184 0.000 1.083 104 S CA -0.346 58.028 58.200 0.289 0.000 0.978 104 S CB 1.967 65.493 63.200 0.542 0.000 1.073 104 S HN 1.658 nan 8.310 nan 0.000 0.491 105 A N 1.068 123.934 122.820 0.076 0.000 2.330 105 A HA 0.832 5.160 4.320 0.014 0.000 0.313 105 A C -0.223 177.322 177.584 -0.065 0.000 1.124 105 A CA -0.669 51.387 52.037 0.032 0.000 0.774 105 A CB 1.385 20.443 19.000 0.096 0.000 1.198 105 A HN 1.000 nan 8.150 nan 0.000 0.465 106 S N 0.733 116.358 115.700 -0.124 0.000 2.599 106 S HA 0.454 4.932 4.470 0.014 0.000 0.294 106 S C -0.094 174.525 174.600 0.031 0.000 1.094 106 S CA -0.517 57.565 58.200 -0.198 0.000 0.931 106 S CB 1.319 64.125 63.200 -0.655 0.000 1.093 106 S HN 0.570 nan 8.310 nan 0.000 0.488 107 D N 1.578 122.007 120.400 0.048 0.000 2.351 107 D HA -0.057 4.591 4.640 0.014 0.000 0.216 107 D C 1.058 177.489 176.300 0.219 0.000 0.968 107 D CA 0.984 55.075 54.000 0.151 0.000 0.899 107 D CB -0.174 40.581 40.800 -0.076 0.000 0.907 107 D HN 0.762 nan 8.370 nan 0.000 0.514 108 D N 0.313 120.790 120.400 0.128 0.000 2.363 108 D HA -0.106 4.542 4.640 0.014 0.000 0.226 108 D C 0.359 176.738 176.300 0.131 0.000 1.020 108 D CA 0.141 54.225 54.000 0.140 0.000 0.892 108 D CB -0.204 40.693 40.800 0.161 0.000 0.900 108 D HN 0.074 nan 8.370 nan 0.000 0.531 109 K N -1.509 118.972 120.400 0.135 0.000 3.467 109 K HA -0.160 4.169 4.320 0.014 0.000 0.309 109 K C 0.018 176.695 176.600 0.128 0.000 1.350 109 K CA 1.228 57.584 56.287 0.116 0.000 0.934 109 K CB -2.700 29.848 32.500 0.079 0.000 1.312 109 K HN 0.567 nan 8.250 nan 0.000 0.461 110 T N -1.311 113.315 114.554 0.120 0.000 2.940 110 T HA 0.732 5.090 4.350 0.014 0.000 0.288 110 T C -0.056 174.690 174.700 0.077 0.000 1.033 110 T CA -1.137 61.010 62.100 0.079 0.000 1.033 110 T CB 1.832 70.745 68.868 0.075 0.000 1.079 110 T HN 0.091 nan 8.240 nan 0.000 0.496 111 L N 1.057 122.222 121.223 -0.096 0.000 2.334 111 L HA 0.656 5.005 4.340 0.014 0.000 0.272 111 L C 0.297 177.064 176.870 -0.171 0.000 1.020 111 L CA -0.718 54.060 54.840 -0.104 0.000 0.812 111 L CB 1.490 43.356 42.059 -0.321 0.000 1.264 111 L HN 0.665 nan 8.230 nan 0.000 0.439 112 K N 2.271 122.592 120.400 -0.132 0.000 2.316 112 K HA 0.670 4.999 4.320 0.014 0.000 0.251 112 K C -1.279 174.971 176.600 -0.584 0.000 0.934 112 K CA -0.529 55.433 56.287 -0.542 0.000 0.802 112 K CB 2.330 34.234 32.500 -0.995 0.000 1.171 112 K HN 0.407 nan 8.250 nan 0.000 0.426 113 I N 2.134 122.332 120.570 -0.621 0.000 2.354 113 I HA 0.367 4.545 4.170 0.014 0.000 0.292 113 I C -1.043 174.812 176.117 -0.436 0.000 0.989 113 I CA -0.712 60.392 61.300 -0.327 0.000 1.188 113 I CB 0.816 38.736 38.000 -0.134 0.000 1.342 113 I HN 0.418 nan 8.210 nan 0.000 0.457 114 W N 3.914 125.215 121.300 0.001 0.000 2.702 114 W HA 0.337 5.005 4.660 0.014 0.000 0.331 114 W C -0.388 176.118 176.519 -0.022 0.000 1.049 114 W CA -0.669 56.654 57.345 -0.038 0.000 1.230 114 W CB 1.023 30.435 29.460 -0.080 0.000 1.408 114 W HN 0.375 nan 8.180 nan 0.000 0.492 115 D N 1.531 122.053 120.400 0.202 0.000 2.336 115 D HA 0.175 4.824 4.640 0.014 0.000 0.249 115 D C 0.748 177.099 176.300 0.085 0.000 1.213 115 D CA -0.012 54.059 54.000 0.118 0.000 0.870 115 D CB 1.362 42.206 40.800 0.075 0.000 1.076 115 D HN 0.193 nan 8.370 nan 0.000 0.483 116 V N 3.295 123.240 119.914 0.051 0.000 2.343 116 V HA -0.243 3.885 4.120 0.014 0.000 0.247 116 V C 2.465 178.496 176.094 -0.104 0.000 1.051 116 V CA 1.983 64.249 62.300 -0.055 0.000 1.036 116 V CB -0.831 30.972 31.823 -0.032 0.000 0.654 116 V HN 0.767 nan 8.190 nan 0.000 0.451 117 S N 1.375 117.052 115.700 -0.038 0.000 2.383 117 S HA -0.206 4.272 4.470 0.014 0.000 0.229 117 S C 2.020 176.586 174.600 -0.057 0.000 1.030 117 S CA 1.823 59.994 58.200 -0.048 0.000 1.002 117 S CB -0.606 62.608 63.200 0.022 0.000 0.829 117 S HN 0.739 nan 8.310 nan 0.000 0.467 118 S N -0.100 115.585 115.700 -0.025 0.000 2.492 118 S HA 0.480 4.959 4.470 0.014 0.000 0.218 118 S C 1.767 176.351 174.600 -0.028 0.000 1.016 118 S CA 0.621 58.809 58.200 -0.019 0.000 0.916 118 S CB -0.414 62.790 63.200 0.007 0.000 0.791 118 S HN 1.553 nan 8.310 nan 0.000 0.513 119 G N 1.518 110.303 108.800 -0.025 0.000 2.179 119 G HA2 -0.321 3.647 3.960 0.014 0.000 0.260 119 G HA3 -0.321 3.647 3.960 0.014 0.000 0.260 119 G C 0.016 174.998 174.900 0.138 0.000 0.977 119 G CA 0.388 45.480 45.100 -0.014 0.000 0.641 119 G HN 0.781 nan 8.290 nan 0.000 0.533 120 K N 0.367 120.843 120.400 0.127 0.000 2.436 120 K HA 0.363 4.691 4.320 0.014 0.000 0.275 120 K C 0.682 177.404 176.600 0.203 0.000 0.999 120 K CA -0.034 56.334 56.287 0.134 0.000 0.980 120 K CB 0.290 32.824 32.500 0.057 0.000 0.919 120 K HN 0.346 nan 8.250 nan 0.000 0.484 121 C N 7.210 126.559 119.300 0.081 0.000 2.442 121 C HA 0.231 4.699 4.460 0.014 0.000 0.362 121 C C 1.604 176.457 174.990 -0.228 0.000 1.242 121 C CA -0.685 58.152 59.018 -0.302 0.000 1.741 121 C CB -1.560 25.845 27.740 -0.558 0.000 2.378 121 C HN 0.962 nan 8.230 nan 0.000 0.549 122 L N 3.933 125.027 121.223 -0.215 0.000 2.095 122 L HA 0.146 4.494 4.340 0.014 0.000 0.204 122 L C 1.049 177.820 176.870 -0.165 0.000 1.080 122 L CA 1.228 55.989 54.840 -0.133 0.000 0.759 122 L CB -0.379 41.639 42.059 -0.069 0.000 0.914 122 L HN 0.582 nan 8.230 nan 0.000 0.439 123 K N -0.262 119.988 120.400 -0.250 0.000 2.523 123 K HA 0.389 4.717 4.320 0.014 0.000 0.257 123 K C -1.126 175.274 176.600 -0.332 0.000 0.932 123 K CA -0.302 55.849 56.287 -0.228 0.000 0.812 123 K CB 2.334 34.737 32.500 -0.163 0.000 1.326 123 K HN -0.273 nan 8.250 nan 0.000 0.433 124 T N 2.397 116.788 114.554 -0.272 0.000 2.770 124 T HA 0.393 4.751 4.350 0.014 0.000 0.283 124 T C -0.454 174.101 174.700 -0.241 0.000 0.988 124 T CA -0.640 61.290 62.100 -0.283 0.000 0.957 124 T CB 0.534 69.267 68.868 -0.226 0.000 0.930 124 T HN 0.086 nan 8.240 nan 0.000 0.443 125 L N 4.660 125.668 121.223 -0.359 0.000 2.259 125 L HA 0.420 4.769 4.340 0.014 0.000 0.288 125 L C 0.468 177.128 176.870 -0.350 0.000 1.051 125 L CA -0.083 54.424 54.840 -0.554 0.000 0.824 125 L CB 0.297 41.589 42.059 -1.279 0.000 1.206 125 L HN 0.324 nan 8.230 nan 0.000 0.429 126 K N 1.943 122.327 120.400 -0.027 0.000 2.206 126 K HA 0.787 5.116 4.320 0.014 0.000 0.264 126 K C 0.570 177.357 176.600 0.312 0.000 0.967 126 K CA 0.004 56.359 56.287 0.114 0.000 0.844 126 K CB 2.211 34.750 32.500 0.065 0.000 1.099 126 K HN 0.692 nan 8.250 nan 0.000 0.441 127 G N 1.656 110.630 108.800 0.289 0.000 3.847 127 G HA2 -0.105 3.864 3.960 0.014 0.000 0.189 127 G HA3 -0.105 3.864 3.960 0.014 0.000 0.189 127 G C -0.175 174.776 174.900 0.086 0.000 0.907 127 G CA -0.440 44.765 45.100 0.174 0.000 0.893 127 G HN 0.553 nan 8.290 nan 0.000 0.379 128 H N 1.907 121.110 119.070 0.222 0.000 2.972 128 H HA 0.285 4.849 4.556 0.014 0.000 0.343 128 H C 1.698 177.052 175.328 0.043 0.000 1.054 128 H CA 1.201 57.315 56.048 0.111 0.000 1.412 128 H CB 1.668 31.505 29.762 0.125 0.000 1.385 128 H HN 0.359 nan 8.280 nan 0.000 0.600 129 S N 1.814 117.603 115.700 0.148 0.000 2.575 129 S HA 0.039 4.517 4.470 0.014 0.000 0.215 129 S C 0.759 175.345 174.600 -0.024 0.000 0.966 129 S CA -0.234 57.995 58.200 0.047 0.000 0.911 129 S CB 0.454 63.669 63.200 0.025 0.000 0.780 129 S HN 0.564 nan 8.310 nan 0.000 0.514 130 N N -0.284 118.387 118.700 -0.047 0.000 3.344 130 N HA 0.329 5.077 4.740 0.014 0.000 0.296 130 N C -1.616 173.742 175.510 -0.254 0.000 1.571 130 N CA -0.971 51.921 53.050 -0.263 0.000 0.844 130 N CB 0.576 38.922 38.487 -0.236 0.000 1.718 130 N HN 0.173 nan 8.380 nan 0.000 0.589 131 Y N 0.113 120.298 120.300 -0.191 0.000 2.811 131 Y HA 0.049 4.606 4.550 0.013 0.000 0.334 131 Y C 0.731 176.441 175.900 -0.316 0.000 1.247 131 Y CA -0.448 57.526 58.100 -0.209 0.000 1.526 131 Y CB 0.156 38.499 38.460 -0.195 0.000 1.284 131 Y HN -0.045 nan 8.280 nan 0.000 0.586 132 V N 4.835 124.765 119.914 0.026 0.000 2.432 132 V HA 0.034 4.163 4.120 0.014 0.000 0.275 132 V C 0.137 176.374 176.094 0.237 0.000 1.043 132 V CA -0.323 61.954 62.300 -0.038 0.000 0.925 132 V CB 0.587 32.418 31.823 0.014 0.000 0.985 132 V HN 0.710 nan 8.190 