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 1ydy_1_B DATA FIRST_RESID 29 DATA SEQUENCE NEKIVIAHRG ASGYLPEHTL PAKAMAYAQG ADYLEQDLVM TKDDNLVVLH DATA SEQUENCE DHYLDRVTDV ADRFPDRARK DGRYYAIDFT LDEIKSLKFT EGFDIENGKK DATA SEQUENCE VQTYPGRFPM GKSDFRVHTF EEEIEFVQGL NHSTGKNIGI YPEIKAPWFH DATA SEQUENCE HQEGKDIAAK TLEVLKKYGY TGKDDKVYLQ CFDADELKRI KNELEPKMGM DATA SEQUENCE ELNLVQLIAY TDWNETQQKQ PDGSWVNYNY DWMFKPGAMK QVAEYADGIG DATA SEQUENCE PDYHMLIEET SQPGNIKLTG MVQDAQQNKL VVHPYTVRSD KLPEYTPDVN DATA SEQUENCE QLYDALYNKA GVNGLFTDFP DKAVKFLN 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 29 N HA 0.000 nan 4.740 nan 0.000 0.220 29 N C 0.000 175.496 175.510 -0.023 0.000 1.280 29 N CA 0.000 53.028 53.050 -0.037 0.000 0.885 29 N CB 0.000 38.446 38.487 -0.068 0.000 1.341 30 E N 2.006 122.205 120.200 -0.001 0.000 2.370 30 E HA 0.125 4.483 4.350 0.014 0.000 0.194 30 E C -0.519 176.104 176.600 0.038 0.000 1.057 30 E CA -0.180 56.239 56.400 0.031 0.000 1.011 30 E CB 0.110 29.844 29.700 0.057 0.000 1.132 30 E HN 0.245 nan 8.360 nan 0.000 0.450 31 K N 1.835 122.221 120.400 -0.023 0.000 2.276 31 K HA 0.355 4.683 4.320 0.014 0.000 0.283 31 K C 0.751 177.334 176.600 -0.027 0.000 1.044 31 K CA -0.482 55.780 56.287 -0.042 0.000 0.944 31 K CB 1.348 33.663 32.500 -0.308 0.000 1.012 31 K HN 0.336 nan 8.250 nan 0.000 0.472 32 I N -1.338 119.270 120.570 0.062 0.000 2.707 32 I HA 0.492 4.670 4.170 0.014 0.000 0.309 32 I C -0.401 175.762 176.117 0.077 0.000 1.001 32 I CA -1.247 60.089 61.300 0.061 0.000 1.129 32 I CB 1.742 39.798 38.000 0.094 0.000 1.308 32 I HN -0.004 nan 8.210 nan 0.000 0.466 33 V N 5.305 125.258 119.914 0.064 0.000 2.409 33 V HA 0.447 4.575 4.120 0.014 0.000 0.291 33 V C -0.050 176.049 176.094 0.008 0.000 1.020 33 V CA -0.330 62.004 62.300 0.056 0.000 0.848 33 V CB 1.379 33.235 31.823 0.056 0.000 0.990 33 V HN 0.511 nan 8.190 nan 0.000 0.430 34 I N 4.152 124.646 120.570 -0.128 0.000 2.339 34 I HA 0.577 4.755 4.170 0.014 0.000 0.290 34 I C 0.662 176.754 176.117 -0.042 0.000 0.994 34 I CA -0.489 60.688 61.300 -0.205 0.000 1.191 34 I CB 1.713 39.196 38.000 -0.863 0.000 1.343 34 I HN 0.641 nan 8.210 nan 0.000 0.458 35 A N 5.998 128.855 122.820 0.063 0.000 2.376 35 A HA 0.099 4.428 4.320 0.014 0.000 0.298 35 A C 0.167 177.835 177.584 0.139 0.000 1.271 35 A CA -0.199 51.899 52.037 0.102 0.000 0.926 35 A CB -0.458 18.603 19.000 0.101 0.000 1.141 35 A HN 0.798 nan 8.150 nan 0.000 0.539 36 H N 3.643 122.756 119.070 0.073 0.000 3.215 36 H HA 0.064 4.628 4.556 0.015 0.000 0.253 36 H C 0.206 175.460 175.328 -0.123 0.000 1.102 36 H CA 0.511 56.599 56.048 0.067 0.000 1.482 36 H CB -0.169 29.628 29.762 0.058 0.000 1.542 36 H HN 0.889 nan 8.280 nan 0.000 0.498 37 R N 2.682 122.933 120.500 -0.415 0.000 3.651 37 R HA -0.227 4.121 4.340 0.014 0.000 0.292 37 R C 0.889 176.986 176.300 -0.340 0.000 1.161 37 R CA 0.470 56.126 56.100 -0.739 0.000 0.787 37 R CB -1.968 27.727 30.300 -1.009 0.000 1.249 37 R HN 1.085 nan 8.270 nan 0.000 0.476 38 G N -0.466 108.277 108.800 -0.095 0.000 2.553 38 G HA2 -0.176 3.793 3.960 0.014 0.000 0.242 38 G HA3 -0.176 3.793 3.960 0.014 0.000 0.242 38 G C 0.032 174.903 174.900 -0.050 0.000 1.277 38 G CA 0.162 45.254 45.100 -0.014 0.000 0.910 38 G HN 0.902 nan 8.290 nan 0.000 0.576 39 A N 0.205 123.013 122.820 -0.021 0.000 3.168 39 A HA 0.628 4.957 4.320 0.014 0.000 0.260 39 A C 1.847 179.310 177.584 -0.201 0.000 1.598 39 A CA 1.315 53.322 52.037 -0.050 0.000 1.285 39 A CB -0.800 18.296 19.000 0.159 0.000 1.149 39 A HN 2.221 nan 8.150 nan 0.000 0.630 40 S N -0.267 115.252 115.700 -0.302 0.000 2.440 40 S HA -0.106 4.372 4.470 0.014 0.000 0.238 40 S C 1.720 176.012 174.600 -0.515 0.000 1.010 40 S CA 1.298 59.286 58.200 -0.352 0.000 0.972 40 S CB -0.406 62.585 63.200 -0.350 0.000 0.774 40 S HN 0.762 nan 8.310 nan 0.000 0.501 41 G N -0.570 107.669 108.800 -0.936 0.000 2.534 41 G HA2 0.068 4.036 3.960 0.014 0.000 0.217 41 G HA3 0.068 4.036 3.960 0.014 0.000 0.217 41 G C 0.906 175.379 174.900 -0.713 0.000 1.128 41 G CA 0.450 44.764 45.100 -1.310 0.000 0.784 41 G HN 0.703 nan 8.290 nan 0.000 0.542 42 Y N -1.310 118.887 120.300 -0.172 0.000 2.589 42 Y HA 0.497 5.055 4.550 0.013 0.000 0.271 42 Y C 0.834 176.792 175.900 0.097 0.000 1.107 42 Y CA -0.590 57.527 58.100 0.029 0.000 1.273 42 Y CB 0.784 39.277 38.460 0.054 0.000 1.266 42 Y HN -0.091 nan 8.280 nan 0.000 0.504 43 L N 0.219 121.500 121.223 0.097 0.000 2.350 43 L HA 0.487 4.835 4.340 0.014 0.000 0.260 43 L C -2.730 174.001 176.870 -0.231 0.000 1.015 43 L CA -2.447 52.333 54.840 -0.101 0.000 0.821 43 L CB 2.304 44.304 42.059 -0.097 0.000 1.370 43 L HN -0.316 nan 8.230 nan 0.000 0.416 44 P HA -0.040 nan 4.420 nan 0.000 0.262 44 P C -0.922 176.299 177.300 -0.133 0.000 1.182 44 P CA -0.120 62.808 63.100 -0.288 0.000 0.761 44 P CB 0.172 31.550 31.700 -0.537 0.000 0.795 45 E N 4.541 124.723 120.200 -0.031 0.000 2.534 45 E HA -0.218 4.140 4.350 0.014 0.000 0.264 45 E C 0.080 176.592 176.600 -0.148 0.000 0.981 45 E CA 0.028 56.343 56.400 -0.143 0.000 0.948 45 E CB -0.205 29.388 29.700 -0.178 0.000 0.934 45 E HN 0.538 nan 8.360 nan 0.000 0.459 46 H N -1.014 117.958 119.070 -0.163 0.000 4.492 46 H HA -0.227 4.338 4.556 0.016 0.000 0.142 46 H C 0.446 175.678 175.328 -0.160 0.000 0.772 46 H CA 1.701 57.643 56.048 -0.177 0.000 1.239 46 H CB -2.325 27.288 29.762 -0.249 0.000 0.868 46 H HN 0.880 nan 8.280 nan 0.000 0.450 47 T N -0.303 114.160 114.554 -0.152 0.000 2.906 47 T HA 0.233 4.591 4.350 0.014 0.000 0.320 47 T C 2.067 176.721 174.700 -0.076 0.000 1.088 47 T CA 0.229 62.266 62.100 -0.104 0.000 1.120 47 T CB 0.811 69.632 68.868 -0.079 0.000 1.000 47 T HN 0.271 nan 8.240 nan 0.000 0.550 48 L N 1.836 122.947 121.223 -0.187 0.000 2.079 48 L HA -0.027 4.322 4.340 0.014 0.000 0.210 48 L C -0.438 176.276 176.870 -0.261 0.000 1.081 48 L CA 1.285 55.792 54.840 -0.556 0.000 0.752 48 L CB -1.700 39.886 42.059 -0.787 0.000 0.896 48 L HN 0.551 nan 8.230 nan 0.000 0.433 49 P HA -0.121 nan 4.420 nan 0.000 0.217 49 P C 1.521 178.860 177.300 0.065 0.000 1.151 49 P CA 1.589 64.729 63.100 0.067 0.000 0.828 49 P CB 0.043 31.837 31.700 0.158 0.000 0.788 50 A N -0.240 122.588 122.820 0.013 0.000 1.969 50 A HA -0.178 4.150 4.320 0.014 0.000 0.218 50 A C 2.052 179.667 177.584 0.052 0.000 1.169 50 A CA 1.488 53.529 52.037 0.006 0.000 0.635 50 A CB -0.824 18.130 19.000 -0.076 0.000 0.810 50 A HN 0.043 nan 8.150 nan 0.000 0.445 51 K N -0.195 120.223 120.400 0.030 0.000 2.116 51 K HA 0.088 4.416 4.320 0.014 0.000 0.203 51 K C 2.246 179.040 176.600 0.324 0.000 1.052 51 K CA 1.122 57.487 56.287 0.130 0.000 0.952 51 K CB -0.631 31.863 32.500 -0.011 0.000 0.729 51 K HN 0.428 nan 8.250 nan 0.000 0.446 52 A N 1.596 124.620 122.820 0.339 0.000 1.902 52 A HA -0.156 4.173 4.320 0.014 0.000 0.217 52 A C 2.257 179.990 177.584 0.248 0.000 1.181 52 A CA 1.688 53.950 52.037 0.376 0.000 0.623 52 A CB -0.421 18.781 19.000 0.337 0.000 0.818 52 A HN 0.311 nan 8.150 nan 0.000 0.443 53 M N -0.344 119.374 119.600 0.196 0.000 2.132 53 M HA -0.071 4.417 4.480 0.014 0.000 0.263 53 M C 2.239 178.655 176.300 0.192 0.000 1.065 53 M CA 1.706 57.108 55.300 0.170 0.000 1.122 53 M CB -0.226 32.469 32.600 0.158 0.000 1.365 53 M HN 0.385 nan 8.290 nan 0.000 0.411 54 A N -0.579 122.361 122.820 0.200 0.000 1.908 54 A HA -0.245 4.083 4.320 0.014 0.000 0.218 54 A C 2.006 179.709 177.584 0.198 0.000 1.181 54 A CA 1.721 53.867 52.037 0.183 0.000 0.627 54 A CB -1.383 17.712 19.000 0.159 0.000 0.818 54 A HN 0.757 nan 8.150 nan 0.000 0.445 55 Y N 0.244 120.612 120.300 0.113 0.000 2.145 55 Y HA -0.105 4.453 4.550 0.014 0.000 0.286 55 Y C 2.702 178.631 175.900 0.049 0.000 1.145 55 Y CA 1.490 59.637 58.100 0.078 0.000 1.148 55 Y CB -0.249 38.257 38.460 0.077 0.000 0.981 55 Y HN 0.330 nan 8.280 nan 0.000 0.507 56 A N -0.158 122.850 122.820 0.313 0.000 1.972 56 A HA -0.220 4.109 4.320 0.014 0.000 0.219 56 A C 1.944 179.596 177.584 0.112 0.000 1.169 56 A CA 1.724 53.879 52.037 0.196 0.000 0.635 56 A CB -0.586 18.497 19.000 0.140 0.000 0.810 56 A HN 0.659 nan 8.150 nan 0.000 0.446 57 Q N -1.646 118.221 119.800 0.112 0.000 2.482 57 Q HA 0.221 4.569 4.340 0.014 0.000 0.209 57 Q C 1.044 177.074 176.000 0.049 0.000 0.961 57 Q CA 0.412 56.267 55.803 0.086 0.000 0.945 57 Q CB 0.050 28.864 28.738 0.127 0.000 1.012 57 Q HN 0.887 nan 8.270 nan 0.000 0.515 58 G N 0.232 109.038 108.800 0.010 0.000 2.144 58 G HA2 -0.247 3.721 3.960 0.014 0.000 0.218 58 G HA3 -0.247 3.721 3.960 0.014 0.000 0.218 58 G C 0.184 175.050 174.900 -0.056 0.000 0.988 58 G CA -0.185 44.889 45.100 -0.043 0.000 0.659 58 G HN 0.497 nan 8.290 nan 0.000 0.522 59 A N 0.226 123.026 122.820 -0.034 0.000 2.531 59 A HA 0.484 4.812 4.320 0.014 0.000 0.236 59 A C 1.233 178.775 177.584 -0.070 0.000 1.062 59 A CA 0.960 52.992 52.037 -0.010 0.000 0.760 59 A CB 0.274 19.301 19.000 0.045 0.000 0.995 59 A HN 0.278 nan 8.150 nan 0.000 0.501 60 D N -0.069 120.331 120.400 0.000 0.000 2.249 60 D HA 0.047 4.695 4.640 0.014 0.000 0.205 60 D C -0.557 175.654 176.300 -0.148 0.000 0.962 60 D CA 1.634 55.611 54.000 -0.037 0.000 0.860 60 D CB 0.141 41.022 40.800 0.135 0.000 0.955 60 D HN 0.642 nan 8.370 nan 0.000 0.505 61 Y N -0.308 120.012 120.300 0.033 0.000 2.504 61 Y HA 0.336 4.894 4.550 0.013 0.000 0.344 61 Y C -0.655 175.311 175.900 0.110 0.000 1.023 61 Y CA -1.124 57.046 58.100 0.117 0.000 1.020 61 Y CB 1.794 40.391 38.460 0.230 0.000 1.282 61 Y HN -0.299 nan 8.280 nan 0.000 0.454 62 L N 2.693 124.094 121.223 0.297 0.000 2.307 62 L HA 0.384 4.733 4.340 0.014 0.000 0.284 62 L C -0.066 176.995 176.870 0.318 0.000 1.023 62 L CA -0.891 54.107 54.840 0.264 0.000 0.810 62 L CB 1.576 43.797 42.059 0.269 0.000 1.231 62 L HN 0.612 nan 8.230 nan 0.000 0.423 63 E N 2.075 122.439 120.200 0.275 0.000 2.266 63 E HA 0.408 4.767 4.350 0.014 0.000 0.277 63 E C -1.167 175.626 176.600 0.322 0.000 1.018 63 E CA -0.588 56.002 56.400 0.316 0.000 0.840 63 E CB 1.015 30.877 29.700 0.270 0.000 1.082 63 E HN 0.498 nan 8.360 nan 0.000 0.395 64 Q N 2.007 121.965 119.800 0.263 0.000 2.377 64 Q HA 0.411 4.759 4.340 0.014 0.000 0.271 64 Q C -1.386 174.597 176.000 -0.027 0.000 1.077 64 Q CA -0.607 55.239 55.803 0.072 0.000 0.820 64 Q CB 2.021 30.764 28.738 0.009 0.000 1.347 64 Q HN 0.344 nan 8.270 nan 0.000 0.444 65 D N 1.562 121.803 120.400 -0.266 0.000 2.375 65 D HA 0.491 5.139 4.640 0.014 0.000 0.247 65 D C -0.819 175.297 176.300 -0.306 0.000 1.061 65 D CA -0.301 53.598 54.000 -0.169 0.000 0.834 65 D CB 1.597 42.390 40.800 -0.011 0.000 1.247 65 D HN 0.328 nan 8.370 nan 0.000 0.489 66 L N 1.584 122.643 121.223 -0.273 0.000 2.365 66 L HA 0.666 5.014 4.340 0.014 0.000 0.273 66 L C -0.037 176.699 176.870 -0.223 0.000 1.000 66 L CA -1.135 53.521 54.840 -0.306 0.000 0.819 66 L CB 1.928 43.725 42.059 -0.438 0.000 1.284 66 L HN 0.144 nan 8.230 nan 0.000 0.418 67 V N 0.034 119.858 119.914 -0.150 0.000 3.078 67 V HA 0.631 4.759 4.120 0.014 0.000 0.311 67 V C -0.517 175.604 176.094 0.045 0.000 1.138 67 V CA -0.878 61.423 62.300 0.002 0.000 1.007 67 V CB 2.294 34.176 31.823 0.097 0.000 1.045 67 V HN 0.757 nan 8.190 nan 0.000 0.432 68 M N 2.693 122.448 119.600 0.258 0.000 2.478 68 M HA 0.585 5.073 4.480 0.014 0.000 0.327 68 M C 0.415 176.817 176.300 0.170 0.000 1.187 68 M CA -0.373 55.022 55.300 0.158 0.000 1.022 68 M CB 2.225 34.919 32.600 0.158 0.000 1.629 68 M HN 1.056 nan 8.290 nan 0.000 0.461 69 T N -2.039 