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 1o3y_1_A 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 QLRNQK 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 4.091 3.960 0.218 0.000 0.244 16 G C 0.000 174.888 174.900 -0.020 0.000 0.946 16 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 17 S N 0.798 116.494 115.700 -0.007 0.000 2.677 17 S HA 0.805 5.406 4.470 0.218 0.000 0.304 17 S C 0.090 174.673 174.600 -0.028 0.000 1.108 17 S CA -1.022 57.154 58.200 -0.039 0.000 0.944 17 S CB 1.739 64.935 63.200 -0.006 0.000 1.127 17 S HN 0.587 nan 8.310 nan 0.000 0.511 18 M N 2.150 121.694 119.600 -0.095 0.000 2.146 18 M HA 0.334 4.945 4.480 0.218 0.000 0.352 18 M C 0.277 176.657 176.300 0.134 0.000 1.343 18 M CA 0.112 55.398 55.300 -0.024 0.000 1.115 18 M CB 0.211 32.723 32.600 -0.147 0.000 1.657 18 M HN 0.815 nan 8.290 nan 0.000 0.471 19 R N 4.049 124.646 120.500 0.163 0.000 2.216 19 R HA 0.458 4.929 4.340 0.218 0.000 0.332 19 R C -1.147 175.306 176.300 0.254 0.000 1.056 19 R CA -0.262 55.988 56.100 0.249 0.000 0.901 19 R CB 0.501 30.921 30.300 0.201 0.000 1.039 19 R HN 0.551 nan 8.270 nan 0.000 0.456 20 I N 6.103 126.869 120.570 0.327 0.000 2.406 20 I HA 0.237 4.538 4.170 0.218 0.000 0.290 20 I C -0.647 175.636 176.117 0.277 0.000 0.999 20 I CA -1.123 60.329 61.300 0.254 0.000 1.124 20 I CB 1.383 39.515 38.000 0.220 0.000 1.289 20 I HN 0.534 nan 8.210 nan 0.000 0.441 21 L N 7.539 128.860 121.223 0.163 0.000 2.272 21 L HA 0.536 5.007 4.340 0.218 0.000 0.289 21 L C -0.421 176.457 176.870 0.014 0.000 1.032 21 L CA -0.238 54.665 54.840 0.104 0.000 0.810 21 L CB 1.221 43.324 42.059 0.073 0.000 1.205 21 L HN 0.666 nan 8.230 nan 0.000 0.422 22 M N 7.332 126.916 119.600 -0.026 0.000 2.066 22 M HA 0.636 5.247 4.480 0.218 0.000 0.340 22 M C -1.196 174.957 176.300 -0.246 0.000 1.053 22 M CA -0.487 54.755 55.300 -0.096 0.000 0.983 22 M CB 0.697 33.270 32.600 -0.045 0.000 1.520 22 M HN 0.544 nan 8.290 nan 0.000 0.428 23 V N 1.962 121.664 119.914 -0.353 0.000 3.156 23 V HA 1.137 5.388 4.120 0.218 0.000 0.311 23 V C -0.178 175.529 176.094 -0.645 0.000 1.208 23 V CA -0.172 61.715 62.300 -0.687 0.000 1.063 23 V CB 1.278 32.334 31.823 -1.278 0.000 1.098 23 V HN 1.043 nan 8.190 nan 0.000 0.452 24 G N -0.564 107.859 108.800 -0.629 0.000 2.333 24 G HA2 0.280 4.371 3.960 0.218 0.000 0.330 24 G HA3 0.280 4.371 3.960 0.218 0.000 0.330 24 G C -1.253 173.660 174.900 0.021 0.000 1.465 24 G CA -0.702 44.025 45.100 -0.621 0.000 0.996 24 G HN 1.032 nan 8.290 nan 0.000 0.655 25 L N 1.283 122.530 121.223 0.040 0.000 2.492 25 L HA 0.188 4.659 4.340 0.218 0.000 0.280 25 L C 1.169 178.095 176.870 0.094 0.000 1.240 25 L CA -0.341 54.581 54.840 0.138 0.000 0.831 25 L CB 0.167 42.279 42.059 0.089 0.000 1.100 25 L HN 0.826 nan 8.230 nan 0.000 0.505 26 D N 1.510 121.973 120.400 0.106 0.000 2.443 26 D HA 0.039 4.810 4.640 0.218 0.000 0.234 26 D C 0.769 177.093 176.300 0.040 0.000 1.172 26 D CA 0.480 54.525 54.000 0.075 0.000 0.878 26 D CB 0.959 41.798 40.800 0.065 0.000 1.204 26 D HN 0.795 nan 8.370 nan 0.000 0.453 27 A N 0.772 123.610 122.820 0.030 0.000 3.396 27 A HA -0.210 4.241 4.320 0.218 0.000 0.267 27 A C 1.672 179.256 177.584 0.001 0.000 1.139 27 A CA 1.484 53.531 52.037 0.016 0.000 1.115 27 A CB -2.070 16.939 19.000 0.016 0.000 1.133 27 A HN 1.216 nan 8.150 nan 0.000 0.920 28 A N -1.408 121.406 122.820 -0.011 0.000 2.014 28 A HA 0.442 4.893 4.320 0.218 0.000 0.218 28 A C 2.591 180.155 177.584 -0.033 0.000 1.163 28 A CA 2.242 54.257 52.037 -0.036 0.000 0.652 28 A CB -0.555 18.392 19.000 -0.089 0.000 0.808 28 A HN 2.746 nan 8.150 nan 0.000 0.449 29 G N -1.423 107.363 108.800 -0.024 0.000 2.164 29 G HA2 -0.170 3.921 3.960 0.218 0.000 0.154 29 G HA3 -0.170 3.921 3.960 0.218 0.000 0.154 29 G C 0.777 175.665 174.900 -0.020 0.000 1.014 29 G CA 0.495 45.582 45.100 -0.022 0.000 0.683 29 G HN 0.428 nan 8.290 nan 0.000 0.500 30 K N -0.062 120.324 120.400 -0.022 0.000 2.009 30 K HA -0.091 4.360 4.320 0.218 0.000 0.210 30 K C 2.512 179.104 176.600 -0.014 0.000 1.049 30 K CA 1.991 58.263 56.287 -0.024 0.000 0.929 30 K CB -0.369 32.103 32.500 -0.046 0.000 0.714 30 K HN 0.295 nan 8.250 nan 0.000 0.440 31 T N 0.846 115.412 114.554 0.018 0.000 2.788 31 T HA -0.115 4.367 4.350 0.218 0.000 0.268 31 T C 1.946 176.712 174.700 0.109 0.000 1.044 31 T CA 1.743 63.883 62.100 0.067 0.000 1.139 31 T CB -0.376 68.569 68.868 0.128 0.000 0.867 31 T HN 0.297 nan 8.240 nan 0.000 0.454 32 T N 2.212 116.808 114.554 0.070 0.000 2.684 32 T HA -0.013 4.468 4.350 0.218 0.000 0.267 32 T C 1.960 176.675 174.700 0.025 0.000 1.036 32 T CA 1.006 63.142 62.100 0.060 0.000 1.148 32 T CB -0.417 68.461 68.868 0.016 0.000 0.863 32 T HN 0.333 nan 8.240 nan 0.000 0.436 33 I N 0.465 121.021 120.570 -0.024 0.000 2.226 33 I HA -0.137 4.164 4.170 0.218 0.000 0.245 33 I C 2.339 178.417 176.117 -0.064 0.000 1.100 33 I CA 0.806 62.068 61.300 -0.062 0.000 1.374 33 I CB -0.363 37.595 38.000 -0.070 0.000 1.057 33 I HN 0.161 nan 8.210 nan 0.000 0.413 34 L N 0.267 121.424 121.223 -0.110 0.000 2.013 34 L HA -0.269 4.202 4.340 0.218 0.000 0.212 34 L C 2.294 178.990 176.870 -0.290 0.000 1.073 34 L CA 2.154 56.842 54.840 -0.252 0.000 0.753 34 L CB -0.731 41.063 42.059 -0.441 0.000 0.890 34 L HN 0.159 nan 8.230 nan 0.000 0.432 35 Y N -0.885 119.409 120.300 -0.010 0.000 2.475 35 Y HA -0.078 4.603 4.550 0.218 0.000 0.289 35 Y C 2.461 178.355 175.900 -0.010 0.000 1.121 35 Y CA 1.091 59.185 58.100 -0.010 0.000 1.257 35 Y CB -0.442 38.010 38.460 -0.014 0.000 1.026 35 Y HN 0.191 nan 8.280 nan 0.000 0.555 36 K N 1.020 