nan 0.000 0.466 133 F N 2.584 122.569 119.950 0.058 0.000 2.694 133 F HA 0.288 4.822 4.527 0.013 0.000 0.292 133 F C 0.915 176.780 175.800 0.108 0.000 1.121 133 F CA -0.710 57.357 58.000 0.112 0.000 1.352 133 F CB 0.182 39.283 39.000 0.169 0.000 1.107 133 F HN 0.671 nan 8.300 nan 0.000 0.597 134 C N -0.831 118.624 119.300 0.258 0.000 3.239 134 C HA 0.793 5.261 4.460 0.014 0.000 0.329 134 C C -0.572 174.493 174.990 0.125 0.000 1.252 134 C CA -1.676 57.446 59.018 0.174 0.000 1.323 134 C CB 1.136 28.967 27.740 0.150 0.000 1.663 134 C HN 0.433 nan 8.230 nan 0.000 0.487 135 C N 1.454 120.815 119.300 0.102 0.000 3.285 135 C HA 0.936 5.404 4.460 0.014 0.000 0.325 135 C C -1.446 173.611 174.990 0.111 0.000 1.304 135 C CA -0.308 58.762 59.018 0.087 0.000 1.319 135 C CB 1.327 29.090 27.740 0.039 0.000 1.640 135 C HN 1.164 nan 8.230 nan 0.000 0.477 136 N N -0.253 118.521 118.700 0.124 0.000 2.636 136 N HA 0.555 5.303 4.740 0.014 0.000 0.261 136 N C -1.673 173.978 175.510 0.235 0.000 1.195 136 N CA -0.365 52.830 53.050 0.241 0.000 0.902 136 N CB 1.528 40.227 38.487 0.353 0.000 1.627 136 N HN 0.730 nan 8.380 nan 0.000 0.491 137 F N 1.241 121.353 119.950 0.270 0.000 2.382 137 F HA 0.242 4.769 4.527 -0.001 0.000 0.331 137 F C 1.527 177.402 175.800 0.126 0.000 1.121 137 F CA -0.518 57.597 58.000 0.192 0.000 1.183 137 F CB 0.559 39.633 39.000 0.124 0.000 1.207 137 F HN 0.414 nan 8.300 nan 0.000 0.555 138 N N 2.353 120.974 118.700 -0.131 0.000 2.399 138 N HA 0.110 4.859 4.740 0.014 0.000 0.250 138 N C -2.338 173.071 175.510 -0.168 0.000 1.272 138 N CA -1.771 50.875 53.050 -0.672 0.000 0.928 138 N CB -0.116 37.481 38.487 -1.483 0.000 1.158 138 N HN 0.157 nan 8.380 nan 0.000 0.463 139 P HA -0.168 nan 4.420 nan 0.000 0.216 139 P C 1.138 178.402 177.300 -0.059 0.000 1.150 139 P CA 1.795 64.862 63.100 -0.056 0.000 0.843 139 P CB 0.148 31.808 31.700 -0.066 0.000 0.787 140 Q N -1.449 118.292 119.800 -0.097 0.000 2.167 140 Q HA -0.059 4.289 4.340 0.014 0.000 0.202 140 Q C 0.678 176.654 176.000 -0.039 0.000 0.970 140 Q CA 1.166 56.929 55.803 -0.066 0.000 0.855 140 Q CB -0.276 28.417 28.738 -0.075 0.000 0.911 140 Q HN 0.088 nan 8.270 nan 0.000 0.438 141 S N 0.491 116.183 115.700 -0.015 0.000 3.482 141 S HA -0.123 4.356 4.470 0.014 0.000 0.294 141 S C 0.654 175.342 174.600 0.147 0.000 1.244 141 S CA 0.731 58.983 58.200 0.087 0.000 0.911 141 S CB -1.497 61.630 63.200 -0.121 0.000 1.070 141 S HN 0.683 nan 8.310 nan 0.000 0.614 142 N N 0.846 119.585 118.700 0.065 0.000 2.373 142 N HA 0.125 4.874 4.740 0.014 0.000 0.181 142 N C 0.299 175.861 175.510 0.087 0.000 1.082 142 N CA 0.263 53.355 53.050 0.071 0.000 0.885 142 N CB 0.096 38.594 38.487 0.017 0.000 0.977 142 N HN 0.561 nan 8.380 nan 0.000 0.462 143 L N 0.539 121.797 121.223 0.058 0.000 2.354 143 L HA 0.583 4.931 4.340 0.014 0.000 0.264 143 L C -0.617 176.330 176.870 0.127 0.000 1.008 143 L CA -0.953 53.936 54.840 0.082 0.000 0.819 143 L CB 2.464 44.532 42.059 0.016 0.000 1.339 143 L HN -0.159 nan 8.230 nan 0.000 0.420 144 I N 1.508 122.188 120.570 0.184 0.000 2.509 144 I HA 0.463 4.641 4.170 0.014 0.000 0.293 144 I C -0.708 175.649 176.117 0.400 0.000 1.020 144 I CA -0.804 60.578 61.300 0.136 0.000 1.088 144 I CB 2.531 40.425 38.000 -0.177 0.000 1.267 144 I HN 0.204 nan 8.210 nan 0.000 0.430 145 V N 5.687 125.828 119.914 0.379 0.000 2.581 145 V HA 0.749 4.877 4.120 0.014 0.000 0.303 145 V C -0.303 175.915 176.094 0.207 0.000 1.041 145 V CA -0.003 62.426 62.300 0.215 0.000 0.907 145 V CB 1.978 33.698 31.823 -0.172 0.000 0.994 145 V HN 0.874 nan 8.190 nan 0.000 0.442 146 S N 4.204 120.075 115.700 0.284 0.000 2.570 146 S HA 0.944 5.423 4.470 0.014 0.000 0.286 146 S C -0.346 174.399 174.600 0.242 0.000 1.099 146 S CA -0.235 58.148 58.200 0.306 0.000 0.913 146 S CB 1.854 65.384 63.200 0.549 0.000 1.085 146 S HN 1.402 nan 8.310 nan 0.000 0.480 147 G N -0.179 108.696 108.800 0.126 0.000 2.563 147 G HA2 0.686 4.654 3.960 0.014 0.000 0.302 147 G HA3 0.686 4.654 3.960 0.014 0.000 0.302 147 G C -1.145 173.678 174.900 -0.128 0.000 1.301 147 G CA -0.691 44.429 45.100 0.035 0.000 0.965 147 G HN 0.984 nan 8.290 nan 0.000 0.480 148 S N 0.294 115.851 115.700 -0.239 0.000 2.627 148 S HA 0.464 4.942 4.470 0.014 0.000 0.283 148 S C 0.414 174.820 174.600 -0.323 0.000 1.127 148 S CA -0.614 57.324 58.200 -0.435 0.000 0.863 148 S CB 1.292 64.003 63.200 -0.815 0.000 1.121 148 S HN 0.676 nan 8.310 nan 0.000 0.479 149 F N 2.250 121.771 119.950 -0.716 0.000 2.307 149 F HA -0.063 4.472 4.527 0.013 0.000 0.301 149 F C 1.813 177.470 175.800 -0.239 0.000 1.076 149 F CA 2.265 59.969 58.000 -0.493 0.000 1.383 149 F CB 0.034 38.701 39.000 -0.555 0.000 1.055 149 F HN 0.794 nan 8.300 nan 0.000 0.526 150 D N -0.147 120.228 120.400 -0.043 0.000 2.378 150 D HA -0.181 4.467 4.640 0.014 0.000 0.227 150 D C 0.588 176.864 176.300 -0.038 0.000 1.012 150 D CA 1.019 55.014 54.000 -0.008 0.000 0.905 150 D CB -0.740 40.092 40.800 0.054 0.000 0.895 150 D HN 0.635 nan 8.370 nan 0.000 0.532 151 E N -1.621 118.536 120.200 -0.072 0.000 3.927 151 E HA -0.194 4.164 4.350 0.014 0.000 0.330 151 E C -0.343 176.271 176.600 0.023 0.000 0.751 151 E CA 0.844 57.231 56.400 -0.021 0.000 1.254 151 E CB -2.158 27.522 29.700 -0.033 0.000 1.643 151 E HN 0.539 nan 8.360 nan 0.000 0.430 152 S N -0.395 115.320 115.700 0.025 0.000 2.681 152 S HA 0.705 5.184 4.470 0.014 0.000 0.299 152 S C 0.024 174.651 174.600 0.045 0.000 1.113 152 S CA -0.760 57.445 58.200 0.009 0.000 1.013 152 S CB 2.650 65.861 63.200 0.018 0.000 1.076 152 S HN 0.071 nan 8.310 nan 0.000 0.534 153 V N 1.918 121.771 119.914 -0.101 0.000 2.459 153 V HA 0.574 4.702 4.120 0.014 0.000 0.295 153 V C 0.029 176.027 176.094 -0.161 0.000 1.029 153 V CA -0.685 61.547 62.300 -0.114 0.000 0.874 153 V CB 1.400 33.011 31.823 -0.353 0.000 0.985 153 V HN 0.895 nan 8.190 nan 0.000 0.438 154 R N 4.023 124.485 120.500 -0.064 0.000 2.740 154 R HA 0.741 5.089 4.340 0.014 0.000 0.282 154 R C -1.324 174.810 176.300 -0.276 0.000 0.969 154 R CA -0.762 55.136 56.100 -0.337 0.000 0.918 154 R CB 2.499 32.390 30.300 -0.682 0.000 1.175 154 R HN 0.578 nan 8.270 nan 0.000 0.464 155 I N 1.634 121.948 120.570 -0.426 0.000 2.406 155 I HA 0.381 4.559 4.170 0.014 0.000 0.290 155 I C -1.125 174.819 176.117 -0.288 0.000 0.999 155 I CA -0.579 60.626 61.300 -0.158 0.000 1.124 155 I CB 1.306 39.273 38.000 -0.055 0.000 1.289 155 I HN 0.380 nan 8.210 nan 0.000 0.441 156 W N 3.796 125.099 121.300 0.006 0.000 2.736 156 W HA 0.378 5.040 4.660 0.002 0.000 0.335 156 W C -0.339 176.179 176.519 -0.002 0.000 1.059 156 W CA -0.631 56.702 57.345 -0.019 0.000 1.226 156 W CB 0.958 30.393 29.460 -0.042 0.000 1.416 156 W HN 0.349 nan 8.180 nan 0.000 0.505 157 D N 1.042 121.572 120.400 0.216 0.000 2.317 157 D HA 0.172 4.821 4.640 0.014 0.000 0.252 157 D C 0.755 177.139 176.300 0.139 0.000 1.174 157 D CA 0.005 54.088 54.000 0.139 0.000 0.866 157 D CB 1.597 42.449 40.800 0.086 0.000 1.127 157 D HN 0.178 nan 8.370 nan 0.000 0.467 158 V N 4.769 124.758 119.914 0.125 0.000 2.295 158 V HA -0.220 3.908 4.120 0.014 0.000 0.246 158 V C 2.244 178.389 176.094 0.086 0.000 1.049 158 V CA 1.582 63.956 62.300 0.123 0.000 1.024 158 V CB -0.431 31.520 31.823 0.213 0.000 0.648 158 V HN 0.650 nan 8.190 nan 0.000 0.447 159 K N 0.250 120.694 120.400 0.074 0.000 2.057 159 K HA -0.142 4.186 4.320 0.014 0.000 0.206 159 K C 2.143 178.764 176.600 0.035 0.000 1.050 159 K CA 1.957 58.274 56.287 0.049 0.000 0.935 159 K CB -0.403 32.121 32.500 0.040 0.000 0.715 159 K HN 0.703 nan 8.250 nan 0.000 0.439 160 T N -3.294 111.285 114.554 0.043 0.000 3.057 160 T HA 0.146 4.504 4.350 0.014 0.000 0.254 160 T C 1.400 176.125 174.700 0.041 0.000 1.094 160 T CA 0.543 62.665 62.100 0.036 0.000 1.088 160 T CB 0.388 69.278 68.868 0.037 0.000 0.934 160 T HN 0.328 nan 8.240 nan 0.000 0.497 161 G N 1.092 109.927 108.800 0.059 0.000 2.153 161 G HA2 -0.248 3.721 3.960 0.014 0.000 0.252 161 G HA3 -0.248 3.721 3.960 0.014 0.000 0.252 161 G C -0.095 174.913 174.900 0.180 0.000 0.994 161 G CA 0.313 45.449 45.100 0.061 