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 4blm_1_B DATA FIRST_RESID 31 DATA SEQUENCE DDFAKLEEQF DAKLGIFALD TGTNRTVXAY RPDERFAFAS TIKALTVGVL DATA SEQUENCE LQQXXKSIED LNQRITYTRD DLVNYNPITE KHVDTGMTLK ELADASLRYS DATA SEQUENCE DNAAQNLILK QIGGPESLKK ELRKIGDEVT NPERFEPELN EVNPGETQDT DATA SEQUENCE STARALVTSL RAFALEDKLP SEKRELLIDW MKRNTTGDAL IRAGVPDGWE DATA SEQUENCE VADKTGAAXS YGTRNDIAII WPXPKGDPVV LAVLSSRDKK DAKYDDKLIA DATA SEQUENCE EATKVVMKAL N 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 31 D HA 0.000 nan 4.640 nan 0.000 0.175 31 D C 0.000 176.248 176.300 -0.087 0.000 2.045 31 D CA 0.000 54.002 54.000 0.003 0.000 0.868 31 D CB 0.000 40.798 40.800 -0.003 0.000 0.688 32 D N -0.310 119.967 120.400 -0.205 0.000 2.133 32 D HA -0.104 4.533 4.640 -0.005 0.000 0.195 32 D C 1.613 177.680 176.300 -0.389 0.000 0.997 32 D CA 1.299 55.095 54.000 -0.340 0.000 0.840 32 D CB -0.042 40.460 40.800 -0.498 0.000 0.947 32 D HN 0.209 nan 8.370 nan 0.000 0.452 33 F N 0.701 120.478 119.950 -0.288 0.000 2.206 33 F HA 0.067 4.591 4.527 -0.004 0.000 0.298 33 F C 2.411 177.962 175.800 -0.416 0.000 1.090 33 F CA 0.693 58.370 58.000 -0.538 0.000 1.323 33 F CB -0.914 37.379 39.000 -1.178 0.000 1.028 33 F HN -0.086 nan 8.300 nan 0.000 0.492 34 A N 0.143 122.900 122.820 -0.105 0.000 1.883 34 A HA -0.277 4.040 4.320 -0.005 0.000 0.217 34 A C 2.288 179.910 177.584 0.063 0.000 1.186 34 A CA 2.060 54.144 52.037 0.078 0.000 0.624 34 A CB -0.865 18.219 19.000 0.140 0.000 0.822 34 A HN 0.349 nan 8.150 nan 0.000 0.444 35 K N -0.452 119.959 120.400 0.018 0.000 2.103 35 K HA -0.108 4.209 4.320 -0.005 0.000 0.207 35 K C 1.872 178.516 176.600 0.072 0.000 1.048 35 K CA 1.495 57.797 56.287 0.025 0.000 0.930 35 K CB -0.305 32.185 32.500 -0.016 0.000 0.716 35 K HN 0.524 nan 8.250 nan 0.000 0.444 36 L N 0.480 121.756 121.223 0.089 0.000 2.056 36 L HA -0.152 4.185 4.340 -0.005 0.000 0.207 36 L C 2.227 179.255 176.870 0.263 0.000 1.078 36 L CA 1.307 56.273 54.840 0.209 0.000 0.749 36 L CB -0.380 41.759 42.059 0.132 0.000 0.901 36 L HN 0.249 nan 8.230 nan 0.000 0.433 37 E N -0.027 120.277 120.200 0.173 0.000 2.153 37 E HA -0.277 4.070 4.350 -0.005 0.000 0.194 37 E C 1.991 178.697 176.600 0.176 0.000 0.988 37 E CA 1.388 57.902 56.400 0.190 0.000 0.811 37 E CB 0.033 29.851 29.700 0.197 0.000 0.746 37 E HN 0.534 nan 8.360 nan 0.000 0.466 38 E N 1.262 121.544 120.200 0.137 0.000 2.033 38 E HA -0.205 4.142 4.350 -0.005 0.000 0.189 38 E C 2.012 178.648 176.600 0.060 0.000 0.979 38 E CA 0.875 57.329 56.400 0.089 0.000 0.802 38 E CB 0.013 29.751 29.700 0.064 0.000 0.763 38 E HN 0.184 nan 8.360 nan 0.000 0.449 39 Q N -0.829 119.000 119.800 0.049 0.000 2.181 39 Q HA -0.124 4.213 4.340 -0.005 0.000 0.205 39 Q C 1.149 177.013 176.000 -0.226 0.000 0.980 39 Q CA 1.367 57.107 55.803 -0.105 0.000 0.862 39 Q CB -0.011 28.627 28.738 -0.166 0.000 0.905 39 Q HN 0.353 nan 8.270 nan 0.000 0.429 40 F N -0.187 119.784 119.950 0.036 0.000 2.653 40 F HA 0.138 4.662 4.527 -0.005 0.000 0.304 40 F C -0.053 175.781 175.800 0.056 0.000 1.092 40 F CA -0.394 57.633 58.000 0.045 0.000 1.279 40 F CB 0.541 39.571 39.000 0.050 0.000 1.044 40 F HN -0.089 nan 8.300 nan 0.000 0.564 41 D N 1.441 121.949 120.400 0.180 0.000 2.697 41 D HA -0.159 4.478 4.640 -0.005 0.000 0.235 41 D C -0.268 176.134 176.300 0.170 0.000 1.167 41 D CA 0.839 54.924 54.000 0.140 0.000 0.656 41 D CB -0.613 40.246 40.800 0.099 0.000 1.025 41 D HN 0.393 nan 8.370 nan 0.000 0.419 42 A N 0.745 123.680 122.820 0.192 0.000 2.583 42 A HA 0.715 5.032 4.320 -0.005 0.000 0.289 42 A C -0.775 176.926 177.584 0.195 0.000 1.151 42 A CA -0.804 51.346 52.037 0.189 0.000 0.695 42 A CB 1.453 20.565 19.000 0.186 0.000 1.290 42 A HN 0.168 nan 8.150 nan 0.000 0.419 43 K N 0.567 121.100 120.400 0.221 0.000 2.235 43 K HA 0.605 4.922 4.320 -0.005 0.000 0.266 43 K C -1.770 175.016 176.600 0.309 0.000 0.980 43 K CA -0.530 55.925 56.287 0.280 0.000 0.849 43 K CB 1.023 33.693 32.500 0.283 0.000 1.098 43 K HN 0.499 nan 8.250 nan 0.000 0.445 44 L N 2.815 124.213 121.223 0.293 0.000 2.317 44 L HA 0.595 4.932 4.340 -0.005 0.000 0.281 44 L C -0.351 176.639 176.870 0.199 0.000 1.024 44 L CA -0.012 54.913 54.840 0.142 0.000 0.810 44 L CB 1.854 43.982 42.059 0.115 0.000 1.240 44 L HN 0.742 nan 8.230 nan 0.000 0.427 45 G N 5.767 114.486 108.800 -0.135 0.000 2.675 45 G HA2 0.630 4.587 3.960 -0.005 0.000 0.297 45 G HA3 0.630 4.587 3.960 -0.005 0.000 0.297 45 G C -1.121 173.692 174.900 -0.146 0.000 1.399 45 G CA -0.214 44.842 45.100 -0.074 0.000 0.981 45 G HN 0.476 nan 8.290 nan 0.000 0.519 46 I N 1.813 122.340 120.570 -0.072 0.000 2.545 46 I HA 0.556 4.723 4.170 -0.005 0.000 0.292 46 I C -1.428 174.709 176.117 0.033 0.000 1.040 46 I CA -0.930 60.293 61.300 -0.128 0.000 1.068 46 I CB 2.504 40.240 38.000 -0.440 0.000 1.251 46 I HN 0.409 nan 8.210 nan 0.000 0.424 47 F N 5.725 125.611 119.950 -0.106 0.000 2.607 47 F HA 0.756 5.281 4.527 -0.003 0.000 0.322 47 F C -0.961 174.809 175.800 -0.049 0.000 1.176 47 F CA -0.357 57.606 58.000 -0.061 0.000 0.977 47 F CB 1.453 40.431 39.000 -0.037 0.000 1.242 47 F HN 0.441 nan 8.300 nan 0.000 0.465 48 A N 5.493 127.887 122.820 -0.711 0.000 2.414 48 A HA 0.828 5.145 4.320 -0.005 0.000 0.306 48 A C -2.465 174.722 177.584 -0.662 0.000 1.054 48 A CA -0.648 51.105 52.037 -0.473 0.000 0.724 48 A CB 1.712 20.573 19.000 -0.232 0.000 1.267 48 A HN 0.805 nan 8.150 nan 0.000 0.418 49 L N 1.966 122.965 121.223 -0.373 0.000 2.404 49 L HA 0.496 4.833 4.340 -0.005 0.000 0.272 49 L C -1.022 175.769 176.870 -0.131 0.000 0.980 49 L CA -0.397 54.297 54.840 -0.243 0.000 0.836 49 L CB 1.685 43.687 42.059 -0.095 0.000 1.238 49 L HN 0.697 nan 8.230 nan 0.000 0.408 50 D N 2.702 123.040 120.400 -0.103 0.000 2.352 50 D HA 0.042 4.679 4.640 -0.005 0.000 0.245 50 D C 1.173 177.441 176.300 -0.053 0.000 1.224 50 D CA 0.443 54.404 54.000 -0.066 0.000 0.879 50 D CB 1.421 42.198 40.800 -0.039 0.000 1.057 50 D HN 0.754 nan 8.370 nan 0.000 0.491 51 T N 0.588 115.104 114.554 -0.062 0.000 3.051 51 T HA 0.002 4.349 4.350 -0.005 0.000 0.269 51 T C 1.560 176.241 174.700 -0.032 0.000 1.127 51 T CA 1.102 63.174 62.100 -0.047 0.000 1.107 51 T CB 0.021 68.847 68.868 -0.070 0.000 0.898 51 T HN 0.335 nan 8.240 nan 0.000 0.517 52 G N 0.905 109.686 108.800 -0.033 0.000 2.510 52 G HA2 0.055 4.012 3.960 -0.005 0.000 0.212 52 G HA3 0.055 4.012 3.960 -0.005 0.000 0.212 52 G C 1.677 176.570 174.900 -0.013 0.000 1.151 52 G CA 0.986 46.073 45.100 -0.021 0.000 0.817 52 G HN 0.649 nan 8.290 nan 0.000 0.534 53 T N -3.231 111.315 114.554 -0.013 0.000 2.969 53 T HA 0.151 4.498 4.350 -0.005 0.000 0.250 53 T C 1.028 175.724 174.700 -0.006 0.000 1.021 53 T CA 0.788 62.884 62.100 -0.007 0.000 1.003 53 T CB 0.006 68.871 68.868 -0.005 0.000 1.040 53 T HN 0.287 nan 8.240 nan 0.000 0.492 54 N N 0.182 118.876 118.700 -0.011 0.000 2.952 54 N HA -0.126 4.611 4.740 -0.005 0.000 0.245 54 N C -0.350 175.154 175.510 -0.010 0.000 1.029 54 N CA 0.240 53.287 53.050 -0.005 0.000 0.870 54 N CB -1.290 37.202 38.487 0.008 0.000 1.121 54 N HN 0.471 nan 8.380 nan 0.000 0.559 55 R N 0.950 121.437 120.500 -0.022 0.000 2.543 55 R HA 0.369 4.706 4.340 -0.005 0.000 0.277 55 R C 0.571 176.829 176.300 -0.071 0.000 1.074 55 R CA 0.759 56.843 56.100 -0.028 0.000 1.076 55 R CB 0.590 30.878 30.300 -0.020 0.000 0.993 55 R HN 0.254 nan 8.270 nan 0.000 0.459 56 T N -1.556 112.952 114.554 -0.078 0.000 2.916 56 T HA 0.682 5.029 4.350 -0.005 0.000 0.292 56 T C -0.217 174.396 174.700 -0.144 0.000 1.055 56 T CA -0.788 61.196 62.100 -0.194 0.000 1.009 56 T CB 1.745 70.488 68.868 -0.208 0.000 1.118 56 T HN 0.213 nan 8.240 nan 0.000 0.497 60 Y N 1.948 122.167 120.300 -0.136 0.000 2.287 60 Y HA 0.513 5.060 4.550 -0.004 0.000 0.321 60 Y C 0.558 176.420 175.900 -0.063 0.000 1.173 60 Y CA -0.157 57.855 58.100 -0.147 0.000 1.124 60 Y CB 1.174 39.373 38.460 -0.435 0.000 1.201 60 Y HN 0.947 nan 8.280 nan 0.000 0.421 61 R N 4.316 124.654 120.500 -0.270 0.000 3.333 61 R HA -0.165 4.172 4.340 -0.005 0.000 0.256 61 R C -2.324 174.001 176.300 0.042 0.000 1.010 61 R CA 0.694 56.727 56.100 -0.111 0.000 0.680 61 R CB -1.048 29.230 30.300 -0.037 0.000 1.102 61 R HN 0.509 nan 8.270 nan 0.000 0.440 62 P HA -0.120 nan 4.420 nan 0.000 0.221 62 P C 0.337 177.639 177.300 0.003 0.000 1.150 62 P CA 1.081 64.224 63.100 0.070 0.000 0.800 62 P CB 0.222 32.003 31.700 0.135 0.000 0.787 63 D N -0.537 119.854 120.400 -0.014 0.000 2.368 63 D HA 0.067 4.704 4.640 -0.005 0.000 0.218 63 D C 0.347 176.634 176.300 -0.021 0.000 1.112 63 D CA 0.096 54.075 54.000 -0.035 0.000 0.834 63 D CB 0.432 41.196 40.800 -0.059 0.000 0.953 63 D HN 0.229 nan 8.370 nan 0.000 0.505 64 E N 1.132 121.343 120.200 