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 3i4d_1_H DATA FIRST_RESID 10 DATA SEQUENCE FDLASLAIYS FWIFLAGLIY YLQTENMREG YPLENEDGTP AANQGPFPLP DATA SEQUENCE KPKTFILPHG RGTLTVPGPE SEDRPIALAR TAVSEGFPHA PTGDPMKDGV DATA SEQUENCE GPASWVARRD LPELDGHGHN KIKPMKAAAG FHVSAGKNPI GLPVRGCDLE DATA SEQUENCE IAGKVVDIWV DIPEQMARFL EVELKDGSTR LLPMQMVKVQ SNRVHVNALS DATA SEQUENCE SDLFAGIPTI KSPTEVTLLE EDKICGYVAG GLMYAAPKR 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 10 F HA 0.000 nan 4.527 nan 0.000 0.279 10 F C 0.000 175.793 175.800 -0.011 0.000 0.967 10 F CA 0.000 57.991 58.000 -0.015 0.000 1.383 10 F CB 0.000 38.994 39.000 -0.010 0.000 1.145 11 D N 1.062 121.035 120.400 -0.711 0.000 5.686 11 D HA -0.116 4.524 4.640 0.000 0.000 0.230 11 D C -0.214 175.523 176.300 -0.939 0.000 1.687 11 D CA 0.589 54.206 54.000 -0.637 0.000 1.416 11 D CB -0.312 40.315 40.800 -0.288 0.000 0.574 11 D HN 0.487 nan 8.370 nan 0.000 0.304 12 L N 4.091 124.913 121.223 -0.670 0.000 2.141 12 L HA 0.205 4.545 4.340 0.000 0.000 0.209 12 L C 2.320 179.059 176.870 -0.217 0.000 1.094 12 L CA 2.619 57.214 54.840 -0.408 0.000 0.763 12 L CB -0.746 41.230 42.059 -0.139 0.000 0.908 12 L HN 0.645 nan 8.230 nan 0.000 0.437 13 A N -1.725 120.992 122.820 -0.172 0.000 1.897 13 A HA -0.125 4.195 4.320 0.000 0.000 0.215 13 A C 2.350 179.896 177.584 -0.064 0.000 1.181 13 A CA 1.651 53.634 52.037 -0.090 0.000 0.620 13 A CB -0.727 18.233 19.000 -0.067 0.000 0.821 13 A HN 0.485 nan 8.150 nan 0.000 0.443 14 S N -0.142 115.494 115.700 -0.107 0.000 2.368 14 S HA -0.156 4.314 4.470 0.000 0.000 0.225 14 S C 1.854 176.450 174.600 -0.007 0.000 1.030 14 S CA 1.439 59.609 58.200 -0.050 0.000 0.999 14 S CB -0.499 62.641 63.200 -0.100 0.000 0.844 14 S HN 0.490 nan 8.310 nan 0.000 0.459 15 L N 2.025 123.189 121.223 -0.098 0.000 2.079 15 L HA -0.035 4.305 4.340 0.000 0.000 0.210 15 L C 2.312 179.263 176.870 0.135 0.000 1.081 15 L CA 1.851 56.709 54.840 0.031 0.000 0.752 15 L CB -1.040 41.022 42.059 0.006 0.000 0.896 15 L HN 0.252 nan 8.230 nan 0.000 0.433 16 A N -0.784 122.076 122.820 0.067 0.000 1.898 16 A HA -0.157 4.163 4.320 0.000 0.000 0.216 16 A C 2.246 179.915 177.584 0.142 0.000 1.181 16 A CA 1.764 53.852 52.037 0.086 0.000 0.620 16 A CB -0.821 18.191 19.000 0.021 0.000 0.819 16 A HN 0.446 nan 8.150 nan 0.000 0.442 17 I N -1.779 118.880 120.570 0.149 0.000 2.353 17 I HA -0.144 4.026 4.170 0.000 0.000 0.248 17 I C 2.170 178.518 176.117 0.384 0.000 1.119 17 I CA 1.203 62.627 61.300 0.208 0.000 1.417 17 I CB -0.524 37.591 38.000 0.192 0.000 1.078 17 I HN 0.498 nan 8.210 nan 0.000 0.421 18 Y N 0.513 120.952 120.300 0.233 0.000 2.181 18 Y HA -0.243 4.307 4.550 -0.000 0.000 0.288 18 Y C 2.606 178.649 175.900 0.238 0.000 1.146 18 Y CA 2.071 60.323 58.100 0.254 0.000 1.164 18 Y CB -0.485 38.066 38.460 0.152 0.000 0.982 18 Y HN 0.140 nan 8.280 nan 0.000 0.515 19 S N 0.272 116.140 115.700 0.280 0.000 2.368 19 S HA -0.205 4.265 4.470 0.000 0.000 0.225 19 S C 1.747 176.416 174.600 0.114 0.000 1.030 19 S CA 1.414 59.700 58.200 0.145 0.000 0.999 19 S CB -0.845 62.458 63.200 0.171 0.000 0.844 19 S HN 0.601 nan 8.310 nan 0.000 0.459 20 F N 0.658 120.627 119.950 0.032 0.000 2.171 20 F HA -0.082 4.445 4.527 0.000 0.000 0.300 20 F C 1.708 177.509 175.800 0.001 0.000 1.090 20 F CA 1.128 59.119 58.000 -0.016 0.000 1.293 20 F CB -0.352 38.542 39.000 -0.176 0.000 1.013 20 F HN 0.233 nan 8.300 nan 0.000 0.486 21 W N 0.263 121.602 121.300 0.066 0.000 2.436 21 W HA -0.054 4.606 4.660 0.000 0.000 0.284 21 W C 2.306 178.722 176.519 -0.172 0.000 1.225 21 W CA 0.896 58.215 57.345 -0.043 0.000 1.271 21 W CB -0.279 29.188 29.460 0.012 0.000 1.114 21 W HN -0.029 nan 8.180 nan 0.000 0.559 22 I N -0.779 119.795 120.570 0.006 0.000 2.179 22 I HA -0.329 3.841 4.170 0.000 0.000 0.242 22 I C 2.329 178.402 176.117 -0.073 0.000 1.088 22 I CA 1.283 62.532 61.300 -0.085 0.000 1.357 22 I CB -0.788 37.107 38.000 -0.174 0.000 1.051 22 I HN -0.067 nan 8.210 nan 0.000 0.409 23 F N 1.614 121.430 119.950 -0.223 0.000 2.091 23 F HA -0.295 4.232 4.527 0.000 0.000 0.299 23 F C 2.184 177.803 175.800 -0.303 0.000 1.103 23 F CA 1.808 59.646 58.000 -0.270 0.000 1.228 23 F CB -0.460 38.324 39.000 -0.361 0.000 0.984 23 F HN -0.034 nan 8.300 nan 0.000 0.477 24 L N 0.634 121.493 121.223 -0.606 0.000 2.093 24 L HA 0.047 4.387 4.340 0.000 0.000 0.208 24 L C 2.426 179.118 176.870 -0.296 0.000 1.085 24 L CA 1.876 56.353 54.840 -0.605 0.000 0.755 24 L CB -1.368 40.420 42.059 -0.453 0.000 0.904 24 L HN 0.194 nan 8.230 nan 0.000 0.435 25 A N -0.460 122.278 122.820 -0.137 0.000 1.877 25 A HA -0.084 4.236 4.320 0.000 0.000 0.216 25 A C 2.348 179.900 177.584 -0.053 0.000 1.186 25 A CA 1.572 53.587 52.037 -0.038 0.000 0.620 25 A CB -1.590 17.399 19.000 -0.017 0.000 0.822 25 A HN 0.502 nan 8.150 nan 0.000 0.443 26 G N -0.378 108.338 108.800 -0.140 0.000 2.422 26 G HA2 -0.137 3.823 3.960 0.000 0.000 0.218 26 G HA3 -0.137 3.823 3.960 0.000 0.000 0.218 26 G C 1.491 176.356 174.900 -0.060 0.000 1.146 26 G CA 1.213 46.260 45.100 -0.090 0.000 0.769 26 G HN 0.474 nan 8.290 nan 0.000 0.547 27 L N 0.647 121.681 121.223 -0.314 0.000 2.027 27 L HA 0.106 4.446 4.340 0.000 0.000 0.206 27 L C 2.676 179.545 176.870 -0.001 0.000 1.074 27 L CA 1.339 56.025 54.840 -0.257 0.000 0.745 27 L CB -0.387 41.311 42.059 -0.601 0.000 0.898 27 L HN 0.254 nan 8.230 nan 0.000 0.433 28 I N -1.711 118.849 120.570 -0.018 0.000 2.226 28 I HA -0.343 3.827 4.170 0.000 0.000 0.245 28 I C 2.362 178.553 176.117 0.124 0.000 1.100 28 I CA 1.613 62.941 61.300 0.047 0.000 1.374 28 I CB -0.466 37.573 38.000 0.066 0.000 1.057 28 I HN 0.342 nan 8.210 nan 0.000 0.413 29 Y N 0.817 121.180 120.300 0.105 0.000 2.097 29 Y HA -0.406 4.144 4.550 0.000 0.000 0.282 29 Y C 2.633 178.608 175.900 0.125 0.000 1.152 29 Y CA 2.093 60.320 58.100 0.211 0.000 1.136 29 Y CB -0.742 37.812 38.460 0.157 0.000 0.975 29 Y HN 0.250 nan 8.280 nan 0.000 0.498 30 Y N 0.193 120.544 120.300 0.085 0.000 2.128 30 Y HA -0.287 4.263 4.550 0.000 0.000 0.284 30 Y C 2.076 177.904 175.900 -0.120 0.000 1.154 30 Y CA 2.133 60.210 58.100 -0.037 0.000 1.149 30 Y CB -0.752 37.710 38.460 0.003 0.000 0.976 30 Y HN 0.184 nan 8.280 nan 0.000 0.505 31 L N -0.003 121.092 121.223 -0.213 0.000 2.046 31 L HA -0.227 4.113 4.340 0.000 0.000 0.208 31 L C 2.623 179.263 176.870 -0.383 0.000 1.077 31 L CA 1.699 56.331 54.840 -0.346 0.000 0.747 31 L CB -0.657 41.333 42.059 -0.114 0.000 0.896 31 L HN 0.275 nan 8.230 nan 0.000 0.432 32 Q N 0.273 119.839 119.800 -0.390 0.000 2.050 32 Q HA -0.188 4.152 4.340 0.000 0.000 0.202 32 Q C 2.222 177.880 176.000 -0.571 0.000 0.980 32 Q CA 2.712 58.175 55.803 -0.567 0.000 0.840 32 Q CB -0.548 27.596 28.738 -0.990 0.000 0.898 32 Q HN 0.579 nan 8.270 nan 0.000 0.424 33 T N -1.707 112.522 114.554 -0.542 0.000 2.833 33 T HA -0.101 4.249 4.350 0.000 0.000 0.269 33 T C 1.529 175.996 174.700 -0.388 0.000 1.054 33 T CA 1.219 63.045 62.100 -0.456 0.000 1.135 33 T CB -0.270 68.348 68.868 -0.417 0.000 0.869 33 T HN 0.190 nan 8.240 nan 0.000 0.466 34 E N 1.786 121.718 120.200 -0.447 0.000 2.150 34 E HA -0.028 4.322 4.350 0.000 0.000 0.193 34 E C 1.861 178.309 176.600 -0.255 0.000 0.985 34 E CA 0.630 56.807 56.400 -0.371 0.000 0.814 34 E CB -0.409 28.981 29.700 -0.518 0.000 0.752 34 E HN 0.627 nan 8.360 nan 0.000 0.466 35 N N 0.146 118.680 118.700 -0.277 0.000 2.515 35 N HA 0.004 4.744 4.740 0.000 0.000 0.191 35 N C 0.804 176.203 175.510 -0.185 0.000 1.182 35 N CA 0.306 53.238 53.050 -0.196 0.000 0.879 35 N CB 0.119 38.496 38.487 -0.183 0.000 0.984 35 N HN 0.221 nan 8.380 nan 0.000 0.453 36 M N -0.498 118.931 119.600 -0.285 0.000 2.475 36 M HA 0.194 4.674 4.480 0.000 0.000 0.283 36 M C 1.145 177.372 176.300 -0.122 0.000 1.165 36 M CA -0.068 55.006 55.300 -0.376 0.000 0.976 36 M CB 0.508 32.626 32.600 -0.804 0.000 1.428 36 M HN -0.106 nan 8.290 nan 0.000 0.495 37 R N 0.754 121.218 120.500 -0.060 0.000 2.307 37 R HA 0.078 4.418 4.340 0.000 0.000 0.199 37 R C -0.050 176.284 176.300 0.058 0.000 1.000 37 R CA 0.726 56.827 56.100 0.002 0.000 1.023 37 R CB 0.266 30.574 30.300 0.013 0.000 0.908 37 R HN 0.340 nan 8.270 nan 