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 3nxg_1_C DATA FIRST_RESID 25 DATA SEQUENCE EVLEVKTGVD SITEVECFLT PEMGDPDEHL RGFSKSISIS DTFESDSPNR DATA SEQUENCE DMLPCYSVAR IPLPNLXXXX XXXXILMWEA VTLKTEVIGV TSLMNVHSNG DATA SEQUENCE QATHDNGAGK PVQGTSFHFF SVGGEALELQ GVLFNYRTKY PDGTIFPKNA DATA SEQUENCE TVQSQVMNTE HKAYLDKNKA YPVECWVPDP TRNENTRYFG TLTGGENVPP DATA SEQUENCE VLHITNTATT VLLDEFGVGP LCKGDNLYLS AVDVCGMFTN RSGSQQWRGL DATA SEQUENCE SRYFKVQLRK RRVKN 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 25 E HA 0.000 nan 4.350 nan 0.000 0.291 25 E C 0.000 176.579 176.600 -0.036 0.000 1.382 25 E CA 0.000 56.375 56.400 -0.042 0.000 0.976 25 E CB 0.000 29.678 29.700 -0.037 0.000 0.812 26 V N 4.288 124.180 119.914 -0.038 0.000 2.347 26 V HA 0.605 4.721 4.120 -0.005 0.000 0.280 26 V C 0.202 176.284 176.094 -0.021 0.000 1.021 26 V CA -0.601 61.683 62.300 -0.026 0.000 0.847 26 V CB 0.780 32.592 31.823 -0.019 0.000 0.990 26 V HN 0.819 nan 8.190 nan 0.000 0.444 27 L N 3.148 124.359 121.223 -0.020 0.000 2.884 27 L HA 0.572 4.909 4.340 -0.005 0.000 0.199 27 L C 0.887 177.750 176.870 -0.012 0.000 1.828 27 L CA -0.289 54.540 54.840 -0.018 0.000 2.124 27 L CB 0.116 42.161 42.059 -0.023 0.000 2.736 27 L HN 0.744 nan 8.230 nan 0.000 0.592 28 E N 0.678 120.869 120.200 -0.015 0.000 2.374 28 E HA 0.177 4.524 4.350 -0.005 0.000 0.260 28 E C -0.842 175.748 176.600 -0.016 0.000 1.101 28 E CA -0.385 56.009 56.400 -0.011 0.000 0.907 28 E CB 1.074 30.767 29.700 -0.012 0.000 1.014 28 E HN 0.115 nan 8.360 nan 0.000 0.427 29 V N 2.183 122.092 119.914 -0.008 0.000 2.530 29 V HA 0.105 4.222 4.120 -0.005 0.000 0.282 29 V C 0.669 176.751 176.094 -0.019 0.000 1.048 29 V CA -0.420 61.874 62.300 -0.009 0.000 0.997 29 V CB 0.657 32.487 31.823 0.010 0.000 0.987 29 V HN 0.614 nan 8.190 nan 0.000 0.477 30 K N 2.985 123.362 120.400 -0.038 0.000 2.298 30 K HA 0.386 4.702 4.320 -0.005 0.000 0.280 30 K C 0.419 177.009 176.600 -0.018 0.000 1.032 30 K CA -0.035 56.226 56.287 -0.043 0.000 0.958 30 K CB 0.790 33.240 32.500 -0.083 0.000 0.978 30 K HN 0.988 nan 8.250 nan 0.000 0.472 31 T N -0.240 114.308 114.554 -0.010 0.000 2.919 31 T HA 0.872 5.219 4.350 -0.005 0.000 0.282 31 T C 0.301 175.004 174.700 0.006 0.000 1.020 31 T CA -0.306 61.797 62.100 0.005 0.000 0.994 31 T CB 1.547 70.419 68.868 0.006 0.000 1.180 31 T HN 0.790 nan 8.240 nan 0.000 0.566 32 G N -1.733 107.076 108.800 0.014 0.000 2.541 32 G HA2 0.351 4.308 3.960 -0.005 0.000 0.686 32 G HA3 0.351 4.308 3.960 -0.005 0.000 0.686 32 G C 0.590 175.508 174.900 0.030 0.000 1.286 32 G CA -0.214 44.896 45.100 0.017 0.000 0.894 32 G HN 1.611 nan 8.290 nan 0.000 0.575 33 V N -0.601 119.331 119.914 0.030 0.000 2.358 33 V HA 0.070 4.187 4.120 -0.005 0.000 0.246 33 V C 2.113 178.243 176.094 0.059 0.000 1.047 33 V CA 3.268 65.591 62.300 0.038 0.000 1.035 33 V CB -0.673 31.168 31.823 0.029 0.000 0.658 33 V HN 1.060 nan 8.190 nan 0.000 0.452 34 D N 0.180 120.617 120.400 0.061 0.000 2.319 34 D HA 0.017 4.653 4.640 -0.005 0.000 0.230 34 D C 1.590 177.969 176.300 0.131 0.000 1.094 34 D CA 0.944 55.001 54.000 0.095 0.000 0.856 34 D CB -0.147 40.695 40.800 0.071 0.000 0.915 34 D HN 0.609 nan 8.370 nan 0.000 0.517 35 S N -0.794 114.966 115.700 0.100 0.000 2.631 35 S HA 0.186 4.653 4.470 -0.005 0.000 0.217 35 S C 0.326 175.063 174.600 0.227 0.000 0.958 35 S CA -0.576 57.670 58.200 0.077 0.000 0.920 35 S CB -0.271 62.942 63.200 0.021 0.000 0.776 35 S HN 0.191 nan 8.310 nan 0.000 0.517 36 I N 0.378 121.126 120.570 0.296 0.000 2.647 36 I HA 0.619 4.785 4.170 -0.005 0.000 0.295 36 I C -0.438 175.797 176.117 0.196 0.000 1.078 36 I CA 0.126 61.597 61.300 0.285 0.000 1.048 36 I CB 2.482 40.562 38.000 0.134 0.000 1.239 36 I HN 0.124 nan 8.210 nan 0.000 0.421 37 T N 4.662 119.210 114.554 -0.010 0.000 2.843 37 T HA 0.493 4.840 4.350 -0.005 0.000 0.302 37 T C -1.809 172.748 174.700 -0.238 0.000 1.232 37 T CA -0.516 61.430 62.100 -0.257 0.000 1.009 37 T CB 1.436 69.885 68.868 -0.700 0.000 1.254 37 T HN 0.659 nan 8.240 nan 0.000 0.504 38 E N 1.479 121.547 120.200 -0.220 0.000 2.272 38 E HA 0.661 5.008 4.350 -0.005 0.000 0.269 38 E C -1.733 174.751 176.600 -0.194 0.000 0.877 38 E CA -0.700 55.600 56.400 -0.167 0.000 0.755 38 E CB 1.960 31.599 29.700 -0.101 0.000 1.192 38 E HN 0.376 nan 8.360 nan 0.000 0.422 39 V N 3.787 123.589 119.914 -0.187 0.000 2.448 39 V HA 0.416 4.533 4.120 -0.005 0.000 0.295 39 V C -0.643 175.337 176.094 -0.190 0.000 1.025 39 V CA -0.515 61.669 62.300 -0.193 0.000 0.859 39 V CB 1.774 33.472 31.823 -0.208 0.000 0.988 39 V HN 0.714 nan 8.190 nan 0.000 0.431 40 E N 3.452 123.534 120.200 -0.196 0.000 2.275 40 E HA 0.736 5.083 4.350 -0.005 0.000 0.270 40 E C -1.283 175.151 176.600 -0.276 0.000 0.882 40 E CA -0.388 55.864 56.400 -0.248 0.000 0.758 40 E CB 2.059 31.668 29.700 -0.151 0.000 1.195 40 E HN 0.980 nan 8.360 nan 0.000 0.419 41 C N 0.974 120.049 119.300 -0.375 0.000 3.275 41 C HA 0.658 5.115 4.460 -0.005 0.000 0.340 41 C C -1.763 173.036 174.990 -0.319 0.000 1.366 41 C CA -1.134 57.681 59.018 -0.340 0.000 1.227 41 C CB 0.260 27.890 27.740 -0.184 0.000 1.512 41 C HN 0.580 nan 8.230 nan 0.000 0.461 42 F N 1.157 121.169 119.950 0.105 0.000 2.458 42 F HA 0.742 5.266 4.527 -0.005 0.000 0.336 42 F C -0.077 175.795 175.800 0.120 0.000 1.114 42 F CA -0.935 57.156 58.000 0.152 0.000 0.987 42 F CB 1.517 40.593 39.000 0.126 0.000 1.130 42 F HN 0.422 nan 8.300 nan 0.000 0.458 43 L N 3.181 124.621 121.223 0.363 0.000 2.265 43 L HA 0.414 4.751 4.340 -0.005 0.000 0.289 43 L C 0.375 177.376 176.870 0.219 0.000 1.033 43 L CA -0.368 54.617 54.840 0.243 0.000 0.814 43 L CB 1.256 43.469 42.059 0.258 0.000 1.203 43 L HN 0.738 nan 8.230 nan 0.000 0.423 44 T N 2.446 117.094 114.554 0.157 0.000 2.913 44 T HA 0.468 4.815 4.350 -0.005 0.000 0.297 44 T C -2.385 172.378 174.700 0.105 0.000 1.029 44 T CA -1.461 60.706 62.100 0.112 0.000 1.104 44 T CB 0.822 69.740 68.868 0.082 0.000 0.964 44 T HN 0.311 nan 8.240 nan 0.000 0.532 45 P HA 0.331 nan 4.420 nan 0.000 0.277 45 P C -0.695 176.642 177.300 0.063 0.000 1.240 45 P CA -0.421 62.719 63.100 0.068 0.000 0.798 45 P CB 0.673 32.394 31.700 0.035 0.000 0.979 46 E N 2.607 122.844 120.200 0.061 0.000 2.683 46 E HA 0.218 4.564 4.350 -0.005 0.000 0.224 46 E C 0.458 177.089 176.600 0.051 0.000 1.046 46 E CA -0.520 55.921 56.400 0.067 0.000 0.811 46 E CB 0.863 30.615 29.700 0.087 0.000 1.296 46 E HN 0.354 nan 8.360 nan 0.000 0.421 47 M N -0.516 119.119 119.600 0.059 0.000 2.509 47 M HA 0.170 4.646 4.480 -0.005 0.000 0.250 47 M C 1.195 177.565 176.300 0.117 0.000 1.132 47 M CA 0.630 55.971 55.300 0.068 0.000 1.080 47 M CB 0.184 32.837 32.600 0.089 0.000 1.408 47 M HN 0.595 nan 8.290 nan 0.000 0.484 48 G N -0.207 108.661 108.800 0.113 0.000 2.905 48 G HA2 -0.165 3.792 3.960 -0.005 0.000 0.196 48 G HA3 -0.165 3.792 3.960 -0.005 0.000 0.196 48 G C -0.344 174.626 174.900 0.116 0.000 1.044 48 G CA -0.236 44.937 45.100 0.121 0.000 0.778 48 G HN 0.338 nan 8.290 nan 0.000 0.474 49 D N 0.743 121.226 120.400 0.138 0.000 3.038 49 D HA -0.123 4.513 4.640 -0.005 0.000 0.229 49 D C -0.877 175.481 176.300 0.097 0.000 1.182 49 D CA 1.140 55.215 54.000 0.126 0.000 0.852 49 D CB -0.474 40.383 40.800 0.095 0.000 0.932 49 D HN 0.475 nan 8.370 nan 0.000 0.406 50 P HA -0.107 nan 4.420 nan 0.000 0.223 50 P C 0.308 177.636 177.300 0.047 0.000 1.151 50 P CA 1.386 64.531 63.100 0.075 0.000 0.787 50 P CB 0.441 32.190 31.700 0.081 0.000 0.788 51 D N -1.951 118.472 120.400 0.039 0.000 2.752 51 D HA -0.000 4.637 4.640 -0.005 0.000 0.313 51 D C 0.857 177.131 176.300 -0.044 0.000 1.225 51 D CA -0.747 53.254 54.000 0.001 0.000 0.976 51 D CB 0.013 40.824 40.800 0.018 0.000 1.443 51 D HN -0.053 nan 8.370 nan 0.000 0.515 52 E N -0.913 119.192 120.200 -0.159 0.000 2.409 52 E HA -0.200 4.146 4.350 -0.005 0.000 0.198 52 E C 0.263 176.669 176.600 -0.324 0.000 1.024 52 E CA 0.914 57.157 56.400 -0.260 0.000 0.861 52 E CB -0.382 29.100 29.700 -0.363 0.000 0.788 52 E HN 0.454 nan 8.360 nan 0.000 0.521 53 H N -0.069 119.002 119.070 0.001 0.000 2.705 53 H HA 0.280 4.833 4.556 -0.005 0.000 0.269 53 H C 0.929 176.247 175.328 -0.017 0.000 0.998 53 H CA 0.135 56.175 56.048 -0.014 0.000 1.193 53 H CB 0.740 30.477 29.762 -0.040 0.000 1.485 53 H HN 0.154 nan 8.280 nan 0.000 0.521 54 L N 1.486 122.764 121.223 0.092 0.000 3.141 54 L HA 0.230 4.566 4.340 -0.005 0.000 0.267 54 L C 0.583 177.610 176.870 0.262 0.000 1.281 54 L CA -0.435 54.468 54.840 0.104 0.000 1.037 54 L CB 0.469 42.530 42.059 0.004 0.000 1.407 54 L HN -0.132 nan 8.230 nan 0.000 0.566 55 R N 0.935 121.554 120.500 0.198 0.000 2.538 55 R HA 0.263 4.600 4.340 -0.005 0.000 0.282 55 R C 1.252 177.682 176.300 0.218 0.000 1.009 55 R CA 1.481 57.684 56.100 0.172 0.000 1.063 55 R CB 0.243 30.605 30.300 0.104 0.000 0.945 55 R HN 0.386 nan 8.270 nan 0.000 0.414 56 G N 2.622 111.502 108.800 