0.000 0.698 161 G HN 0.673 nan 8.290 nan 0.000 0.521 162 K N -0.550 119.966 120.400 0.194 0.000 2.123 162 K HA 0.616 4.944 4.320 0.014 0.000 0.259 162 K C 0.435 177.152 176.600 0.196 0.000 0.960 162 K CA -0.568 55.833 56.287 0.191 0.000 0.872 162 K CB 1.431 33.975 32.500 0.073 0.000 1.079 162 K HN 0.295 nan 8.250 nan 0.000 0.440 163 C N 4.502 123.793 119.300 -0.015 0.000 2.576 163 C HA 0.267 4.735 4.460 0.014 0.000 0.401 163 C C 1.402 176.208 174.990 -0.308 0.000 1.314 163 C CA -0.403 58.310 59.018 -0.510 0.000 1.855 163 C CB -1.286 25.882 27.740 -0.954 0.000 2.537 163 C HN 0.850 nan 8.230 nan 0.000 0.578 164 L N 3.721 124.770 121.223 -0.290 0.000 2.316 164 L HA 0.281 4.630 4.340 0.014 0.000 0.207 164 L C 0.999 177.749 176.870 -0.200 0.000 1.070 164 L CA 0.840 55.576 54.840 -0.173 0.000 0.820 164 L CB -0.312 41.692 42.059 -0.091 0.000 0.992 164 L HN 0.621 nan 8.230 nan 0.000 0.466 165 K N -0.436 119.793 120.400 -0.286 0.000 2.542 165 K HA 0.421 4.750 4.320 0.014 0.000 0.259 165 K C -1.329 175.064 176.600 -0.344 0.000 0.932 165 K CA -0.386 55.749 56.287 -0.253 0.000 0.820 165 K CB 2.727 35.117 32.500 -0.183 0.000 1.345 165 K HN -0.273 nan 8.250 nan 0.000 0.432 166 T N 2.764 117.143 114.554 -0.293 0.000 2.812 166 T HA 0.471 4.829 4.350 0.014 0.000 0.282 166 T C -0.596 173.943 174.700 -0.268 0.000 0.990 166 T CA -0.670 61.248 62.100 -0.303 0.000 0.960 166 T CB 0.672 69.377 68.868 -0.271 0.000 0.948 166 T HN 0.262 nan 8.240 nan 0.000 0.438 167 L N 5.212 126.233 121.223 -0.336 0.000 2.305 167 L HA 0.431 4.779 4.340 0.014 0.000 0.284 167 L C -2.067 174.582 176.870 -0.370 0.000 1.013 167 L CA -2.425 52.150 54.840 -0.442 0.000 0.819 167 L CB 1.734 43.284 42.059 -0.848 0.000 1.227 167 L HN 0.358 nan 8.230 nan 0.000 0.417 168 P HA 0.099 nan 4.420 nan 0.000 0.244 168 P C 0.347 177.585 177.300 -0.103 0.000 1.769 168 P CA -0.074 62.952 63.100 -0.123 0.000 1.102 168 P CB 1.009 32.675 31.700 -0.056 0.000 1.937 169 A N 2.433 125.145 122.820 -0.181 0.000 1.935 169 A HA 0.047 4.375 4.320 0.014 0.000 0.214 169 A C 0.518 177.945 177.584 -0.261 0.000 1.178 169 A CA 1.196 53.113 52.037 -0.199 0.000 0.640 169 A CB -0.489 18.314 19.000 -0.328 0.000 0.825 169 A HN 0.473 nan 8.150 nan 0.000 0.447 170 H N -2.777 116.340 119.070 0.078 0.000 2.960 170 H HA 0.449 5.013 4.556 0.013 0.000 0.338 170 H C 0.182 175.520 175.328 0.017 0.000 1.261 170 H CA -0.012 56.072 56.048 0.060 0.000 1.136 170 H CB 1.561 31.349 29.762 0.042 0.000 1.875 170 H HN 0.119 nan 8.280 nan 0.000 0.550 171 S N -0.332 115.465 115.700 0.162 0.000 2.664 171 S HA 0.337 4.815 4.470 0.014 0.000 0.245 171 S C -0.354 174.263 174.600 0.028 0.000 1.019 171 S CA -0.367 57.871 58.200 0.064 0.000 0.996 171 S CB 0.177 63.407 63.200 0.049 0.000 0.878 171 S HN 0.487 nan 8.310 nan 0.000 0.493 172 D N 0.798 121.218 120.400 0.034 0.000 2.665 172 D HA 0.392 5.040 4.640 0.014 0.000 0.287 172 D C -3.265 173.018 176.300 -0.029 0.000 1.266 172 D CA -1.482 52.505 54.000 -0.021 0.000 0.830 172 D CB 1.662 42.499 40.800 0.062 0.000 1.356 172 D HN -0.096 nan 8.370 nan 0.000 0.437 173 P HA 0.009 nan 4.420 nan 0.000 0.266 173 P C -0.322 177.042 177.300 0.107 0.000 1.193 173 P CA -0.092 63.041 63.100 0.054 0.000 0.770 173 P CB 0.522 32.441 31.700 0.366 0.000 0.836 174 V N 2.914 122.864 119.914 0.059 0.000 2.432 174 V HA 0.058 4.186 4.120 0.014 0.000 0.271 174 V C 1.467 177.611 176.094 0.084 0.000 1.046 174 V CA 0.596 62.879 62.300 -0.028 0.000 0.945 174 V CB 0.565 32.400 31.823 0.020 0.000 0.992 174 V HN 0.694 nan 8.190 nan 0.000 0.471 175 S N 3.292 118.923 115.700 -0.115 0.000 2.470 175 S HA 0.485 4.963 4.470 0.014 0.000 0.222 175 S C 0.652 175.279 174.600 0.045 0.000 1.024 175 S CA 0.379 58.545 58.200 -0.056 0.000 0.931 175 S CB 0.395 63.328 63.200 -0.445 0.000 0.791 175 S HN 1.136 nan 8.310 nan 0.000 0.513 176 A N 0.826 123.620 122.820 -0.042 0.000 2.594 176 A HA 0.726 5.054 4.320 0.014 0.000 0.295 176 A C -1.067 176.480 177.584 -0.061 0.000 1.071 176 A CA -0.517 51.486 52.037 -0.057 0.000 0.685 176 A CB 1.646 20.517 19.000 -0.215 0.000 1.285 176 A HN 1.081 nan 8.150 nan 0.000 0.405 177 V N -0.559 119.337 119.914 -0.029 0.000 2.851 177 V HA 0.901 5.030 4.120 0.014 0.000 0.307 177 V C -1.008 175.127 176.094 0.069 0.000 1.129 177 V CA -0.532 61.765 62.300 -0.005 0.000 0.932 177 V CB 1.376 33.192 31.823 -0.012 0.000 1.024 177 V HN 1.534 nan 8.190 nan 0.000 0.426 178 H N 2.826 121.855 119.070 -0.069 0.000 3.086 178 H HA 0.703 5.269 4.556 0.016 0.000 0.353 178 H C -1.943 173.457 175.328 0.120 0.000 1.134 178 H CA -0.696 55.388 56.048 0.061 0.000 1.248 178 H CB 1.794 31.603 29.762 0.079 0.000 1.878 178 H HN 0.681 nan 8.280 nan 0.000 0.527 179 F N 3.354 123.136 119.950 -0.280 0.000 2.375 179 F HA 0.207 4.755 4.527 0.034 0.000 0.333 179 F C 1.228 176.755 175.800 -0.456 0.000 1.104 179 F CA -0.352 57.513 58.000 -0.225 0.000 1.149 179 F CB 0.719 39.621 39.000 -0.165 0.000 1.190 179 F HN 0.681 nan 8.300 nan 0.000 0.533 180 N N 2.002 120.463 118.700 -0.398 0.000 2.322 180 N HA 0.100 4.849 4.740 0.014 0.000 0.270 180 N C 0.966 176.239 175.510 -0.395 0.000 1.286 180 N CA -0.350 52.149 53.050 -0.919 0.000 0.948 180 N CB 0.193 37.782 38.487 -1.497 0.000 1.164 180 N HN 0.649 nan 8.380 nan 0.000 0.551 181 R N -0.916 119.368 120.500 -0.359 0.000 2.096 181 R HA -0.139 4.210 4.340 0.014 0.000 0.235 181 R C 0.641 176.857 176.300 -0.140 0.000 1.127 181 R CA 2.012 58.004 56.100 -0.180 0.000 0.968 181 R CB -0.204 30.007 30.300 -0.148 0.000 0.861 181 R HN 0.810 nan 8.270 nan 0.000 0.440 182 D N -2.117 118.190 120.400 -0.155 0.000 2.369 182 D HA 0.052 4.701 4.640 0.014 0.000 0.211 182 D C 0.973 177.209 176.300 -0.106 0.000 1.077 182 D CA 0.825 54.758 54.000 -0.111 0.000 0.842 182 D CB 0.561 41.307 40.800 -0.090 0.000 0.947 182 D HN 0.338 nan 8.370 nan 0.000 0.509 183 G N 0.827 109.563 108.800 -0.106 0.000 2.179 183 G HA2 -0.377 3.591 3.960 0.014 0.000 0.260 183 G HA3 -0.377 3.591 3.960 0.014 0.000 0.260 183 G C 1.150 176.095 174.900 0.074 0.000 0.977 183 G CA 0.910 45.980 45.100 -0.051 0.000 0.641 183 G HN 0.617 nan 8.290 nan 0.000 0.533 184 S N -0.937 114.766 115.700 0.005 0.000 2.461 184 S HA 0.476 4.954 4.470 0.014 0.000 0.228 184 S C 0.929 175.564 174.600 0.058 0.000 1.005 184 S CA 0.765 58.982 58.200 0.028 0.000 0.942 184 S CB 0.242 63.433 63.200 -0.014 0.000 0.776 184 S HN 0.630 nan 8.310 nan 0.000 0.514 185 L N 0.775 122.010 121.223 0.021 0.000 2.370 185 L HA 0.654 5.002 4.340 0.014 0.000 0.266 185 L C -0.905 176.011 176.870 0.077 0.000 1.002 185 L CA -0.941 53.915 54.840 0.027 0.000 0.818 185 L CB 2.053 44.047 42.059 -0.108 0.000 1.325 185 L HN 0.105 nan 8.230 nan 0.000 0.418 186 I N 1.894 122.536 120.570 0.119 0.000 2.465 186 I HA 0.397 4.575 4.170 0.014 0.000 0.291 186 I C -0.620 175.649 176.117 0.253 0.000 1.014 186 I CA -0.792 60.535 61.300 0.046 0.000 1.093 186 I CB 2.510 40.421 38.000 -0.149 0.000 1.267 186 I HN 0.205 nan 8.210 nan 0.000 0.431 187 V N 6.226 126.271 119.914 0.219 0.000 2.472 187 V HA 0.650 4.779 4.120 0.014 0.000 0.290 187 V C -0.033 176.100 176.094 0.065 0.000 1.037 187 V CA 0.032 62.346 62.300 0.024 0.000 0.908 187 V CB 1.817 33.386 31.823 -0.424 0.000 0.985 187 V HN 0.875 nan 8.190 nan 0.000 0.454 188 S N 4.590 120.389 115.700 0.166 0.000 2.600 188 S HA 0.901 5.379 4.470 0.014 0.000 0.300 188 S C -0.515 174.132 174.600 0.078 0.000 1.087 188 S CA -0.230 58.081 58.200 0.185 0.000 0.965 188 S CB 1.994 65.470 63.200 0.459 0.000 1.089 188 S HN 1.337 nan 8.310 nan 0.000 0.496 189 S N 0.345 115.980 115.700 -0.107 0.000 2.599 189 S HA 0.882 5.361 4.470 0.014 0.000 0.287 189 S C -0.659 173.619 174.600 -0.536 0.000 1.105 189 S CA -0.679 57.357 58.200 -0.272 0.000 0.899 189 S CB 1.529 64.586 63.200 -0.238 0.000 1.100 189 S HN 1.339 nan 8.310 nan 0.000 0.482 190 S N -0.412 114.934 115.700 -0.589 0.000 2.570 190 S HA 0.492 4.970 4.470 0.014 0.000 0.270 190 S C -0.546 173.815 174.600 -0.399 0.000 1.149 190 S CA -0.722 57.115 58.200 -0.606 0.000 0.837 190 S CB 0.545 63.254 63.200 -0.818 0.000 1.124 190 S HN 0.692 nan 