0.018 0.000 2.331 64 E HA 0.158 4.505 4.350 -0.005 0.000 0.272 64 E C -0.138 176.423 176.600 -0.066 0.000 1.036 64 E CA -0.327 56.037 56.400 -0.060 0.000 0.864 64 E CB 0.775 30.446 29.700 -0.047 0.000 1.035 64 E HN -0.119 nan 8.360 nan 0.000 0.408 65 R N 3.161 123.536 120.500 -0.209 0.000 2.390 65 R HA 0.351 4.688 4.340 -0.005 0.000 0.291 65 R C -0.769 175.283 176.300 -0.413 0.000 1.070 65 R CA -0.041 55.956 56.100 -0.172 0.000 1.014 65 R CB 0.508 30.713 30.300 -0.158 0.000 1.007 65 R HN 0.427 nan 8.270 nan 0.000 0.466 66 F N 0.200 120.122 119.950 -0.047 0.000 2.588 66 F HA 0.393 4.918 4.527 -0.003 0.000 0.310 66 F C 0.108 175.857 175.800 -0.084 0.000 1.082 66 F CA -1.033 56.937 58.000 -0.050 0.000 0.929 66 F CB 1.656 40.647 39.000 -0.016 0.000 1.254 66 F HN 0.490 nan 8.300 nan 0.000 0.455 67 A N 2.075 124.938 122.820 0.072 0.000 2.524 67 A HA 0.251 4.568 4.320 -0.005 0.000 0.250 67 A C 0.675 178.261 177.584 0.003 0.000 1.078 67 A CA -0.156 51.823 52.037 -0.097 0.000 0.761 67 A CB -0.454 18.508 19.000 -0.064 0.000 1.012 67 A HN 0.748 nan 8.150 nan 0.000 0.500 68 F N 2.343 122.327 119.950 0.056 0.000 2.325 68 F HA 0.361 4.885 4.527 -0.004 0.000 0.299 68 F C 1.294 177.100 175.800 0.010 0.000 1.090 68 F CA -0.009 58.010 58.000 0.032 0.000 1.392 68 F CB -1.593 37.420 39.000 0.021 0.000 1.053 68 F HN 1.132 nan 8.300 nan 0.000 0.521 69 A N 0.668 123.664 122.820 0.293 0.000 5.813 69 A HA -0.341 3.976 4.320 -0.005 0.000 0.291 69 A C 1.795 179.524 177.584 0.242 0.000 1.970 69 A CA 1.813 53.971 52.037 0.202 0.000 0.717 69 A CB -2.142 16.907 19.000 0.082 0.000 1.222 69 A HN 0.452 nan 8.150 nan 0.000 0.377 70 S N -0.012 115.756 115.700 0.113 0.000 2.469 70 S HA -0.093 4.374 4.470 -0.005 0.000 0.238 70 S C 2.015 176.635 174.600 0.032 0.000 0.998 70 S CA 2.275 60.517 58.200 0.069 0.000 0.957 70 S CB -0.852 62.372 63.200 0.041 0.000 0.764 70 S HN 1.768 nan 8.310 nan 0.000 0.514 71 T N 0.059 114.637 114.554 0.041 0.000 2.897 71 T HA -0.086 4.261 4.350 -0.005 0.000 0.271 71 T C 1.559 176.204 174.700 -0.091 0.000 1.084 71 T CA 0.777 62.872 62.100 -0.009 0.000 1.123 71 T CB -0.459 68.419 68.868 0.018 0.000 0.865 71 T HN 0.283 nan 8.240 nan 0.000 0.496 72 I N 1.209 121.677 120.570 -0.169 0.000 2.614 72 I HA 0.052 4.219 4.170 -0.005 0.000 0.258 72 I C 2.179 178.164 176.117 -0.220 0.000 1.189 72 I CA 0.768 61.839 61.300 -0.382 0.000 1.462 72 I CB -0.418 37.168 38.000 -0.690 0.000 1.092 72 I HN 0.210 nan 8.210 nan 0.000 0.442 73 K N 0.206 120.532 120.400 -0.124 0.000 2.209 73 K HA -0.111 4.206 4.320 -0.005 0.000 0.204 73 K C 2.114 178.640 176.600 -0.123 0.000 1.048 73 K CA 1.256 57.480 56.287 -0.105 0.000 0.940 73 K CB -0.275 32.188 32.500 -0.061 0.000 0.729 73 K HN 0.432 nan 8.250 nan 0.000 0.451 74 A N 1.200 123.955 122.820 -0.108 0.000 1.897 74 A HA -0.076 4.241 4.320 -0.005 0.000 0.215 74 A C 2.054 179.533 177.584 -0.174 0.000 1.181 74 A CA 1.013 52.994 52.037 -0.094 0.000 0.620 74 A CB -0.448 18.529 19.000 -0.039 0.000 0.821 74 A HN 0.126 nan 8.150 nan 0.000 0.443 75 L N -0.702 120.403 121.223 -0.197 0.000 2.093 75 L HA -0.130 4.207 4.340 -0.005 0.000 0.208 75 L C 2.742 179.395 176.870 -0.362 0.000 1.085 75 L CA 1.675 56.349 54.840 -0.277 0.000 0.755 75 L CB -1.151 40.828 42.059 -0.135 0.000 0.904 75 L HN 0.331 nan 8.230 nan 0.000 0.435 76 T N -0.133 114.268 114.554 -0.254 0.000 2.684 76 T HA -0.167 4.180 4.350 -0.005 0.000 0.267 76 T C 2.036 176.604 174.700 -0.221 0.000 1.036 76 T CA 1.416 63.390 62.100 -0.209 0.000 1.148 76 T CB -0.308 68.465 68.868 -0.158 0.000 0.863 76 T HN 0.057 nan 8.240 nan 0.000 0.436 77 V N 1.430 121.216 119.914 -0.215 0.000 2.407 77 V HA -0.110 4.007 4.120 -0.005 0.000 0.248 77 V C 2.850 178.810 176.094 -0.224 0.000 1.055 77 V CA 1.873 64.070 62.300 -0.171 0.000 1.049 77 V CB -1.394 30.352 31.823 -0.129 0.000 0.662 77 V HN 0.620 nan 8.190 nan 0.000 0.455 78 G N -0.114 108.407 108.800 -0.466 0.000 2.446 78 G HA2 -0.220 3.737 3.960 -0.005 0.000 0.217 78 G HA3 -0.220 3.737 3.960 -0.005 0.000 0.217 78 G C 1.661 176.173 174.900 -0.645 0.000 1.168 78 G CA 1.319 45.899 45.100 -0.867 0.000 0.771 78 G HN 0.398 nan 8.290 nan 0.000 0.551 79 V N 0.768 120.373 119.914 -0.515 0.000 2.358 79 V HA -0.123 3.994 4.120 -0.005 0.000 0.246 79 V C 2.684 178.744 176.094 -0.055 0.000 1.047 79 V CA 1.637 63.861 62.300 -0.126 0.000 1.035 79 V CB -0.476 31.303 31.823 -0.072 0.000 0.658 79 V HN 0.373 nan 8.190 nan 0.000 0.452 80 L N -0.392 120.780 121.223 -0.085 0.000 2.079 80 L HA -0.161 4.176 4.340 -0.005 0.000 0.210 80 L C 2.193 179.066 176.870 0.005 0.000 1.081 80 L CA 1.892 56.712 54.840 -0.032 0.000 0.752 80 L CB -0.376 41.656 42.059 -0.044 0.000 0.896 80 L HN 0.205 nan 8.230 nan 0.000 0.433 81 L N -1.065 120.162 121.223 0.006 0.000 2.093 81 L HA -0.209 4.128 4.340 -0.005 0.000 0.208 81 L C 2.672 179.577 176.870 0.058 0.000 1.085 81 L CA 1.351 56.221 54.840 0.050 0.000 0.755 81 L CB -0.568 41.529 42.059 0.064 0.000 0.904 81 L HN 0.434 nan 8.230 nan 0.000 0.435 82 Q N -0.028 119.814 119.800 0.070 0.000 2.061 82 Q HA -0.220 4.117 4.340 -0.005 0.000 0.204 82 Q C 1.373 177.413 176.000 0.067 0.000 0.984 82 Q CA 1.275 57.138 55.803 0.099 0.000 0.846 82 Q CB 0.109 28.939 28.738 0.153 0.000 0.902 82 Q HN 0.463 nan 8.270 nan 0.000 0.421 87 S N 0.646 116.365 115.700 0.032 0.000 2.645 87 S HA 0.318 4.785 4.470 -0.005 0.000 0.266 87 S C 1.591 176.211 174.600 0.034 0.000 1.258 87 S CA -0.793 57.425 58.200 0.029 0.000 0.990 87 S CB 0.610 63.823 63.200 0.022 0.000 0.967 87 S HN 0.464 nan 8.310 nan 0.000 0.556 88 I N 2.111 122.698 120.570 0.028 0.000 2.163 88 I HA -0.177 3.990 4.170 -0.005 0.000 0.243 88 I C 2.753 178.889 176.117 0.032 0.000 1.085 88 I CA 1.742 63.060 61.300 0.029 0.000 1.347 88 I CB -1.742 36.264 38.000 0.010 0.000 1.044 88 I HN 0.881 nan 8.210 nan 0.000 0.408 89 E N 0.517 120.731 120.200 0.023 0.000 2.153 89 E HA -0.248 4.099 4.350 -0.005 0.000 0.194 89 E C 1.369 177.985 176.600 0.027 0.000 0.988 89 E CA 1.320 57.733 56.400 0.022 0.000 0.811 89 E CB -0.654 29.056 29.700 0.016 0.000 0.746 89 E HN 0.465 nan 8.360 nan 0.000 0.466 90 D N 1.276 121.693 120.400 0.029 0.000 2.263 90 D HA -0.050 4.587 4.640 -0.005 0.000 0.208 90 D C 2.141 178.463 176.300 0.037 0.000 0.971 90 D CA 0.480 54.498 54.000 0.030 0.000 0.867 90 D CB -0.139 40.678 40.800 0.029 0.000 0.929 90 D HN 0.242 nan 8.370 nan 0.000 0.492 91 L N 0.445 121.698 121.223 0.049 0.000 2.265 91 L HA -0.146 4.191 4.340 -0.005 0.000 0.215 91 L C 1.450 178.352 176.870 0.053 0.000 1.117 91 L CA 0.870 55.748 54.840 0.064 0.000 0.782 91 L CB -0.487 41.634 42.059 0.103 0.000 0.914 91 L HN 0.049 nan 8.230 nan 0.000 0.441 92 N N -0.650 118.075 118.700 0.043 0.000 2.515 92 N HA -0.105 4.632 4.740 -0.005 0.000 0.185 92 N C 0.817 176.343 175.510 0.026 0.000 1.109 92 N CA -0.167 52.904 53.050 0.033 0.000 0.903 92 N CB 0.104 38.608 38.487 0.028 0.000 0.969 92 N HN 0.343 nan 8.380 nan 0.000 0.450 93 Q N 2.279 122.095 119.800 0.026 0.000 2.263 93 Q HA -0.043 4.294 4.340 -0.005 0.000 0.289 93 Q C -0.123 175.891 176.000 0.024 0.000 1.061 93 Q CA 0.092 55.909 55.803 0.023 0.000 0.927 93 Q CB 0.581 29.334 28.738 0.024 0.000 1.154 93 Q HN 0.233 nan 8.270 nan 0.000 0.378 94 R N 4.281 124.795 120.500 0.023 0.000 2.265 94 R HA 0.315 4.653 4.340 -0.005 0.000 0.314 94 R C -1.072 175.253 176.300 0.041 0.000 1.053 94 R CA -0.356 55.761 56.100 0.028 0.000 0.931 94 R CB 0.472 30.784 30.300 0.019 0.000 1.024 94 R HN 0.529 nan 8.270 nan 0.000 0.457 95 I N 3.449 124.058 120.570 0.065 0.000 2.354 95 I HA 0.203 4.371 4.170 -0.005 0.000 0.292 95 I C 0.045 176.259 176.117 0.162 0.000 0.989 95 I CA -0.064 61.294 61.300 0.098 0.000 1.188 95 I CB 2.155 40.210 38.000 0.092 0.000 1.342 95 I HN 0.606 nan 8.210 nan 0.000 0.457 96 T N 6.194 120.816 114.554 0.113 0.000 2.875 96 T HA 0.601 4.948 4.350 -0.005 0.000 0.284 96 T C -0.809 173.981 174.700 0.149 0.000 0.995 96 T CA -0.155 61.978 62.100 0.055 0.000 1.060 96 T CB 0.634 69.498 68.868 -0.008 0.000 0.967 96 T HN 0.444 nan 8.240 nan 0.000 0.476 97 Y N -0.639 119.659 120.300 -0.004 0.000 2.715 97 Y HA 0.829 5.376 4.550 -0.005 0.000 0.331 97 Y C -0.004 175.891 175.900 -0.009 0.000 1.197 97 Y CA -1.417 56.678 58.100 -0.009 0.000 1.079 97 Y CB 0.655 39.109 38.460 -0.010 0.000 1.298 97 Y HN 0.657 nan 8.280 nan 0.000 0.477 98 T N -2.660 111.977 114.554 0.138 0.000 2.858 98 T HA 0.457 4.804 4.350 -0.005 0.000 0.285 98 T C 0.442 175.209 174.700 0.112 0.000 1.052 98 T CA -1.077 61.042 62.100 0.031 0.000 1.009 98 T CB 1.949 70.826 68.868 0.016 0.000 1.241 98 T HN 0.744 nan 8.240 nan 0.000 0.542 99 R N 0.242 120.769 120.500 0.045 0.000 2.152 99 R HA -0.069 4.268 4.340 -0.005 0.000 0.232 99 R C 1.527 177.856 