121.475 120.400 0.092 0.000 2.025 36 K HA -0.101 4.350 4.320 0.218 0.000 0.207 36 K C 1.733 178.350 176.600 0.027 0.000 1.049 36 K CA 1.432 57.745 56.287 0.044 0.000 0.933 36 K CB -0.732 31.769 32.500 0.000 0.000 0.714 36 K HN 0.298 nan 8.250 nan 0.000 0.438 37 L N 0.304 121.527 121.223 -0.001 0.000 2.012 37 L HA -0.188 4.283 4.340 0.218 0.000 0.210 37 L C 2.457 179.346 176.870 0.032 0.000 1.073 37 L CA 1.629 56.472 54.840 0.005 0.000 0.748 37 L CB -0.466 41.581 42.059 -0.021 0.000 0.891 37 L HN 0.187 nan 8.230 nan 0.000 0.431 38 K N 0.346 120.761 120.400 0.024 0.000 2.076 38 K HA -0.024 4.427 4.320 0.218 0.000 0.204 38 K C 1.722 178.369 176.600 0.078 0.000 1.051 38 K CA 1.413 57.729 56.287 0.047 0.000 0.949 38 K CB 0.027 32.540 32.500 0.021 0.000 0.726 38 K HN 0.187 nan 8.250 nan 0.000 0.443 39 L N -1.599 119.684 121.223 0.101 0.000 2.609 39 L HA 0.327 4.798 4.340 0.218 0.000 0.230 39 L C 0.859 177.767 176.870 0.063 0.000 1.087 39 L CA 0.243 55.138 54.840 0.092 0.000 0.874 39 L CB 0.313 42.444 42.059 0.120 0.000 1.114 39 L HN 0.446 nan 8.230 nan 0.000 0.488 40 G N 0.966 109.802 108.800 0.060 0.000 2.176 40 G HA2 -0.205 3.886 3.960 0.218 0.000 0.252 40 G HA3 -0.205 3.886 3.960 0.218 0.000 0.252 40 G C -0.041 174.880 174.900 0.035 0.000 1.024 40 G CA 0.165 45.291 45.100 0.043 0.000 0.755 40 G HN 0.351 nan 8.290 nan 0.000 0.507 41 E N -0.832 119.393 120.200 0.042 0.000 2.416 41 E HA 0.557 5.038 4.350 0.218 0.000 0.273 41 E C -0.378 176.242 176.600 0.033 0.000 0.935 41 E CA -1.045 55.372 56.400 0.028 0.000 0.784 41 E CB 1.469 31.180 29.700 0.017 0.000 1.301 41 E HN 0.038 nan 8.360 nan 0.000 0.454 42 I N 2.194 122.774 120.570 0.016 0.000 2.297 42 I HA 0.142 4.444 4.170 0.218 0.000 0.291 42 I C 0.446 176.564 176.117 0.002 0.000 1.033 42 I CA -0.706 60.603 61.300 0.014 0.000 1.253 42 I CB 0.498 38.500 38.000 0.003 0.000 1.396 42 I HN 0.240 nan 8.210 nan 0.000 0.476 43 V N 3.586 123.504 119.914 0.007 0.000 2.617 43 V HA 0.575 4.826 4.120 0.218 0.000 0.298 43 V C 0.512 176.590 176.094 -0.028 0.000 1.048 43 V CA -0.458 61.820 62.300 -0.038 0.000 0.964 43 V CB 1.300 33.054 31.823 -0.115 0.000 1.004 43 V HN 0.722 nan 8.190 nan 0.000 0.466 44 T N 4.287 118.815 114.554 -0.044 0.000 2.901 44 T HA 0.483 4.964 4.350 0.218 0.000 0.301 44 T C 0.427 175.107 174.700 -0.033 0.000 1.012 44 T CA 0.489 62.571 62.100 -0.031 0.000 1.135 44 T CB 0.526 69.374 68.868 -0.033 0.000 0.936 44 T HN 1.243 nan 8.240 nan 0.000 0.539 45 T N 0.318 114.866 114.554 -0.010 0.000 2.930 45 T HA 0.801 5.282 4.350 0.218 0.000 0.290 45 T C -0.206 174.496 174.700 0.004 0.000 1.052 45 T CA -1.105 60.997 62.100 0.003 0.000 1.017 45 T CB 1.041 69.928 68.868 0.031 0.000 1.137 45 T HN 0.642 nan 8.240 nan 0.000 0.511 46 I N -2.129 118.447 120.570 0.011 0.000 2.957 46 I HA 0.744 5.046 4.170 0.218 0.000 0.310 46 I C -2.874 173.261 176.117 0.029 0.000 1.063 46 I CA -3.310 57.999 61.300 0.016 0.000 1.033 46 I CB 1.170 39.176 38.000 0.010 0.000 1.230 46 I HN 0.354 nan 8.210 nan 0.000 0.447 47 P HA 0.078 nan 4.420 nan 0.000 0.261 47 P C -0.729 176.603 177.300 0.054 0.000 1.183 47 P CA 0.256 63.383 63.100 0.045 0.000 0.761 47 P CB 0.215 31.939 31.700 0.040 0.000 0.785 48 T N 4.818 119.414 114.554 0.070 0.000 2.752 48 T HA 0.101 4.582 4.350 0.218 0.000 0.295 48 T C 1.604 176.363 174.700 0.097 0.000 0.923 48 T CA -0.208 61.940 62.100 0.080 0.000 1.112 48 T CB 0.247 69.172 68.868 0.095 0.000 0.884 48 T HN 0.190 nan 8.240 nan 0.000 0.525 49 I N 2.504 123.125 120.570 0.084 0.000 2.584 49 I HA 0.120 4.421 4.170 0.218 0.000 0.255 49 I C 1.907 178.111 176.117 0.145 0.000 1.145 49 I CA 0.933 62.292 61.300 0.098 0.000 1.462 49 I CB -1.259 36.784 38.000 0.071 0.000 1.102 49 I HN 0.750 nan 8.210 nan 0.000 0.433 50 G N 0.005 108.900 108.800 0.157 0.000 2.583 50 G HA2 0.383 4.475 3.960 0.218 0.000 0.214 50 G HA3 0.383 4.475 3.960 0.218 0.000 0.214 50 G C -0.333 174.791 174.900 0.373 0.000 2.072 50 G CA 0.202 45.466 45.100 0.274 0.000 0.745 50 G HN 0.213 nan 8.290 nan 0.000 0.762 51 F N -1.037 119.009 119.950 0.161 0.000 2.686 51 F HA 0.716 5.372 4.527 0.215 0.000 0.311 51 F C -1.578 174.289 175.800 0.112 0.000 1.128 51 F CA -1.566 56.510 58.000 0.126 0.000 0.946 51 F CB 1.032 40.142 39.000 0.184 0.000 1.336 51 F HN 0.251 nan 8.300 nan 0.000 0.457 52 N N 0.428 119.204 118.700 0.127 0.000 2.292 52 N HA 0.749 5.620 4.740 0.218 0.000 0.303 52 N C -1.993 173.587 175.510 0.118 0.000 1.140 52 N CA -1.149 51.903 53.050 0.004 0.000 0.788 52 N CB 2.813 41.323 38.487 0.039 0.000 1.361 52 N HN 0.655 nan 8.380 nan 0.000 0.489 53 V N 0.757 120.657 119.914 -0.023 0.000 2.808 53 V HA 0.512 4.763 4.120 0.218 0.000 0.308 53 V C -1.568 174.402 176.094 -0.208 0.000 1.099 53 V CA -0.281 61.900 62.300 -0.199 0.000 0.920 53 V CB 1.805 33.361 31.823 -0.445 0.000 1.014 53 V HN 0.624 nan 8.190 nan 0.000 0.425 54 E N 2.624 122.684 120.200 -0.234 0.000 2.366 54 E HA 0.438 4.919 4.350 0.218 0.000 0.278 54 E C -1.204 175.328 176.600 -0.113 0.000 0.923 54 E CA -0.589 55.723 56.400 -0.147 0.000 0.761 54 E CB 2.460 32.075 29.700 -0.141 0.000 1.231 54 E HN 0.631 nan 8.360 nan 0.000 0.443 55 T N 1.131 115.654 114.554 -0.051 0.000 2.744 55 T HA 0.394 4.875 4.350 0.218 0.000 0.291 55 T C -0.163 174.569 174.700 0.054 0.000 0.957 55 T CA -0.394 61.711 62.100 0.008 0.000 1.002 55 T CB 0.688 69.560 68.868 0.007 0.000 0.919 55 T HN 0.072 nan 8.240 nan 0.000 0.468 56 V N 3.939 123.927 119.914 0.123 0.000 2.417 56 V HA 0.384 4.635 4.120 0.218 0.000 0.291 56 V C 0.247 176.502 176.094 0.268 0.000 1.024 56 V CA -0.889 61.511 62.300 0.166 0.000 