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 2j59_1_E DATA FIRST_RESID 16 DATA SEQUENCE GSMRILMVGL DAAGKTTILY KLKLGEIVTT IPTIGFNVET VEYKNISFTV DATA SEQUENCE WDVGGLDKIR PLWRHYFQNT QGLIFVVDSN DRERVNEARE ELMRMLAEDE DATA SEQUENCE LRDAVLLVFA NKQDLPNAMN AAEITDKLGL HSLRHRNWYI QATCATSGDG DATA SEQUENCE LYEGLDWLSN QLRNQ 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 16 G HA2 0.000 nan 3.960 nan 0.000 0.244 16 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 16 G C 0.000 174.812 174.900 -0.147 0.000 0.946 16 G CA 0.000 45.034 45.100 -0.111 0.000 0.502 17 S N -0.357 115.254 115.700 -0.148 0.000 2.568 17 S HA 0.840 5.310 4.470 -0.000 0.000 0.293 17 S C -0.815 173.670 174.600 -0.193 0.000 1.089 17 S CA -0.458 57.646 58.200 -0.160 0.000 0.945 17 S CB 2.347 65.503 63.200 -0.073 0.000 1.077 17 S HN 0.724 nan 8.310 nan 0.000 0.485 18 M N 2.328 121.798 119.600 -0.217 0.000 2.277 18 M HA 0.432 4.912 4.480 -0.000 0.000 0.282 18 M C -1.189 175.134 176.300 0.037 0.000 1.074 18 M CA -0.385 54.837 55.300 -0.130 0.000 0.954 18 M CB 2.096 34.545 32.600 -0.251 0.000 1.672 18 M HN 0.925 nan 8.290 nan 0.000 0.471 19 R N 5.056 125.609 120.500 0.088 0.000 2.221 19 R HA 0.560 4.900 4.340 -0.000 0.000 0.327 19 R C -1.420 174.995 176.300 0.192 0.000 1.033 19 R CA -0.355 55.849 56.100 0.174 0.000 0.887 19 R CB 0.678 31.067 30.300 0.148 0.000 1.057 19 R HN 0.618 nan 8.270 nan 0.000 0.455 20 I N 5.856 126.586 120.570 0.267 0.000 2.433 20 I HA 0.257 4.427 4.170 -0.000 0.000 0.292 20 I C -0.609 175.646 176.117 0.229 0.000 1.001 20 I CA -1.108 60.324 61.300 0.221 0.000 1.119 20 I CB 1.475 39.609 38.000 0.223 0.000 1.289 20 I HN 0.511 nan 8.210 nan 0.000 0.438 21 L N 7.523 128.821 121.223 0.125 0.000 2.287 21 L HA 0.555 4.895 4.340 -0.000 0.000 0.287 21 L C -0.512 176.354 176.870 -0.006 0.000 1.022 21 L CA -0.260 54.623 54.840 0.071 0.000 0.814 21 L CB 1.254 43.338 42.059 0.042 0.000 1.217 21 L HN 0.665 nan 8.230 nan 0.000 0.420 22 M N 7.302 126.878 119.600 -0.041 0.000 2.101 22 M HA 0.661 5.141 4.480 -0.000 0.000 0.340 22 M C -1.244 174.903 176.300 -0.255 0.000 1.057 22 M CA -0.526 54.707 55.300 -0.111 0.000 0.984 22 M CB 0.894 33.462 32.600 -0.054 0.000 1.560 22 M HN 0.541 nan 8.290 nan 0.000 0.435 23 V N 1.964 121.656 119.914 -0.371 0.000 3.156 23 V HA 1.142 5.262 4.120 -0.000 0.000 0.311 23 V C -0.208 175.483 176.094 -0.671 0.000 1.208 23 V CA -0.118 61.764 62.300 -0.695 0.000 1.063 23 V CB 1.306 32.365 31.823 -1.274 0.000 1.098 23 V HN 1.057 nan 8.190 nan 0.000 0.452 24 G N -0.575 107.813 108.800 -0.687 0.000 2.353 24 G HA2 0.295 4.255 3.960 -0.000 0.000 0.308 24 G HA3 0.295 4.255 3.960 -0.000 0.000 0.308 24 G C -1.257 173.649 174.900 0.009 0.000 1.418 24 G CA -0.715 43.991 45.100 -0.656 0.000 0.966 24 G HN 1.045 nan 8.290 nan 0.000 0.638 25 L N 1.271 122.524 121.223 0.051 0.000 2.492 25 L HA 0.181 4.521 4.340 -0.000 0.000 0.280 25 L C 1.075 178.000 176.870 0.091 0.000 1.240 25 L CA -0.336 54.592 54.840 0.147 0.000 0.831 25 L CB 0.161 42.280 42.059 0.100 0.000 1.100 25 L HN 0.813 nan 8.230 nan 0.000 0.505 26 D N 1.671 122.135 120.400 0.106 0.000 2.506 26 D HA 0.050 4.690 4.640 -0.000 0.000 0.234 26 D C 0.765 177.088 176.300 0.037 0.000 1.143 26 D CA 0.518 54.560 54.000 0.071 0.000 0.871 26 D CB 1.010 41.849 40.800 0.065 0.000 1.190 26 D HN 0.803 nan 8.370 nan 0.000 0.459 27 A N 1.050 123.885 122.820 0.025 0.000 3.383 27 A HA -0.198 4.122 4.320 -0.000 0.000 0.264 27 A C 1.674 179.256 177.584 -0.002 0.000 1.154 27 A CA 1.385 53.429 52.037 0.011 0.000 1.179 27 A CB -2.055 16.953 19.000 0.013 0.000 1.133 27 A HN 1.225 nan 8.150 nan 0.000 0.933 28 A N -1.245 121.566 122.820 -0.014 0.000 1.969 28 A HA 0.440 4.760 4.320 -0.000 0.000 0.218 28 A C 2.568 180.132 177.584 -0.033 0.000 1.169 28 A CA 2.272 54.288 52.037 -0.036 0.000 0.635 28 A CB -0.532 18.415 19.000 -0.088 0.000 0.810 28 A HN 2.746 nan 8.150 nan 0.000 0.445 29 G N -1.477 107.307 108.800 -0.025 0.000 2.155 29 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.130 29 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.130 29 G C 0.706 175.596 174.900 -0.017 0.000 1.027 29 G CA 0.447 45.533 45.100 -0.023 0.000 0.705 29 G HN 0.427 nan 8.290 nan 0.000 0.496 30 K N -0.086 120.305 120.400 -0.015 0.000 2.002 30 K HA -0.039 4.281 4.320 -0.000 0.000 0.209 30 K C 2.519 179.122 176.600 0.006 0.000 1.048 30 K CA 1.878 58.157 56.287 -0.012 0.000 0.930 30 K CB -0.316 32.160 32.500 -0.041 0.000 0.714 30 K HN 0.266 nan 8.250 nan 0.000 0.438 31 T N 0.946 115.522 114.554 0.037 0.000 2.746 31 T HA -0.118 4.232 4.350 -0.000 0.000 0.267 31 T C 1.955 176.734 174.700 0.130 0.000 1.039 31 T CA 1.759 63.921 62.100 0.104 0.000 1.142 31 T CB -0.416 68.533 68.868 0.136 0.000 0.866 31 T HN 0.279 nan 8.240 nan 0.000 0.444 32 T N 2.309 116.904 114.554 0.069 0.000 2.684 32 T HA -0.032 4.318 4.350 -0.000 0.000 0.267 32 T C 1.970 176.678 174.700 0.014 0.000 1.036 32 T CA 1.047 63.175 62.100 0.047 0.000 1.148 32 T CB -0.473 68.398 68.868 0.005 0.000 0.863 32 T HN 0.324 nan 8.240 nan 0.000 0.436 33 I N 0.529 121.084 120.570 -0.024 0.000 2.127 33 I HA -0.172 3.998 4.170 -0.000 0.000 0.241 33 I C 2.362 178.436 176.117 -0.072 0.000 1.075 33 I CA 0.961 62.223 61.300 -0.063 0.000 1.334 33 I CB -0.401 37.572 38.000 -0.044 0.000 1.040 33 I HN 0.164 nan 8.210 nan 0.000 0.405 34 L N 0.260 121.421 121.223 -0.103 0.000 2.012 34 L HA -0.265 4.075 4.340 -0.000 0.000 0.210 34 L C 2.273 178.929 176.870 -0.356 0.000 1.073 34 L CA 2.107 56.788 54.840 -0.264 0.000 0.748 34 L CB -0.844 40.965 42.059 -0.417 0.000 0.891 34 L HN 0.192 nan 8.230 nan 0.000 0.431 35 Y N -1.083 119.208 120.300 -0.014 0.000 2.475 35 Y HA -0.104 4.446 4.550 0.000 0.000 0.289 35 Y C 2.463 178.352 175.900 -0.017 0.000 1.121 35 Y CA 0.882 58.974 58.100 -0.013 0.000 1.257 35 Y CB -0.164 