112.581 114.554 0.111 0.000 2.862 69 T HA 0.306 4.664 4.350 0.014 0.000 0.276 69 T C 0.851 175.606 174.700 0.092 0.000 0.974 69 T CA -0.802 61.364 62.100 0.110 0.000 0.966 69 T CB 1.254 70.174 68.868 0.088 0.000 1.072 69 T HN 0.790 nan 8.240 nan 0.000 0.538 70 K N 0.255 120.702 120.400 0.079 0.000 2.097 70 K HA -0.148 4.180 4.320 0.014 0.000 0.206 70 K C 0.957 177.574 176.600 0.030 0.000 1.049 70 K CA 1.817 58.126 56.287 0.036 0.000 0.933 70 K CB -0.351 32.149 32.500 -0.001 0.000 0.717 70 K HN 0.796 nan 8.250 nan 0.000 0.442 71 D N 0.311 120.735 120.400 0.040 0.000 2.434 71 D HA -0.015 4.633 4.640 0.014 0.000 0.232 71 D C -0.650 175.675 176.300 0.042 0.000 1.166 71 D CA 0.067 54.089 54.000 0.035 0.000 0.830 71 D CB -0.089 40.733 40.800 0.036 0.000 0.960 71 D HN 0.159 nan 8.370 nan 0.000 0.497 72 D N -0.390 120.038 120.400 0.047 0.000 2.945 72 D HA -0.159 4.489 4.640 0.014 0.000 0.225 72 D C -0.534 175.797 176.300 0.051 0.000 1.158 72 D CA 0.516 54.544 54.000 0.047 0.000 0.805 72 D CB -1.561 39.261 40.800 0.038 0.000 1.098 72 D HN 0.464 nan 8.370 nan 0.000 0.426 73 N N 0.187 118.921 118.700 0.056 0.000 2.489 73 N HA 0.486 5.234 4.740 0.014 0.000 0.284 73 N C 0.305 175.846 175.510 0.053 0.000 1.158 73 N CA -0.419 52.668 53.050 0.061 0.000 0.965 73 N CB 1.371 39.896 38.487 0.062 0.000 1.195 73 N HN 0.085 nan 8.380 nan 0.000 0.506 74 L N 1.718 122.978 121.223 0.061 0.000 2.272 74 L HA 0.385 4.733 4.340 0.014 0.000 0.289 74 L C 0.085 176.970 176.870 0.025 0.000 1.032 74 L CA -0.818 54.037 54.840 0.025 0.000 0.810 74 L CB 1.279 43.368 42.059 0.050 0.000 1.205 74 L HN 0.252 nan 8.230 nan 0.000 0.422 75 V N 1.614 121.506 119.914 -0.036 0.000 2.881 75 V HA 0.548 4.677 4.120 0.014 0.000 0.316 75 V C -0.087 175.893 176.094 -0.189 0.000 1.070 75 V CA -0.846 61.403 62.300 -0.086 0.000 0.976 75 V CB 2.031 33.804 31.823 -0.083 0.000 1.038 75 V HN 0.323 nan 8.190 nan 0.000 0.446 76 V N 4.129 123.857 119.914 -0.310 0.000 2.339 76 V HA 0.553 4.681 4.120 0.014 0.000 0.261 76 V C -0.246 175.549 176.094 -0.497 0.000 1.058 76 V CA 0.074 62.087 62.300 -0.479 0.000 0.897 76 V CB 0.298 31.786 31.823 -0.559 0.000 1.052 76 V HN 0.741 nan 8.190 nan 0.000 0.480 77 L N 3.549 124.548 121.223 -0.373 0.000 2.526 77 L HA 0.425 4.773 4.340 0.014 0.000 0.263 77 L C 0.834 177.637 176.870 -0.111 0.000 0.943 77 L CA -0.183 54.555 54.840 -0.170 0.000 0.859 77 L CB 1.859 43.843 42.059 -0.124 0.000 1.313 77 L HN 0.596 nan 8.230 nan 0.000 0.406 78 H N 2.052 121.107 119.070 -0.026 0.000 2.333 78 H HA 0.056 4.620 4.556 0.014 0.000 0.302 78 H C -0.583 174.667 175.328 -0.129 0.000 1.075 78 H CA 1.290 57.318 56.048 -0.034 0.000 1.348 78 H CB 0.662 30.413 29.762 -0.018 0.000 1.393 78 H HN 0.592 nan 8.280 nan 0.000 0.509 79 D N -0.506 119.624 120.400 -0.450 0.000 2.294 79 D HA 0.046 4.695 4.640 0.014 0.000 0.250 79 D C 0.812 176.841 176.300 -0.452 0.000 1.058 79 D CA -0.254 53.338 54.000 -0.680 0.000 0.950 79 D CB 0.829 40.878 40.800 -1.251 0.000 1.158 79 D HN 0.650 nan 8.370 nan 0.000 0.453 80 H N -1.534 117.228 119.070 -0.512 0.000 2.533 80 H HA 0.149 4.712 4.556 0.013 0.000 0.271 80 H C -0.291 174.889 175.328 -0.247 0.000 1.000 80 H CA -0.301 55.560 56.048 -0.311 0.000 1.149 80 H CB -0.442 29.094 29.762 -0.377 0.000 1.375 80 H HN 0.345 nan 8.280 nan 0.000 0.582 81 Y N -1.590 118.407 120.300 -0.505 0.000 2.598 81 Y HA 0.492 5.051 4.550 0.014 0.000 0.340 81 Y C 0.176 175.901 175.900 -0.292 0.000 1.038 81 Y CA -1.784 55.994 58.100 -0.538 0.000 1.100 81 Y CB 1.265 39.210 38.460 -0.858 0.000 1.281 81 Y HN -0.099 nan 8.280 nan 0.000 0.488 82 L N 0.776 121.962 121.223 -0.062 0.000 2.640 82 L HA 0.134 4.482 4.340 0.014 0.000 0.230 82 L C 0.593 177.401 176.870 -0.104 0.000 1.123 82 L CA 0.156 54.926 54.840 -0.117 0.000 0.900 82 L CB -0.126 41.828 42.059 -0.176 0.000 1.146 82 L HN 0.703 nan 8.230 nan 0.000 0.484 83 D N 0.582 120.995 120.400 0.022 0.000 2.218 83 D HA -0.210 4.438 4.640 0.014 0.000 0.204 83 D C 2.076 178.221 176.300 -0.258 0.000 0.976 83 D CA 0.915 54.897 54.000 -0.030 0.000 0.853 83 D CB -0.097 40.744 40.800 0.069 0.000 0.939 83 D HN 0.248 nan 8.370 nan 0.000 0.481 84 R N 0.797 121.107 120.500 -0.317 0.000 2.246 84 R HA 0.022 4.370 4.340 0.014 0.000 0.199 84 R C 0.853 176.722 176.300 -0.718 0.000 0.984 84 R CA 0.597 56.314 56.100 -0.637 0.000 1.015 84 R CB 0.463 30.555 30.300 -0.347 0.000 0.930 84 R HN 0.233 nan 8.270 nan 0.000 0.475 85 V N -2.198 117.436 119.914 -0.467 0.000 3.199 85 V HA 0.329 4.457 4.120 0.014 0.000 0.331 85 V C -0.255 175.509 176.094 -0.550 0.000 1.446 85 V CA -0.021 61.938 62.300 -0.570 0.000 1.120 85 V CB 0.202 31.570 31.823 -0.759 0.000 1.051 85 V HN 0.232 nan 8.190 nan 0.000 0.495 86 T N -2.702 111.729 114.554 -0.204 0.000 2.787 86 T HA 0.487 4.845 4.350 0.014 0.000 0.297 86 T C -0.472 174.231 174.700 0.006 0.000 1.221 86 T CA 0.380 62.422 62.100 -0.098 0.000 1.006 86 T CB 2.042 70.864 68.868 -0.078 0.000 1.328 86 T HN 0.274 nan 8.240 nan 0.000 0.509 87 D N 0.656 121.047 120.400 -0.015 0.000 2.460 87 D HA 0.076 4.725 4.640 0.014 0.000 0.229 87 D C 1.589 177.834 176.300 -0.091 0.000 1.170 87 D CA -0.400 53.579 54.000 -0.034 0.000 0.827 87 D CB 0.029 40.808 40.800 -0.035 0.000 0.973 87 D HN 0.303 nan 8.370 nan 0.000 0.496 88 V N 1.028 120.851 119.914 -0.153 0.000 2.380 88 V HA -0.302 3.826 4.120 0.014 0.000 0.251 88 V C 2.332 178.175 176.094 -0.418 0.000 1.063 88 V CA 2.386 64.535 62.300 -0.252 0.000 1.055 88 V CB -0.554 31.000 31.823 -0.449 0.000 0.657 88 V HN 0.380 nan 8.190 nan 0.000 0.455 89 A N -0.778 121.726 122.820 -0.525 0.000 2.019 89 A HA -0.201 4.127 4.320 0.014 0.000 0.219 89 A C 1.911 179.424 177.584 -0.118 0.000 1.164 89 A CA 1.939 53.712 52.037 -0.440 0.000 0.644 89 A CB -0.479 18.418 19.000 -0.172 0.000 0.805 89 A HN 0.683 nan 8.150 nan 0.000 0.449 90 D N -1.474 118.865 120.400 -0.101 0.000 2.277 90 D HA 0.018 4.667 4.640 0.014 0.000 0.209 90 D C 2.100 178.345 176.300 -0.092 0.000 0.970 90 D CA 0.627 54.589 54.000 -0.065 0.000 0.874 90 D CB -0.147 40.612 40.800 -0.068 0.000 0.982 90 D HN 0.205 nan 8.370 nan 0.000 0.504 91 R N -0.253 120.168 120.500 -0.133 0.000 2.073 91 R HA 0.070 4.418 4.340 0.014 0.000 0.229 91 R C 0.263 176.267 176.300 -0.493 0.000 1.120 91 R CA 0.794 56.709 56.100 -0.309 0.000 0.967 91 R CB -0.068 30.051 30.300 -0.301 0.000 0.862 91 R HN 0.054 nan 8.270 nan 0.000 0.436 92 F N 0.252 120.235 119.950 0.054 0.000 2.593 92 F HA 0.331 4.867 4.527 0.014 0.000 0.336 92 F C -1.627 174.332 175.800 0.265 0.000 1.491 92 F CA -1.898 56.221 58.000 0.198 0.000 1.114 92 F CB 1.811 41.049 39.000 0.397 0.000 1.468 92 F HN -0.015 nan 8.300 nan 0.000 0.579 93 P HA -0.196 nan 4.420 nan 0.000 0.216 93 P C 0.420 177.932 177.300 0.354 0.000 1.150 93 P CA 1.664 64.948 63.100 0.306 0.000 0.843 93 P CB 0.394 32.188 31.700 0.157 0.000 0.787 94 D N -0.990 119.580 120.400 0.283 0.000 2.328 94 D HA 0.021 4.669 4.640 0.014 0.000 0.226 94 D C 1.476 177.891 176.300 0.191 0.000 1.066 94 D CA 0.264 54.381 54.000 0.195 0.000 0.861 94 D CB -0.207 40.676 40.800 0.138 0.000 0.912 94 D HN 0.190 nan 8.370 nan 0.000 0.521 95 R N 0.464 121.164 120.500 0.333 0.000 2.388 95 R HA 0.342 4.690 4.340 0.014 0.000 0.247 95 R C 0.538 176.898 176.300 0.099 0.000 0.931 95 R CA -0.210 56.026 56.100 0.228 0.000 1.082 95 R CB 0.343 30.826 30.300 0.306 0.000 1.135 95 R HN 0.013 nan 8.270 nan 0.000 0.525 96 A N 1.436 124.143 122.820 -0.189 0.000 2.313 96 A HA 0.385 4.713 4.320 0.014 0.000 0.261 96 A C 0.474 177.956 177.584 -0.169 0.000 1.090 96 A CA -0.312 51.412 52.037 -0.522 0.000 0.807 96 A CB 0.714 19.125 19.000 -0.983 0.000 1.055 96 A HN 0.146 nan 8.150 nan 0.000 0.492 97 R N -0.225 120.237 120.500 -0.064 0.000 2.574 97 R HA 0.195 4.544 4.340 0.014 0.000 0.266 97 R C 0.850 177.128 176.300 -0.036 0.000 1.157 97 R CA -0.482 55.613 56.100 -0.007 0.000 1.187 97 R CB 0.360 30.695 30.300 0.058 0.000 1.179 97 R HN 0.769 nan 8.270 nan 0.000 0.600 98 K N 0.898 121.283 120.400 -0.025 0.000 2.211 98 K HA -0.164 4.164 4.320 0.014 0.000 0.204 98 K C 1.150 177.738 176.600 -0.020 0.000 1.047 98 K CA 1.722 57.995 56.287 -0.024 0.000 0.935 98 K CB -0.080 32.409 32.500 -0.018 0.000 0.728 98 K HN 0.574 nan 8.250 nan 0.000 0.452 99 D N -0.691 119.708 120.400 -0.003 0.000 2.349 99 D HA -0.023 4.625 4.640 0.014 0.000 0.224 99 D C 1.184 177.456 176.300 -0.047 0.000 1.029 99 D CA 0.950 54.945 54.000 -0.007 0.000 0.879 99 D CB 0.167 40.985 40.800 0.030 0.000 0.906 99 D HN 0.283 nan 8.370 nan 0.000 0.528 100 G N 0.141 108.895 108.800 -0.077 0.000 2.195 100 G HA2 -0.283 3.685 3.960 0.014 0.000 0.246 100 G HA3 -0.283 3.685 3.960 0.014 0.000 0.246 100 G C 0.349 175.121 174.900 -0.213 0.000 0.984 100 G CA -0.030 44.993 45.100 -0.127 0.000 0.633 100 G HN 0.461 nan 8.290 nan 0.000 0.525 101 R N -0.735 119.638 120.500 -0.211 0.000 2.573 101 R HA 0.596 4.944 4.340 0.014 0.000 0.272 101 R C -0.830 175.275 176.300 -0.325 0.000 1.009 101 R CA -0.622 55.290 56.100 -0.313 0.000 1.059 101 R CB 0.730 30.674 30.300 -0.592 0.000 1.112 101 R HN 0.215 nan 8.270 nan 0.000 0.517 102 Y N 1.231 121.444 120.300 -0.144 0.000 2.369 102 Y HA 0.251 4.808 4.550 0.013 0.000 0.337 102 Y C -0.555 175.330 175.900 -0.024 0.000 0.961 102 Y CA -0.624 57.529 58.100 0.088 0.000 1.186 102 Y CB 0.823 39.344 38.460 0.101 0.000 1.139 102 Y HN 0.404 nan 8.280 nan 0.000 0.494 103 Y N 0.964 121.456 120.300 0.320 0.000 2.313 103 Y HA 0.366 4.924 4.550 0.012 0.000 0.332 103 Y C 1.254 177.356 175.900 0.337 0.000 1.071 103 Y CA -0.387 57.849 58.100 0.227 0.000 1.169 103 Y CB 1.609 40.169 38.460 0.167 0.000 1.192 103 Y HN 0.807 nan 8.280 nan 0.000 0.487 104 A N 3.458 126.457 122.820 0.299 0.000 1.978 104 A HA -0.211 4.117 4.320 0.014 0.000 0.220 104 A C 1.981 179.755 177.584 0.316 0.000 1.170 104 A CA 1.623 53.818 52.037 0.263 0.000 0.636 104 A CB -0.724 18.348 19.000 0.120 0.000 0.810 104 A HN 0.961 nan 8.150 nan 0.000 0.448 105 I N -0.611 120.145 120.570 0.310 0.000 2.916 105 I HA -0.156 4.022 4.170 0.014 0.000 0.267 105 I C 0.614 176.810 176.117 0.131 0.000 1.263 105 I CA 1.112 62.539 61.300 0.212 0.000 1.471 105 I CB -0.065 38.056 38.000 0.201 0.000 1.089 105 I HN 0.202 nan 8.210 nan 0.000 0.468 106 D N -0.125 120.364 120.400 0.148 0.000 2.339 106 D HA 0.111 4.759 4.640 0.014 0.000 0.217 106 D C -0.193 175.870 176.300 -0.394 0.000 1.050 106 D CA 0.506 54.429 54.000 -0.127 0.000 0.856 106 D CB 0.220 40.891 40.800 -0.215 0.000 0.922 106 D HN 0.144 nan 8.370 nan 0.000 0.518 107 F N 0.371 120.307 119.950 -0.023 0.000 2.538 107 F HA 0.264 4.798 4.527 0.011 0.000 0.325 107 F C 1.128 176.895 175.800 -0.055 0.000 1.066 107 F CA -1.174 56.767 58.000 -0.099 0.000 0.946 107 F CB 1.280 40.179 39.000 -0.169 0.000 1.199 107 F HN -0.357 nan 8.300 nan 0.000 0.473 108 T N -0.296 114.322 114.554 0.106 0.000 2.849 108 T HA 0.185 4.544 4.350 0.014 0.000 0.284 108 T C 0.944 175.701 174.700 0.094 0.000 1.004 108 T CA -0.703 61.445 62.100 0.079 0.000 1.021 108 T CB 0.977 69.880 68.868 0.058 0.000 1.013 108 T HN 0.599 nan 8.240 nan 0.000 0.527 109 L N 0.730 121.998 121.223 0.075 0.000 2.042 109 L HA -0.059 4.290 4.340 0.014 0.000 0.210 109 L C 2.003 178.916 176.870 0.072 0.000 1.076 109 L CA 1.987 56.867 54.840 0.067 0.000 0.749 109 L CB -1.206 40.889 42.059 0.060 0.000 0.893 109 L HN 0.726 nan 8.230 nan 0.000 0.432 110 D N -0.226 120.221 120.400 0.078 0.000 2.123 110 D HA -0.207 4.442 4.640 0.014 0.000 