0.000 0.473 38 E N -0.866 119.387 120.200 0.089 0.000 2.293 38 E HA 0.279 4.629 4.350 0.000 0.000 0.270 38 E C 0.103 176.784 176.600 0.135 0.000 0.879 38 E CA -0.194 56.259 56.400 0.087 0.000 0.756 38 E CB 2.060 31.789 29.700 0.049 0.000 1.208 38 E HN 0.154 nan 8.360 nan 0.000 0.428 39 G N 1.647 110.486 108.800 0.065 0.000 2.195 39 G HA2 -0.275 3.685 3.960 0.000 0.000 0.246 39 G HA3 -0.275 3.685 3.960 0.000 0.000 0.246 39 G C -0.402 174.419 174.900 -0.132 0.000 0.984 39 G CA 0.127 45.203 45.100 -0.039 0.000 0.633 39 G HN 0.397 nan 8.290 nan 0.000 0.525 40 Y N 0.814 121.099 120.300 -0.025 0.000 2.509 40 Y HA 0.609 5.159 4.550 0.000 0.000 0.341 40 Y C -1.942 173.950 175.900 -0.014 0.000 1.038 40 Y CA -2.292 55.796 58.100 -0.020 0.000 1.089 40 Y CB 1.528 39.973 38.460 -0.024 0.000 1.241 40 Y HN -0.048 nan 8.280 nan 0.000 0.468 41 P HA 0.126 nan 4.420 nan 0.000 0.272 41 P C -0.704 176.593 177.300 -0.004 0.000 1.223 41 P CA -0.245 62.936 63.100 0.134 0.000 0.784 41 P CB 0.560 32.309 31.700 0.081 0.000 0.923 42 L N 1.617 122.820 121.223 -0.033 0.000 2.461 42 L HA 0.135 4.475 4.340 0.000 0.000 0.272 42 L C 1.018 177.849 176.870 -0.065 0.000 1.197 42 L CA 0.455 55.212 54.840 -0.137 0.000 0.836 42 L CB -0.061 41.934 42.059 -0.108 0.000 1.105 42 L HN 0.386 nan 8.230 nan 0.000 0.477 43 E N 1.616 121.767 120.200 -0.082 0.000 2.263 43 E HA 0.318 4.668 4.350 0.000 0.000 0.264 43 E C -0.858 175.715 176.600 -0.045 0.000 0.923 43 E CA -0.976 55.391 56.400 -0.055 0.000 0.802 43 E CB 1.537 31.197 29.700 -0.067 0.000 1.228 43 E HN 0.503 nan 8.360 nan 0.000 0.417 44 N N 1.171 119.853 118.700 -0.029 0.000 2.317 44 N HA -0.022 4.718 4.740 0.000 0.000 0.245 44 N C 0.679 176.170 175.510 -0.032 0.000 1.294 44 N CA 0.180 53.219 53.050 -0.018 0.000 0.924 44 N CB 0.463 38.947 38.487 -0.005 0.000 1.186 44 N HN 0.529 nan 8.380 nan 0.000 0.495 45 E N -0.081 120.110 120.200 -0.015 0.000 2.265 45 E HA -0.185 4.165 4.350 0.000 0.000 0.196 45 E C 0.185 176.743 176.600 -0.069 0.000 0.996 45 E CA 0.969 57.342 56.400 -0.044 0.000 0.832 45 E CB -0.046 29.688 29.700 0.056 0.000 0.756 45 E HN 0.540 nan 8.360 nan 0.000 0.491 46 D N -0.957 119.422 120.400 -0.034 0.000 2.328 46 D HA 0.047 4.687 4.640 0.000 0.000 0.221 46 D C 1.208 177.482 176.300 -0.043 0.000 1.072 46 D CA 0.583 54.562 54.000 -0.035 0.000 0.850 46 D CB 0.331 41.123 40.800 -0.013 0.000 0.922 46 D HN 0.163 nan 8.370 nan 0.000 0.516 47 G N 0.111 108.880 108.800 -0.051 0.000 2.176 47 G HA2 -0.269 3.691 3.960 0.000 0.000 0.253 47 G HA3 -0.269 3.691 3.960 0.000 0.000 0.253 47 G C 0.502 175.381 174.900 -0.034 0.000 0.979 47 G CA 0.509 45.579 45.100 -0.051 0.000 0.641 47 G HN 0.791 nan 8.290 nan 0.000 0.530 48 T N -0.970 113.569 114.554 -0.025 0.000 2.874 48 T HA 0.655 5.005 4.350 0.000 0.000 0.281 48 T C -2.660 172.032 174.700 -0.014 0.000 0.994 48 T CA -1.678 60.413 62.100 -0.015 0.000 1.015 48 T CB 2.314 71.176 68.868 -0.009 0.000 1.028 48 T HN 0.039 nan 8.240 nan 0.000 0.523 49 P HA 0.386 nan 4.420 nan 0.000 0.276 49 P C -0.569 176.732 177.300 0.002 0.000 1.230 49 P CA -0.354 62.746 63.100 -0.001 0.000 0.776 49 P CB 0.247 31.952 31.700 0.008 0.000 0.888 50 A N 3.389 126.209 122.820 0.001 0.000 2.445 50 A HA 0.410 4.730 4.320 0.000 0.000 0.242 50 A C 1.600 179.194 177.584 0.017 0.000 1.075 50 A CA 0.373 52.413 52.037 0.006 0.000 0.777 50 A CB -0.173 18.828 19.000 0.003 0.000 1.013 50 A HN 0.584 nan 8.150 nan 0.000 0.493 51 A N 2.010 124.840 122.820 0.016 0.000 1.930 51 A HA -0.040 4.280 4.320 0.000 0.000 0.217 51 A C 1.146 178.745 177.584 0.025 0.000 1.175 51 A CA 1.665 53.714 52.037 0.019 0.000 0.627 51 A CB -0.459 18.550 19.000 0.015 0.000 0.815 51 A HN 0.861 nan 8.150 nan 0.000 0.443 52 N N 0.017 118.734 118.700 0.028 0.000 2.437 52 N HA 0.260 5.000 4.740 0.000 0.000 0.259 52 N C 0.308 175.851 175.510 0.055 0.000 0.983 52 N CA -0.260 52.812 53.050 0.037 0.000 0.937 52 N CB 0.856 39.363 38.487 0.033 0.000 1.122 52 N HN 0.116 nan 8.380 nan 0.000 0.499 53 Q N 2.239 122.081 119.800 0.071 0.000 2.282 53 Q HA 0.269 4.609 4.340 0.000 0.000 0.206 53 Q C 0.527 176.613 176.000 0.143 0.000 0.878 53 Q CA 0.253 56.124 55.803 0.115 0.000 0.944 53 Q CB 0.394 29.198 28.738 0.111 0.000 1.100 53 Q HN 0.864 nan 8.270 nan 0.000 0.509 54 G N 2.252 111.116 108.800 0.107 0.000 2.712 54 G HA2 -0.169 3.791 3.960 0.000 0.000 0.683 54 G HA3 -0.169 3.791 3.960 0.000 0.000 0.683 54 G C -2.137 172.807 174.900 0.074 0.000 1.320 54 G CA -0.263 44.910 45.100 0.121 0.000 0.847 54 G HN 0.083 nan 8.290 nan 0.000 0.553 55 P HA 0.256 nan 4.420 nan 0.000 0.251 55 P C 0.218 177.410 177.300 -0.180 0.000 1.223 55 P CA 0.426 63.452 63.100 -0.125 0.000 0.796 55 P CB 0.155 31.702 31.700 -0.256 0.000 1.068 56 F N 3.281 123.226 119.950 -0.008 0.000 2.404 56 F HA 0.404 4.931 4.527 0.000 0.000 0.345 56 F C -1.549 174.184 175.800 -0.111 0.000 1.110 56 F CA -2.443 55.505 58.000 -0.087 0.000 1.130 56 F CB 0.508 39.374 39.000 -0.222 0.000 1.129 56 F HN -0.119 nan 8.300 nan 0.000 0.500 57 P HA 0.318 nan 4.420 nan 0.000 0.280 57 P C -0.794 176.471 177.300 -0.058 0.000 1.272 57 P CA -0.542 62.567 63.100 0.015 0.000 0.819 57 P CB 1.279 33.009 31.700 0.050 0.000 1.122 58 L N 1.908 123.100 121.223 -0.051 0.000 2.439 58 L HA 0.271 4.611 4.340 0.000 0.000 0.269 58 L C -1.471 175.358 176.870 -0.069 0.000 1.179 58 L CA -1.672 53.116 54.840 -0.087 0.000 0.828 58 L CB -0.152 41.883 42.059 -0.039 0.000 1.106 58 L HN 0.342 nan 8.230 nan 0.000 0.467 59 P HA 0.065 nan 4.420 nan 0.000 0.274 59 P C -0.835 176.447 177.300 -0.031 0.000 1.246 59 P CA -0.605 62.457 63.100 -0.064 0.000 0.795 59 P CB 0.727 32.369 31.700 -0.097 0.000 1.006 60 K N 1.660 122.053 120.400 -0.011 0.000 2.485 60 K HA 0.111 4.431 4.320 0.000 0.000 0.277 60 K C -2.010 174.579 176.600 -0.019 0.000 0.990 60 K CA -1.039 55.244 56.287 -0.006 0.000 0.994 60 K CB -0.409 32.093 32.500 0.004 0.000 0.906 60 K HN 0.327 nan 8.250 nan 0.000 0.488 61 P HA 0.020 nan 4.420 nan 0.000 0.269 61 P C -1.183 176.085 177.300 -0.053 0.000 1.209 61 P CA 0.078 63.163 63.100 -0.026 0.000 0.776 61 P CB 0.482 32.174 31.700 -0.013 0.000 0.876 62 K N -0.232 120.116 120.400 -0.087 0.000 2.340 62 K HA 0.747 5.067 4.320 0.000 0.000 0.244 62 K C -1.180 175.300 176.600 -0.201 0.000 0.973 62 K CA -0.713 55.469 56.287 -0.174 0.000 0.828 62 K CB 1.384 33.724 32.500 -0.266 0.000 1.226 62 K HN 0.168 nan 8.250 nan 0.000 0.437 63 T N 2.108 116.519 114.554 -0.239 0.000 2.812 63 T HA 0.441 4.791 4.350 0.000 0.000 0.282 63 T C -1.240 173.320 174.700 -0.233 0.000 0.990 63 T CA -0.515 61.495 62.100 -0.150 0.000 0.960 63 T CB 0.208 69.042 68.868 -0.057 0.000 0.948 63 T HN 0.360 nan 8.240 nan 0.000 0.438 64 F N 2.665 122.614 119.950 -0.002 0.000 2.408 64 F HA 0.518 5.045 4.527 -0.000 0.000 0.344 64 F C 0.608 176.403 175.800 -0.007 0.000 1.112 64 F CA -1.095 56.903 58.000 -0.004 0.000 1.096 64 F CB 0.734 39.733 39.000 -0.003 0.000 1.129 64 F HN 0.344 nan 8.300 nan 0.000 0.486 65 I N 5.125 125.789 120.570 0.156 0.000 2.325 65 I HA 0.212 4.382 4.170 0.000 0.000 0.291 65 I C -0.394 175.765 176.117 0.070 0.000 1.019 65 I CA -0.368 60.979 61.300 0.078 0.000 1.302 65 I CB 0.659 38.678 38.000 0.031 0.000 1.401 65 I HN 0.350 nan 8.210 nan 0.000 0.485 66 L N 8.035 129.286 121.223 0.047 0.000 2.334 66 L HA 0.463 4.803 4.340 0.000 0.000 0.277 66 L C -2.105 174.742 176.870 -0.038 0.000 1.075 66 L CA -1.926 52.923 54.840 0.015 0.000 0.804 66 L CB 0.408 42.482 42.059 0.025 0.000 1.174 66 L HN 0.309 nan 8.230 nan 0.000 0.438 67 P HA 0.079 nan 4.420 nan 0.000 0.272 67 P C -0.451 176.715 177.300 -0.224 0.000 1.240 67 P CA -0.070 62.847 63.100 -0.305 0.000 0.791 67 P CB 0.222 31.615 31.700 -0.511 0.000 0.978 68 H N -0.310 118.753 119.070 -0.012 0.000 2.820 68 H HA -0.184 4.372 4.556 0.000 0.000 0.295 68 H C 1.127 176.452 175.328 -0.005 0.000 1.187 68 H CA 1.219 57.258 56.048 -0.015 0.000 1.144 68 H CB -2.162 27.587 29.762 -0.022 0.000 1.354 68 H HN 0.921 nan 8.280 nan 0.000 0.395 69 G N 0.051 108.881 108.800 0.050 0.000 2.143 69 G HA2 -0.384 3.576 3.960 0.000 0.000 0.248 69 G HA3 -0.384 3.576 3.960 0.000 0.000 0.248 69 G C 1.200 176.127 174.900 0.044 0.000 0.991 