176.300 0.049 0.000 1.117 99 R CA 1.656 57.786 56.100 0.050 0.000 0.981 99 R CB -0.349 29.961 30.300 0.016 0.000 0.870 99 R HN 0.680 nan 8.270 nan 0.000 0.451 100 D N 0.623 121.046 120.400 0.038 0.000 2.178 100 D HA -0.135 4.503 4.640 -0.005 0.000 0.202 100 D C 1.023 177.334 176.300 0.018 0.000 0.974 100 D CA 0.997 55.009 54.000 0.019 0.000 0.841 100 D CB -0.057 40.747 40.800 0.006 0.000 0.953 100 D HN 0.244 nan 8.370 nan 0.000 0.478 101 D N 0.695 121.127 120.400 0.053 0.000 2.264 101 D HA -0.017 4.620 4.640 -0.005 0.000 0.208 101 D C 1.030 177.331 176.300 0.001 0.000 0.966 101 D CA 0.216 54.231 54.000 0.026 0.000 0.864 101 D CB 0.353 41.204 40.800 0.085 0.000 0.933 101 D HN 0.243 nan 8.370 nan 0.000 0.499 102 L N 1.412 122.658 121.223 0.038 0.000 2.456 102 L HA 0.072 4.409 4.340 -0.005 0.000 0.272 102 L C 1.015 177.893 176.870 0.013 0.000 1.189 102 L CA -0.365 54.488 54.840 0.022 0.000 0.846 102 L CB 0.955 43.044 42.059 0.048 0.000 1.111 102 L HN -0.145 nan 8.230 nan 0.000 0.475 103 V N 0.125 120.048 119.914 0.016 0.000 4.850 103 V HA 0.375 4.492 4.120 -0.005 0.000 0.283 103 V C 1.056 177.184 176.094 0.057 0.000 1.437 103 V CA -0.068 62.254 62.300 0.036 0.000 0.825 103 V CB 0.776 32.626 31.823 0.044 0.000 1.338 103 V HN 0.823 nan 8.190 nan 0.000 0.445 104 N N -0.532 118.219 118.700 0.086 0.000 2.331 104 N HA -0.075 4.662 4.740 -0.005 0.000 0.180 104 N C 0.092 175.717 175.510 0.192 0.000 1.019 104 N CA 1.415 54.534 53.050 0.114 0.000 0.881 104 N CB -0.115 38.434 38.487 0.103 0.000 0.972 104 N HN 0.828 nan 8.380 nan 0.000 0.435 105 Y N 0.962 121.279 120.300 0.027 0.000 2.333 105 Y HA 0.406 4.953 4.550 -0.005 0.000 0.324 105 Y C -1.342 174.570 175.900 0.020 0.000 1.033 105 Y CA -1.455 56.662 58.100 0.028 0.000 1.224 105 Y CB 0.713 39.197 38.460 0.040 0.000 1.120 105 Y HN -0.011 nan 8.280 nan 0.000 0.457 106 N N 8.159 126.672 118.700 -0.311 0.000 2.672 106 N HA 0.145 4.882 4.740 -0.005 0.000 0.295 106 N C -2.511 172.802 175.510 -0.328 0.000 1.924 106 N CA -1.158 51.730 53.050 -0.270 0.000 0.851 106 N CB 1.110 39.532 38.487 -0.109 0.000 1.281 106 N HN 0.462 nan 8.380 nan 0.000 0.494 107 P HA -0.122 nan 4.420 nan 0.000 0.217 107 P C 1.181 178.307 177.300 -0.290 0.000 1.151 107 P CA 1.076 63.925 63.100 -0.417 0.000 0.849 107 P CB 0.627 32.030 31.700 -0.495 0.000 0.787 108 I N -1.596 118.825 120.570 -0.249 0.000 2.947 108 I HA -0.000 4.167 4.170 -0.005 0.000 0.263 108 I C 2.459 178.595 176.117 0.032 0.000 1.130 108 I CA 0.983 62.198 61.300 -0.141 0.000 1.448 108 I CB -2.110 35.790 38.000 -0.167 0.000 1.222 108 I HN -0.049 nan 8.210 nan 0.000 0.453 109 T N 2.040 116.587 114.554 -0.011 0.000 2.665 109 T HA -0.228 4.119 4.350 -0.005 0.000 0.268 109 T C 1.698 176.503 174.700 0.175 0.000 1.035 109 T CA 2.194 64.333 62.100 0.065 0.000 1.151 109 T CB -0.214 68.574 68.868 -0.134 0.000 0.862 109 T HN 0.567 nan 8.240 nan 0.000 0.438 110 E N 0.193 120.418 120.200 0.042 0.000 2.265 110 E HA -0.153 4.194 4.350 -0.005 0.000 0.196 110 E C 1.639 178.224 176.600 -0.026 0.000 0.996 110 E CA 0.847 57.265 56.400 0.030 0.000 0.832 110 E CB -0.070 29.612 29.700 -0.029 0.000 0.756 110 E HN 0.238 nan 8.360 nan 0.000 0.491 111 K N 0.409 120.748 120.400 -0.102 0.000 2.459 111 K HA 0.039 4.356 4.320 -0.005 0.000 0.193 111 K C 0.269 176.570 176.600 -0.498 0.000 1.030 111 K CA 0.649 56.753 56.287 -0.306 0.000 1.026 111 K CB -0.068 32.157 32.500 -0.459 0.000 0.809 111 K HN 0.456 nan 8.250 nan 0.000 0.504 112 H N -1.195 117.895 119.070 0.034 0.000 2.767 112 H HA 0.183 4.736 4.556 -0.005 0.000 0.260 112 H C 1.210 176.449 175.328 -0.147 0.000 1.172 112 H CA -0.243 55.810 56.048 0.009 0.000 1.048 112 H CB 0.580 30.397 29.762 0.092 0.000 1.697 112 H HN -0.215 nan 8.280 nan 0.000 0.606 113 V N 1.350 121.187 119.914 -0.128 0.000 2.392 113 V HA -0.291 3.826 4.120 -0.005 0.000 0.249 113 V C 2.284 178.167 176.094 -0.352 0.000 1.059 113 V CA 2.406 64.460 62.300 -0.410 0.000 1.051 113 V CB -0.200 31.520 31.823 -0.172 0.000 0.658 113 V HN 0.685 nan 8.190 nan 0.000 0.455 114 D N 0.165 120.457 120.400 -0.180 0.000 2.234 114 D HA -0.124 4.513 4.640 -0.005 0.000 0.205 114 D C 1.853 178.092 176.300 -0.102 0.000 0.962 114 D CA 1.764 55.688 54.000 -0.126 0.000 0.855 114 D CB -0.303 40.448 40.800 -0.081 0.000 0.951 114 D HN 0.551 nan 8.370 nan 0.000 0.500 115 T N -3.896 110.616 114.554 -0.071 0.000 3.015 115 T HA 0.461 4.808 4.350 -0.005 0.000 0.250 115 T C 1.279 175.955 174.700 -0.041 0.000 1.057 115 T CA 0.244 62.332 62.100 -0.020 0.000 1.066 115 T CB 0.036 68.946 68.868 0.071 0.000 0.959 115 T HN 0.505 nan 8.240 nan 0.000 0.488 116 G N 1.155 109.892 108.800 -0.106 0.000 2.795 116 G HA2 0.003 3.960 3.960 -0.005 0.000 0.664 116 G HA3 0.003 3.960 3.960 -0.005 0.000 0.664 116 G C -0.863 174.098 174.900 0.102 0.000 1.381 116 G CA -0.411 44.666 45.100 -0.038 0.000 0.853 116 G HN 0.577 nan 8.290 nan 0.000 0.545 117 M N 0.380 120.086 119.600 0.178 0.000 2.550 117 M HA 0.530 5.007 4.480 -0.005 0.000 0.292 117 M C 0.711 177.032 176.300 0.034 0.000 1.221 117 M CA -0.369 54.962 55.300 0.052 0.000 0.873 117 M CB 2.682 35.311 32.600 0.048 0.000 1.727 117 M HN 1.144 nan 8.290 nan 0.000 0.459 118 T N -1.240 113.311 114.554 -0.006 0.000 2.849 118 T HA 0.403 4.750 4.350 -0.005 0.000 0.284 118 T C 1.032 175.731 174.700 -0.002 0.000 1.004 118 T CA -0.747 61.358 62.100 0.007 0.000 1.021 118 T CB 0.718 69.593 68.868 0.013 0.000 1.013 118 T HN 0.653 nan 8.240 nan 0.000 0.527 119 L N 0.449 121.677 121.223 0.007 0.000 2.127 119 L HA -0.067 4.271 4.340 -0.005 0.000 0.211 119 L C 3.006 179.865 176.870 -0.018 0.000 1.089 119 L CA 1.507 56.341 54.840 -0.009 0.000 0.757 119 L CB -0.470 41.595 42.059 0.010 0.000 0.899 119 L HN 0.841 nan 8.230 nan 0.000 0.434 120 K N 0.327 120.751 120.400 0.040 0.000 2.057 120 K HA -0.206 4.111 4.320 -0.005 0.000 0.207 120 K C 1.865 178.481 176.600 0.027 0.000 1.049 120 K CA 1.523 57.881 56.287 0.119 0.000 0.931 120 K CB 0.071 32.682 32.500 0.185 0.000 0.714 120 K HN 0.370 nan 8.250 nan 0.000 0.440 121 E N 0.241 120.435 120.200 -0.010 0.000 2.107 121 E HA -0.153 4.195 4.350 -0.005 0.000 0.191 121 E C 1.911 178.433 176.600 -0.129 0.000 0.982 121 E CA 0.535 56.902 56.400 -0.056 0.000 0.809 121 E CB 0.087 29.741 29.700 -0.077 0.000 0.756 121 E HN 0.128 nan 8.360 nan 0.000 0.459 122 L N 0.816 121.957 121.223 -0.137 0.000 2.046 122 L HA -0.120 4.217 4.340 -0.005 0.000 0.208 122 L C 2.345 179.060 176.870 -0.258 0.000 1.077 122 L CA 1.756 56.495 54.840 -0.169 0.000 0.747 122 L CB -1.285 40.689 42.059 -0.142 0.000 0.896 122 L HN 0.064 nan 8.230 nan 0.000 0.432 123 A N -0.916 121.680 122.820 -0.373 0.000 1.908 123 A HA -0.273 4.044 4.320 -0.005 0.000 0.218 123 A C 2.210 179.256 177.584 -0.896 0.000 1.181 123 A CA 1.965 53.604 52.037 -0.663 0.000 0.627 123 A CB -0.731 17.685 19.000 -0.972 0.000 0.818 123 A HN 0.523 nan 8.150 nan 0.000 0.445 124 D N -0.070 119.820 120.400 -0.851 0.000 2.084 124 D HA -0.124 4.513 4.640 -0.005 0.000 0.194 124 D C 2.199 178.371 176.300 -0.213 0.000 0.990 124 D CA 1.587 55.218 54.000 -0.614 0.000 0.826 124 D CB -0.113 40.597 40.800 -0.149 0.000 0.971 124 D HN 0.323 nan 8.370 nan 0.000 0.453 125 A N 0.506 123.264 122.820 -0.104 0.000 1.908 125 A HA -0.181 4.136 4.320 -0.005 0.000 0.218 125 A C 2.405 179.994 177.584 0.009 0.000 1.181 125 A CA 2.430 54.485 52.037 0.031 0.000 0.627 125 A CB -0.910 18.056 19.000 -0.056 0.000 0.818 125 A HN 0.353 nan 8.150 nan 0.000 0.445 126 S N -0.486 115.145 115.700 -0.115 0.000 2.348 126 S HA -0.117 4.350 4.470 -0.005 0.000 0.221 126 S C 1.972 176.524 174.600 -0.080 0.000 1.033 126 S CA 1.615 59.757 58.200 -0.096 0.000 1.010 126 S CB -0.485 62.627 63.200 -0.147 0.000 0.891 126 S HN 0.475 nan 8.310 nan 0.000 0.442 127 L N 0.470 121.598 121.223 -0.159 0.000 2.023 127 L HA 0.063 4.400 4.340 -0.005 0.000 0.205 127 L C 2.978 179.811 176.870 -0.063 0.000 1.073 127 L CA 1.166 55.943 54.840 -0.105 0.000 0.745 127 L CB -0.469 41.515 42.059 -0.124 0.000 0.900 127 L HN 0.237 nan 8.230 nan 0.000 0.435 128 R N -1.261 119.183 120.500 -0.094 0.000 2.200 128 R HA -0.037 4.300 4.340 -0.005 0.000 0.208 128 R C 1.281 177.328 176.300 -0.422 0.000 1.033 128 R CA 0.940 56.909 56.100 -0.218 0.000 1.000 128 R CB 0.136 30.306 30.300 -0.216 0.000 0.906 128 R HN 0.357 nan 8.270 nan 0.000 0.462 129 Y N -1.361 118.954 120.300 0.025 0.000 2.471 129 Y HA 0.218 4.765 4.550 -0.005 0.000 0.249 129 Y C 0.773 176.759 175.900 0.144 0.000 1.116 129 Y CA -0.343 57.800 58.100 0.072 0.000 1.240 129 Y CB 1.005 39.479 38.460 0.023 0.000 1.251 129 Y HN -0.173 nan 8.280 nan 0.000 0.527 130 S N 1.469 117.284 115.700 0.193 0.000 3.698 130 S HA -0.208 4.259 4.470 -0.005 0.000 0.338 130 S C -0.231 174.527 174.600 0.262 0.000 1.089 130 S CA 0.545 58.860 58.200 0.192 0.000 0.991 130 S CB -1.287 62.024 63.200 0.186 0.000 0.909 130 S HN 0.559 nan 8.310 nan 0.000 0.485 131 D N 0.899 121.387 120.400 0.148 0.000 2.412 131 D HA 0.103 4.741 4.640 -0.005 0.000 0.257 131 D C 1.261 177.591 176.300 0.050 0.000 1.217 131 D CA 0.001 54.019 54.000 0.030 0.000 0.897 131 D CB 0.364 41.131 40.800 -0.054 0.000 1.132 131 D HN 0.356 nan 8.370 nan 0.000 0.493 132 N N 3.072 121.832 118.700 0.101 0.000 2.142 132 N HA -0.118 4.619 4.740 -0.005 0.000 0.186 132 N C 1.578 177.106 175.510 0.031 0.000 1.023 132 N CA 1.319 54.427 53.050 0.096 0.000 0.852 132 N CB -0.252 38.327 38.487 0.154 0.000 0.998 132 N HN 0.556 nan 8.380 nan 0.000 0.424 133 A N 0.646 123.451 122.820 -0.024 0.000 1.972 133 A HA 0.053 4.370 4.320 -0.005 0.000 0.219 133 A C 2.292 179.797 177.584 -0.132 0.000 1.169 133 A CA 1.771 53.758 52.037 -0.084 0.000 0.635 133 A CB -0.752 18.168 19.000 -0.133 0.000 0.810 133 A HN 0.308 nan 8.150 nan 0.000 0.446 134 A N -0.524 122.217 122.820 -0.132 0.000 1.877 134 A HA -0.196 4.121 4.320 -0.005 0.000 0.216 134 A C 2.157 179.686 177.584 -0.092 0.000 1.186 134 A CA 2.147 54.095 52.037 -0.149 0.000 0.620 134 A CB -0.593 18.328 19.000 -0.133 0.000 0.822 134 A HN 0.565 nan 8.150 nan 0.000 0.443 135 Q N 0.654 120.427 119.800 -0.046 0.000 2.045 135 Q HA -0.225 4.112 4.340 -0.005 0.000 0.206 135 Q C 1.712 177.731 176.000 0.033 0.000 0.991 135 Q CA 2.514 58.307 55.803 -0.016 0.000 0.851 135 Q CB -0.506 28.239 28.738 0.012 0.000 0.911 135 Q HN 0.634 nan 8.270 nan 0.000 0.418 136 N N -0.135 118.615 118.700 0.083 0.000 2.069 136 N HA -0.124 4.614 4.740 -0.005 0.000 0.191 136 N C 1.717 177.301 175.510 0.123 0.000 1.031 136 N CA 1.507 54.679 53.050 0.203 0.000 0.852 136 N CB -0.386 38.196 38.487 0.157 0.000 1.018 136 N HN 0.312 nan 8.380 nan 0.000 0.423 137 L N 0.229 121.448 121.223 -0.006 0.000 2.131 137 L HA -0.073 4.264 4.340 -0.005 0.000 0.210 137 L C 2.012 178.879 176.870 -0.004 0.000 1.092 137 L CA 0.694 55.514 54.840 -0.034 0.000 0.759 137 L CB -0.283 41.691 42.059 -0.143 0.000 0.903 137 L HN 0.113 nan 8.230 nan 0.000 0.435 138 I N -0.688 119.871 120.570 -0.018 0.000 2.233 138 I HA -0.292 3.875 4.170 -0.005 0.000 0.243 138 I C 2.435 178.555 176.117 0.004 0.000 1.093 138 I CA 1.049 62.333 61.300 -0.027 0.000 1.380 138 I CB -0.157 37.802 38.000 -0.068 0.000 1.067 138 I HN 0.164 nan 8.210 nan 0.000 0.413 139 L N 0.625 121.866 121.223 0.030 0.000 2.043 139 L HA -0.293 4.044 4.340 -0.005 0.000 0.212 139 L C 2.564 179.490 176.870 0.093 0.000 1.075 139 L CA 1.783 56.641 54.840 0.029 0.000 0.752 139 L CB -0.442 41.624 42.059 0.013 0.000 0.891 139 L HN 0.273 nan 8.230 nan 0.000 0.432 140 K N -0.897 119.603 120.400 0.167 0.000 2.097 140 K HA -0.198 4.119 4.320 -0.005 0.000 0.206 140 K C 2.067 178.715 176.600 0.079 0.000 1.049 140 K CA 1.020 57.399 56.287 0.153 0.000 0.933 140 K CB -0.063 32.511 32.500 0.123 0.000 0.717 140 K HN 0.352 nan 8.250 nan 0.000 0.442 141 Q N 0.556 120.385 119.800 0.049 0.000 2.124 141 Q HA -0.141 4.196 4.340 -0.005 0.000 0.202 141 Q C 2.080 178.095 176.000 0.026 0.000 0.977 141 Q CA 1.255 57.076 55.803 0.030 0.000 0.850 141 Q CB -0.176 28.572 28.738 0.016 0.000 0.901 141 Q HN 0.549 nan 8.270 nan 0.000 0.429 142 I N -4.027 116.555 120.570 0.019 0.000 3.812 142 I HA 0.362 4.529 4.170 -0.005 0.000 0.320 142 I C 0.943 177.070 176.117 0.016 0.000 1.276 142 I CA 0.729 62.036 61.300 0.011 0.000 1.164 142 I CB 0.150 38.145 38.000 -0.008 0.000 1.009 142 I HN 0.139 nan 8.210 nan 0.000 0.431 143 G N 0.394 109.214 108.800 0.034 0.000 2.176 143 G HA2 0.071 4.028 3.960 -0.005 0.000 0.232 143 G HA3 0.071 4.028 3.960 -0.005 0.000 0.232 143 G C 0.698 175.625 174.900 0.045 0.000 0.986 143 G CA -0.310 44.815 45.100 0.041 0.000 0.643 143 G HN 1.628 nan 8.290 nan 0.000 0.522 144 G N -0.968 107.849 108.800 0.028 0.000 2.661 144 G HA2 0.286 4.243 3.960 -0.005 0.000 0.685 144 G HA3 0.286 4.243 3.960 -0.005 0.000 0.685 144 G C -0.875 173.923 174.900 -0.170 0.000 1.298 144 G CA 0.197 45.265 45.100 -0.053 0.000 0.855 144 G HN 0.658 nan 8.290 nan 0.000 0.560 145 P HA -0.088 nan 4.420 nan 0.000 0.215 145 P C 1.465 178.702 177.300 -0.105 0.000 1.157 145 P CA 1.830 64.782 63.100 -0.246 0.000 0.874 145 P CB 0.047 31.558 31.700 -0.314 0.000 0.790 146 E N -0.199 119.959 120.200 -0.070 0.000 2.153 146 E HA -0.088 4.260 4.350 -0.005 0.000 0.194 146 E C 2.211 178.802 176.600 -0.016 0.000 0.988 146 E CA 1.012 57.397 56.400 -0.024 0.000 0.811 146 E CB -0.890 28.807 29.700 -0.005 0.000 0.746 146 E HN 0.252 nan 8.360 nan 0.000 0.466 147 S N 0.893 116.581 115.700 -0.020 0.000 2.387 147 S HA -0.093 4.374 4.470 -0.005 0.000 0.226 147 S C 1.902 176.495 174.600 -0.012 0.000 1.026 147 S CA 0.570 58.765 58.200 -0.008 0.000 0.972 147 S CB -0.142 63.059 63.200 0.002 0.000 0.814 147 S HN 0.169 nan 8.310 nan 0.000 0.477 148 L N 2.264 123.466 121.223 -0.034 0.000 2.093 148 L HA 0.021 4.358 4.340 -0.005 0.000 0.208 148 L C 2.086 178.950 176.870 -0.010 0.000 1.085 148 L CA 1.809 56.630 54.840 -0.032 0.000 0.755 148 L CB -0.494 41.520 42.059 -0.074 0.000 0.904 148 L HN 0.119 nan 8.230 nan 0.000 0.435 149 K N -0.140 120.254 120.400 -0.010 0.000 2.032 149 K HA -0.290 4.027 4.320 -0.005 0.000 0.209 149 K C 2.336 178.943 176.600 0.012 0.000 1.048 149 K CA 2.017 58.309 56.287 0.007 0.000 0.927 149 K CB -0.204 32.303 32.500 0.012 0.000 0.712 149 K HN 0.340 nan 8.250 nan 0.000 0.441 150 K N 0.431 120.837 120.400 0.009 0.000 2.063 150 K HA -0.183 4.134 4.320 -0.005 0.000 0.208 150 K C 1.813 178.424 176.600 0.019 0.000 1.048 150 K CA 1.833 58.127 56.287 0.011 0.000 0.928 150 K CB 0.069 32.575 32.500 0.010 0.000 0.713 150 K HN 0.162 nan 8.250 nan 0.000 0.442 151 E N 0.664 120.881 120.200 0.029 0.000 2.150 151 E HA -0.155 4.193 4.350 -0.005 0.000 0.193 151 E C 2.116 178.757 176.600 0.068 0.000 0.985 151 E CA 0.843 57.275 56.400 0.052 0.000 0.814 151 E CB -0.086 29.657 29.700 0.072 0.000 0.752 151 E HN 0.413 nan 8.360 nan 0.000 0.466 152 L N 0.672 121.932 121.223 0.062 0.000 2.056 152 L HA -0.117 4.220 4.340 -0.005 0.000 0.207 152 L C 2.520 179.396 176.870 0.009 0.000 1.078 152 L CA 0.783 55.658 54.840 0.058 0.000 0.749 152 L CB -0.331 41.758 42.059 0.050 0.000 0.901 152 L HN 0.010 nan 8.230 nan 0.000 0.433 153 R N 0.732 121.237 120.500 0.008 0.000 2.091 153 R HA -0.175 4.162 4.340 -0.005 0.000 0.238 153 R C 2.124 178.414 176.300 -0.016 0.000 1.136 153 R CA 1.257 57.353 56.100 -0.006 0.000 0.959 153 R CB -0.612 29.687 30.300 -0.002 0.000 0.856 153 R HN 0.366 nan 8.270 nan 0.000 0.437 154 K N 0.701 121.095 120.400 -0.009 0.000 2.152 154 K HA -0.133 4.184 4.320 -0.005 0.000 0.206 154 K C 1.883 178.456 176.600 -0.045 0.000 1.048 154 K CA 1.493 57.770 56.287 -0.017 0.000 0.933 154 K CB -0.232 32.268 32.500 -0.000 0.000 0.721 154 K HN 0.279 nan 8.250 nan 0.000 0.447 155 I N -3.890 116.638 120.570 -0.070 0.000 3.793 155 I HA 0.286 4.453 4.170 -0.005 0.000 0.315 155 I C 0.848 176.892 176.117 -0.123 0.000 1.275 155 I CA 0.503 61.716 61.300 -0.145 0.000 1.214 155 I CB 0.693 38.504 38.000 -0.314 0.000 1.018 155 I HN 0.123 nan 8.210 nan 0.000 0.439 156 G N 0.750 109.504 108.800 -0.077 0.000 2.148 156 G HA2 -0.245 3.712 3.960 -0.005 0.000 0.203 156 G HA3 -0.245 3.712 3.960 -0.005 0.000 0.203 156 G C -0.254 174.612 174.900 -0.058 0.000 0.993 156 G CA 0.095 45.156 45.100 -0.065 0.000 0.661 156 G HN 0.506 nan 8.290 nan 0.000 0.518 157 D N 0.857 121.227 120.400 -0.050 0.000 2.467 157 D HA 0.447 5.085 4.640 -0.005 0.000 0.220 157 D C 1.032 177.322 176.300 -0.017 0.000 1.103 157 D CA -0.463 53.517 54.000 -0.034 0.000 0.886 157 D CB 0.597 41.384 40.800 -0.022 0.000 1.025 157 D HN 0.203 nan 8.370 nan 0.000 0.514 158 E N 2.400 122.587 120.200 -0.021 0.000 2.463 158 E HA 0.055 4.402 4.350 -0.005 0.000 0.193 158 E C 1.222 177.818 176.600 -0.007 0.000 1.041 158 E CA 0.107 56.498 56.400 -0.013 0.000 0.879 158 E CB 1.156 30.843 29.700 -0.020 0.000 0.997 158 E HN 0.349 nan 8.360 nan 0.000 0.478 159 V N 0.232 120.145 119.914 -0.002 0.000 2.627 159 V HA -0.019 4.098 4.120 -0.005 0.000 0.239 159 V C 0.938 177.061 176.094 0.048 0.000 1.077 159 V CA 0.782 63.088 62.300 0.010 0.000 1.103 159 V CB -0.051 31.769 31.823 -0.005 0.000 0.802 159 V HN 0.088 nan 8.190 nan 0.000 0.482 160 T N 2.849 117.443 114.554 0.066 0.000 2.871 160 T HA 0.021 4.369 4.350 -0.005 0.000 0.296 160 T C 0.247 175.037 174.700 0.150 0.000 0.998 160 T CA 0.582 62.763 62.100 0.135 0.000 1.162 160 T CB -0.123 68.782 68.868 0.063 0.000 0.947 160 T HN 0.296 nan 8.240 nan 0.000 0.536 161 N N 4.387 123.238 118.700 0.253 0.000 2.918 161 N HA 0.284 5.021 4.740 -0.005 0.000 0.270 161 