0.196 110 D C 2.087 178.458 176.300 0.119 0.000 0.992 110 D CA 1.627 55.680 54.000 0.089 0.000 0.833 110 D CB -0.028 40.826 40.800 0.089 0.000 0.954 110 D HN 0.573 nan 8.370 nan 0.000 0.455 111 E N 0.014 120.292 120.200 0.130 0.000 2.106 111 E HA -0.118 4.241 4.350 0.014 0.000 0.192 111 E C 2.156 178.826 176.600 0.116 0.000 0.984 111 E CA 0.353 56.856 56.400 0.172 0.000 0.806 111 E CB 0.143 29.880 29.700 0.062 0.000 0.750 111 E HN 0.236 nan 8.360 nan 0.000 0.458 112 I N 1.405 122.005 120.570 0.051 0.000 2.252 112 I HA -0.214 3.964 4.170 0.014 0.000 0.245 112 I C 2.001 178.147 176.117 0.049 0.000 1.102 112 I CA 1.398 62.699 61.300 0.002 0.000 1.385 112 I CB -0.714 37.287 38.000 0.002 0.000 1.064 112 I HN 0.042 nan 8.210 nan 0.000 0.414 113 K N 0.767 121.207 120.400 0.066 0.000 2.362 113 K HA -0.076 4.252 4.320 0.014 0.000 0.200 113 K C 1.961 178.613 176.600 0.087 0.000 1.046 113 K CA 1.305 57.633 56.287 0.069 0.000 0.952 113 K CB -0.039 32.499 32.500 0.063 0.000 0.753 113 K HN 0.368 nan 8.250 nan 0.000 0.466 114 S N 0.207 115.977 115.700 0.117 0.000 2.558 114 S HA 0.079 4.557 4.470 0.014 0.000 0.217 114 S C 0.781 175.450 174.600 0.116 0.000 0.975 114 S CA -0.259 58.014 58.200 0.121 0.000 0.912 114 S CB -0.168 63.132 63.200 0.167 0.000 0.776 114 S HN 0.061 nan 8.310 nan 0.000 0.526 115 L N 1.627 122.924 121.223 0.123 0.000 2.436 115 L HA 0.353 4.701 4.340 0.014 0.000 0.265 115 L C 0.324 177.259 176.870 0.110 0.000 1.168 115 L CA -0.371 54.531 54.840 0.103 0.000 0.815 115 L CB 0.546 42.649 42.059 0.074 0.000 1.109 115 L HN 0.081 nan 8.230 nan 0.000 0.462 116 K N 2.207 122.664 120.400 0.095 0.000 2.253 116 K HA 0.288 4.616 4.320 0.014 0.000 0.277 116 K C -0.750 175.951 176.600 0.169 0.000 1.053 116 K CA -0.393 55.973 56.287 0.131 0.000 0.892 116 K CB 1.029 33.581 32.500 0.087 0.000 1.102 116 K HN 0.217 nan 8.250 nan 0.000 0.469 117 F N 1.873 121.891 119.950 0.113 0.000 2.389 117 F HA 0.247 4.783 4.527 0.015 0.000 0.337 117 F C 0.481 176.358 175.800 0.128 0.000 1.112 117 F CA 0.513 58.571 58.000 0.098 0.000 1.192 117 F CB 1.406 40.459 39.000 0.088 0.000 1.185 117 F HN 0.393 nan 8.300 nan 0.000 0.552 118 T N 3.286 117.515 114.554 -0.542 0.000 2.853 118 T HA 0.268 4.627 4.350 0.014 0.000 0.311 118 T C -1.264 173.249 174.700 -0.313 0.000 1.307 118 T CA -0.765 61.212 62.100 -0.205 0.000 1.019 118 T CB 1.173 70.035 68.868 -0.009 0.000 1.264 118 T HN 0.694 nan 8.240 nan 0.000 0.497 119 E N 1.474 121.638 120.200 -0.059 0.000 2.481 119 E HA 0.387 4.745 4.350 0.014 0.000 0.263 119 E C 0.736 177.346 176.600 0.017 0.000 0.992 119 E CA 0.717 57.121 56.400 0.007 0.000 0.938 119 E CB 0.162 29.943 29.700 0.134 0.000 0.933 119 E HN 0.839 nan 8.360 nan 0.000 0.453 120 G N 3.168 111.959 108.800 -0.014 0.000 2.491 120 G HA2 0.403 4.371 3.960 0.014 0.000 0.242 120 G HA3 0.403 4.371 3.960 0.014 0.000 0.242 120 G C -0.770 174.157 174.900 0.045 0.000 1.266 120 G CA 0.003 45.062 45.100 -0.069 0.000 0.844 120 G HN 0.516 nan 8.290 nan 0.000 0.571 121 F N -0.820 119.083 119.950 -0.078 0.000 2.626 121 F HA 0.635 5.169 4.527 0.013 0.000 0.311 121 F C -0.869 174.894 175.800 -0.061 0.000 1.088 121 F CA -1.626 56.334 58.000 -0.067 0.000 0.949 121 F CB 1.621 40.584 39.000 -0.063 0.000 1.322 121 F HN 0.303 nan 8.300 nan 0.000 0.461 122 D N 2.246 122.678 120.400 0.054 0.000 2.299 122 D HA 0.445 5.093 4.640 0.014 0.000 0.243 122 D C -0.446 175.936 176.300 0.136 0.000 0.982 122 D CA -0.189 53.806 54.000 -0.009 0.000 0.924 122 D CB 2.771 43.545 40.800 -0.044 0.000 1.238 122 D HN 0.332 nan 8.370 nan 0.000 0.484 123 I N 0.894 121.515 120.570 0.085 0.000 2.353 123 I HA 0.237 4.415 4.170 0.014 0.000 0.293 123 I C 0.139 176.282 176.117 0.044 0.000 0.992 123 I CA -0.147 61.215 61.300 0.104 0.000 1.268 123 I CB 0.759 38.812 38.000 0.089 0.000 1.387 123 I HN 0.287 nan 8.210 nan 0.000 0.478 124 E N 5.643 125.865 120.200 0.036 0.000 2.409 124 E HA 0.284 4.643 4.350 0.014 0.000 0.259 124 E C -0.902 175.703 176.600 0.008 0.000 0.932 124 E CA -0.396 56.011 56.400 0.013 0.000 0.809 124 E CB 0.672 30.375 29.700 0.005 0.000 1.341 124 E HN 0.479 nan 8.360 nan 0.000 0.405 125 N N 2.377 121.080 118.700 0.006 0.000 2.746 125 N HA -0.186 4.562 4.740 0.014 0.000 0.250 125 N C 0.415 175.928 175.510 0.005 0.000 1.055 125 N CA 1.120 54.172 53.050 0.003 0.000 0.699 125 N CB -1.033 37.454 38.487 -0.001 0.000 0.919 125 N HN 0.991 nan 8.380 nan 0.000 0.548 126 G N -0.206 108.602 108.800 0.013 0.000 2.283 126 G HA2 -0.345 3.623 3.960 0.014 0.000 0.280 126 G HA3 -0.345 3.623 3.960 0.014 0.000 0.280 126 G C -0.060 174.843 174.900 0.005 0.000 1.029 126 G CA 1.214 46.322 45.100 0.013 0.000 0.840 126 G HN 0.736 nan 8.290 nan 0.000 0.505 127 K N -0.219 120.186 120.400 0.009 0.000 2.482 127 K HA 0.457 4.785 4.320 0.014 0.000 0.251 127 K C -0.105 176.500 176.600 0.009 0.000 0.936 127 K CA -0.983 55.300 56.287 -0.007 0.000 0.791 127 K CB 1.124 33.618 32.500 -0.010 0.000 1.213 127 K HN 0.095 nan 8.250 nan 0.000 0.428 128 K N 2.466 122.843 120.400 -0.038 0.000 2.297 128 K HA 0.272 4.600 4.320 0.014 0.000 0.286 128 K C -0.841 175.757 176.600 -0.003 0.000 1.053 128 K CA -0.543 55.723 56.287 -0.034 0.000 0.940 128 K CB 1.481 33.748 32.500 -0.389 0.000 1.019 128 K HN 0.208 nan 8.250 nan 0.000 0.475 129 V N 3.862 123.832 119.914 0.092 0.000 2.407 129 V HA 0.113 4.241 4.120 0.014 0.000 0.291 129 V C -0.086 176.065 176.094 0.095 0.000 1.018 129 V CA -0.906 61.426 62.300 0.054 0.000 0.842 129 V CB 1.378 33.216 31.823 0.025 0.000 0.996 129 V HN 0.743 nan 8.190 nan 0.000 0.426 130 Q N 2.413 122.255 119.800 0.070 0.000 2.263 130 Q HA 0.036 4.384 4.340 0.014 0.000 0.289 130 Q C 1.135 177.147 176.000 0.021 0.000 1.061 130 Q CA 0.472 56.328 55.803 0.088 0.000 0.927 130 Q CB 1.030 29.809 28.738 0.067 0.000 1.154 130 Q HN 0.886 nan 8.270 nan 0.000 0.378 131 T N 3.790 118.334 114.554 -0.017 0.000 2.708 131 T HA -0.159 4.199 4.350 0.014 0.000 0.266 131 T C -0.322 174.167 174.700 -0.353 0.000 1.037 131 T CA 1.442 63.411 62.100 -0.218 0.000 1.146 131 T CB -0.090 68.594 68.868 -0.307 0.000 0.865 131 T HN 0.519 nan 8.240 nan 0.000 0.435 132 Y N 1.485 121.792 120.300 0.011 0.000 2.575 132 Y HA 0.304 4.862 4.550 0.013 0.000 0.326 132 Y C -1.714 174.204 175.900 0.030 0.000 0.979 132 Y CA -2.849 55.264 58.100 0.023 0.000 1.286 132 Y CB 1.407 39.884 38.460 0.028 0.000 1.093 132 Y HN 0.040 nan 8.280 nan 0.000 0.501 133 P HA -0.121 nan 4.420 nan 0.000 0.220 133 P C 1.392 178.749 177.300 0.095 0.000 1.148 133 P CA 1.357 64.508 63.100 0.084 0.000 0.803 133 P CB 0.365 32.091 31.700 0.044 0.000 0.782 134 G N -0.520 108.358 108.800 0.130 0.000 2.744 134 G HA2 -0.065 3.903 3.960 0.014 0.000 0.211 134 G HA3 -0.065 3.903 3.960 0.014 0.000 0.211 134 G C 1.053 176.041 174.900 0.146 0.000 1.143 134 G CA -0.104 45.072 45.100 0.126 0.000 0.788 134 G HN 0.270 nan 8.290 nan 0.000 0.534 135 R N -1.391 119.199 120.500 0.150 0.000 2.524 135 R HA 0.410 4.758 4.340 0.014 0.000 0.236 135 R C -0.408 175.968 176.300 0.127 0.000 1.240 135 R CA -1.067 55.119 56.100 0.143 0.000 1.111 135 R CB 0.386 30.746 30.300 0.100 0.000 1.436 135 R HN 0.118 nan 8.270 nan 0.000 0.573 136 F N 3.717 123.699 119.950 0.053 0.000 2.629 136 F HA 0.007 4.543 4.527 0.015 0.000 0.377 136 F C -1.644 174.185 175.800 0.049 0.000 1.101 136 F CA -1.126 56.905 58.000 0.053 0.000 1.301 136 F CB 0.427 39.427 39.000 -0.001 0.000 1.062 136 F HN 0.223 nan 8.300 nan 0.000 0.583 137 P HA -0.004 nan 4.420 nan 0.000 0.271 137 P C -0.503 176.797 177.300 0.000 0.000 1.233 137 P CA -0.180 62.776 63.100 -0.240 0.000 0.764 137 P CB 0.511 32.026 31.700 -0.308 0.000 0.825 138 M N 1.111 120.743 119.600 0.054 0.000 2.251 138 M HA 0.274 4.762 4.480 0.014 0.000 0.343 138 M C 1.110 177.449 176.300 0.065 0.000 1.245 138 M CA 1.122 56.474 55.300 0.087 0.000 1.061 138 M CB -0.714 31.914 32.600 0.045 0.000 1.723 138 M HN 0.620 nan 8.290 nan 0.000 0.449 139 G N 1.638 110.502 108.800 0.107 0.000 2.245 139 G HA2 -0.214 3.754 3.960 0.014 0.000 0.264 139 G HA3 -0.214 3.754 3.960 0.014 0.000 0.264 139 G C 0.109 175.111 174.900 0.169 0.000 0.985 139 G CA 0.228 45.382 45.100 0.090 0.000 0.625 139 G HN 0.711 nan 8.290 nan 0.000 0.536 140 K N 0.745 121.306 120.400 0.268 0.000 2.126 140 K HA 0.640 4.968 4.320 0.014 0.000 0.257 140 K C 1.048 177.940 176.600 0.487 0.000 1.007 140 K CA 0.429 56.901 56.287 0.309 0.000 0.928 140 K CB 1.231 33.856 32.500 0.209 0.000 1.013 140 K HN 0.778 nan 8.250 nan 0.000 0.473 141 S N 0.319 116.192 115.700 0.288 0.000 3.426 141 S HA -0.298 4.180 4.470 0.014 0.000 0.630 141 S C -0.838 173.758 174.600 -0.007 0.000 2.670 141 S CA 1.316 59.588 58.200 0.121 0.000 3.374 141 S CB -0.756 62.511 63.200 0.110 0.000 0.296 141 S HN 0.857 nan 8.310 nan 0.000 1.445 142 D N 0.110 120.310 120.400 -0.334 0.000 2.736 142 D HA 0.669 5.317 4.640 0.014 0.000 0.243 142 D C -1.339 174.640 176.300 -0.535 0.000 1.304 142 D CA -0.246 53.608 54.000 -0.244 0.000 0.934 142 D CB 0.561 41.267 40.800 -0.156 0.000 1.382 142 D HN 0.341 nan 8.370 nan 0.000 0.571 143 F N 2.243 122.235 119.950 0.070 0.000 2.588 143 F HA 0.668 5.203 4.527 0.012 0.000 0.314 143 F C 0.348 176.214 175.800 0.111 0.000 1.069 143 F CA -0.929 57.112 58.000 0.069 0.000 0.931 143 F CB 1.704 40.779 39.000 0.125 0.000 1.260 143 F HN 0.016 nan 8.300 nan 0.000 0.465 144 R N 0.435 121.067 120.500 0.219 0.000 2.855 144 R HA 0.716 5.064 4.340 0.014 0.000 0.266 144 R C -1.598 174.661 176.300 -0.069 0.000 1.034 144 R CA -1.094 55.078 56.100 0.120 0.000 0.944 144 R CB 1.313 31.658 30.300 0.074 0.000 1.219 144 R HN 0.391 nan 8.270 nan 0.000 0.474 145 V N 2.038 121.908 119.914 -0.073 0.000 2.567 145 V HA 0.306 4.434 4.120 0.014 0.000 0.289 145 V C -0.088 175.901 176.094 -0.175 0.000 1.049 145 V CA -0.364 61.785 62.300 -0.251 0.000 0.969 145 V CB 0.935 32.690 31.823 -0.113 0.000 0.995 145 V HN 0.905 nan 8.190 nan 0.000 0.471 146 H N 0.248 119.239 119.070 -0.133 0.000 2.869 146 H HA 0.808 5.370 4.556 0.011 0.000 0.342 146 H C -0.032 175.260 175.328 -0.061 0.000 1.250 146 H CA -0.593 55.403 56.048 -0.087 0.000 1.217 146 H CB 0.913 30.608 29.762 -0.113 0.000 1.917 146 H HN 0.605 nan 8.280 nan 0.000 0.586 147 T N -2.004 112.647 114.554 0.162 0.000 2.902 147 T HA 0.114 4.472 4.350 0.014 0.000 0.280 147 T C 0.678 175.517 174.700 0.232 0.000 0.992 147 T CA -0.675 61.504 62.100 0.131 0.000 1.015 147 T CB 0.640 69.573 68.868 0.108 0.000 1.044 147 T HN 0.505 nan 8.240 nan 0.000 0.520 148 F N 1.525 121.472 119.950 -0.006 0.000 2.095 148 F HA 0.009 4.544 4.527 0.013 0.000 0.298 148 F C 2.091 177.845 175.800 -0.077 0.000 1.104 148 F CA 1.538 59.518 58.000 -0.033 0.000 1.232 148 F CB -0.964 38.006 39.000 -0.050 0.000 0.987 148 F HN 0.752 nan 8.300 nan 0.000 0.475 149 E N 0.295 120.445 120.200 -0.084 0.000 2.085 149 E HA -0.214 4.144 4.350 0.014 0.000 0.194 149 E C 2.105 178.559 176.600 -0.243 0.000 0.994 149 E CA 1.780 57.991 56.400 -0.314 0.000 0.801 149 E CB -0.345 29.337 29.700 -0.029 0.000 0.743 149 E HN 0.533 nan 8.360 nan 0.000 0.453 150 E N 0.282 120.445 120.200 -0.062 0.000 2.110 150 E HA -0.220 4.138 4.350 0.014 0.000 0.193 150 E C 2.015 178.547 176.600 -0.113 0.000 0.988 150 E CA 1.058 57.426 56.400 -0.054 0.000 0.804 150 E CB 0.011 29.707 29.700 -0.006 0.000 0.745 150 E HN 0.295 nan 8.360 nan 0.000 0.458 151 E N 0.409 120.550 120.200 -0.099 0.000 2.107 151 E HA -0.157 4.201 4.350 0.014 0.000 0.191 151 E C 1.945 178.518 176.600 -0.046 0.000 0.982 151 E CA 0.536 56.874 56.400 -0.103 0.000 0.809 151 E CB 0.186 29.923 29.700 0.061 0.000 0.756 151 E HN 0.106 nan 8.360 nan 0.000 0.459 152 I N 1.818 122.239 120.570 -0.248 0.000 2.226 152 I HA -0.242 3.936 4.170 0.014 0.000 0.245 152 I C 2.057 178.071 176.117 -0.171 0.000 1.100 152 I CA 1.514 62.623 61.300 -0.319 0.000 1.374 152 I CB -1.157 36.371 38.000 -0.788 0.000 1.057 152 I HN 0.240 nan 8.210 nan 0.000 0.413 153 E N -0.043 120.040 120.200 -0.195 0.000 2.153 153 E HA -0.244 4.114 4.350 0.014 0.000 0.194 153 E C 2.136 178.757 176.600 0.036 0.000 0.988 153 E CA 1.002 57.385 56.400 -0.029 0.000 0.811 153 E CB -0.264 29.444 29.700 0.014 0.000 0.746 153 E HN 0.418 nan 8.360 nan 0.000 0.466 154 F N 1.078 120.956 119.950 -0.120 0.000 2.113 154 F HA -0.204 4.329 4.527 0.010 0.000 0.297 154 F C 2.087 177.827 175.800 -0.099 0.000 1.103 154 F CA 1.102 59.029 58.000 -0.122 0.000 1.248 154 F CB -0.176 38.726 39.000 -0.164 0.000 0.999 154 F HN -0.218 nan 8.300 nan 0.000 0.475 155 V N 0.564 120.552 119.914 0.123 0.000 2.307 155 V HA -0.295 3.833 4.120 0.014 0.000 0.245 155 V C 2.281 178.394 176.094 0.032 0.000 1.045 155 V CA 2.230 64.582 62.300 0.085 0.000 1.024 155 V CB -0.812 31.140 31.823 0.215 0.000 0.651 155 V HN 0.402 nan 8.190 nan 0.000 0.449 156 Q N -0.012 119.820 119.800 0.052 0.000 2.167 156 Q HA -0.100 4.248 4.340 0.014 0.000 0.202 156 Q C 2.369 178.378 176.000 0.016 0.000 0.970 156 Q CA 1.499 57.339 55.803 0.062 0.000 0.855 156 Q CB -0.459 28.332 28.738 0.090 0.000 0.911 156 Q HN 0.720 nan 8.270 nan 0.000 0.438 157 G N 0.924 109.694 108.800 -0.049 0.000 2.408 157 G HA2 -0.198 3.770 3.960 0.014 0.000 0.217 157 G HA3 -0.198 3.770 3.960 0.014 0.000 0.217 157 G C 1.400 176.225 174.900 -0.126 0.000 1.150 157 G CA 0.305 45.364 45.100 -0.068 0.000 0.776 157 G HN 0.163 nan 8.290 nan 0.000 0.542 158 L N 0.317 121.343 121.223 -0.327 0.000 2.093 158 L HA -0.035 4.313 4.340 0.014 0.000 0.208 158 L C 2.674 179.440 176.870 -0.173 0.000 1.085 158 L CA 0.553 55.111 54.840 -0.470 0.000 0.755 158 L CB -0.292 41.088 42.059 -1.131 0.000 0.904 158 L HN 0.119 nan 8.230 nan 0.000 0.435 159 N N -0.661 118.039 118.700 -0.000 0.000 2.149 159 N HA -0.249 4.500 4.740 0.014 0.000 0.188 159 N C 1.749 177.287 175.510 0.046 0.000 1.019 159 N CA 1.443 54.561 53.050 0.112 0.000 0.857 159 N CB -0.378 38.178 38.487 0.115 0.000 0.997 159 N HN 0.451 nan 8.380 nan 0.000 0.426 160 H N 0.449 119.499 119.070 -0.033 0.000 2.299 160 H HA 0.002 4.567 4.556 0.016 0.000 0.302 160 H C 2.079 177.380 175.328 -0.045 0.000 1.078 160 H CA 2.408 58.434 56.048 -0.037 0.000 1.323 160 H CB -0.320 29.415 29.762 -0.045 0.000 1.381 160 H HN 0.209 nan 8.280 nan 0.000 0.498 161 S N -1.076 114.476 115.700 -0.247 0.000 2.428 161 S HA -0.134 4.344 4.470 0.014 0.000 0.230 161 S C 2.101 176.583 174.600 -0.197 0.000 1.014 161 S CA 1.284 59.319 58.200 -0.275 0.000 0.957 161 S CB -0.721 62.399 63.200 -0.133 0.000 0.784 161 S HN 0.703 nan 8.310 nan 0.000 0.499 162 T N -3.485 110.996 114.554 -0.122 0.000 3.037 162 T HA 0.502 4.861 4.350 0.014 0.000 0.251 162 T C 1.697 176.378 174.700 -0.031 0.000 1.079 162 T CA 0.801 62.876 62.100 -0.041 0.000 1.067 162 T CB -0.172 68.744 68.868 0.081 0.000 0.948 162 T HN 1.198 nan 8.240 nan 0.000 0.496 163 G N 1.501 110.271 108.800 -0.051 0.000 2.176 163 G HA2 -0.245 3.723 3.960 0.014 0.000 0.253 163 G HA3 -0.245 3.723 3.960 0.014 0.000 0.253 163 G C 0.068 174.967 174.900 -0.003 0.000 0.979 163 G CA 0.335 45.410 45.100 -0.041 0.000 0.641 163 G HN 0.690 nan 8.290 nan 0.000 0.530 164 K N -0.333 120.090 120.400 0.039 0.000 2.117 164 K HA 0.515 4.844 4.320 0.014 0.000 0.240 164 K C -0.017 176.594 176.600 0.018 0.000 1.031 164 K CA -0.523 55.771 56.287 0.012 0.000 0.909 164 K CB 0.409 32.897 32.500 -0.020 0.000 1.097 164 K HN 0.071 nan 8.250 nan 0.000 0.492 165 N N 1.676 120.353 118.700 -0.039 0.000 2.790 165 N HA 0.175 4.923 4.740 0.014 0.000 0.256 165 N C -1.467 173.981 175.510 -0.105 0.000 1.409 165 N CA -0.313 52.718 53.050 -0.031 0.000 0.799 165 N CB 0.214 38.682 38.487 -0.031 0.000 1.170 165 N HN 0.376 nan 8.380 nan 0.000 0.507 166 I N 0.938 121.446 120.570 -0.104 0.000 2.428 166 I HA 0.419 4.597 4.170 0.014 0.000 0.289 166 I C 1.518 177.536 176.117 -0.164 0.000 1.019 166 I CA -0.581 60.587 61.300 -0.220 0.000 1.351 166 I CB 0.705 38.494 38.000 -0.352 0.000 1.412 166 I HN 0.301 nan 8.210 nan 0.000 0.513 167 G N 6.156 114.687 108.800 -0.448 0.000 2.522 167 G HA2 0.642 4.610 3.960 0.014 0.000 0.304 167 G HA3 0.642 4.610 3.960 0.014 0.000 0.304 167 G C -0.330 174.576 174.900 0.010 0.000 1.210 167 G CA -0.377 44.486 45.100 -0.395 0.000 0.960 167 G HN 0.535 nan 8.290 nan 0.000 0.497 168 I N -2.590 118.096 120.570 0.194 0.000 2.693 168 I HA 0.604 4.782 4.170 0.014 0.000 0.303 168 I C -1.761 174.615 176.117 0.432 0.000 1.025 168 I CA -1.946 59.511 61.300 0.262 0.000 1.086 168 I CB 1.707 39.734 38.000 0.045 0.000 1.268 168 I HN 0.600 nan 8.210 nan 0.000 0.440 169 Y N 4.964 125.440 120.300 0.293 0.000 2.513 169 Y HA 0.409 4.967 4.550 0.013 0.000 0.341 169 Y C -2.634 173.387 175.900 0.201 0.000 1.075 169 Y CA -1.851 56.413 58.100 0.273 0.000 1.190 169 Y CB 1.406 40.018 38.460 0.253 0.000 1.111 169 Y HN 0.458 nan 8.280 nan 0.000 0.644 170 P HA 0.072 nan 4.420 nan 0.000 0.280 170 P C -0.796 176.553 177.300 0.081 0.000 1.244 170 P CA 0.086 63.238 63.100 0.086 0.000 0.784 170 P CB 1.773 33.417 31.700 -0.092 0.000 0.913 171 E N 3.071 123.280 120.200 0.016 0.000 2.171 171 E HA 0.374 4.732 4.350 0.014 0.000 0.271 171 E C -0.623 175.926 176.600 -0.085 0.000 0.916 171 E CA -0.929 55.481 56.400 0.016 0.000 0.774 171 E CB 0.957 30.681 29.700 0.039 0.000 1.128 171 E HN 0.390 nan 8.360 nan 0.000 0.403 172 I N 5.161 125.694 120.570 -0.062 0.000 2.322 172 I HA 0.127 4.305 4.170 0.014 0.000 0.292 172 I C 0.056 176.136 176.117 -0.061 0.000 1.060 172 I CA -0.496 60.736 61.300 -0.114 0.000 1.309 172 I CB 0.459 38.407 38.000 -0.087 0.000 1.415 172 I HN 0.207 nan 8.210 nan 0.000 0.492 173 K N 5.538 125.875 120.400 -0.105 0.000 2.249 173 K HA 0.376 4.704 4.320 0.014 0.000 0.280 173 K C 0.472 177.016 176.600 -0.094 0.000 1.033 173 K CA -0.302 55.950 56.287 -0.058 0.000 0.946 173 K CB 1.235 33.675 32.500 -0.101 0.000 1.005 173 K HN 0.753 nan 8.250 nan 0.000 0.469 174 A N 4.414 127.166 122.820 -0.113 0.000 2.261 174 A HA -0.130 4.198 4.320 0.014 0.000 0.282 174 A C -1.070 176.206 177.584 -0.513 0.000 1.403 174 A CA 0.325 52.041 52.037 -0.535 0.000 0.753 174 A CB -1.262 17.116 19.000 -1.035 0.000 1.125 174 A HN 0.574 nan 8.150 nan 0.000 0.358 175 P HA -0.178 nan 4.420 nan 0.000 0.220 175 P C 1.786 179.038 177.300 -0.080 0.000 1.148 175 P CA 1.622 64.656 63.100 -0.110 0.000 0.803 175 P CB -0.393 31.316 31.700 0.016 0.000 0.782 176 W N -0.435 120.960 121.300 0.158 0.000 2.358 176 W HA -0.147 4.524 4.660 0.017 0.000 0.303 176 W C 1.915 178.294 176.519 -0.234 0.000 1.208 176 W CA 0.147 57.526 57.345 0.057 0.000 1.274 176 W CB -2.121 27.363 29.460 0.041 0.000 1.138 176 W HN -0.143 nan 8.180 nan 0.000 0.515 177 F N 2.364 121.573 119.950 -1.235 0.000 2.146 177 F HA -0.144 4.390 4.527 0.012 0.000 0.298 177 F C 2.579 178.005 175.800 -0.623 0.000 1.096 177 F CA 2.352 59.721 58.000 -1.052 0.000 1.275 177 F CB -0.898 37.177 39.000 -1.541 0.000 1.008 177 F HN -0.221 nan 8.300 nan 0.000 0.480 178 H N -1.260 117.527 119.070 -0.471 0.000 2.352 178 H HA -0.155 4.409 4.556 0.014 0.000 0.299 178 H C 2.268 177.396 175.328 -0.333 0.000 1.097 178 H CA 2.145 57.957 56.048 -0.393 0.000 1.311 178 H CB -0.408 29.163 29.762 -0.318 0.000 1.377 178 H HN 0.297 nan 8.280 nan 0.000 0.504 179 H N 0.658 119.689 119.070 -0.066 0.000 2.321 179 H HA -0.097 4.467 4.556 0.014 0.000 0.300 179 H C 2.046 177.341 175.328 -0.056 0.000 1.087 179 H CA 1.473 57.535 56.048 0.025 0.000 1.319 179 H CB -0.149 29.747 29.762 0.223 0.000 1.379 179 H HN 0.550 nan 8.280 nan 0.000 0.501 180 Q N 0.363 120.097 119.800 -0.110 0.000 2.234 180 Q HA -0.114 4.234 4.340 0.014 0.000 0.206 180 Q C 1.385 177.226 176.000 -0.264 0.000 0.980 180 Q CA 0.911 56.595 55.803 -0.198 0.000 0.869 180 Q CB 0.162 28.633 28.738 -0.445 0.000 0.912 180 Q HN 0.441 nan 8.270 nan 0.000 0.436 181 E N -0.635 119.311 120.200 -0.424 0.000 2.465 181 E HA 0.066 4.425 4.350 0.014 0.000 0.191 181 E C 0.735 177.221 176.600 -0.189 0.000 1.053 181 E CA 0.532 56.696 56.400 -0.394 0.000 0.869 181 E CB 0.724 30.042 29.700 -0.636 0.000 0.977 181 E HN 0.484 nan 8.360 nan 0.000 0.483 182 G N 1.978 110.723 108.800 -0.092 0.000 2.147 182 G HA2 -0.289 3.679 3.960 0.014 0.000 0.244 182 G HA3 -0.289 3.679 3.960 0.014 0.000 0.244 182 G C 0.057 174.960 174.900 0.004 0.000 1.005 182 G CA 0.351 45.443 45.100 -0.014 0.000 0.713 182 G HN 0.198 nan 8.290 nan 0.000 0.515 183 K N -0.139 120.256 120.400 -0.009 0.000 2.318 183 K HA 0.469 4.797 4.320 0.014 0.000 0.249 183 K C -1.455 175.121 176.600 -0.040 0.000 0.942 183 K CA -0.990 55.299 56.287 0.004 0.000 0.808 183 K CB 1.827 34.349 32.500 0.037 0.000 1.189 183 K HN 0.010 nan 8.250 nan 0.000 0.428 184 D N 3.543 123.923 120.400 -0.034 0.000 2.505 184 D HA 0.130 4.778 4.640 0.014 0.000 0.242 184 D C 0.492 176.719 176.300 -0.121 0.000 1.136 184 D CA -0.250 53.706 54.000 -0.072 0.000 0.954 184 D CB 0.446 41.276 40.800 0.050 0.000 1.002 184 D HN 0.574 nan 8.370 nan 0.000 0.512 185 I N 2.174 122.592 120.570 -0.253 0.000 2.394 185 I HA -0.172 4.006 4.170 0.014 0.000 0.251 185 I C 1.829 177.837 176.117 -0.182 0.000 1.136 185 I CA 0.946 62.069 61.300 -0.296 0.000 1.425 185 I CB 0.369 37.974 38.000 -0.658 0.000 1.079 185 I HN 0.330 nan 8.210 nan 0.000 0.425 186 A N 0.785 123.529 122.820 -0.126 0.000 1.898 186 A HA -0.118 4.210 4.320 0.014 0.000 0.216 186 A C 2.489 180.073 177.584 0.000 0.000 1.181 186 A CA 1.583 53.596 52.037 -0.040 0.000 0.620 186 A CB -0.994 18.018 19.000 0.020 0.000 0.819 186 A HN 0.537 nan 8.150 nan 0.000 0.442 187 A N -0.003 122.825 122.820 0.013 0.000 1.877 187 A HA -0.180 4.148 4.320 0.014 0.000 0.216 187 A C 2.083 179.691 177.584 0.039 0.000 1.186 187 A CA 2.431 54.490 52.037 0.037 0.000 0.620 187 A CB -0.447 18.580 19.000 0.045 0.000 0.822 187 A HN 0.461 nan 8.150 nan 0.000 0.443 188 K N -0.380 120.030 120.400 0.017 0.000 2.057 188 K HA -0.095 4.233 4.320 0.014 0.000 0.207 188 K C 1.952 178.599 176.600 0.078 0.000 1.049 188 K CA 2.331 58.641 56.287 0.038 0.000 0.931 188 K CB -0.924 31.579 32.500 0.006 0.000 0.714 188 K HN 0.403 nan 8.250 nan 0.000 0.440 189 T N 1.223 115.801 114.554 0.040 0.000 2.746 189 T HA -0.084 4.275 4.350 0.014 0.000 0.267 189 T C 1.694 176.498 174.700 0.173 0.000 1.039 189 T CA 1.567 63.720 62.100 0.089 0.000 1.142 189 T CB -0.204 68.637 68.868 -0.046 0.000 0.866 189 T HN 0.130 nan 8.240 nan 0.000 0.444 190 L N 0.543 121.835 121.223 0.114 0.000 2.093 190 L HA -0.079 4.269 4.340 0.014 0.000 0.208 190 L C 2.689 179.643 176.870 0.139 0.000 1.085 190 L CA 1.298 56.213 54.840 0.126 0.000 0.755 190 L CB -0.546 41.567 42.059 0.090 0.000 0.904 190 L HN 0.327 nan 8.230 nan 0.000 0.435 191 E N -0.326 119.948 120.200 0.123 0.000 2.058 191 E HA -0.208 4.151 4.350 0.014 0.000 0.194 191 E C 2.265 178.956 176.600 0.152 0.000 0.997 191 E CA 1.487 57.955 56.400 0.114 0.000 0.801 191 E CB -0.115 29.640 29.700 0.092 0.000 0.746 191 E HN 0.247 nan 8.360 nan 0.000 0.450 192 V N 1.392 121.431 119.914 0.209 0.000 2.307 192 V HA -0.248 3.880 4.120 0.014 0.000 0.245 192 V C 