69 G CA 0.448 45.572 45.100 0.041 0.000 0.689 69 G HN 0.469 nan 8.290 nan 0.000 0.522 70 R N 0.308 120.837 120.500 0.049 0.000 2.313 70 R HA 0.333 4.673 4.340 0.000 0.000 0.199 70 R C 1.797 178.118 176.300 0.035 0.000 0.958 70 R CA 1.363 57.490 56.100 0.046 0.000 1.047 70 R CB -0.293 30.040 30.300 0.055 0.000 0.955 70 R HN 1.603 nan 8.270 nan 0.000 0.481 71 G N 0.483 109.301 108.800 0.030 0.000 2.475 71 G HA2 -0.278 3.682 3.960 0.000 0.000 0.223 71 G HA3 -0.278 3.682 3.960 0.000 0.000 0.223 71 G C -0.333 174.591 174.900 0.039 0.000 1.201 71 G CA -0.189 44.929 45.100 0.031 0.000 0.962 71 G HN 0.333 nan 8.290 nan 0.000 0.586 72 T N -2.300 112.283 114.554 0.049 0.000 2.883 72 T HA 0.725 5.075 4.350 0.000 0.000 0.296 72 T C -1.109 173.644 174.700 0.089 0.000 1.117 72 T CA -0.180 61.965 62.100 0.075 0.000 1.006 72 T CB 2.242 71.147 68.868 0.062 0.000 1.191 72 T HN 1.826 nan 8.240 nan 0.000 0.508 73 L N 1.091 122.404 121.223 0.150 0.000 2.356 73 L HA 0.727 5.067 4.340 0.000 0.000 0.277 73 L C -0.711 176.278 176.870 0.199 0.000 0.996 73 L CA -0.059 54.880 54.840 0.164 0.000 0.822 73 L CB 1.985 44.155 42.059 0.185 0.000 1.256 73 L HN 0.966 nan 8.230 nan 0.000 0.413 74 T N 5.053 119.680 114.554 0.121 0.000 2.786 74 T HA 0.707 5.057 4.350 0.000 0.000 0.283 74 T C -0.829 173.922 174.700 0.084 0.000 0.992 74 T CA -0.416 61.732 62.100 0.081 0.000 0.954 74 T CB 1.195 70.087 68.868 0.040 0.000 0.934 74 T HN 0.557 nan 8.240 nan 0.000 0.440 75 V N 1.985 121.950 119.914 0.085 0.000 2.841 75 V HA 0.755 4.875 4.120 0.000 0.000 0.310 75 V C -3.057 173.057 176.094 0.034 0.000 1.090 75 V CA -3.246 59.101 62.300 0.078 0.000 0.930 75 V CB 1.762 33.664 31.823 0.132 0.000 1.014 75 V HN 0.470 nan 8.190 nan 0.000 0.425 76 P HA 0.571 nan 4.420 nan 0.000 0.272 76 P C 0.136 177.457 177.300 0.034 0.000 1.223 76 P CA 0.493 63.613 63.100 0.034 0.000 0.784 76 P CB 1.092 32.805 31.700 0.022 0.000 0.923 77 G N 0.773 109.597 108.800 0.039 0.000 2.687 77 G HA2 0.574 4.534 3.960 0.000 0.000 0.291 77 G HA3 0.574 4.534 3.960 0.000 0.000 0.291 77 G C -3.062 171.857 174.900 0.030 0.000 1.420 77 G CA -1.299 43.820 45.100 0.033 0.000 0.796 77 G HN 0.223 nan 8.290 nan 0.000 0.485 78 P HA 0.182 nan 4.420 nan 0.000 0.260 78 P C -0.582 176.727 177.300 0.015 0.000 1.185 78 P CA 0.301 63.412 63.100 0.018 0.000 0.763 78 P CB 0.563 32.272 31.700 0.015 0.000 0.776 79 E N 1.442 121.649 120.200 0.010 0.000 2.227 79 E HA 0.391 4.741 4.350 0.000 0.000 0.282 79 E C -0.307 176.287 176.600 -0.009 0.000 1.015 79 E CA -0.164 56.237 56.400 0.001 0.000 0.823 79 E CB 1.689 31.386 29.700 -0.005 0.000 1.081 79 E HN 0.255 nan 8.360 nan 0.000 0.396 80 S N 2.288 117.981 115.700 -0.012 0.000 2.548 80 S HA 0.162 4.632 4.470 0.000 0.000 0.276 80 S C 0.592 175.174 174.600 -0.029 0.000 1.129 80 S CA -0.587 57.601 58.200 -0.020 0.000 0.931 80 S CB 1.105 64.300 63.200 -0.009 0.000 1.068 80 S HN 0.316 nan 8.310 nan 0.000 0.480 81 E N 1.779 121.949 120.200 -0.050 0.000 2.153 81 E HA -0.082 4.268 4.350 0.000 0.000 0.194 81 E C -0.199 176.366 176.600 -0.058 0.000 0.988 81 E CA 0.941 57.297 56.400 -0.074 0.000 0.811 81 E CB -0.229 29.404 29.700 -0.111 0.000 0.746 81 E HN 0.807 nan 8.360 nan 0.000 0.466 82 D N 0.159 120.540 120.400 -0.032 0.000 2.837 82 D HA -0.208 4.432 4.640 0.000 0.000 0.230 82 D C -0.095 176.207 176.300 0.003 0.000 1.152 82 D CA 1.347 55.346 54.000 -0.002 0.000 0.736 82 D CB -1.224 39.592 40.800 0.026 0.000 1.084 82 D HN 0.436 nan 8.370 nan 0.000 0.429 83 R N -2.496 117.974 120.500 -0.050 0.000 2.687 83 R HA 0.639 4.979 4.340 0.000 0.000 0.265 83 R C -3.246 172.995 176.300 -0.099 0.000 1.048 83 R CA -1.453 54.608 56.100 -0.064 0.000 0.884 83 R CB 0.540 30.701 30.300 -0.232 0.000 1.258 83 R HN -0.245 nan 8.270 nan 0.000 0.469 84 P HA 0.309 nan 4.420 nan 0.000 0.275 84 P C -0.708 176.522 177.300 -0.115 0.000 1.228 84 P CA -0.554 62.507 63.100 -0.066 0.000 0.786 84 P CB 0.540 32.228 31.700 -0.020 0.000 0.927 85 I N 1.480 121.988 120.570 -0.105 0.000 2.420 85 I HA 0.257 4.427 4.170 0.000 0.000 0.282 85 I C 0.329 176.401 176.117 -0.076 0.000 1.019 85 I CA -1.360 59.867 61.300 -0.121 0.000 1.130 85 I CB 0.740 38.658 38.000 -0.137 0.000 1.262 85 I HN 0.378 nan 8.210 nan 0.000 0.454 86 A N 8.417 131.201 122.820 -0.061 0.000 3.063 86 A HA 0.576 4.896 4.320 0.000 0.000 0.263 86 A C -0.034 177.534 177.584 -0.026 0.000 1.736 86 A CA 0.103 52.119 52.037 -0.035 0.000 1.408 86 A CB -0.408 18.576 19.000 -0.026 0.000 1.108 86 A HN 0.653 nan 8.150 nan 0.000 0.621 87 L N 0.183 121.395 121.223 -0.018 0.000 2.393 87 L HA 0.840 5.180 4.340 0.000 0.000 0.260 87 L C -0.050 176.843 176.870 0.038 0.000 1.002 87 L CA -0.714 54.137 54.840 0.018 0.000 0.818 87 L CB 2.354 44.429 42.059 0.026 0.000 1.369 87 L HN 0.441 nan 8.230 nan 0.000 0.412 88 A N 1.506 124.373 122.820 0.079 0.000 2.498 88 A HA 0.675 4.995 4.320 0.000 0.000 0.298 88 A C -0.881 176.790 177.584 0.144 0.000 1.075 88 A CA -0.706 51.385 52.037 0.091 0.000 0.714 88 A CB 1.827 20.852 19.000 0.042 0.000 1.299 88 A HN 0.728 nan 8.150 nan 0.000 0.407 89 R N 0.184 120.781 120.500 0.162 0.000 2.698 89 R HA 0.197 4.537 4.340 0.000 0.000 0.266 89 R C 1.037 177.336 176.300 -0.001 0.000 1.026 89 R CA 1.045 57.214 56.100 0.115 0.000 1.102 89 R CB 0.422 30.781 30.300 0.099 0.000 0.978 89 R HN 0.887 nan 8.270 nan 0.000 0.436 90 T N -1.650 112.859 114.554 -0.075 0.000 3.023 90 T HA 0.332 4.682 4.350 0.000 0.000 0.253 90 T C 0.430 175.044 174.700 -0.143 0.000 1.038 90 T CA -0.021 62.029 62.100 -0.084 0.000 0.962 90 T CB 0.640 69.462 68.868 -0.077 0.000 1.018 90 T HN 0.536 nan 8.240 nan 0.000 0.521 91 A N 1.069 123.796 122.820 -0.155 0.000 2.437 91 A HA 0.748 5.068 4.320 0.000 0.000 0.292 91 A C 0.876 178.392 177.584 -0.112 0.000 1.173 91 A CA -0.257 51.630 52.037 -0.249 0.000 0.785 91 A CB 1.328 20.006 19.000 -0.536 0.000 1.351 91 A HN 0.627 nan 8.150 nan 0.000 0.431 92 V N -1.337 118.509 119.914 -0.113 0.000 3.649 92 V HA 0.342 4.462 4.120 0.000 0.000 0.275 92 V C 0.428 176.527 176.094 0.008 0.000 1.281 92 V CA 0.988 63.264 62.300 -0.041 0.000 1.143 92 V CB -1.383 30.412 31.823 -0.046 0.000 0.892 92 V HN 1.135 nan 8.190 nan 0.000 0.441 93 S N -1.270 114.457 115.700 0.045 0.000 2.661 93 S HA 0.562 5.032 4.470 0.000 0.000 0.285 93 S C -0.583 174.139 174.600 0.204 0.000 1.138 93 S CA -0.816 57.454 58.200 0.117 0.000 0.855 93 S CB 1.769 65.048 63.200 0.131 0.000 1.136 93 S HN 0.336 nan 8.310 nan 0.000 0.484 94 E N -0.102 120.189 120.200 0.151 0.000 2.418 94 E HA 0.385 4.735 4.350 0.000 0.000 0.261 94 E C 1.021 177.677 176.600 0.094 0.000 1.070 94 E CA 1.154 57.629 56.400 0.126 0.000 0.931 94 E CB 0.532 30.272 29.700 0.068 0.000 0.954 94 E HN 1.287 nan 8.360 nan 0.000 0.439 95 G N 1.775 110.585 108.800 0.016 0.000 2.163 95 G HA2 -0.226 3.734 3.960 0.000 0.000 0.213 95 G HA3 -0.226 3.734 3.960 0.000 0.000 0.213 95 G C -0.239 174.399 174.900 -0.437 0.000 0.991 95 G CA -0.426 44.555 45.100 -0.198 0.000 0.653 95 G HN 0.346 nan 8.290 nan 0.000 0.518 96 F N 0.813 120.705 119.950 -0.098 0.000 2.497 96 F HA 0.685 5.212 4.527 0.000 0.000 0.331 96 F C -1.678 173.941 175.800 -0.302 0.000 1.060 96 F CA -2.361 55.544 58.000 -0.157 0.000 0.989 96 F CB 1.209 40.120 39.000 -0.148 0.000 1.245 96 F HN -0.164 nan 8.300 nan 0.000 0.486 97 P HA 0.132 nan 4.420 nan 0.000 0.272 97 P C -1.271 175.795 177.300 -0.389 0.000 1.240 97 P CA -0.096 62.919 63.100 -0.142 0.000 0.791 97 P CB 0.408 32.104 31.700 -0.007 0.000 0.978 98 H N -0.328 118.772 119.070 0.051 0.000 2.505 98 H HA 0.530 5.086 4.556 0.000 0.000 0.338 98 H C -0.337 175.008 175.328 0.028 0.000 1.057 98 H CA -0.743 55.325 56.048 0.033 0.000 1.202 98 H CB 1.578 31.350 29.762 0.016 0.000 1.466 98 H HN 0.430 nan 8.280 nan 0.000 0.499 99 A N 5.249 128.118 122.820 0.083 0.000 2.331 99 A HA 0.401 4.721 4.320 0.000 0.000 0.283 99 A C -2.360 175.250 177.584 0.042 0.000 1.142 99 A CA -1.621 50.448 52.037 0.052 0.000 0.812 99 A CB 0.134 19.149 19.000 0.024 0.000 1.074 99 A HN 0.391 nan 8.150 nan 0.000 0.497 100 P HA 0.020 nan 4.420 nan 0.000 0.262 100 P C 1.000 178.288 177.300 -0.020 0.000 1.182 100 P CA 0.649 63.738 63.100 -0.019 0.000 