38.285 38.460 -0.018 0.000 1.026 35 Y HN 0.168 nan 8.280 nan 0.000 0.555 36 K N 1.126 121.563 120.400 0.062 0.000 2.032 36 K HA -0.155 4.165 4.320 -0.000 0.000 0.209 36 K C 1.626 178.220 176.600 -0.009 0.000 1.048 36 K CA 1.593 57.881 56.287 0.002 0.000 0.927 36 K CB -0.591 31.875 32.500 -0.057 0.000 0.712 36 K HN 0.299 nan 8.250 nan 0.000 0.441 37 L N 0.000 121.207 121.223 -0.028 0.000 2.072 37 L HA -0.094 4.246 4.340 -0.000 0.000 0.205 37 L C 2.417 179.313 176.870 0.043 0.000 1.079 37 L CA 1.273 56.120 54.840 0.011 0.000 0.752 37 L CB -0.419 41.630 42.059 -0.017 0.000 0.906 37 L HN 0.128 nan 8.230 nan 0.000 0.436 38 K N 0.574 120.974 120.400 -0.000 0.000 2.062 38 K HA -0.038 4.282 4.320 -0.000 0.000 0.205 38 K C 1.615 178.272 176.600 0.094 0.000 1.051 38 K CA 1.556 57.861 56.287 0.031 0.000 0.941 38 K CB 0.058 32.534 32.500 -0.041 0.000 0.719 38 K HN 0.196 nan 8.250 nan 0.000 0.440 39 L N -1.642 119.655 121.223 0.122 0.000 2.817 39 L HA 0.327 4.667 4.340 -0.000 0.000 0.248 39 L C 0.767 177.684 176.870 0.077 0.000 1.133 39 L CA 0.155 55.063 54.840 0.113 0.000 0.935 39 L CB 0.624 42.770 42.059 0.145 0.000 1.266 39 L HN 0.433 nan 8.230 nan 0.000 0.535 40 G N 1.251 110.091 108.800 0.067 0.000 2.203 40 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.263 40 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.263 40 G C 0.007 174.922 174.900 0.025 0.000 1.012 40 G CA 0.393 45.517 45.100 0.039 0.000 0.749 40 G HN 0.474 nan 8.290 nan 0.000 0.512 41 E N -1.082 119.140 120.200 0.038 0.000 2.244 41 E HA 0.588 4.938 4.350 -0.000 0.000 0.266 41 E C 0.091 176.704 176.600 0.021 0.000 0.914 41 E CA -1.124 55.290 56.400 0.024 0.000 0.794 41 E CB 1.564 31.280 29.700 0.027 0.000 1.210 41 E HN 0.237 nan 8.360 nan 0.000 0.414 42 I N 3.158 123.730 120.570 0.002 0.000 2.269 42 I HA 0.079 4.249 4.170 -0.000 0.000 0.293 42 I C 0.200 176.315 176.117 -0.003 0.000 1.106 42 I CA -0.634 60.665 61.300 -0.002 0.000 1.248 42 I CB 0.033 38.023 38.000 -0.016 0.000 1.444 42 I HN 0.227 nan 8.210 nan 0.000 0.497 43 V N 2.069 121.987 119.914 0.007 0.000 2.881 43 V HA 0.339 4.459 4.120 -0.000 0.000 0.303 43 V C 0.651 176.726 176.094 -0.031 0.000 1.070 43 V CA -0.418 61.865 62.300 -0.028 0.000 1.074 43 V CB 0.918 32.695 31.823 -0.076 0.000 1.012 43 V HN 0.600 nan 8.190 nan 0.000 0.482 44 T N 3.949 118.475 114.554 -0.047 0.000 2.870 44 T HA 0.471 4.821 4.350 -0.000 0.000 0.300 44 T C 0.381 175.053 174.700 -0.047 0.000 0.989 44 T CA 0.580 62.656 62.100 -0.041 0.000 1.139 44 T CB 0.325 69.167 68.868 -0.043 0.000 0.920 44 T HN 1.285 nan 8.240 nan 0.000 0.537 45 T N 0.689 115.227 114.554 -0.027 0.000 2.906 45 T HA 0.796 5.146 4.350 -0.000 0.000 0.295 45 T C -0.384 174.309 174.700 -0.012 0.000 1.075 45 T CA -1.086 61.004 62.100 -0.018 0.000 1.005 45 T CB 1.141 70.013 68.868 0.007 0.000 1.136 45 T HN 0.651 nan 8.240 nan 0.000 0.498 46 I N -1.872 118.694 120.570 -0.008 0.000 3.108 46 I HA 0.777 4.947 4.170 -0.000 0.000 0.312 46 I C -2.861 173.263 176.117 0.012 0.000 1.095 46 I CA -3.268 58.032 61.300 -0.001 0.000 1.000 46 I CB 1.318 39.314 38.000 -0.006 0.000 1.229 46 I HN 0.366 nan 8.210 nan 0.000 0.454 47 P HA 0.090 nan 4.420 nan 0.000 0.261 47 P C -0.698 176.624 177.300 0.037 0.000 1.183 47 P CA 0.202 63.320 63.100 0.031 0.000 0.761 47 P CB 0.177 31.895 31.700 0.030 0.000 0.785 48 T N 5.006 119.591 114.554 0.052 0.000 2.738 48 T HA 0.198 4.548 4.350 -0.000 0.000 0.293 48 T C 0.567 175.316 174.700 0.081 0.000 0.913 48 T CA -0.069 62.067 62.100 0.060 0.000 1.103 48 T CB -0.185 68.730 68.868 0.078 0.000 0.880 48 T HN 0.169 nan 8.240 nan 0.000 0.526 49 I N 4.358 124.966 120.570 0.064 0.000 2.316 49 I HA 0.487 4.657 4.170 -0.000 0.000 0.286 49 I C 1.142 177.317 176.117 0.097 0.000 1.107 49 I CA 0.176 61.523 61.300 0.079 0.000 1.219 49 I CB -0.618 37.413 38.000 0.051 0.000 1.455 49 I HN 0.933 nan 8.210 nan 0.000 0.498 50 G N 6.455 115.360 108.800 0.174 0.000 2.254 50 G HA2 -0.020 3.940 3.960 -0.000 0.000 0.193 50 G HA3 -0.020 3.940 3.960 -0.000 0.000 0.193 50 G C -0.989 174.149 174.900 0.396 0.000 1.233 50 G CA -0.219 45.047 45.100 0.276 0.000 1.290 50 G HN 0.505 nan 8.290 nan 0.000 0.517 51 F N -0.220 119.841 119.950 0.184 0.000 2.713 51 F HA 0.819 5.346 4.527 0.000 0.000 0.311 51 F C -1.237 174.635 175.800 0.121 0.000 1.141 51 F CA -1.522 56.574 58.000 0.159 0.000 0.939 51 F CB 1.084 40.263 39.000 0.298 0.000 1.325 51 F HN 0.497 nan 8.300 nan 0.000 0.453 52 N N 0.784 119.596 118.700 0.186 0.000 2.272 52 N HA 0.646 5.386 4.740 -0.000 0.000 0.305 52 N C -1.884 173.709 175.510 0.138 0.000 1.103 52 N CA -0.661 52.448 53.050 0.098 0.000 0.791 52 N CB 2.845 41.432 38.487 0.167 0.000 1.356 52 N HN 0.688 nan 8.380 nan 0.000 0.486 53 V N 1.188 121.096 119.914 -0.011 0.000 2.638 53 V HA 0.477 4.597 4.120 -0.000 0.000 0.306 53 V C -1.362 174.596 176.094 -0.226 0.000 1.052 53 V CA -0.380 61.740 62.300 -0.299 0.000 0.885 53 V CB 1.786 33.048 31.823 -0.935 0.000 0.999 53 V HN 0.569 nan 8.190 nan 0.000 0.424 54 E N 3.064 123.127 120.200 -0.229 0.000 2.356 54 E HA 0.444 4.794 4.350 -0.000 0.000 0.275 54 E C -1.096 175.449 176.600 -0.091 0.000 0.904 54 E CA -0.620 55.694 56.400 -0.142 0.000 0.757 54 E CB 2.373 31.968 29.700 -0.175 0.000 1.232 54 E HN 0.635 nan 8.360 nan 0.000 0.442 55 T N 1.008 115.543 114.554 -0.032 0.000 2.767 55 T HA 0.394 4.744 4.350 -0.000 0.000 0.288 55 T C -0.042 174.694 174.700 0.060 0.000 0.963 55 T CA -0.459 61.658 62.100 0.029 0.000 1.019 55 T CB 0.760 69.648 68.868 0.032 0.000 0.923 55 T HN 0.092 nan 8.240 nan 0.000 0.468 56 V N 4.276 124.264 119.914 0.125 0.000 2.384 56 V HA 0.318 4.438 4.120 -0.000 0.000 0.287 56 V C 0.006 176.251 176.094 0.253 0.000 1.020 56 V CA -0.965 61.427 62.300 0.154 0.000 0.850 56 V CB 1.546 33.439 31.823 0.117 0.000 0.987 56 V HN 0.760 nan 8.190 