2.335 178.603 176.094 0.289 0.000 1.045 192 V CA 1.389 63.844 62.300 0.259 0.000 1.024 192 V CB -0.454 31.544 31.823 0.292 0.000 0.651 192 V HN 0.265 nan 8.190 nan 0.000 0.449 193 L N -0.063 121.333 121.223 0.289 0.000 2.013 193 L HA -0.281 4.067 4.340 0.014 0.000 0.212 193 L C 2.631 179.697 176.870 0.326 0.000 1.073 193 L CA 2.294 57.324 54.840 0.318 0.000 0.753 193 L CB -0.612 41.613 42.059 0.277 0.000 0.890 193 L HN 0.333 nan 8.230 nan 0.000 0.432 194 K N 0.656 121.182 120.400 0.209 0.000 2.057 194 K HA -0.266 4.062 4.320 0.014 0.000 0.207 194 K C 2.237 178.883 176.600 0.077 0.000 1.049 194 K CA 1.721 58.084 56.287 0.128 0.000 0.931 194 K CB -0.067 32.485 32.500 0.088 0.000 0.714 194 K HN 0.096 nan 8.250 nan 0.000 0.440 195 K N -0.403 120.039 120.400 0.069 0.000 2.152 195 K HA -0.186 4.142 4.320 0.014 0.000 0.206 195 K C 0.939 177.400 176.600 -0.232 0.000 1.048 195 K CA 1.542 57.776 56.287 -0.088 0.000 0.933 195 K CB -0.080 32.356 32.500 -0.107 0.000 0.721 195 K HN 0.247 nan 8.250 nan 0.000 0.447 196 Y N -0.304 120.014 120.300 0.030 0.000 2.532 196 Y HA 0.209 4.766 4.550 0.012 0.000 0.283 196 Y C 1.116 176.918 175.900 -0.164 0.000 1.181 196 Y CA 0.392 58.493 58.100 0.001 0.000 1.256 196 Y CB 0.949 39.470 38.460 0.102 0.000 1.112 196 Y HN 0.351 nan 8.280 nan 0.000 0.521 197 G N -0.758 108.004 108.800 -0.065 0.000 2.141 197 G HA2 -0.321 3.647 3.960 0.014 0.000 0.242 197 G HA3 -0.321 3.647 3.960 0.014 0.000 0.242 197 G C -0.474 174.244 174.900 -0.303 0.000 0.982 197 G CA -0.422 44.556 45.100 -0.203 0.000 0.662 197 G HN 0.353 nan 8.290 nan 0.000 0.527 198 Y N 1.188 121.525 120.300 0.062 0.000 2.504 198 Y HA 0.510 5.065 4.550 0.009 0.000 0.339 198 Y C 1.450 177.378 175.900 0.046 0.000 0.974 198 Y CA 0.189 58.321 58.100 0.053 0.000 1.232 198 Y CB 1.549 40.053 38.460 0.074 0.000 1.108 198 Y HN 0.301 nan 8.280 nan 0.000 0.509 199 T N -1.760 112.867 114.554 0.121 0.000 3.080 199 T HA 0.433 4.791 4.350 0.014 0.000 0.280 199 T C 0.527 175.264 174.700 0.061 0.000 0.926 199 T CA 0.174 62.326 62.100 0.087 0.000 0.883 199 T CB 0.085 68.982 68.868 0.049 0.000 1.194 199 T HN 0.635 nan 8.240 nan 0.000 0.541 200 G N 0.368 109.200 108.800 0.053 0.000 2.730 200 G HA2 0.527 4.495 3.960 0.014 0.000 0.289 200 G HA3 0.527 4.495 3.960 0.014 0.000 0.289 200 G C 0.014 174.925 174.900 0.019 0.000 1.341 200 G CA -0.858 44.261 45.100 0.031 0.000 0.932 200 G HN 0.058 nan 8.290 nan 0.000 0.481 201 K N -0.607 119.794 120.400 0.003 0.000 2.362 201 K HA -0.025 4.303 4.320 0.014 0.000 0.200 201 K C 0.910 177.494 176.600 -0.026 0.000 1.046 201 K CA 0.805 57.077 56.287 -0.024 0.000 0.952 201 K CB 0.236 32.728 32.500 -0.013 0.000 0.753 201 K HN 0.307 nan 8.250 nan 0.000 0.466 202 D N 0.865 121.263 120.400 -0.002 0.000 2.347 202 D HA -0.024 4.625 4.640 0.014 0.000 0.213 202 D C 0.093 176.402 176.300 0.015 0.000 0.985 202 D CA 0.652 54.654 54.000 0.005 0.000 0.879 202 D CB 0.083 40.887 40.800 0.006 0.000 0.919 202 D HN 0.107 nan 8.370 nan 0.000 0.526 203 D N 1.008 121.426 120.400 0.029 0.000 2.339 203 D HA 0.037 4.685 4.640 0.014 0.000 0.245 203 D C 0.727 177.101 176.300 0.124 0.000 1.115 203 D CA 0.042 54.088 54.000 0.077 0.000 0.917 203 D CB 0.978 41.850 40.800 0.120 0.000 1.192 203 D HN -0.193 nan 8.370 nan 0.000 0.428 204 K N 1.204 121.721 120.400 0.195 0.000 2.278 204 K HA 0.227 4.556 4.320 0.014 0.000 0.237 204 K C -0.464 176.310 176.600 0.291 0.000 1.229 204 K CA -0.153 56.251 56.287 0.196 0.000 1.155 204 K CB 0.023 32.560 32.500 0.061 0.000 1.590 204 K HN 0.135 nan 8.250 nan 0.000 0.290 205 V N 1.784 121.800 119.914 0.169 0.000 2.969 205 V HA 0.425 4.553 4.120 0.014 0.000 0.304 205 V C -2.102 173.825 176.094 -0.278 0.000 1.192 205 V CA -0.911 61.416 62.300 0.044 0.000 0.962 205 V CB 1.881 33.666 31.823 -0.063 0.000 1.045 205 V HN 0.438 nan 8.190 nan 0.000 0.428 206 Y N 5.479 125.598 120.300 -0.300 0.000 2.350 206 Y HA 0.710 5.269 4.550 0.014 0.000 0.338 206 Y C -0.352 175.306 175.900 -0.404 0.000 0.961 206 Y CA -0.663 57.112 58.100 -0.542 0.000 1.100 206 Y CB 2.137 39.795 38.460 -1.336 0.000 1.179 206 Y HN 0.630 nan 8.280 nan 0.000 0.454 207 L N 5.804 127.003 121.223 -0.040 0.000 2.276 207 L HA 0.476 4.824 4.340 0.014 0.000 0.286 207 L C -0.600 176.320 176.870 0.083 0.000 1.024 207 L CA -0.448 54.410 54.840 0.029 0.000 0.826 207 L CB 0.778 42.862 42.059 0.042 0.000 1.211 207 L HN 0.723 nan 8.230 nan 0.000 0.422 208 Q N 4.147 124.032 119.800 0.143 0.000 2.257 208 Q HA 0.762 5.110 4.340 0.014 0.000 0.262 208 Q C -1.080 174.968 176.000 0.079 0.000 0.997 208 Q CA -0.848 55.053 55.803 0.165 0.000 0.873 208 Q CB 2.268 31.207 28.738 0.337 0.000 1.312 208 Q HN 0.646 nan 8.270 nan 0.000 0.450 209 C N 1.453 120.775 119.300 0.036 0.000 3.247 209 C HA 0.378 4.846 4.460 0.014 0.000 0.375 209 C C -0.186 174.836 174.990 0.053 0.000 1.102 209 C CA -0.566 58.486 59.018 0.057 0.000 1.227 209 C CB 0.691 28.496 27.740 0.109 0.000 1.586 209 C HN 1.025 nan 8.230 nan 0.000 0.544 210 F N 1.183 121.225 119.950 0.154 0.000 2.456 210 F HA 0.129 4.664 4.527 0.013 0.000 0.298 210 F C 1.552 177.485 175.800 0.222 0.000 1.104 210 F CA 1.138 59.260 58.000 0.203 0.000 1.435 210 F CB 0.031 39.169 39.000 0.229 0.000 1.078 210 F HN 0.588 nan 8.300 nan 0.000 0.546 211 D N 0.345 120.952 120.400 0.346 0.000 2.374 211 D HA 0.215 4.863 4.640 0.014 0.000 0.240 211 D C 1.167 177.508 176.300 0.069 0.000 1.229 211 D CA 0.283 54.396 54.000 0.189 0.000 0.895 211 D CB 1.265 42.234 40.800 0.282 0.000 1.046 211 D HN 0.179 nan 8.370 nan 0.000 0.498 212 A N 4.350 127.122 122.820 -0.080 0.000 1.902 212 A HA -0.190 4.139 4.320 0.014 0.000 0.217 212 A C 1.776 179.252 177.584 -0.179 0.000 1.181 212 A CA 1.198 53.185 52.037 -0.082 0.000 0.623 212 A CB -0.069 18.909 19.000 -0.037 0.000 0.818 212 A HN 0.555 nan 8.150 nan 0.000 0.443 213 D N -0.826 119.504 120.400 -0.118 0.000 2.144 213 D HA -0.135 4.513 4.640 0.014 0.000 0.199 213 D C 1.889 178.177 176.300 -0.020 0.000 0.984 213 D CA 1.612 55.569 54.000 -0.072 0.000 0.834 213 D CB -0.169 40.630 40.800 -0.001 0.000 0.955 213 D HN 0.541 nan 8.370 nan 0.000 0.465 214 E N 0.605 120.842 120.200 0.061 0.000 2.150 214 E HA -0.039 4.319 4.350 0.014 0.000 0.193 214 E C 2.262 178.899 176.600 0.062 0.000 0.985 214 E CA 0.349 56.816 56.400 0.111 0.000 0.814 214 E CB -0.211 29.593 29.700 0.175 0.000 0.752 214 E HN 0.233 nan 8.360 nan 0.000 0.466 215 L N 0.096 121.340 121.223 0.034 0.000 2.093 215 L HA -0.143 4.205 4.340 0.014 0.000 0.208 215 L C 2.290 179.163 176.870 0.005 0.000 1.085 215 L CA 1.212 56.094 54.840 0.070 0.000 0.755 215 L CB -0.258 41.912 42.059 0.185 0.000 0.904 215 L HN 0.085 nan 8.230 nan 0.000 0.435 216 K N -0.298 119.992 120.400 -0.184 0.000 2.097 216 K HA -0.196 4.132 4.320 0.014 0.000 0.205 216 K C 2.213 178.792 176.600 -0.037 0.000 1.050 216 K CA 1.051 57.231 56.287 -0.179 0.000 0.938 216 K CB -0.122 32.200 32.500 -0.297 0.000 0.718 216 K HN 0.187 nan 8.250 nan 0.000 0.442 217 R N 1.311 121.802 120.500 -0.014 0.000 2.075 217 R HA -0.086 4.262 4.340 0.014 0.000 0.232 217 R C 2.158 178.485 176.300 0.047 0.000 1.126 217 R CA 1.183 57.297 56.100 0.023 0.000 0.963 217 R CB -0.206 30.124 30.300 0.050 0.000 0.858 217 R HN 0.096 nan 8.270 nan 0.000 0.435 218 I N 1.067 121.673 120.570 0.060 0.000 2.179 218 I HA -0.304 3.874 4.170 0.014 0.000 0.242 218 I C 2.669 178.829 176.117 0.071 0.000 1.088 218 I CA 1.552 62.894 61.300 0.070 0.000 1.357 218 I CB -0.281 37.767 38.000 0.080 0.000 1.051 218 I HN 0.252 nan 8.210 nan 0.000 0.409 219 K N 1.092 121.541 120.400 0.083 0.000 2.057 219 K HA -0.161 4.168 4.320 0.014 0.000 0.206 219 K C 1.602 178.244 176.600 0.069 0.000 1.050 219 K CA 1.984 58.325 56.287 0.091 0.000 0.935 219 K CB -0.078 32.505 32.500 0.138 0.000 0.715 219 K HN 0.408 nan 8.250 nan 0.000 0.439 220 N N -0.739 117.995 118.700 0.055 0.000 2.405 220 N HA -0.020 4.728 4.740 0.014 0.000 0.175 220 N C 0.940 176.470 175.510 0.034 0.000 1.051 220 N CA 0.405 53.480 53.050 0.042 0.000 0.899 220 N CB 0.505 39.010 38.487 0.031 0.000 1.000 220 N HN 0.255 nan 8.380 nan 0.000 0.451 221 E N 0.144 120.366 120.200 0.035 0.000 2.476 221 E HA 0.167 4.526 4.350 0.014 0.000 0.193 221 E C 1.589 178.212 176.600 0.039 0.000 0.966 221 E CA -0.041 56.378 56.400 0.033 0.000 1.114 221 E CB 0.230 29.948 29.700 0.029 0.000 1.151 221 E HN 0.062 nan 8.360 nan 0.000 0.487 222 L N 1.468 122.719 121.223 0.047 0.000 2.044 222 L HA -0.085 4.264 4.340 0.014 0.000 0.205 222 L C 2.382 179.282 176.870 0.050 0.000 1.075 222 L CA 1.251 56.121 54.840 0.051 0.000 0.747 222 L CB -0.438 41.656 42.059 0.059 0.000 0.903 222 L HN 0.129 nan 8.230 nan 0.000 0.435 223 E N 0.133 120.365 120.200 0.054 0.000 2.058 223 E HA -0.207 4.151 4.350 0.014 0.000 0.194 223 E C -0.382 176.245 176.600 0.044 0.000 0.997 223 E CA 1.421 57.853 56.400 0.053 0.000 0.801 223 E CB -0.897 28.837 29.700 0.058 0.000 0.746 223 E HN 0.413 nan 8.360 nan 0.000 0.450 224 P HA -0.219 nan 4.420 nan 0.000 0.215 224 P C 1.061 178.379 177.300 0.031 0.000 1.157 224 P CA 1.914 65.035 63.100 0.034 0.000 0.868 224 P CB -0.028 31.691 31.700 0.032 0.000 0.788 225 K N -0.833 119.586 120.400 0.032 0.000 2.211 225 K HA -0.036 4.292 4.320 0.014 0.000 0.203 225 K C 1.696 178.314 176.600 0.030 0.000 1.050 225 K CA 1.617 57.921 56.287 0.029 0.000 0.945 225 K CB -0.827 31.690 32.500 0.029 0.000 0.732 225 K HN 0.116 nan 8.250 nan 0.000 0.451 226 M N 0.425 120.046 119.600 0.036 0.000 2.495 226 M HA 0.203 4.692 4.480 0.014 0.000 0.237 226 M C 0.451 176.772 176.300 0.035 0.000 1.131 226 M CA 0.547 55.869 55.300 0.037 0.000 1.032 226 M CB 0.564 33.192 32.600 0.047 0.000 1.513 226 M HN 0.504 nan 8.290 nan 0.000 0.488 227 G N 2.236 111.056 108.800 0.032 0.000 2.272 227 G HA2 -0.245 3.723 3.960 0.014 0.000 0.280 227 G HA3 -0.245 3.723 3.960 0.014 0.000 0.280 227 G C -0.259 174.661 174.900 0.034 0.000 1.067 227 G CA 0.142 45.259 45.100 0.028 0.000 0.902 227 G HN 0.425 nan 8.290 nan 0.000 0.500 228 M N -0.894 118.730 119.600 0.041 0.000 2.644 228 M HA 0.679 5.168 4.480 0.014 0.000 0.304 228 M C -0.085 176.243 176.300 0.047 0.000 1.215 228 M CA -0.703 54.626 55.300 0.049 0.000 0.871 228 M CB 2.587 35.225 32.600 0.063 0.000 1.740 228 M HN 0.159 nan 8.290 nan 0.000 0.464 229 E N 2.584 122.811 120.200 0.046 0.000 2.759 229 E HA 0.396 4.754 4.350 0.014 0.000 0.318 229 E C -1.971 174.652 176.600 0.037 0.000 1.093 229 E CA -0.101 56.324 56.400 0.042 0.000 0.762 229 E CB 1.039 30.760 29.700 0.034 0.000 1.543 229 E HN 0.608 nan 8.360 nan 0.000 0.381 230 L N 1.912 123.160 121.223 0.042 0.000 2.387 230 L HA 0.485 4.833 4.340 0.014 0.000 0.266 230 L C 0.323 177.197 176.870 0.007 0.000 1.059 230 L CA -1.096 53.758 54.840 0.023 0.000 0.801 230 L CB 1.059 43.141 42.059 0.038 0.000 1.223 230 L HN 0.393 nan 8.230 nan 0.000 0.456 231 N N 1.305 119.975 118.700 -0.049 0.000 2.431 231 N HA 0.297 5.046 4.740 0.014 0.000 0.265 231 N C -1.142 174.392 175.510 0.040 0.000 1.184 231 N CA -0.099 52.932 53.050 -0.032 0.000 0.943 231 N CB 0.392 38.766 38.487 -0.189 0.000 1.080 231 N HN 0.284 nan 8.380 nan 0.000 0.477 232 L N 2.601 123.869 121.223 0.075 0.000 2.309 232 L HA 0.564 4.912 4.340 0.014 0.000 0.282 232 L C -0.522 176.408 176.870 0.100 0.000 1.036 232 L CA -1.052 53.846 54.840 0.098 0.000 0.806 232 L CB 1.444 43.576 42.059 0.122 0.000 1.220 232 L HN 0.182 nan 8.230 nan 0.000 0.429 233 V N 2.246 122.229 119.914 0.114 0.000 2.444 233 V HA 