0.761 100 P CB 0.647 32.298 31.700 -0.082 0.000 0.795 101 T N -0.167 114.376 114.554 -0.019 0.000 3.081 101 T HA 0.276 4.627 4.350 0.000 0.000 0.255 101 T C 0.957 175.643 174.700 -0.023 0.000 1.113 101 T CA 0.617 62.709 62.100 -0.015 0.000 1.082 101 T CB -0.104 68.759 68.868 -0.008 0.000 0.939 101 T HN 0.448 nan 8.240 nan 0.000 0.506 102 G N 0.428 109.206 108.800 -0.037 0.000 3.187 102 G HA2 0.435 4.395 3.960 0.000 0.000 0.175 102 G HA3 0.435 4.395 3.960 0.000 0.000 0.175 102 G C -1.726 173.132 174.900 -0.070 0.000 1.112 102 G CA -0.405 44.671 45.100 -0.039 0.000 0.821 102 G HN 0.199 nan 8.290 nan 0.000 0.636 103 D N 1.173 121.531 120.400 -0.069 0.000 2.313 103 D HA 0.346 4.986 4.640 0.000 0.000 0.239 103 D C -1.283 174.921 176.300 -0.160 0.000 1.142 103 D CA -2.084 51.849 54.000 -0.113 0.000 0.847 103 D CB 2.097 42.863 40.800 -0.057 0.000 1.082 103 D HN -0.038 nan 8.370 nan 0.000 0.480 104 P HA -0.070 nan 4.420 nan 0.000 0.225 104 P C 1.621 178.781 177.300 -0.233 0.000 1.156 104 P CA 0.740 63.623 63.100 -0.360 0.000 0.787 104 P CB 0.358 31.587 31.700 -0.785 0.000 0.802 105 M N -0.451 119.007 119.600 -0.237 0.000 2.200 105 M HA -0.070 4.410 4.480 0.000 0.000 0.265 105 M C 2.122 178.504 176.300 0.138 0.000 1.066 105 M CA 1.767 57.022 55.300 -0.075 0.000 1.127 105 M CB -0.457 32.007 32.600 -0.226 0.000 1.379 105 M HN -0.127 nan 8.290 nan 0.000 0.420 106 K N 0.038 120.501 120.400 0.105 0.000 2.148 106 K HA -0.120 4.200 4.320 0.000 0.000 0.204 106 K C 1.065 177.751 176.600 0.144 0.000 1.050 106 K CA 0.977 57.349 56.287 0.143 0.000 0.942 106 K CB -0.030 32.517 32.500 0.079 0.000 0.724 106 K HN 0.248 nan 8.250 nan 0.000 0.446 107 D N -0.546 119.909 120.400 0.093 0.000 2.348 107 D HA 0.036 4.676 4.640 0.000 0.000 0.211 107 D C 0.529 176.909 176.300 0.134 0.000 0.998 107 D CA 0.585 54.642 54.000 0.095 0.000 0.873 107 D CB 0.504 41.313 40.800 0.015 0.000 0.925 107 D HN 0.306 nan 8.370 nan 0.000 0.524 108 G N 1.295 110.196 108.800 0.170 0.000 2.353 108 G HA2 -0.141 3.819 3.960 0.000 0.000 0.294 108 G HA3 -0.141 3.819 3.960 0.000 0.000 0.294 108 G C 0.281 175.171 174.900 -0.016 0.000 1.077 108 G CA 0.511 45.730 45.100 0.199 0.000 1.098 108 G HN 0.413 nan 8.290 nan 0.000 0.511 109 V N -2.147 117.773 119.914 0.010 0.000 3.126 109 V HA 1.030 5.150 4.120 0.000 0.000 0.314 109 V C 1.452 177.603 176.094 0.095 0.000 1.138 109 V CA 0.229 62.526 62.300 -0.006 0.000 1.034 109 V CB 1.406 33.212 31.823 -0.028 0.000 1.075 109 V HN 2.409 nan 8.190 nan 0.000 0.442 110 G N 1.558 110.408 108.800 0.085 0.000 2.552 110 G HA2 -0.183 3.777 3.960 0.000 0.000 0.265 110 G HA3 -0.183 3.777 3.960 0.000 0.000 0.265 110 G C -1.220 173.736 174.900 0.093 0.000 1.234 110 G CA 0.286 45.465 45.100 0.132 0.000 0.944 110 G HN 0.995 nan 8.290 nan 0.000 0.568 111 P HA 0.181 nan 4.420 nan 0.000 0.239 111 P C 1.159 178.497 177.300 0.063 0.000 1.184 111 P CA 1.782 64.886 63.100 0.006 0.000 0.760 111 P CB -0.138 31.498 31.700 -0.107 0.000 0.884 112 A N -0.575 122.343 122.820 0.164 0.000 2.278 112 A HA 0.186 4.506 4.320 0.000 0.000 0.212 112 A C 1.080 178.771 177.584 0.178 0.000 1.213 112 A CA 0.009 52.145 52.037 0.166 0.000 0.840 112 A CB -0.651 18.459 19.000 0.183 0.000 0.866 112 A HN 0.101 nan 8.150 nan 0.000 0.489 113 S N 1.410 117.175 115.700 0.109 0.000 2.572 113 S HA 0.341 4.811 4.470 0.000 0.000 0.279 113 S C -0.153 174.532 174.600 0.142 0.000 1.341 113 S CA -0.102 58.118 58.200 0.034 0.000 1.043 113 S CB 0.156 63.334 63.200 -0.036 0.000 0.887 113 S HN 0.635 nan 8.310 nan 0.000 0.516 114 W N 0.571 121.887 121.300 0.027 0.000 2.882 114 W HA 0.734 5.394 4.660 0.000 0.000 0.345 114 W C -1.720 174.805 176.519 0.010 0.000 1.125 114 W CA -1.122 56.236 57.345 0.021 0.000 1.167 114 W CB 0.148 29.621 29.460 0.023 0.000 1.431 114 W HN 0.224 nan 8.180 nan 0.000 0.543 115 V N 2.258 122.354 119.914 0.304 0.000 2.547 115 V HA 0.464 4.584 4.120 0.000 0.000 0.299 115 V C 0.666 176.979 176.094 0.365 0.000 1.040 115 V CA -0.756 61.647 62.300 0.171 0.000 0.913 115 V CB 1.337 33.217 31.823 0.096 0.000 0.992 115 V HN 0.720 nan 8.190 nan 0.000 0.449 116 A N 5.466 128.439 122.820 0.255 0.000 3.048 116 A HA 0.257 4.577 4.320 0.000 0.000 0.264 116 A C 0.815 178.501 177.584 0.170 0.000 1.796 116 A CA -0.133 52.092 52.037 0.314 0.000 1.445 116 A CB -0.769 18.362 19.000 0.217 0.000 1.074 116 A HN 0.816 nan 8.150 nan 0.000 0.621 117 R N -0.102 120.490 120.500 0.154 0.000 2.738 117 R HA 0.263 4.603 4.340 0.000 0.000 0.275 117 R C 0.504 176.843 176.300 0.066 0.000 1.121 117 R CA -0.790 55.362 56.100 0.087 0.000 1.207 117 R CB 0.320 30.664 30.300 0.073 0.000 1.141 117 R HN 0.542 nan 8.270 nan 0.000 0.571 118 R N 1.006 121.532 120.500 0.044 0.000 2.583 118 R HA -0.121 4.219 4.340 0.000 0.000 0.274 118 R C -0.277 176.035 176.300 0.020 0.000 0.998 118 R CA 0.566 56.685 56.100 0.032 0.000 1.081 118 R CB 0.084 30.400 30.300 0.027 0.000 0.940 118 R HN 0.471 nan 8.270 nan 0.000 0.413 119 D N 4.349 124.756 120.400 0.010 0.000 3.057 119 D HA 0.212 4.852 4.640 0.000 0.000 0.246 119 D C -0.867 175.430 176.300 -0.005 0.000 1.238 119 D CA 0.104 54.099 54.000 -0.009 0.000 0.949 119 D CB -0.365 40.424 40.800 -0.019 0.000 1.086 119 D HN 0.327 nan 8.370 nan 0.000 0.487 120 L N 0.575 121.800 121.223 0.004 0.000 2.376 120 L HA 0.559 4.899 4.340 0.000 0.000 0.258 120 L C -2.405 174.474 176.870 0.015 0.000 1.013 120 L CA -2.353 52.493 54.840 0.009 0.000 0.822 120 L CB 2.615 44.684 42.059 0.016 0.000 1.388 120 L HN -0.112 nan 8.230 nan 0.000 0.413 121 P HA 0.128 nan 4.420 nan 0.000 0.277 121 P C -1.059 176.262 177.300 0.034 0.000 1.240 121 P CA -0.404 62.715 63.100 0.032 0.000 0.798 121 P CB 0.670 32.391 31.700 0.035 0.000 0.979 122 E N 1.602 121.830 120.200 0.046 0.000 2.392 122 E HA 0.210 4.560 4.350 0.000 0.000 0.264 122 E C -0.787 175.835 176.600 0.037 0.000 1.024 122 E CA -0.263 56.165 56.400 0.046 0.000 0.903 122 E CB 0.174 29.906 29.700 0.055 0.000 0.963 122 E HN 0.327 nan 8.360 nan 0.000 0.432 123 L N 3.188 124.429 121.223 0.031 0.000 2.330 123 L HA 0.351 4.691 4.340 0.000 0.000 0.271 123 L C 0.082 176.969 176.870 0.029 0.000 1.013 123 L CA -1.221 53.611 54.840 -0.013 0.000 0.816 123 L CB 1.451 43.429 42.059 -0.135 0.000 1.287 123 L HN 0.689 nan 8.230 nan 0.000 0.435 124 D N 0.519 120.933 120.400 0.023 0.000 2.440 124 D HA 0.112 4.752 4.640 0.000 0.000 0.269 124 D C 1.187 177.554 176.300 0.110 0.000 1.249 124 D CA -0.199 53.848 54.000 0.079 0.000 1.055 124 D CB 0.490 41.360 40.800 0.116 0.000 1.104 124 D HN 0.552 nan 8.370 nan 0.000 0.561 125 G N -2.071 106.791 108.800 0.102 0.000 2.534 125 G HA2 -0.188 3.772 3.960 0.000 0.000 0.217 125 G HA3 -0.188 3.772 3.960 0.000 0.000 0.217 125 G C 0.886 175.757 174.900 -0.048 0.000 1.128 125 G CA 0.513 45.637 45.100 0.039 0.000 0.784 125 G HN 0.593 nan 8.290 nan 0.000 0.542 126 H N -0.849 118.245 119.070 0.041 0.000 2.529 126 H HA 0.353 4.909 4.556 0.000 0.000 0.277 126 H C 1.912 177.003 175.328 -0.396 0.000 1.004 126 H CA 0.266 56.267 56.048 -0.079 0.000 1.167 126 H CB 0.541 30.294 29.762 -0.015 0.000 1.445 126 H HN 0.327 nan 8.280 nan 0.000 0.554 127 G N 0.548 109.073 108.800 -0.459 0.000 2.143 127 G HA2 -0.301 3.659 3.960 0.000 0.000 0.248 127 G HA3 -0.301 3.659 3.960 0.000 0.000 0.248 127 G C -0.341 174.225 174.900 -0.557 0.000 0.991 127 G CA 0.002 44.537 45.100 -0.942 0.000 0.689 127 G HN 0.547 nan 8.290 nan 0.000 0.522 128 H N -0.073 118.922 119.070 -0.124 0.000 2.502 128 H HA 0.486 5.042 4.556 0.000 0.000 0.338 128 H C 0.473 175.760 175.328 -0.068 0.000 1.155 128 H CA -0.962 55.042 56.048 -0.074 0.000 1.237 128 H CB 0.625 30.365 29.762 -0.036 0.000 1.534 128 H HN 0.109 nan 8.280 nan 0.000 0.523 129 N N 1.727 120.474 118.700 0.078 0.000 2.412 129 N HA -0.086 4.654 4.740 0.000 0.000 0.258 129 N C 1.107 176.633 175.510 0.026 0.000 1.236 129 N CA 0.292 53.359 53.050 0.028 0.000 0.882 129 N CB 0.742 39.235 38.487 0.010 0.000 1.066 129 N HN 0.632 nan 8.380 nan 0.000 0.465 130 K N 2.328 122.748 120.400 0.033 0.000 2.103 130 K HA 0.068 4.388 4.320 0.000 0.000 0.204 130 K C 0.084 176.693 176.600 0.014 0.000 1.052 130 K CA 0.871 57.178 56.287 0.033 0.000 0.945 130 K