0.134 0.000 2.194 56 G HA2 -0.259 3.698 3.960 -0.005 0.000 0.236 56 G HA3 -0.259 3.698 3.960 -0.005 0.000 0.236 56 G C -0.229 174.587 174.900 -0.139 0.000 0.987 56 G CA -0.043 45.046 45.100 -0.018 0.000 0.635 56 G HN 0.483 nan 8.290 nan 0.000 0.520 57 F N 1.722 121.716 119.950 0.075 0.000 2.507 57 F HA 0.692 5.217 4.527 -0.004 0.000 0.327 57 F C 0.955 176.838 175.800 0.138 0.000 1.068 57 F CA -0.248 57.818 58.000 0.110 0.000 0.965 57 F CB 2.008 41.058 39.000 0.084 0.000 1.192 57 F HN 0.235 nan 8.300 nan 0.000 0.476 58 S N 1.254 117.182 115.700 0.380 0.000 2.669 58 S HA 0.438 4.904 4.470 -0.005 0.000 0.270 58 S C -0.338 174.415 174.600 0.255 0.000 1.225 58 S CA -0.926 57.465 58.200 0.319 0.000 0.991 58 S CB 1.304 64.775 63.200 0.452 0.000 0.987 58 S HN 0.572 nan 8.310 nan 0.000 0.552 59 K N 1.130 121.640 120.400 0.185 0.000 2.440 59 K HA 0.188 4.504 4.320 -0.005 0.000 0.270 59 K C -0.087 176.571 176.600 0.097 0.000 0.980 59 K CA 0.286 56.646 56.287 0.122 0.000 0.953 59 K CB 0.006 32.562 32.500 0.092 0.000 0.925 59 K HN 0.646 nan 8.250 nan 0.000 0.497 60 S N 3.097 118.830 115.700 0.054 0.000 2.561 60 S HA 0.011 4.478 4.470 -0.005 0.000 0.294 60 S C 0.181 174.771 174.600 -0.016 0.000 1.294 60 S CA -0.344 57.859 58.200 0.005 0.000 1.055 60 S CB 0.033 63.227 63.200 -0.009 0.000 0.819 60 S HN 0.361 nan 8.310 nan 0.000 0.503 61 I N 3.109 123.635 120.570 -0.074 0.000 2.471 61 I HA 0.169 4.335 4.170 -0.005 0.000 0.286 61 I C 0.749 176.830 176.117 -0.060 0.000 1.079 61 I CA 0.280 61.533 61.300 -0.079 0.000 1.398 61 I CB 0.212 38.107 38.000 -0.174 0.000 1.403 61 I HN 0.428 nan 8.210 nan 0.000 0.530 62 S N 6.879 122.558 115.700 -0.036 0.000 2.593 62 S HA 0.689 5.156 4.470 -0.005 0.000 0.297 62 S C -0.076 174.503 174.600 -0.035 0.000 1.112 62 S CA -0.578 57.602 58.200 -0.034 0.000 1.043 62 S CB 1.963 65.148 63.200 -0.024 0.000 1.054 62 S HN 0.349 nan 8.310 nan 0.000 0.516 63 I N 2.278 122.830 120.570 -0.031 0.000 2.378 63 I HA 0.303 4.470 4.170 -0.005 0.000 0.291 63 I C 0.587 176.696 176.117 -0.014 0.000 0.992 63 I CA -0.537 60.750 61.300 -0.022 0.000 1.154 63 I CB 1.768 39.759 38.000 -0.016 0.000 1.315 63 I HN 0.640 nan 8.210 nan 0.000 0.448 64 S N 2.575 118.268 115.700 -0.011 0.000 2.585 64 S HA 0.113 4.579 4.470 -0.005 0.000 0.273 64 S C 0.485 175.099 174.600 0.023 0.000 1.339 64 S CA -0.405 57.792 58.200 -0.005 0.000 1.028 64 S CB 1.288 64.476 63.200 -0.020 0.000 0.906 64 S HN 0.597 nan 8.310 nan 0.000 0.528 65 D N 0.871 121.281 120.400 0.017 0.000 2.183 65 D HA 0.113 4.750 4.640 -0.005 0.000 0.203 65 D C 1.001 177.327 176.300 0.044 0.000 0.969 65 D CA 1.665 55.678 54.000 0.022 0.000 0.842 65 D CB 0.028 40.832 40.800 0.007 0.000 0.957 65 D HN 0.871 nan 8.370 nan 0.000 0.484 66 T N -4.274 110.319 114.554 0.066 0.000 2.816 66 T HA 0.257 4.604 4.350 -0.005 0.000 0.299 66 T C 0.511 175.340 174.700 0.216 0.000 1.230 66 T CA -0.761 61.402 62.100 0.105 0.000 1.007 66 T CB 0.467 69.363 68.868 0.046 0.000 1.289 66 T HN -0.283 nan 8.240 nan 0.000 0.508 67 F N 1.287 121.211 119.950 -0.044 0.000 2.171 67 F HA 0.067 4.590 4.527 -0.006 0.000 0.300 67 F C 2.425 178.154 175.800 -0.119 0.000 1.090 67 F CA 1.358 59.317 58.000 -0.068 0.000 1.293 67 F CB -0.920 38.036 39.000 -0.074 0.000 1.013 67 F HN 0.755 nan 8.300 nan 0.000 0.486 68 E N -0.599 119.649 120.200 0.080 0.000 2.110 68 E HA -0.176 4.171 4.350 -0.005 0.000 0.193 68 E C 1.887 178.449 176.600 -0.064 0.000 0.988 68 E CA 1.586 57.967 56.400 -0.033 0.000 0.804 68 E CB -0.469 29.217 29.700 -0.024 0.000 0.745 68 E HN 0.352 nan 8.360 nan 0.000 0.458 69 S N 0.531 116.210 115.700 -0.036 0.000 2.605 69 S HA 0.003 4.469 4.470 -0.005 0.000 0.217 69 S C 0.273 174.823 174.600 -0.084 0.000 0.958 69 S CA -0.419 57.748 58.200 -0.055 0.000 0.919 69 S CB 0.032 63.214 63.200 -0.030 0.000 0.780 69 S HN -0.002 nan 8.310 nan 0.000 0.507 70 D N 2.557 122.888 120.400 -0.115 0.000 2.389 70 D HA 0.242 4.879 4.640 -0.005 0.000 0.263 70 D C -0.573 175.591 176.300 -0.228 0.000 1.255 70 D CA 0.577 54.475 54.000 -0.170 0.000 0.914 70 D CB 0.492 41.152 40.800 -0.232 0.000 1.116 70 D HN 0.214 nan 8.370 nan 0.000 0.502 71 S N 4.923 120.508 115.700 -0.191 0.000 2.317 71 S HA 0.305 4.772 4.470 -0.005 0.000 0.144 71 S C -2.733 171.772 174.600 -0.158 0.000 1.660 71 S CA -1.136 56.944 58.200 -0.200 0.000 1.273 71 S CB 0.428 63.545 63.200 -0.139 0.000 1.330 71 S HN 0.318 nan 8.310 nan 0.000 0.395 72 P HA 0.266 nan 4.420 nan 0.000 0.271 72 P C -0.451 176.820 177.300 -0.049 0.000 1.216 72 P CA -0.353 62.692 63.100 -0.092 0.000 0.771 72 P CB 0.411 32.064 31.700 -0.077 0.000 0.864 73 N N 1.890 120.585 118.700 -0.008 0.000 2.482 73 N HA 0.069 4.806 4.740 -0.005 0.000 0.260 73 N C 1.447 176.986 175.510 0.048 0.000 1.236 73 N CA -0.283 52.776 53.050 0.015 0.000 0.938 73 N CB 0.448 38.947 38.487 0.020 0.000 1.128 73 N HN 0.422 nan 8.380 nan 0.000 0.448 74 R N 0.727 121.260 120.500 0.055 0.000 2.103 74 R HA -0.183 4.154 4.340 -0.005 0.000 0.242 74 R C 0.448 176.801 176.300 0.088 0.000 1.142 74 R CA 1.909 58.055 56.100 0.078 0.000 0.960 74 R CB -0.101 30.242 30.300 0.071 0.000 0.858 74 R HN 0.676 nan 8.270 nan 0.000 0.439 75 D N -0.620 119.828 120.400 0.081 0.000 2.378 75 D HA -0.160 4.476 4.640 -0.005 0.000 0.227 75 D C 1.538 177.914 176.300 0.126 0.000 1.012 75 D CA 0.646 54.703 54.000 0.096 0.000 0.905 75 D CB -0.147 40.702 40.800 0.081 0.000 0.895 75 D HN 0.306 nan 8.370 nan 0.000 0.532 76 M N -0.217 119.460 119.600 0.128 0.000 2.428 76 M HA 0.214 4.691 4.480 -0.005 0.000 0.239 76 M C -0.376 176.063 176.300 0.231 0.000 1.121 76 M CA 0.064 55.469 55.300 0.175 0.000 1.019 76 M CB 0.420 33.095 32.600 0.124 0.000 1.485 76 M HN -0.100 nan 8.290 nan 0.000 0.484 77 L N 2.095 123.414 121.223 0.159 0.000 2.295 77 L HA 0.453 4.790 4.340 -0.005 0.000 0.281 77 L C -2.367 174.530 176.870 0.044 0.000 1.018 77 L CA -2.041 52.867 54.840 0.114 0.000 0.841 77 L CB 0.883 43.020 42.059 0.129 0.000 1.218 77 L HN -0.111 nan 8.230 nan 0.000 0.424 78 P HA 0.081 nan 4.420 nan 0.000 0.269 78 P C -0.737 176.526 177.300 -0.063 0.000 1.209 78 P CA -0.215 62.809 63.100 -0.126 0.000 0.776 78 P CB 0.723 32.200 31.700 -0.372 0.000 0.876 79 C N 1.957 121.261 119.300 0.005 0.000 2.719 79 C HA 0.417 4.873 4.460 -0.005 0.000 0.327 79 C C -0.185 174.865 174.990 0.099 0.000 1.238 79 C CA -0.483 58.598 59.018 0.105 0.000 1.727 79 C CB 0.559 28.394 27.740 0.158 0.000 2.256 79 C HN 0.499 nan 8.230 nan 0.000 0.489 80 Y N 1.317 121.688 120.300 0.119 0.000 2.597 80 Y HA 0.194 4.741 4.550 -0.005 0.000 0.336 80 Y C 1.135 177.117 175.900 0.136 0.000 1.216 80 Y CA 1.038 59.215 58.100 0.128 0.000 1.463 80 Y CB 0.519 39.027 38.460 0.080 0.000 1.303 80 Y HN 0.611 nan 8.280 nan 0.000 0.576 81 S N 2.117 117.991 115.700 0.289 0.000 2.578 81 S HA 0.642 5.109 4.470 -0.005 0.000 0.283 81 S C -0.957 173.775 174.600 0.220 0.000 1.195 81 S CA -0.769 57.564 58.200 0.221 0.000 1.050 81 S CB 1.647 64.961 63.200 0.190 0.000 1.012 81 S HN 0.469 nan 8.310 nan 0.000 0.511 82 V N 1.385 121.384 119.914 0.141 0.000 2.932 82 V HA 0.848 4.965 4.120 -0.005 0.000 0.307 82 V C -1.473 174.629 176.094 0.014 0.000 1.147 82 V CA -0.477 61.878 62.300 0.091 0.000 0.951 82 V CB 1.772 33.661 31.823 0.111 0.000 1.031 82 V HN 1.053 nan 8.190 nan 0.000 0.426 83 A N 6.056 128.833 122.820 -0.071 0.000 2.374 83 A HA 0.863 5.180 4.320 -0.005 0.000 0.305 83 A C -0.701 176.724 177.584 -0.265 0.000 1.053 83 A CA -0.821 51.131 52.037 -0.142 0.000 0.726 83 A CB 1.561 20.467 19.000 -0.157 0.000 1.229 83 A HN 0.965 nan 8.150 nan 0.000 0.431 84 R N 3.070 123.363 120.500 -0.345 0.000 2.255 84 R HA 0.620 4.957 4.340 -0.005 0.000 0.326 84 R C -1.397 174.684 176.300 -0.366 0.000 0.986 84 R CA -0.362 55.379 56.100 -0.599 0.000 0.847 84 R CB 0.418 30.276 30.300 -0.738 0.000 1.111 84 R HN 0.688 nan 8.270 nan 0.000 0.452 85 I N 7.064 127.433 120.570 -0.335 0.000 2.339 85 I HA 0.338 4.504 4.170 -0.005 0.000 0.290 85 I C -2.117 173.884 176.117 -0.193 0.000 0.994 85 I CA -2.769 58.393 61.300 -0.229 0.000 1.191 85 I CB 2.035 39.905 38.000 -0.217 0.000 1.343 85 I HN 0.431 nan 8.210 nan 0.000 0.458 86 P HA 0.257 nan 4.420 nan 0.000 0.271 86 P C -0.744 176.485 177.300 -0.118 0.000 1.220 86 P CA -0.004 63.033 63.100 -0.105 0.000 0.768 86 P CB 0.627 32.281 31.700 -0.077 0.000 0.848 87 L N 4.923 126.089 121.223 -0.095 0.000 2.331 87 L HA 0.541 4.878 4.340 -0.005 0.000 0.268 87 L C -2.032 174.829 176.870 -0.016 0.000 1.015 87 L CA -2.695 52.039 54.840 -0.177 0.000 0.807 87 L CB 0.584 42.464 42.059 -0.298 0.000 1.293 87 L HN 0.151 nan 8.230 nan 0.000 0.451 88 P HA -0.024 nan 4.420 nan 0.000 0.262 88 P C -0.833 176.668 177.300 0.334 0.000 1.182 88 P CA -0.015 63.201 63.100 0.194 0.000 0.761 88 P CB 0.173 32.045 31.700 0.286 0.000 0.795 89 N N 3.328 122.133 118.700 0.176 0.000 2.454 89 N HA 0.044 4.781 4.740 -0.005 0.000 0.260 89 N C -0.641 