N C -2.861 172.798 175.510 0.248 0.000 1.536 161 N CA -2.248 50.909 53.050 0.179 0.000 0.877 161 N CB 0.688 39.223 38.487 0.080 0.000 1.190 161 N HN 0.239 nan 8.380 nan 0.000 0.492 162 P HA 0.211 nan 4.420 nan 0.000 0.271 162 P C -0.155 177.200 177.300 0.092 0.000 1.216 162 P CA 0.344 63.606 63.100 0.270 0.000 0.771 162 P CB 1.435 33.189 31.700 0.091 0.000 0.864 163 E N 1.235 121.466 120.200 0.053 0.000 2.608 163 E HA 0.125 4.472 4.350 -0.005 0.000 0.204 163 E C 0.343 176.921 176.600 -0.037 0.000 0.884 163 E CA -0.090 56.307 56.400 -0.006 0.000 1.533 163 E CB 0.617 30.317 29.700 -0.000 0.000 1.559 163 E HN 0.370 nan 8.360 nan 0.000 0.864 164 R N -0.122 120.361 120.500 -0.028 0.000 2.919 164 R HA 0.511 4.848 4.340 -0.005 0.000 0.260 164 R C -0.788 175.468 176.300 -0.073 0.000 1.067 164 R CA -0.706 55.392 56.100 -0.004 0.000 1.003 164 R CB 1.320 31.655 30.300 0.059 0.000 1.192 164 R HN -0.179 nan 8.270 nan 0.000 0.488 165 F N 0.469 120.448 119.950 0.048 0.000 2.348 165 F HA 0.206 4.729 4.527 -0.006 0.000 0.308 165 F C 1.085 176.916 175.800 0.050 0.000 1.175 165 F CA -0.237 57.789 58.000 0.044 0.000 1.080 165 F CB 0.664 39.681 39.000 0.028 0.000 1.341 165 F HN 0.133 nan 8.300 nan 0.000 0.518 166 E N 1.974 122.339 120.200 0.276 0.000 2.331 166 E HA 0.153 4.501 4.350 -0.005 0.000 0.272 166 E C -1.872 174.820 176.600 0.154 0.000 1.036 166 E CA -1.435 55.069 56.400 0.172 0.000 0.864 166 E CB 0.986 30.771 29.700 0.142 0.000 1.035 166 E HN 0.202 nan 8.360 nan 0.000 0.408 167 P HA 0.158 nan 4.420 nan 0.000 0.275 167 P C 0.344 177.698 177.300 0.090 0.000 1.310 167 P CA 0.134 63.295 63.100 0.102 0.000 0.904 167 P CB 0.648 32.400 31.700 0.086 0.000 1.381 168 E N 1.005 121.264 120.200 0.098 0.000 2.118 168 E HA -0.165 4.183 4.350 -0.005 0.000 0.195 168 E C 1.797 178.433 176.600 0.060 0.000 0.992 168 E CA 1.153 57.600 56.400 0.079 0.000 0.804 168 E CB -1.245 28.509 29.700 0.090 0.000 0.741 168 E HN 0.289 nan 8.360 nan 0.000 0.458 169 L N -0.526 120.739 121.223 0.069 0.000 2.349 169 L HA -0.107 4.230 4.340 -0.005 0.000 0.220 169 L C 0.990 177.860 176.870 -0.001 0.000 1.130 169 L CA 1.704 56.562 54.840 0.030 0.000 0.791 169 L CB -0.783 41.329 42.059 0.089 0.000 0.918 169 L HN -0.046 nan 8.230 nan 0.000 0.444 170 N N -0.508 118.214 118.700 0.036 0.000 2.457 170 N HA -0.055 4.682 4.740 -0.005 0.000 0.180 170 N C 0.477 176.007 175.510 0.034 0.000 1.050 170 N CA 0.375 53.444 53.050 0.033 0.000 0.906 170 N CB -0.069 38.450 38.487 0.053 0.000 0.968 170 N HN 0.331 nan 8.380 nan 0.000 0.445 171 E N 1.623 121.842 120.200 0.032 0.000 1.993 171 E HA 0.189 4.536 4.350 -0.005 0.000 0.271 171 E C -1.311 175.302 176.600 0.021 0.000 1.008 171 E CA -0.206 56.223 56.400 0.049 0.000 0.814 171 E CB 0.491 30.221 29.700 0.050 0.000 1.098 171 E HN -0.122 nan 8.360 nan 0.000 0.407 172 V N 5.123 125.053 119.914 0.025 0.000 2.531 172 V HA 0.317 4.434 4.120 -0.005 0.000 0.301 172 V C 0.087 176.151 176.094 -0.050 0.000 1.034 172 V CA -1.126 61.151 62.300 -0.039 0.000 0.865 172 V CB 1.883 33.644 31.823 -0.102 0.000 0.995 172 V HN 0.466 nan 8.190 nan 0.000 0.424 173 N N 4.394 123.040 118.700 -0.091 0.000 2.508 173 N HA 0.457 5.194 4.740 -0.005 0.000 0.285 173 N C -2.714 172.606 175.510 -0.316 0.000 1.144 173 N CA -1.581 51.353 53.050 -0.194 0.000 0.978 173 N CB 1.365 39.811 38.487 -0.067 0.000 1.180 173 N HN 0.322 nan 8.380 nan 0.000 0.484 174 P HA 0.050 nan 4.420 nan 0.000 0.262 174 P C 0.880 178.040 177.300 -0.233 0.000 1.182 174 P CA 0.776 63.641 63.100 -0.392 0.000 0.761 174 P CB 0.309 31.755 31.700 -0.424 0.000 0.795 175 G N 1.926 110.605 108.800 -0.202 0.000 2.284 175 G HA2 -0.217 3.740 3.960 -0.005 0.000 0.230 175 G HA3 -0.217 3.740 3.960 -0.005 0.000 0.230 175 G C 0.021 174.846 174.900 -0.125 0.000 1.021 175 G CA -0.268 44.745 45.100 -0.146 0.000 0.619 175 G HN 0.566 nan 8.290 nan 0.000 0.510 176 E N 0.482 120.603 120.200 -0.131 0.000 2.374 176 E HA 0.490 4.838 4.350 -0.005 0.000 0.260 176 E C 1.357 177.888 176.600 -0.116 0.000 1.101 176 E CA 0.316 56.653 56.400 -0.107 0.000 0.907 176 E CB 0.735 30.377 29.700 -0.097 0.000 1.014 176 E HN 0.415 nan 8.360 nan 0.000 0.427 177 T N -1.842 112.655 114.554 -0.095 0.000 3.003 177 T HA 0.007 4.354 4.350 -0.005 0.000 0.261 177 T C 0.184 174.825 174.700 -0.098 0.000 1.003 177 T CA -0.512 61.531 62.100 -0.094 0.000 0.917 177 T CB 0.116 68.945 68.868 -0.065 0.000 1.084 177 T HN 0.358 nan 8.240 nan 0.000 0.522 178 Q N 2.490 122.233 119.800 -0.094 0.000 2.300 178 Q HA 0.302 4.639 4.340 -0.005 0.000 0.280 178 Q C -0.279 175.602 176.000 -0.199 0.000 1.033 178 Q CA 0.209 55.955 55.803 -0.095 0.000 0.903 178 Q CB -0.312 28.386 28.738 -0.067 0.000 1.195 178 Q HN 0.214 nan 8.270 nan 0.000 0.386 179 D N -0.107 120.141 120.400 -0.254 0.000 2.800 179 D HA -0.154 4.483 4.640 -0.005 0.000 0.232 179 D C -0.661 174.896 176.300 -1.238 0.000 1.137 179 D CA 1.536 55.080 54.000 -0.761 0.000 0.718 179 D CB -1.705 38.774 40.800 -0.534 0.000 1.084 179 D HN 0.835 nan 8.370 nan 0.000 0.432 180 T N -3.927 110.283 114.554 -0.573 0.000 2.930 180 T HA 0.745 5.092 4.350 -0.005 0.000 0.290 180 T C -0.063 174.691 174.700 0.089 0.000 1.052 180 T CA -0.403 61.524 62.100 -0.289 0.000 1.017 180 T CB 3.332 72.109 68.868 -0.151 0.000 1.137 180 T HN 0.069 nan 8.240 nan 0.000 0.511 181 S N -0.328 115.481 115.700 0.182 0.000 2.790 181 S HA 0.840 5.307 4.470 -0.005 0.000 0.292 181 S C -1.079 173.620 174.600 0.165 0.000 1.197 181 S CA -0.236 58.101 58.200 0.228 0.000 0.851 181 S CB 1.224 64.617 63.200 0.322 0.000 1.217 181 S HN 1.448 nan 8.310 nan 0.000 0.526 182 T N -1.058 113.572 114.554 0.127 0.000 2.916 182 T HA 0.781 5.128 4.350 -0.005 0.000 0.292 182 T C 1.101 175.854 174.700 0.088 0.000 1.064 182 T CA -0.100 62.072 62.100 0.119 0.000 1.011 182 T CB 1.124 70.008 68.868 0.028 0.000 1.152 182 T HN 0.940 nan 8.240 nan 0.000 0.510 183 A N 0.951 123.825 122.820 0.091 0.000 1.902 183 A HA -0.029 4.288 4.320 -0.005 0.000 0.217 183 A C 2.378 179.977 177.584 0.025 0.000 1.181 183 A CA 1.640 53.718 52.037 0.068 0.000 0.623 183 A CB -0.855 18.198 19.000 0.090 0.000 0.818 183 A HN 0.917 nan 8.150 nan 0.000 0.443 184 R N -0.348 120.053 120.500 -0.165 0.000 2.081 184 R HA -0.125 4.212 4.340 -0.005 0.000 0.235 184 R C 2.276 178.395 176.300 -0.301 0.000 1.131 184 R CA 1.504 57.237 56.100 -0.611 0.000 0.960 184 R CB -0.401 29.405 30.300 -0.824 0.000 0.856 184 R HN 0.446 nan 8.270 nan 0.000 0.436 185 A N 1.019 123.748 122.820 -0.152 0.000 1.930 185 A HA -0.091 4.226 4.320 -0.005 0.000 0.217 185 A C 2.226 179.798 177.584 -0.021 0.000 1.175 185 A CA 0.970 52.961 52.037 -0.076 0.000 0.627 185 A CB -0.416 18.567 19.000 -0.029 0.000 0.815 185 A HN 0.328 nan 8.150 nan 0.000 0.443 186 L N -0.692 120.538 121.223 0.012 0.000 2.056 186 L HA -0.147 4.190 4.340 -0.005 0.000 0.207 186 L C 2.542 179.441 176.870 0.049 0.000 1.078 186 L CA 0.990 55.852 54.840 0.035 0.000 0.749 186 L CB -0.539 41.548 42.059 0.047 0.000 0.901 186 L HN 0.242 nan 8.230 nan 0.000 0.433 187 V N -0.417 119.543 119.914 0.076 0.000 2.295 187 V HA -0.298 3.819 4.120 -0.005 0.000 0.246 187 V C 2.571 178.715 176.094 0.083 0.000 1.049 187 V CA 2.388 64.761 62.300 0.122 0.000 1.024 187 V CB -0.696 31.311 31.823 0.307 0.000 0.648 187 V HN 0.494 nan 8.190 nan 0.000 0.447 188 T N -0.191 114.387 114.554 0.039 0.000 2.652 188 T HA -0.206 4.141 4.350 -0.005 0.000 0.267 188 T C 2.092 176.784 174.700 -0.013 0.000 1.039 188 T CA 2.069 64.169 62.100 0.001 0.000 1.153 188 T CB -0.335 68.498 68.868 -0.058 0.000 0.863 188 T HN 0.497 nan 8.240 nan 0.000 0.428 189 S N 1.015 116.713 115.700 -0.003 0.000 2.402 189 S HA 0.114 4.581 4.470 -0.005 0.000 0.229 189 S C 1.942 176.619 174.600 0.128 0.000 1.021 189 S CA 0.430 58.637 58.200 0.011 0.000 0.974 189 S CB -0.395 62.844 63.200 0.065 0.000 0.800 189 S HN 0.313 nan 8.310 nan 0.000 0.484 190 L N 1.399 122.697 121.223 0.124 0.000 2.027 190 L HA -0.043 4.294 4.340 -0.005 0.000 0.206 190 L C 2.784 179.731 176.870 0.128 0.000 1.074 190 L CA 1.361 56.293 54.840 0.153 0.000 0.745 190 L CB -0.326 41.785 42.059 0.086 0.000 0.898 190 L HN 0.236 nan 8.230 nan 0.000 0.433 191 R N 0.203 120.741 120.500 0.064 0.000 2.081 191 R HA -0.160 4.177 4.340 -0.005 0.000 0.235 191 R C 2.114 178.426 176.300 0.020 0.000 1.131 191 R CA 1.522 57.642 56.100 0.034 0.000 0.960 191 R CB -0.465 29.847 30.300 0.019 0.000 0.856 191 R HN 0.481 nan 8.270 nan 0.000 0.436 192 A N 0.279 123.079 122.820 -0.034 0.000 1.865 192 A HA -0.181 4.136 4.320 -0.005 0.000 0.217 192 A C 2.108 179.624 177.584 -0.113 0.000 1.191 192 A CA 1.514 53.467 52.037 -0.140 0.000 0.623 192 A CB -0.772 18.038 19.000 -0.316 0.000 0.826 192 A HN 0.291 nan 8.150 nan 0.000 0.444 