CB 0.218 32.749 32.500 0.051 0.000 0.722 130 K HN 0.525 nan 8.250 nan 0.000 0.443 131 I N 1.997 122.598 120.570 0.051 0.000 2.362 131 I HA 0.239 4.409 4.170 0.000 0.000 0.289 131 I C -0.757 175.367 176.117 0.013 0.000 0.994 131 I CA -0.675 60.683 61.300 0.095 0.000 1.158 131 I CB 1.814 39.976 38.000 0.270 0.000 1.315 131 I HN -0.036 nan 8.210 nan 0.000 0.451 132 K N 6.965 127.265 120.400 -0.166 0.000 2.477 132 K HA 0.522 4.842 4.320 0.000 0.000 0.255 132 K C -2.715 173.427 176.600 -0.763 0.000 0.952 132 K CA -1.803 54.213 56.287 -0.451 0.000 0.826 132 K CB 2.625 34.909 32.500 -0.361 0.000 1.331 132 K HN 0.214 nan 8.250 nan 0.000 0.437 133 P HA -0.009 nan 4.420 nan 0.000 0.268 133 P C 0.268 177.242 177.300 -0.543 0.000 1.205 133 P CA 0.099 62.433 63.100 -1.276 0.000 0.771 133 P CB 0.681 31.709 31.700 -1.120 0.000 0.858 134 M N 3.450 122.868 119.600 -0.303 0.000 2.202 134 M HA -0.213 4.267 4.480 0.000 0.000 0.262 134 M C 1.890 178.132 176.300 -0.097 0.000 1.063 134 M CA 2.012 57.228 55.300 -0.140 0.000 1.097 134 M CB -0.338 32.257 32.600 -0.008 0.000 1.382 134 M HN 0.292 nan 8.290 nan 0.000 0.413 135 K N -0.527 119.807 120.400 -0.111 0.000 2.362 135 K HA -0.027 4.293 4.320 0.000 0.000 0.200 135 K C 1.199 177.747 176.600 -0.087 0.000 1.046 135 K CA 1.395 57.642 56.287 -0.066 0.000 0.952 135 K CB -0.252 32.218 32.500 -0.050 0.000 0.753 135 K HN 0.326 nan 8.250 nan 0.000 0.466 136 A N 0.623 123.351 122.820 -0.155 0.000 2.348 136 A HA 0.465 4.785 4.320 0.000 0.000 0.224 136 A C 0.744 178.245 177.584 -0.138 0.000 1.227 136 A CA -0.025 51.921 52.037 -0.151 0.000 0.885 136 A CB 0.274 19.147 19.000 -0.212 0.000 0.933 136 A HN 0.344 nan 8.150 nan 0.000 0.506 137 A N 0.949 123.695 122.820 -0.123 0.000 2.444 137 A HA 0.651 4.971 4.320 0.000 0.000 0.332 137 A C 0.624 178.279 177.584 0.119 0.000 1.430 137 A CA 0.116 52.096 52.037 -0.096 0.000 0.975 137 A CB -0.588 18.232 19.000 -0.300 0.000 1.147 137 A HN 1.096 nan 8.150 nan 0.000 0.524 138 A N 1.869 124.745 122.820 0.092 0.000 2.545 138 A HA 0.453 4.773 4.320 0.000 0.000 0.253 138 A C 1.644 179.335 177.584 0.178 0.000 1.074 138 A CA 0.904 53.002 52.037 0.101 0.000 0.760 138 A CB -0.577 18.443 19.000 0.033 0.000 1.005 138 A HN 2.584 nan 8.150 nan 0.000 0.506 139 G N 1.574 110.450 108.800 0.127 0.000 2.225 139 G HA2 -0.246 3.714 3.960 0.000 0.000 0.254 139 G HA3 -0.246 3.714 3.960 0.000 0.000 0.254 139 G C 0.083 175.034 174.900 0.085 0.000 0.988 139 G CA 0.297 45.442 45.100 0.075 0.000 0.625 139 G HN 0.679 nan 8.290 nan 0.000 0.527 140 F N 3.265 123.251 119.950 0.060 0.000 2.429 140 F HA 0.631 5.158 4.527 0.000 0.000 0.348 140 F C 1.233 177.083 175.800 0.084 0.000 1.109 140 F CA 0.740 58.747 58.000 0.011 0.000 1.232 140 F CB 0.726 39.702 39.000 -0.041 0.000 1.157 140 F HN 0.475 nan 8.300 nan 0.000 0.564 141 H N -0.634 118.509 119.070 0.121 0.000 3.003 141 H HA 0.362 4.918 4.556 0.000 0.000 0.327 141 H C -1.668 173.702 175.328 0.070 0.000 1.353 141 H CA -1.136 54.956 56.048 0.073 0.000 1.142 141 H CB 0.232 30.006 29.762 0.021 0.000 1.864 141 H HN 0.283 nan 8.280 nan 0.000 0.529 142 V N 2.359 122.353 119.914 0.133 0.000 2.585 142 V HA 0.032 4.152 4.120 0.000 0.000 0.296 142 V C 1.291 177.454 176.094 0.115 0.000 1.035 142 V CA 1.028 63.374 62.300 0.076 0.000 1.084 142 V CB 1.005 32.883 31.823 0.091 0.000 0.953 142 V HN 0.903 nan 8.190 nan 0.000 0.483 143 S N 2.339 118.053 115.700 0.024 0.000 2.559 143 S HA 0.664 5.134 4.470 0.000 0.000 0.226 143 S C 0.342 174.971 174.600 0.049 0.000 1.030 143 S CA 0.297 58.529 58.200 0.055 0.000 0.956 143 S CB 0.705 63.878 63.200 -0.045 0.000 0.900 143 S HN 1.322 nan 8.310 nan 0.000 0.510 144 A N -0.131 122.710 122.820 0.036 0.000 2.594 144 A HA 0.747 5.067 4.320 0.000 0.000 0.296 144 A C 0.152 177.755 177.584 0.031 0.000 1.056 144 A CA -0.158 51.898 52.037 0.032 0.000 0.693 144 A CB 0.485 19.498 19.000 0.023 0.000 1.278 144 A HN 1.770 nan 8.150 nan 0.000 0.408 145 G N 0.278 109.096 108.800 0.030 0.000 2.661 145 G HA2 0.375 4.335 3.960 0.000 0.000 0.685 145 G HA3 0.375 4.335 3.960 0.000 0.000 0.685 145 G C -0.463 174.457 174.900 0.033 0.000 1.298 145 G CA -0.096 45.021 45.100 0.029 0.000 0.855 145 G HN 1.821 nan 8.290 nan 0.000 0.560 146 K N 0.487 120.906 120.400 0.033 0.000 2.379 146 K HA 0.317 4.637 4.320 0.000 0.000 0.284 146 K C 0.560 177.185 176.600 0.042 0.000 1.044 146 K CA -0.292 56.016 56.287 0.035 0.000 0.974 146 K CB 0.431 32.950 32.500 0.033 0.000 0.962 146 K HN 0.649 nan 8.250 nan 0.000 0.474 147 N N 6.166 124.893 118.700 0.045 0.000 2.431 147 N HA 0.075 4.815 4.740 0.000 0.000 0.265 147 N C -1.909 173.632 175.510 0.051 0.000 1.184 147 N CA -1.823 51.259 53.050 0.052 0.000 0.943 147 N CB 0.935 39.455 38.487 0.054 0.000 1.080 147 N HN 0.457 nan 8.380 nan 0.000 0.477 148 P HA 0.076 nan 4.420 nan 0.000 0.241 148 P C 0.287 177.623 177.300 0.060 0.000 1.191 148 P CA 0.384 63.519 63.100 0.059 0.000 0.771 148 P CB 0.317 32.057 31.700 0.067 0.000 0.929 149 I N 0.246 120.853 120.570 0.062 0.000 2.471 149 I HA 0.255 4.425 4.170 0.000 0.000 0.286 149 I C 1.570 177.715 176.117 0.047 0.000 1.079 149 I CA 0.906 62.243 61.300 0.061 0.000 1.398 149 I CB 0.138 38.178 38.000 0.066 0.000 1.403 149 I HN 0.136 nan 8.210 nan 0.000 0.530 150 G N 5.355 114.180 108.800 0.042 0.000 2.259 150 G HA2 -0.193 3.767 3.960 0.000 0.000 0.217 150 G HA3 -0.193 3.767 3.960 0.000 0.000 0.217 150 G C 0.175 175.090 174.900 0.025 0.000 1.001 150 G CA -0.673 44.446 45.100 0.031 0.000 0.627 150 G HN 0.425 nan 8.290 nan 0.000 0.501 151 L N 3.382 124.623 121.223 0.030 0.000 2.426 151 L HA 0.347 4.688 4.340 0.000 0.000 0.271 151 L C -1.350 175.529 176.870 0.016 0.000 1.169 151 L CA -1.702 53.154 54.840 0.026 0.000 0.836 151 L CB 0.657 42.737 42.059 0.035 0.000 1.112 151 L HN 0.069 nan 8.230 nan 0.000 0.465 152 P HA 0.062 nan 4.420 nan 0.000 0.271 152 P C -0.839 176.453 177.300 -0.014 0.000 1.218 152 P CA -0.198 62.894 63.100 -0.013 0.000 0.780 152 P CB 1.197 32.889 31.700 -0.014 0.000 0.901 153 V N 4.023 123.902 119.914 -0.059 0.000 2.384 153 V HA 0.393 4.513 4.120 0.000 0.000 0.287 153 V C 0.696 176.703 176.094 -0.145 0.000 1.020 153 V CA -0.532 61.724 62.300 -0.073 0.000 0.850 153 V CB 1.147 32.917 31.823 -0.088 0.000 0.987 153 V HN 0.522 nan 8.190 nan 0.000 0.436 154 R N 2.604 123.068 120.500 -0.061 0.000 2.514 154 R HA 0.694 5.034 4.340 0.000 0.000 0.301 154 R C 0.278 176.517 176.300 -0.101 0.000 0.962 154 R CA -0.256 55.816 56.100 -0.046 0.000 0.882 154 R CB 1.798 32.170 30.300 0.120 0.000 1.143 154 R HN 0.881 nan 8.270 nan 0.000 0.452 155 G N 0.581 109.349 108.800 -0.054 0.000 2.557 155 G HA2 0.162 4.122 3.960 0.000 0.000 0.302 155 G HA3 0.162 4.122 3.960 0.000 0.000 0.302 155 G C 0.947 175.829 174.900 -0.030 0.000 1.311 155 G CA -0.438 44.677 45.100 0.026 0.000 1.030 155 G HN 0.948 nan 8.290 nan 0.000 0.509 156 C N -0.879 118.426 119.300 0.008 0.000 2.437 156 C HA 0.027 4.487 4.460 0.000 0.000 0.283 156 C C 1.671 176.730 174.990 0.115 0.000 1.424 156 C CA 0.744 59.817 59.018 0.091 0.000 1.782 156 C CB -0.942 26.843 27.740 0.076 0.000 1.833 156 C HN 0.636 nan 8.230 nan 0.000 0.532 157 D N 1.081 121.536 120.400 0.091 0.000 2.352 157 D HA 0.001 4.641 4.640 0.000 0.000 0.232 157 D C 1.189 177.536 176.300 0.078 0.000 1.055 157 D CA 0.025 54.070 54.000 0.076 0.000 0.891 157 D CB -0.808 40.030 40.800 0.063 0.000 0.897 157 D HN 0.679 nan 8.370 nan 0.000 0.529 158 L N -1.198 120.093 121.223 0.113 0.000 4.179 158 L HA -0.213 4.127 4.340 0.000 0.000 0.418 158 L C -0.266 176.640 176.870 0.060 0.000 1.168 158 L CA 0.891 55.796 54.840 0.109 0.000 0.972 158 L CB -1.506 40.603 42.059 0.083 0.000 2.005 158 L HN 0.165 nan 8.230 nan 0.000 0.935 159 E N 0.566 120.788 120.200 0.036 0.000 2.212 159 E HA 0.509 4.859 4.350 0.000 0.000 0.270 159 E C 0.149 176.722 176.600 -0.044 0.000 0.956 159 E CA -0.947 55.454 56.400 0.001 0.000 0.825 159 E CB 2.159 31.859 29.700 0.001 0.000 1.167 159 E HN -0.034 nan 8.360 nan 0.000 0.400 160 I N 1.946 122.479 120.570 -0.063 0.000 2.396 160 I HA 0.059 4.229 4.170 0.000 0.000 0.289 160 I C 1.145 177.146 176.117 -0.194 0.000 1.056 160 I CA 0.134 61.365 61.300 -0.115 