nan 0.000 0.436 57 E N 4.241 124.557 120.200 0.194 0.000 2.152 57 E HA 0.348 4.698 4.350 -0.000 0.000 0.285 57 E C -1.289 175.468 176.600 0.262 0.000 1.043 57 E CA -0.230 56.285 56.400 0.191 0.000 0.839 57 E CB 1.809 31.567 29.700 0.096 0.000 1.069 57 E HN 0.653 nan 8.360 nan 0.000 0.399 58 Y N 1.589 121.997 120.300 0.181 0.000 2.396 58 Y HA 0.133 4.683 4.550 -0.000 0.000 0.332 58 Y C -0.215 175.751 175.900 0.111 0.000 1.034 58 Y CA -0.849 57.320 58.100 0.115 0.000 1.057 58 Y CB 1.111 39.639 38.460 0.112 0.000 1.220 58 Y HN 0.474 nan 8.280 nan 0.000 0.440 59 K N 5.744 125.836 120.400 -0.514 0.000 3.356 59 K HA -0.340 3.980 4.320 -0.000 0.000 0.270 59 K C -0.158 176.361 176.600 -0.135 0.000 0.901 59 K CA 1.124 57.188 56.287 -0.371 0.000 0.688 59 K CB -1.097 31.129 32.500 -0.457 0.000 1.460 59 K HN 0.908 nan 8.250 nan 0.000 0.458 60 N N -1.489 117.155 118.700 -0.093 0.000 2.714 60 N HA -0.224 4.516 4.740 -0.000 0.000 0.250 60 N C -0.391 175.078 175.510 -0.070 0.000 1.117 60 N CA 1.690 54.702 53.050 -0.064 0.000 0.719 60 N CB -0.972 37.474 38.487 -0.069 0.000 1.081 60 N HN 0.515 nan 8.380 nan 0.000 0.557 61 I N 0.114 120.649 120.570 -0.060 0.000 2.433 61 I HA 0.165 4.335 4.170 -0.000 0.000 0.292 61 I C 0.412 176.429 176.117 -0.166 0.000 1.001 61 I CA -0.620 60.554 61.300 -0.210 0.000 1.119 61 I CB 2.060 39.778 38.000 -0.470 0.000 1.289 61 I HN -0.063 nan 8.210 nan 0.000 0.438 62 S N 6.739 122.331 115.700 -0.181 0.000 2.473 62 S HA 0.420 4.890 4.470 -0.000 0.000 0.312 62 S C -0.579 173.945 174.600 -0.126 0.000 1.087 62 S CA -0.461 57.700 58.200 -0.065 0.000 1.077 62 S CB -0.389 62.792 63.200 -0.032 0.000 1.065 62 S HN 0.308 nan 8.310 nan 0.000 0.510 63 F N 3.645 123.627 119.950 0.053 0.000 2.438 63 F HA 0.219 4.746 4.527 -0.000 0.000 0.360 63 F C 1.284 177.109 175.800 0.042 0.000 1.118 63 F CA -0.288 57.743 58.000 0.053 0.000 1.164 63 F CB 0.840 39.872 39.000 0.054 0.000 1.131 63 F HN 0.293 nan 8.300 nan 0.000 0.527 64 T N 4.328 118.999 114.554 0.194 0.000 2.723 64 T HA 0.358 4.708 4.350 -0.000 0.000 0.297 64 T C -0.122 174.687 174.700 0.182 0.000 0.925 64 T CA -0.415 61.767 62.100 0.137 0.000 1.030 64 T CB 0.409 69.367 68.868 0.149 0.000 0.905 64 T HN 0.187 nan 8.240 nan 0.000 0.502 65 V N 4.684 124.636 119.914 0.064 0.000 2.328 65 V HA 0.321 4.441 4.120 -0.000 0.000 0.278 65 V C -0.683 175.406 176.094 -0.009 0.000 1.021 65 V CA -1.128 61.223 62.300 0.086 0.000 0.838 65 V CB 0.770 32.611 31.823 0.030 0.000 0.999 65 V HN 0.846 nan 8.190 nan 0.000 0.447 66 W N 3.091 124.402 121.300 0.018 0.000 2.342 66 W HA 0.444 5.104 4.660 -0.000 0.000 0.310 66 W C 0.221 176.694 176.519 -0.075 0.000 1.128 66 W CA -0.531 56.813 57.345 -0.001 0.000 1.322 66 W CB 0.673 30.113 29.460 -0.034 0.000 1.251 66 W HN 0.588 nan 8.180 nan 0.000 0.439 67 D N 3.323 123.796 120.400 0.122 0.000 2.412 67 D HA 0.346 4.986 4.640 -0.000 0.000 0.224 67 D C -1.201 175.130 176.300 0.053 0.000 1.093 67 D CA -0.251 53.770 54.000 0.035 0.000 0.850 67 D CB 0.922 41.730 40.800 0.013 0.000 1.046 67 D HN 0.051 nan 8.370 nan 0.000 0.507 68 V N 3.792 123.651 119.914 -0.092 0.000 2.417 68 V HA 0.639 4.760 4.120 -0.000 0.000 0.291 68 V C 1.272 177.366 176.094 0.000 0.000 1.024 68 V CA -0.816 61.401 62.300 -0.138 0.000 0.861 68 V CB 1.613 33.092 31.823 -0.573 0.000 0.985 68 V HN 0.718 nan 8.190 nan 0.000 0.436 69 G N 2.908 111.795 108.800 0.145 0.000 2.414 69 G HA2 0.369 4.329 3.960 -0.000 0.000 0.236 69 G HA3 0.369 4.329 3.960 -0.000 0.000 0.236 69 G C 0.863 175.980 174.900 0.362 0.000 1.293 69 G CA 0.331 45.547 45.100 0.195 0.000 0.869 69 G HN 1.117 nan 8.290 nan 0.000 0.556 70 G N 1.029 110.013 108.800 0.307 0.000 3.453 70 G HA2 0.301 4.261 3.960 -0.000 0.000 0.263 70 G HA3 0.301 4.261 3.960 -0.000 0.000 0.263 70 G C 0.445 175.474 174.900 0.216 0.000 1.060 70 G CA -0.388 44.977 45.100 0.441 0.000 0.793 70 G HN 0.529 nan 8.290 nan 0.000 0.532 71 L N 2.030 123.335 121.223 0.137 0.000 2.514 71 L HA 0.117 4.457 4.340 -0.000 0.000 0.280 71 L C 1.663 178.538 176.870 0.009 0.000 1.223 71 L CA 0.108 54.986 54.840 0.063 0.000 0.864 71 L CB 0.757 42.847 42.059 0.053 0.000 1.118 71 L HN 0.367 nan 8.230 nan 0.000 0.494 72 D N 2.275 122.665 120.400 -0.016 0.000 2.133 72 D HA -0.259 4.380 4.640 -0.000 0.000 0.192 72 D C 1.184 177.433 176.300 -0.084 0.000 1.001 72 D CA 1.812 55.774 54.000 -0.064 0.000 0.844 72 D CB -0.252 40.523 40.800 -0.040 0.000 0.944 72 D HN 0.488 nan 8.370 nan 0.000 0.447 73 K N 0.390 120.763 120.400 -0.044 0.000 2.209 73 K HA -0.032 4.288 4.320 -0.000 0.000 0.204 73 K C 2.183 178.753 176.600 -0.050 0.000 1.048 73 K CA 1.026 57.289 56.287 -0.040 0.000 0.940 73 K CB -0.327 32.164 32.500 -0.015 0.000 0.729 73 K HN 0.612 nan 8.250 nan 0.000 0.451 74 I N -3.205 117.338 120.570 -0.046 0.000 3.976 74 I HA 0.183 4.353 4.170 -0.000 0.000 0.337 74 I C 1.583 177.632 176.117 -0.114 0.000 1.359 74 I CA -0.307 60.978 61.300 -0.025 0.000 1.098 74 I CB 0.222 38.260 38.000 0.064 0.000 1.027 74 I HN -0.191 nan 8.210 nan 0.000 0.394 75 R N 1.871 122.179 120.500 -0.321 0.000 2.105 75 R HA -0.053 4.287 4.340 -0.000 0.000 0.239 75 R C -0.529 175.433 176.300 -0.562 0.000 1.135 75 R CA 1.644 57.236 56.100 -0.846 0.000 0.967 75 R CB -1.545 28.203 30.300 -0.921 0.000 0.861 75 R HN 0.392 nan 8.270 nan 0.000 0.442 76 P HA -0.132 nan 4.420 nan 0.000 0.223 76 P C 0.777 178.060 177.300 -0.029 0.000 1.144 76 P CA 1.137 64.171 63.100 -0.112 0.000 0.783 76 P CB -0.005 31.655 31.700 -0.067 0.000 0.771 77 L N -3.255 117.950 121.223 -0.031 0.000 2.395 77 L HA -0.042 4.298 4.340 -0.000 0.000 0.218 77 L C 2.008 179.056 176.870 0.297 0.000 1.130 77 L CA 0.553 55.384 54.840 -0.015 0.000 0.826 77 L CB -0.822 41.234 42.059 -0.005 0.000 0.941 77 L HN 0.043 nan 8.230 nan 0.000 0.451 78 W N 1.771 123.120 121.300 0.082 0.000 2.321 78 