174.934 175.510 0.108 0.000 1.218 89 N CA 0.630 53.758 53.050 0.130 0.000 0.904 89 N CB 0.018 38.546 38.487 0.068 0.000 1.065 89 N HN 0.255 nan 8.380 nan 0.000 0.462 100 L N 6.006 127.165 121.223 -0.106 0.000 2.325 100 L HA 0.727 5.064 4.340 -0.005 0.000 0.278 100 L C -0.540 176.225 176.870 -0.174 0.000 1.023 100 L CA -0.588 54.155 54.840 -0.161 0.000 0.811 100 L CB 1.805 43.726 42.059 -0.230 0.000 1.249 100 L HN 0.510 nan 8.230 nan 0.000 0.431 101 M N 1.090 120.586 119.600 -0.173 0.000 2.518 101 M HA 0.339 4.816 4.480 -0.005 0.000 0.300 101 M C -1.423 174.795 176.300 -0.137 0.000 1.175 101 M CA -0.406 54.823 55.300 -0.118 0.000 0.890 101 M CB 2.455 35.045 32.600 -0.017 0.000 1.710 101 M HN 0.369 nan 8.290 nan 0.000 0.453 102 W N 1.786 123.089 121.300 0.006 0.000 2.253 102 W HA 0.215 4.872 4.660 -0.005 0.000 0.322 102 W C 0.405 176.933 176.519 0.015 0.000 1.342 102 W CA 0.153 57.502 57.345 0.008 0.000 1.218 102 W CB 0.325 29.787 29.460 0.003 0.000 1.205 102 W HN 0.495 nan 8.180 nan 0.000 0.551 103 E N 2.694 123.070 120.200 0.293 0.000 2.145 103 E HA 0.531 4.878 4.350 -0.005 0.000 0.270 103 E C -0.764 175.941 176.600 0.174 0.000 0.906 103 E CA -0.794 55.714 56.400 0.181 0.000 0.761 103 E CB 1.056 30.829 29.700 0.120 0.000 1.116 103 E HN 0.487 nan 8.360 nan 0.000 0.408 104 A N 4.042 126.943 122.820 0.134 0.000 2.404 104 A HA 0.275 4.592 4.320 -0.005 0.000 0.273 104 A C 0.490 178.130 177.584 0.094 0.000 1.144 104 A CA -0.357 51.740 52.037 0.101 0.000 0.806 104 A CB 0.781 19.837 19.000 0.093 0.000 1.080 104 A HN 0.559 nan 8.150 nan 0.000 0.509 105 V N 2.178 122.139 119.914 0.079 0.000 2.908 105 V HA 0.120 4.237 4.120 -0.005 0.000 0.240 105 V C 1.215 177.344 176.094 0.058 0.000 1.117 105 V CA 1.770 64.112 62.300 0.071 0.000 1.133 105 V CB -0.008 31.854 31.823 0.067 0.000 0.857 105 V HN 1.012 nan 8.190 nan 0.000 0.478 106 T N -0.955 113.624 114.554 0.042 0.000 2.896 106 T HA 0.738 5.084 4.350 -0.005 0.000 0.297 106 T C -1.437 173.268 174.700 0.009 0.000 1.108 106 T CA -0.561 61.553 62.100 0.024 0.000 1.004 106 T CB 2.495 71.367 68.868 0.007 0.000 1.159 106 T HN 0.097 nan 8.240 nan 0.000 0.499 107 L N 0.776 121.990 121.223 -0.015 0.000 2.410 107 L HA 0.723 5.059 4.340 -0.005 0.000 0.270 107 L C -1.129 175.668 176.870 -0.120 0.000 0.983 107 L CA -0.541 54.265 54.840 -0.057 0.000 0.822 107 L CB 1.906 43.947 42.059 -0.029 0.000 1.285 107 L HN 0.791 nan 8.230 nan 0.000 0.409 108 K N 2.983 123.300 120.400 -0.139 0.000 2.244 108 K HA 0.720 5.037 4.320 -0.005 0.000 0.260 108 K C -1.065 175.391 176.600 -0.240 0.000 0.951 108 K CA -0.645 55.563 56.287 -0.131 0.000 0.826 108 K CB 2.000 34.505 32.500 0.008 0.000 1.108 108 K HN 0.683 nan 8.250 nan 0.000 0.433 109 T N 1.913 116.284 114.554 -0.306 0.000 2.932 109 T HA 0.331 4.678 4.350 -0.005 0.000 0.318 109 T C -2.100 172.414 174.700 -0.310 0.000 1.265 109 T CA -0.691 61.119 62.100 -0.483 0.000 1.036 109 T CB 1.136 69.338 68.868 -1.111 0.000 1.209 109 T HN 0.820 nan 8.240 nan 0.000 0.484 110 E N 1.652 121.740 120.200 -0.187 0.000 2.401 110 E HA 0.538 4.885 4.350 -0.005 0.000 0.280 110 E C -1.596 174.965 176.600 -0.065 0.000 1.039 110 E CA -1.047 55.275 56.400 -0.131 0.000 0.814 110 E CB 1.039 30.694 29.700 -0.074 0.000 1.275 110 E HN 0.377 nan 8.360 nan 0.000 0.448 111 V N 2.041 121.923 119.914 -0.054 0.000 2.572 111 V HA 0.175 4.292 4.120 -0.005 0.000 0.291 111 V C 0.188 176.286 176.094 0.006 0.000 1.039 111 V CA 0.031 62.330 62.300 -0.001 0.000 1.055 111 V CB 0.181 32.002 31.823 -0.005 0.000 0.969 111 V HN 0.458 nan 8.190 nan 0.000 0.482 112 I N 3.794 124.383 120.570 0.032 0.000 2.336 112 I HA 0.641 4.808 4.170 -0.005 0.000 0.292 112 I C 0.990 177.084 176.117 -0.039 0.000 0.991 112 I CA 0.214 61.512 61.300 -0.002 0.000 1.227 112 I CB 1.290 39.289 38.000 -0.002 0.000 1.366 112 I HN 0.842 nan 8.210 nan 0.000 0.466 113 G N 3.945 112.714 108.800 -0.051 0.000 2.164 113 G HA2 -0.214 3.743 3.960 -0.005 0.000 0.212 113 G HA3 -0.214 3.743 3.960 -0.005 0.000 0.212 113 G C 0.656 175.531 174.900 -0.042 0.000 1.031 113 G CA 0.097 45.165 45.100 -0.053 0.000 0.730 113 G HN 0.779 nan 8.290 nan 0.000 0.501 114 V N -1.736 118.155 119.914 -0.038 0.000 2.469 114 V HA -0.126 3.991 4.120 -0.005 0.000 0.251 114 V C 2.764 178.838 176.094 -0.033 0.000 1.064 114 V CA 3.101 65.379 62.300 -0.036 0.000 1.066 114 V CB -1.271 30.523 31.823 -0.049 0.000 0.667 114 V HN 1.152 nan 8.190 nan 0.000 0.461 115 T N -0.459 114.077 114.554 -0.031 0.000 3.035 115 T HA -0.105 4.242 4.350 -0.005 0.000 0.268 115 T C 1.961 176.649 174.700 -0.020 0.000 1.109 115 T CA 1.360 63.446 62.100 -0.022 0.000 1.119 115 T CB -0.633 68.224 68.868 -0.018 0.000 0.900 115 T HN 0.872 nan 8.240 nan 0.000 0.503 116 S N 2.202 117.884 115.700 -0.030 0.000 2.440 116 S HA -0.003 4.464 4.470 -0.005 0.000 0.238 116 S C 1.890 176.463 174.600 -0.045 0.000 1.010 116 S CA 0.667 58.845 58.200 -0.037 0.000 0.972 116 S CB -1.059 62.112 63.200 -0.048 0.000 0.774 116 S HN 0.609 nan 8.310 nan 0.000 0.501 117 L N -0.139 121.063 121.223 -0.035 0.000 2.622 117 L HA 0.174 4.510 4.340 -0.005 0.000 0.233 117 L C 2.281 179.144 176.870 -0.011 0.000 1.156 117 L CA 0.611 55.437 54.840 -0.022 0.000 0.866 117 L CB -0.654 41.401 42.059 -0.006 0.000 0.980 117 L HN 0.373 nan 8.230 nan 0.000 0.448 118 M N -0.643 118.949 119.600 -0.013 0.000 2.561 118 M HA -0.000 4.477 4.480 -0.005 0.000 0.238 118 M C 0.648 176.940 176.300 -0.014 0.000 1.131 118 M CA 0.108 55.410 55.300 0.003 0.000 1.046 118 M CB -0.101 32.510 32.600 0.018 0.000 1.532 118 M HN 0.125 nan 8.290 nan 0.000 0.497 119 N N 1.391 120.039 118.700 -0.086 0.000 2.406 119 N HA 0.017 4.754 4.740 -0.005 0.000 0.269 119 N C -0.345 174.989 175.510 -0.293 0.000 1.210 119 N CA 0.261 53.131 53.050 -0.300 0.000 0.966 119 N CB 0.791 39.080 38.487 -0.330 0.000 1.293 119 N HN -0.029 nan 8.380 nan 0.000 0.491 120 V N 4.088 123.867 119.914 -0.224 0.000 3.121 120 V HA 0.114 4.231 4.120 -0.005 0.000 0.344 120 V C 0.187 176.289 176.094 0.015 0.000 1.390 120 V CA -0.001 62.278 62.300 -0.035 0.000 1.177 120 V CB -0.779 31.065 31.823 0.036 0.000 1.163 120 V HN 0.800 nan 8.190 nan 0.000 0.484 121 H N -2.767 116.337 119.070 0.056 0.000 3.078 121 H HA 0.442 4.994 4.556 -0.006 0.000 0.263 121 H C 0.698 176.054 175.328 0.048 0.000 1.177 121 H CA 0.203 56.276 56.048 0.042 0.000 1.128 121 H CB 0.341 30.116 29.762 0.022 0.000 1.623 121 H HN 0.209 nan 8.280 nan 0.000 0.592 122 S N 1.572 117.258 115.700 -0.023 0.000 2.528 122 S HA 0.167 4.634 4.470 -0.005 0.000 0.303 122 S C 0.166 174.845 174.600 0.132 0.000 1.123 122 S CA -0.621 57.596 58.200 0.028 0.000 1.138 122 S CB -0.532 62.611 63.200 -0.096 0.000 0.984 122 S HN 0.706 nan 8.310 nan 0.000 0.474 123 N N 2.755 121.529 118.700 0.124 0.000 2.716 123 N HA -0.154 4.583 4.740 -0.005 0.000 0.250 123 N C 0.211 175.842 175.510 0.202 0.000 1.033 123 N CA 0.557 53.690 53.050 0.137 0.000 0.727 123 N CB -0.936 37.618 38.487 0.112 0.000 0.950 123 N HN 0.707 nan 8.380 nan 0.000 0.541 124 G N 0.335 109.229 108.800 0.158 0.000 2.434 124 G HA2 0.354 4.311 3.960 -0.005 0.000 0.330 124 G HA3 0.354 4.311 3.960 -0.005 0.000 0.330 124 G C -0.526 174.330 174.900 -0.073 0.000 1.155 124 G CA -0.463 44.649 45.100 0.021 0.000 0.917 124 G HN 0.416 nan 8.290 nan 0.000 0.493 125 Q N 0.372 120.073 119.800 -0.166 0.000 2.296 125 Q HA 0.480 4.817 4.340 -0.005 0.000 0.262 125 Q C 0.514 176.459 176.000 -0.092 0.000 0.981 125 Q CA -0.563 55.167 55.803 -0.122 0.000 0.905 125 Q CB 0.749 29.398 28.738 -0.148 0.000 1.186 125 Q HN 0.672 nan 8.270 nan 0.000 0.399 126 A N 3.102 125.878 122.820 -0.073 0.000 2.498 126 A HA 0.064 4.381 4.320 -0.005 0.000 0.239 126 A C 1.247 178.758 177.584 -0.120 0.000 1.068 126 A CA 0.292 52.275 52.037 -0.091 0.000 0.766 126 A CB 0.272 19.229 19.000 -0.071 0.000 1.003 126 A HN 1.005 nan 8.150 nan 0.000 0.497 127 T N -0.014 114.418 114.554 -0.202 0.000 2.788 127 T HA 0.026 4.373 4.350 -0.005 0.000 0.268 127 T C 0.641 175.251 174.700 -0.151 0.000 1.044 127 T CA 1.852 63.824 62.100 -0.213 0.000 1.139 127 T CB -0.669 68.017 68.868 -0.304 0.000 0.867 127 T HN 1.239 nan 8.240 nan 0.000 0.454 128 H N -2.349 116.719 119.070 -0.004 0.000 2.887 128 H HA 0.566 5.118 4.556 -0.006 0.000 0.290 128 H C -1.838 173.489 175.328 -0.002 0.000 1.429 128 H CA -1.380 54.666 56.048 -0.004 0.000 1.137 128 H CB -0.321 29.441 29.762 -0.002 0.000 1.824 128 H HN -0.170 nan 8.280 nan 0.000 0.520 129 D N 1.363 121.903 120.400 0.234 0.000 2.520 129 D HA 0.057 4.693 4.640 -0.005 0.000 0.243 129 D C 0.275 176.692 176.300 0.194 0.000 1.160 129 D CA 1.011 55.098 54.000 0.145 0.000 0.877 129 D CB -0.048 40.802 40.800 0.084 0.000 1.150 129 D HN 0.644 nan 8.370 nan 0.000 0.494 130 N N 0.335 119.094 118.700 0.099 0.000 2.936 130 N HA -0.138 4.598 4.740 -0.005 0.000 0.236 130 N C 0.756 176.304 175.510 0.064 0.000 0.930 130 N CA 1.307 54.404 53.050 