0.000 1.365 160 I CB 0.435 38.390 38.000 -0.076 0.000 1.407 160 I HN 0.583 nan 8.210 nan 0.000 0.509 161 A N 5.028 127.621 122.820 -0.380 0.000 2.095 161 A HA 0.553 4.873 4.320 0.000 0.000 0.212 161 A C 1.054 178.405 177.584 -0.389 0.000 1.162 161 A CA 0.938 52.651 52.037 -0.540 0.000 0.753 161 A CB 0.094 18.230 19.000 -1.441 0.000 0.840 161 A HN 0.828 nan 8.150 nan 0.000 0.468 162 G N -0.737 107.878 108.800 -0.309 0.000 2.428 162 G HA2 0.474 4.434 3.960 0.000 0.000 0.305 162 G HA3 0.474 4.434 3.960 0.000 0.000 0.305 162 G C -1.560 173.279 174.900 -0.101 0.000 1.260 162 G CA -0.177 44.826 45.100 -0.162 0.000 0.853 162 G HN 0.553 nan 8.290 nan 0.000 0.480 163 K N -0.800 119.572 120.400 -0.047 0.000 2.469 163 K HA 0.724 5.044 4.320 0.000 0.000 0.254 163 K C -1.056 175.552 176.600 0.015 0.000 0.939 163 K CA -0.864 55.414 56.287 -0.015 0.000 0.812 163 K CB 2.649 35.144 32.500 -0.007 0.000 1.301 163 K HN 0.352 nan 8.250 nan 0.000 0.433 164 V N 2.944 122.877 119.914 0.032 0.000 2.479 164 V HA -0.001 4.119 4.120 0.000 0.000 0.281 164 V C 1.088 177.219 176.094 0.062 0.000 1.031 164 V CA -0.155 62.180 62.300 0.058 0.000 1.038 164 V CB 0.839 32.703 31.823 0.067 0.000 0.981 164 V HN 0.767 nan 8.190 nan 0.000 0.478 165 V N -0.090 119.871 119.914 0.079 0.000 3.645 165 V HA 0.513 4.633 4.120 0.000 0.000 0.275 165 V C 0.266 176.423 176.094 0.106 0.000 1.356 165 V CA 0.414 62.762 62.300 0.079 0.000 1.051 165 V CB 0.544 32.408 31.823 0.069 0.000 0.828 165 V HN 0.787 nan 8.190 nan 0.000 0.441 166 D N -1.009 119.479 120.400 0.148 0.000 2.725 166 D HA 0.499 5.139 4.640 0.000 0.000 0.292 166 D C -1.645 174.797 176.300 0.236 0.000 1.288 166 D CA -0.413 53.690 54.000 0.173 0.000 0.784 166 D CB 2.193 43.103 40.800 0.183 0.000 1.308 166 D HN 0.136 nan 8.370 nan 0.000 0.429 167 I N 0.834 121.539 120.570 0.225 0.000 2.474 167 I HA 0.394 4.564 4.170 0.000 0.000 0.294 167 I C -0.707 175.611 176.117 0.335 0.000 1.005 167 I CA -0.751 60.710 61.300 0.269 0.000 1.113 167 I CB 1.608 39.704 38.000 0.160 0.000 1.289 167 I HN 0.168 nan 8.210 nan 0.000 0.436 168 W N 6.267 127.624 121.300 0.094 0.000 2.349 168 W HA 0.542 5.202 4.660 0.000 0.000 0.309 168 W C -0.365 176.193 176.519 0.065 0.000 1.083 168 W CA -0.827 56.570 57.345 0.088 0.000 1.224 168 W CB 1.347 30.911 29.460 0.173 0.000 1.256 168 W HN 0.123 nan 8.180 nan 0.000 0.461 169 V N 0.488 120.446 119.914 0.072 0.000 2.581 169 V HA 0.430 4.550 4.120 0.000 0.000 0.303 169 V C -0.181 175.865 176.094 -0.079 0.000 1.041 169 V CA -1.060 61.218 62.300 -0.036 0.000 0.907 169 V CB 1.984 33.684 31.823 -0.206 0.000 0.994 169 V HN 0.471 nan 8.190 nan 0.000 0.442 170 D N 3.348 123.727 120.400 -0.035 0.000 2.338 170 D HA 0.179 4.819 4.640 0.000 0.000 0.255 170 D C 1.091 177.327 176.300 -0.107 0.000 1.237 170 D CA -0.165 53.816 54.000 -0.032 0.000 0.883 170 D CB 1.126 41.936 40.800 0.017 0.000 1.087 170 D HN 0.486 nan 8.370 nan 0.000 0.485 171 I N 6.353 126.818 120.570 -0.175 0.000 2.133 171 I HA -0.164 4.006 4.170 0.000 0.000 0.238 171 I C -0.531 175.634 176.117 0.081 0.000 1.074 171 I CA 0.936 62.106 61.300 -0.217 0.000 1.342 171 I CB -2.304 35.582 38.000 -0.191 0.000 1.053 171 I HN 0.444 nan 8.210 nan 0.000 0.404 172 P HA -0.144 nan 4.420 nan 0.000 0.217 172 P C 1.014 178.380 177.300 0.111 0.000 1.150 172 P CA 1.475 64.646 63.100 0.119 0.000 0.832 172 P CB -0.137 31.623 31.700 0.100 0.000 0.787 173 E N -0.294 119.958 120.200 0.087 0.000 2.465 173 E HA 0.038 4.388 4.350 0.000 0.000 0.191 173 E C -0.089 176.568 176.600 0.096 0.000 1.053 173 E CA -0.188 56.258 56.400 0.076 0.000 0.869 173 E CB -0.212 29.518 29.700 0.050 0.000 0.977 173 E HN 0.311 nan 8.360 nan 0.000 0.483 174 Q N 0.510 120.406 119.800 0.161 0.000 2.439 174 Q HA -0.211 4.129 4.340 0.000 0.000 0.361 174 Q C -0.298 175.787 176.000 0.143 0.000 1.408 174 Q CA 0.786 56.738 55.803 0.249 0.000 1.052 174 Q CB -1.689 27.173 28.738 0.207 0.000 1.233 174 Q HN 0.430 nan 8.270 nan 0.000 0.347 175 M N -2.765 116.892 119.600 0.095 0.000 2.470 175 M HA 0.774 5.254 4.480 0.000 0.000 0.285 175 M C -0.874 175.451 176.300 0.042 0.000 1.213 175 M CA -0.798 54.536 55.300 0.056 0.000 0.901 175 M CB 1.867 34.485 32.600 0.031 0.000 1.718 175 M HN 0.064 nan 8.290 nan 0.000 0.469 176 A N 2.546 125.389 122.820 0.040 0.000 2.491 176 A HA 0.415 4.735 4.320 0.000 0.000 0.261 176 A C 0.475 178.059 177.584 0.000 0.000 1.101 176 A CA -0.317 51.747 52.037 0.044 0.000 0.772 176 A CB 0.079 19.106 19.000 0.045 0.000 1.043 176 A HN 0.957 nan 8.150 nan 0.000 0.501 177 R N 1.201 121.711 120.500 0.017 0.000 2.225 177 R HA 0.261 4.601 4.340 0.000 0.000 0.194 177 R C -0.795 175.240 176.300 -0.443 0.000 0.949 177 R CA 0.766 56.754 56.100 -0.187 0.000 1.088 177 R CB 0.310 30.541 30.300 -0.114 0.000 1.106 177 R HN 0.696 nan 8.270 nan 0.000 0.566 178 F N 0.063 120.065 119.950 0.085 0.000 2.613 178 F HA 0.468 4.995 4.527 0.000 0.000 0.314 178 F C -0.351 175.485 175.800 0.060 0.000 1.075 178 F CA -0.928 57.081 58.000 0.015 0.000 0.945 178 F CB 1.472 40.392 39.000 -0.132 0.000 1.310 178 F HN -0.320 nan 8.300 nan 0.000 0.467 179 L N 1.358 122.716 121.223 0.225 0.000 2.309 179 L HA 0.444 4.784 4.340 0.000 0.000 0.282 179 L C -0.309 176.623 176.870 0.104 0.000 1.036 179 L CA -0.620 54.325 54.840 0.174 0.000 0.806 179 L CB 1.764 43.901 42.059 0.131 0.000 1.220 179 L HN 0.634 nan 8.230 nan 0.000 0.429 180 E N 2.503 122.776 120.200 0.122 0.000 2.200 180 E HA 0.400 4.750 4.350 0.000 0.000 0.283 180 E C -1.452 175.192 176.600 0.073 0.000 1.015 180 E CA -0.570 55.857 56.400 0.044 0.000 0.819 180 E CB 1.458 31.275 29.700 0.196 0.000 1.081 180 E HN 0.300 nan 8.360 nan 0.000 0.397 181 V N 4.897 124.838 119.914 0.045 0.000 2.409 181 V HA 0.212 4.332 4.120 0.000 0.000 0.291 181 V C -0.113 176.002 176.094 0.035 0.000 1.020 181 V CA -0.769 61.565 62.300 0.057 0.000 0.848 181 V CB 1.445 33.330 31.823 0.104 0.000 0.990 181 V HN 0.743 nan 8.190 nan 0.000 0.430 182 E N 4.555 124.769 120.200 0.023 0.000 2.283 182 E HA 0.544 4.894 4.350 0.000 0.000 0.278 182 E C -1.012 175.583 176.600 -0.009 0.000 1.027 182 E CA -0.441 55.966 56.400 0.011 0.000 0.843 182 E CB 0.998 30.706 29.700 0.013 0.000 1.062 182 E HN 0.585 nan 8.360 nan 0.000 0.401 183 L N 3.737 124.955 121.223 -0.007 0.000 2.376 183 L HA 0.312 4.652 4.340 0.000 0.000 0.267 183 L C 1.611 178.469 176.870 -0.020 0.000 1.035 183 L CA -0.731 54.097 54.840 -0.019 0.000 0.800 183 L CB 0.650 42.712 42.059 0.005 0.000 1.290 183 L HN 0.628 nan 8.230 nan 0.000 0.462 184 K N 0.570 120.955 120.400 -0.024 0.000 2.152 184 K HA -0.193 4.127 4.320 0.000 0.000 0.206 184 K C 1.193 177.786 176.600 -0.011 0.000 1.048 184 K CA 1.914 58.189 56.287 -0.020 0.000 0.933 184 K CB 0.012 32.500 32.500 -0.020 0.000 0.721 184 K HN 0.796 nan 8.250 nan 0.000 0.447 185 D N -1.352 119.044 120.400 -0.008 0.000 2.349 185 D HA 0.009 4.649 4.640 0.000 0.000 0.224 185 D C 1.105 177.402 176.300 -0.006 0.000 1.029 185 D CA 0.914 54.910 54.000 -0.006 0.000 0.879 185 D CB 0.260 41.057 40.800 -0.006 0.000 0.906 185 D HN 0.423 nan 8.370 nan 0.000 0.528 186 G N 0.061 108.858 108.800 -0.006 0.000 2.194 186 G HA2 -0.277 3.683 3.960 0.000 0.000 0.236 186 G HA3 -0.277 3.683 3.960 0.000 0.000 0.236 186 G C 0.441 175.340 174.900 -0.002 0.000 0.987 186 G CA 0.389 45.488 45.100 -0.003 0.000 0.635 186 G HN 0.803 nan 8.290 nan 0.000 0.520 187 S N 0.032 115.728 115.700 -0.006 0.000 2.645 187 S HA 0.760 5.231 4.470 0.000 0.000 0.266 187 S C 0.279 174.874 174.600 -0.008 0.000 1.258 187 S CA 0.753 58.946 58.200 -0.011 0.000 0.990 187 S CB 1.876 65.063 63.200 -0.021 0.000 0.967 187 S HN 1.704 nan 8.310 nan 0.000 0.556 188 T N -1.142 113.402 114.554 -0.016 0.000 2.916 188 T HA 0.791 5.141 4.350 0.000 0.000 0.292 188 T C -0.836 173.827 174.700 -0.062 0.000 1.064 188 T CA -1.115 60.973 62.100 -0.019 0.000 1.011 188 T CB 1.325 70.194 68.868 0.002 0.000 1.152 188 T HN 0.656 nan 8.240 nan 0.000 0.510 189 R N 0.483 120.943 120.500 -0.067 0.000 2.867 189 R HA 0.590 4.930 4.340 0.000 0.000 0.268 189 R C -0.979 175.211 176.300 -0.184 0.000 1.014 189 R CA -0.964 55.056 56.100 -0.133 0.000 0.946 189 R CB 1.607 31.863 30.300 -0.074 