W HA -0.225 4.435 4.660 0.000 0.000 0.306 78 W C 2.743 179.029 176.519 -0.387 0.000 1.217 78 W CA 1.480 58.869 57.345 0.073 0.000 1.257 78 W CB -0.827 28.720 29.460 0.145 0.000 1.145 78 W HN 0.312 nan 8.180 nan 0.000 0.509 79 R N -0.523 119.679 120.500 -0.496 0.000 2.193 79 R HA -0.128 4.212 4.340 -0.000 0.000 0.229 79 R C 1.719 177.654 176.300 -0.608 0.000 1.110 79 R CA 1.907 57.240 56.100 -1.278 0.000 0.988 79 R CB -1.797 28.152 30.300 -0.585 0.000 0.871 79 R HN 0.327 nan 8.270 nan 0.000 0.458 80 H N -0.802 118.028 119.070 -0.401 0.000 2.518 80 H HA -0.086 4.470 4.556 -0.000 0.000 0.289 80 H C 0.535 175.546 175.328 -0.528 0.000 1.051 80 H CA 1.365 57.153 56.048 -0.433 0.000 1.280 80 H CB 0.094 29.549 29.762 -0.510 0.000 1.380 80 H HN 0.397 nan 8.280 nan 0.000 0.566 81 Y N -1.683 118.496 120.300 -0.201 0.000 2.467 81 Y HA 0.034 4.584 4.550 -0.000 0.000 0.250 81 Y C 1.464 177.342 175.900 -0.036 0.000 1.155 81 Y CA -0.537 57.415 58.100 -0.246 0.000 1.249 81 Y CB 0.214 38.523 38.460 -0.252 0.000 1.146 81 Y HN 0.026 nan 8.280 nan 0.000 0.524 82 F N 0.790 120.757 119.950 0.028 0.000 2.146 82 F HA -0.132 4.395 4.527 0.000 0.000 0.298 82 F C 1.557 177.332 175.800 -0.042 0.000 1.096 82 F CA 0.487 58.492 58.000 0.008 0.000 1.275 82 F CB -1.001 38.022 39.000 0.037 0.000 1.008 82 F HN 0.070 nan 8.300 nan 0.000 0.480 83 Q N 1.462 121.334 119.800 0.119 0.000 2.263 83 Q HA -0.057 4.283 4.340 -0.000 0.000 0.289 83 Q C 0.318 176.314 176.000 -0.007 0.000 1.061 83 Q CA 0.362 56.183 55.803 0.030 0.000 0.927 83 Q CB 0.107 28.828 28.738 -0.027 0.000 1.154 83 Q HN 0.330 nan 8.270 nan 0.000 0.378 84 N N 1.341 120.043 118.700 0.004 0.000 2.909 84 N HA -0.148 4.592 4.740 -0.000 0.000 0.242 84 N C -1.019 174.496 175.510 0.008 0.000 0.975 84 N CA 1.361 54.410 53.050 -0.001 0.000 0.921 84 N CB -1.706 36.775 38.487 -0.010 0.000 1.112 84 N HN 0.545 nan 8.380 nan 0.000 0.581 85 T N 1.338 115.900 114.554 0.015 0.000 2.817 85 T HA 0.082 4.432 4.350 -0.000 0.000 0.295 85 T C 1.614 176.329 174.700 0.025 0.000 0.958 85 T CA 0.296 62.412 62.100 0.027 0.000 1.157 85 T CB 1.106 69.994 68.868 0.034 0.000 0.898 85 T HN 0.179 nan 8.240 nan 0.000 0.536 86 Q N 1.696 121.521 119.800 0.041 0.000 2.349 86 Q HA 0.217 4.557 4.340 -0.000 0.000 0.209 86 Q C 1.159 177.187 176.000 0.047 0.000 0.920 86 Q CA 0.029 55.850 55.803 0.032 0.000 0.901 86 Q CB 0.596 29.347 28.738 0.023 0.000 1.021 86 Q HN 0.759 nan 8.270 nan 0.000 0.519 87 G N 0.362 109.210 108.800 0.080 0.000 2.687 87 G HA2 0.519 4.479 3.960 -0.000 0.000 0.301 87 G HA3 0.519 4.479 3.960 -0.000 0.000 0.301 87 G C -1.915 173.038 174.900 0.088 0.000 1.416 87 G CA -0.442 44.721 45.100 0.106 0.000 1.005 87 G HN -0.072 nan 8.290 nan 0.000 0.509 88 L N 2.335 123.605 121.223 0.078 0.000 2.282 88 L HA 0.612 4.952 4.340 -0.000 0.000 0.288 88 L C -0.193 176.690 176.870 0.022 0.000 1.033 88 L CA -0.954 53.907 54.840 0.035 0.000 0.807 88 L CB 1.293 43.357 42.059 0.010 0.000 1.209 88 L HN 0.411 nan 8.230 nan 0.000 0.423 89 I N 4.908 125.460 120.570 -0.029 0.000 2.355 89 I HA 0.236 4.406 4.170 -0.000 0.000 0.288 89 I C -0.968 175.117 176.117 -0.054 0.000 0.999 89 I CA -0.494 60.736 61.300 -0.117 0.000 1.163 89 I CB 1.153 39.026 38.000 -0.212 0.000 1.316 89 I HN 0.433 nan 8.210 nan 0.000 0.454 90 F N 7.787 127.637 119.950 -0.167 0.000 2.361 90 F HA 0.492 5.019 4.527 0.000 0.000 0.364 90 F C -0.356 175.411 175.800 -0.054 0.000 1.120 90 F CA -0.529 57.402 58.000 -0.116 0.000 1.102 90 F CB 0.967 39.910 39.000 -0.094 0.000 1.183 90 F HN 0.051 nan 8.300 nan 0.000 0.476 91 V N 6.900 126.558 119.914 -0.427 0.000 2.439 91 V HA 0.478 4.598 4.120 -0.000 0.000 0.282 91 V C -0.423 175.487 176.094 -0.307 0.000 1.039 91 V CA -0.732 61.458 62.300 -0.184 0.000 0.913 91 V CB 1.325 33.105 31.823 -0.072 0.000 0.983 91 V HN 0.515 nan 8.190 nan 0.000 0.460 92 V N 3.105 122.979 119.914 -0.067 0.000 2.604 92 V HA 0.369 4.489 4.120 -0.000 0.000 0.305 92 V C -0.323 175.772 176.094 0.002 0.000 1.043 92 V CA -0.708 61.581 62.300 -0.017 0.000 0.888 92 V CB 2.091 33.978 31.823 0.107 0.000 0.995 92 V HN 0.898 nan 8.190 nan 0.000 0.429 93 D N 2.702 123.101 120.400 -0.002 0.000 2.344 93 D HA 0.135 4.775 4.640 -0.000 0.000 0.253 93 D C 1.113 177.421 176.300 0.013 0.000 1.255 93 D CA 0.241 54.241 54.000 0.001 0.000 0.894 93 D CB 1.399 42.199 40.800 -0.000 0.000 1.067 93 D HN 0.488 nan 8.370 nan 0.000 0.492 94 S N 3.187 118.893 115.700 0.010 0.000 2.481 94 S HA -0.149 4.321 4.470 -0.000 0.000 0.231 94 S C 1.557 176.162 174.600 0.008 0.000 0.996 94 S CA 0.330 58.538 58.200 0.013 0.000 0.942 94 S CB -0.078 63.127 63.200 0.008 0.000 0.768 94 S HN 0.583 nan 8.310 nan 0.000 0.520 95 N N 1.650 120.353 118.700 0.004 0.000 2.463 95 N HA -0.050 4.690 4.740 -0.000 0.000 0.181 95 N C -0.120 175.394 175.510 0.007 0.000 1.078 95 N CA 0.414 53.465 53.050 0.003 0.000 0.902 95 N CB 0.122 38.608 38.487 -0.002 0.000 0.970 95 N HN 0.018 nan 8.380 nan 0.000 0.451 96 D N 0.282 120.689 120.400 0.012 0.000 2.564 96 D HA 0.168 4.808 4.640 -0.000 0.000 0.226 96 D C 0.690 177.002 176.300 0.020 0.000 1.149 96 D CA -0.120 53.889 54.000 0.015 0.000 0.994 96 D CB 0.062 40.873 40.800 0.019 0.000 1.029 96 D HN 0.174 nan 8.370 nan 0.000 0.517 97 R N 0.877 121.386 120.500 0.015 0.000 2.096 97 R HA -0.134 4.206 4.340 -0.000 0.000 0.235 97 R C 1.838 178.148 176.300 0.016 0.000 1.127 97 R CA 1.302 57.411 56.100 0.015 0.000 0.968 97 R CB 0.151 30.457 30.300 0.010 0.000 0.861 97 R HN 0.509 nan 8.270 nan 0.000 0.440 98 E N 0.382 120.591 120.200 0.015 0.000 2.204 98 E HA -0.177 4.173 4.350 -0.000 0.000 0.195 98 E C 1.278 177.890 176.600 0.020 0.000 0.990 98 E CA 0.927 57.336 56.400 0.015 0.000 0.821 98 E CB -0.026 29.681 29.700 0.012 0.000 0.750 98 E HN 0.254 nan 8.360 nan 0.000 0.477 99 R N 0.487 121.003 120.500 0.027 0.000 