0.079 0.000 0.966 130 N CB -1.346 37.191 38.487 0.083 0.000 1.090 130 N HN 0.546 nan 8.380 nan 0.000 0.592 131 G N -0.224 108.572 108.800 -0.007 0.000 2.616 131 G HA2 0.615 4.571 3.960 -0.005 0.000 0.268 131 G HA3 0.615 4.571 3.960 -0.005 0.000 0.268 131 G C 0.423 175.242 174.900 -0.136 0.000 1.213 131 G CA 0.330 45.298 45.100 -0.221 0.000 0.926 131 G HN 0.417 nan 8.290 nan 0.000 0.523 132 A N -0.888 121.857 122.820 -0.125 0.000 2.327 132 A HA 0.663 4.980 4.320 -0.005 0.000 0.255 132 A C 1.083 178.632 177.584 -0.059 0.000 1.099 132 A CA 0.299 52.308 52.037 -0.047 0.000 0.801 132 A CB -0.129 18.863 19.000 -0.012 0.000 1.062 132 A HN 1.441 nan 8.150 nan 0.000 0.496 133 G N -0.046 108.752 108.800 -0.003 0.000 2.491 133 G HA2 0.396 4.353 3.960 -0.005 0.000 0.242 133 G HA3 0.396 4.353 3.960 -0.005 0.000 0.242 133 G C -0.090 174.807 174.900 -0.005 0.000 1.266 133 G CA -0.467 44.635 45.100 0.003 0.000 0.844 133 G HN 0.741 nan 8.290 nan 0.000 0.571 134 K N 2.381 122.763 120.400 -0.030 0.000 2.401 134 K HA 0.156 4.473 4.320 -0.005 0.000 0.278 134 K C -1.780 174.846 176.600 0.043 0.000 1.018 134 K CA -0.812 55.461 56.287 -0.023 0.000 0.981 134 K CB 0.817 33.278 32.500 -0.066 0.000 0.933 134 K HN 0.369 nan 8.250 nan 0.000 0.477 135 P HA 0.092 nan 4.420 nan 0.000 0.279 135 P C -0.470 176.901 177.300 0.119 0.000 1.276 135 P CA -0.594 62.563 63.100 0.094 0.000 0.801 135 P CB 0.550 32.283 31.700 0.055 0.000 1.127 136 V N 1.802 121.806 119.914 0.150 0.000 2.599 136 V HA 0.067 4.184 4.120 -0.005 0.000 0.300 136 V C 0.821 176.971 176.094 0.092 0.000 1.034 136 V CA 0.999 63.386 62.300 0.145 0.000 1.115 136 V CB -0.714 31.185 31.823 0.126 0.000 0.934 136 V HN 0.755 nan 8.190 nan 0.000 0.485 137 Q N 3.956 123.804 119.800 0.080 0.000 2.804 137 Q HA 0.683 5.019 4.340 -0.005 0.000 0.302 137 Q C -0.177 175.859 176.000 0.060 0.000 0.885 137 Q CA -0.455 55.387 55.803 0.066 0.000 0.759 137 Q CB 1.893 30.656 28.738 0.042 0.000 1.465 137 Q HN 1.302 nan 8.270 nan 0.000 0.432 138 G N 0.514 109.353 108.800 0.065 0.000 2.582 138 G HA2 -0.091 3.866 3.960 -0.005 0.000 0.222 138 G HA3 -0.091 3.866 3.960 -0.005 0.000 0.222 138 G C -0.234 174.745 174.900 0.132 0.000 1.311 138 G CA -0.245 44.895 45.100 0.065 0.000 0.915 138 G HN 1.543 nan 8.290 nan 0.000 0.528 139 T N -1.149 113.506 114.554 0.167 0.000 2.934 139 T HA 0.544 4.890 4.350 -0.005 0.000 0.306 139 T C 0.651 175.527 174.700 0.293 0.000 1.042 139 T CA 1.199 63.438 62.100 0.232 0.000 1.145 139 T CB 0.553 69.570 68.868 0.249 0.000 0.982 139 T HN 2.310 nan 8.240 nan 0.000 0.544 140 S N 3.094 118.919 115.700 0.208 0.000 2.568 140 S HA 0.759 5.225 4.470 -0.005 0.000 0.293 140 S C -1.270 173.417 174.600 0.146 0.000 1.089 140 S CA -1.064 57.221 58.200 0.141 0.000 0.945 140 S CB 1.662 64.972 63.200 0.183 0.000 1.077 140 S HN 0.792 nan 8.310 nan 0.000 0.485 141 F N 2.425 122.238 119.950 -0.228 0.000 2.579 141 F HA 0.473 4.996 4.527 -0.006 0.000 0.325 141 F C -0.978 174.639 175.800 -0.305 0.000 1.162 141 F CA -0.525 57.370 58.000 -0.177 0.000 0.946 141 F CB 1.384 40.268 39.000 -0.194 0.000 1.211 141 F HN 0.770 nan 8.300 nan 0.000 0.447 142 H N 7.140 125.992 119.070 -0.364 0.000 2.539 142 H HA 0.415 4.967 4.556 -0.005 0.000 0.332 142 H C -1.513 173.580 175.328 -0.392 0.000 1.031 142 H CA -0.423 55.474 56.048 -0.251 0.000 1.206 142 H CB 2.031 31.762 29.762 -0.051 0.000 1.446 142 H HN 0.672 nan 8.280 nan 0.000 0.496 143 F N 5.273 125.021 119.950 -0.337 0.000 2.608 143 F HA 0.501 5.025 4.527 -0.005 0.000 0.309 143 F C -1.986 173.899 175.800 0.142 0.000 1.103 143 F CA -1.010 56.811 58.000 -0.297 0.000 0.954 143 F CB 1.452 40.145 39.000 -0.512 0.000 1.267 143 F HN 0.374 nan 8.300 nan 0.000 0.444 144 F N 2.077 121.531 119.950 -0.826 0.000 2.654 144 F HA 0.839 5.363 4.527 -0.006 0.000 0.308 144 F C -1.345 174.136 175.800 -0.530 0.000 1.108 144 F CA -0.856 56.855 58.000 -0.483 0.000 0.957 144 F CB 1.477 40.396 39.000 -0.136 0.000 1.309 144 F HN 0.564 nan 8.300 nan 0.000 0.446 145 S N 0.785 116.553 115.700 0.113 0.000 2.556 145 S HA 0.891 5.358 4.470 -0.005 0.000 0.271 145 S C -1.966 172.838 174.600 0.339 0.000 1.135 145 S CA -0.793 57.535 58.200 0.212 0.000 0.858 145 S CB 1.744 65.052 63.200 0.180 0.000 1.114 145 S HN 0.937 nan 8.310 nan 0.000 0.468 146 V N 1.048 121.143 119.914 0.302 0.000 2.577 146 V HA 0.902 5.019 4.120 -0.005 0.000 0.303 146 V C 0.477 176.677 176.094 0.176 0.000 1.042 146 V CA 0.138 62.573 62.300 0.225 0.000 0.872 146 V CB 1.438 33.408 31.823 0.245 0.000 0.998 146 V HN 1.378 nan 8.190 nan 0.000 0.423 147 G N 1.975 110.867 108.800 0.153 0.000 2.695 147 G HA2 0.555 4.512 3.960 -0.005 0.000 0.290 147 G HA3 0.555 4.512 3.960 -0.005 0.000 0.290 147 G C 0.393 175.378 174.900 0.142 0.000 1.410 147 G CA 0.030 45.205 45.100 0.125 0.000 0.844 147 G HN 0.922 nan 8.290 nan 0.000 0.478 148 G N -1.054 107.808 108.800 0.103 0.000 3.088 148 G HA2 0.467 4.424 3.960 -0.005 0.000 0.212 148 G HA3 0.467 4.424 3.960 -0.005 0.000 0.212 148 G C 0.348 175.303 174.900 0.092 0.000 1.173 148 G CA 0.720 45.892 45.100 0.120 0.000 0.779 148 G HN 0.917 nan 8.290 nan 0.000 0.540 149 E N -2.097 118.069 120.200 -0.056 0.000 2.432 149 E HA 0.566 4.912 4.350 -0.005 0.000 0.279 149 E C -0.765 175.266 176.600 -0.950 0.000 1.099 149 E CA -1.154 54.966 56.400 -0.467 0.000 0.859 149 E CB 0.336 29.872 29.700 -0.273 0.000 1.402 149 E HN 0.076 nan 8.360 nan 0.000 0.451 150 A N 1.076 123.101 122.820 -1.324 0.000 2.540 150 A HA 0.259 4.575 4.320 -0.005 0.000 0.239 150 A C 0.087 177.476 177.584 -0.326 0.000 1.061 150 A CA -0.314 51.187 52.037 -0.893 0.000 0.758 150 A CB -0.083 18.574 19.000 -0.571 0.000 0.991 150 A HN 0.518 nan 8.150 nan 0.000 0.502 151 L N 1.981 123.090 121.223 -0.190 0.000 2.499 151 L HA 0.148 4.485 4.340 -0.005 0.000 0.273 151 L C 0.324 177.090 176.870 -0.173 0.000 1.195 151 L CA 0.877 55.649 54.840 -0.113 0.000 0.882 151 L CB 0.094 42.117 42.059 -0.061 0.000 1.133 151 L HN 0.739 nan 8.230 nan 0.000 0.483 152 E N 5.492 125.604 120.200 -0.146 0.000 2.227 152 E HA 0.483 4.830 4.350 -0.005 0.000 0.282 152 E C -1.026 175.395 176.600 -0.299 0.000 1.015 152 E CA -0.390 55.878 56.400 -0.221 0.000 0.823 152 E CB 1.237 30.855 29.700 -0.137 0.000 1.081 152 E HN 0.544 nan 8.360 nan 0.000 0.396 153 L N 2.413 123.406 121.223 -0.384 0.000 2.342 153 L HA 0.438 4.774 4.340 -0.005 0.000 0.271 153 L C -0.464 176.367 176.870 -0.065 0.000 1.008 153 L CA -1.037 53.618 54.840 -0.308 0.000 0.818 153 L CB 1.722 43.445 42.059 -0.559 0.000 1.296 153 L HN 0.408 nan 8.230 nan 0.000 0.427 154 Q N 0.978 120.836 119.800 0.096 0.000 2.340 154 Q HA 0.600 4.937 4.340 -0.005 0.000 0.268 154 Q C -0.556 175.607 176.000 0.272 0.000 1.031 154 Q CA -0.394 55.518 55.803 0.182 0.000 0.804 154 Q CB 2.200 30.970 28.738 0.054 0.000 1.286 154 Q HN 0.683 nan 8.270 nan 0.000 0.448 155 G N 1.851 110.759 108.800 0.180 0.000 2.372 155 G HA2 0.585 4.542 3.960 -0.005 0.000 0.283 155 G HA3 0.585 4.542 3.960 -0.005 0.000 0.283 155 G C -1.167 173.631 174.900 -0.169 0.000 1.177 155 G CA -0.354 44.535 45.100 -0.351 0.000 0.842 155 G HN 0.507 nan 8.290 nan 0.000 0.503 156 V N 3.210 122.986 119.914 -0.231 0.000 2.668 156 V HA 0.411 4.528 4.120 -0.005 0.000 0.304 156 V C -0.274 175.741 176.094 -0.133 0.000 1.071 156 V CA -0.614 61.621 62.300 -0.108 0.000 0.894 156 V CB 1.725 33.522 31.823 -0.042 0.000 1.008 156 V HN 0.660 nan 8.190 nan 0.000 0.425 157 L N 3.562 124.746 121.223 -0.066 0.000 2.329 157 L HA 0.488 4.825 4.340 -0.005 0.000 0.279 157 L C 0.816 177.723 176.870 0.062 0.000 1.014 157 L CA -0.488 54.348 54.840 -0.007 0.000 0.814 157 L CB 1.722 43.791 42.059 0.017 0.000 1.257 157 L HN 0.678 nan 8.230 nan 0.000 0.424 158 F N 2.053 121.971 119.950 -0.053 0.000 2.134 158 F HA -0.101 4.423 4.527 -0.005 0.000 0.299 158 F C 1.062 176.801 175.800 -0.100 0.000 1.097 158 F CA 1.229 59.190 58.000 -0.065 0.000 1.264 158 F CB 0.194 39.136 39.000 -0.095 0.000 1.001 158 F HN 0.609 nan 8.300 nan 0.000 0.479 159 N N -0.670 117.967 118.700 -0.104 0.000 2.519 159 N HA 0.045 4.781 4.740 -0.005 0.000 0.286 159 N C 0.133 175.579 175.510 -0.107 0.000 1.079 159 N CA -0.609 52.275 53.050 -0.275 0.000 0.878 159 N CB 0.426 38.499 38.487 -0.690 0.000 1.375 159 N HN 0.236 nan 8.380 nan 0.000 0.514 160 Y N 3.002 123.257 120.300 -0.076 0.000 2.497 160 Y HA 0.170 4.717 4.550 -0.005 0.000 0.292 160 Y C 1.037 176.916 175.900 -0.034 0.000 1.137 160 Y CA 0.936 59.019 58.100 -0.028 0.000 1.285 160 Y CB 0.058 38.521 38.460 0.006 0.000 0.991 160 Y HN 0.442 nan 8.280 nan 0.000 0.556 161 R N 0.420 120.497 120.500 -0.704 0.000 2.310 161 R HA 0.104 4.440 4.340 -0.005 0.000 0.202 161 R C 0.164 176.244 176.300 -0.367 0.000 0.933 161 R CA 0.364 56.102 56.100 -0.602 0.000 1.054 161 R CB -0.158 29.784 30.300 -0.597 0.000 0.985 161 R HN 0.176 nan 8.270 nan 0.000 0.489 162 T N 2.116 116.449 114.554 -0.368 0.000 2.871 