0.221 4.349 4.120 0.014 0.000 0.294 233 V C -0.185 175.968 176.094 0.097 0.000 1.022 233 V CA -0.660 61.699 62.300 0.098 0.000 0.850 233 V CB 1.700 33.619 31.823 0.161 0.000 0.992 233 V HN 0.724 nan 8.190 nan 0.000 0.426 234 Q N 4.748 124.590 119.800 0.069 0.000 2.323 234 Q HA 0.428 4.776 4.340 0.014 0.000 0.257 234 Q C -0.925 175.083 176.000 0.013 0.000 1.022 234 Q CA 0.232 56.092 55.803 0.094 0.000 0.919 234 Q CB 0.693 29.496 28.738 0.109 0.000 1.220 234 Q HN 0.702 nan 8.270 nan 0.000 0.427 235 L N 5.205 126.370 121.223 -0.096 0.000 2.371 235 L HA 0.401 4.749 4.340 0.014 0.000 0.272 235 L C -0.047 176.753 176.870 -0.118 0.000 1.124 235 L CA -0.413 54.222 54.840 -0.341 0.000 0.816 235 L CB 0.695 42.008 42.059 -1.244 0.000 1.129 235 L HN 0.639 nan 8.230 nan 0.000 0.448 236 I N 2.503 123.078 120.570 0.009 0.000 2.378 236 I HA 0.557 4.735 4.170 0.014 0.000 0.291 236 I C 0.089 176.198 176.117 -0.014 0.000 0.992 236 I CA -0.287 60.987 61.300 -0.043 0.000 1.154 236 I CB 1.834 39.731 38.000 -0.172 0.000 1.315 236 I HN 0.655 nan 8.210 nan 0.000 0.448 237 A N 5.441 127.900 122.820 -0.602 0.000 2.344 237 A HA 0.775 5.104 4.320 0.014 0.000 0.307 237 A C -1.428 175.483 177.584 -1.122 0.000 1.151 237 A CA -0.409 51.118 52.037 -0.850 0.000 0.842 237 A CB 0.841 19.394 19.000 -0.745 0.000 1.350 237 A HN 0.526 nan 8.150 nan 0.000 0.459 238 Y N -0.001 119.424 120.300 -1.458 0.000 2.310 238 Y HA 0.286 4.845 4.550 0.014 0.000 0.326 238 Y C 1.974 177.613 175.900 -0.435 0.000 1.151 238 Y CA 0.376 57.964 58.100 -0.854 0.000 1.195 238 Y CB 1.182 38.972 38.460 -1.117 0.000 1.210 238 Y HN 0.768 nan 8.280 nan 0.000 0.483 239 T N 0.505 115.141 114.554 0.138 0.000 2.699 239 T HA -0.210 4.148 4.350 0.014 0.000 0.268 239 T C 1.308 176.110 174.700 0.169 0.000 1.036 239 T CA 1.908 64.153 62.100 0.242 0.000 1.147 239 T CB -0.262 68.726 68.868 0.201 0.000 0.862 239 T HN 0.814 nan 8.240 nan 0.000 0.446 240 D N -0.315 120.152 120.400 0.112 0.000 2.392 240 D HA -0.129 4.519 4.640 0.014 0.000 0.228 240 D C 1.077 177.556 176.300 0.298 0.000 1.003 240 D CA 0.408 54.500 54.000 0.153 0.000 0.917 240 D CB -0.312 40.547 40.800 0.099 0.000 0.890 240 D HN 0.465 nan 8.370 nan 0.000 0.532 241 W N 1.321 122.676 121.300 0.091 0.000 2.905 241 W HA 0.148 4.816 4.660 0.013 0.000 0.251 241 W C 0.433 176.975 176.519 0.038 0.000 1.305 241 W CA -0.433 56.940 57.345 0.047 0.000 1.465 241 W CB -1.313 28.152 29.460 0.009 0.000 1.122 241 W HN 0.093 nan 8.180 nan 0.000 0.659 242 N N 0.422 119.287 118.700 0.275 0.000 2.721 242 N HA -0.284 4.464 4.740 0.014 0.000 0.249 242 N C 0.826 176.422 175.510 0.144 0.000 1.072 242 N CA 0.794 53.943 53.050 0.164 0.000 0.710 242 N CB -0.922 37.637 38.487 0.119 0.000 0.993 242 N HN 0.091 nan 8.380 nan 0.000 0.547 243 E N -0.024 120.284 120.200 0.181 0.000 2.152 243 E HA 0.011 4.369 4.350 0.014 0.000 0.192 243 E C -0.132 176.571 176.600 0.172 0.000 0.983 243 E CA 1.270 57.742 56.400 0.119 0.000 0.818 243 E CB 0.451 30.060 29.700 -0.152 0.000 0.758 243 E HN 0.366 nan 8.360 nan 0.000 0.467 244 T N 0.664 115.259 114.554 0.069 0.000 2.886 244 T HA 0.412 4.770 4.350 0.014 0.000 0.292 244 T C -0.977 173.410 174.700 -0.523 0.000 1.012 244 T CA -0.763 61.216 62.100 -0.201 0.000 0.982 244 T CB 1.801 70.748 68.868 0.132 0.000 1.018 244 T HN -0.028 nan 8.240 nan 0.000 0.451 245 Q N 1.690 120.769 119.800 -1.201 0.000 2.274 245 Q HA 0.489 4.837 4.340 0.014 0.000 0.260 245 Q C -0.666 175.417 176.000 0.139 0.000 0.974 245 Q CA -0.722 54.787 55.803 -0.490 0.000 0.876 245 Q CB 2.364 30.706 28.738 -0.660 0.000 1.297 245 Q HN 0.522 nan 8.270 nan 0.000 0.446 246 Q N 2.057 122.028 119.800 0.285 0.000 2.316 246 Q HA 0.288 4.636 4.340 0.014 0.000 0.264 246 Q C -1.266 174.778 176.000 0.072 0.000 0.987 246 Q CA -0.592 55.372 55.803 0.269 0.000 0.852 246 Q CB 1.530 30.409 28.738 0.235 0.000 1.287 246 Q HN 0.381 nan 8.270 nan 0.000 0.448 247 K N 2.775 122.968 120.400 -0.344 0.000 2.322 247 K HA 0.121 4.449 4.320 0.014 0.000 0.283 247 K C -0.565 175.773 176.600 -0.438 0.000 1.042 247 K CA -0.306 55.419 56.287 -0.937 0.000 0.958 247 K CB 0.752 32.456 32.500 -1.326 0.000 0.984 247 K HN 0.545 nan 8.250 nan 0.000 0.473 248 Q N 3.035 122.604 119.800 -0.385 0.000 2.195 248 Q HA 0.222 4.571 4.340 0.014 0.000 0.250 248 Q C -1.794 174.077 176.000 -0.215 0.000 0.988 248 Q CA -2.202 53.470 55.803 -0.219 0.000 0.911 248 Q CB 0.442 29.091 28.738 -0.148 0.000 1.258 248 Q HN 0.436 nan 8.270 nan 0.000 0.475 249 P HA -0.184 nan 4.420 nan 0.000 0.216 249 P C 0.454 177.684 177.300 -0.118 0.000 1.153 249 P CA 1.665 64.692 63.100 -0.123 0.000 0.858 249 P CB 0.169 31.815 31.700 -0.090 0.000 0.789 250 D N -1.990 118.345 120.400 -0.108 0.000 2.363 250 D HA 0.044 4.692 4.640 0.014 0.000 0.226 250 D C 1.389 177.630 176.300 -0.097 0.000 1.020 250 D CA 0.805 54.755 54.000 -0.084 0.000 0.892 250 D CB -0.878 39.886 40.800 -0.059 0.000 0.900 250 D HN 0.275 nan 8.370 nan 0.000 0.531 251 G N -0.036 108.664 108.800 -0.166 0.000 2.195 251 G HA2 -0.279 3.690 3.960 0.014 0.000 0.246 251 G HA3 -0.279 3.690 3.960 0.014 0.000 0.246 251 G C 0.424 175.186 174.900 -0.230 0.000 0.984 251 G CA 0.411 45.396 45.100 -0.193 0.000 0.633 251 G HN 0.838 nan 8.290 nan 0.000 0.525 252 S N -0.867 114.726 115.700 -0.178 0.000 2.645 252 S HA 0.710 5.188 4.470 0.014 0.000 0.266 252 S C -0.306 174.172 174.600 -0.203 0.000 1.258 252 S CA -0.212 57.949 58.200 -0.065 0.000 0.990 252 S CB 1.233 64.434 63.200 0.002 0.000 0.967 252 S HN 0.591 nan 8.310 nan 0.000 0.556 253 W N 0.083 121.396 121.300 0.022 0.000 2.736 253 W HA 0.633 5.300 4.660 0.013 0.000 0.335 253 W C -0.530 175.984 176.519 -0.008 0.000 1.059 253 W CA -0.784 56.572 57.345 0.018 0.000 1.226 253 W CB 1.921 31.410 29.460 0.048 0.000 1.416 253 W HN 0.752 nan 8.180 nan 0.000 0.505 254 V N 0.160 120.196 119.914 0.202 0.000 3.078 254 V HA 0.577 4.705 4.120 0.014 0.000 0.311 254 V C -0.563 175.570 176.094 0.064 0.000 1.138 254 V CA -1.339 61.019 62.300 0.097 0.000 1.007 254 V CB 1.650 33.500 31.823 0.044 0.000 1.045 254 V HN 0.544 nan 8.190 nan 0.000 0.432 255 N N 1.443 120.159 118.700 0.026 0.000 2.458 255 N HA 0.124 4.872 4.740 0.014 0.000 0.258 255 N C -0.879 174.662 175.510 0.052 0.000 1.219 255 N CA 0.156 53.215 53.050 0.014 0.000 0.902 255 N CB 0.267 38.772 38.487 0.029 0.000 1.076 255 N HN 0.903 nan 8.380 nan 0.000 0.455 256 Y N 3.681 123.942 120.300 -0.066 0.000 2.377 256 Y HA 0.209 4.768 4.550 0.015 0.000 0.330 256 Y C 0.195 176.035 175.900 -0.099 0.000 1.108 256 Y CA -0.287 57.751 58.100 -0.104 0.000 1.308 256 Y CB 0.413 38.754 38.460 -0.198 0.000 1.216 256 Y HN 0.520 nan 8.280 nan 0.000 0.518 257 N N 5.509 123.835 118.700 -0.623 0.000 2.414 257 N HA 0.018 4.766 4.740 0.014 0.000 0.256 257 N C -0.491 174.775 175.510 -0.407 0.000 1.029 257 N CA 0.079 52.931 53.050 -0.329 0.000 0.948 257 N CB 0.408 38.787 38.487 -0.180 0.000 1.102 257 N HN 0.806 nan 8.380 nan 0.000 0.496 258 Y N 1.392 121.705 120.300 0.022 0.000 2.482 258 Y HA 0.042 4.600 4.550 0.013 0.000 0.270 258 Y C 1.427 177.247 175.900 -0.133 0.000 1.152 258 Y CA -0.091 57.997 58.100 -0.020 0.000 1.292 258 Y CB 0.423 38.905 38.460 0.037 0.000 1.070 258 Y HN 0.484 nan 8.280 nan 0.000 0.528 259 D N 0.462 121.006 120.400 0.241 0.000 2.170 259 D HA -0.278 4.370 4.640 0.014 0.000 0.193 259 D C 2.042 178.481 176.300 0.232 0.000 1.004 259 D CA 1.730 55.931 54.000 0.334 0.000 0.860 259 D CB -0.832 40.114 40.800 0.243 0.000 0.931 259 D HN 0.613 nan 8.370 nan 0.000 0.448 260 W N 0.803 122.131 121.300 0.046 0.000 2.364 260 W HA -0.112 4.556 4.660 0.013 0.000 0.281 260 W C 1.575 178.069 176.519 -0.042 0.000 1.219 260 W CA 0.401 57.751 57.345 0.009 0.000 1.220 260 W CB -1.089 28.356 29.460 -0.024 0.000 1.127 260 W HN -0.002 nan 8.180 nan 0.000 0.556 261 M N -0.112 118.929 119.600 -0.933 0.000 2.549 261 M HA -0.082 4.406 4.480 0.014 0.000 0.260 261 M C 0.772 176.615 176.300 -0.762 0.000 1.076 261 M CA 1.367 56.008 55.300 -1.098 0.000 1.090 261 M CB -0.527 31.284 32.600 -1.315 0.000 1.418 261 M HN -0.109 nan 8.290 nan 0.000 0.486 262 F N -0.048 119.837 119.950 -0.110 0.000 2.695 262 F HA 0.237 4.772 4.527 0.014 0.000 0.303 262 F C 0.689 176.494 175.800 0.008 0.000 1.091 262 F CA -0.164 57.809 58.000 -0.044 0.000 1.300 262 F CB -0.086 38.904 39.000 -0.017 0.000 1.071 262 F HN -0.143 nan 8.300 nan 0.000 0.578 263 K N 2.195 122.681 120.400 0.142 0.000 2.098 263 K HA 0.300 4.628 4.320 0.014 0.000 0.261 263 K C -2.350 174.314 176.600 0.106 0.000 0.987 263 K CA -1.884 54.487 56.287 0.139 0.000 0.916 263 K CB 0.316 32.912 32.500 0.160 0.000 1.039 263 K HN -0.192 nan 8.250 nan 0.000 0.455 264 P HA -0.099 nan 4.420 nan 0.000 0.265 264 P C 0.584 177.933 177.300 0.081 0.000 1.187 264 P CA 0.657 63.799 63.100 0.072 0.000 0.766 264 P CB 0.483 32.219 31.700 0.059 0.000 0.820 265 G N 2.101 110.943 108.800 0.071 0.000 2.205 265 G HA2 -0.358 3.610 3.960 0.014 0.000 0.261 265 G HA3 -0.358 3.610 3.960 0.014 0.000 0.261 265 G C 1.127 176.100 174.900 0.121 0.000 0.980 265 G CA 0.647 45.795 45.100 0.081 0.000 0.632 265 G HN 0.750 nan 8.290 nan 0.000 0.533 266 A N 0.028 122.935 122.820 0.146 0.000 1.972 266 A HA 0.211 4.539 4.320 0.014 0.000 0.219 266 A C 2.381 180.069 177.584 0.174 0.000 1.169 266 A CA 2.239 54.426 52.037 0.250 0.000 0.635 266 A CB -0.357 18.727 19.000 0.139 0.000 0.810 266 A HN 0.463 nan 8.150 nan 0.000 0.446 267 M N -0.364 119.271 119.600 0.058 0.000 2.358 267 M HA -0.087 4.401 4.480 0.014 0.000 0.264 267 M C 1.900 178.223 176.300 0.038 0.000 1.064 267 M CA 1.375 56.685 55.300 0.016 0.000 1.093 267 M CB -1.072 31.518 32.600 -0.016 0.000 1.401 267 M HN 0.542 nan 8.290 nan 0.000 0.440 268 K N 0.089 120.529 120.400 0.067 0.000 2.097 268 K HA -0.182 4.146 4.320 0.014 0.000 0.206 268 K C 2.009 178.656 176.600 0.079 0.000 1.049 268 K CA 1.091 57.413 56.287 0.057 0.000 0.933 268 K CB 0.255 32.791 32.500 0.060 0.000 0.717 268 K HN 0.222 nan 8.250 nan 0.000 0.442 269 Q N 0.291 120.183 119.800 0.154 0.000 2.016 269 Q HA -0.112 4.236 4.340 0.014 0.000 0.200 269 Q C 2.259 178.379 176.000 0.199 0.000 0.978 269 Q CA 1.246 57.177 55.803 0.213 0.000 0.833 269 Q CB -0.549 28.394 28.738 0.342 0.000 0.895 269 Q HN 0.167 nan 8.270 nan 0.000 0.427 270 V N 1.539 121.541 119.914 0.147 0.000 2.392 270 V HA -0.247 3.881 4.120 0.014 0.000 0.249 270 V C 2.312 178.146 176.094 -0.434 0.000 1.059 270 V CA 1.718 63.919 62.300 -0.166 0.000 1.051 270 V CB -1.132 30.625 31.823 -0.110 0.000 0.658 270 V HN 0.341 nan 8.190 nan 0.000 0.455 271 A N -0.603 122.109 122.820 -0.179 0.000 2.070 271 A HA -0.224 4.104 4.320 0.014 0.000 0.220 271 A C 2.123 179.636 177.584 -0.118 0.000 1.159 271 A CA 1.585 53.533 52.037 -0.148 0.000 0.656 271 A CB -0.451 18.514 19.000 -0.058 0.000 0.800 271 A HN 0.651 nan 8.150 nan 0.000 0.453 272 E N -1.585 118.578 120.200 -0.062 0.000 2.204 272 E HA -0.195 4.163 4.350 0.014 0.000 0.195 272 E C 1.333 177.989 176.600 0.094 0.000 0.990 272 E CA 1.675 58.105 56.400 0.050 0.000 0.821 272 E CB -0.193 29.593 29.700 0.143 0.000 0.750 272 E HN 1.063 nan 8.360 nan 0.000 0.477 273 Y N -2.798 117.540 120.300 0.064 0.000 2.448 273 Y HA 0.588 5.146 4.550 0.013 0.000 0.257 273 Y C 0.253 176.188 175.900 0.059 0.000 1.089 273 Y CA -0.432 57.704 58.100 0.060 0.000 1.245 273 Y CB 0.300 38.800 38.460 0.067 0.000 1.282 273 Y HN -0.115 nan 8.280 nan 0.000 0.529 274 A N 0.838 123.403 122.820 -0.425 0.000 2.330 274 A HA 0.489 