8.310 nan 0.000 0.465 191 Y N 1.224 121.486 120.300 -0.064 0.000 2.569 191 Y HA -0.087 4.472 4.550 0.014 0.000 0.293 191 Y C 2.014 177.905 175.900 -0.016 0.000 1.144 191 Y CA 1.096 59.185 58.100 -0.019 0.000 1.321 191 Y CB -0.165 38.299 38.460 0.006 0.000 0.982 191 Y HN 0.762 nan 8.280 nan 0.000 0.558 192 D N -0.959 119.480 120.400 0.065 0.000 2.378 192 D HA -0.010 4.638 4.640 0.014 0.000 0.227 192 D C 1.859 178.193 176.300 0.057 0.000 1.012 192 D CA 1.003 55.046 54.000 0.071 0.000 0.905 192 D CB -0.376 40.484 40.800 0.099 0.000 0.895 192 D HN 0.325 nan 8.370 nan 0.000 0.532 193 G N -0.492 108.325 108.800 0.028 0.000 2.175 193 G HA2 -0.226 3.742 3.960 0.014 0.000 0.244 193 G HA3 -0.226 3.742 3.960 0.014 0.000 0.244 193 G C -0.013 174.894 174.900 0.012 0.000 0.982 193 G CA 0.230 45.347 45.100 0.028 0.000 0.641 193 G HN 0.407 nan 8.290 nan 0.000 0.527 194 L N 0.213 121.446 121.223 0.016 0.000 2.322 194 L HA 0.634 4.982 4.340 0.014 0.000 0.279 194 L C 0.287 177.154 176.870 -0.005 0.000 1.036 194 L CA -1.083 53.775 54.840 0.030 0.000 0.807 194 L CB 1.914 44.060 42.059 0.145 0.000 1.226 194 L HN 0.148 nan 8.230 nan 0.000 0.433 195 C N 2.516 121.755 119.300 -0.103 0.000 2.303 195 C HA 0.577 5.046 4.460 0.014 0.000 0.326 195 C C 0.298 175.200 174.990 -0.148 0.000 1.285 195 C CA -0.623 58.304 59.018 -0.153 0.000 1.675 195 C CB 0.785 28.307 27.740 -0.362 0.000 2.289 195 C HN 0.766 nan 8.230 nan 0.000 0.512 196 R N 2.379 122.844 120.500 -0.058 0.000 2.740 196 R HA 0.748 5.097 4.340 0.014 0.000 0.282 196 R C -1.511 174.593 176.300 -0.326 0.000 0.969 196 R CA -0.690 55.246 56.100 -0.273 0.000 0.918 196 R CB 1.809 31.862 30.300 -0.412 0.000 1.175 196 R HN 0.504 nan 8.270 nan 0.000 0.464 197 I N 1.529 121.824 120.570 -0.459 0.000 2.406 197 I HA 0.348 4.527 4.170 0.014 0.000 0.290 197 I C -1.039 174.817 176.117 -0.435 0.000 0.999 197 I CA -0.250 60.901 61.300 -0.247 0.000 1.124 197 I CB 1.113 39.138 38.000 0.040 0.000 1.289 197 I HN 0.397 nan 8.210 nan 0.000 0.441 198 W N 4.209 125.512 121.300 0.005 0.000 2.666 198 W HA 0.401 5.069 4.660 0.014 0.000 0.334 198 W C 0.063 176.584 176.519 0.003 0.000 1.051 198 W CA -0.638 56.700 57.345 -0.013 0.000 1.224 198 W CB 0.877 30.308 29.460 -0.049 0.000 1.405 198 W HN 0.353 nan 8.180 nan 0.000 0.513 199 D N 1.638 122.175 120.400 0.229 0.000 2.339 199 D HA 0.028 4.676 4.640 0.014 0.000 0.256 199 D C 0.958 177.350 176.300 0.154 0.000 1.214 199 D CA 0.456 54.546 54.000 0.150 0.000 0.877 199 D CB 1.435 42.299 40.800 0.106 0.000 1.111 199 D HN 0.395 nan 8.370 nan 0.000 0.478 200 T N 3.243 117.881 114.554 0.140 0.000 2.720 200 T HA -0.175 4.183 4.350 0.014 0.000 0.268 200 T C 1.741 176.498 174.700 0.095 0.000 1.037 200 T CA 1.637 63.824 62.100 0.145 0.000 1.144 200 T CB 0.051 69.055 68.868 0.228 0.000 0.864 200 T HN 0.598 nan 8.240 nan 0.000 0.444 201 A N 1.428 124.293 122.820 0.075 0.000 1.897 201 A HA -0.013 4.315 4.320 0.014 0.000 0.215 201 A C 2.550 180.155 177.584 0.036 0.000 1.181 201 A CA 1.851 53.916 52.037 0.046 0.000 0.620 201 A CB -0.575 18.447 19.000 0.036 0.000 0.821 201 A HN 0.583 nan 8.150 nan 0.000 0.443 202 S N -2.531 113.199 115.700 0.049 0.000 2.470 202 S HA 0.379 4.857 4.470 0.014 0.000 0.222 202 S C 1.542 176.175 174.600 0.054 0.000 1.024 202 S CA 1.234 59.460 58.200 0.043 0.000 0.931 202 S CB -0.056 63.172 63.200 0.046 0.000 0.791 202 S HN 1.920 nan 8.310 nan 0.000 0.513 203 G N 1.031 109.884 108.800 0.088 0.000 2.159 203 G HA2 -0.316 3.652 3.960 0.014 0.000 0.256 203 G HA3 -0.316 3.652 3.960 0.014 0.000 0.256 203 G C -0.116 174.936 174.900 0.253 0.000 0.977 203 G CA 0.353 45.524 45.100 0.117 0.000 0.652 203 G HN 0.794 nan 8.290 nan 0.000 0.531 204 Q N -0.126 119.791 119.800 0.195 0.000 2.364 204 Q HA 0.367 4.716 4.340 0.014 0.000 0.267 204 Q C 0.721 176.822 176.000 0.168 0.000 0.999 204 Q CA -0.158 55.744 55.803 0.165 0.000 0.886 204 Q CB 0.564 29.343 28.738 0.069 0.000 1.243 204 Q HN 0.530 nan 8.270 nan 0.000 0.415 205 C N 6.679 125.976 119.300 -0.005 0.000 2.492 205 C HA 0.196 4.664 4.460 0.014 0.000 0.362 205 C C 1.452 176.236 174.990 -0.343 0.000 1.207 205 C CA -0.473 58.207 59.018 -0.563 0.000 1.626 205 C CB -1.669 25.654 27.740 -0.696 0.000 2.239 205 C HN 0.983 nan 8.230 nan 0.000 0.547 206 L N 3.968 125.010 121.223 -0.302 0.000 2.162 206 L HA 0.176 4.525 4.340 0.014 0.000 0.205 206 L C 1.172 177.951 176.870 -0.153 0.000 1.086 206 L CA 1.102 55.859 54.840 -0.139 0.000 0.778 206 L CB -0.342 41.706 42.059 -0.018 0.000 0.928 206 L HN 0.604 nan 8.230 nan 0.000 0.446 207 K N -0.570 119.696 120.400 -0.223 0.000 2.527 207 K HA 0.451 4.779 4.320 0.014 0.000 0.260 207 K C -1.218 175.220 176.600 -0.270 0.000 0.937 207 K CA -0.450 55.724 56.287 -0.188 0.000 0.826 207 K CB 2.562 35.008 32.500 -0.091 0.000 1.359 207 K HN -0.295 nan 8.250 nan 0.000 0.434 208 T N 2.344 116.762 114.554 -0.225 0.000 2.840 208 T HA 0.401 4.759 4.350 0.014 0.000 0.287 208 T C -0.402 174.161 174.700 -0.229 0.000 0.991 208 T CA -0.674 61.289 62.100 -0.228 0.000 0.964 208 T CB 0.602 69.360 68.868 -0.183 0.000 0.954 208 T HN 0.265 nan 8.240 nan 0.000 0.438 209 L N 4.629 125.647 121.223 -0.341 0.000 2.276 209 L HA 0.606 4.954 4.340 0.014 0.000 0.286 209 L C -0.476 176.163 176.870 -0.385 0.000 1.061 209 L CA -0.866 53.648 54.840 -0.543 0.000 0.807 209 L CB 0.694 42.041 42.059 -1.187 0.000 1.177 209 L HN 0.374 nan 8.230 nan 0.000 0.429 210 I N 2.517 123.010 120.570 -0.128 0.000 2.569 210 I HA 0.177 4.355 4.170 0.014 0.000 0.290 210 I C -0.599 175.717 176.117 0.332 0.000 1.088 210 I CA -0.242 61.108 61.300 0.082 0.000 1.047 210 I CB 2.043 40.067 38.000 0.039 0.000 1.237 210 I HN 0.525 nan 8.210 nan 0.000 0.421 211 D N 3.806 124.418 120.400 0.353 0.000 3.035 211 D HA 0.184 4.832 4.640 0.014 0.000 0.290 211 D C 0.407 176.777 176.300 0.117 0.000 1.360 211 D CA 0.087 54.246 54.000 0.266 0.000 0.862 211 D CB -0.008 40.931 40.800 0.231 0.000 1.078 211 D HN 0.583 nan 8.370 nan 0.000 0.487 212 D N 0.402 120.859 120.400 0.095 0.000 3.059 212 D HA -0.206 4.442 4.640 0.014 0.000 0.220 212 D C -0.821 175.508 176.300 0.048 0.000 1.169 212 D CA 1.842 55.874 54.000 0.054 0.000 0.902 212 D CB -0.538 40.282 40.800 0.033 0.000 1.116 212 D HN 0.595 nan 8.370 nan 0.000 0.417 213 D N -1.976 118.462 120.400 0.063 0.000 2.851 213 D HA 0.299 4.947 4.640 0.014 0.000 0.339 213 D C -0.411 175.925 176.300 0.061 0.000 1.347 213 D CA -0.691 53.340 54.000 0.052 0.000 0.888 213 D CB -0.168 40.659 40.800 0.046 0.000 1.431 213 D HN -0.014 nan 8.370 nan 0.000 0.509 214 N N -0.531 118.201 118.700 0.053 0.000 2.475 214 N HA 0.164 4.912 4.740 0.014 0.000 0.272 214 N C -2.544 172.999 175.510 0.055 0.000 1.482 214 N CA -0.880 52.201 53.050 0.052 0.000 0.863 214 N CB 0.969 39.481 38.487 0.041 0.000 1.400 214 N HN 0.223 nan 8.380 nan 0.000 0.489 215 P HA 0.241 nan 4.420 nan 0.000 0.272 215 P C -2.792 174.553 177.300 0.074 0.000 1.223 215 P CA -0.767 62.370 63.100 0.061 0.000 0.784 215 P CB -0.047 31.688 31.700 0.058 0.000 0.923 216 P HA -0.022 nan 4.420 nan 0.000 0.264 216 P C -0.455 176.898 177.300 0.089 0.000 1.183 216 P CA 0.417 63.602 63.100 0.142 0.000 0.763 216 P CB 0.161 32.029 31.700 0.280 0.000 0.807 217 V N 3.206 123.109 119.914 -0.019 0.000 2.383 217 V HA 0.135 4.263 4.120 0.014 0.000 0.275 217 V C 1.236 177.211 176.094 -0.198 0.000 1.036 217 V CA 0.303 62.566 62.300 -0.061 0.000 0.889 217 V CB 0.923 32.690 31.823 -0.094 0.000 0.985 217 V HN 0.655 nan 8.190 nan 0.000 0.459 218 S N 3.464 119.148 115.700 -0.026 0.000 2.511 218 S HA 0.347 4.825 4.470 0.014 0.000 0.214 218 S C -0.175 174.537 174.600 0.187 0.000 0.997 218 S CA -0.093 58.116 58.200 0.015 0.000 0.908 218 S CB 0.197 63.531 63.200 0.223 0.000 0.803 218 S HN 0.623 nan 8.310 nan 0.000 0.504 219 F N 0.134 120.089 119.950 0.008 0.000 2.688 219 F HA 0.671 5.206 4.527 0.013 0.000 0.308 219 F C -1.800 174.007 175.800 0.012 0.000 1.117 219 F CA -0.882 57.151 58.000 0.054 0.000 0.976 219 F CB 1.663 40.767 39.000 0.172 0.000 1.291 219 F HN -0.067 nan 8.300 nan 0.000 0.439 220 V N 5.225 124.471 119.914 -1.114 0.000 3.048 220 V HA 0.795 4.924 4.120 0.014 0.000 0.303 220 V C -1.963 173.490 176.094 -1.070 0.000 1.214 220 V CA -0.458 61.336 62.300 -0.844 0.000 0.984 220 V CB 2.425 34.002 31.823 -0.409 0.000 1.054 220 V HN 1.023 nan 8.190 nan 0.000 0.430 221 K N 3.814 123.876 120.400 -0.564 0.000 2.568 221 K HA 0.544 4.873 4.320 0.014 0.000 0.273 221 K C -1.719 174.887 176.600 0.011 0.000 0.951 221 K CA -0.771 55.312 56.287 -0.341 0.000 0.854 221 K CB 1.505 33.742 32.500 -0.438 0.000 1.424 221 K HN 0.358 nan 8.250 nan 0.000 0.427 222 F N 1.931 122.077 119.950 0.327 0.000 2.459 222 F HA 0.138 4.674 4.527 0.016 0.000 0.346 222 F C 1.260 177.146 175.800 0.144 0.000 1.128 222 F CA 0.315 58.473 58.000 0.264 0.000 1.268 222 F CB 1.229 40.365 39.000 0.228 0.000 1.161 222 F HN 0.679 nan 8.300 nan 0.000 0.583 223 S N 2.470 118.282 115.700 0.187 0.000 2.584 223 S HA 0.155 4.633 4.470 0.014 0.000 0.270 223 S C -1.901 172.543 174.600 -0.260 0.000 1.346 223 S CA -1.067 56.837 58.200 -0.494 0.000 1.018 223 S CB 0.916 63.987 63.200 -0.214 0.000 0.899 223 S HN 0.391 nan 8.310 nan 0.000 0.542 224 P HA -0.156 nan 4.420 nan 0.000 0.216 224 P C 1.032 178.286 177.300 -0.077 0.000 1.150 224 P CA 1.546 64.567 63.100 -0.132 0.000 0.843 224 P CB -0.248 31.381 31.700 -0.119 0.000 0.787 225 N N -1.395 117.249 118.700 -0.093 0.000 2.467 225 N HA 0.032 4.780 4.740 0.014 0.000 0.184 225 N C 1.328 176.779 175.510 -0.098 0.000 1.106 225 N CA 1.093 54.096 53.050 -0.078 0.000 0.892 225 N CB -1.125 37.322 38.487 -0.066 0.000 0.969 225 N HN 0.204 nan 8.380 nan 0.000 0.454 226 G N 0.247 109.003 108.800 -0.074 0.000 2.179 226 G HA2 -0.386 3.583 3.960 0.014 0.000 0.260 226 G HA3 -0.386 3.583 3.960 0.014 0.000 0.260 226 G C 0.973 175.859 174.900 -0.023 0.000 0.977 226 G CA 0.656 45.714 45.100 -0.070 0.000 0.641 226 G HN 0.489 nan 8.290 nan 0.000 0.533 227 K N -1.026 119.261 120.400 -0.189 0.000 2.228 227 K HA 0.187 4.515 4.320 0.014 0.000 0.202 227 K C 0.586 177.036 176.600 -0.251 0.000 1.051 227 K CA 0.829 56.894 56.287 -0.370 0.000 0.960 227 K CB 0.071 32.042 32.500 -0.882 0.000 0.743 227 K HN 0.580 nan 8.250 nan 0.000 0.458 228 Y N -0.452 120.024 120.300 0.293 0.000 2.598 228 Y HA 0.487 5.046 4.550 0.015 0.000 0.340 228 Y C -0.155 175.937 175.900 0.321 0.000 1.038 228 Y CA -1.429 56.864 58.100 0.320 0.000 1.100 228 Y CB 1.592 40.234 38.460 0.303 0.000 1.281 228 Y HN -0.255 nan 8.280 nan 0.000 0.488 229 I N 2.509 123.363 120.570 0.473 0.000 2.436 229 I HA 0.252 4.430 4.170 0.014 0.000 0.289 229 I C -1.411 174.936 176.117 0.384 0.000 1.010 229 I CA -0.808 60.633 61.300 0.235 0.000 1.098 229 I CB 1.913 39.876 38.000 -0.063 0.000 1.266 229 I HN 0.299 nan 8.210 nan 0.000 0.434 230 L N 7.060 128.495 121.223 0.353 0.000 2.272 230 L HA 0.816 5.165 4.340 0.014 0.000 0.289 230 L C -0.332 176.664 176.870 0.210 0.000 1.032 230 L CA 0.008 55.026 54.840 0.296 0.000 0.810 230 L CB 1.062 43.227 42.059 0.176 0.000 1.205 230 L HN 0.685 nan 8.230 nan 0.000 0.422 231 A N 4.532 127.507 122.820 0.259 0.000 2.371 231 A HA 0.915 5.244 4.320 0.014 0.000 0.311 231 A C -0.818 176.910 177.584 0.241 0.000 1.068 231 A CA -0.209 51.957 52.037 0.214 0.000 0.744 231 A CB 1.332 20.462 19.000 0.215 0.000 1.239 231 A HN 1.012 nan 8.150 nan 0.000 0.435 232 A N 1.786 124.767 122.820 0.267 0.000 2.305 232 A HA 0.817 5.146 4.320 0.014 0.000 0.322 232 A C 0.315 178.005 177.584 0.177 0.000 1.187 232 A CA 0.075 52.251 52.037 0.232 0.000 0.825 232 A CB 0.375 19.542 19.000 0.278 0.000 1.164 232 A HN 1.518 nan 8.150 nan 0.000 0.498 233 T N -0.121 114.521 114.554 0.146 0.000 2.908 233 T HA 0.549 4.908 4.350 0.014 0.000 0.290 233 T C 0.100 174.856 174.700 0.092 0.000 1.034 233 T CA -0.676 61.492 62.100 0.114 0.000 1.010 233 T CB 1.028 69.959 68.868 0.105 0.000 1.068 233 T HN 0.373 nan 8.240 nan 0.000 0.481 234 L N 2.098 123.374 121.223 0.089 0.000 2.855 234 L HA 0.213 4.561 4.340 0.014 0.000 0.245 234 L C 0.394 177.274 176.870 0.016 0.000 1.276 234 L CA -0.018 54.857 54.840 0.059 0.000 1.118 234 L CB -0.774 41.332 42.059 0.079 0.000 1.444 234 L HN 0.772 nan 8.230 nan 0.000 0.440 235 D N -1.834 118.570 120.400 0.007 0.000 2.720 235 D HA 0.013 4.661 4.640 0.014 0.000 0.285 235 D C 0.114 176.378 176.300 -0.060 0.000 1.359 235 D CA -0.609 53.380 54.000 -0.018 0.000 0.818 235 D CB -0.137 40.664 40.800 0.002 0.000 1.108 235 D HN 0.075 nan 8.370 nan 0.000 0.474 236 N N -0.110 118.517 118.700 -0.121 0.000 2.754 236 N HA -0.129 4.619 4.740 0.014 0.000 0.248 236 N C -0.915 174.474 175.510 -0.202 0.000 1.093 236 N CA 1.128 53.995 53.050 -0.305 0.000 0.699 236 N CB -1.883 36.449 38.487 -0.258 0.000 1.016 236 N HN 0.384 nan 8.380 nan 0.000 0.552 237 T N 0.578 115.128 114.554 -0.005 0.000 2.921 237 T HA 0.611 4.969 4.350 0.014 0.000 0.297 237 T C 0.264 175.048 174.700 0.140 0.000 1.013 237 T CA -0.587 61.572 62.100 0.098 0.000 0.990 237 T CB 2.326 71.210 68.868 0.026 0.000 1.023 237 T HN 0.070 nan 8.240 nan 0.000 0.447 238 L N 2.787 124.058 121.223 0.079 0.000 2.325 238 L HA 0.631 4.979 4.340 0.014 0.000 0.278 238 L C 0.037 176.931 176.870 0.040 0.000 1.023 238 L CA -0.748 54.108 54.840 0.026 0.000 0.811 238 L CB 1.420 43.373 42.059 -0.176 0.000 1.249 238 L HN 0.394 nan 8.230 nan 0.000 0.431 239 K N 3.134 123.588 120.400 0.089 0.000 2.427 239 K HA 0.531 4.859 4.320 0.014 0.000 0.252 239 K C -1.563 175.089 176.600 0.088 0.000 0.931 239 K CA -0.886 55.391 56.287 -0.017 0.000 0.793 239 K CB 2.869 35.302 32.500 -0.112 0.000 1.211 239 K HN 0.223 nan 8.250 nan 0.000 0.426 240 L N 3.277 124.497 121.223 -0.005 0.000 2.280 240 L HA 0.456 4.804 4.340 0.014 0.000 0.287 240 L C -1.668 175.208 176.870 0.009 0.000 1.023 240 L CA -0.152 54.761 54.840 0.122 0.000 0.819 240 L CB 0.371 42.510 42.059 0.134 0.000 1.212 240 L HN 0.508 nan 8.230 nan 0.000 0.420 241 W N 3.586 124.967 121.300 0.135 0.000 2.496 241 W HA 0.338 5.007 4.660 0.014 0.000 0.327 241 W C 0.145 176.828 176.519 0.273 0.000 1.086 241 W CA -0.379 57.051 57.345 0.142 0.000 1.222 241 W CB 0.965 30.493 29.460 0.114 0.000 1.304 241 W HN 0.439 nan 8.180 nan 0.000 0.547 242 D N 2.421 123.108 120.400 0.478 0.000 2.325 242 D HA -0.072 4.576 4.640 0.014 0.000 0.251 242 D C 0.563 177.098 176.300 0.392 0.000 1.196 242 D CA -0.068 54.222 54.000 0.484 0.000 0.866 242 D CB 0.725 41.721 40.800 0.326 0.000 1.101 242 D HN 0.498 nan 8.370 nan 0.000 0.476 243 Y N 4.516 124.986 120.300 0.284 0.000 2.114 243 Y HA -0.213 4.347 4.550 0.017 0.000 0.284 243 Y C 2.424 178.405 175.900 0.136 0.000 1.143 243 Y CA 2.655 60.870 58.100 0.193 0.000 1.135 243 Y CB -0.559 38.038 38.460 0.227 0.000 0.980 243 Y HN 0.508 nan 8.280 nan 0.000 0.499 244 S N 0.415 116.032 115.700 -0.139 0.000 2.383 244 S HA -0.172 4.306 4.470 0.014 0.000 0.229 244 S C 1.943 176.434 174.600 -0.182 0.000 1.030 244 S CA 1.785 59.845 58.200 -0.233 0.000 1.002 244 S CB -0.403 62.787 63.200 -0.017 0.000 0.829 244 S HN 0.378 nan 8.310 nan 0.000 0.467 245 K N -0.351 120.020 120.400 -0.049 0.000 2.356 245 K HA 0.213 4.542 4.320 0.014 0.000 0.195 245 K C 1.219 177.829 176.600 0.016 0.000 1.037 245 K CA 0.691 56.976 56.287 -0.003 0.000 1.014 245 K CB -0.174 32.358 32.500 0.053 0.000 0.815 245 K HN 0.628 nan 8.250 nan 0.000 0.507 246 G N 2.687 111.507 108.800 0.034 0.000 2.246 246 G HA2 -0.284 3.685 3.960 0.014 0.000 0.273 246 G HA3 -0.284 3.685 3.960 0.014 0.000 0.273 246 G C -0.318 174.778 174.900 0.327 0.000 1.055 246 G CA 0.482 45.651 45.100 0.116 0.000 0.851 246 G HN 0.260 nan 8.290 nan 0.000 0.500 247 K N -1.036 119.576 120.400 0.353 0.000 2.426 247 K HA 0.507 4.835 4.320 0.014 0.000 0.251 247 K C -0.068 176.539 176.600 0.012 0.000 0.941 247 K CA -0.766 55.647 56.287 0.209 0.000 0.808 247 K CB 2.347 34.891 32.500 0.074 0.000 1.265 247 K HN 0.253 nan 8.250 nan 0.000 0.432 248 C N 4.170 123.172 119.300 -0.497 0.000 2.576 248 C HA 0.244 4.713 4.460 0.014 0.000 0.401 248 C C 1.609 176.369 174.990 -0.385 0.000 1.314 248 C CA -0.350 58.175 59.018 -0.822 0.000 1.855 248 C CB -1.309 25.768 27.740 -1.104 0.000 2.537 248 C HN 0.834 nan 8.230 nan 0.000 