193 F N -0.199 119.759 119.950 0.014 0.000 2.098 193 F HA 0.033 4.556 4.527 -0.006 0.000 0.294 193 F C 2.846 178.667 175.800 0.036 0.000 1.107 193 F CA 1.087 59.101 58.000 0.023 0.000 1.234 193 F CB -0.734 38.280 39.000 0.023 0.000 1.002 193 F HN 0.245 nan 8.300 nan 0.000 0.472 194 A N -0.499 122.470 122.820 0.248 0.000 1.929 194 A HA 0.028 4.345 4.320 -0.005 0.000 0.216 194 A C 1.937 179.605 177.584 0.140 0.000 1.176 194 A CA 1.463 53.607 52.037 0.179 0.000 0.628 194 A CB -0.640 18.459 19.000 0.164 0.000 0.816 194 A HN 0.415 nan 8.150 nan 0.000 0.444 195 L N -1.864 119.419 121.223 0.099 0.000 2.840 195 L HA 0.249 4.586 4.340 -0.005 0.000 0.249 195 L C 1.087 177.985 176.870 0.047 0.000 1.119 195 L CA -0.119 54.767 54.840 0.077 0.000 0.930 195 L CB 0.116 42.204 42.059 0.048 0.000 1.295 195 L HN 0.274 nan 8.230 nan 0.000 0.534 196 E N 0.275 120.494 120.200 0.030 0.000 3.769 196 E HA 0.120 4.467 4.350 -0.005 0.000 0.318 196 E C -0.292 176.312 176.600 0.006 0.000 0.894 196 E CA -0.628 55.775 56.400 0.005 0.000 1.973 196 E CB 0.538 30.224 29.700 -0.023 0.000 1.858 196 E HN 0.002 nan 8.360 nan 0.000 0.628 197 D N 0.158 120.549 120.400 -0.015 0.000 2.427 197 D HA 0.059 4.696 4.640 -0.005 0.000 0.224 197 D C 0.319 176.608 176.300 -0.018 0.000 1.157 197 D CA 0.126 54.121 54.000 -0.008 0.000 0.828 197 D CB 0.406 41.198 40.800 -0.012 0.000 0.974 197 D HN 0.016 nan 8.370 nan 0.000 0.498 198 K N -0.053 120.324 120.400 -0.039 0.000 2.459 198 K HA 0.209 4.526 4.320 -0.005 0.000 0.193 198 K C 0.634 177.283 176.600 0.081 0.000 1.030 198 K CA 0.187 56.439 56.287 -0.057 0.000 1.026 198 K CB 0.885 33.202 32.500 -0.304 0.000 0.809 198 K HN 0.226 nan 8.250 nan 0.000 0.504 199 L N 0.674 121.953 121.223 0.093 0.000 2.518 199 L HA 0.337 4.675 4.340 -0.005 0.000 0.257 199 L C -2.606 174.304 176.870 0.067 0.000 0.980 199 L CA -2.148 52.759 54.840 0.112 0.000 0.837 199 L CB 2.922 45.077 42.059 0.160 0.000 1.410 199 L HN -0.185 nan 8.230 nan 0.000 0.410 200 P HA 0.129 nan 4.420 nan 0.000 0.274 200 P C 0.396 177.714 177.300 0.030 0.000 1.246 200 P CA -0.257 62.863 63.100 0.033 0.000 0.795 200 P CB 1.170 32.885 31.700 0.025 0.000 1.006 201 S N 0.575 116.286 115.700 0.019 0.000 2.378 201 S HA -0.219 4.248 4.470 -0.005 0.000 0.229 201 S C 1.620 176.217 174.600 -0.005 0.000 1.052 201 S CA 1.831 60.037 58.200 0.010 0.000 1.084 201 S CB -0.675 62.526 63.200 0.001 0.000 0.950 201 S HN 0.591 nan 8.310 nan 0.000 0.440 202 E N 1.174 121.367 120.200 -0.012 0.000 2.153 202 E HA -0.157 4.191 4.350 -0.005 0.000 0.194 202 E C 1.823 178.397 176.600 -0.042 0.000 0.988 202 E CA 1.022 57.403 56.400 -0.032 0.000 0.811 202 E CB -0.388 29.296 29.700 -0.026 0.000 0.746 202 E HN 0.578 nan 8.360 nan 0.000 0.466 203 K N 0.535 120.927 120.400 -0.013 0.000 2.137 203 K HA 0.102 4.419 4.320 -0.005 0.000 0.202 203 K C 2.412 179.014 176.600 0.003 0.000 1.052 203 K CA 0.243 56.529 56.287 -0.003 0.000 0.961 203 K CB 0.035 32.556 32.500 0.034 0.000 0.741 203 K HN 0.009 nan 8.250 nan 0.000 0.452 204 R N 1.402 121.917 120.500 0.025 0.000 2.081 204 R HA -0.133 4.204 4.340 -0.005 0.000 0.235 204 R C 2.057 178.359 176.300 0.004 0.000 1.131 204 R CA 1.412 57.541 56.100 0.050 0.000 0.960 204 R CB -0.156 30.184 30.300 0.068 0.000 0.856 204 R HN 0.295 nan 8.270 nan 0.000 0.436 205 E N 0.783 120.957 120.200 -0.042 0.000 2.058 205 E HA -0.191 4.157 4.350 -0.005 0.000 0.194 205 E C 2.082 178.568 176.600 -0.191 0.000 0.997 205 E CA 1.108 57.448 56.400 -0.100 0.000 0.801 205 E CB -0.124 29.509 29.700 -0.112 0.000 0.746 205 E HN 0.251 nan 8.360 nan 0.000 0.450 206 L N 0.333 121.401 121.223 -0.259 0.000 2.012 206 L HA -0.221 4.116 4.340 -0.005 0.000 0.210 206 L C 2.522 179.072 176.870 -0.534 0.000 1.073 206 L CA 0.649 55.154 54.840 -0.559 0.000 0.748 206 L CB -0.361 41.341 42.059 -0.595 0.000 0.891 206 L HN 0.223 nan 8.230 nan 0.000 0.431 207 L N 0.024 121.176 121.223 -0.120 0.000 1.989 207 L HA -0.235 4.103 4.340 -0.005 0.000 0.211 207 L C 2.315 179.264 176.870 0.132 0.000 1.071 207 L CA 1.834 56.756 54.840 0.137 0.000 0.749 207 L CB -0.364 41.779 42.059 0.140 0.000 0.890 207 L HN 0.090 nan 8.230 nan 0.000 0.431 208 I N -0.466 120.145 120.570 0.069 0.000 2.286 208 I HA -0.282 3.885 4.170 -0.005 0.000 0.248 208 I C 2.178 178.314 176.117 0.031 0.000 1.115 208 I CA 1.626 62.992 61.300 0.109 0.000 1.392 208 I CB -0.397 37.669 38.000 0.109 0.000 1.065 208 I HN 0.427 nan 8.210 nan 0.000 0.418 209 D N 0.342 120.683 120.400 -0.099 0.000 2.084 209 D HA -0.239 4.398 4.640 -0.005 0.000 0.194 209 D C 2.082 178.363 176.300 -0.033 0.000 0.990 209 D CA 1.502 55.413 54.000 -0.149 0.000 0.826 209 D CB -0.083 40.549 40.800 -0.279 0.000 0.971 209 D HN 0.209 nan 8.370 nan 0.000 0.453 210 W N 0.578 121.877 121.300 -0.002 0.000 2.317 210 W HA -0.168 4.489 4.660 -0.005 0.000 0.318 210 W C 2.470 178.988 176.519 -0.002 0.000 1.227 210 W CA 0.802 58.145 57.345 -0.003 0.000 1.269 210 W CB -1.168 28.291 29.460 -0.003 0.000 1.155 210 W HN 0.212 nan 8.180 nan 0.000 0.484 211 M N -0.272 119.485 119.600 0.263 0.000 2.175 211 M HA -0.186 4.291 4.480 -0.005 0.000 0.264 211 M C 1.994 178.376 176.300 0.136 0.000 1.063 211 M CA 1.553 56.956 55.300 0.172 0.000 1.119 211 M CB -0.565 32.138 32.600 0.172 0.000 1.377 211 M HN -0.159 nan 8.290 nan 0.000 0.415 212 K N 0.167 120.640 120.400 0.123 0.000 2.097 212 K HA -0.085 4.233 4.320 -0.005 0.000 0.206 212 K C 1.433 178.070 176.600 0.061 0.000 1.049 212 K CA 1.141 57.480 56.287 0.087 0.000 0.933 212 K CB 0.049 32.555 32.500 0.011 0.000 0.717 212 K HN 0.268 nan 8.250 nan 0.000 0.442 213 R N 0.934 121.472 120.500 0.063 0.000 2.391 213 R HA 0.074 4.412 4.340 -0.005 0.000 0.249 213 R C -0.036 176.268 176.300 0.007 0.000 0.957 213 R CA -0.229 55.896 56.100 0.042 0.000 1.093 213 R CB -0.354 29.982 30.300 0.060 0.000 1.156 213 R HN 0.283 nan 8.270 nan 0.000 0.526 214 N N 1.327 120.033 118.700 0.011 0.000 2.407 214 N HA -0.088 4.650 4.740 -0.005 0.000 0.250 214 N C 0.899 176.356 175.510 -0.088 0.000 1.236 214 N CA 0.611 53.634 53.050 -0.046 0.000 0.879 214 N CB 0.869 39.353 38.487 -0.005 0.000 1.088 214 N HN 0.070 nan 8.380 nan 0.000 0.450 215 T N -1.400 113.045 114.554 -0.182 0.000 3.040 215 T HA -0.016 4.331 4.350 -0.005 0.000 0.250 215 T C 1.417 176.076 174.700 -0.070 0.000 1.058 215 T CA 0.645 62.654 62.100 -0.153 0.000 0.988 215 T CB -0.164 68.524 68.868 -0.300 0.000 0.993 215 T HN 0.604 nan 8.240 nan 0.000 0.519 216 T N -2.004 112.518 114.554 -0.053 0.000 3.069 216 T HA 0.404 4.751 4.350 -0.005 0.000 0.252 216 T C 1.463 176.164 174.700 0.001 0.000 1.053 216 T CA 0.250 62.347 62.100 -0.005 0.000 0.964 216 T CB 0.039 68.912 68.868 0.009 0.000 1.005 216 T HN 0.373 nan 8.240 nan 0.000 0.532 217 G N 0.340 109.139 108.800 -0.001 0.000 3.993 217 G HA2 0.248 4.205 3.960 -0.005 0.000 0.294 217 G HA3 0.248 4.205 3.960 -0.005 0.000 0.294 217 G C 0.444 175.350 174.900 0.010 0.000 1.043 217 G CA -0.313 44.788 45.100 0.002 0.000 0.839 217 G HN 0.244 nan 8.290 nan 0.000 0.516 218 D N 1.650 122.060 120.400 0.016 0.000 2.144 218 D HA -0.088 4.549 4.640 -0.005 0.000 0.199 218 D C 2.448 178.759 176.300 0.018 0.000 0.984 218 D CA 1.311 55.323 54.000 0.020 0.000 0.834 218 D CB 0.118 40.932 40.800 0.023 0.000 0.955 218 D HN 0.360 nan 8.370 nan 0.000 0.465 219 A N -0.735 122.097 122.820 0.019 0.000 2.278 219 A HA 0.220 4.537 4.320 -0.005 0.000 0.212 219 A C 1.283 178.870 177.584 0.005 0.000 1.213 219 A CA 0.131 52.179 52.037 0.019 0.000 0.840 219 A CB -0.042 18.979 19.000 0.035 0.000 0.866 219 A HN 0.061 nan 8.150 nan 0.000 0.489 220 L N -1.727 119.492 121.223 -0.005 0.000 2.638 220 L HA 0.409 4.746 4.340 -0.005 0.000 0.205 220 L C 1.932 178.786 176.870 -0.027 0.000 1.696 220 L CA -0.136 54.688 54.840 -0.027 0.000 3.037 220 L CB -0.581 41.455 42.059 -0.039 0.000 2.844 220 L HN 0.172 nan 8.230 nan 0.000 0.836 221 I N -0.168 120.387 120.570 -0.026 0.000 2.194 221 I HA -0.319 3.848 4.170 -0.005 0.000 0.246 221 I C 2.652 178.767 176.117 -0.004 0.000 1.093 221 I CA 1.423 62.712 61.300 -0.019 0.000 1.355 221 I CB -0.270 37.724 38.000 -0.011 0.000 1.046 221 I HN 0.373 nan 8.210 nan 0.000 0.413 222 R N 0.496 121.003 120.500 0.012 0.000 2.117 222 R HA -0.176 4.161 4.340 -0.005 0.000 0.243 222 R C 2.305 178.609 176.300 0.007 0.000 1.143 222 R CA 1.515 57.631 56.100 0.027 0.000 0.968 222 R CB -0.410 29.910 30.300 0.035 0.000 0.863 222 R HN 0.400 nan 8.270 nan 0.000 0.444 223 A N -0.064 122.753 122.820 -0.004 0.000 2.119 223 A HA 0.006 4.323 4.320 -0.005 0.000 0.217 223 A C 1.964 179.528 177.584 -0.034 0.000 1.153 223 A CA 1.382 53.412 52.037 -0.013 0.000 0.692 223 A CB -0.195 18.801 19.000 -0.006 0.000 0.799 223 A HN 0.450 nan 8.150 nan 0.000 0.458 