0.861 56 V CB 1.622 33.532 31.823 0.146 0.000 0.985 56 V HN 0.829 nan 8.190 nan 0.000 0.436 57 E N 3.554 123.879 120.200 0.208 0.000 2.174 57 E HA 0.420 4.902 4.350 0.218 0.000 0.282 57 E C -1.896 174.892 176.600 0.313 0.000 0.992 57 E CA -0.534 55.995 56.400 0.215 0.000 0.803 57 E CB 1.140 30.901 29.700 0.102 0.000 1.090 57 E HN 0.639 nan 8.360 nan 0.000 0.396 58 Y N 3.832 124.282 120.300 0.250 0.000 2.386 58 Y HA 0.215 4.782 4.550 0.029 0.000 0.334 58 Y C -0.590 175.420 175.900 0.182 0.000 1.002 58 Y CA -0.922 57.308 58.100 0.217 0.000 1.068 58 Y CB 1.137 39.748 38.460 0.252 0.000 1.203 58 Y HN 0.655 nan 8.280 nan 0.000 0.443 59 K N 4.775 124.884 120.400 -0.484 0.000 3.156 59 K HA -0.365 4.086 4.320 0.218 0.000 0.266 59 K C 0.150 176.684 176.600 -0.111 0.000 0.966 59 K CA 1.192 57.273 56.287 -0.344 0.000 0.719 59 K CB -1.023 31.238 32.500 -0.399 0.000 1.333 59 K HN 0.871 nan 8.250 nan 0.000 0.468 60 N N -0.916 117.744 118.700 -0.068 0.000 2.800 60 N HA -0.176 4.695 4.740 0.218 0.000 0.250 60 N C -0.990 174.494 175.510 -0.044 0.000 1.078 60 N CA 1.440 54.464 53.050 -0.043 0.000 0.804 60 N CB -0.251 38.205 38.487 -0.052 0.000 1.135 60 N HN 0.371 nan 8.380 nan 0.000 0.565 61 I N 0.312 120.866 120.570 -0.027 0.000 2.474 61 I HA 0.328 4.629 4.170 0.218 0.000 0.294 61 I C 0.243 176.225 176.117 -0.226 0.000 1.005 61 I CA -0.570 60.632 61.300 -0.164 0.000 1.113 61 I CB 1.761 39.628 38.000 -0.222 0.000 1.289 61 I HN -0.084 nan 8.210 nan 0.000 0.436 62 S N 6.177 121.693 115.700 -0.306 0.000 2.442 62 S HA 0.628 5.229 4.470 0.218 0.000 0.297 62 S C -0.671 173.715 174.600 -0.357 0.000 1.131 62 S CA -0.336 57.751 58.200 -0.188 0.000 1.092 62 S CB 0.440 63.594 63.200 -0.077 0.000 0.998 62 S HN 0.248 nan 8.310 nan 0.000 0.478 63 F N 1.408 121.391 119.950 0.054 0.000 2.426 63 F HA 0.314 4.956 4.527 0.190 0.000 0.348 63 F C 0.850 176.669 175.800 0.031 0.000 1.124 63 F CA -0.751 57.281 58.000 0.053 0.000 1.008 63 F CB 1.309 40.344 39.000 0.059 0.000 1.139 63 F HN 0.274 nan 8.300 nan 0.000 0.452 64 T N 3.919 118.585 114.554 0.186 0.000 2.723 64 T HA 0.384 4.865 4.350 0.218 0.000 0.297 64 T C -0.140 174.620 174.700 0.099 0.000 0.925 64 T CA -0.370 61.777 62.100 0.078 0.000 1.030 64 T CB 0.395 69.310 68.868 0.078 0.000 0.905 64 T HN 0.234 nan 8.240 nan 0.000 0.502 65 V N 4.682 124.582 119.914 -0.023 0.000 2.347 65 V HA 0.333 4.584 4.120 0.218 0.000 0.280 65 V C -0.673 175.365 176.094 -0.094 0.000 1.021 65 V CA -1.111 61.204 62.300 0.024 0.000 0.847 65 V CB 0.753 32.579 31.823 0.006 0.000 0.990 65 V HN 0.850 nan 8.190 nan 0.000 0.444 66 W N 3.004 124.311 121.300 0.011 0.000 2.308 66 W HA 0.452 5.246 4.660 0.224 0.000 0.311 66 W C 0.168 176.629 176.519 -0.095 0.000 1.088 66 W CA -0.605 56.728 57.345 -0.020 0.000 1.309 66 W CB 0.721 30.137 29.460 -0.074 0.000 1.229 66 W HN 0.582 nan 8.180 nan 0.000 0.427 67 D N 3.442 123.906 120.400 0.107 0.000 2.428 67 D HA 0.312 5.083 4.640 0.218 0.000 0.221 67 D C -1.043 175.287 176.300 0.049 0.000 1.123 67 D CA -0.192 53.820 54.000 0.020 0.000 0.869 67 D CB 0.805 41.590 40.800 -0.025 0.000 1.032 67 D HN 0.050 nan 8.370 nan 0.000 0.506 68 V N 3.527 123.394 119.914 -0.079 0.000 2.435 68 V HA 0.630 4.881 4.120 0.218 0.000 0.290 68 V C 1.338 177.479 176.094 0.079 0.000 1.030 68 V CA -0.884 61.370 62.300 -0.077 0.000 0.881 68 V CB 1.623 33.193 31.823 -0.422 0.000 0.983 68 V HN 0.689 nan 8.190 nan 0.000 0.445 69 G N 2.785 111.710 108.800 0.209 0.000 2.353 69 G HA2 0.353 4.444 3.960 0.218 0.000 0.239 69 G HA3 0.353 4.444 3.960 0.218 0.000 0.239 69 G C 0.907 176.053 174.900 0.409 0.000 1.295 69 G CA 0.312 45.556 45.100 0.241 0.000 0.884 69 G HN 1.127 nan 8.290 nan 0.000 0.537 70 G N 1.539 110.534 108.800 0.325 0.000 3.126 70 G HA2 0.243 4.334 3.960 0.218 0.000 0.224 70 G HA3 0.243 4.334 3.960 0.218 0.000 0.224 70 G C 0.703 175.718 174.900 0.192 0.000 1.142 70 G CA -0.544 44.808 45.100 0.420 0.000 0.759 70 G HN 0.526 nan 8.290 nan 0.000 0.550 71 L N 0.944 122.240 121.223 0.122 0.000 2.525 71 L HA 0.009 4.480 4.340 0.218 0.000 0.278 71 L C 1.809 178.673 176.870 -0.010 0.000 1.218 71 L CA -0.237 54.634 54.840 0.052 0.000 0.878 71 L CB 0.813 42.901 42.059 0.048 0.000 1.127 71 L HN 0.170 nan 8.230 nan 0.000 0.492 72 D N 2.064 122.444 120.400 -0.033 0.000 2.133 72 D HA -0.265 4.506 4.640 0.218 0.000 0.192 72 D C 1.991 178.230 176.300 -0.102 0.000 1.001 72 D CA 1.834 55.782 54.000 -0.087 0.000 0.844 72 D CB 0.177 40.944 40.800 -0.055 0.000 0.944 72 D HN 0.511 nan 8.370 nan 0.000 0.447 73 K N -0.117 120.251 120.400 -0.053 0.000 2.160 73 K HA -0.151 4.300 4.320 0.218 0.000 0.206 73 K C 1.951 178.520 176.600 -0.051 0.000 1.047 73 K CA 1.653 57.915 56.287 -0.042 0.000 0.930 73 K CB -0.300 32.193 32.500 -0.011 0.000 0.720 73 K HN 0.528 nan 8.250 nan 0.000 0.450 74 I N -3.567 116.974 120.570 -0.049 0.000 3.956 74 I HA 0.106 4.407 4.170 0.218 0.000 0.333 74 I C 1.369 177.396 176.117 -0.149 0.000 1.302 74 I CA -0.309 60.976 61.300 -0.026 0.000 1.122 74 I CB 0.120 38.163 38.000 0.072 0.000 1.013 74 I HN -0.084 nan 8.210 nan 0.000 0.405 75 R N 1.765 122.047 120.500 -0.364 0.000 2.127 75 R HA -0.060 4.411 4.340 0.218 0.000 0.238 75 R C -0.472 175.450 176.300 -0.631 0.000 1.134 75 R CA 1.563 57.121 56.100 -0.904 0.000 0.975 75 R CB -1.521 28.194 30.300 -0.976 0.000 0.865 75 R HN 0.389 nan 8.270 nan 0.000 0.447 76 P HA -0.159 nan 4.420 nan 0.000 0.218 76 P C 0.825 178.000 177.300 -0.209 0.000 1.146 76 P CA 1.228 64.197 63.100 -0.217 0.000 0.813 76 P CB -0.015 31.602 31.700 -0.139 0.000 0.778 77 L N -3.345 117.826 121.223 -0.087 0.000 