4.817 4.320 0.014 0.000 0.329 274 A C -0.024 177.491 177.584 -0.116 0.000 1.135 274 A CA -0.346 51.564 52.037 -0.212 0.000 0.817 274 A CB 0.862 19.670 19.000 -0.319 0.000 1.269 274 A HN 0.330 nan 8.150 nan 0.000 0.469 275 D N 0.223 120.602 120.400 -0.034 0.000 2.392 275 D HA 0.258 4.906 4.640 0.014 0.000 0.206 275 D C 0.698 176.981 176.300 -0.028 0.000 1.046 275 D CA 1.227 55.222 54.000 -0.007 0.000 0.865 275 D CB 0.938 41.766 40.800 0.046 0.000 0.969 275 D HN 0.715 nan 8.370 nan 0.000 0.509 276 G N 0.883 109.650 108.800 -0.055 0.000 2.623 276 G HA2 0.554 4.522 3.960 0.014 0.000 0.290 276 G HA3 0.554 4.522 3.960 0.014 0.000 0.290 276 G C -1.393 173.450 174.900 -0.096 0.000 1.437 276 G CA -0.792 44.236 45.100 -0.120 0.000 0.798 276 G HN 0.073 nan 8.290 nan 0.000 0.488 277 I N -2.137 118.369 120.570 -0.106 0.000 2.785 277 I HA 0.917 5.096 4.170 0.014 0.000 0.302 277 I C 0.121 176.243 176.117 0.007 0.000 1.069 277 I CA -1.443 59.828 61.300 -0.048 0.000 1.045 277 I CB 2.801 40.763 38.000 -0.065 0.000 1.236 277 I HN 0.738 nan 8.210 nan 0.000 0.429 278 G N 3.953 112.796 108.800 0.072 0.000 3.114 278 G HA2 0.613 4.581 3.960 0.014 0.000 0.320 278 G HA3 0.613 4.581 3.960 0.014 0.000 0.320 278 G C -3.023 171.986 174.900 0.180 0.000 1.453 278 G CA -1.234 43.991 45.100 0.207 0.000 1.084 278 G HN 0.496 nan 8.290 nan 0.000 0.516 279 P HA 0.280 nan 4.420 nan 0.000 0.283 279 P C -0.858 176.118 177.300 -0.540 0.000 1.271 279 P CA -0.595 62.439 63.100 -0.110 0.000 0.841 279 P CB 2.286 33.937 31.700 -0.080 0.000 1.122 280 D N 0.802 120.774 120.400 -0.713 0.000 2.424 280 D HA -0.064 4.584 4.640 0.014 0.000 0.244 280 D C 0.968 177.028 176.300 -0.400 0.000 1.134 280 D CA -0.029 53.396 54.000 -0.960 0.000 0.881 280 D CB 0.482 41.103 40.800 -0.299 0.000 1.191 280 D HN 0.367 nan 8.370 nan 0.000 0.445 281 Y N 2.753 122.895 120.300 -0.264 0.000 2.403 281 Y HA -0.130 4.428 4.550 0.013 0.000 0.291 281 Y C 1.614 177.457 175.900 -0.095 0.000 1.143 281 Y CA 1.238 59.238 58.100 -0.166 0.000 1.257 281 Y CB -0.964 37.382 38.460 -0.191 0.000 0.984 281 Y HN 0.472 nan 8.280 nan 0.000 0.550 282 H N -0.060 118.839 119.070 -0.286 0.000 2.518 282 H HA -0.018 4.546 4.556 0.013 0.000 0.289 282 H C 1.532 176.889 175.328 0.048 0.000 1.051 282 H CA 1.743 57.776 56.048 -0.026 0.000 1.280 282 H CB -0.273 29.465 29.762 -0.040 0.000 1.380 282 H HN 0.454 nan 8.280 nan 0.000 0.566 283 M N -0.444 119.211 119.600 0.093 0.000 2.558 283 M HA 0.035 4.523 4.480 0.014 0.000 0.255 283 M C 1.034 177.374 176.300 0.066 0.000 1.113 283 M CA 0.799 56.139 55.300 0.067 0.000 1.097 283 M CB 0.438 33.059 32.600 0.036 0.000 1.426 283 M HN 0.237 nan 8.290 nan 0.000 0.488 284 L N -0.885 120.369 121.223 0.052 0.000 2.463 284 L HA 0.252 4.600 4.340 0.014 0.000 0.219 284 L C 0.157 177.030 176.870 0.004 0.000 1.088 284 L CA 0.090 54.950 54.840 0.033 0.000 0.849 284 L CB 0.345 42.423 42.059 0.031 0.000 1.012 284 L HN 0.141 nan 8.230 nan 0.000 0.468 285 I N -0.456 120.111 120.570 -0.005 0.000 2.465 285 I HA 0.164 4.342 4.170 0.014 0.000 0.291 285 I C 0.054 176.095 176.117 -0.127 0.000 1.014 285 I CA -0.450 60.783 61.300 -0.111 0.000 1.093 285 I CB 1.849 39.723 38.000 -0.209 0.000 1.267 285 I HN -0.104 nan 8.210 nan 0.000 0.431 286 E N 5.695 125.802 120.200 -0.155 0.000 2.415 286 E HA -0.038 4.320 4.350 0.014 0.000 0.263 286 E C 1.034 177.548 176.600 -0.142 0.000 0.995 286 E CA 0.058 56.390 56.400 -0.113 0.000 0.915 286 E CB 0.693 30.335 29.700 -0.096 0.000 0.951 286 E HN 0.564 nan 8.360 nan 0.000 0.449 287 E N 2.442 122.622 120.200 -0.032 0.000 2.401 287 E HA -0.165 4.193 4.350 0.014 0.000 0.199 287 E C 0.806 177.434 176.600 0.046 0.000 1.023 287 E CA 1.282 57.717 56.400 0.058 0.000 0.859 287 E CB -0.236 29.510 29.700 0.076 0.000 0.780 287 E HN 0.392 nan 8.360 nan 0.000 0.523 288 T N -1.790 112.753 114.554 -0.018 0.000 3.163 288 T HA 0.235 4.593 4.350 0.014 0.000 0.252 288 T C 0.643 175.324 174.700 -0.032 0.000 1.056 288 T CA -0.400 61.697 62.100 -0.005 0.000 0.947 288 T CB 0.067 68.927 68.868 -0.013 0.000 1.016 288 T HN -0.073 nan 8.240 nan 0.000 0.554 289 S N 2.215 117.845 115.700 -0.118 0.000 2.584 289 S HA 0.340 4.818 4.470 0.014 0.000 0.270 289 S C 0.084 174.680 174.600 -0.008 0.000 1.346 289 S CA -0.500 57.599 58.200 -0.170 0.000 1.018 289 S CB 0.557 63.453 63.200 -0.507 0.000 0.899 289 S HN 0.455 nan 8.310 nan 0.000 0.542 290 Q N 0.437 120.248 119.800 0.018 0.000 2.451 290 Q HA 0.441 4.790 4.340 0.014 0.000 0.281 290 Q C -2.805 173.249 176.000 0.090 0.000 1.099 290 Q CA -2.536 53.315 55.803 0.079 0.000 0.806 290 Q CB 0.784 29.547 28.738 0.042 0.000 1.419 290 Q HN 0.269 nan 8.270 nan 0.000 0.427 291 P HA -0.031 nan 4.420 nan 0.000 0.261 291 P C 0.645 177.974 177.300 0.048 0.000 1.173 291 P CA 1.592 64.735 63.100 0.073 0.000 0.760 291 P CB 0.214 31.941 31.700 0.046 0.000 0.783 292 G N 2.364 111.191 108.800 0.045 0.000 2.189 292 G HA2 -0.301 3.667 3.960 0.014 0.000 0.267 292 G HA3 -0.301 3.667 3.960 0.014 0.000 0.267 292 G C 0.383 175.295 174.900 0.020 0.000 0.975 292 G CA 0.442 45.560 45.100 0.031 0.000 0.644 292 G HN 0.699 nan 8.290 nan 0.000 0.537 293 N N -0.174 118.534 118.700 0.014 0.000 2.726 293 N HA 0.442 5.191 4.740 0.014 0.000 0.253 293 N C -0.273 175.215 175.510 -0.037 0.000 1.530 293 N CA -0.577 52.470 53.050 -0.006 0.000 0.772 293 N CB 0.211 38.696 38.487 -0.003 0.000 1.220 293 N HN 0.265 nan 8.380 nan 0.000 0.508 294 I N 1.752 122.293 120.570 -0.048 0.000 2.371 294 I HA 0.217 4.395 4.170 0.014 0.000 0.290 294 I C 0.145 176.200 176.117 -0.104 0.000 1.028 294 I CA -0.343 60.889 61.300 -0.114 0.000 1.345 294 I CB 0.917 38.855 38.000 -0.102 0.000 1.407 294 I HN 0.135 nan 8.210 nan 0.000 0.501 295 K N 7.216 127.531 120.400 -0.142 0.000 2.235 295 K HA 0.592 4.920 4.320 0.014 0.000 0.266 295 K C -0.977 175.563 176.600 -0.100 0.000 0.980 295 K CA -0.587 55.643 56.287 -0.096 0.000 0.849 295 K CB 1.811 34.261 32.500 -0.083 0.000 1.098 295 K HN 0.444 nan 8.250 nan 0.000 0.445 296 L N 1.826 123.013 121.223 -0.060 0.000 2.399 296 L HA 0.213 4.561 4.340 0.014 0.000 0.266 296 L C 1.697 178.551 176.870 -0.026 0.000 1.114 296 L CA -0.464 54.350 54.840 -0.043 0.000 0.804 296 L CB 1.178 43.224 42.059 -0.021 0.000 1.146 296 L HN 0.834 nan 8.230 nan 0.000 0.451 297 T N -2.762 111.785 114.554 -0.012 0.000 3.067 297 T HA 0.119 4.477 4.350 0.014 0.000 0.261 297 T C 1.277 175.990 174.700 0.021 0.000 1.110 297 T CA 0.503 62.608 62.100 0.008 0.000 1.113 297 T CB 0.232 69.116 68.868 0.027 0.000 0.917 297 T HN 1.009 nan 8.240 nan 0.000 0.499 298 G N 1.043 109.854 108.800 0.018 0.000 2.194 298 G HA2 -0.340 3.628 3.960 0.014 0.000 0.236 298 G HA3 -0.340 3.628 3.960 0.014 0.000 0.236 298 G C 0.726 175.642 174.900 0.026 0.000 0.987 298 G CA 0.493 45.606 45.100 0.022 0.000 0.635 298 G HN 0.528 nan 8.290 nan 0.000 0.520 299 M N 0.688 120.307 119.600 0.033 0.000 2.117 299 M HA -0.006 4.482 4.480 0.014 0.000 0.262 299 M C 2.447 178.753 176.300 0.010 0.000 1.065 299 M CA 2.581 57.897 55.300 0.027 0.000 1.114 299 M CB -0.184 32.443 32.600 0.044 0.000 1.361 299 M HN 0.196 nan 8.290 nan 0.000 0.408 300 V N 0.701 120.622 119.914 0.013 0.000 2.295 300 V HA -0.297 3.832 4.120 0.014 0.000 0.246 300 V C 2.378 178.479 176.094 0.011 0.000 1.049 300 V CA 1.981 64.287 62.300 0.010 0.000 1.024 300 V CB -0.994 30.839 31.823 0.017 0.000 0.648 300 V HN 0.571 nan 8.190 nan 0.000 0.447 301 Q N -0.528 119.281 119.800 0.014 0.000 2.061 301 Q HA -0.294 4.054 4.340 0.014 0.000 0.204 301 Q C 2.186 178.193 176.000 0.012 0.000 0.984 301 Q CA 2.172 57.984 55.803 0.015 0.000 0.846 301 Q CB -0.328 28.420 28.738 0.017 0.000 0.902 301 Q HN 0.672 nan 8.270 nan 0.000 0.421 302 D N -0.140 120.267 120.400 0.012 0.000 2.097 302 D HA -0.129 4.519 4.640 0.014 0.000 0.195 302 D C 1.702 178.003 176.300 0.001 0.000 0.989 302 D CA 1.530 55.536 54.000 0.011 0.000 0.827 302 D CB -0.081 40.727 40.800 0.014 0.000 0.966 302 D HN 0.241 nan 8.370 nan 0.000 0.456 303 A N 0.184 122.999 122.820 -0.009 0.000 1.877 303 A HA -0.216 4.112 4.320 0.014 0.000 0.216 303 A C 2.214 179.788 177.584 -0.016 0.000 1.186 303 A CA 1.784 53.807 52.037 -0.023 0.000 0.620 303 A CB -0.754 18.225 19.000 -0.035 0.000 0.822 303 A HN 0.360 nan 8.150 nan 0.000 0.443 304 Q N -0.772 119.025 119.800 -0.005 0.000 2.167 304 Q HA -0.199 4.149 4.340 0.014 0.000 0.202 304 Q C 2.219 178.223 176.000 0.006 0.000 0.970 304 Q CA 1.436 57.240 55.803 0.003 0.000 0.855 304 Q CB -0.186 28.561 28.738 0.014 0.000 0.911 304 Q HN 0.754 nan 8.270 nan 0.000 0.438 305 Q N 0.244 120.049 119.800 0.008 0.000 2.226 305 Q HA -0.075 4.273 4.340 0.014 0.000 0.204 305 Q C 0.952 176.957 176.000 0.008 0.000 0.975 305 Q CA 0.657 56.466 55.803 0.011 0.000 0.866 305 Q CB 0.126 28.872 28.738 0.013 0.000 0.915 305 Q HN 0.347 nan 8.270 nan 0.000 0.440 306 N N 0.497 119.198 118.700 0.002 0.000 2.295 306 N HA 0.048 4.796 4.740 0.014 0.000 0.221 306 N C -0.681 174.824 175.510 -0.008 0.000 1.129 306 N CA 0.171 53.220 53.050 -0.002 0.000 0.836 306 N CB 0.552 39.035 38.487 -0.005 0.000 1.040 306 N HN 0.137 nan 8.380 nan 0.000 0.494 307 K N 0.224 120.622 120.400 -0.003 0.000 3.129 307 K HA -0.142 4.186 4.320 0.014 0.000 0.273 307 K C -0.797 175.795 176.600 -0.013 0.000 1.123 307 K CA 0.541 56.827 56.287 -0.002 0.000 0.800 307 K CB -0.884 31.618 32.500 0.003 0.000 1.238 307 K HN 0.142 nan 8.250 nan 0.000 0.492 308 L N 1.105 122.313 121.223 -0.026 0.000 2.317 308 L HA 0.415 4.763 4.340 0.014 0.000 0.281 308 L C 1.055 177.890 176.870 -0.058 0.000 1.024 308 L CA -0.695 54.116 54.840 -0.049 0.000 0.810 308 L CB 1.314 43.332 42.059 -0.069 0.000 1.240 308 L HN 0.009 nan 8.230 nan 0.000 0.427 309 V N 1.232 121.088 119.914 -0.097 0.000 2.953 309 V HA 0.613 4.741 4.120 0.014 0.000 0.304 309 V C 0.070 176.019 176.094 -0.241 0.000 1.073 309 V CA -0.608 61.599 62.300 -0.155 0.000 1.064 309 V CB 1.603 33.285 31.823 -0.235 0.000 1.047 309 V HN 0.423 nan 8.190 nan 0.000 0.478 310 V N 3.447 123.255 119.914 -0.176 0.000 2.443 310 V HA 0.464 4.592 4.120 0.014 0.000 0.293 310 V C -0.613 175.514 176.094 0.054 0.000 1.021 310 V CA -0.324 61.922 62.300 -0.090 0.000 0.848 310 V CB 1.059 32.878 31.823 -0.007 0.000 0.998 310 V HN 1.058 nan 8.190 nan 0.000 0.424 311 H N 5.399 124.485 119.070 0.026 0.000 2.541 311 H HA 0.309 4.873 4.556 0.013 0.000 0.246 311 H C -2.561 172.888 175.328 0.202 0.000 1.341 311 H CA -1.932 54.137 56.048 0.035 0.000 1.469 311 H CB 1.769 31.494 29.762 -0.061 0.000 1.472 311 H HN 0.475 nan 8.280 nan 0.000 0.503 312 P HA -0.027 nan 4.420 nan 0.000 0.272 312 P C -0.966 176.513 177.300 0.299 0.000 1.230 312 P CA -0.071 63.123 63.100 0.157 0.000 0.788 312 P CB 1.119 32.852 31.700 0.054 0.000 0.949 313 Y N -2.261 118.143 120.300 0.173 0.000 2.512 313 Y HA 0.780 5.339 4.550 0.015 0.000 0.348 313 Y C -0.969 174.986 175.900 0.093 0.000 0.990 313 Y CA -1.113 57.007 58.100 0.034 0.000 1.033 313 Y CB 1.024 39.246 38.460 -0.398 0.000 1.259 313 Y HN 0.184 nan 8.280 nan 0.000 0.461 314 T N 2.665 117.368 114.554 0.248 0.000 2.879 314 T HA 0.406 4.764 4.350 0.014 0.000 0.290 314 T C -1.092 173.720 174.700 0.187 0.000 0.993 314 T CA -0.736 61.415 62.100 0.086 0.000 0.975 314 T CB 1.568 70.211 68.868 -0.375 0.000 0.981 314 T HN 0.633 nan 8.240 nan 0.000 0.439 315 V N 4.755 124.718 119.914 0.081 0.000 2.439 315 V HA 0.304 4.432 4.120 0.014 0.000 0.271 315 V C 0.424 176.545 176.094 0.045 0.000 1.040 315 V CA -0.019 