0.578 249 L N 3.812 124.859 121.223 -0.293 0.000 2.286 249 L HA 0.276 4.625 4.340 0.014 0.000 0.203 249 L C 1.016 177.740 176.870 -0.244 0.000 1.068 249 L CA 0.854 55.576 54.840 -0.198 0.000 0.811 249 L CB -0.319 41.650 42.059 -0.150 0.000 0.989 249 L HN 0.634 nan 8.230 nan 0.000 0.467 250 K N -0.278 119.935 120.400 -0.311 0.000 2.527 250 K HA 0.432 4.760 4.320 0.014 0.000 0.260 250 K C -0.935 175.340 176.600 -0.541 0.000 0.937 250 K CA -0.482 55.554 56.287 -0.417 0.000 0.826 250 K CB 2.539 34.791 32.500 -0.414 0.000 1.359 250 K HN -0.104 nan 8.250 nan 0.000 0.434 251 T N -1.255 112.908 114.554 -0.651 0.000 2.893 251 T HA 0.581 4.939 4.350 0.014 0.000 0.291 251 T C -1.142 173.016 174.700 -0.905 0.000 1.028 251 T CA -0.704 61.035 62.100 -0.602 0.000 0.995 251 T CB 0.568 69.238 68.868 -0.330 0.000 1.051 251 T HN 0.389 nan 8.240 nan 0.000 0.470 252 Y N 1.515 121.569 120.300 -0.410 0.000 2.328 252 Y HA 0.621 5.180 4.550 0.014 0.000 0.336 252 Y C 0.917 176.550 175.900 -0.445 0.000 0.960 252 Y CA -0.723 56.929 58.100 -0.747 0.000 1.134 252 Y CB 2.134 39.651 38.460 -1.571 0.000 1.166 252 Y HN 1.071 nan 8.280 nan 0.000 0.464 253 T N -1.601 112.995 114.554 0.070 0.000 2.865 253 T HA 0.775 5.134 4.350 0.014 0.000 0.294 253 T C 0.575 175.609 174.700 0.558 0.000 1.119 253 T CA -0.395 61.885 62.100 0.300 0.000 1.007 253 T CB 1.857 70.799 68.868 0.123 0.000 1.225 253 T HN 1.008 nan 8.240 nan 0.000 0.515 254 G N 0.491 109.521 108.800 0.384 0.000 2.380 254 G HA2 -0.084 3.885 3.960 0.014 0.000 0.197 254 G HA3 -0.084 3.885 3.960 0.014 0.000 0.197 254 G C -0.004 174.924 174.900 0.046 0.000 1.001 254 G CA 0.224 45.489 45.100 0.276 0.000 0.668 254 G HN 1.383 nan 8.290 nan 0.000 0.483 255 H N -0.003 118.864 119.070 -0.339 0.000 2.497 255 H HA 0.859 5.423 4.556 0.014 0.000 0.331 255 H C -0.136 175.044 175.328 -0.246 0.000 1.457 255 H CA -0.736 54.846 56.048 -0.777 0.000 1.459 255 H CB 1.085 30.327 29.762 -0.866 0.000 1.728 255 H HN 0.104 nan 8.280 nan 0.000 0.691 256 K N 0.519 120.745 120.400 -0.289 0.000 2.413 256 K HA 0.242 4.570 4.320 0.014 0.000 0.257 256 K C -1.185 175.310 176.600 -0.175 0.000 0.946 256 K CA -0.647 55.511 56.287 -0.214 0.000 0.823 256 K CB 1.348 33.814 32.500 -0.057 0.000 1.109 256 K HN 0.720 nan 8.250 nan 0.000 0.427 257 N N 3.120 121.696 118.700 -0.207 0.000 2.793 257 N HA 0.054 4.803 4.740 0.014 0.000 0.251 257 N C -0.783 174.693 175.510 -0.058 0.000 1.308 257 N CA 0.056 53.062 53.050 -0.073 0.000 0.781 257 N CB 0.901 39.373 38.487 -0.025 0.000 1.439 257 N HN 0.596 nan 8.380 nan 0.000 0.562 258 E N 1.354 121.531 120.200 -0.037 0.000 2.572 258 E HA 0.091 4.449 4.350 0.014 0.000 0.220 258 E C 0.899 177.451 176.600 -0.080 0.000 0.945 258 E CA 0.089 56.460 56.400 -0.048 0.000 1.070 258 E CB 0.977 30.645 29.700 -0.053 0.000 1.090 258 E HN 0.458 nan 8.360 nan 0.000 0.506 259 K N -0.504 119.823 120.400 -0.123 0.000 2.585 259 K HA 0.147 4.475 4.320 0.014 0.000 0.198 259 K C -0.327 176.051 176.600 -0.370 0.000 1.403 259 K CA 0.016 56.104 56.287 -0.331 0.000 1.021 259 K CB 0.575 32.719 32.500 -0.595 0.000 1.558 259 K HN -0.109 nan 8.250 nan 0.000 0.524 260 Y N 0.430 120.716 120.300 -0.024 0.000 2.403 260 Y HA 0.267 4.825 4.550 0.013 0.000 0.323 260 Y C -0.015 175.888 175.900 0.006 0.000 1.226 260 Y CA -1.071 57.006 58.100 -0.038 0.000 1.235 260 Y CB 1.357 39.770 38.460 -0.078 0.000 1.248 260 Y HN 0.033 nan 8.280 nan 0.000 0.489 261 C N 5.414 124.820 119.300 0.177 0.000 2.311 261 C HA 0.467 4.936 4.460 0.014 0.000 0.357 261 C C -0.230 174.728 174.990 -0.054 0.000 1.086 261 C CA -0.727 58.379 59.018 0.147 0.000 1.486 261 C CB -2.901 24.947 27.740 0.180 0.000 1.974 261 C HN 0.531 nan 8.230 nan 0.000 0.508 262 I N 7.100 127.653 120.570 -0.027 0.000 2.330 262 I HA 0.344 4.523 4.170 0.014 0.000 0.289 262 I C 0.210 176.209 176.117 -0.197 0.000 1.001 262 I CA -0.265 60.910 61.300 -0.208 0.000 1.193 262 I CB 0.706 38.665 38.000 -0.068 0.000 1.345 262 I HN 0.488 nan 8.210 nan 0.000 0.461 263 F N 4.424 124.160 119.950 -0.356 0.000 2.485 263 F HA 0.510 5.047 4.527 0.017 0.000 0.327 263 F C 0.932 176.268 175.800 -0.773 0.000 1.203 263 F CA -0.705 56.690 58.000 -1.008 0.000 1.295 263 F CB 0.552 39.033 39.000 -0.865 0.000 1.191 263 F HN 0.442 nan 8.300 nan 0.000 0.588 264 A N 1.399 123.722 122.820 -0.828 0.000 2.413 264 A HA 0.629 4.957 4.320 0.014 0.000 0.307 264 A C -1.132 176.349 177.584 -0.172 0.000 1.087 264 A CA -0.979 50.878 52.037 -0.300 0.000 0.750 264 A CB 1.242 20.137 19.000 -0.175 0.000 1.296 264 A HN 0.722 nan 8.150 nan 0.000 0.423 265 N N 0.200 118.847 118.700 -0.089 0.000 2.272 265 N HA 0.535 5.283 4.740 0.014 0.000 0.305 265 N C -1.672 173.807 175.510 -0.051 0.000 1.103 265 N CA -0.230 52.843 53.050 0.037 0.000 0.791 265 N CB 1.338 39.899 38.487 0.122 0.000 1.356 265 N HN 0.451 nan 8.380 nan 0.000 0.486 266 F N 0.550 120.579 119.950 0.133 0.000 2.404 266 F HA 0.188 4.724 4.527 0.015 0.000 0.358 266 F C 1.360 177.244 175.800 0.141 0.000 1.120 266 F CA -0.390 57.686 58.000 0.126 0.000 1.144 266 F CB 0.980 40.059 39.000 0.132 0.000 1.133 266 F HN 0.224 nan 8.300 nan 0.000 0.495 267 S N 2.967 118.846 115.700 0.299 0.000 2.475 267 S HA 0.450 4.929 4.470 0.014 0.000 0.281 267 S C 0.461 175.158 174.600 0.162 0.000 1.198 267 S CA -0.588 57.777 58.200 0.274 0.000 1.063 267 S CB 0.682 64.131 63.200 0.414 0.000 0.972 267 S HN 0.596 nan 8.310 nan 0.000 0.486 268 V N 2.521 122.517 119.914 0.137 0.000 3.382 268 V HA 0.217 4.346 4.120 0.014 0.000 0.296 268 V C 1.459 177.576 176.094 0.038 0.000 1.529 268 V CA 0.508 62.847 62.300 0.065 0.000 1.048 268 V CB -0.496 31.379 31.823 0.087 0.000 0.878 268 V HN 0.829 nan 8.190 nan 0.000 0.442 269 T N -1.951 112.649 114.554 0.076 0.000 2.942 269 T HA 0.362 4.720 4.350 0.014 0.000 0.265 269 T C 1.293 176.018 174.700 0.042 0.000 1.062 269 T CA 1.338 63.483 62.100 0.076 0.000 1.139 269 T CB 0.140 69.083 68.868 0.126 0.000 0.883 269 T HN 0.765 nan 8.240 nan 0.000 0.468 270 G N 0.843 109.657 108.800 0.023 0.000 3.267 270 G HA2 0.570 4.538 3.960 0.014 0.000 0.200 270 G HA3 0.570 4.538 3.960 0.014 0.000 0.200 270 G C 0.414 175.197 174.900 -0.195 0.000 1.603 270 G CA -0.246 44.846 45.100 -0.013 0.000 0.753 270 G HN 0.573 nan 8.290 nan 0.000 0.755 271 G N 0.187 108.771 108.800 -0.360 0.000 2.554 271 G HA2 0.421 4.389 3.960 0.014 0.000 0.238 271 G HA3 0.421 4.389 3.960 0.014 0.000 0.238 271 G C -0.354 173.695 174.900 -1.417 0.000 1.259 271 G CA -0.291 44.201 45.100 -1.014 0.000 0.843 271 G HN 0.202 nan 8.290 nan 0.000 0.582 272 K N 1.466 121.269 120.400 -0.995 0.000 2.250 272 K HA 0.169 4.497 4.320 0.014 0.000 0.285 272 K C -0.693 175.710 176.600 -0.328 0.000 1.097 272 K CA 0.064 56.053 56.287 -0.498 0.000 0.913 272 K CB 0.595 32.997 32.500 -0.162 0.000 1.179 272 K HN 0.550 nan 8.250 nan 0.000 0.462 273 W N 2.916 124.295 121.300 0.131 0.000 2.655 273 W HA 0.502 5.170 4.660 0.014 0.000 0.358 273 W C 0.188 176.715 176.519 0.013 0.000 1.100 273 W CA -1.228 56.171 57.345 0.091 0.000 1.195 273 W CB 0.949 30.465 29.460 0.093 0.000 1.403 273 W HN 0.103 nan 8.180 nan 0.000 0.589 274 I N 2.444 123.134 120.570 0.201 0.000 2.377 274 I HA 0.410 4.588 4.170 0.014 0.000 0.293 274 I C -0.394 175.818 176.117 0.158 0.000 0.987 274 I CA -1.015 60.243 61.300 -0.070 0.000 1.185 274 I CB 1.119 38.762 38.000 -0.594 0.000 1.341 274 I HN 0.122 nan 8.210 nan 0.000 0.455 275 V N 4.749 124.703 119.914 0.067 0.000 2.604 275 V HA 0.672 4.800 4.120 0.014 0.000 0.305 275 V C -0.132 175.993 176.094 0.051 0.000 1.043 275 V CA -0.453 61.882 62.300 0.058 0.000 0.888 275 V CB 2.127 33.947 31.823 -0.006 0.000 0.995 275 V HN 0.866 nan 8.190 nan 0.000 0.429 276 S N 2.127 117.874 115.700 0.079 0.000 2.550 276 S HA 0.749 5.228 4.470 0.014 0.000 0.270 276 S C -0.009 174.605 174.600 0.023 0.000 1.145 276 S CA 0.084 58.307 58.200 0.039 0.000 0.852 276 S CB 1.757 65.002 63.200 0.075 0.000 1.119 276 S HN 1.214 nan 8.310 nan 0.000 0.465 277 G N 1.173 109.962 108.800 -0.018 0.000 2.653 277 G HA2 0.553 4.521 3.960 0.014 0.000 0.265 277 G HA3 0.553 4.521 3.960 0.014 