162 T HA -0.049 4.298 4.350 -0.005 0.000 0.296 162 T C 0.160 174.529 174.700 -0.551 0.000 0.998 162 T CA 0.488 62.288 62.100 -0.500 0.000 1.162 162 T CB 0.699 69.161 68.868 -0.678 0.000 0.947 162 T HN 0.068 nan 8.240 nan 0.000 0.536 163 K N 4.057 124.156 120.400 -0.502 0.000 2.263 163 K HA 0.182 4.498 4.320 -0.005 0.000 0.282 163 K C -0.949 175.297 176.600 -0.591 0.000 1.089 163 K CA -0.475 55.551 56.287 -0.436 0.000 0.907 163 K CB 0.241 32.584 32.500 -0.263 0.000 1.148 163 K HN 0.498 nan 8.250 nan 0.000 0.470 164 Y N 4.880 124.819 120.300 -0.601 0.000 2.309 164 Y HA 0.203 4.750 4.550 -0.005 0.000 0.327 164 Y C -1.631 173.957 175.900 -0.519 0.000 1.172 164 Y CA -1.886 55.821 58.100 -0.654 0.000 1.280 164 Y CB 0.543 38.412 38.460 -0.985 0.000 1.234 164 Y HN 0.585 nan 8.280 nan 0.000 0.512 165 P HA 0.063 nan 4.420 nan 0.000 0.279 165 P C -0.900 176.468 177.300 0.113 0.000 1.252 165 P CA -0.531 62.571 63.100 0.005 0.000 0.811 165 P CB 0.996 32.713 31.700 0.028 0.000 1.035 166 D N 0.145 120.608 120.400 0.106 0.000 2.525 166 D HA 0.224 4.861 4.640 -0.005 0.000 0.235 166 D C 1.443 177.810 176.300 0.112 0.000 1.137 166 D CA 2.066 56.144 54.000 0.130 0.000 0.868 166 D CB -0.285 40.565 40.800 0.084 0.000 1.180 166 D HN 0.712 nan 8.370 nan 0.000 0.465 167 G N 2.074 110.939 108.800 0.109 0.000 2.213 167 G HA2 -0.217 3.740 3.960 -0.005 0.000 0.226 167 G HA3 -0.217 3.740 3.960 -0.005 0.000 0.226 167 G C 0.436 175.378 174.900 0.070 0.000 0.992 167 G CA 0.409 45.552 45.100 0.072 0.000 0.632 167 G HN 1.015 nan 8.290 nan 0.000 0.511 168 T N -0.808 113.829 114.554 0.137 0.000 2.945 168 T HA 0.765 5.112 4.350 -0.005 0.000 0.286 168 T C -0.035 174.729 174.700 0.106 0.000 1.025 168 T CA -0.823 61.359 62.100 0.136 0.000 1.039 168 T CB 2.383 71.386 68.868 0.224 0.000 1.068 168 T HN 0.530 nan 8.240 nan 0.000 0.497 169 I N 3.211 123.711 120.570 -0.117 0.000 2.355 169 I HA 0.506 4.673 4.170 -0.005 0.000 0.288 169 I C -0.736 175.423 176.117 0.070 0.000 0.999 169 I CA -0.940 60.173 61.300 -0.312 0.000 1.163 169 I CB 0.585 38.101 38.000 -0.808 0.000 1.316 169 I HN 0.706 nan 8.210 nan 0.000 0.454 170 F N 5.172 125.197 119.950 0.125 0.000 2.640 170 F HA 0.793 5.317 4.527 -0.005 0.000 0.324 170 F C -2.893 172.898 175.800 -0.015 0.000 1.077 170 F CA -3.541 54.458 58.000 -0.002 0.000 0.965 170 F CB -0.029 38.789 39.000 -0.304 0.000 1.351 170 F HN 0.096 nan 8.300 nan 0.000 0.487 171 P HA 0.087 nan 4.420 nan 0.000 0.262 171 P C -0.763 176.490 177.300 -0.079 0.000 1.199 171 P CA 0.011 62.836 63.100 -0.458 0.000 0.763 171 P CB 0.523 31.508 31.700 -1.192 0.000 0.790 172 K N 2.946 123.383 120.400 0.061 0.000 2.098 172 K HA 0.211 4.528 4.320 -0.005 0.000 0.261 172 K C 0.462 177.210 176.600 0.248 0.000 0.987 172 K CA -0.535 55.838 56.287 0.144 0.000 0.916 172 K CB 0.568 33.099 32.500 0.051 0.000 1.039 172 K HN 0.438 nan 8.250 nan 0.000 0.455 173 N N -0.386 118.440 118.700 0.210 0.000 2.735 173 N HA -0.231 4.506 4.740 -0.005 0.000 0.248 173 N C -0.671 174.990 175.510 0.252 0.000 1.083 173 N CA 0.378 53.544 53.050 0.192 0.000 0.703 173 N CB -0.921 37.645 38.487 0.132 0.000 1.005 173 N HN 0.676 nan 8.380 nan 0.000 0.550 174 A N 0.605 123.591 122.820 0.276 0.000 2.540 174 A HA 0.415 4.731 4.320 -0.005 0.000 0.239 174 A C 1.057 178.794 177.584 0.255 0.000 1.061 174 A CA 1.019 53.235 52.037 0.298 0.000 0.758 174 A CB 0.250 19.397 19.000 0.244 0.000 0.991 174 A HN 0.416 nan 8.150 nan 0.000 0.502 175 T N -1.237 113.383 114.554 0.110 0.000 2.888 175 T HA 0.417 4.764 4.350 -0.005 0.000 0.288 175 T C 0.878 175.196 174.700 -0.636 0.000 1.063 175 T CA 0.055 62.031 62.100 -0.207 0.000 1.010 175 T CB 0.959 69.740 68.868 -0.146 0.000 1.214 175 T HN 0.941 nan 8.240 nan 0.000 0.533 176 V N 1.044 120.308 119.914 -1.083 0.000 2.469 176 V HA -0.159 3.958 4.120 -0.005 0.000 0.251 176 V C 2.371 178.276 176.094 -0.316 0.000 1.064 176 V CA 1.930 63.697 62.300 -0.888 0.000 1.066 176 V CB -0.870 30.604 31.823 -0.581 0.000 0.667 176 V HN 0.820 nan 8.190 nan 0.000 0.461 177 Q N -0.293 119.373 119.800 -0.223 0.000 2.364 177 Q HA -0.083 4.254 4.340 -0.005 0.000 0.207 177 Q C 2.342 178.311 176.000 -0.051 0.000 0.970 177 Q CA 1.508 57.244 55.803 -0.111 0.000 0.888 177 Q CB -0.497 28.183 28.738 -0.097 0.000 0.951 177 Q HN 0.704 nan 8.270 nan 0.000 0.469 178 S N 1.239 116.931 115.700 -0.013 0.000 2.469 178 S HA -0.137 4.330 4.470 -0.005 0.000 0.238 178 S C 1.665 176.298 174.600 0.054 0.000 0.998 178 S CA 0.724 58.986 58.200 0.104 0.000 0.957 178 S CB -0.044 63.296 63.200 0.232 0.000 0.764 178 S HN 0.448 nan 8.310 nan 0.000 0.514 179 Q N 0.233 120.046 119.800 0.021 0.000 2.436 179 Q HA -0.009 4.328 4.340 -0.005 0.000 0.209 179 Q C 1.935 177.931 176.000 -0.006 0.000 0.965 179 Q CA 1.106 56.914 55.803 0.008 0.000 0.910 179 Q CB 0.055 28.797 28.738 0.007 0.000 0.980 179 Q HN 0.692 nan 8.270 nan 0.000 0.491 180 V N -5.578 114.333 119.914 -0.005 0.000 3.103 180 V HA 0.346 4.463 4.120 -0.005 0.000 0.229 180 V C 0.222 176.317 176.094 0.001 0.000 1.304 180 V CA -0.301 61.997 62.300 -0.003 0.000 1.298 180 V CB 1.040 32.856 31.823 -0.011 0.000 1.093 180 V HN 0.072 nan 8.190 nan 0.000 0.489 181 M N 1.943 121.541 119.600 -0.004 0.000 2.362 181 M HA 0.390 4.867 4.480 -0.005 0.000 0.242 181 M C -1.851 174.430 176.300 -0.032 0.000 0.995 181 M CA -0.060 55.236 55.300 -0.006 0.000 0.904 181 M CB 1.169 33.764 32.600 -0.009 0.000 2.202 181 M HN 0.647 nan 8.290 nan 0.000 0.464 182 N N 0.963 119.636 118.700 -0.044 0.000 2.540 182 N HA 0.355 5.092 4.740 -0.005 0.000 0.275 182 N C 0.812 176.195 175.510 -0.213 0.000 1.053 182 N CA -0.014 52.940 53.050 -0.160 0.000 0.876 182 N CB 1.484 39.822 38.487 -0.249 0.000 1.284 182 N HN 0.653 nan 8.380 nan 0.000 0.518 183 T N -0.396 114.069 114.554 -0.149 0.000 3.155 183 T HA -0.094 4.253 4.350 -0.005 0.000 0.264 183 T C 1.174 175.797 174.700 -0.128 0.000 1.160 183 T CA 0.658 62.696 62.100 -0.104 0.000 1.075 183 T CB -0.037 68.791 68.868 -0.066 0.000 0.921 183 T HN 0.618 nan 8.240 nan 0.000 0.533 184 E N 0.834 120.889 120.200 -0.242 0.000 2.204 184 E HA -0.145 4.202 4.350 -0.005 0.000 0.194 184 E C 0.121 176.662 176.600 -0.098 0.000 0.989 184 E CA 0.498 56.777 56.400 -0.201 0.000 0.824 184 E CB -0.025 29.526 29.700 -0.248 0.000 0.756 184 E HN 0.644 nan 8.360 nan 0.000 0.477 185 H N 1.583 120.671 119.070 0.030 0.000 2.998 185 H HA 0.175 4.728 4.556 -0.005 0.000 0.241 185 H C -0.452 174.992 175.328 0.194 0.000 1.852 185 H CA 0.198 56.301 56.048 0.091 0.000 1.419 185 H CB -0.328 29.413 29.762 -0.035 0.000 1.793 185 H HN -0.100 nan 8.280 nan 0.000 0.553 186 K N 1.350 121.874 120.400 0.207 0.000 2.182 186 K HA 0.795 5.112 4.320 -0.005 0.000 0.262 186 K C -0.048 176.498 176.600 -0.090 0.000 0.957 186 K CA -0.737 55.572 56.287 0.036 0.000 0.842 186 K CB 3.008 35.452 32.500 -0.093 0.000 1.099 186 K HN 0.471 nan 8.250 nan 0.000 0.438 187 A N 2.238 124.843 122.820 -0.359 0.000 2.602 187 A HA 0.707 5.024 4.320 -0.005 0.000 0.290 187 A C -1.862 175.252 177.584 -0.784 0.000 1.114 187 A CA -0.752 50.936 52.037 -0.582 0.000 0.683 187 A CB 0.933 19.439 19.000 -0.824 0.000 1.281 187 A HN 0.521 nan 8.150 nan 0.000 0.416 188 Y N -0.246 119.793 120.300 -0.435 0.000 2.377 188 Y HA 0.516 5.063 4.550 -0.005 0.000 0.339 188 Y C 0.194 175.636 175.900 -0.762 0.000 1.011 188 Y CA -0.793 57.024 58.100 -0.471 0.000 1.093 188 Y CB 1.722 40.006 38.460 -0.294 0.000 1.201 188 Y HN 0.502 nan 8.280 nan 0.000 0.455 189 L N 4.995 125.856 121.223 -0.603 0.000 2.448 189 L HA 0.192 4.529 4.340 -0.005 0.000 0.278 189 L C -0.006 176.700 176.870 -0.274 0.000 1.201 189 L CA 0.051 54.459 54.840 -0.720 0.000 1.036 189 L CB -1.002 40.742 42.059 -0.524 0.000 1.325 189 L HN 0.721 nan 8.230 nan 0.000 0.441 190 D N 1.851 122.151 120.400 -0.167 0.000 2.535 190 D HA 0.184 4.821 4.640 -0.005 0.000 0.229 190 D C -0.004 176.375 176.300 0.132 0.000 1.238 190 D CA -0.208 53.821 54.000 0.049 0.000 0.824 190 D CB 0.129 40.954 40.800 0.041 0.000 1.045 190 D HN 0.348 nan 8.370 nan 0.000 0.500 191 K N 0.029 120.546 120.400 0.194 0.000 2.557 191 K HA 0.274 4.591 4.320 -0.005 0.000 0.257 191 K C -1.318 175.406 176.600 0.207 0.000 0.933 191 K CA -0.648 55.756 56.287 0.195 0.000 0.820 191 K CB 1.401 34.021 32.500 0.201 0.000 1.330 191 K HN -0.209 nan 8.250 nan 0.000 0.432 192 N N 2.379 121.161 118.700 0.137 0.000 2.483 192 N HA 0.143 4.879 4.740 -0.005 0.000 0.269 192 N C -0.609 174.975 175.510 0.123 0.000 1.209 192 N CA 0.264 53.394 53.050 0.132 0.000 0.969 192 N CB 0.933 39.475 38.487 0.093 0.000 1.173 192 N HN 0.629 nan 8.380 nan 0.000 0.475 193 K N -0.720 119.757 120.400 0.128 0.000 3.016 193 K HA -0.257 4.060 4.320 -0.005 0.000 0.262 193 K C 0.036 176.691 176.600 0.093 0.000 1.043 193 K CA 0.742 57.092 56.287 0.106 0.000 0.761 193 K CB -1.422 31.125 32.500 0.079 0.000 1.230 193 K HN 0.624 nan 8.250 nan 0.000 0.485 194 A N -0.639 