2.478 77 L HA -0.043 4.428 4.340 0.218 0.000 0.223 77 L C 1.986 178.992 176.870 0.226 0.000 1.140 77 L CA 0.458 55.343 54.840 0.076 0.000 0.842 77 L CB -0.832 41.404 42.059 0.295 0.000 0.953 77 L HN 0.048 nan 8.230 nan 0.000 0.452 78 W N 1.551 122.820 121.300 -0.052 0.000 2.342 78 W HA -0.198 4.596 4.660 0.224 0.000 0.297 78 W C 2.782 178.943 176.519 -0.596 0.000 1.213 78 W CA 1.276 58.574 57.345 -0.079 0.000 1.251 78 W CB -0.848 28.633 29.460 0.035 0.000 1.136 78 W HN 0.316 nan 8.180 nan 0.000 0.526 79 R N -0.251 119.815 120.500 -0.724 0.000 2.159 79 R HA -0.195 4.276 4.340 0.218 0.000 0.237 79 R C 1.580 177.411 176.300 -0.780 0.000 1.131 79 R CA 1.855 57.167 56.100 -1.314 0.000 0.982 79 R CB -1.320 28.573 30.300 -0.678 0.000 0.868 79 R HN 0.201 nan 8.270 nan 0.000 0.453 80 H N -0.451 118.388 119.070 -0.385 0.000 2.545 80 H HA -0.063 4.624 4.556 0.218 0.000 0.282 80 H C 0.490 175.453 175.328 -0.608 0.000 1.020 80 H CA 0.937 56.718 56.048 -0.445 0.000 1.243 80 H CB -0.009 29.460 29.762 -0.489 0.000 1.377 80 H HN 0.409 nan 8.280 nan 0.000 0.581 81 Y N -1.674 118.473 120.300 -0.255 0.000 2.467 81 Y HA 0.148 4.830 4.550 0.219 0.000 0.250 81 Y C 1.802 177.672 175.900 -0.050 0.000 1.155 81 Y CA -0.436 57.504 58.100 -0.265 0.000 1.249 81 Y CB -0.164 38.131 38.460 -0.276 0.000 1.146 81 Y HN 0.057 nan 8.280 nan 0.000 0.524 82 F N -0.049 119.913 119.950 0.020 0.000 2.146 82 F HA -0.158 4.499 4.527 0.217 0.000 0.298 82 F C 1.510 177.291 175.800 -0.032 0.000 1.096 82 F CA 0.034 58.038 58.000 0.007 0.000 1.275 82 F CB -0.079 38.936 39.000 0.025 0.000 1.008 82 F HN -0.032 nan 8.300 nan 0.000 0.480 83 Q N 1.926 121.802 119.800 0.125 0.000 2.262 83 Q HA -0.100 4.371 4.340 0.218 0.000 0.298 83 Q C 0.235 176.240 176.000 0.009 0.000 1.083 83 Q CA 0.417 56.245 55.803 0.043 0.000 0.962 83 Q CB -0.189 28.541 28.738 -0.015 0.000 1.104 83 Q HN 0.239 nan 8.270 nan 0.000 0.376 84 N N 1.317 120.031 118.700 0.023 0.000 2.909 84 N HA -0.169 4.702 4.740 0.218 0.000 0.242 84 N C -0.957 174.572 175.510 0.033 0.000 0.975 84 N CA 1.392 54.453 53.050 0.019 0.000 0.921 84 N CB -1.860 36.631 38.487 0.007 0.000 1.112 84 N HN 0.594 nan 8.380 nan 0.000 0.581 85 T N 1.171 115.751 114.554 0.043 0.000 2.888 85 T HA 0.118 4.600 4.350 0.218 0.000 0.301 85 T C 1.589 176.323 174.700 0.057 0.000 1.001 85 T CA 0.277 62.414 62.100 0.061 0.000 1.147 85 T CB 1.068 69.981 68.868 0.075 0.000 0.931 85 T HN 0.167 nan 8.240 nan 0.000 0.541 86 Q N 1.343 121.189 119.800 0.076 0.000 2.396 86 Q HA 0.264 4.735 4.340 0.218 0.000 0.220 86 Q C 1.036 177.082 176.000 0.076 0.000 0.900 86 Q CA -0.166 55.676 55.803 0.065 0.000 0.925 86 Q CB 0.794 29.572 28.738 0.065 0.000 1.065 86 Q HN 0.760 nan 8.270 nan 0.000 0.535 87 G N 0.328 109.189 108.800 0.102 0.000 2.719 87 G HA2 0.600 4.691 3.960 0.218 0.000 0.298 87 G HA3 0.600 4.691 3.960 0.218 0.000 0.298 87 G C -1.592 173.364 174.900 0.094 0.000 1.411 87 G CA -0.611 44.555 45.100 0.110 0.000 0.991 87 G HN -0.015 nan 8.290 nan 0.000 0.509 88 L N 1.932 123.204 121.223 0.082 0.000 2.313 88 L HA 0.550 5.022 4.340 0.218 0.000 0.283 88 L C -0.304 176.588 176.870 0.037 0.000 1.013 88 L CA -0.741 54.130 54.840 0.051 0.000 0.816 88 L CB 2.035 44.110 42.059 0.027 0.000 1.236 88 L HN 0.319 nan 8.230 nan 0.000 0.419 89 I N 3.246 123.813 120.570 -0.004 0.000 2.330 89 I HA 0.247 4.548 4.170 0.218 0.000 0.289 89 I C -0.838 175.271 176.117 -0.014 0.000 1.001 89 I CA -0.271 60.982 61.300 -0.079 0.000 1.193 89 I CB 1.318 39.240 38.000 -0.131 0.000 1.345 89 I HN 0.402 nan 8.210 nan 0.000 0.461 90 F N 7.824 127.691 119.950 -0.139 0.000 2.361 90 F HA 0.469 5.127 4.527 0.218 0.000 0.364 90 F C -0.302 175.475 175.800 -0.039 0.000 1.120 90 F CA -0.558 57.383 58.000 -0.098 0.000 1.102 90 F CB 0.955 39.902 39.000 -0.089 0.000 1.183 90 F HN 0.037 nan 8.300 nan 0.000 0.476 91 V N 6.870 126.534 119.914 -0.417 0.000 2.407 91 V HA 0.456 4.707 4.120 0.218 0.000 0.278 91 V C -0.374 175.530 176.094 -0.316 0.000 1.037 91 V CA -0.711 61.473 62.300 -0.193 0.000 0.900 91 V CB 1.292 33.060 31.823 -0.092 0.000 0.983 91 V HN 0.491 nan 8.190 nan 0.000 0.459 92 V N 3.310 123.169 119.914 -0.092 0.000 2.540 92 V HA 0.351 4.602 4.120 0.218 0.000 0.302 92 V C -0.247 175.839 176.094 -0.012 0.000 1.035 92 V CA -0.700 61.575 62.300 -0.041 0.000 0.873 92 V CB 2.086 33.954 31.823 0.074 0.000 0.992 92 V HN 0.909 nan 8.190 nan 0.000 0.428 93 D N 2.874 123.266 120.400 -0.013 0.000 2.359 93 D HA 0.105 4.876 4.640 0.218 0.000 0.250 93 D C 1.121 177.426 176.300 0.008 0.000 1.264 93 D CA 0.271 54.269 54.000 -0.004 0.000 0.911 93 D CB 1.326 42.125 40.800 -0.002 0.000 1.056 93 D HN 0.488 nan 8.370 nan 0.000 0.499 94 S N 3.276 118.979 115.700 0.006 0.000 2.507 94 S HA -0.118 4.484 4.470 0.218 0.000 0.235 94 S C 1.609 176.213 174.600 0.005 0.000 0.988 94 S CA 0.128 58.333 58.200 0.009 0.000 0.944 94 S CB -0.072 63.131 63.200 0.004 0.000 0.762 94 S HN 0.648 nan 8.310 nan 0.000 0.526 95 N N 1.187 119.888 118.700 0.003 0.000 2.422 95 N HA -0.065 4.806 4.740 0.218 0.000 0.181 95 N C -0.338 175.175 175.510 0.006 0.000 1.080 95 N CA 0.348 53.399 53.050 0.002 0.000 0.893 95 N CB 0.166 38.652 38.487 -0.001 0.000 0.973 95 N HN 0.133 nan 8.380 nan 0.000 0.456 96 D N 1.288 121.693 120.400 0.009 0.000 2.564 96 D HA 0.086 4.857 4.640 0.218 0.000 0.226 96 D C 1.125 177.435 176.300 0.016 0.000 1.149 96 D CA -0.268 53.739 54.000 0.013 0.000 0.994 96 D CB 0.268 41.078 40.800 0.015 0.000 1.029 96 D HN 0.117 nan 8.370 nan 0.000 0.517 97 R N 1.509 122.016 120.500 0.012 0.000 2.096 97 R HA -0.117 4.354 4.340 0.218 0.000 0.235 97 