0.000 0.265 277 G C -0.303 174.647 174.900 0.084 0.000 1.237 277 G CA 0.048 45.143 45.100 -0.007 0.000 0.946 277 G HN 1.068 nan 8.290 nan 0.000 0.522 278 S N -2.104 113.647 115.700 0.084 0.000 2.552 278 S HA 0.265 4.743 4.470 0.014 0.000 0.272 278 S C 0.096 174.741 174.600 0.075 0.000 1.150 278 S CA -0.526 57.751 58.200 0.128 0.000 0.849 278 S CB 1.581 64.914 63.200 0.222 0.000 1.113 278 S HN 0.583 nan 8.310 nan 0.000 0.458 279 E N 0.715 120.957 120.200 0.070 0.000 2.502 279 E HA 0.012 4.370 4.350 0.014 0.000 0.194 279 E C -0.004 176.631 176.600 0.060 0.000 1.062 279 E CA 0.447 56.887 56.400 0.066 0.000 0.867 279 E CB 0.065 29.826 29.700 0.103 0.000 0.888 279 E HN 0.616 nan 8.360 nan 0.000 0.510 280 D N -0.504 119.947 120.400 0.084 0.000 2.388 280 D HA -0.010 4.638 4.640 0.014 0.000 0.221 280 D C -0.136 176.212 176.300 0.081 0.000 1.133 280 D CA -0.309 53.743 54.000 0.087 0.000 0.831 280 D CB -0.025 40.846 40.800 0.118 0.000 0.962 280 D HN -0.133 nan 8.370 nan 0.000 0.502 281 N N -1.002 117.737 118.700 0.066 0.000 2.925 281 N HA -0.138 4.611 4.740 0.014 0.000 0.244 281 N C -1.011 174.547 175.510 0.080 0.000 1.000 281 N CA 0.382 53.468 53.050 0.060 0.000 0.895 281 N CB -1.286 37.238 38.487 0.062 0.000 1.119 281 N HN 0.267 nan 8.380 nan 0.000 0.569 282 L N 0.350 121.618 121.223 0.076 0.000 2.330 282 L HA 0.599 4.947 4.340 0.014 0.000 0.271 282 L C 0.314 177.175 176.870 -0.015 0.000 1.013 282 L CA -1.185 53.640 54.840 -0.025 0.000 0.816 282 L CB 1.902 43.860 42.059 -0.169 0.000 1.287 282 L HN -0.104 nan 8.230 nan 0.000 0.435 283 V N 2.600 122.397 119.914 -0.195 0.000 2.432 283 V HA 0.313 4.441 4.120 0.014 0.000 0.275 283 V C -0.652 175.222 176.094 -0.365 0.000 1.043 283 V CA -0.567 61.594 62.300 -0.231 0.000 0.925 283 V CB 0.781 32.350 31.823 -0.424 0.000 0.985 283 V HN 0.459 nan 8.190 nan 0.000 0.466 284 Y N 4.679 124.736 120.300 -0.406 0.000 2.342 284 Y HA 0.650 5.208 4.550 0.013 0.000 0.334 284 Y C 0.269 175.752 175.900 -0.696 0.000 1.067 284 Y CA -0.624 57.068 58.100 -0.679 0.000 1.128 284 Y CB 1.694 39.540 38.460 -1.023 0.000 1.200 284 Y HN 0.433 nan 8.280 nan 0.000 0.464 285 I N 3.208 123.403 120.570 -0.626 0.000 2.447 285 I HA 0.250 4.429 4.170 0.014 0.000 0.287 285 I C -1.052 174.833 176.117 -0.386 0.000 1.023 285 I CA -0.724 60.330 61.300 -0.409 0.000 1.083 285 I CB 1.318 39.028 38.000 -0.484 0.000 1.245 285 I HN 0.468 nan 8.210 nan 0.000 0.434 286 W N 3.769 125.032 121.300 -0.062 0.000 2.639 286 W HA 0.309 4.977 4.660 0.013 0.000 0.347 286 W C 0.197 176.839 176.519 0.204 0.000 1.067 286 W CA -0.626 56.749 57.345 0.050 0.000 1.218 286 W CB 1.563 31.077 29.460 0.090 0.000 1.393 286 W HN 0.439 nan 8.180 nan 0.000 0.557 287 N N 2.855 121.871 118.700 0.526 0.000 2.452 287 N HA -0.031 4.718 4.740 0.014 0.000 0.266 287 N C 0.777 176.570 175.510 0.472 0.000 1.175 287 N CA 0.166 53.566 53.050 0.583 0.000 0.945 287 N CB 1.054 39.810 38.487 0.448 0.000 1.063 287 N HN 0.537 nan 8.380 nan 0.000 0.472 288 L N 3.788 125.228 121.223 0.362 0.000 2.042 288 L HA -0.211 4.137 4.340 0.014 0.000 0.210 288 L C 2.009 179.071 176.870 0.319 0.000 1.076 288 L CA 1.381 56.392 54.840 0.285 0.000 0.749 288 L CB -0.030 42.138 42.059 0.182 0.000 0.893 288 L HN 0.582 nan 8.230 nan 0.000 0.432 289 Q N -0.588 119.342 119.800 0.216 0.000 2.049 289 Q HA -0.146 4.202 4.340 0.014 0.000 0.198 289 Q C 2.264 178.339 176.000 0.126 0.000 0.971 289 Q CA 2.260 58.147 55.803 0.140 0.000 0.833 289 Q CB -0.585 28.214 28.738 0.102 0.000 0.896 289 Q HN 0.695 nan 8.270 nan 0.000 0.434 290 T N -2.885 111.770 114.554 0.168 0.000 3.057 290 T HA 0.117 4.476 4.350 0.014 0.000 0.254 290 T C 0.618 175.397 174.700 0.132 0.000 1.094 290 T CA 0.561 62.739 62.100 0.130 0.000 1.088 290 T CB 0.224 69.176 68.868 0.140 0.000 0.934 290 T HN 0.322 nan 8.240 nan 0.000 0.497 291 K N 0.361 120.902 120.400 0.234 0.000 3.500 291 K HA -0.151 4.178 4.320 0.014 0.000 0.313 291 K C -0.424 176.409 176.600 0.389 0.000 1.338 291 K CA 1.045 57.477 56.287 0.241 0.000 0.963 291 K CB -1.775 30.638 32.500 -0.145 0.000 1.267 291 K HN 0.622 nan 8.250 nan 0.000 0.448 292 E N 0.979 121.376 120.200 0.330 0.000 2.354 292 E HA 0.240 4.598 4.350 0.014 0.000 0.269 292 E C 0.155 176.933 176.600 0.297 0.000 1.036 292 E CA -0.354 56.213 56.400 0.279 0.000 0.876 292 E CB 0.769 30.568 29.700 0.166 0.000 1.009 292 E HN 0.129 nan 8.360 nan 0.000 0.416 293 I N 2.879 123.533 120.570 0.139 0.000 2.556 293 I HA -0.083 4.095 4.170 0.014 0.000 0.284 293 I C 1.226 177.256 176.117 -0.144 0.000 1.114 293 I CA 0.070 61.267 61.300 -0.171 0.000 1.418 293 I CB 0.645 38.498 38.000 -0.245 0.000 1.394 293 I HN 0.466 nan 8.210 nan 0.000 0.552 294 V N 1.862 121.631 119.914 -0.242 0.000 3.635 294 V HA 0.317 4.445 4.120 0.014 0.000 0.266 294 V C 0.315 176.209 176.094 -0.334 0.000 1.316 294 V CA 0.198 62.340 62.300 -0.264 0.000 1.060 294 V CB 0.050 31.660 31.823 -0.357 0.000 0.820 294 V HN 0.857 nan 8.190 nan 0.000 0.447 295 Q N 0.209 119.765 119.800 -0.408 0.000 2.479 295 Q HA 0.499 4.848 4.340 0.014 0.000 0.276 295 Q C -1.897 173.797 176.000 -0.510 0.000 0.989 295 Q CA -0.626 54.941 55.803 -0.394 0.000 0.864 295 Q CB 2.655 31.183 28.738 -0.350 0.000 1.444 295 Q HN 0.472 nan 8.270 nan 0.000 0.388 296 K N 2.864 122.966 120.400 -0.497 0.000 2.376 296 K HA 0.504 4.832 4.320 0.014 0.000 0.257 296 K C -1.042 175.261 176.600 -0.495 0.000 0.939 296 K CA -0.503 55.405 56.287 -0.632 0.000 0.809 296 K CB 1.470 33.547 32.500 -0.706 0.000 1.121 296 K HN 0.445 nan 8.250 nan 0.000 0.425 297 L N 3.177 124.056 121.223 -0.573 0.000 2.257 297 L HA 0.344 4.692 4.340 0.014 0.000 0.290 297 L C -0.001 176.633 176.870 -0.394 0.000 1.044 297 L CA -0.556 53.891 54.840 -0.656 0.000 0.810 297 L CB 1.033 42.294 42.059 -1.330 0.000 1.193 297 L HN 0.549 nan 8.230 nan 0.000 0.425 298 Q N 1.808 121.516 119.800 -0.153 0.000 2.282 298 Q HA 0.584 4.932 4.340 0.014 0.000 0.260 298 Q C 0.370 176.480 176.000 0.184 0.000 0.964 298 Q CA 0.270 56.073 55.803 -0.000 0.000 0.880 298 Q CB 1.895 30.615 28.738 -0.029 0.000 1.286 298 Q HN 0.860 nan 8.270 nan 0.000 0.445 299 G N 2.412 111.294 108.800 0.137 0.000 3.758 299 G HA2 -0.090 3.878 3.960 0.014 0.000 0.206 299 G HA3 -0.090 3.878 3.960 0.014 0.000 0.206 299 G C -0.215 174.672 174.900 -0.022 0.000 0.946 299 G CA -0.504 44.634 45.100 0.062 0.000 0.885 299 G HN 0.645 nan 8.290 nan 0.000 0.392 300 H N 1.321 120.466 119.070 0.125 0.000 2.757 300 H HA 0.385 4.949 4.556 0.014 0.000 0.370 300 H C 1.316 176.658 175.328 0.024 0.000 1.172 300 H CA 1.412 57.496 56.048 0.060 0.000 1.426 300 H CB 1.518 31.315 29.762 0.060 0.000 1.438 300 H HN 0.303 nan 8.280 nan 0.000 0.612 301 T N -1.851 112.794 114.554 0.151 0.000 3.132 301 T HA 0.157 4.515 4.350 0.014 0.000 0.274 301 T C 0.096 174.820 174.700 0.040 0.000 1.011 301 T CA -0.396 61.745 62.100 0.069 0.000 0.899 301 T CB 0.373 69.265 68.868 0.041 0.000 1.089 301 T HN 0.438 nan 8.240 nan 0.000 0.543 302 D N -0.017 120.402 120.400 0.033 0.000 2.643 302 D HA 0.379 5.027 4.640 0.014 0.000 0.283 302 D C -0.667 175.588 176.300 -0.075 0.000 1.242 302 D CA -0.706 53.276 54.000 -0.031 0.000 0.863 302 D CB 2.034 42.797 40.800 -0.062 0.000 1.382 302 D HN -0.050 nan 8.370 nan 0.000 0.444 303 V N 1.015 120.852 119.914 -0.129 0.000 2.681 303 V HA 0.004 4.133 4.120 0.014 0.000 0.306 303 V C 0.356 176.308 176.094 -0.237 0.000 1.077 303 V CA 0.085 62.281 62.300 -0.173 0.000 1.224 303 V CB 0.555 32.190 31.823 -0.314 0.000 0.879 303 V HN 0.310 nan 8.190 nan 0.000 0.494 304 V N 7.329 127.130 119.914 -0.188 0.000 2.356 304 V HA 0.102 4.230 4.120 0.014 0.000 0.258 304 V C 0.969 176.919 176.094 -0.239 0.000 1.065 304 V CA 0.077 62.226 62.300 -0.252 0.000 0.935 304 V CB 0.623 32.353 31.823 -0.156 0.000 1.061 304 V HN 0.826 nan 8.190 nan 0.000 0.484 305 I N 4.068 124.452 120.570 -0.310 0.000 2.617 305 I HA 0.087 4.265 4.170 0.014 0.000 0.256 305 I C 1.016 176.901 176.117 -0.386 0.000 1.167 305 I CA 1.171 62.270 61.300 -0.336 0.000 1.469 305 I CB 0.422 38.203 38.000 -0.364 0.000 1.098 305 I HN 0.608 nan 8.210 nan 0.000 