0.000 1.208 189 R HN 0.693 nan 8.270 nan 0.000 0.477 190 L N 2.115 123.155 121.223 -0.306 0.000 2.309 190 L HA 0.468 4.808 4.340 0.000 0.000 0.282 190 L C -0.409 176.409 176.870 -0.087 0.000 1.036 190 L CA -0.929 53.700 54.840 -0.353 0.000 0.806 190 L CB 0.997 42.546 42.059 -0.851 0.000 1.220 190 L HN 0.104 nan 8.230 nan 0.000 0.429 191 L N 4.311 125.583 121.223 0.082 0.000 2.313 191 L HA 0.489 4.829 4.340 0.000 0.000 0.283 191 L C -2.244 174.775 176.870 0.250 0.000 1.013 191 L CA -1.856 53.073 54.840 0.148 0.000 0.816 191 L CB 1.646 43.774 42.059 0.115 0.000 1.236 191 L HN 0.226 nan 8.230 nan 0.000 0.419 192 P HA 0.064 nan 4.420 nan 0.000 0.265 192 P C 0.739 177.982 177.300 -0.094 0.000 1.193 192 P CA -0.208 62.828 63.100 -0.107 0.000 0.765 192 P CB 0.634 32.284 31.700 -0.083 0.000 0.823 193 M N 3.134 122.632 119.600 -0.170 0.000 2.279 193 M HA -0.171 4.309 4.480 0.000 0.000 0.264 193 M C 1.342 177.611 176.300 -0.051 0.000 1.062 193 M CA 1.953 57.209 55.300 -0.073 0.000 1.099 193 M CB -0.918 31.628 32.600 -0.089 0.000 1.394 193 M HN 0.298 nan 8.290 nan 0.000 0.426 194 Q N -1.377 118.375 119.800 -0.080 0.000 2.472 194 Q HA 0.073 4.413 4.340 0.000 0.000 0.208 194 Q C 0.783 176.768 176.000 -0.025 0.000 0.958 194 Q CA 0.796 56.569 55.803 -0.050 0.000 0.932 194 Q CB 0.014 28.713 28.738 -0.065 0.000 1.007 194 Q HN 0.377 nan 8.270 nan 0.000 0.508 195 M N -0.148 119.441 119.600 -0.018 0.000 2.412 195 M HA 0.243 4.723 4.480 0.000 0.000 0.315 195 M C -0.259 176.052 176.300 0.018 0.000 1.092 195 M CA -0.050 55.248 55.300 -0.003 0.000 0.974 195 M CB 0.486 33.080 32.600 -0.010 0.000 1.437 195 M HN -0.035 nan 8.290 nan 0.000 0.524 196 V N -1.177 118.755 119.914 0.030 0.000 2.914 196 V HA 0.714 4.834 4.120 0.000 0.000 0.314 196 V C -0.789 175.343 176.094 0.064 0.000 1.084 196 V CA -0.997 61.337 62.300 0.056 0.000 0.963 196 V CB 2.874 34.736 31.823 0.065 0.000 1.025 196 V HN 0.303 nan 8.190 nan 0.000 0.432 197 K N 2.721 123.178 120.400 0.094 0.000 2.450 197 K HA 0.691 5.011 4.320 0.000 0.000 0.257 197 K C -1.469 175.184 176.600 0.089 0.000 0.953 197 K CA -0.630 55.711 56.287 0.090 0.000 0.844 197 K CB 1.987 34.555 32.500 0.113 0.000 1.103 197 K HN 0.734 nan 8.250 nan 0.000 0.429 198 V N 5.396 125.348 119.914 0.065 0.000 2.408 198 V HA 0.150 4.270 4.120 0.000 0.000 0.267 198 V C 0.020 176.144 176.094 0.050 0.000 1.047 198 V CA -0.235 62.100 62.300 0.059 0.000 0.937 198 V CB 0.824 32.678 31.823 0.050 0.000 0.999 198 V HN 0.838 nan 8.190 nan 0.000 0.472 199 Q N 2.380 122.211 119.800 0.051 0.000 2.385 199 Q HA 0.361 4.701 4.340 0.000 0.000 0.262 199 Q C 1.308 177.327 176.000 0.032 0.000 1.050 199 Q CA -0.191 55.634 55.803 0.037 0.000 0.903 199 Q CB 1.512 30.271 28.738 0.035 0.000 1.325 199 Q HN 0.763 nan 8.270 nan 0.000 0.485 200 S N 0.242 115.956 115.700 0.023 0.000 2.399 200 S HA -0.153 4.317 4.470 0.000 0.000 0.231 200 S C 0.932 175.545 174.600 0.022 0.000 1.022 200 S CA 1.766 59.978 58.200 0.021 0.000 0.983 200 S CB -0.266 62.943 63.200 0.015 0.000 0.803 200 S HN 0.750 nan 8.310 nan 0.000 0.480 201 N N 1.190 119.904 118.700 0.023 0.000 2.160 201 N HA 0.194 4.934 4.740 0.000 0.000 0.226 201 N C 0.016 175.543 175.510 0.028 0.000 1.256 201 N CA -0.458 52.606 53.050 0.022 0.000 0.890 201 N CB 0.230 38.727 38.487 0.016 0.000 1.116 201 N HN 0.786 nan 8.380 nan 0.000 0.517 202 R N -2.084 118.439 120.500 0.038 0.000 2.741 202 R HA 0.591 4.931 4.340 0.000 0.000 0.276 202 R C -2.121 174.219 176.300 0.065 0.000 1.028 202 R CA -0.913 55.217 56.100 0.049 0.000 0.865 202 R CB 0.600 30.937 30.300 0.061 0.000 1.268 202 R HN -0.199 nan 8.270 nan 0.000 0.475 203 V N 1.148 121.105 119.914 0.073 0.000 2.417 203 V HA 0.372 4.492 4.120 0.000 0.000 0.291 203 V C -0.982 175.189 176.094 0.127 0.000 1.024 203 V CA -0.657 61.699 62.300 0.094 0.000 0.861 203 V CB 1.264 33.134 31.823 0.078 0.000 0.985 203 V HN 0.746 nan 8.190 nan 0.000 0.436 204 H N 3.423 122.526 119.070 0.055 0.000 2.457 204 H HA 0.714 5.270 4.556 0.000 0.000 0.335 204 H C -1.030 174.352 175.328 0.089 0.000 1.115 204 H CA -0.454 55.633 56.048 0.065 0.000 1.219 204 H CB 1.875 31.664 29.762 0.046 0.000 1.471 204 H HN 0.379 nan 8.280 nan 0.000 0.491 205 V N 6.001 125.681 119.914 -0.390 0.000 2.305 205 V HA 0.085 4.205 4.120 0.000 0.000 0.275 205 V C 0.669 176.595 176.094 -0.280 0.000 1.020 205 V CA -0.837 61.369 62.300 -0.157 0.000 0.811 205 V CB 1.009 32.884 31.823 0.086 0.000 1.031 205 V HN 0.861 nan 8.190 nan 0.000 0.439 206 N N 3.502 122.132 118.700 -0.117 0.000 2.205 206 N HA -0.150 4.590 4.740 0.000 0.000 0.186 206 N C 1.843 177.345 175.510 -0.014 0.000 1.015 206 N CA 1.645 54.701 53.050 0.009 0.000 0.862 206 N CB 0.169 38.709 38.487 0.088 0.000 0.986 206 N HN 0.776 nan 8.380 nan 0.000 0.429 207 A N 0.027 122.821 122.820 -0.043 0.000 2.021 207 A HA 0.169 4.489 4.320 0.000 0.000 0.216 207 A C 0.857 178.390 177.584 -0.085 0.000 1.163 207 A CA 0.460 52.459 52.037 -0.063 0.000 0.676 207 A CB 0.153 19.108 19.000 -0.074 0.000 0.818 207 A HN 0.150 nan 8.150 nan 0.000 0.453 208 L N 0.510 121.679 121.223 -0.089 0.000 2.381 208 L HA 0.391 4.731 4.340 0.000 0.000 0.268 208 L C 0.045 176.960 176.870 0.074 0.000 0.997 208 L CA -0.817 53.968 54.840 -0.092 0.000 0.818 208 L CB 2.266 44.099 42.059 -0.377 0.000 1.310 208 L HN 0.241 nan 8.230 nan 0.000 0.416 209 S N -0.453 115.306 115.700 0.099 0.000 2.617 209 S HA 0.153 4.623 4.470 0.000 0.000 0.269 209 S C 1.167 175.947 174.600 0.300 0.000 1.292 209 S CA -0.136 58.158 58.200 0.157 0.000 1.010 209 S CB 1.589 64.847 63.200 0.097 0.000 0.944 209 S HN 0.758 nan 8.310 nan 0.000 0.536 210 S N 0.564 116.404 115.700 0.233 0.000 2.400 210 S HA -0.219 4.251 4.470 0.000 0.000 0.232 210 S C 1.309 176.064 174.600 0.259 0.000 1.025 210 S CA 1.300 59.618 58.200 0.197 0.000 0.993 210 S CB -0.942 62.259 63.200 0.002 0.000 0.808 210 S HN 0.909 nan 8.310 nan 0.000 0.478 211 D N 1.291 121.800 120.400 0.182 0.000 2.363 211 D HA -0.021 4.619 4.640 0.000 0.000 0.220 211 D C 1.589 177.996 176.300 0.178 0.000 0.994 211 D CA 0.326 54.414 54.000 0.146 0.000 0.890 211 D CB -0.286 40.569 40.800 0.092 0.000 0.906 211 D HN 0.476 nan 8.370 nan 0.000 0.530 212 L N -0.829 120.529 121.223 0.226 0.000 2.592 212 L HA 0.155 4.495 4.340 0.000 0.000 0.227 212 L C 1.525 178.528 176.870 0.222 0.000 1.127 212 L CA -0.228 54.736 54.840 0.206 0.000 0.884 212 L CB -0.190 41.935 42.059 0.110 0.000 1.065 212 L HN -0.165 nan 8.230 nan 0.000 0.457 213 F N 0.692 120.697 119.950 0.092 0.000 2.206 213 F HA -0.118 4.409 4.527 0.000 0.000 0.298 213 F C 2.617 178.412 175.800 -0.010 0.000 1.090 213 F CA 1.170 59.201 58.000 0.051 0.000 1.323 213 F CB -0.529 38.482 39.000 0.018 0.000 1.028 213 F HN 0.055 nan 8.300 nan 0.000 0.492 214 A N 0.050 122.971 122.820 0.169 0.000 1.948 214 A HA -0.153 4.167 4.320 0.000 0.000 0.220 214 A C 2.455 180.014 177.584 -0.043 0.000 1.177 214 A CA 1.907 53.976 52.037 0.053 0.000 0.636 214 A CB -1.538 17.492 19.000 0.050 0.000 0.815 214 A HN 0.401 nan 8.150 nan 0.000 0.449 215 G N -0.979 107.790 108.800 -0.052 0.000 2.880 215 G HA2 0.296 4.256 3.960 0.000 0.000 0.209 215 G HA3 0.296 4.256 3.960 0.000 0.000 0.209 215 G C 0.539 175.000 174.900 -0.731 0.000 1.157 215 G CA -0.263 44.721 45.100 -0.194 0.000 0.779 215 G HN 0.462 nan 8.290 nan 0.000 0.539 216 I N 1.959 122.061 120.570 -0.780 0.000 2.821 216 I HA 0.024 4.194 4.170 0.000 0.000 0.294 216 I C -1.884 173.878 176.117 -0.591 0.000 1.210 216 I CA -1.250 59.494 61.300 -0.927 0.000 1.430 216 I CB 0.682 38.427 38.000 -0.425 0.000 1.356 216 I HN -0.056 nan 8.210 nan 0.000 0.563 217 P HA -0.014 nan 4.420 nan 0.000 0.264 217 P C -0.316 176.803 177.300 -0.301 0.000 1.183 217 P CA 0.033 62.912 63.100 -0.367 0.000 0.763 217 P CB 0.360 31.854 31.700 -0.344 0.000 0.807 218 T N 0.964 115.372 114.554 -0.243 0.000 2.902 218 T HA 0.637 4.987 4.350 0.000 0.000 0.280 218 T C 0.449 175.024 174.700 -0.209 0.000 0.992 218 T CA -0.902 61.072 62.100 -0.210 0.000 1.015 218 T CB 0.520 69.295 68.868 -0.155 0.000 1.044 218 T HN 0.310 nan 8.240 nan 0.000 0.520 219 I N -0.387 120.062 120.570 -0.202 0.000 2.488 219 I HA 0.479 4.649 4.170 0.000 0.000 0.299 