122.248 122.820 0.111 0.000 1.933 194 A HA 0.184 4.501 4.320 -0.005 0.000 0.198 194 A C -0.079 177.450 177.584 -0.091 0.000 1.617 194 A CA -0.015 52.009 52.037 -0.022 0.000 1.039 194 A CB 0.347 19.272 19.000 -0.125 0.000 1.066 194 A HN 0.226 nan 8.150 nan 0.000 0.484 195 Y N 1.601 121.955 120.300 0.089 0.000 2.454 195 Y HA 0.419 4.966 4.550 -0.005 0.000 0.345 195 Y C -2.574 173.512 175.900 0.311 0.000 0.970 195 Y CA -2.801 55.372 58.100 0.122 0.000 1.204 195 Y CB 0.346 38.691 38.460 -0.193 0.000 1.122 195 Y HN 0.168 nan 8.280 nan 0.000 0.514 196 P HA -0.022 nan 4.420 nan 0.000 0.268 196 P C 0.831 178.307 177.300 0.292 0.000 1.204 196 P CA 0.116 63.361 63.100 0.242 0.000 0.768 196 P CB 1.161 32.909 31.700 0.079 0.000 0.842 197 V N 3.952 123.912 119.914 0.077 0.000 2.287 197 V HA -0.276 3.841 4.120 -0.005 0.000 0.248 197 V C 2.165 178.197 176.094 -0.102 0.000 1.053 197 V CA 2.426 64.663 62.300 -0.104 0.000 1.027 197 V CB -1.409 30.181 31.823 -0.389 0.000 0.646 197 V HN 0.697 nan 8.190 nan 0.000 0.447 198 E N -0.632 119.489 120.200 -0.133 0.000 2.333 198 E HA -0.209 4.137 4.350 -0.005 0.000 0.198 198 E C 1.944 178.459 176.600 -0.141 0.000 1.007 198 E CA 1.731 58.050 56.400 -0.136 0.000 0.845 198 E CB -0.513 29.149 29.700 -0.064 0.000 0.766 198 E HN 0.628 nan 8.360 nan 0.000 0.507 199 C N -0.413 118.756 119.300 -0.219 0.000 2.590 199 C HA 0.224 4.680 4.460 -0.005 0.000 0.272 199 C C 0.157 174.781 174.990 -0.610 0.000 1.338 199 C CA -0.524 58.163 59.018 -0.552 0.000 1.746 199 C CB -0.945 26.204 27.740 -0.985 0.000 2.020 199 C HN 0.453 nan 8.230 nan 0.000 0.531 200 W N -0.054 121.212 121.300 -0.056 0.000 2.915 200 W HA 0.605 5.262 4.660 -0.005 0.000 0.337 200 W C -0.593 175.865 176.519 -0.103 0.000 1.102 200 W CA -0.684 56.606 57.345 -0.092 0.000 1.224 200 W CB 1.166 30.543 29.460 -0.138 0.000 1.416 200 W HN -0.137 nan 8.180 nan 0.000 0.503 201 V N -0.289 119.677 119.914 0.086 0.000 3.130 201 V HA 0.712 4.829 4.120 -0.005 0.000 0.310 201 V C -2.846 173.129 176.094 -0.198 0.000 1.158 201 V CA -3.537 58.725 62.300 -0.063 0.000 1.029 201 V CB 1.650 33.441 31.823 -0.055 0.000 1.057 201 V HN 0.258 nan 8.190 nan 0.000 0.436 202 P HA 0.131 nan 4.420 nan 0.000 0.265 202 P C -0.907 176.211 177.300 -0.303 0.000 1.193 202 P CA 0.444 63.233 63.100 -0.519 0.000 0.765 202 P CB 0.183 31.151 31.700 -1.221 0.000 0.823 203 D N 5.124 125.402 120.400 -0.204 0.000 2.352 203 D HA 0.066 4.703 4.640 -0.005 0.000 0.245 203 D C -1.356 174.946 176.300 0.003 0.000 1.224 203 D CA -2.251 51.703 54.000 -0.078 0.000 0.879 203 D CB 0.572 41.323 40.800 -0.082 0.000 1.057 203 D HN 0.198 nan 8.370 nan 0.000 0.491 204 P HA -0.098 nan 4.420 nan 0.000 0.226 204 P C 1.046 178.398 177.300 0.086 0.000 1.153 204 P CA 0.841 64.027 63.100 0.144 0.000 0.777 204 P CB -0.041 31.740 31.700 0.135 0.000 0.794 205 T N -4.103 110.478 114.554 0.046 0.000 3.085 205 T HA 0.121 4.468 4.350 -0.005 0.000 0.263 205 T C 1.251 175.967 174.700 0.026 0.000 1.127 205 T CA 0.277 62.395 62.100 0.029 0.000 1.103 205 T CB -0.000 68.875 68.868 0.012 0.000 0.921 205 T HN 0.092 nan 8.240 nan 0.000 0.510 206 R N 0.104 120.621 120.500 0.030 0.000 3.322 206 R HA 0.510 4.847 4.340 -0.005 0.000 0.189 206 R C -0.111 176.225 176.300 0.059 0.000 1.510 206 R CA -0.806 55.310 56.100 0.026 0.000 0.827 206 R CB 0.105 30.400 30.300 -0.008 0.000 1.856 206 R HN -0.029 nan 8.270 nan 0.000 0.497 207 N N 1.195 119.928 118.700 0.054 0.000 2.735 207 N HA -0.217 4.520 4.740 -0.005 0.000 0.248 207 N C 0.206 175.766 175.510 0.083 0.000 1.083 207 N CA 1.055 54.158 53.050 0.089 0.000 0.703 207 N CB -0.722 37.874 38.487 0.181 0.000 1.005 207 N HN 0.593 nan 8.380 nan 0.000 0.550 208 E N 0.264 120.497 120.200 0.055 0.000 2.204 208 E HA -0.103 4.244 4.350 -0.005 0.000 0.195 208 E C 1.027 177.655 176.600 0.047 0.000 0.990 208 E CA 0.892 57.321 56.400 0.047 0.000 0.821 208 E CB 0.062 29.784 29.700 0.036 0.000 0.750 208 E HN 0.277 nan 8.360 nan 0.000 0.477 209 N N -0.149 118.577 118.700 0.043 0.000 2.273 209 N HA 0.062 4.799 4.740 -0.005 0.000 0.231 209 N C -1.523 174.021 175.510 0.056 0.000 1.134 209 N CA 0.112 53.188 53.050 0.043 0.000 0.856 209 N CB 0.816 39.318 38.487 0.025 0.000 1.068 209 N HN -0.124 nan 8.380 nan 0.000 0.510 210 T N 0.048 114.644 114.554 0.070 0.000 2.916 210 T HA 0.476 4.822 4.350 -0.005 0.000 0.305 210 T C -1.083 173.663 174.700 0.076 0.000 1.119 210 T CA -0.752 61.407 62.100 0.098 0.000 1.008 210 T CB 1.688 70.630 68.868 0.124 0.000 1.129 210 T HN -0.095 nan 8.240 nan 0.000 0.480 211 R N 2.423 122.966 120.500 0.073 0.000 2.393 211 R HA 0.478 4.814 4.340 -0.005 0.000 0.315 211 R C -1.204 175.014 176.300 -0.136 0.000 0.952 211 R CA -0.731 55.314 56.100 -0.091 0.000 0.842 211 R CB 0.843 31.166 30.300 0.039 0.000 1.163 211 R HN 0.807 nan 8.270 nan 0.000 0.450 212 Y N 0.308 120.317 120.300 -0.484 0.000 2.524 212 Y HA 0.822 5.369 4.550 -0.005 0.000 0.344 212 Y C -1.232 174.115 175.900 -0.921 0.000 1.012 212 Y CA -1.814 56.011 58.100 -0.458 0.000 1.068 212 Y CB 1.440 39.905 38.460 0.008 0.000 1.249 212 Y HN 0.326 nan 8.280 nan 0.000 0.468 213 F N 1.347 121.099 119.950 -0.329 0.000 2.588 213 F HA 0.786 5.310 4.527 -0.006 0.000 0.314 213 F C 0.098 175.665 175.800 -0.388 0.000 1.134 213 F CA -1.057 56.685 58.000 -0.430 0.000 0.961 213 F CB 2.472 40.984 39.000 -0.813 0.000 1.239 213 F HN 0.955 nan 8.300 nan 0.000 0.448 214 G N 0.506 109.408 108.800 0.169 0.000 2.718 214 G HA2 0.648 4.605 3.960 -0.005 0.000 0.295 214 G HA3 0.648 4.605 3.960 -0.005 0.000 0.295 214 G C -1.792 173.207 174.900 0.164 0.000 1.421 214 G CA -0.892 44.308 45.100 0.166 0.000 0.902 214 G HN 0.484 nan 8.290 nan 0.000 0.501 215 T N 0.953 115.550 114.554 0.073 0.000 2.937 215 T HA 0.440 4.787 4.350 -0.005 0.000 0.297 215 T C -0.841 174.040 174.700 0.300 0.000 0.991 215 T CA -0.361 61.855 62.100 0.193 0.000 0.990 215 T CB 1.627 70.588 68.868 0.154 0.000 0.991 215 T HN 0.553 nan 8.240 nan 0.000 0.440 216 L N 3.693 125.167 121.223 0.418 0.000 2.275 216 L HA 0.617 4.954 4.340 -0.005 0.000 0.288 216 L C -0.311 176.700 176.870 0.235 0.000 1.046 216 L CA 0.161 55.240 54.840 0.398 0.000 0.805 216 L CB 0.990 43.219 42.059 0.284 0.000 1.193 216 L HN 0.612 nan 8.230 nan 0.000 0.426 217 T N 4.755 119.436 114.554 0.212 0.000 2.893 217 T HA 0.555 4.902 4.350 -0.005 0.000 0.324 217 T C 0.317 175.104 174.700 0.144 0.000 1.082 217 T CA -0.410 61.787 62.100 0.162 0.000 0.983 217 T CB 0.901 69.864 68.868 0.157 0.000 1.005 217 T HN 0.798 nan 8.240 nan 0.000 0.475 218 G N 0.904 109.775 108.800 0.119 0.000 2.528 218 G HA2 0.706 4.663 3.960 -0.005 0.000 0.289 218 G HA3 0.706 4.663 3.960 -0.005 0.000 0.289 218 G C 0.168 175.120 174.900 0.087 0.000 1.192 218 G CA -0.315 44.847 45.100 0.103 0.000 0.921 218 G HN 1.065 nan 8.290 nan 0.000 0.512 219 G N -0.541 108.303 108.800 0.073 0.000 3.014 219 G HA2 0.056 4.012 3.960 -0.005 0.000 0.683 219 G HA3 0.056 4.012 3.960 -0.005 0.000 0.683 219 G C 0.420 175.348 174.900 0.046 0.000 1.271 219 G CA 0.272 45.404 45.100 0.054 0.000 0.843 219 G HN 0.945 nan 8.290 nan 0.000 0.612 220 E N 0.640 120.854 120.200 0.023 0.000 2.204 220 E HA -0.123 4.224 4.350 -0.005 0.000 0.195 220 E C 1.140 177.744 176.600 0.006 0.000 0.990 220 E CA 1.183 57.583 56.400 0.001 0.000 0.821 220 E CB 0.068 29.759 29.700 -0.015 0.000 0.750 220 E HN 0.317 nan 8.360 nan 0.000 0.477 221 N N 0.723 119.434 118.700 0.020 0.000 2.187 221 N HA 0.118 4.855 4.740 -0.005 0.000 0.212 221 N C -0.584 174.947 175.510 0.035 0.000 1.152 221 N CA -0.103 52.960 53.050 0.021 0.000 0.872 221 N CB 1.285 39.782 38.487 0.017 0.000 1.025 221 N HN -0.046 nan 8.380 nan 0.000 0.514 222 V N 4.330 124.273 119.914 0.048 0.000 2.617 222 V HA 0.035 4.152 4.120 -0.005 0.000 0.304 222 V C -1.877 174.253 176.094 0.060 0.000 1.040 222 V CA -0.453 61.883 62.300 0.060 0.000 1.149 222 V CB 0.606 32.478 31.823 0.081 0.000 0.914 222 V HN 0.111 nan 8.190 nan 0.000 0.487 223 P HA 0.364 nan 4.420 nan 0.000 0.290 223 P C -2.748 174.580 177.300 0.046 0.000 1.276 223 P CA -2.189 60.936 63.100 0.043 0.000 0.808 223 P CB 0.667 32.385 31.700 0.029 0.000 0.966 224 P HA 0.108 nan 4.420 nan 0.000 0.267 224 P C -0.687 176.597 177.300 -0.028 0.000 1.205 224 P CA 0.265 63.389 63.100 0.040 0.000 0.765 224 P CB 0.333 32.062 31.700 0.048 0.000 0.828 225 V N 5.302 125.170 119.914 -0.077 0.000 2.357 225 V HA 0.312 4.428 4.120 -0.005 0.000 0.281 225 V C -0.210 175.688 176.094 -0.327 0.000 1.015 225 V CA -0.326 61.863 62.300 -0.185 0.000 0.827 225 V CB 0.804 32.546 31.823 -0.135 0.000 1.018 225 V HN 0.358 nan 8.190 nan 0.000 0.432 226 L N 5.051 126.059 121.223 -0.358 0.000 2.343 226 L HA 0.627 4.963 4.340 -0.005 0.000 0.278 226 L C -0.418 176.242 176.870 -0.350 0.000 0.996 226 L CA -0.589 54.051 54.840 -0.332 0.000 0.831 226 L CB 1.503 43.444 42.059 -0.197 0.000 1.232 226 L HN 0.543 nan 8.230 nan 0.000 0.413 227 