2.472 99 R HA 0.181 4.521 4.340 -0.000 0.000 0.279 99 R C 1.867 178.199 176.300 0.053 0.000 0.953 99 R CA 0.033 56.156 56.100 0.038 0.000 1.088 99 R CB 0.734 31.058 30.300 0.040 0.000 1.197 99 R HN 0.036 nan 8.270 nan 0.000 0.536 100 V N 1.758 121.700 119.914 0.046 0.000 2.407 100 V HA -0.267 3.853 4.120 -0.000 0.000 0.248 100 V C 1.952 178.077 176.094 0.052 0.000 1.055 100 V CA 1.922 64.256 62.300 0.056 0.000 1.049 100 V CB -0.383 31.463 31.823 0.039 0.000 0.662 100 V HN 0.427 nan 8.190 nan 0.000 0.455 101 N N -0.356 118.364 118.700 0.034 0.000 2.188 101 N HA -0.230 4.510 4.740 -0.000 0.000 0.184 101 N C 1.965 177.495 175.510 0.034 0.000 1.018 101 N CA 1.751 54.815 53.050 0.022 0.000 0.858 101 N CB -0.067 38.428 38.487 0.012 0.000 0.989 101 N HN 0.725 nan 8.380 nan 0.000 0.426 102 E N 0.367 120.595 120.200 0.047 0.000 2.077 102 E HA -0.156 4.194 4.350 -0.000 0.000 0.193 102 E C 1.869 178.536 176.600 0.111 0.000 0.989 102 E CA 1.040 57.476 56.400 0.060 0.000 0.800 102 E CB -0.082 29.650 29.700 0.053 0.000 0.746 102 E HN 0.408 nan 8.360 nan 0.000 0.452 103 A N 1.668 124.582 122.820 0.157 0.000 1.883 103 A HA -0.239 4.081 4.320 -0.000 0.000 0.217 103 A C 2.207 179.910 177.584 0.198 0.000 1.186 103 A CA 1.731 53.952 52.037 0.306 0.000 0.624 103 A CB -0.676 18.526 19.000 0.337 0.000 0.822 103 A HN 0.269 nan 8.150 nan 0.000 0.444 104 R N -0.012 120.525 120.500 0.061 0.000 2.096 104 R HA -0.218 4.122 4.340 -0.000 0.000 0.240 104 R C 2.043 178.307 176.300 -0.060 0.000 1.139 104 R CA 2.072 58.138 56.100 -0.057 0.000 0.952 104 R CB -0.365 29.905 30.300 -0.050 0.000 0.854 104 R HN 0.713 nan 8.270 nan 0.000 0.436 105 E N -0.207 119.992 120.200 -0.002 0.000 2.077 105 E HA -0.189 4.161 4.350 -0.000 0.000 0.193 105 E C 2.015 178.631 176.600 0.027 0.000 0.989 105 E CA 1.133 57.535 56.400 0.003 0.000 0.800 105 E CB -0.004 29.704 29.700 0.013 0.000 0.746 105 E HN 0.397 nan 8.360 nan 0.000 0.452 106 E N 0.752 121.009 120.200 0.095 0.000 2.072 106 E HA -0.164 4.186 4.350 -0.000 0.000 0.191 106 E C 2.205 178.920 176.600 0.191 0.000 0.985 106 E CA 0.493 57.008 56.400 0.191 0.000 0.801 106 E CB -0.279 29.635 29.700 0.356 0.000 0.750 106 E HN 0.153 nan 8.360 nan 0.000 0.452 107 L N 0.734 121.915 121.223 -0.069 0.000 1.989 107 L HA -0.171 4.169 4.340 -0.000 0.000 0.211 107 L C 2.193 178.943 176.870 -0.200 0.000 1.071 107 L CA 1.693 56.279 54.840 -0.422 0.000 0.749 107 L CB -0.513 40.973 42.059 -0.955 0.000 0.890 107 L HN 0.043 nan 8.230 nan 0.000 0.431 108 M N -0.763 118.747 119.600 -0.150 0.000 2.117 108 M HA -0.164 4.316 4.480 -0.000 0.000 0.262 108 M C 2.439 178.719 176.300 -0.034 0.000 1.065 108 M CA 1.550 56.789 55.300 -0.101 0.000 1.114 108 M CB -1.229 31.319 32.600 -0.086 0.000 1.361 108 M HN 0.267 nan 8.290 nan 0.000 0.408 109 R N -0.450 120.057 120.500 0.011 0.000 2.081 109 R HA -0.130 4.210 4.340 -0.000 0.000 0.235 109 R C 2.298 178.662 176.300 0.106 0.000 1.131 109 R CA 1.662 57.796 56.100 0.057 0.000 0.960 109 R CB -0.442 29.900 30.300 0.069 0.000 0.856 109 R HN 0.375 nan 8.270 nan 0.000 0.436 110 M N 0.749 120.440 119.600 0.151 0.000 2.086 110 M HA -0.163 4.317 4.480 -0.000 0.000 0.261 110 M C 1.805 178.083 176.300 -0.037 0.000 1.067 110 M CA 1.727 57.134 55.300 0.179 0.000 1.116 110 M CB 0.007 32.767 32.600 0.267 0.000 1.348 110 M HN 0.131 nan 8.290 nan 0.000 0.407 111 L N 0.194 121.376 121.223 -0.068 0.000 2.275 111 L HA -0.080 4.260 4.340 -0.000 0.000 0.215 111 L C 2.543 179.381 176.870 -0.055 0.000 1.119 111 L CA 0.685 55.466 54.840 -0.099 0.000 0.790 111 L CB -0.840 41.155 42.059 -0.107 0.000 0.919 111 L HN 0.429 nan 8.230 nan 0.000 0.443 112 A N -1.087 121.723 122.820 -0.018 0.000 2.168 112 A HA -0.033 4.287 4.320 -0.000 0.000 0.215 112 A C 0.886 178.483 177.584 0.021 0.000 1.152 112 A CA 0.510 52.550 52.037 0.005 0.000 0.716 112 A CB -0.176 18.834 19.000 0.017 0.000 0.794 112 A HN 0.189 nan 8.150 nan 0.000 0.465 113 E N 0.253 120.471 120.200 0.030 0.000 2.338 113 E HA 0.105 4.455 4.350 -0.000 0.000 0.272 113 E C -0.260 176.353 176.600 0.022 0.000 1.029 113 E CA -0.102 56.342 56.400 0.072 0.000 0.872 113 E CB 1.108 30.935 29.700 0.212 0.000 1.015 113 E HN 0.303 nan 8.360 nan 0.000 0.417 114 D N 2.171 122.596 120.400 0.042 0.000 2.277 114 D HA -0.080 4.560 4.640 -0.000 0.000 0.208 114 D C 1.000 177.311 176.300 0.019 0.000 0.962 114 D CA 0.722 54.732 54.000 0.017 0.000 0.865 114 D CB 0.402 41.210 40.800 0.014 0.000 0.939 114 D HN 0.432 nan 8.370 nan 0.000 0.510 115 E N -0.346 119.890 120.200 0.059 0.000 2.265 115 E HA -0.109 4.241 4.350 -0.000 0.000 0.196 115 E C 1.381 177.984 176.600 0.004 0.000 0.996 115 E CA 0.508 56.950 56.400 0.069 0.000 0.832 115 E CB 0.098 29.907 29.700 0.183 0.000 0.756 115 E HN 0.416 nan 8.360 nan 0.000 0.491 116 L N 0.730 121.904 121.223 -0.082 0.000 2.628 116 L HA 0.139 4.479 4.340 -0.000 0.000 0.229 116 L C 2.291 179.115 176.870 -0.076 0.000 1.137 116 L CA -0.191 54.558 54.840 -0.152 0.000 0.909 116 L CB -0.108 41.733 42.059 -0.363 0.000 1.137 116 L HN 0.056 nan 8.230 nan 0.000 0.470 117 R N 0.926 121.403 120.500 -0.039 0.000 2.119 117 R HA -0.226 4.114 4.340 -0.000 0.000 0.246 117 R C 0.740 177.041 176.300 0.002 0.000 1.146 117 R CA 2.213 58.304 56.100 -0.015 0.000 0.962 117 R CB -0.045 30.247 30.300 -0.013 0.000 0.863 117 R HN 0.308 nan 8.270 nan 0.000 0.442 118 D N -0.036 120.362 120.400 -0.002 0.000 2.339 118 D HA 0.150 4.790 4.640 -0.000 0.000 0.217 118 D C -0.302 176.005 176.300 0.012 0.000 1.050 118 D CA 0.425 54.430 54.000 0.008 0.000 0.856 118 D CB 0.698 41.498 40.800 0.001 0.000 0.922 118 D HN 0.343 nan 8.370 nan 0.000 0.518 119 A N 1.138 123.963 122.820 0.007 0.000 2.366 119 A HA 0.425 4.745 4.320 -0.000 0.000 0.272 119 A C 0.700 178.323 177.584 0.066 0.000 1.135 119 A CA -0.574 51.475 52.037 0.020 0.000 0.804 119 