R C 1.216 177.524 176.300 0.013 0.000 1.127 97 R CA 0.979 57.087 56.100 0.012 0.000 0.968 97 R CB 0.337 30.642 30.300 0.008 0.000 0.861 97 R HN 0.215 nan 8.270 nan 0.000 0.440 98 E N 0.377 120.585 120.200 0.012 0.000 2.160 98 E HA -0.178 4.303 4.350 0.218 0.000 0.195 98 E C 1.414 178.025 176.600 0.017 0.000 0.991 98 E CA 1.220 57.627 56.400 0.012 0.000 0.810 98 E CB -0.004 29.702 29.700 0.010 0.000 0.742 98 E HN 0.361 nan 8.360 nan 0.000 0.466 99 R N -0.066 120.448 120.500 0.024 0.000 2.432 99 R HA 0.156 4.627 4.340 0.218 0.000 0.260 99 R C 1.919 178.247 176.300 0.047 0.000 0.935 99 R CA -0.061 56.059 56.100 0.034 0.000 1.080 99 R CB 0.423 30.745 30.300 0.037 0.000 1.155 99 R HN -0.040 nan 8.270 nan 0.000 0.531 100 V N 1.385 121.323 119.914 0.040 0.000 2.515 100 V HA -0.241 4.010 4.120 0.218 0.000 0.250 100 V C 1.235 177.358 176.094 0.048 0.000 1.058 100 V CA 1.953 64.283 62.300 0.050 0.000 1.064 100 V CB -0.182 31.662 31.823 0.034 0.000 0.675 100 V HN 0.294 nan 8.190 nan 0.000 0.461 101 N N 0.168 118.886 118.700 0.030 0.000 2.188 101 N HA -0.164 4.707 4.740 0.218 0.000 0.184 101 N C 1.798 177.327 175.510 0.031 0.000 1.018 101 N CA 1.613 54.674 53.050 0.019 0.000 0.858 101 N CB -0.250 38.241 38.487 0.008 0.000 0.989 101 N HN 0.673 nan 8.380 nan 0.000 0.426 102 E N 0.324 120.550 120.200 0.044 0.000 2.077 102 E HA -0.158 4.323 4.350 0.218 0.000 0.193 102 E C 1.801 178.468 176.600 0.112 0.000 0.989 102 E CA 1.097 57.532 56.400 0.058 0.000 0.800 102 E CB -0.073 29.658 29.700 0.051 0.000 0.746 102 E HN 0.365 nan 8.360 nan 0.000 0.452 103 A N 1.714 124.627 122.820 0.154 0.000 1.883 103 A HA -0.249 4.203 4.320 0.218 0.000 0.217 103 A C 2.220 179.932 177.584 0.213 0.000 1.186 103 A CA 1.758 53.977 52.037 0.305 0.000 0.624 103 A CB -0.701 18.491 19.000 0.320 0.000 0.822 103 A HN 0.267 nan 8.150 nan 0.000 0.444 104 R N -0.124 120.417 120.500 0.069 0.000 2.096 104 R HA -0.219 4.252 4.340 0.218 0.000 0.240 104 R C 2.044 178.306 176.300 -0.064 0.000 1.139 104 R CA 2.077 58.145 56.100 -0.053 0.000 0.952 104 R CB -0.359 29.910 30.300 -0.051 0.000 0.854 104 R HN 0.699 nan 8.270 nan 0.000 0.436 105 E N -0.166 120.030 120.200 -0.006 0.000 2.058 105 E HA -0.190 4.291 4.350 0.218 0.000 0.194 105 E C 2.058 178.667 176.600 0.014 0.000 0.997 105 E CA 1.402 57.799 56.400 -0.006 0.000 0.801 105 E CB 0.035 29.740 29.700 0.008 0.000 0.746 105 E HN 0.369 nan 8.360 nan 0.000 0.450 106 E N 0.517 120.769 120.200 0.086 0.000 2.106 106 E HA -0.179 4.302 4.350 0.218 0.000 0.192 106 E C 2.213 178.896 176.600 0.138 0.000 0.984 106 E CA 0.554 57.066 56.400 0.186 0.000 0.806 106 E CB -0.240 29.684 29.700 0.373 0.000 0.750 106 E HN 0.170 nan 8.360 nan 0.000 0.458 107 L N 0.698 121.833 121.223 -0.146 0.000 2.017 107 L HA -0.150 4.321 4.340 0.218 0.000 0.208 107 L C 2.194 178.905 176.870 -0.264 0.000 1.073 107 L CA 1.632 56.163 54.840 -0.516 0.000 0.745 107 L CB -0.430 40.998 42.059 -1.052 0.000 0.894 107 L HN 0.028 nan 8.230 nan 0.000 0.432 108 M N -0.845 118.641 119.600 -0.191 0.000 2.175 108 M HA -0.159 4.452 4.480 0.218 0.000 0.264 108 M C 2.463 178.718 176.300 -0.076 0.000 1.063 108 M CA 1.473 56.691 55.300 -0.138 0.000 1.119 108 M CB -1.299 31.232 32.600 -0.116 0.000 1.377 108 M HN 0.300 nan 8.290 nan 0.000 0.415 109 R N 0.346 120.830 120.500 -0.027 0.000 2.091 109 R HA -0.150 4.321 4.340 0.218 0.000 0.238 109 R C 2.251 178.575 176.300 0.040 0.000 1.136 109 R CA 1.702 57.814 56.100 0.021 0.000 0.959 109 R CB -0.265 30.068 30.300 0.054 0.000 0.856 109 R HN 0.368 nan 8.270 nan 0.000 0.437 110 M N -0.152 119.473 119.600 0.041 0.000 2.123 110 M HA -0.085 4.526 4.480 0.218 0.000 0.263 110 M C 1.612 177.793 176.300 -0.198 0.000 1.069 110 M CA 1.564 56.833 55.300 -0.052 0.000 1.133 110 M CB 0.066 32.670 32.600 0.006 0.000 1.356 110 M HN 0.230 nan 8.290 nan 0.000 0.415 111 L N 0.315 121.443 121.223 -0.158 0.000 2.362 111 L HA -0.081 4.390 4.340 0.218 0.000 0.219 111 L C 2.574 179.381 176.870 -0.106 0.000 1.134 111 L CA 0.682 55.431 54.840 -0.152 0.000 0.807 111 L CB -0.900 41.066 42.059 -0.155 0.000 0.927 111 L HN 0.434 nan 8.230 nan 0.000 0.447 112 A N -0.995 121.777 122.820 -0.079 0.000 2.121 112 A HA -0.068 4.383 4.320 0.218 0.000 0.218 112 A C 0.980 178.543 177.584 -0.035 0.000 1.154 112 A CA 0.613 52.624 52.037 -0.044 0.000 0.679 112 A CB -0.192 18.795 19.000 -0.023 0.000 0.795 112 A HN 0.214 nan 8.150 nan 0.000 0.458 113 E N 1.275 121.437 120.200 -0.064 0.000 2.299 113 E HA 0.047 4.529 4.350 0.218 0.000 0.272 113 E C -0.113 176.460 176.600 -0.044 0.000 1.043 113 E CA -0.160 56.216 56.400 -0.041 0.000 0.895 113 E CB 0.607 30.256 29.700 -0.086 0.000 1.011 113 E HN 0.284 nan 8.360 nan 0.000 0.432 114 D N 2.532 122.929 120.400 -0.004 0.000 2.158 114 D HA -0.213 4.558 4.640 0.218 0.000 0.197 114 D C 1.529 177.827 176.300 -0.003 0.000 0.995 114 D CA 1.154 55.153 54.000 -0.001 0.000 0.846 114 D CB 0.236 41.043 40.800 0.012 0.000 0.941 114 D HN 0.461 nan 8.370 nan 0.000 0.456 115 E N 0.331 120.538 120.200 0.012 0.000 2.209 115 E HA -0.104 4.377 4.350 0.218 0.000 0.196 115 E C 1.573 178.163 176.600 -0.017 0.000 0.993 115 E CA 0.683 57.097 56.400 0.024 0.000 0.819 115 E CB -0.190 29.567 29.700 0.095 0.000 0.745 115 E HN 0.308 nan 8.360 nan 0.000 0.477 116 L N 0.422 121.596 121.223 -0.081 0.000 2.667 116 L HA 0.239 4.710 4.340 0.218 0.000 0.232 116 L C 1.996 178.830 176.870 -0.060 0.000 1.138 116 L CA 0.040 54.814 54.840 -0.111 0.000 0.921 116 L CB -0.104 41.799 42.059 -0.261 0.000 1.180 116 L HN 0.103 nan 8.230 nan 0.000 0.487 117 R N -0.679 119.802 120.500 -0.032 0.000 