0.436 306 S N -1.353 114.149 115.700 -0.329 0.000 2.537 306 S HA 0.690 5.168 4.470 0.014 0.000 0.270 306 S C -0.577 173.931 174.600 -0.153 0.000 1.142 306 S CA -0.138 57.859 58.200 -0.338 0.000 0.870 306 S CB 1.033 64.024 63.200 -0.349 0.000 1.112 306 S HN 0.355 nan 8.310 nan 0.000 0.466 307 T N 0.359 114.869 114.554 -0.072 0.000 2.896 307 T HA 0.929 5.288 4.350 0.014 0.000 0.297 307 T C -0.719 174.041 174.700 0.099 0.000 1.108 307 T CA -0.642 61.466 62.100 0.013 0.000 1.004 307 T CB 1.507 70.368 68.868 -0.011 0.000 1.159 307 T HN 1.231 nan 8.240 nan 0.000 0.499 308 A N 0.355 123.263 122.820 0.146 0.000 2.572 308 A HA 0.726 5.054 4.320 0.014 0.000 0.295 308 A C -0.804 177.053 177.584 0.455 0.000 1.072 308 A CA -0.881 51.311 52.037 0.258 0.000 0.691 308 A CB 1.225 20.320 19.000 0.159 0.000 1.291 308 A HN 1.103 nan 8.150 nan 0.000 0.404 309 C N 1.021 120.601 119.300 0.467 0.000 2.351 309 C HA 0.595 5.063 4.460 0.014 0.000 0.326 309 C C 0.434 175.597 174.990 0.288 0.000 1.272 309 C CA -0.240 59.013 59.018 0.392 0.000 1.650 309 C CB 0.066 27.970 27.740 0.273 0.000 2.257 309 C HN 1.037 nan 8.230 nan 0.000 0.505 310 H N 5.233 124.189 119.070 -0.190 0.000 2.815 310 H HA 0.125 4.691 4.556 0.016 0.000 0.350 310 H C -1.160 174.049 175.328 -0.198 0.000 1.080 310 H CA -0.375 55.269 56.048 -0.673 0.000 1.433 310 H CB 1.064 30.328 29.762 -0.829 0.000 1.432 310 H HN 0.447 nan 8.280 nan 0.000 0.592 311 P HA -0.110 nan 4.420 nan 0.000 0.223 311 P C 0.647 177.948 177.300 0.002 0.000 1.151 311 P CA 1.684 64.683 63.100 -0.169 0.000 0.787 311 P CB 0.478 32.037 31.700 -0.235 0.000 0.788 312 T N -5.901 108.764 114.554 0.185 0.000 3.010 312 T HA 0.170 4.528 4.350 0.014 0.000 0.252 312 T C 0.684 175.510 174.700 0.209 0.000 0.963 312 T CA -0.159 62.061 62.100 0.200 0.000 0.952 312 T CB 0.128 69.095 68.868 0.164 0.000 1.182 312 T HN -0.122 nan 8.240 nan 0.000 0.495 313 E N 2.493 122.861 120.200 0.280 0.000 2.222 313 E HA 0.380 4.738 4.350 0.014 0.000 0.272 313 E C -0.678 175.980 176.600 0.098 0.000 0.982 313 E CA -0.690 55.738 56.400 0.046 0.000 0.842 313 E CB 0.771 30.370 29.700 -0.168 0.000 1.144 313 E HN 0.223 nan 8.360 nan 0.000 0.397 314 N N 2.078 120.841 118.700 0.105 0.000 2.971 314 N HA 0.172 4.920 4.740 0.014 0.000 0.294 314 N C -0.440 175.259 175.510 0.314 0.000 1.210 314 N CA 0.336 53.512 53.050 0.210 0.000 1.157 314 N CB -0.219 38.316 38.487 0.079 0.000 1.450 314 N HN 0.297 nan 8.380 nan 0.000 0.527 315 I N 1.538 122.306 120.570 0.329 0.000 2.498 315 I HA 0.423 4.602 4.170 0.014 0.000 0.290 315 I C -0.146 176.207 176.117 0.395 0.000 1.032 315 I CA -0.683 60.829 61.300 0.355 0.000 1.073 315 I CB 2.042 40.080 38.000 0.064 0.000 1.251 315 I HN -0.034 nan 8.210 nan 0.000 0.426 316 I N 4.806 125.639 120.570 0.437 0.000 2.441 316 I HA 0.596 4.774 4.170 0.014 0.000 0.295 316 I C 0.060 176.505 176.117 0.546 0.000 0.994 316 I CA -0.525 60.986 61.300 0.350 0.000 1.144 316 I CB 2.022 39.963 38.000 -0.099 0.000 1.314 316 I HN 0.603 nan 8.210 nan 0.000 0.445 317 A N 4.609 127.726 122.820 0.495 0.000 2.305 317 A HA 0.777 5.105 4.320 0.014 0.000 0.322 317 A C -0.297 177.421 177.584 0.224 0.000 1.187 317 A CA -0.397 51.813 52.037 0.287 0.000 0.825 317 A CB 0.890 19.837 19.000 -0.089 0.000 1.164 317 A HN 0.699 nan 8.150 nan 0.000 0.498 318 S N 0.742 116.624 115.700 0.304 0.000 2.542 318 S HA 0.869 5.347 4.470 0.014 0.000 0.293 318 S C -0.484 174.193 174.600 0.128 0.000 1.089 318 S CA -0.140 58.203 58.200 0.239 0.000 0.961 318 S CB 1.843 65.320 63.200 0.461 0.000 1.062 318 S HN 1.935 nan 8.310 nan 0.000 0.483 319 A N 1.193 123.956 122.820 -0.096 0.000 2.371 319 A HA 0.932 5.260 4.320 0.014 0.000 0.311 319 A C -0.132 177.206 177.584 -0.411 0.000 1.068 319 A CA -0.663 51.255 52.037 -0.199 0.000 0.744 319 A CB 1.232 20.143 19.000 -0.149 0.000 1.239 319 A HN 1.609 nan 8.150 nan 0.000 0.435 320 A N 1.814 124.351 122.820 -0.472 0.000 2.299 320 A HA 0.784 5.112 4.320 0.014 0.000 0.332 320 A C 0.111 177.541 177.584 -0.256 0.000 1.131 320 A CA -0.608 51.166 52.037 -0.438 0.000 0.844 320 A CB 0.461 19.192 19.000 -0.448 0.000 1.251 320 A HN 0.875 nan 8.150 nan 0.000 0.486 321 L N 0.399 121.466 121.223 -0.260 0.000 2.464 321 L HA 0.115 4.463 4.340 0.014 0.000 0.224 321 L C 2.174 178.960 176.870 -0.140 0.000 1.219 321 L CA -0.168 54.532 54.840 -0.234 0.000 0.831 321 L CB 0.263 42.124 42.059 -0.330 0.000 1.284 321 L HN 1.019 nan 8.230 nan 0.000 0.522 322 E N -0.076 120.054 120.200 -0.116 0.000 2.409 322 E HA -0.176 4.182 4.350 0.014 0.000 0.198 322 E C 0.926 177.501 176.600 -0.042 0.000 1.024 322 E CA 1.211 57.572 56.400 -0.066 0.000 0.861 322 E CB -0.536 29.131 29.700 -0.055 0.000 0.788 322 E HN 0.669 nan 8.360 nan 0.000 0.521 323 N N 0.623 119.296 118.700 -0.045 0.000 2.459 323 N HA -0.098 4.651 4.740 0.014 0.000 0.181 323 N C 1.356 176.860 175.510 -0.011 0.000 1.046 323 N CA 0.938 53.974 53.050 -0.023 0.000 0.904 323 N CB 0.087 38.563 38.487 -0.020 0.000 0.964 323 N HN 0.206 nan 8.380 nan 0.000 0.444 324 D N 0.616 121.009 120.400 -0.013 0.000 2.856 324 D HA 0.035 4.684 4.640 0.014 0.000 0.283 324 D C 0.376 176.687 176.300 0.019 0.000 1.051 324 D CA 0.752 54.763 54.000 0.018 0.000 0.965 324 D CB 0.383 41.212 40.800 0.047 0.000 1.201 324 D HN -0.169 nan 8.370 nan 0.000 0.474 325 K N 0.183 120.582 120.400 -0.002 0.000 3.407 325 K HA -0.138 4.190 4.320 0.014 0.000 0.312 325 K C -0.123 176.489 176.600 0.021 0.000 1.302 325 K CA 1.036 57.327 56.287 0.006 0.000 0.931 325 K CB -2.250 30.259 32.500 0.015 0.000 1.257 325 K HN 0.507 nan 8.250 nan 0.000 0.454 326 T N -1.459 113.122 114.554 0.044 0.000 2.943 326 T HA 0.746 5.105 4.350 0.014 0.000 0.284 326 T C 0.233 174.971 174.700 0.063 0.000 1.015 326 T CA -0.994 61.130 62.100 0.040 0.000 1.042 326 T CB 1.935 70.826 68.868 0.039 0.000 1.055 326 T HN 0.168 nan 8.240 nan 0.000 0.500 327 I N 1.316 121.854 120.570 -0.053 0.000 2.474 327 I HA 0.472 4.651 4.170 0.014 0.000 0.294 327 I C 0.037 176.111 176.117 -0.072 0.000 1.005 327 I CA -0.971 60.284 61.300 -0.075 0.000 1.113 327 I CB 2.016 39.817 38.000 -0.332 0.000 1.289 327 I HN 0.550 nan 8.210 nan 0.000 0.436 328 K N 6.373 126.786 120.400 0.022 0.000 2.316 328 K HA 0.685 5.013 4.320 0.014 0.000 0.251 328 K C -1.349 175.168 176.600 -0.139 0.000 0.934 328 K CA -0.682 55.483 56.287 -0.204 0.000 0.802 328 K CB 2.547 34.743 32.500 -0.505 0.000 1.171 328 K HN 0.429 nan 8.250 nan 0.000 0.426 329 L N 2.738 123.849 121.223 -0.186 0.000 2.296 329 L HA 0.512 4.861 4.340 0.014 0.000 0.286 329 L C -1.223 175.602 176.870 -0.074 0.000 1.023 329 L CA -0.766 54.118 54.840 0.073 0.000 0.812 329 L CB 0.693 42.916 42.059 0.273 0.000 1.223 329 L HN 0.496 nan 8.230 nan 0.000 0.421 330 W N 2.926 124.342 121.300 0.192 0.000 2.736 330 W HA 0.683 5.350 4.660 0.013 0.000 0.335 330 W C -0.227 176.491 176.519 0.332 0.000 1.059 330 W CA -0.724 56.744 57.345 0.204 0.000 1.226 330 W CB 1.584 31.155 29.460 0.185 0.000 1.416 330 W HN 0.243 nan 8.180 nan 0.000 0.505 331 K N 1.353 122.023 120.400 0.450 0.000 2.422 331 K HA 0.707 5.035 4.320 0.014 0.000 0.251 331 K C -0.923 175.637 176.600 -0.067 0.000 0.933 331 K CA -0.521 55.908 56.287 0.236 0.000 0.798 331 K CB 2.131 34.704 32.500 0.122 0.000 1.238 331 K HN 0.388 nan 8.250 nan 0.000 0.428 332 S N 1.566 117.008 115.700 -0.430 0.000 2.568 332 S HA 0.275 4.753 4.470 0.014 0.000 0.293 332 S C -0.138 174.302 174.600 -0.265 0.000 1.089 332 S CA -0.706 57.139 58.200 -0.591 0.000 0.945 332 S CB 1.282 63.653 63.200 -1.383 0.000 1.077 332 S HN 0.702 nan 8.310 nan 0.000 0.485 333 D N 1.043 121.342 120.400 -0.169 0.000 2.317 333 D HA 0.109 4.757 4.640 0.014 0.000 0.211 333 D C 0.909 177.186 176.300 -0.039 0.000 0.966 333 D CA 0.746 54.699 54.000 -0.078 0.000 0.876 333 D CB -0.244 40.525 40.800 -0.051 0.000 0.927 333 D HN 0.627 nan 8.370 nan 0.000 0.519 334 C N 0.000 119.281 119.300 -0.032 0.000 2.653 334 C HA 0.000 4.468 4.460 0.014 0.000 0.325 334 C CA 0.000 59.064 59.018 0.076 0.000 1.963 334 C CB 0.000 27.802 27.740 0.104 0.000 2.134 334 C HN 0.000 nan 8.230 nan 0.000 0.568