224 G N -1.383 107.390 108.800 -0.045 0.000 3.126 224 G HA2 0.397 4.354 3.960 -0.005 0.000 0.224 224 G HA3 0.397 4.354 3.960 -0.005 0.000 0.224 224 G C 0.198 175.027 174.900 -0.118 0.000 1.142 224 G CA 0.201 45.259 45.100 -0.070 0.000 0.759 224 G HN 0.207 nan 8.290 nan 0.000 0.550 225 V N 1.735 121.575 119.914 -0.123 0.000 2.713 225 V HA 0.360 4.477 4.120 -0.005 0.000 0.307 225 V C -1.444 174.467 176.094 -0.305 0.000 1.052 225 V CA -1.511 60.650 62.300 -0.232 0.000 0.967 225 V CB 2.086 33.863 31.823 -0.076 0.000 1.019 225 V HN 0.069 nan 8.190 nan 0.000 0.459 226 P HA 0.138 nan 4.420 nan 0.000 0.291 226 P C -0.884 176.267 177.300 -0.248 0.000 1.287 226 P CA -0.384 62.407 63.100 -0.515 0.000 0.767 226 P CB 0.337 31.547 31.700 -0.815 0.000 1.290 227 D N -2.212 118.142 120.400 -0.076 0.000 2.264 227 D HA 0.445 5.082 4.640 -0.005 0.000 0.250 227 D C 1.114 177.610 176.300 0.326 0.000 1.113 227 D CA 1.086 55.148 54.000 0.103 0.000 0.871 227 D CB 0.179 41.017 40.800 0.064 0.000 1.167 227 D HN 0.635 nan 8.370 nan 0.000 0.447 228 G N 1.839 110.813 108.800 0.291 0.000 2.217 228 G HA2 -0.255 3.702 3.960 -0.005 0.000 0.246 228 G HA3 -0.255 3.702 3.960 -0.005 0.000 0.246 228 G C -0.261 174.823 174.900 0.307 0.000 0.990 228 G CA -0.428 44.833 45.100 0.269 0.000 0.627 228 G HN 0.405 nan 8.290 nan 0.000 0.522 229 W N 2.049 123.381 121.300 0.054 0.000 2.368 229 W HA 0.627 5.284 4.660 -0.005 0.000 0.316 229 W C 0.674 177.258 176.519 0.107 0.000 1.375 229 W CA -0.744 56.653 57.345 0.086 0.000 1.261 229 W CB 0.383 29.885 29.460 0.069 0.000 1.298 229 W HN 0.286 nan 8.180 nan 0.000 0.539 230 E N 1.762 122.140 120.200 0.297 0.000 2.283 230 E HA 0.458 4.805 4.350 -0.005 0.000 0.278 230 E C -1.150 175.711 176.600 0.435 0.000 1.027 230 E CA -0.367 56.194 56.400 0.267 0.000 0.843 230 E CB 0.946 30.718 29.700 0.120 0.000 1.062 230 E HN 0.203 nan 8.360 nan 0.000 0.401 231 V N 2.918 123.030 119.914 0.330 0.000 2.588 231 V HA 0.629 4.746 4.120 -0.005 0.000 0.304 231 V C -0.542 175.731 176.094 0.299 0.000 1.042 231 V CA -0.805 61.681 62.300 0.310 0.000 0.877 231 V CB 1.646 33.581 31.823 0.185 0.000 0.996 231 V HN 0.791 nan 8.190 nan 0.000 0.425 232 A N 4.374 127.403 122.820 0.349 0.000 2.303 232 A HA 0.840 5.158 4.320 -0.005 0.000 0.320 232 A C -0.564 177.110 177.584 0.151 0.000 1.192 232 A CA -0.415 51.788 52.037 0.277 0.000 0.821 232 A CB 0.667 19.914 19.000 0.412 0.000 1.188 232 A HN 0.930 nan 8.150 nan 0.000 0.492 233 D N 1.244 121.708 120.400 0.106 0.000 2.596 233 D HA 0.633 5.270 4.640 -0.005 0.000 0.262 233 D C -1.292 175.033 176.300 0.042 0.000 1.210 233 D CA -0.634 53.402 54.000 0.060 0.000 0.873 233 D CB 1.782 42.606 40.800 0.040 0.000 1.408 233 D HN 0.242 nan 8.370 nan 0.000 0.441 234 K N 0.514 120.926 120.400 0.019 0.000 2.553 234 K HA 0.380 4.697 4.320 -0.005 0.000 0.250 234 K C -1.037 175.557 176.600 -0.011 0.000 0.953 234 K CA -0.338 55.952 56.287 0.005 0.000 0.800 234 K CB 1.623 34.125 32.500 0.003 0.000 1.243 234 K HN 0.615 nan 8.250 nan 0.000 0.435 235 T N -0.112 114.431 114.554 -0.019 0.000 2.927 235 T HA 0.905 5.252 4.350 -0.005 0.000 0.281 235 T C 0.284 174.960 174.700 -0.040 0.000 0.998 235 T CA -0.566 61.509 62.100 -0.042 0.000 1.019 235 T CB 1.681 70.519 68.868 -0.048 0.000 1.061 235 T HN 0.601 nan 8.240 nan 0.000 0.518 236 G N -0.918 107.838 108.800 -0.074 0.000 2.677 236 G HA2 0.740 4.697 3.960 -0.005 0.000 0.291 236 G HA3 0.740 4.697 3.960 -0.005 0.000 0.291 236 G C -1.727 173.091 174.900 -0.136 0.000 1.435 236 G CA -0.630 44.437 45.100 -0.055 0.000 0.826 236 G HN 1.156 nan 8.290 nan 0.000 0.491 237 A N -0.772 121.987 122.820 -0.102 0.000 2.488 237 A HA 1.047 5.364 4.320 -0.005 0.000 0.298 237 A C -0.220 177.355 177.584 -0.016 0.000 1.044 237 A CA 0.233 52.179 52.037 -0.151 0.000 0.693 237 A CB 1.514 20.404 19.000 -0.183 0.000 1.272 237 A HN 2.401 nan 8.150 nan 0.000 0.402 241 Y N 0.074 120.408 120.300 0.057 0.000 4.272 241 Y HA -0.101 4.446 4.550 -0.003 0.000 0.232 241 Y C 1.453 177.412 175.900 0.099 0.000 1.149 241 Y CA 1.696 59.834 58.100 0.065 0.000 1.961 241 Y CB -1.512 36.977 38.460 0.049 0.000 1.611 241 Y HN 2.393 nan 8.280 nan 0.000 0.682 242 G N 0.530 109.429 108.800 0.164 0.000 2.323 242 G HA2 -0.287 3.671 3.960 -0.005 0.000 0.292 242 G HA3 -0.287 3.671 3.960 -0.005 0.000 0.292 242 G C 0.138 175.172 174.900 0.223 0.000 1.040 242 G CA 0.490 45.727 45.100 0.228 0.000 0.942 242 G HN 0.547 nan 8.290 nan 0.000 0.506 243 T N -0.153 114.506 114.554 0.175 0.000 2.851 243 T HA 0.534 4.881 4.350 -0.005 0.000 0.298 243 T C 0.466 175.122 174.700 -0.073 0.000 0.977 243 T CA 0.217 62.378 62.100 0.101 0.000 1.126 243 T CB 1.295 70.236 68.868 0.122 0.000 0.916 243 T HN 0.601 nan 8.240 nan 0.000 0.529 244 R N 3.212 123.624 120.500 -0.147 0.000 2.518 244 R HA 0.399 4.736 4.340 -0.005 0.000 0.296 244 R C -1.399 174.759 176.300 -0.237 0.000 1.080 244 R CA -0.539 55.353 56.100 -0.346 0.000 0.922 244 R CB 0.335 30.320 30.300 -0.525 0.000 1.184 244 R HN 0.478 nan 8.270 nan 0.000 0.445 245 N N 1.791 120.370 118.700 -0.202 0.000 2.328 245 N HA 0.448 5.185 4.740 -0.005 0.000 0.299 245 N C -1.629 173.808 175.510 -0.121 0.000 1.179 245 N CA -0.665 52.294 53.050 -0.153 0.000 0.793 245 N CB 1.959 40.392 38.487 -0.090 0.000 1.366 245 N HN 0.518 nan 8.380 nan 0.000 0.493 246 D N 0.388 120.727 120.400 -0.101 0.000 2.977 246 D HA 0.439 5.076 4.640 -0.005 0.000 0.220 246 D C -1.057 175.214 176.300 -0.048 0.000 1.267 246 D CA -0.477 53.483 54.000 -0.067 0.000 0.884 246 D CB 1.345 42.106 40.800 -0.064 0.000 1.667 246 D HN 0.499 nan 8.370 nan 0.000 0.536 247 I N -0.065 120.490 120.570 -0.024 0.000 2.569 247 I HA 1.005 5.172 4.170 -0.005 0.000 0.296 247 I C -0.898 175.219 176.117 -0.001 0.000 1.028 247 I CA -0.738 60.556 61.300 -0.010 0.000 1.082 247 I CB 2.009 40.010 38.000 0.002 0.000 1.264 247 I HN 0.418 nan 8.210 nan 0.000 0.429 248 A N 5.611 128.427 122.820 -0.006 0.000 2.599 248 A HA 0.852 5.169 4.320 -0.005 0.000 0.290 248 A C -1.452 176.096 177.584 -0.059 0.000 1.101 248 A CA -0.690 51.344 52.037 -0.006 0.000 0.674 248 A CB 1.571 20.571 19.000 0.001 0.000 1.277 248 A HN 0.725 nan 8.150 nan 0.000 0.419 249 I N 0.665 121.170 120.570 -0.109 0.000 2.436 249 I HA 0.480 4.647 4.170 -0.005 0.000 0.289 249 I C -1.110 174.763 176.117 -0.408 0.000 1.010 249 I CA -0.214 60.867 61.300 -0.365 0.000 1.098 249 I CB 1.764 39.429 38.000 -0.558 0.000 1.266 249 I HN 0.461 nan 8.210 nan 0.000 0.434 250 I N 5.264 125.598 120.570 -0.393 0.000 2.433 250 I HA 0.328 4.495 4.170 -0.005 0.000 0.292 250 I C -0.973 175.005 176.117 -0.233 0.000 1.001 250 I CA -0.298 60.944 61.300 -0.096 0.000 1.119 250 I CB 1.479 39.548 38.000 0.115 0.000 1.289 250 I HN 0.405 nan 8.210 nan 0.000 0.438 251 W N 7.877 129.182 121.300 0.008 0.000 2.318 251 W HA 0.341 4.999 4.660 -0.005 0.000 0.315 251 W C -2.368 173.927 176.519 -0.373 0.000 1.033 251 W CA -1.651 55.615 57.345 -0.132 0.000 1.275 251 W CB 1.634 31.029 29.460 -0.110 0.000 1.250 251 W HN 0.182 nan 8.180 nan 0.000 0.421 255 K N 1.135 121.410 120.400 -0.208 0.000 2.545 255 K HA 0.559 4.876 4.320 -0.005 0.000 0.252 255 K C -0.404 176.123 176.600 -0.123 0.000 0.948 255 K CA 0.373 56.589 56.287 -0.119 0.000 0.827 255 K CB 1.539 33.995 32.500 -0.072 0.000 1.128 255 K HN 0.393 nan 8.250 nan 0.000 0.429 256 G N 2.658 111.410 108.800 -0.081 0.000 2.343 256 G HA2 -0.076 3.881 3.960 -0.005 0.000 0.465 256 G HA3 -0.076 3.881 3.960 -0.005 0.000 0.465 256 G C -1.652 173.226 174.900 -0.035 0.000 1.282 256 G CA -0.932 44.132 45.100 -0.061 0.000 0.996 256 G HN 0.578 nan 8.290 nan 0.000 0.521 257 D N 1.661 122.040 120.400 -0.035 0.000 2.339 257 D HA 0.478 5.115 4.640 -0.005 0.000 0.245 257 D C -1.615 174.622 176.300 -0.105 0.000 1.115 257 D CA -0.366 53.615 54.000 -0.032 0.000 0.917 257 D CB 1.427 42.209 40.800 -0.030 0.000 1.192 257 D HN 0.291 nan 8.370 nan 0.000 0.428 258 P HA 0.058 nan 4.420 nan 0.000 0.274 258 P C -0.473 176.664 177.300 -0.272 0.000 1.246 258 P CA -0.461 62.386 63.100 -0.422 0.000 0.795 258 P CB 0.980 32.165 31.700 -0.858 0.000 1.006 259 V N 1.109 120.862 119.914 -0.269 0.000 2.628 259 V HA 0.496 4.613 4.120 -0.005 0.000 0.306 259 V C -0.831 175.143 176.094 -0.199 0.000 1.045 259 V CA -0.749 61.453 62.300 -0.162 0.000 0.905 259 V CB 1.870 33.652 31.823 -0.068 0.000 0.997 259 V HN 0.236 nan 8.190 nan 0.000 0.436 260 V N 6.835 126.662 119.914 -0.145 0.000 2.513 260 V HA 0.711 4.828 4.120 -0.005 0.000 0.299 260 V C -0.305 175.745 176.094 -0.073 0.000 1.035 260 V CA -0.506 61.728 62.300 -0.109 0.000 0.889 260 V CB 1.315 33.097 31.823 -0.068 0.000 0.988 260 V HN 1.005 nan 8.190 nan 0.000 0.440 261 L N 3.818 125.012 121.223 -0.048 0.000 2.466 261 L HA 0.984 