A CB 0.532 19.523 19.000 -0.014 0.000 1.064 119 A HN 0.045 nan 8.150 nan 0.000 0.499 120 V N 1.225 121.198 119.914 0.098 0.000 3.003 120 V HA 0.636 4.756 4.120 -0.000 0.000 0.305 120 V C -0.078 176.190 176.094 0.291 0.000 1.078 120 V CA -0.716 61.713 62.300 0.215 0.000 1.083 120 V CB 0.994 32.903 31.823 0.143 0.000 1.039 120 V HN 0.902 nan 8.190 nan 0.000 0.481 121 L N 4.303 125.769 121.223 0.406 0.000 2.319 121 L HA 0.695 5.035 4.340 -0.000 0.000 0.281 121 L C -0.836 176.126 176.870 0.153 0.000 1.005 121 L CA -0.554 54.430 54.840 0.240 0.000 0.828 121 L CB 1.220 43.365 42.059 0.145 0.000 1.227 121 L HN 0.857 nan 8.230 nan 0.000 0.415 122 L N 6.405 127.669 121.223 0.068 0.000 2.287 122 L HA 0.642 4.982 4.340 -0.000 0.000 0.287 122 L C -1.066 175.691 176.870 -0.188 0.000 1.022 122 L CA -0.213 54.531 54.840 -0.160 0.000 0.814 122 L CB 1.677 43.647 42.059 -0.149 0.000 1.217 122 L HN 0.419 nan 8.230 nan 0.000 0.420 123 V N 5.931 125.769 119.914 -0.127 0.000 2.394 123 V HA 0.383 4.503 4.120 -0.000 0.000 0.282 123 V C -0.480 175.628 176.094 0.023 0.000 1.031 123 V CA -0.336 61.956 62.300 -0.014 0.000 0.881 123 V CB 1.121 32.963 31.823 0.032 0.000 0.982 123 V HN 0.471 nan 8.190 nan 0.000 0.451 124 F N 3.453 123.424 119.950 0.036 0.000 2.361 124 F HA 0.578 5.105 4.527 -0.000 0.000 0.364 124 F C 0.720 176.517 175.800 -0.005 0.000 1.120 124 F CA -1.457 56.543 58.000 -0.000 0.000 1.102 124 F CB 1.295 40.279 39.000 -0.027 0.000 1.183 124 F HN 0.529 nan 8.300 nan 0.000 0.476 125 A N 4.192 127.125 122.820 0.189 0.000 2.666 125 A HA 0.317 4.637 4.320 -0.000 0.000 0.312 125 A C 0.288 177.895 177.584 0.039 0.000 1.471 125 A CA -0.329 51.761 52.037 0.088 0.000 1.134 125 A CB -0.708 18.324 19.000 0.054 0.000 1.129 125 A HN 0.667 nan 8.150 nan 0.000 0.539 126 N N 1.178 119.892 118.700 0.023 0.000 2.458 126 N HA 0.318 5.058 4.740 -0.000 0.000 0.271 126 N C -0.029 175.461 175.510 -0.033 0.000 1.210 126 N CA -0.191 52.839 53.050 -0.033 0.000 0.978 126 N CB 0.354 38.816 38.487 -0.041 0.000 1.206 126 N HN 0.483 nan 8.380 nan 0.000 0.536 127 K N -0.045 120.324 120.400 -0.052 0.000 3.167 127 K HA -0.175 4.145 4.320 -0.000 0.000 0.272 127 K C 0.063 176.643 176.600 -0.033 0.000 1.137 127 K CA 0.161 56.424 56.287 -0.040 0.000 0.800 127 K CB -1.074 31.410 32.500 -0.027 0.000 1.253 127 K HN 0.591 nan 8.250 nan 0.000 0.497 128 Q N 0.843 120.619 119.800 -0.040 0.000 2.291 128 Q HA -0.152 4.188 4.340 -0.000 0.000 0.206 128 Q C 1.655 177.638 176.000 -0.029 0.000 0.976 128 Q CA 1.959 57.743 55.803 -0.031 0.000 0.875 128 Q CB -0.091 28.626 28.738 -0.035 0.000 0.927 128 Q HN 0.660 nan 8.270 nan 0.000 0.450 129 D N -0.374 120.005 120.400 -0.034 0.000 2.263 129 D HA -0.143 4.497 4.640 -0.000 0.000 0.208 129 D C 0.576 176.863 176.300 -0.022 0.000 0.971 129 D CA 0.302 54.285 54.000 -0.030 0.000 0.867 129 D CB -0.116 40.663 40.800 -0.034 0.000 0.929 129 D HN 0.207 nan 8.370 nan 0.000 0.492 130 L N 1.496 122.707 121.223 -0.020 0.000 2.371 130 L HA 0.259 4.599 4.340 -0.000 0.000 0.272 130 L C -2.002 174.862 176.870 -0.011 0.000 1.124 130 L CA -2.078 52.753 54.840 -0.015 0.000 0.816 130 L CB 0.716 42.767 42.059 -0.013 0.000 1.129 130 L HN -0.239 nan 8.230 nan 0.000 0.448 131 P HA -0.146 nan 4.420 nan 0.000 0.260 131 P C 0.300 177.597 177.300 -0.005 0.000 1.172 131 P CA 0.597 63.693 63.100 -0.007 0.000 0.760 131 P CB 0.191 31.888 31.700 -0.006 0.000 0.773 132 N N 0.561 119.259 118.700 -0.004 0.000 2.681 132 N HA -0.270 4.470 4.740 -0.000 0.000 0.250 132 N C -0.183 175.326 175.510 -0.001 0.000 1.133 132 N CA 0.125 53.174 53.050 -0.002 0.000 0.732 132 N CB -0.619 37.867 38.487 -0.001 0.000 1.107 132 N HN 0.613 nan 8.380 nan 0.000 0.559 133 A N 0.871 123.689 122.820 -0.003 0.000 2.565 133 A HA 0.197 4.517 4.320 -0.000 0.000 0.237 133 A C 0.942 178.526 177.584 0.000 0.000 1.053 133 A CA 0.293 52.329 52.037 -0.002 0.000 0.755 133 A CB 0.199 19.195 19.000 -0.006 0.000 0.980 133 A HN 0.437 nan 8.150 nan 0.000 0.506 134 M N 3.155 122.757 119.600 0.003 0.000 2.269 134 M HA -0.002 4.478 4.480 -0.000 0.000 0.350 134 M C 0.770 177.073 176.300 0.004 0.000 1.429 134 M CA -0.085 55.218 55.300 0.005 0.000 1.063 134 M CB -0.105 32.501 32.600 0.009 0.000 1.841 134 M HN 0.912 nan 8.290 nan 0.000 0.455 135 N N 3.047 121.749 118.700 0.003 0.000 2.347 135 N HA 0.265 5.005 4.740 -0.000 0.000 0.253 135 N C 0.673 176.185 175.510 0.003 0.000 1.274 135 N CA 0.011 53.062 53.050 0.002 0.000 0.941 135 N CB 0.302 38.790 38.487 0.001 0.000 1.200 135 N HN 0.656 nan 8.380 nan 0.000 0.514 136 A N 0.022 122.842 122.820 -0.000 0.000 1.940 136 A HA -0.072 4.248 4.320 -0.000 0.000 0.219 136 A C 2.189 179.771 177.584 -0.003 0.000 1.176 136 A CA 2.341 54.375 52.037 -0.005 0.000 0.631 136 A CB -1.529 17.459 19.000 -0.019 0.000 0.814 136 A HN 0.901 nan 8.150 nan 0.000 0.446 137 A N -0.440 122.383 122.820 0.005 0.000 1.902 137 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 137 A C 2.044 179.639 177.584 0.019 0.000 1.181 137 A CA 1.873 53.923 52.037 0.021 0.000 0.623 137 A CB -0.557 18.458 19.000 0.024 0.000 0.818 137 A HN 0.683 nan 8.150 nan 0.000 0.443 138 E N -0.337 119.869 120.200 0.011 0.000 2.051 138 E HA -0.166 4.184 4.350 -0.000 0.000 0.192 138 E C 1.868 178.467 176.600 -0.002 0.000 0.991 138 E CA 1.275 57.679 56.400 0.007 0.000 0.799 138 E CB -0.144 29.560 29.700 0.006 0.000 0.748 138 E HN 0.512 nan 8.360 nan 0.000 0.449 139 I N 1.241 121.808 120.570 -0.004 0.000 2.226 139 I HA -0.234 3.936 4.170 -0.000 0.000 0.245 139 I C 2.352 178.438 176.117 -0.052 0.000 1.100 139 I CA 1.408 62.701 61.300 -0.012 0.000 1.374 139 I CB -1.492 36.512 38.000 0.006 0.000 1.057 139 I HN 0.225 nan 8.210 nan 0.000 0.413 140 T N 0.397 114.914 114.554 -0.061 0.000 2.665 140 T HA -0.266 4.084 4.350 -0.000 0.000 0.268 140 T C 1.636 176.262 174.700 -0.123 0.000 1.035 140 T CA 2.220 64.240 62.100 -0.132 0.000 1.151 140 T CB -0.387 68.448 68.868 -0.054 0.000 0.862 140 T HN 0.369 nan 8.240 nan 0.000 0.438 141 D N 0.405 120.787 120.400 -0.031 0.000 2.103 141 D HA -0.059 4.581 4.640 -0.000 0.000 0.199 141 D C 2.221 178.501 176.300 -0.035 0.000 0.978 141 D CA 0.838 54.835 54.000 -0.004 0.000 0.829 141 D CB 0.063 40.877 40.800 0.023 0.000 0.981 141 D HN 0.043 nan 8.370 nan 0.000 0.464 142 K N -0.053 120.327 120.400 -0.033 0.000 2.209 142 K HA -0.025 4.295 4.320 -0.000 0.000 0.204 142 K C 1.830 178.397 176.600 -0.054 0.000 1.048 142 K CA 0.535 56.804 56.287 -0.030 0.000 0.940 142 K CB -0.077 32.416 32.500 -0.011 0.000 0.729 142 K HN 0.366 nan 8.250 nan 0.000 0.451 143 L N -0.201 120.965 121.223 -0.095 0.000 2.592 143 L HA 0.134 4.474 4.340 -0.000 0.000 0.227 143 L C 0.841 177.586 176.870 -0.208 0.000 1.127 143 L CA 0.163 54.914 54.840 -0.149 0.000 0.884 143 L CB -0.204 41.744 42.059 -0.184 0.000 1.065 143 L HN 0.242 nan 8.230 nan 0.000 0.457 144 G N 0.931 109.625 108.800 -0.177 0.000 2.305 144 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.287 144 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.287 144 G C 0.858 175.575 174.900 -0.306 0.000 1.036 144 G CA 0.385 45.380 45.100 -0.174 0.000 0.887 144 G HN 0.364 nan 8.290 nan 0.000 0.505 145 L N -1.024 119.886 121.223 -0.521 0.000 2.131 145 L HA -0.088 4.252 4.340 -0.000 0.000 0.210 145 L C 2.608 178.964 176.870 -0.857 0.000 1.092 145 L CA 1.298 55.525 54.840 -1.022 0.000 0.759 145 L CB -0.411 40.628 42.059 -1.700 0.000 0.903 145 L HN 0.365 nan 8.230 nan 0.000 0.435 146 H N -0.773 118.147 119.070 -0.250 0.000 2.491 146 H HA -0.038 4.518 4.556 0.000 0.000 0.290 146 H C 2.407 177.739 175.328 0.008 0.000 1.050 146 H CA 1.122 57.202 56.048 0.054 0.000 1.309 146 H CB 0.104 29.921 29.762 0.091 0.000 1.392 146 H HN 0.280 nan 8.280 nan 0.000 0.554 147 S N 0.436 116.141 115.700 0.008 0.000 2.515 147 S HA 0.035 4.505 4.470 -0.000 0.000 0.231 147 S C 1.077 175.659 174.600 -0.031 0.000 0.987 147 S CA -0.029 58.164 58.200 -0.010 0.000 0.936 147 S CB -0.017 63.156 63.200 -0.044 0.000 0.766 147 S HN 0.198 nan 8.310 nan 0.000 0.528 148 L N 2.364 123.534 121.223 -0.088 0.000 2.453 148 L HA 0.232 4.572 4.340 -0.000 0.000 0.272 148 L C 0.609 177.511 176.870 0.054 0.000 1.182 148 L CA 0.233 55.036 54.840 -0.061 0.000 0.858 148 L CB 0.303 42.245 42.059 -0.196 0.000 1.120 148 L HN 0.097 nan 8.230 nan 0.000 0.474 149 R N 1.693 122.216 120.500 0.040 0.000 2.803 149 R HA 0.398 4.738 4.340 -0.000 0.000 0.276 149 R C -0.369 175.958 176.300 0.045 0.000 0.978 149 R CA -0.987 55.089 56.100 -0.039 0.000 0.939 149 R CB 1.383 31.629 30.300 -0.089 0.000 1.179 149 R HN 0.639 nan 8.270 nan 0.000 0.472 150 H N -0.191 118.933 119.070 0.090 0.000 2.820 150 H HA -0.191 4.365 4.556 -0.000 0.000 0.295 150 H C -0.450 174.930 175.328 0.088 0.000 1.187 150 H CA 0.964 57.055 56.048 0.072 0.000 1.144 150 H CB -0.819 28.971 29.762 0.046 0.000 1.354 150 H HN 0.479 nan 8.280 nan 0.000 0.395 151 R N 0.870 121.484 120.500 0.191 0.000 2.535 151 R HA 0.220 4.560 4.340 -0.000 0.000 0.274 151 R C -0.992 175.467 176.300 0.265 0.000 1.090 151 R CA -0.728 55.499 56.100 0.213 0.000 0.930 151 R CB 1.202 31.625 30.300 0.206 0.000 1.223 151 R HN -0.040 nan 8.270 nan 0.000 0.441 152 N N 4.832 123.677 118.700 0.241 0.000 2.442 152 N HA 0.159 4.899 4.740 -0.000 0.000 0.265 152 N C -0.864 174.939 175.510 0.489 0.000 1.138 152 N CA 0.195 53.421 53.050 0.294 0.000 0.956 152 N CB 0.458 39.104 38.487 0.266 0.000 1.067 152 N HN 0.429 nan 8.380 nan 0.000 0.474 153 W N 2.479 123.923 121.300 0.241 0.000 2.962 153 W HA 0.593 5.253 4.660 0.000 0.000 0.341 153 W C -1.736 174.630 176.519 -0.254 0.000 1.155 153 W CA -0.993 56.352 57.345 0.001 0.000 1.165 153 W CB 0.582 29.996 29.460 -0.076 0.000 1.435 153 W HN 0.350 nan 8.180 nan 0.000 0.546 154 Y N 2.418 122.381 120.300 -0.562 0.000 2.479 154 Y HA 0.564 5.114 4.550 -0.000 0.000 0.338 154 Y C -1.453 174.238 175.900 -0.348 0.000 1.055 154 Y CA -1.270 56.328 58.100 -0.836 0.000 1.023 154 Y CB 2.061 39.265 38.460 -2.093 0.000 1.287 154 Y HN 0.499 nan 8.280 nan 0.000 0.447 155 I N 5.293 125.617 120.570 -0.409 0.000 2.377 155 I HA 0.443 4.613 4.170 -0.000 0.000 0.293 155 I C -1.383 174.586 176.117 -0.246 0.000 0.987 155 I CA -0.494 60.693 61.300 -0.188 0.000 1.185 155 I CB 1.132 39.105 38.000 -0.046 0.000 1.341 155 I HN 0.716 nan 8.210 nan 0.000 0.455 156 Q N 6.411 126.241 119.800 0.050 0.000 2.310 156 Q HA 0.632 4.972 4.340 -0.000 0.000 0.270 156 Q C -1.207 174.899 176.000 0.177 0.000 1.025 156 Q CA -0.572 55.344 55.803 0.188 0.000 0.772 156 Q CB 1.986 30.993 28.738 0.448 0.000 1.253 156 Q HN 0.743 nan 8.270 nan 0.000 0.450 157 A N 3.196 126.059 122.820 0.072 0.000 2.440 157 A HA 0.626 4.946 4.320 -0.000 0.000 0.251 157 A C -0.092 177.475 177.584 -0.029 0.000 1.089 157 A CA 0.499 52.552 52.037 0.026 0.000 0.779 157 A CB 0.035 19.037 19.000 0.003 0.000 1.022 157 A HN 0.856 nan 8.150 nan 0.000 0.492 158 T N -1.521 112.980 114.554 -0.089 0.000 2.896 158 T HA 0.522 4.872 4.350 -0.000 0.000 0.297 158 T C -0.849 173.755 174.700 -0.161 0.000 1.108 158 T CA -0.639 61.336 62.100 -0.208 0.000 1.004 158 T CB 1.256 69.830 68.868 -0.490 0.000 1.159 158 T HN 1.394 nan 8.240 nan 0.000 0.499 159 C N 2.356 121.551 119.300 -0.174 0.000 2.407 159 C HA 0.802 5.262 4.460 -0.000 0.000 0.328 159 C C 1.778 176.668 174.990 -0.168 0.000 1.137 159 C CA 0.091 59.027 59.018 -0.137 0.000 1.390 159 C CB -0.698 26.983 27.740 -0.098 0.000 1.989 159 C HN 1.191 nan 8.230 nan 0.000 0.432 160 A N 3.830 126.550 122.820 -0.167 0.000 1.978 160 A HA -0.123 4.197 4.320 -0.000 0.000 0.220 160 A C 2.189 179.699 177.584 -0.124 0.000 1.170 160 A CA 2.714 54.651 52.037 -0.167 0.000 0.636 160 A CB -0.797 18.125 