219 I C 1.299 177.348 176.117 -0.113 0.000 0.984 219 I CA -1.243 59.948 61.300 -0.182 0.000 1.250 219 I CB 1.638 39.506 38.000 -0.220 0.000 1.389 219 I HN 0.895 nan 8.210 nan 0.000 0.488 220 K N 3.033 123.379 120.400 -0.090 0.000 2.167 220 K HA 0.035 4.355 4.320 0.000 0.000 0.203 220 K C 0.721 177.302 176.600 -0.032 0.000 1.052 220 K CA 0.666 56.917 56.287 -0.061 0.000 0.956 220 K CB 0.113 32.579 32.500 -0.057 0.000 0.735 220 K HN 0.658 nan 8.250 nan 0.000 0.451 221 S N 1.172 116.863 115.700 -0.014 0.000 2.472 221 S HA 0.328 4.798 4.470 0.000 0.000 0.303 221 S C -1.997 172.639 174.600 0.059 0.000 1.099 221 S CA -1.957 56.252 58.200 0.015 0.000 1.077 221 S CB 1.746 64.957 63.200 0.019 0.000 1.031 221 S HN 0.045 nan 8.310 nan 0.000 0.487 222 P HA -0.005 nan 4.420 nan 0.000 0.226 222 P C 0.861 178.290 177.300 0.214 0.000 1.153 222 P CA 1.029 64.203 63.100 0.124 0.000 0.777 222 P CB -0.263 31.479 31.700 0.071 0.000 0.794 223 T N -3.577 111.042 114.554 0.108 0.000 3.085 223 T HA 0.250 4.600 4.350 0.000 0.000 0.264 223 T C 0.296 174.963 174.700 -0.055 0.000 1.019 223 T CA -0.457 61.610 62.100 -0.055 0.000 0.910 223 T CB -0.185 68.618 68.868 -0.107 0.000 1.059 223 T HN 0.330 nan 8.240 nan 0.000 0.542 224 E N -0.541 119.765 120.200 0.177 0.000 2.433 224 E HA 0.717 5.067 4.350 0.000 0.000 0.278 224 E C -1.974 174.791 176.600 0.275 0.000 0.976 224 E CA -1.275 55.246 56.400 0.201 0.000 0.793 224 E CB 2.193 31.934 29.700 0.068 0.000 1.311 224 E HN -0.004 nan 8.360 nan 0.000 0.460 225 V N 1.421 121.459 119.914 0.207 0.000 2.686 225 V HA 0.526 4.646 4.120 0.000 0.000 0.306 225 V C -0.603 175.496 176.094 0.010 0.000 1.065 225 V CA 0.082 62.395 62.300 0.022 0.000 0.894 225 V CB 2.049 33.785 31.823 -0.146 0.000 1.004 225 V HN 0.953 nan 8.190 nan 0.000 0.424 226 T N 4.043 118.576 114.554 -0.035 0.000 2.918 226 T HA 0.446 4.796 4.350 0.000 0.000 0.283 226 T C 1.272 175.962 174.700 -0.015 0.000 1.001 226 T CA -0.521 61.568 62.100 -0.017 0.000 1.041 226 T CB 1.289 70.138 68.868 -0.033 0.000 1.028 226 T HN 0.518 nan 8.240 nan 0.000 0.511 227 L N 0.867 122.096 121.223 0.010 0.000 2.083 227 L HA -0.023 4.317 4.340 0.000 0.000 0.209 227 L C 2.546 179.423 176.870 0.011 0.000 1.083 227 L CA 0.854 55.709 54.840 0.026 0.000 0.752 227 L CB -0.755 41.325 42.059 0.035 0.000 0.899 227 L HN 0.601 nan 8.230 nan 0.000 0.433 228 L N 0.159 121.375 121.223 -0.012 0.000 2.012 228 L HA -0.230 4.110 4.340 0.000 0.000 0.210 228 L C 2.382 179.171 176.870 -0.135 0.000 1.073 228 L CA 1.846 56.658 54.840 -0.047 0.000 0.748 228 L CB -0.469 41.546 42.059 -0.074 0.000 0.891 228 L HN 0.207 nan 8.230 nan 0.000 0.431 229 E N -0.665 119.446 120.200 -0.148 0.000 2.077 229 E HA -0.223 4.127 4.350 0.000 0.000 0.193 229 E C 2.050 178.547 176.600 -0.173 0.000 0.989 229 E CA 1.400 57.676 56.400 -0.206 0.000 0.800 229 E CB -0.116 29.462 29.700 -0.203 0.000 0.746 229 E HN 0.610 nan 8.360 nan 0.000 0.452 230 E N 0.661 120.805 120.200 -0.093 0.000 2.085 230 E HA -0.222 4.128 4.350 0.000 0.000 0.194 230 E C 1.650 178.283 176.600 0.054 0.000 0.994 230 E CA 1.295 57.703 56.400 0.012 0.000 0.801 230 E CB -0.074 29.709 29.700 0.138 0.000 0.743 230 E HN 0.186 nan 8.360 nan 0.000 0.453 231 D N 0.299 120.725 120.400 0.043 0.000 2.144 231 D HA -0.092 4.548 4.640 0.000 0.000 0.200 231 D C 1.720 178.080 176.300 0.101 0.000 0.978 231 D CA 1.013 55.076 54.000 0.104 0.000 0.833 231 D CB 0.152 41.045 40.800 0.156 0.000 0.961 231 D HN 0.023 nan 8.370 nan 0.000 0.470 232 K N -0.202 120.150 120.400 -0.081 0.000 2.057 232 K HA -0.040 4.280 4.320 0.000 0.000 0.206 232 K C 2.159 178.727 176.600 -0.054 0.000 1.050 232 K CA 0.693 56.853 56.287 -0.212 0.000 0.935 232 K CB 0.013 32.173 32.500 -0.566 0.000 0.715 232 K HN 0.196 nan 8.250 nan 0.000 0.439 233 I N 0.876 121.398 120.570 -0.080 0.000 2.142 233 I HA -0.353 3.817 4.170 0.000 0.000 0.240 233 I C 2.458 178.628 176.117 0.088 0.000 1.078 233 I CA 1.078 62.354 61.300 -0.041 0.000 1.343 233 I CB -0.373 37.562 38.000 -0.107 0.000 1.046 233 I HN 0.234 nan 8.210 nan 0.000 0.405 234 C N 0.865 120.237 119.300 0.120 0.000 2.429 234 C HA -0.104 4.356 4.460 0.000 0.000 0.277 234 C C 2.976 178.037 174.990 0.118 0.000 1.262 234 C CA 0.973 60.066 59.018 0.125 0.000 1.733 234 C CB -1.823 25.987 27.740 0.116 0.000 2.010 234 C HN 0.695 nan 8.230 nan 0.000 0.483 235 G N -1.185 107.706 108.800 0.151 0.000 2.421 235 G HA2 -0.296 3.664 3.960 0.000 0.000 0.216 235 G HA3 -0.296 3.664 3.960 0.000 0.000 0.216 235 G C 1.414 176.422 174.900 0.180 0.000 1.171 235 G CA 1.103 46.306 45.100 0.172 0.000 0.775 235 G HN 0.600 nan 8.290 nan 0.000 0.543 236 Y N 1.103 121.443 120.300 0.067 0.000 2.145 236 Y HA -0.149 4.401 4.550 0.000 0.000 0.286 236 Y C 2.877 178.777 175.900 0.001 0.000 1.145 236 Y CA 1.831 59.955 58.100 0.040 0.000 1.148 236 Y CB -0.247 38.207 38.460 -0.009 0.000 0.981 236 Y HN 0.042 nan 8.280 nan 0.000 0.507 237 V N 0.523 120.545 119.914 0.181 0.000 2.295 237 V HA -0.352 3.768 4.120 0.000 0.000 0.246 237 V C 2.674 178.739 176.094 -0.047 0.000 1.049 237 V CA 1.953 64.272 62.300 0.032 0.000 1.024 237 V CB -1.633 30.213 31.823 0.039 0.000 0.648 237 V HN 0.576 nan 8.190 nan 0.000 0.447 238 A N 0.516 123.331 122.820 -0.009 0.000 1.972 238 A HA -0.074 4.246 4.320 0.000 0.000 0.219 238 A C 2.357 179.902 177.584 -0.065 0.000 1.169 238 A CA 1.774 53.793 52.037 -0.031 0.000 0.635 238 A CB -1.093 17.903 19.000 -0.007 0.000 0.810 238 A HN 0.560 nan 8.150 nan 0.000 0.446 239 G N -0.668 108.098 108.800 -0.057 0.000 2.471 239 G HA2 0.083 4.043 3.960 0.000 0.000 0.219 239 G HA3 0.083 4.043 3.960 0.000 0.000 0.219 239 G C 1.394 176.238 174.900 -0.093 0.000 1.125 239 G CA 1.065 46.137 45.100 -0.047 0.000 0.775 239 G HN 0.672 nan 8.290 nan 0.000 0.548 240 G N 1.017 109.725 108.800 -0.154 0.000 2.448 240 G HA2 -0.147 3.813 3.960 0.000 0.000 0.219 240 G HA3 -0.147 3.813 3.960 0.000 0.000 0.219 240 G C 1.732 176.567 174.900 -0.108 0.000 1.127 240 G CA 0.634 45.649 45.100 -0.142 0.000 0.766 240 G HN 0.446 nan 8.290 nan 0.000 0.552 241 L N -0.429 120.723 121.223 -0.118 0.000 2.012 241 L HA -0.084 4.256 4.340 0.000 0.000 0.210 241 L C 2.872 179.653 176.870 -0.148 0.000 1.073 241 L CA 1.722 56.498 54.840 -0.107 0.000 0.748 241 L CB -0.295 41.708 42.059 -0.094 0.000 0.891 241 L HN 0.307 nan 8.230 nan 0.000 0.431 242 M N -1.749 117.690 119.600 -0.269 0.000 2.248 242 M HA -0.152 4.328 4.480 0.000 0.000 0.265 242 M C 1.697 177.812 176.300 -0.308 0.000 1.079 242 M CA 1.644 56.709 55.300 -0.392 0.000 1.150 242 M CB 0.160 32.319 32.600 -0.736 0.000 1.366 242 M HN 0.101 nan 8.290 nan 0.000 0.433 243 Y N -0.647 119.612 120.300 -0.068 0.000 2.458 243 Y HA 0.388 4.938 4.550 0.000 0.000 0.254 243 Y C 2.288 178.148 175.900 -0.067 0.000 1.120 243 Y CA 0.230 58.290 58.100 -0.068 0.000 1.282 243 Y CB -0.834 37.572 38.460 -0.089 0.000 1.109 243 Y HN 0.285 nan 8.280 nan 0.000 0.526 244 A N 0.557 123.407 122.820 0.050 0.000 2.015 244 A HA 0.010 4.330 4.320 0.000 0.000 0.219 244 A C 2.490 180.095 177.584 0.035 0.000 1.163 244 A CA 1.375 53.426 52.037 0.024 0.000 0.646 244 A CB -1.023 17.974 19.000 -0.005 0.000 0.806 244 A HN 0.383 nan 8.150 nan 0.000 0.448 245 A N -0.141 122.698 122.820 0.031 0.000 1.670 245 A HA -0.238 4.082 4.320 0.000 0.000 0.312 245 A C -0.828 176.776 177.584 0.035 0.000 3.495 245 A CA 2.217 54.273 52.037 0.033 0.000 0.917 245 A CB -2.531 16.495 19.000 0.044 0.000 0.783 245 A HN 0.584 nan 8.150 nan 0.000 0.530 246 P HA 0.490 nan 4.420 nan 0.000 0.307 246 P C -1.353 175.966 177.300 0.031 0.000 1.417 246 P CA -0.700 62.419 63.100 0.033 0.000 0.973 246 P CB 1.647 33.366 31.700 0.031 0.000 1.048 247 K N 1.399 121.817 120.400 0.030 0.000 5.829 247 K HA -0.180 4.140 4.320 0.000 0.000 0.459 247 K C 0.414 177.028 176.600 0.023 0.000 1.139 247 K CA 0.742 57.046 56.287 0.028 0.000 1.349 247 K CB -0.930 31.588 32.500 0.031 0.000 1.801 247 K HN 0.842 nan 8.250 nan 0.000 0.385 248 R N 0.000 120.512 120.500 0.020 0.000 2.786 248 R HA 0.000 4.340 4.340 0.000 0.000 0.208 248 R CA 0.000 56.112 56.100 0.020 0.000 0.921 248 R CB 0.000 30.310 30.300 0.017 0.000 0.687 248 R HN 0.000 nan 8.270 nan 0.000 0.535