5.321 4.340 -0.005 0.000 0.258 261 L C -0.677 176.189 176.870 -0.008 0.000 0.973 261 L CA -0.385 54.432 54.840 -0.038 0.000 0.826 261 L CB 2.106 44.134 42.059 -0.052 0.000 1.372 261 L HN 0.796 nan 8.230 nan 0.000 0.409 262 A N 3.847 126.671 122.820 0.006 0.000 2.353 262 A HA 0.798 5.115 4.320 -0.005 0.000 0.299 262 A C -1.682 175.867 177.584 -0.058 0.000 1.089 262 A CA -0.502 51.532 52.037 -0.005 0.000 0.736 262 A CB 1.648 20.671 19.000 0.039 0.000 1.195 262 A HN 0.598 nan 8.150 nan 0.000 0.447 263 V N 3.985 123.840 119.914 -0.098 0.000 2.407 263 V HA 0.499 4.616 4.120 -0.005 0.000 0.291 263 V C -0.876 175.084 176.094 -0.224 0.000 1.018 263 V CA -0.435 61.773 62.300 -0.153 0.000 0.842 263 V CB 1.036 32.784 31.823 -0.125 0.000 0.996 263 V HN 0.764 nan 8.190 nan 0.000 0.426 264 L N 4.094 125.097 121.223 -0.366 0.000 2.319 264 L HA 0.941 5.278 4.340 -0.005 0.000 0.267 264 L C 0.120 176.559 176.870 -0.718 0.000 1.011 264 L CA 0.038 54.512 54.840 -0.609 0.000 0.818 264 L CB 2.299 43.842 42.059 -0.862 0.000 1.316 264 L HN 0.906 nan 8.230 nan 0.000 0.432 265 S N -0.355 115.004 115.700 -0.569 0.000 2.567 265 S HA 0.941 5.409 4.470 -0.005 0.000 0.270 265 S C -0.995 173.667 174.600 0.103 0.000 1.152 265 S CA -0.397 57.684 58.200 -0.199 0.000 0.835 265 S CB 1.768 64.914 63.200 -0.089 0.000 1.115 265 S HN 0.859 nan 8.310 nan 0.000 0.459 266 S N 0.587 116.465 115.700 0.297 0.000 2.615 266 S HA 0.843 5.310 4.470 -0.005 0.000 0.269 266 S C -1.240 173.512 174.600 0.253 0.000 1.161 266 S CA -1.197 57.186 58.200 0.305 0.000 0.817 266 S CB 1.520 64.944 63.200 0.373 0.000 1.131 266 S HN 1.009 nan 8.310 nan 0.000 0.467 267 R N -0.147 120.503 120.500 0.250 0.000 2.905 267 R HA 0.479 4.816 4.340 -0.005 0.000 0.260 267 R C -0.432 176.019 176.300 0.252 0.000 1.086 267 R CA -0.611 55.617 56.100 0.213 0.000 0.978 267 R CB 0.579 30.985 30.300 0.178 0.000 1.215 267 R HN 0.819 nan 8.270 nan 0.000 0.480 268 D N 0.043 120.559 120.400 0.193 0.000 2.378 268 D HA -0.054 4.583 4.640 -0.005 0.000 0.227 268 D C 0.062 176.493 176.300 0.219 0.000 1.012 268 D CA 0.872 54.990 54.000 0.198 0.000 0.905 268 D CB 0.351 41.224 40.800 0.122 0.000 0.895 268 D HN 0.004 nan 8.370 nan 0.000 0.532 269 K N 0.832 121.311 120.400 0.132 0.000 2.427 269 K HA 0.171 4.488 4.320 -0.005 0.000 0.252 269 K C 0.662 176.966 176.600 -0.494 0.000 0.931 269 K CA -0.683 55.557 56.287 -0.079 0.000 0.793 269 K CB 2.190 34.663 32.500 -0.045 0.000 1.211 269 K HN -0.195 nan 8.250 nan 0.000 0.426 270 K N 1.641 121.517 120.400 -0.874 0.000 2.000 270 K HA -0.177 4.140 4.320 -0.005 0.000 0.218 270 K C 0.127 176.399 176.600 -0.546 0.000 1.053 270 K CA 2.131 57.697 56.287 -1.202 0.000 0.946 270 K CB 0.126 32.269 32.500 -0.594 0.000 0.723 270 K HN 0.507 nan 8.250 nan 0.000 0.446 271 D N 0.303 120.529 120.400 -0.289 0.000 2.370 271 D HA 0.120 4.757 4.640 -0.005 0.000 0.230 271 D C -0.155 176.086 176.300 -0.098 0.000 1.143 271 D CA 0.066 53.977 54.000 -0.148 0.000 0.834 271 D CB 0.134 40.873 40.800 -0.102 0.000 0.944 271 D HN 0.259 nan 8.370 nan 0.000 0.504 272 A N 0.993 123.753 122.820 -0.100 0.000 2.475 272 A HA 0.243 4.560 4.320 -0.005 0.000 0.239 272 A C 0.584 178.164 177.584 -0.006 0.000 1.087 272 A CA 0.025 52.045 52.037 -0.029 0.000 0.779 272 A CB 0.438 19.448 19.000 0.016 0.000 1.036 272 A HN -0.021 nan 8.150 nan 0.000 0.506 273 K N -0.364 120.027 120.400 -0.015 0.000 2.211 273 K HA 0.659 4.976 4.320 -0.005 0.000 0.237 273 K C -0.646 175.946 176.600 -0.013 0.000 1.002 273 K CA -0.527 55.703 56.287 -0.097 0.000 0.885 273 K CB 0.367 32.765 32.500 -0.171 0.000 1.136 273 K HN 0.661 nan 8.250 nan 0.000 0.448 274 Y N -2.388 117.932 120.300 0.034 0.000 2.650 274 Y HA 0.723 5.270 4.550 -0.005 0.000 0.331 274 Y C -0.799 175.134 175.900 0.055 0.000 1.082 274 Y CA -1.394 56.733 58.100 0.045 0.000 1.171 274 Y CB 1.387 39.860 38.460 0.022 0.000 1.326 274 Y HN 0.491 nan 8.280 nan 0.000 0.513 275 D N 0.591 121.176 120.400 0.309 0.000 2.542 275 D HA 0.194 4.831 4.640 -0.005 0.000 0.252 275 D C -0.296 176.105 176.300 0.170 0.000 1.222 275 D CA -0.327 53.813 54.000 0.234 0.000 0.895 275 D CB 1.278 42.277 40.800 0.332 0.000 1.207 275 D HN 0.669 nan 8.370 nan 0.000 0.558 276 D N 2.160 122.679 120.400 0.199 0.000 2.190 276 D HA -0.171 4.466 4.640 -0.005 0.000 0.200 276 D C 1.651 177.936 176.300 -0.024 0.000 0.992 276 D CA 0.728 54.779 54.000 0.086 0.000 0.854 276 D CB 0.429 41.288 40.800 0.098 0.000 0.936 276 D HN 0.359 nan 8.370 nan 0.000 0.462 277 K N 0.507 120.914 120.400 0.011 0.000 2.160 277 K HA -0.156 4.162 4.320 -0.005 0.000 0.206 277 K C 2.062 178.469 176.600 -0.321 0.000 1.047 277 K CA 0.253 56.531 56.287 -0.016 0.000 0.930 277 K CB -0.557 32.096 32.500 0.254 0.000 0.720 277 K HN 0.209 nan 8.250 nan 0.000 0.450 278 L N 1.467 122.234 121.223 -0.760 0.000 2.012 278 L HA -0.208 4.129 4.340 -0.005 0.000 0.210 278 L C 1.992 178.602 176.870 -0.433 0.000 1.073 278 L CA 1.676 55.876 54.840 -1.067 0.000 0.748 278 L CB -0.506 41.004 42.059 -0.916 0.000 0.891 278 L HN 0.041 nan 8.230 nan 0.000 0.431 279 I N 0.077 120.484 120.570 -0.272 0.000 2.202 279 I HA -0.209 3.958 4.170 -0.005 0.000 0.242 279 I C 2.728 178.777 176.117 -0.113 0.000 1.091 279 I CA 1.426 62.630 61.300 -0.161 0.000 1.368 279 I CB -2.168 35.754 38.000 -0.131 0.000 1.058 279 I HN 0.372 nan 8.210 nan 0.000 0.410 280 A N 0.698 123.458 122.820 -0.101 0.000 1.902 280 A HA -0.178 4.139 4.320 -0.005 0.000 0.217 280 A C 2.219 179.768 177.584 -0.060 0.000 1.181 280 A CA 1.476 53.476 52.037 -0.061 0.000 0.623 280 A CB -0.398 18.581 19.000 -0.035 0.000 0.818 280 A HN 0.351 nan 8.150 nan 0.000 0.443 281 E N -0.112 120.042 120.200 -0.076 0.000 2.072 281 E HA -0.037 4.310 4.350 -0.005 0.000 0.190 281 E C 2.377 178.955 176.600 -0.038 0.000 0.982 281 E CA 1.177 57.551 56.400 -0.043 0.000 0.803 281 E CB -0.776 28.926 29.700 0.004 0.000 0.755 281 E HN 0.541 nan 8.360 nan 0.000 0.453 282 A N 0.866 123.666 122.820 -0.034 0.000 1.908 282 A HA -0.196 4.121 4.320 -0.005 0.000 0.218 282 A C 2.443 180.084 177.584 0.096 0.000 1.181 282 A CA 2.267 54.356 52.037 0.086 0.000 0.627 282 A CB -1.037 17.991 19.000 0.047 0.000 0.818 282 A HN 0.274 nan 8.150 nan 0.000 0.445 283 T N 0.289 114.849 114.554 0.010 0.000 2.720 283 T HA -0.172 4.175 4.350 -0.005 0.000 0.268 283 T C 1.863 176.544 174.700 -0.032 0.000 1.037 283 T CA 1.788 63.883 62.100 -0.008 0.000 1.144 283 T CB -0.261 68.585 68.868 -0.037 0.000 0.864 283 T HN 0.612 nan 8.240 nan 0.000 0.444 284 K N 0.636 121.004 120.400 -0.055 0.000 2.063 284 K HA -0.048 4.269 4.320 -0.005 0.000 0.208 284 K C 2.356 178.901 176.600 -0.091 0.000 1.048 284 K CA 1.001 57.237 56.287 -0.086 0.000 0.928 284 K CB -0.560 31.891 32.500 -0.082 0.000 0.713 284 K HN 0.173 nan 8.250 nan 0.000 0.442 285 V N 1.325 121.181 119.914 -0.097 0.000 2.295 285 V HA -0.237 3.880 4.120 -0.005 0.000 0.246 285 V C 2.367 178.406 176.094 -0.091 0.000 1.049 285 V CA 1.521 63.707 62.300 -0.190 0.000 1.024 285 V CB -0.384 31.174 31.823 -0.442 0.000 0.648 285 V HN 0.086 nan 8.190 nan 0.000 0.447 286 V N -0.297 119.653 119.914 0.060 0.000 2.231 286 V HA -0.354 3.764 4.120 -0.005 0.000 0.248 286 V C 2.565 178.665 176.094 0.010 0.000 1.054 286 V CA 2.376 64.740 62.300 0.105 0.000 1.015 286 V CB -0.655 31.227 31.823 0.099 0.000 0.638 286 V HN 0.419 nan 8.190 nan 0.000 0.444 287 M N -0.546 119.034 119.600 -0.033 0.000 2.082 287 M HA -0.231 4.246 4.480 -0.005 0.000 0.258 287 M C 2.187 178.450 176.300 -0.062 0.000 1.069 287 M CA 1.834 57.092 55.300 -0.070 0.000 1.102 287 M CB -1.270 31.229 32.600 -0.168 0.000 1.336 287 M HN 0.315 nan 8.290 nan 0.000 0.404 288 K N -0.052 120.302 120.400 -0.075 0.000 2.057 288 K HA -0.091 4.226 4.320 -0.005 0.000 0.207 288 K C 2.051 178.625 176.600 -0.043 0.000 1.049 288 K CA 1.516 57.762 56.287 -0.068 0.000 0.931 288 K CB -0.150 32.298 32.500 -0.088 0.000 0.714 288 K HN 0.323 nan 8.250 nan 0.000 0.440 289 A N 0.971 123.769 122.820 -0.038 0.000 1.972 289 A HA -0.132 4.185 4.320 -0.005 0.000 0.219 289 A C 2.021 179.606 177.584 0.002 0.000 1.169 289 A CA 1.290 53.319 52.037 -0.014 0.000 0.635 289 A CB -0.350 18.660 19.000 0.015 0.000 0.810 289 A HN 0.190 nan 8.150 nan 0.000 0.446 290 L N -1.248 119.979 121.223 0.006 0.000 2.145 290 L HA 0.043 4.380 4.340 -0.005 0.000 0.201 290 L C 1.009 177.900 176.870 0.035 0.000 1.075 290 L CA 0.045 54.896 54.840 0.019 0.000 0.773 290 L CB -0.630 41.443 42.059 0.024 0.000 0.936 290 L HN 0.290 nan 8.230 nan 0.000 0.451 291 N N 0.000 118.723 118.700 0.038 0.000 1.763 291 N HA 0.000 4.737 4.740 -0.005 0.000 0.220 291 N CA 0.000 53.083 53.050 0.054 0.000 0.885 291 N CB 0.000 38.510 38.487 0.038 0.000 1.341 291 N HN 0.000 nan 8.380 nan 0.000 0.667