19.000 -0.130 0.000 0.810 160 A HN 1.197 nan 8.150 nan 0.000 0.448 161 T N -1.777 112.720 114.554 -0.095 0.000 2.821 161 T HA -0.132 4.218 4.350 -0.000 0.000 0.267 161 T C 2.003 176.656 174.700 -0.078 0.000 1.046 161 T CA 1.884 63.942 62.100 -0.071 0.000 1.139 161 T CB -0.695 68.141 68.868 -0.053 0.000 0.871 161 T HN 0.701 nan 8.240 nan 0.000 0.454 162 S N 0.536 116.181 115.700 -0.092 0.000 2.478 162 S HA 0.431 4.901 4.470 -0.000 0.000 0.222 162 S C 2.069 176.589 174.600 -0.134 0.000 1.008 162 S CA 0.567 58.711 58.200 -0.094 0.000 0.928 162 S CB -0.503 62.648 63.200 -0.081 0.000 0.781 162 S HN 1.263 nan 8.310 nan 0.000 0.518 163 G N 1.132 109.829 108.800 -0.172 0.000 2.175 163 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.244 163 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.244 163 G C -0.502 174.235 174.900 -0.271 0.000 0.982 163 G CA 0.001 44.951 45.100 -0.250 0.000 0.641 163 G HN 0.532 nan 8.290 nan 0.000 0.527 164 D N 0.534 120.818 120.400 -0.195 0.000 2.493 164 D HA 0.432 5.072 4.640 -0.000 0.000 0.240 164 D C 1.470 177.663 176.300 -0.179 0.000 1.142 164 D CA 1.965 55.872 54.000 -0.154 0.000 0.872 164 D CB 0.592 41.331 40.800 -0.102 0.000 1.173 164 D HN 1.276 nan 8.370 nan 0.000 0.467 165 G N 1.770 110.491 108.800 -0.131 0.000 2.268 165 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.240 165 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.240 165 G C 1.245 176.068 174.900 -0.128 0.000 1.010 165 G CA 0.296 45.337 45.100 -0.098 0.000 0.618 165 G HN 0.484 nan 8.290 nan 0.000 0.516 166 L N -0.469 120.592 121.223 -0.269 0.000 2.027 166 L HA 0.028 4.368 4.340 -0.000 0.000 0.206 166 L C 2.592 179.453 176.870 -0.016 0.000 1.074 166 L CA 1.696 56.368 54.840 -0.280 0.000 0.745 166 L CB -0.641 41.198 42.059 -0.366 0.000 0.898 166 L HN 0.442 nan 8.230 nan 0.000 0.433 167 Y N 0.161 120.375 120.300 -0.144 0.000 2.224 167 Y HA -0.287 4.263 4.550 0.000 0.000 0.289 167 Y C 2.739 178.586 175.900 -0.088 0.000 1.146 167 Y CA 0.849 58.825 58.100 -0.208 0.000 1.182 167 Y CB 0.023 38.471 38.460 -0.020 0.000 0.983 167 Y HN 0.289 nan 8.280 nan 0.000 0.524 168 E N 0.203 120.516 120.200 0.189 0.000 2.150 168 E HA -0.134 4.216 4.350 -0.000 0.000 0.193 168 E C 2.413 179.129 176.600 0.193 0.000 0.985 168 E CA 0.856 57.368 56.400 0.188 0.000 0.814 168 E CB -0.281 29.534 29.700 0.191 0.000 0.752 168 E HN 0.457 nan 8.360 nan 0.000 0.466 169 G N 1.147 110.105 108.800 0.265 0.000 2.421 169 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.216 169 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.216 169 G C 1.520 176.499 174.900 0.132 0.000 1.171 169 G CA 0.736 46.018 45.100 0.303 0.000 0.775 169 G HN 0.211 nan 8.290 nan 0.000 0.543 170 L N 0.448 121.646 121.223 -0.041 0.000 2.131 170 L HA -0.052 4.288 4.340 -0.000 0.000 0.210 170 L C 2.471 179.351 176.870 0.016 0.000 1.092 170 L CA 0.948 55.615 54.840 -0.288 0.000 0.759 170 L CB -0.417 41.120 42.059 -0.870 0.000 0.903 170 L HN 0.095 nan 8.230 nan 0.000 0.435 171 D N -0.487 119.983 120.400 0.118 0.000 2.104 171 D HA -0.245 4.395 4.640 -0.000 0.000 0.194 171 D C 1.716 178.082 176.300 0.111 0.000 0.994 171 D CA 1.261 55.380 54.000 0.198 0.000 0.830 171 D CB -0.284 40.623 40.800 0.178 0.000 0.959 171 D HN 0.403 nan 8.370 nan 0.000 0.452 172 W N 1.512 122.730 121.300 -0.137 0.000 2.355 172 W HA -0.111 4.549 4.660 -0.000 0.000 0.309 172 W C 2.138 178.591 176.519 -0.110 0.000 1.206 172 W CA 1.136 58.321 57.345 -0.267 0.000 1.284 172 W CB -0.459 28.634 29.460 -0.613 0.000 1.145 172 W HN -0.085 nan 8.180 nan 0.000 0.502 173 L N 0.097 121.347 121.223 0.046 0.000 2.083 173 L HA -0.268 4.072 4.340 -0.000 0.000 0.209 173 L C 2.609 179.478 176.870 -0.002 0.000 1.083 173 L CA 1.665 56.490 54.840 -0.025 0.000 0.752 173 L CB -1.076 41.112 42.059 0.215 0.000 0.899 173 L HN -0.108 nan 8.230 nan 0.000 0.433 174 S N 0.036 115.828 115.700 0.153 0.000 2.359 174 S HA -0.203 4.267 4.470 -0.000 0.000 0.224 174 S C 1.632 176.200 174.600 -0.054 0.000 1.035 174 S CA 1.853 60.135 58.200 0.136 0.000 1.018 174 S CB -0.591 62.753 63.200 0.239 0.000 0.876 174 S HN 0.513 nan 8.310 nan 0.000 0.448 175 N N 0.709 119.328 118.700 -0.135 0.000 2.166 175 N HA -0.106 4.634 4.740 -0.000 0.000 0.186 175 N C 1.904 177.243 175.510 -0.285 0.000 1.019 175 N CA 0.869 53.799 53.050 -0.199 0.000 0.856 175 N CB -0.089 38.267 38.487 -0.218 0.000 0.993 175 N HN 0.267 nan 8.380 nan 0.000 0.426 176 Q N 0.706 120.227 119.800 -0.463 0.000 2.124 176 Q HA -0.102 4.238 4.340 -0.000 0.000 0.202 176 Q C 2.171 178.018 176.000 -0.254 0.000 0.977 176 Q CA 0.881 56.402 55.803 -0.469 0.000 0.850 176 Q CB -0.400 27.883 28.738 -0.759 0.000 0.901 176 Q HN 0.372 nan 8.270 nan 0.000 0.429 177 L N 1.041 122.149 121.223 -0.192 0.000 2.005 177 L HA -0.128 4.212 4.340 -0.000 0.000 0.207 177 L C 2.268 179.070 176.870 -0.113 0.000 1.072 177 L CA 1.621 56.383 54.840 -0.130 0.000 0.744 177 L CB -0.221 41.765 42.059 -0.121 0.000 0.895 177 L HN 0.064 nan 8.230 nan 0.000 0.433 178 R N -0.419 120.016 120.500 -0.109 0.000 2.189 178 R HA -0.000 4.340 4.340 -0.000 0.000 0.218 178 R C 0.368 176.619 176.300 -0.082 0.000 1.074 178 R CA 0.747 56.795 56.100 -0.086 0.000 0.991 178 R CB -0.832 29.424 30.300 -0.074 0.000 0.883 178 R HN 0.533 nan 8.270 nan 0.000 0.457 179 N N 1.934 120.573 118.700 -0.101 0.000 3.301 179 N HA 0.060 4.800 4.740 -0.000 0.000 0.289 179 N C -0.610 174.848 175.510 -0.086 0.000 1.343 179 N CA -0.055 52.942 53.050 -0.089 0.000 1.136 179 N CB 0.658 39.085 38.487 -0.100 0.000 1.402 179 N HN 0.174 nan 8.380 nan 0.000 0.516 180 Q N 0.000 119.758 119.800 -0.070 0.000 2.315 180 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 180 Q CA 0.000 55.767 55.803 -0.059 0.000 1.022 180 Q CB 0.000 28.706 28.738 -0.053 0.000 1.108 180 Q HN 0.000 nan 8.270 nan 0.000 0.481