2.200 117 R HA -0.141 4.330 4.340 0.218 0.000 0.234 117 R C 0.473 176.781 176.300 0.014 0.000 1.127 117 R CA 1.509 57.605 56.100 -0.007 0.000 0.989 117 R CB -0.224 30.077 30.300 0.001 0.000 0.869 117 R HN 0.243 nan 8.270 nan 0.000 0.459 118 D N 0.683 121.089 120.400 0.010 0.000 2.369 118 D HA 0.199 4.971 4.640 0.218 0.000 0.211 118 D C 0.063 176.380 176.300 0.029 0.000 1.077 118 D CA 0.304 54.317 54.000 0.022 0.000 0.842 118 D CB 0.766 41.573 40.800 0.013 0.000 0.947 118 D HN 0.357 nan 8.370 nan 0.000 0.509 119 A N 1.275 124.109 122.820 0.022 0.000 2.462 119 A HA 0.334 4.785 4.320 0.218 0.000 0.243 119 A C 0.728 178.357 177.584 0.077 0.000 1.076 119 A CA -0.364 51.694 52.037 0.036 0.000 0.773 119 A CB 0.386 19.391 19.000 0.009 0.000 1.010 119 A HN 0.057 nan 8.150 nan 0.000 0.493 120 V N 1.239 121.215 119.914 0.103 0.000 2.785 120 V HA 0.686 4.937 4.120 0.218 0.000 0.300 120 V C -0.192 176.069 176.094 0.278 0.000 1.062 120 V CA -0.764 61.660 62.300 0.207 0.000 1.029 120 V CB 1.153 33.042 31.823 0.110 0.000 1.024 120 V HN 0.948 nan 8.190 nan 0.000 0.477 121 L N 5.159 126.627 121.223 0.408 0.000 2.342 121 L HA 0.685 5.156 4.340 0.218 0.000 0.276 121 L C -0.871 176.101 176.870 0.170 0.000 0.997 121 L CA -0.545 54.438 54.840 0.239 0.000 0.838 121 L CB 1.262 43.401 42.059 0.134 0.000 1.224 121 L HN 0.876 nan 8.230 nan 0.000 0.416 122 L N 6.565 127.836 121.223 0.080 0.000 2.280 122 L HA 0.614 5.085 4.340 0.218 0.000 0.287 122 L C -1.040 175.704 176.870 -0.210 0.000 1.023 122 L CA -0.210 54.531 54.840 -0.165 0.000 0.819 122 L CB 1.614 43.567 42.059 -0.177 0.000 1.212 122 L HN 0.402 nan 8.230 nan 0.000 0.420 123 V N 6.464 126.276 119.914 -0.169 0.000 2.383 123 V HA 0.330 4.581 4.120 0.218 0.000 0.275 123 V C -0.067 175.988 176.094 -0.065 0.000 1.036 123 V CA -0.175 62.090 62.300 -0.059 0.000 0.889 123 V CB 0.810 32.640 31.823 0.013 0.000 0.985 123 V HN 0.557 nan 8.190 nan 0.000 0.459 124 F N 3.363 123.318 119.950 0.008 0.000 2.371 124 F HA 0.517 5.168 4.527 0.207 0.000 0.363 124 F C 0.866 176.648 175.800 -0.030 0.000 1.122 124 F CA -0.754 57.230 58.000 -0.027 0.000 1.129 124 F CB 1.161 40.133 39.000 -0.045 0.000 1.173 124 F HN 0.569 nan 8.300 nan 0.000 0.489 125 A N 4.403 127.325 122.820 0.170 0.000 2.805 125 A HA 0.176 4.627 4.320 0.218 0.000 0.301 125 A C -0.109 177.497 177.584 0.037 0.000 1.557 125 A CA -0.394 51.688 52.037 0.075 0.000 1.254 125 A CB -0.477 18.544 19.000 0.036 0.000 1.114 125 A HN 0.719 nan 8.150 nan 0.000 0.553 126 N N 1.203 119.917 118.700 0.024 0.000 2.434 126 N HA 0.288 5.160 4.740 0.218 0.000 0.266 126 N C 0.055 175.549 175.510 -0.028 0.000 1.223 126 N CA -0.110 52.924 53.050 -0.027 0.000 0.972 126 N CB 0.304 38.768 38.487 -0.038 0.000 1.207 126 N HN 0.492 nan 8.380 nan 0.000 0.525 127 K N -0.143 120.231 120.400 -0.043 0.000 3.192 127 K HA -0.172 4.279 4.320 0.218 0.000 0.278 127 K C -0.000 176.584 176.600 -0.026 0.000 1.164 127 K CA 0.190 56.458 56.287 -0.032 0.000 0.816 127 K CB -1.146 31.341 32.500 -0.021 0.000 1.256 127 K HN 0.591 nan 8.250 nan 0.000 0.497 128 Q N 0.800 120.580 119.800 -0.032 0.000 2.437 128 Q HA -0.142 4.329 4.340 0.218 0.000 0.210 128 Q C 1.602 177.589 176.000 -0.022 0.000 0.972 128 Q CA 1.809 57.596 55.803 -0.026 0.000 0.903 128 Q CB -0.062 28.658 28.738 -0.031 0.000 0.967 128 Q HN 0.644 nan 8.270 nan 0.000 0.486 129 D N -0.210 120.176 120.400 -0.024 0.000 2.264 129 D HA -0.131 4.641 4.640 0.218 0.000 0.208 129 D C 0.617 176.909 176.300 -0.014 0.000 0.966 129 D CA 0.216 54.205 54.000 -0.019 0.000 0.864 129 D CB -0.189 40.599 40.800 -0.020 0.000 0.933 129 D HN 0.206 nan 8.370 nan 0.000 0.499 130 L N 1.945 123.161 121.223 -0.013 0.000 2.380 130 L HA 0.127 4.598 4.340 0.218 0.000 0.273 130 L C -0.957 175.909 176.870 -0.008 0.000 1.138 130 L CA -1.505 53.330 54.840 -0.009 0.000 0.832 130 L CB 0.759 42.813 42.059 -0.008 0.000 1.124 130 L HN -0.160 nan 8.230 nan 0.000 0.454 131 P HA -0.127 nan 4.420 nan 0.000 0.220 131 P C 0.402 177.699 177.300 -0.004 0.000 1.148 131 P CA 1.336 64.433 63.100 -0.005 0.000 0.803 131 P CB 0.153 31.850 31.700 -0.004 0.000 0.782 132 N N -0.424 118.273 118.700 -0.003 0.000 2.268 132 N HA 0.243 5.114 4.740 0.218 0.000 0.204 132 N C 0.314 175.823 175.510 -0.002 0.000 1.124 132 N CA -0.365 52.683 53.050 -0.002 0.000 0.838 132 N CB 0.055 38.541 38.487 -0.001 0.000 0.994 132 N HN 0.082 nan 8.380 nan 0.000 0.489 133 A N 1.026 123.844 122.820 -0.004 0.000 2.520 133 A HA 0.112 4.563 4.320 0.218 0.000 0.245 133 A C 0.482 178.064 177.584 -0.003 0.000 1.072 133 A CA 0.041 52.076 52.037 -0.004 0.000 0.761 133 A CB 0.002 18.997 19.000 -0.007 0.000 1.004 133 A HN 0.248 nan 8.150 nan 0.000 0.499 134 M N 3.181 122.780 119.600 -0.001 0.000 2.228 134 M HA 0.089 4.700 4.480 0.218 0.000 0.351 134 M C 0.755 177.054 176.300 -0.003 0.000 1.233 134 M CA -0.333 54.967 55.300 -0.000 0.000 1.129 134 M CB 0.250 32.851 32.600 0.002 0.000 1.604 134 M HN 0.925 nan 8.290 nan 0.000 0.457 135 N N 2.593 121.290 118.700 -0.005 0.000 2.364 135 N HA 0.329 5.200 4.740 0.218 0.000 0.264 135 N C 0.621 176.125 175.510 -0.011 0.000 1.263 135 N CA -0.086 52.958 53.050 -0.009 0.000 0.959 135 N CB 0.220 38.701 38.487 -0.010 0.000 1.204 135 N HN 0.670 nan 8.380 nan 0.000 0.550 136 A N -0.197 122.610 122.820 -0.020 0.000 1.908 136 A HA -0.048 4.403 4.320 0.218 0.000 0.218 136 A C 2.196 179.768 177.584 -0.021 0.000 1.181 136 A CA 2.450 54.468 52.037 -0.030 0.000 0.627 136 A CB -1.592 17.371 19.000 -0.062 0.000 0.818 136 A HN 0.895 nan 8.150 nan 0.000 0.445 137 A N -0.481 122.333 122.820 -0.009 0.000 1.902 137 A HA -0.198 4.253 4.320 0.218 0.000 0.217 137 A C 2.045 179.639 177.584 0.015 0.000 1.181 137 A CA 1.893 53.940 52.037 0.015 0.000 0.623 137 A CB -0.539 18.473 19.000 0.021 0.000 0.818 137 A HN 0.691 nan 8.150 nan 0.000 0.443 138 E N -0.429 119.773 120.200 0.005 0.000 2.072 138 E HA -0.152 4.329 4.350 0.218 0.000 0.191 138 E C 1.815 178.411 176.600 -0.005 0.000 0.985 138 E CA 1.156 57.558 56.400 0.003 0.000 0.801 138 E CB -0.117 29.583 29.700 0.001 0.000 0.750 138 E HN 0.483 nan 8.360 nan 0.000 0.452 139 I N 1.312 121.876 120.570 -0.010 0.000 2.286 139 I HA -0.211 4.090 4.170 0.218 0.000 0.248 139 I C 2.297 178.384 176.117 -0.050 0.000 1.115 139 I CA 1.281 62.571 61.300 -0.016 0.000 1.392 139 I CB -1.461 36.538 38.000 -0.003 0.000 1.065 139 I HN 0.206 nan 8.210 nan 0.000 0.418 140 T N 0.989 115.508 114.554 -0.057 0.000 2.665 140 T HA -0.199 4.282 4.350 0.218 0.000 0.268 140 T C 1.523 176.158 174.700 -0.108 0.000 1.035 140 T CA 1.779 63.807 62.100 -0.120 0.000 1.151 140 T CB -0.245 68.585 68.868 -0.064 0.000 0.862 140 T HN 0.301 nan 8.240 nan 0.000 0.438 141 D N 0.846 121.230 120.400 -0.027 0.000 2.097 141 D HA -0.050 4.721 4.640 0.218 0.000 0.195 141 D C 2.290 178.566 176.300 -0.040 0.000 0.989 141 D CA 0.895 54.889 54.000 -0.010 0.000 0.827 141 D CB -0.173 40.635 40.800 0.013 0.000 0.966 141 D HN 0.177 nan 8.370 nan 0.000 0.456 142 K N 0.397 120.775 120.400 -0.038 0.000 2.209 142 K HA 0.001 4.453 4.320 0.218 0.000 0.204 142 K C 2.098 178.662 176.600 -0.059 0.000 1.048 142 K CA 0.323 56.589 56.287 -0.035 0.000 0.940 142 K CB -0.242 32.248 32.500 -0.015 0.000 0.729 142 K HN 0.282 nan 8.250 nan 0.000 0.451 143 L N -0.507 120.657 121.223 -0.099 0.000 2.567 143 L HA 0.117 4.588 4.340 0.218 0.000 0.225 143 L C 0.888 177.635 176.870 -0.206 0.000 1.119 143 L CA 0.352 55.102 54.840 -0.150 0.000 0.871 143 L CB -0.182 41.768 42.059 -0.182 0.000 1.036 143 L HN 0.296 nan 8.230 nan 0.000 0.459 144 G N 0.652 109.343 108.800 -0.183 0.000 2.221 144 G HA2 -0.290 3.801 3.960 0.218 0.000 0.265 144 G HA3 -0.290 3.801 3.960 0.218 0.000 0.265 144 G C 0.829 175.546 174.900 -0.305 0.000 1.041 144 G CA 0.378 45.368 45.100 -0.184 0.000 0.807 144 G HN 0.333 nan 8.290 nan 0.000 0.502 145 L N -1.014 119.911 121.223 -0.497 0.000 2.131 145 L HA -0.070 4.401 4.340 0.218 0.000 0.210 145 L C 2.529 178.903 176.870 -0.826 0.000 1.092 145 L CA 1.280 55.536 54.840 -0.973 0.000 0.759 145 L CB -0.414 40.690 42.059 -1.593 0.000 0.903 145 L HN 0.310 nan 8.230 nan 0.000 0.435 146 H N -0.458 118.442 119.070 -0.285 0.000 2.521 146 H HA -0.053 4.635 4.556 0.219 0.000 0.286 146 H C 2.476 177.795 175.328 -0.015 0.000 1.034 146 H CA 1.370 57.428 56.048 0.017 0.000 1.278 146 H CB 0.157 29.959 29.762 0.066 0.000 1.386 146 H HN 0.398 nan 8.280 nan 0.000 0.567 147 S N 0.049 115.746 115.700 -0.006 0.000 2.527 147 S HA 0.045 4.646 4.470 0.218 0.000 0.222 147 S C 0.972 175.534 174.600 -0.063 0.000 0.985 147 S CA -0.271 57.913 58.200 -0.028 0.000 0.921 147 S CB -0.324 62.843 63.200 -0.054 0.000 0.772 147 S HN 0.117 nan 8.310 nan 0.000 0.529 148 L N 2.245 123.394 121.223 -0.122 0.000 2.490 148 L HA 0.290 4.761 4.340 0.218 0.000 0.274 148 L C 0.801 177.651 176.870 -0.034 0.000 1.201 148 L CA 0.049 54.817 54.840 -0.120 0.000 0.869 148 L CB 0.276 42.189 42.059 -0.243 0.000 1.123 148 L HN 0.208 nan 8.230 nan 0.000 0.484 149 R N 1.074 121.521 120.500 -0.088 0.000 2.637 149 R HA 0.356 4.827 4.340 0.218 0.000 0.291 149 R C -0.337 175.858 176.300 -0.176 0.000 0.963 149 R CA -0.938 55.017 56.100 -0.241 0.000 0.901 149 R CB 1.147 31.206 30.300 -0.402 0.000 1.160 149 R HN 0.689 nan 8.270 nan 0.000 0.457 150 H N -0.844 118.278 119.070 0.087 0.000 2.741 150 H HA -0.216 4.471 4.556 0.218 0.000 0.305 150 H C -0.450 174.935 175.328 0.095 0.000 1.169 150 H CA 0.465 56.559 56.048 0.077 0.000 1.144 150 H CB -0.907 28.884 29.762 0.047 0.000 1.397 150 H HN 0.239 nan 8.280 nan 0.000 0.409 151 R N 1.449 122.076 120.500 0.211 0.000 2.532 151 R HA 0.325 4.796 4.340 0.218 0.000 0.297 151 R C -1.186 175.314 176.300 0.333 0.000 0.984 151 R CA -0.781 55.462 56.100 0.238 0.000 0.884 151 R CB 0.813 31.230 30.300 0.196 0.000 1.182 151 R HN 0.170 nan 8.270 nan 0.000 0.442 152 N N 5.453 124.331 118.700 0.297 0.000 2.411 152 N HA 0.229 5.100 4.740 0.218 0.000 0.259 152 N C -1.001 174.855 175.510 0.577 0.000 1.103 152 N CA 0.153 53.418 53.050 0.359 0.000 0.954 152 N CB 0.638 39.279 38.487 0.256 0.000 1.085 152 N HN 0.551 nan 8.380 nan 0.000 0.485 153 W N 2.810 124.298 121.300 0.313 0.000 3.107 153 W HA 0.534 5.324 4.660 0.217 0.000 0.331 153 W C -2.158 174.156 176.519 -0.342 0.000 1.204 153 W CA -0.916 56.428 57.345 -0.001 0.000 1.184 153 W CB 0.600 30.013 29.460 -0.079 0.000 1.421 153 W HN 0.317 nan 8.180 nan 0.000 0.544 154 Y N 2.715 122.571 120.300 -0.740 0.000 2.519 154 Y HA 0.618 5.301 4.550 0.221 0.000 0.336 154 Y C -1.566 174.070 175.900 -0.441 0.000 1.089 154 Y CA -1.375 56.118 58.100 -1.011 0.000 1.025 154 Y CB 2.030 39.165 38.460 -2.208 0.000 1.318 154 Y HN 0.527 nan 8.280 nan 0.000 0.452 155 I N 5.025 125.277 120.570 -0.530 0.000 2.474 155 I HA 0.505 4.806 4.170 0.218 0.000 0.294 155 I C -1.554 174.308 176.117 -0.424 0.000 1.005 155 I CA -0.597 60.529 61.300 -0.290 0.000 1.113 155 I CB 1.442 39.391 38.000 -0.086 0.000 1.289 155 I HN 0.737 nan 8.210 nan 0.000 0.436 156 Q N 6.149 125.883 119.800 -0.109 0.000 2.292 156 Q HA 0.621 5.092 4.340 0.218 0.000 0.270 156 Q C -1.230 174.825 176.000 0.093 0.000 1.024 156 Q CA -0.546 55.271 55.803 0.023 0.000 0.768 156 Q CB 2.021 30.928 28.738 0.280 0.000 1.250 156 Q HN 0.754 