62.235 62.300 -0.076 0.000 1.002 315 V CB -0.150 31.508 31.823 -0.274 0.000 1.000 315 V HN 0.654 nan 8.190 nan 0.000 0.477 316 R N 3.131 123.653 120.500 0.037 0.000 2.409 316 R HA 0.291 4.639 4.340 0.014 0.000 0.313 316 R C 1.119 177.346 176.300 -0.121 0.000 0.953 316 R CA -0.204 55.986 56.100 0.150 0.000 0.849 316 R CB 1.625 32.033 30.300 0.179 0.000 1.171 316 R HN 0.808 nan 8.270 nan 0.000 0.458 317 S N 0.624 116.027 115.700 -0.495 0.000 2.447 317 S HA -0.148 4.330 4.470 0.014 0.000 0.233 317 S C 0.993 175.389 174.600 -0.340 0.000 1.006 317 S CA 1.173 59.042 58.200 -0.552 0.000 0.957 317 S CB -0.090 62.622 63.200 -0.815 0.000 0.773 317 S HN 0.711 nan 8.310 nan 0.000 0.507 318 D N 0.352 120.624 120.400 -0.212 0.000 2.368 318 D HA 0.184 4.832 4.640 0.014 0.000 0.218 318 D C 0.357 176.712 176.300 0.091 0.000 1.112 318 D CA -0.095 53.899 54.000 -0.011 0.000 0.834 318 D CB -0.114 40.755 40.800 0.113 0.000 0.953 318 D HN 0.405 nan 8.370 nan 0.000 0.505 319 K N 0.745 121.184 120.400 0.066 0.000 3.157 319 K HA 0.174 4.502 4.320 0.014 0.000 0.173 319 K C -1.360 175.272 176.600 0.055 0.000 1.127 319 K CA -0.566 55.785 56.287 0.106 0.000 0.849 319 K CB 0.431 33.063 32.500 0.221 0.000 1.038 319 K HN -0.098 nan 8.250 nan 0.000 0.603 320 L N 2.692 123.899 121.223 -0.027 0.000 2.357 320 L HA 0.499 4.848 4.340 0.014 0.000 0.273 320 L C -1.820 174.982 176.870 -0.114 0.000 1.080 320 L CA -2.015 52.766 54.840 -0.099 0.000 0.803 320 L CB 0.387 42.349 42.059 -0.162 0.000 1.174 320 L HN 0.391 nan 8.230 nan 0.000 0.443 321 P HA 0.194 nan 4.420 nan 0.000 0.276 321 P C 0.124 177.161 177.300 -0.438 0.000 1.244 321 P CA -0.449 62.426 63.100 -0.374 0.000 0.801 321 P CB 0.910 32.121 31.700 -0.815 0.000 1.006 322 E N 0.186 120.207 120.200 -0.299 0.000 2.118 322 E HA -0.215 4.144 4.350 0.014 0.000 0.195 322 E C 1.517 178.044 176.600 -0.121 0.000 0.992 322 E CA 1.496 57.808 56.400 -0.147 0.000 0.804 322 E CB -0.545 29.140 29.700 -0.025 0.000 0.741 322 E HN 0.628 nan 8.360 nan 0.000 0.458 323 Y N 0.335 120.632 120.300 -0.005 0.000 2.632 323 Y HA 0.059 4.617 4.550 0.013 0.000 0.301 323 Y C 0.657 176.530 175.900 -0.045 0.000 1.172 323 Y CA 0.594 58.682 58.100 -0.021 0.000 1.328 323 Y CB -0.489 37.961 38.460 -0.017 0.000 1.016 323 Y HN -0.220 nan 8.280 nan 0.000 0.529 324 T N -2.787 111.676 114.554 -0.150 0.000 3.068 324 T HA 0.378 4.736 4.350 0.014 0.000 0.364 324 T C -2.520 172.097 174.700 -0.139 0.000 1.161 324 T CA -2.205 59.828 62.100 -0.111 0.000 1.155 324 T CB 1.986 70.747 68.868 -0.179 0.000 1.060 324 T HN -0.198 nan 8.240 nan 0.000 0.513 325 P HA -0.007 nan 4.420 nan 0.000 0.218 325 P C 0.088 177.338 177.300 -0.082 0.000 1.149 325 P CA 1.193 64.252 63.100 -0.070 0.000 0.817 325 P CB 0.056 31.736 31.700 -0.034 0.000 0.785 326 D N -3.729 116.620 120.400 -0.085 0.000 2.527 326 D HA 0.154 4.802 4.640 0.014 0.000 0.233 326 D C 0.727 176.936 176.300 -0.151 0.000 1.063 326 D CA -0.976 52.968 54.000 -0.094 0.000 0.880 326 D CB 0.985 41.761 40.800 -0.041 0.000 1.457 326 D HN -0.318 nan 8.370 nan 0.000 0.475 327 V N 1.499 121.297 119.914 -0.193 0.000 2.392 327 V HA -0.242 3.886 4.120 0.014 0.000 0.249 327 V C 1.331 177.216 176.094 -0.348 0.000 1.059 327 V CA 1.872 63.965 62.300 -0.344 0.000 1.051 327 V CB -0.804 30.805 31.823 -0.356 0.000 0.658 327 V HN 0.561 nan 8.190 nan 0.000 0.455 328 N N -0.164 118.503 118.700 -0.055 0.000 2.289 328 N HA -0.170 4.578 4.740 0.014 0.000 0.184 328 N C 1.794 177.283 175.510 -0.035 0.000 1.016 328 N CA 1.336 54.449 53.050 0.104 0.000 0.872 328 N CB -0.291 38.396 38.487 0.334 0.000 0.973 328 N HN 0.646 nan 8.380 nan 0.000 0.433 329 Q N -0.271 119.491 119.800 -0.064 0.000 2.167 329 Q HA -0.048 4.300 4.340 0.014 0.000 0.202 329 Q C 1.763 177.673 176.000 -0.151 0.000 0.970 329 Q CA 0.601 56.375 55.803 -0.049 0.000 0.855 329 Q CB -0.024 28.695 28.738 -0.031 0.000 0.911 329 Q HN 0.210 nan 8.270 nan 0.000 0.438 330 L N -0.628 120.410 121.223 -0.308 0.000 2.072 330 L HA -0.116 4.233 4.340 0.014 0.000 0.205 330 L C 1.713 178.292 176.870 -0.485 0.000 1.079 330 L CA 1.696 56.277 54.840 -0.431 0.000 0.752 330 L CB -0.558 41.127 42.059 -0.623 0.000 0.906 330 L HN 0.112 nan 8.230 nan 0.000 0.436 331 Y N -0.019 119.958 120.300 -0.538 0.000 2.224 331 Y HA -0.237 4.321 4.550 0.013 0.000 0.289 331 Y C 2.553 178.036 175.900 -0.695 0.000 1.146 331 Y CA 1.602 59.239 58.100 -0.770 0.000 1.182 331 Y CB -0.923 36.803 38.460 -1.222 0.000 0.983 331 Y HN 0.393 nan 8.280 nan 0.000 0.524 332 D N -0.512 119.635 120.400 -0.422 0.000 2.097 332 D HA -0.155 4.493 4.640 0.014 0.000 0.197 332 D C 2.257 178.593 176.300 0.060 0.000 0.984 332 D CA 1.329 55.377 54.000 0.079 0.000 0.826 332 D CB -0.222 40.738 40.800 0.268 0.000 0.973 332 D HN 0.199 nan 8.370 nan 0.000 0.460 333 A N -0.113 122.684 122.820 -0.038 0.000 1.940 333 A HA -0.119 4.210 4.320 0.014 0.000 0.219 333 A C 2.320 179.875 177.584 -0.047 0.000 1.176 333 A CA 1.296 53.312 52.037 -0.036 0.000 0.631 333 A CB -0.675 18.288 19.000 -0.063 0.000 0.814 333 A HN 0.382 nan 8.150 nan 0.000 0.446 334 L N -3.037 118.116 121.223 -0.116 0.000 2.130 334 L HA -0.023 4.325 4.340 0.014 0.000 0.200 334 L C 2.545 179.399 176.870 -0.026 0.000 1.075 334 L CA 0.861 55.623 54.840 -0.130 0.000 0.768 334 L CB -0.689 41.196 42.059 -0.289 0.000 0.933 334 L HN 0.338 nan 8.230 nan 0.000 0.451 335 Y N 0.660 120.977 120.300 0.028 0.000 2.200 335 Y HA -0.165 4.393 4.550 0.013 0.000 0.290 335 Y C 2.234 178.197 175.900 0.105 0.000 1.137 335 Y CA 1.437 59.589 58.100 0.086 0.000 1.163 335 Y CB -0.556 38.000 38.460 0.160 0.000 0.988 335 Y HN 0.275 nan 8.280 nan 0.000 0.518 336 N N -0.948 117.926 118.700 0.289 0.000 2.513 336 N HA -0.015 4.733 4.740 0.014 0.000 0.196 336 N C 1.608 177.192 175.510 0.124 0.000 1.041 336 N CA 0.355 53.527 53.050 0.204 0.000 0.916 336 N CB 0.063 38.690 38.487 0.233 0.000 1.172 336 N HN 0.063 nan 8.380 nan 0.000 0.444 337 K N 1.119 121.577 120.400 0.097 0.000 2.002 337 K HA 0.011 4.339 4.320 0.014 0.000 0.209 337 K C 1.984 178.611 176.600 0.044 0.000 1.048 337 K CA 1.463 57.783 56.287 0.056 0.000 0.930 337 K CB -0.126 32.393 32.500 0.032 0.000 0.714 337 K HN 0.126 nan 8.250 nan 0.000 0.438 338 A N 0.360 123.202 122.820 0.038 0.000 2.016 338 A HA 0.143 4.471 4.320 0.014 0.000 0.217 338 A C 1.524 179.139 177.584 0.052 0.000 1.162 338 A CA 0.990 53.045 52.037 0.029 0.000 0.662 338 A CB -0.464 18.542 19.000 0.010 0.000 0.812 338 A HN 0.446 nan 8.150 nan 0.000 0.450 339 G N -0.380 108.470 108.800 0.084 0.000 2.182 339 G HA2 -0.089 3.879 3.960 0.014 0.000 0.248 339 G HA3 -0.089 3.879 3.960 0.014 0.000 0.248 339 G C 0.335 175.306 174.900 0.118 0.000 1.042 339 G CA 0.485 45.648 45.100 0.106 0.000 0.775 339 G HN 1.741 nan 8.290 nan 0.000 0.501 340 V N -2.346 117.644 119.914 0.126 0.000 2.924 340 V HA 0.469 4.597 4.120 0.014 0.000 0.305 340 V C 1.383 177.609 176.094 0.220 0.000 1.073 340 V CA 0.541 62.920 62.300 0.132 0.000 1.098 340 V CB 0.872 32.741 31.823 0.076 0.000 1.000 340 V HN 0.202 nan 8.190 nan 0.000 0.484 341 N N 2.481 121.306 118.700 0.208 0.000 2.331 341 N HA 0.344 5.092 4.740 0.014 0.000 0.180 341 N C 0.612 176.282 175.510 0.267 0.000 1.019 341 N CA 1.261 54.451 53.050 0.233 0.000 0.881 341 N CB -0.044 38.574 38.487 0.217 0.000 0.972 341 N HN 1.163 nan 8.380 nan 0.000 0.435 342 G N -0.978 107.983 108.800 0.267 0.000 2.495 342 G HA2 0.544 4.512 3.960 0.014 0.000 0.294 342 G HA3 0.544 4.512 3.960 0.014 0.000 0.294 342 G C -2.212 172.650 174.900 -0.064 0.000 1.397 342 G CA -0.847 44.306 45.100 0.089 0.000 0.790 342 G HN 0.140 nan 8.290 nan 0.000 0.486 343 L N -3.041 118.071 121.223 -0.185 0.000 2.671 343 L HA 0.865 5.213 4.340 0.014 0.000 0.259 343 L C -1.451 175.307 176.870 -0.187 0.000 1.021 343 L CA -1.264 53.476 54.840 -0.167 0.000 0.871 343 L CB 0.980 42.906 42.059 -0.223 0.000 1.472 343 L HN 0.438 nan 8.230 nan 0.000 0.410 344 F N -0.072 119.838 119.950 -0.067 0.000 2.394 344 F HA 0.771 5.305 4.527 0.012 0.000 0.340 344 F C 0.843 176.650 175.800 0.011 0.000 1.105 344 F CA 0.026 58.005 58.000 -0.033 0.000 1.124 344 F CB 1.898 40.890 39.000 -0.013 0.000 1.145 344 F HN 0.734 nan 8.300 nan 0.000 0.505 345 T N 1.222 115.918 114.554 0.236 0.000 2.923 345 T HA 0.255 4.613 4.350 0.014 0.000 0.311 345 T C -0.061 174.731 174.700 0.153 0.000 1.183 345 T CA -0.688 61.539 62.100 0.211 0.000 1.020 345 T CB 1.243 70.301 68.868 0.317 0.000 1.165 345 T HN 0.495 nan 8.240 nan 0.000 0.482 346 D N 1.703 122.140 120.400 0.062 0.000 2.355 346 D HA 0.206 4.854 4.640 0.014 0.000 0.218 346 D C -0.266 175.642 176.300 -0.653 0.000 1.004 346 D CA 0.718 54.546 54.000 -0.287 0.000 0.880 346 D CB 0.041 40.537 40.800 -0.506 0.000 0.911 346 D HN 0.443 nan 8.370 nan 0.000 0.528 347 F N -0.355 119.567 119.950 -0.046 0.000 2.550 347 F HA 0.306 4.841 4.527 0.015 0.000 0.348 347 F C -1.737 174.143 175.800 0.133 0.000 1.219 347 F CA -2.149 55.828 58.000 -0.038 0.000 1.203 347 F CB 1.829 40.816 39.000 -0.022 0.000 1.436 347 F HN -0.210 nan 8.300 nan 0.000 0.541 348 P HA -0.227 nan 4.420 nan 0.000 0.215 348 P C 1.445 178.855 177.300 0.183 0.000 1.157 348 P CA 1.789 64.997 63.100 0.180 0.000 0.874 348 P CB 0.194 31.980 31.700 0.144 0.000 0.790 349 D N 0.274 120.826 120.400 0.253 0.000 2.178 349 D HA -0.194 4.454 4.640 0.014 0.000 0.201 349 D C 1.437 177.843 176.300 0.177 0.000 0.980 349 D CA 1.453 55.570 54.000 0.196 0.000 0.842 349 D CB -0.825 40.099 40.800 0.206 0.000 0.948 349 D HN 0.214 nan 8.370 nan 0.000 0.472 350 K N 0.579 121.135 120.400 0.259 0.000 2.097 350 K HA 0.067 4.395 4.320 0.014 0.000 0.205 350 K C 2.385 178.985 176.600 0.000 0.000 1.050 350 K CA 1.170 57.598 56.287 0.236 0.000 0.938 350 K CB -0.144 32.588 32.500 0.386 0.000 0.718 350 K HN 0.187 nan 8.250 nan 0.000 0.442 351 A N 1.227 123.919 122.820 -0.214 0.000 1.898 351 A HA -0.097 4.231 4.320 0.014 0.000 0.216 351 A C 2.404 179.879 177.584 -0.183 0.000 1.181 351 A CA 1.206 52.857 52.037 -0.642 0.000 0.620 351 A CB -0.634 18.155 19.000 -0.352 0.000 0.819 351 A HN 0.052 nan 8.150 nan 0.000 0.442 352 V N 0.213 120.095 119.914 -0.053 0.000 2.343 352 V HA -0.283 3.845 4.120 0.014 0.000 0.247 352 V C 2.445 178.527 176.094 -0.019 0.000 1.051 352 V CA 2.416 64.700 62.300 -0.027 0.000 1.036 352 V CB -0.665 31.160 31.823 0.003 0.000 0.654 352 V HN 0.551 nan 8.190 nan 0.000 0.451 353 K N -0.798 119.611 120.400 0.016 0.000 2.097 353 K HA -0.145 4.183 4.320 0.014 0.000 0.205 353 K C 2.058 178.672 176.600 0.023 0.000 1.050 353 K CA 1.621 57.923 56.287 0.024 0.000 0.938 353 K CB -0.310 32.227 32.500 0.062 0.000 0.718 353 K HN 0.470 nan 8.250 nan 0.000 0.442 354 F N 1.726 121.619 119.950 -0.096 0.000 2.102 354 F HA -0.144 4.391 4.527 0.013 0.000 0.298 354 F C 1.658 177.399 175.800 -0.099 0.000 1.105 354 F CA 1.295 59.253 58.000 -0.070 0.000 1.239 354 F CB -0.109 38.836 39.000 -0.091 0.000 0.991 354 F HN -0.121 nan 8.300 nan 0.000 0.474 355 L N -0.220 120.974 121.223 -0.048 0.000 2.201 355 L HA -0.144 4.204 4.340 0.014 0.000 0.212 355 L C 1.087 177.832 176.870 -0.209 0.000 1.105 355 L CA 0.759 55.485 54.840 -0.190 0.000 0.775 355 L CB -0.692 41.245 42.059 -0.204 0.000 0.913 355 L HN 0.202 nan 8.230 nan 0.000 0.440 356 N N 0.000 118.606 118.700 -0.156 0.000 1.763 356 N HA 0.000 4.748 4.740 0.014 0.000 0.220 356 N CA 0.000 52.974 53.050 -0.127 0.000 0.885 356 N CB 0.000 38.438 38.487 -0.082 0.000 1.341 356 N HN 0.000 nan 8.380 nan 0.000 0.667