H N 4.861 123.880 119.070 -0.085 0.000 2.458 227 H HA 0.606 5.159 4.556 -0.005 0.000 0.330 227 H C -0.380 174.901 175.328 -0.078 0.000 1.111 227 H CA -0.454 55.552 56.048 -0.069 0.000 1.245 227 H CB 2.554 32.278 29.762 -0.063 0.000 1.456 227 H HN 0.556 nan 8.280 nan 0.000 0.488 228 I N -0.473 120.127 120.570 0.050 0.000 2.608 228 I HA 0.681 4.847 4.170 -0.005 0.000 0.295 228 I C -0.503 175.604 176.117 -0.017 0.000 1.049 228 I CA -0.665 60.629 61.300 -0.010 0.000 1.063 228 I CB 2.700 40.678 38.000 -0.036 0.000 1.248 228 I HN 0.446 nan 8.210 nan 0.000 0.424 229 T N 2.554 117.082 114.554 -0.044 0.000 3.128 229 T HA 0.218 4.564 4.350 -0.005 0.000 0.363 229 T C -0.633 174.029 174.700 -0.063 0.000 1.610 229 T CA -0.640 61.430 62.100 -0.050 0.000 1.126 229 T CB 1.181 70.022 68.868 -0.044 0.000 1.416 229 T HN 0.921 nan 8.240 nan 0.000 0.480 230 N N 1.596 120.258 118.700 -0.063 0.000 2.276 230 N HA 0.081 4.818 4.740 -0.005 0.000 0.212 230 N C 1.064 176.549 175.510 -0.042 0.000 1.127 230 N CA 0.505 53.519 53.050 -0.060 0.000 0.834 230 N CB 0.120 38.563 38.487 -0.073 0.000 1.014 230 N HN 0.657 nan 8.380 nan 0.000 0.491 231 T N -4.726 109.801 114.554 -0.044 0.000 3.044 231 T HA 0.522 4.869 4.350 -0.005 0.000 0.260 231 T C 0.515 175.188 174.700 -0.044 0.000 1.019 231 T CA -0.293 61.783 62.100 -0.039 0.000 0.921 231 T CB 0.106 68.952 68.868 -0.037 0.000 1.053 231 T HN 0.261 nan 8.240 nan 0.000 0.533 232 A N 1.297 124.084 122.820 -0.055 0.000 2.288 232 A HA 0.694 5.011 4.320 -0.005 0.000 0.320 232 A C -0.141 177.399 177.584 -0.073 0.000 1.217 232 A CA -0.543 51.454 52.037 -0.067 0.000 0.840 232 A CB 0.893 19.843 19.000 -0.083 0.000 1.179 232 A HN 0.308 nan 8.150 nan 0.000 0.504 233 T N 1.872 116.385 114.554 -0.067 0.000 2.841 233 T HA 0.547 4.894 4.350 -0.005 0.000 0.283 233 T C -0.272 174.383 174.700 -0.075 0.000 1.000 233 T CA -0.227 61.833 62.100 -0.066 0.000 0.977 233 T CB 1.539 70.383 68.868 -0.040 0.000 0.979 233 T HN 0.542 nan 8.240 nan 0.000 0.446 234 T N 2.626 117.126 114.554 -0.091 0.000 2.767 234 T HA 0.444 4.790 4.350 -0.005 0.000 0.284 234 T C 0.186 174.876 174.700 -0.017 0.000 0.973 234 T CA -0.464 61.584 62.100 -0.086 0.000 0.996 234 T CB 0.867 69.626 68.868 -0.181 0.000 0.927 234 T HN 0.335 nan 8.240 nan 0.000 0.456 235 V N 5.439 125.361 119.914 0.014 0.000 2.530 235 V HA 0.205 4.321 4.120 -0.005 0.000 0.282 235 V C 1.022 177.173 176.094 0.094 0.000 1.048 235 V CA -0.136 62.191 62.300 0.045 0.000 0.997 235 V CB 0.995 32.838 31.823 0.034 0.000 0.987 235 V HN 0.842 nan 8.190 nan 0.000 0.477 236 L N 5.143 126.428 121.223 0.103 0.000 2.607 236 L HA 0.292 4.629 4.340 -0.005 0.000 0.228 236 L C 0.391 177.326 176.870 0.109 0.000 1.123 236 L CA 0.105 55.029 54.840 0.141 0.000 0.890 236 L CB -0.068 42.076 42.059 0.143 0.000 1.103 236 L HN 0.461 nan 8.230 nan 0.000 0.468 237 L N 1.045 122.319 121.223 0.084 0.000 2.426 237 L HA 0.095 4.432 4.340 -0.005 0.000 0.271 237 L C 0.430 177.336 176.870 0.061 0.000 1.169 237 L CA -0.507 54.377 54.840 0.073 0.000 0.836 237 L CB 0.265 42.360 42.059 0.060 0.000 1.112 237 L HN 0.165 nan 8.230 nan 0.000 0.465 238 D N 2.019 122.460 120.400 0.068 0.000 2.398 238 D HA -0.056 4.581 4.640 -0.005 0.000 0.264 238 D C 0.956 177.244 176.300 -0.021 0.000 1.263 238 D CA -0.421 53.605 54.000 0.043 0.000 1.037 238 D CB 0.310 41.172 40.800 0.104 0.000 1.101 238 D HN 0.624 nan 8.370 nan 0.000 0.551 239 E N -0.396 119.713 120.200 -0.152 0.000 2.338 239 E HA -0.165 4.182 4.350 -0.005 0.000 0.197 239 E C 1.185 177.541 176.600 -0.407 0.000 1.007 239 E CA 0.803 57.005 56.400 -0.330 0.000 0.849 239 E CB -0.587 28.818 29.700 -0.492 0.000 0.774 239 E HN 0.486 nan 8.360 nan 0.000 0.506 240 F N 0.697 120.653 119.950 0.011 0.000 2.693 240 F HA 0.392 4.915 4.527 -0.005 0.000 0.303 240 F C 1.607 177.415 175.800 0.013 0.000 1.097 240 F CA 0.308 58.314 58.000 0.010 0.000 1.330 240 F CB 0.535 39.540 39.000 0.008 0.000 1.067 240 F HN 0.162 nan 8.300 nan 0.000 0.565 241 G N 0.794 109.670 108.800 0.126 0.000 2.147 241 G HA2 -0.226 3.730 3.960 -0.005 0.000 0.244 241 G HA3 -0.226 3.730 3.960 -0.005 0.000 0.244 241 G C -0.286 174.673 174.900 0.099 0.000 1.005 241 G CA 0.109 45.264 45.100 0.091 0.000 0.713 241 G HN 0.179 nan 8.290 nan 0.000 0.515 242 V N 0.329 120.317 119.914 0.124 0.000 2.417 242 V HA 0.802 4.919 4.120 -0.005 0.000 0.291 242 V C 1.060 177.211 176.094 0.096 0.000 1.024 242 V CA -0.094 62.269 62.300 0.104 0.000 0.861 242 V CB 1.488 33.374 31.823 0.105 0.000 0.985 242 V HN 0.672 nan 8.190 nan 0.000 0.436 243 G N 4.786 113.639 108.800 0.087 0.000 2.535 243 G HA2 0.585 4.541 3.960 -0.005 0.000 0.303 243 G HA3 0.585 4.541 3.960 -0.005 0.000 0.303 243 G C -2.853 172.100 174.900 0.089 0.000 1.237 243 G CA -1.727 43.428 45.100 0.091 0.000 0.986 243 G HN 0.539 nan 8.290 nan 0.000 0.494 244 P HA 0.125 nan 4.420 nan 0.000 0.264 244 P C -0.539 176.819 177.300 0.097 0.000 1.183 244 P CA 0.389 63.544 63.100 0.091 0.000 0.763 244 P CB 0.483 32.245 31.700 0.103 0.000 0.807 245 L N 3.839 125.113 121.223 0.084 0.000 2.296 245 L HA 0.347 4.684 4.340 -0.005 0.000 0.286 245 L C -0.222 176.706 176.870 0.096 0.000 1.023 245 L CA -0.727 54.166 54.840 0.087 0.000 0.812 245 L CB 1.237 43.330 42.059 0.056 0.000 1.223 245 L HN 0.340 nan 8.230 nan 0.000 0.421 246 C N 3.395 122.775 119.300 0.134 0.000 2.289 246 C HA 0.189 4.646 4.460 -0.005 0.000 0.340 246 C C 0.716 175.780 174.990 0.123 0.000 1.152 246 C CA -1.079 58.028 59.018 0.147 0.000 1.650 246 C CB -1.118 26.736 27.740 0.190 0.000 2.203 246 C HN 0.654 nan 8.230 nan 0.000 0.511 247 K N 1.811 122.268 120.400 0.096 0.000 2.416 247 K HA 0.365 4.682 4.320 -0.005 0.000 0.283 247 K C 1.252 177.900 176.600 0.080 0.000 1.037 247 K CA 0.891 57.218 56.287 0.066 0.000 0.995 247 K CB 0.347 32.867 32.500 0.033 0.000 0.938 247 K HN 0.998 nan 8.250 nan 0.000 0.475 248 G N 3.251 112.086 108.800 0.060 0.000 2.179 248 G HA2 -0.293 3.664 3.960 -0.005 0.000 0.257 248 G HA3 -0.293 3.664 3.960 -0.005 0.000 0.257 248 G C -0.319 174.626 174.900 0.075 0.000 1.010 248 G CA 0.214 45.347 45.100 0.055 0.000 0.736 248 G HN 0.921 nan 8.290 nan 0.000 0.513 249 D N -0.893 119.577 120.400 0.117 0.000 2.723 249 D HA -0.145 4.491 4.640 -0.005 0.000 0.236 249 D C 0.052 176.409 176.300 0.096 0.000 1.138 249 D CA 1.564 55.672 54.000 0.180 0.000 0.676 249 D CB -1.348 39.572 40.800 0.200 0.000 1.069 249 D HN 0.657 nan 8.370 nan 0.000 0.430 250 N N 0.372 119.118 118.700 0.076 0.000 2.284 250 N HA 0.522 5.259 4.740 -0.005 0.000 0.300 250 N C -0.638 174.885 175.510 0.022 0.000 1.047 250 N CA -0.608 52.437 53.050 -0.008 0.000 0.821 250 N CB 2.090 40.557 38.487 -0.033 0.000 1.337 250 N HN 0.070 nan 8.380 nan 0.000 0.482 251 L N 2.774 123.945 121.223 -0.087 0.000 2.296 251 L HA 0.468 4.805 4.340 -0.005 0.000 0.286 251 L C -1.415 175.370 176.870 -0.143 0.000 1.023 251 L CA -0.482 54.332 54.840 -0.042 0.000 0.812 251 L CB 0.453 42.458 42.059 -0.090 0.000 1.223 251 L HN 0.387 nan 8.230 nan 0.000 0.421 252 Y N 5.709 125.970 120.300 -0.066 0.000 2.335 252 Y HA 0.559 5.106 4.550 -0.006 0.000 0.339 252 Y C -0.469 175.362 175.900 -0.114 0.000 0.987 252 Y CA -0.328 57.724 58.100 -0.081 0.000 1.140 252 Y CB 1.215 39.648 38.460 -0.045 0.000 1.173 252 Y HN 0.411 nan 8.280 nan 0.000 0.486 253 L N 3.590 124.739 121.223 -0.123 0.000 2.322 253 L HA 0.659 4.996 4.340 -0.005 0.000 0.281 253 L C -0.394 176.369 176.870 -0.179 0.000 1.014 253 L CA -0.476 54.155 54.840 -0.348 0.000 0.815 253 L CB 1.653 43.158 42.059 -0.923 0.000 1.247 253 L HN 0.513 nan 8.230 nan 0.000 0.421 254 S N 1.662 117.379 115.700 0.028 0.000 2.542 254 S HA 0.933 5.400 4.470 -0.005 0.000 0.293 254 S C -0.706 174.167 174.600 0.456 0.000 1.089 254 S CA -0.705 57.652 58.200 0.262 0.000 0.961 254 S CB 2.376 65.809 63.200 0.388 0.000 1.062 254 S HN 0.751 nan 8.310 nan 0.000 0.483 255 A N 1.280 124.414 122.820 0.522 0.000 2.604 255 A HA 0.823 5.139 4.320 -0.005 0.000 0.295 255 A C -1.746 176.104 177.584 0.443 0.000 1.067 255 A CA -0.669 51.694 52.037 0.544 0.000 0.683 255 A CB 1.287 20.599 19.000 0.520 0.000 1.281 255 A HN 0.677 nan 8.150 nan 0.000 0.407 256 V N 1.451 121.578 119.914 0.354 0.000 2.686 256 V HA 0.528 4.644 4.120 -0.005 0.000 0.306 256 V C -1.349 174.765 176.094 0.034 0.000 1.065 256 V CA -0.597 61.766 62.300 0.105 0.000 0.894 256 V CB 2.148 33.965 31.823 -0.011 0.000 1.004 256 V HN 0.871 nan 8.190 nan 0.000 0.424 257 D N 3.310 123.706 120.400 -0.006 0.000 2.552 257 D HA 0.204 4.841 4.640 -0.005 0.000 0.285 257 D C -0.517 175.685 176.300 -0.164 0.000 1.206 257 D CA -0.047 53.902 54.000 -0.084 0.000 0.826 257 D CB 2.136 43.030 40.800 0.157 0.000 1.179 257 D HN 0.270 nan 8.370 nan 0.000 0.508 258 V N 1.385 121.143 119.914 -0.261 0.000 2.415 258 V HA -0.031 4.086 4.120 -0.005 0.000 0.267 258 V C 1.499 177.485 176.094 -0.179 0.000 1.042 258 V CA -0.172 62.022 62.300 -0.176 0.000 1.000 258 V CB 0.890 32.562 31.823 -0.252 0.000 1.015 258 V HN 0.597 nan 8.190 nan 0.000 0.478 259 C N 3.868 123.171 119.300 0.006 0.000 2.563 259 C HA 0.539 4.996 4.460 -0.005 0.000 0.268 259 C C 1.433 176.527 174.990 0.174 0.000 1.365 259 C CA 0.536 59.631 59.018 0.128 0.000 1.754 259 C CB -1.382 26.439 27.740 0.134 0.000 1.932 259 C HN 1.182 nan 8.230 nan 0.000 0.536 260 G N -0.368 108.567 108.800 0.225 0.000 2.302 260 G HA2 0.170 4.127 3.960 -0.005 0.000 0.264 260 G HA3 0.170 4.127 3.960 -0.005 0.000 0.264 260 G C -1.361 173.691 174.900 0.253 0.000 1.335 260 G CA -0.779 44.473 45.100 0.254 0.000 0.982 260 G HN 0.055 nan 8.290 nan 0.000 0.473 261 M N 0.327 119.986 119.600 0.099 0.000 2.456 261 M HA 0.574 5.050 4.480 -0.005 0.000 0.324 261 M C -0.864 175.502 176.300 0.110 0.000 1.124 261 M CA -0.584 54.724 55.300 0.012 0.000 0.959 261 M CB 2.503 34.969 32.600 -0.223 0.000 1.692 261 M HN 0.493 nan 8.290 nan 0.000 0.444 262 F N 1.525 121.491 119.950 0.026 0.000 2.404 262 F HA 0.426 4.950 4.527 -0.004 0.000 0.345 262 F C -0.399 175.413 175.800 0.020 0.000 1.110 262 F CA -0.249 57.791 58.000 0.066 0.000 1.130 262 F CB 1.006 40.135 39.000 0.216 0.000 1.129 262 F HN 0.412 nan 8.300 nan 0.000 0.500 263 T N 6.237 120.341 114.554 -0.749 0.000 2.743 263 T HA 0.210 4.557 4.350 -0.005 0.000 0.292 263 T C -0.263 173.815 174.700 -1.037 0.000 0.972 263 T CA -0.815 60.889 62.100 -0.661 0.000 0.967 263 T CB 0.432 69.083 68.868 -0.361 0.000 0.926 263 T HN 0.690 nan 8.240 nan 0.000 0.459 264 N N 2.553 120.823 118.700 -0.716 0.000 2.405 264 N HA 0.215 4.952 4.740 -0.005 0.000 0.269 264 N C 1.110 176.475 175.510 -0.241 0.000 1.249 264 N CA -0.848 51.927 53.050 -0.457 0.000 0.974 264 N CB 0.653 39.054 38.487 -0.143 0.000 1.204 264 N HN 0.332 nan 8.380 nan 0.000 0.565 265 R N -0.888 119.537 120.500 -0.125 0.000 2.127 265 R HA -0.125 4.212 4.340 -0.005 0.000 0.238 265 R C 1.621 177.874 176.300 -0.078 0.000 1.134 265 R CA 1.759 57.809 56.100 -0.083 0.000 0.975 265 R CB -0.531 29.746 30.300 -0.039 0.000 0.865 265 R HN 0.835 nan 8.270 nan 0.000 0.447 266 S N -1.140 114.514 115.700 -0.077 0.000 2.522 266 S HA 0.055 4.522 4.470 -0.005 0.000 0.227 266 S C 1.498 176.051 174.600 -0.078 0.000 0.986 266 S CA 0.695 58.856 58.200 -0.064 0.000 0.929 266 S CB 0.533 63.702 63.200 -0.052 0.000 0.769 266 S HN 0.531 nan 8.310 nan 0.000 0.529 267 G N 0.388 109.122 108.800 -0.110 0.000 2.213 267 G HA2 -0.235 3.721 3.960 -0.005 0.000 0.236 267 G HA3 -0.235 3.721 3.960 -0.005 0.000 0.236 267 G C 0.175 174.998 174.900 -0.128 0.000 0.991 267 G CA 0.013 45.043 45.100 -0.117 0.000 0.629 267 G HN 0.664 nan 8.290 nan 0.000 0.517 268 S N 0.853 116.482 115.700 -0.119 0.000 2.568 268 S HA 0.498 4.965 4.470 -0.005 0.000 0.282 268 S C 0.231 174.743 174.600 -0.147 0.000 1.338 268 S CA 0.229 58.363 58.200 -0.110 0.000 1.045 268 S CB 1.231 64.386 63.200 -0.075 0.000 0.873 268 S HN 0.546 nan 8.310 nan 0.000 0.516 269 Q N 1.394 121.108 119.800 -0.143 0.000 2.353 269 Q HA 0.451 4.788 4.340 -0.005 0.000 0.268 269 Q C -1.073 174.842 176.000 -0.142 0.000 1.045 269 Q CA -0.636 55.065 55.803 -0.170 0.000 0.811 269 Q CB 2.007 30.610 28.738 -0.225 0.000 1.305 269 Q HN 0.600 nan 8.270 nan 0.000 0.447 270 Q N 0.984 120.760 119.800 -0.041 0.000 2.372 270 Q HA 0.373 4.710 4.340 -0.005 0.000 0.273 270 Q C -1.331 174.709 176.000 0.066 0.000 1.078 270 Q CA -0.761 55.069 55.803 0.044 0.000 0.806 270 Q CB 1.939 30.852 28.738 0.291 0.000 1.332 270 Q HN 0.477 nan 8.270 nan 0.000 0.435 271 W N 1.440 122.815 121.300 0.125 0.000 2.223 271 W HA 0.235 4.894 4.660 -0.002 0.000 0.334 271 W C 0.543 177.079 176.519 0.028 0.000 1.334 271 W CA 0.001 57.386 57.345 0.068 0.000 1.246 271 W CB 0.396 29.877 29.460 0.036 0.000 1.184 271 W HN 0.333 nan 8.180 nan 0.000 0.563 272 R N 2.223 122.840 120.500 0.195 0.000 2.534 272 R HA 0.676 5.013 4.340 -0.005 0.000 0.301 272 R C -0.334 175.929 176.300 -0.063 0.000 0.961 272 R CA -0.605 55.413 56.100 -0.137 0.000 0.871 272 R CB 1.092 31.236 30.300 -0.260 0.000 1.170 272 R HN 0.564 nan 8.270 nan 0.000 0.446 273 G N 3.042 111.766 108.800 -0.127 0.000 2.537 273 G HA2 0.697 4.654 3.960 -0.005 0.000 0.308 273 G HA3 0.697 4.654 3.960 -0.005 0.000 0.308 273 G C -1.402 173.456 174.900 -0.069 0.000 1.237 273 G CA -0.652 44.411 45.100 -0.061 0.000 0.968 273 G HN 0.446 nan 8.290 nan 0.000 0.481 274 L N -0.027 121.192 121.223 -0.008 0.000 2.350 274 L HA 0.481 4.817 4.340 -0.005 0.000 0.260 274 L C 0.363 177.262 176.870 0.048 0.000 1.015 274 L CA -0.943 53.899 54.840 0.004 0.000 0.821 274 L CB 2.360 44.427 42.059 0.013 0.000 1.370 274 L HN 0.473 nan 8.230 nan 0.000 0.416 275 S N 0.558 116.285 115.700 0.045 0.000 2.593 275 S HA 0.355 4.822 4.470 -0.005 0.000 0.269 275 S C -0.250 174.437 174.600 0.145 0.000 1.334 275 S CA -0.359 57.902 58.200 0.101 0.000 1.015 275 S CB 0.857 64.098 63.200 0.069 0.000 0.912 275 S HN 0.461 nan 8.310 nan 0.000 0.541 276 R N 1.021 121.655 120.500 0.223 0.000 2.534 276 R HA 0.338 4.675 4.340 -0.005 0.000 0.301 276 R C -1.527 174.947 176.300 0.291 0.000 0.961 276 R CA -0.662 55.545 56.100 0.178 0.000 0.871 276 R CB 0.796 31.158 30.300 0.103 0.000 1.170 276 R HN 0.747 nan 8.270 nan 0.000 0.446 277 Y N 4.625 124.961 120.300 0.060 0.000 2.319 277 Y HA 0.390 4.936 4.550 -0.006 0.000 0.328 277 Y C -1.551 174.225 175.900 -0.206 0.000 1.133 277 Y CA -0.043 58.087 58.100 0.051 0.000 1.265 277 Y CB 0.653 39.139 38.460 0.045 0.000 1.218 277 Y HN 0.494 nan 8.280 nan 0.000 0.508 278 F N 5.519 124.964 119.950 -0.842 0.000 2.529 278 F HA 0.450 4.973 4.527 -0.006 0.000 0.320 278 F C -0.509 174.655 175.800 -1.059 0.000 1.118 278 F CA -0.991 56.555 58.000 -0.757 0.000 0.915 278 F CB 1.954 40.720 39.000 -0.391 0.000 1.161 278 F HN 0.356 nan 8.300 nan 0.000 0.445 279 K N 3.641 123.665 120.400 -0.626 0.000 2.502 279 K HA 0.708 5.024 4.320 -0.005 0.000 0.254 279 K C -1.966 174.537 176.600 -0.163 0.000 0.947 279 K CA -0.449 55.620 56.287 -0.365 0.000 0.834 279 K CB 1.726 34.105 32.500 -0.202 0.000 1.112 279 K HN 0.517 nan 8.250 nan 0.000 0.427 280 V N 4.449 124.291 119.914 -0.121 0.000 2.448 280 V HA 0.292 4.409 4.120 -0.005 0.000 0.295 280 V C -0.507 175.542 176.094 -0.074 0.000 1.025 280 V CA -0.860 61.401 62.300 -0.066 0.000 0.859 280 V CB 1.692 33.490 31.823 -0.043 0.000 0.988 280 V HN 0.761 nan 8.190 nan 0.000 0.431 281 Q N 4.221 123.998 119.800 -0.039 0.000 2.257 281 Q HA 0.704 5.041 4.340 -0.005 0.000 0.255 281 Q C -1.406 174.594 176.000 0.000 0.000 0.920 281 Q CA -0.520 55.266 55.803 -0.029 0.000 0.927 281 Q CB 2.014 30.750 28.738 -0.005 0.000 1.229 281 Q HN 0.527 nan 8.270 nan 0.000 0.433 282 L N 2.380 123.600 121.223 -0.006 0.000 2.354 282 L HA 0.628 4.965 4.340 -0.005 0.000 0.264 282 L C -0.437 176.595 176.870 0.270 0.000 1.008 282 L CA -0.733 54.167 54.840 0.100 0.000 0.819 282 L CB 1.810 43.874 42.059 0.008 0.000 1.339 282 L HN 0.584 nan 8.230 nan 0.000 0.420 283 R N 0.252 120.967 120.500 0.357 0.000 2.807 283 R HA 0.650 4.987 4.340 -0.005 0.000 0.276 283 R C -1.239 175.201 176.300 0.233 0.000 0.979 283 R CA -1.045 55.252 56.100 0.330 0.000 0.928 283 R CB 1.644 32.038 30.300 0.157 0.000 1.191 283 R HN 0.360 nan 8.270 nan 0.000 0.471 284 K N 1.854 122.227 120.400 -0.045 0.000 2.322 284 K HA 0.175 4.492 4.320 -0.005 0.000 0.283 284 K C -0.368 176.141 176.600 -0.151 0.000 1.042 284 K CA -0.228 55.855 56.287 -0.340 0.000 0.958 284 K CB 1.091 33.289 32.500 -0.504 0.000 0.984 284 K HN 0.428 nan 8.250 nan 0.000 0.473 285 R N 2.212 122.628 120.500 -0.140 0.000 2.561 285 R HA 0.224 4.560 4.340 -0.005 0.000 0.297 285 R C -0.948 175.299 176.300 -0.089 0.000 0.969 285 R CA -0.781 55.274 56.100 -0.074 0.000 0.879 285 R CB 1.355 31.642 30.300 -0.022 0.000 1.178 285 R HN 0.500 nan 8.270 nan 0.000 0.445 286 R N 2.876 123.335 120.500 -0.070 0.000 2.390 286 R HA 0.446 4.783 4.340 -0.005 0.000 0.291 286 R C -1.175 175.098 176.300 -0.046 0.000 1.070 286 R CA -0.332 55.730 56.100 -0.064 0.000 1.014 286 R CB 1.037 31.303 30.300 -0.056 0.000 1.007 286 R HN 0.365 nan 8.270 nan 0.000 0.466 287 V N 3.826 123.713 119.914 -0.045 0.000 2.876 287 V HA 0.372 4.489 4.120 -0.005 0.000 0.312 287 V C -0.655 175.419 176.094 -0.033 0.000 1.085 287 V CA -0.915 61.365 62.300 -0.035 0.000 0.945 287 V CB 2.148 33.953 31.823 -0.030 0.000 1.017 287 V HN 0.725 nan 8.190 nan 0.000 0.428 288 K N 2.546 122.929 120.400 -0.030 0.000 2.156 288 K HA 0.690 5.006 4.320 -0.005 0.000 0.254 288 K C 0.410 176.995 176.600 -0.025 0.000 0.950 288 K CA 0.797 57.068 56.287 -0.027 0.000 0.849 288 K CB 1.335 33.819 32.500 -0.026 0.000 1.100 288 K HN 1.262 nan 8.250 nan 0.000 0.434 289 N N 0.000 118.686 118.700 -0.023 0.000 1.763 289 N HA 0.000 4.737 4.740 -0.005 0.000 0.220 289 N CA 0.000 53.037 53.050 -0.021 0.000 0.885 289 N CB 0.000 38.475 38.487 -0.021 0.000 1.341 289 N HN 0.000 nan 8.380 nan 0.000 0.667