nan 8.270 nan 0.000 0.447 157 A N 3.254 126.076 122.820 0.004 0.000 2.492 157 A HA 0.570 5.021 4.320 0.218 0.000 0.254 157 A C -0.078 177.488 177.584 -0.030 0.000 1.091 157 A CA 0.618 52.651 52.037 -0.007 0.000 0.768 157 A CB -0.155 18.827 19.000 -0.029 0.000 1.028 157 A HN 0.830 nan 8.150 nan 0.000 0.498 158 T N -1.152 113.365 114.554 -0.061 0.000 2.903 158 T HA 0.509 4.990 4.350 0.218 0.000 0.299 158 T C -0.782 173.844 174.700 -0.124 0.000 1.093 158 T CA -0.659 61.350 62.100 -0.152 0.000 1.002 158 T CB 1.241 69.891 68.868 -0.362 0.000 1.127 158 T HN 1.297 nan 8.240 nan 0.000 0.488 159 C N 2.527 121.751 119.300 -0.127 0.000 2.321 159 C HA 0.806 5.397 4.460 0.218 0.000 0.323 159 C C 1.796 176.714 174.990 -0.120 0.000 1.191 159 C CA 0.064 59.022 59.018 -0.099 0.000 1.455 159 C CB -0.847 26.855 27.740 -0.063 0.000 2.083 159 C HN 1.167 nan 8.230 nan 0.000 0.442 160 A N 3.933 126.673 122.820 -0.133 0.000 1.933 160 A HA -0.116 4.335 4.320 0.218 0.000 0.218 160 A C 2.213 179.751 177.584 -0.078 0.000 1.175 160 A CA 2.639 54.595 52.037 -0.135 0.000 0.628 160 A CB -0.902 18.025 19.000 -0.123 0.000 0.814 160 A HN 1.180 nan 8.150 nan 0.000 0.444 161 T N -1.768 112.754 114.554 -0.054 0.000 2.867 161 T HA -0.122 4.359 4.350 0.218 0.000 0.268 161 T C 1.895 176.579 174.700 -0.026 0.000 1.057 161 T CA 1.866 63.947 62.100 -0.031 0.000 1.136 161 T CB -0.595 68.259 68.868 -0.023 0.000 0.874 161 T HN 0.711 nan 8.240 nan 0.000 0.466 162 S N 0.222 115.903 115.700 -0.033 0.000 2.503 162 S HA 0.464 5.065 4.470 0.218 0.000 0.217 162 S C 2.034 176.623 174.600 -0.019 0.000 0.999 162 S CA 0.529 58.717 58.200 -0.021 0.000 0.914 162 S CB -0.372 62.817 63.200 -0.019 0.000 0.782 162 S HN 1.166 nan 8.310 nan 0.000 0.520 163 G N 1.247 110.022 108.800 -0.041 0.000 2.199 163 G HA2 -0.211 3.881 3.960 0.218 0.000 0.254 163 G HA3 -0.211 3.881 3.960 0.218 0.000 0.254 163 G C -0.361 174.509 174.900 -0.050 0.000 0.982 163 G CA 0.094 45.170 45.100 -0.040 0.000 0.632 163 G HN 0.556 nan 8.290 nan 0.000 0.529 164 D N 0.894 121.262 120.400 -0.054 0.000 2.450 164 D HA 0.407 5.178 4.640 0.218 0.000 0.247 164 D C 1.453 177.680 176.300 -0.121 0.000 1.162 164 D CA 1.943 55.908 54.000 -0.059 0.000 0.879 164 D CB 0.637 41.410 40.800 -0.044 0.000 1.163 164 D HN 1.277 nan 8.370 nan 0.000 0.472 165 G N 2.005 110.717 108.800 -0.146 0.000 2.217 165 G HA2 -0.312 3.779 3.960 0.218 0.000 0.246 165 G HA3 -0.312 3.779 3.960 0.218 0.000 0.246 165 G C 1.238 176.022 174.900 -0.192 0.000 0.990 165 G CA 0.277 45.273 45.100 -0.174 0.000 0.627 165 G HN 0.500 nan 8.290 nan 0.000 0.522 166 L N -0.250 120.841 121.223 -0.220 0.000 2.027 166 L HA -0.032 4.439 4.340 0.218 0.000 0.206 166 L C 2.697 179.530 176.870 -0.062 0.000 1.074 166 L CA 2.211 56.919 54.840 -0.221 0.000 0.745 166 L CB -0.797 41.135 42.059 -0.211 0.000 0.898 166 L HN 0.607 nan 8.230 nan 0.000 0.433 167 Y N 0.257 120.515 120.300 -0.070 0.000 2.293 167 Y HA -0.150 4.539 4.550 0.232 0.000 0.291 167 Y C 2.172 178.037 175.900 -0.059 0.000 1.137 167 Y CA 0.922 58.952 58.100 -0.118 0.000 1.202 167 Y CB -0.456 38.029 38.460 0.042 0.000 0.990 167 Y HN 0.067 nan 8.280 nan 0.000 0.537 168 E N 1.218 121.151 120.200 -0.445 0.000 2.072 168 E HA -0.048 4.433 4.350 0.218 0.000 0.191 168 E C 2.512 179.129 176.600 0.028 0.000 0.985 168 E CA 1.418 57.689 56.400 -0.216 0.000 0.801 168 E CB -0.724 28.836 29.700 -0.234 0.000 0.750 168 E HN 0.639 nan 8.360 nan 0.000 0.452 169 G N 0.796 109.681 108.800 0.143 0.000 2.446 169 G HA2 -0.263 3.828 3.960 0.218 0.000 0.217 169 G HA3 -0.263 3.828 3.960 0.218 0.000 0.217 169 G C 1.508 176.440 174.900 0.054 0.000 1.168 169 G CA 0.751 45.994 45.100 0.239 0.000 0.771 169 G HN 0.161 nan 8.290 nan 0.000 0.551 170 L N 0.273 121.442 121.223 -0.090 0.000 2.131 170 L HA -0.072 4.399 4.340 0.218 0.000 0.210 170 L C 2.568 179.317 176.870 -0.201 0.000 1.092 170 L CA 1.128 55.748 54.840 -0.368 0.000 0.759 170 L CB -0.387 41.149 42.059 -0.872 0.000 0.903 170 L HN 0.214 nan 8.230 nan 0.000 0.435 171 D N -0.213 120.178 120.400 -0.015 0.000 2.104 171 D HA -0.270 4.501 4.640 0.218 0.000 0.194 171 D C 1.940 178.290 176.300 0.083 0.000 0.994 171 D CA 1.397 55.523 54.000 0.209 0.000 0.830 171 D CB -0.089 40.854 40.800 0.239 0.000 0.959 171 D HN 0.390 nan 8.370 nan 0.000 0.452 172 W N 0.937 122.098 121.300 -0.233 0.000 2.355 172 W HA -0.190 4.595 4.660 0.209 0.000 0.309 172 W C 2.223 178.626 176.519 -0.194 0.000 1.206 172 W CA 1.186 58.310 57.345 -0.368 0.000 1.284 172 W CB -0.656 28.272 29.460 -0.886 0.000 1.145 172 W HN 0.051 nan 8.180 nan 0.000 0.502 173 L N 1.388 122.608 121.223 -0.006 0.000 2.017 173 L HA -0.189 4.282 4.340 0.218 0.000 0.208 173 L C 2.846 179.688 176.870 -0.048 0.000 1.073 173 L CA 2.853 57.615 54.840 -0.130 0.000 0.745 173 L CB -1.396 40.619 42.059 -0.074 0.000 0.894 173 L HN 0.165 nan 8.230 nan 0.000 0.432 174 S N -0.794 114.983 115.700 0.129 0.000 2.370 174 S HA -0.203 4.398 4.470 0.218 0.000 0.226 174 S C 1.894 176.542 174.600 0.080 0.000 1.033 174 S CA 1.380 59.802 58.200 0.370 0.000 1.011 174 S CB -0.925 62.597 63.200 0.537 0.000 0.852 174 S HN 0.541 nan 8.310 nan 0.000 0.457 175 N N 1.582 120.246 118.700 -0.061 0.000 2.166 175 N HA -0.035 4.836 4.740 0.218 0.000 0.186 175 N C 1.963 177.322 175.510 -0.250 0.000 1.019 175 N CA 1.245 54.206 53.050 -0.148 0.000 0.856 175 N CB -0.495 37.884 38.487 -0.179 0.000 0.993 175 N HN 0.487 nan 8.380 nan 0.000 0.426 176 Q N 0.269 119.803 119.800 -0.444 0.000 2.124 176 Q HA 0.005 4.476 4.340 0.218 0.000 0.202 176 Q C 1.994 177.863 176.000 -0.217 0.000 0.977 176 Q CA 0.859 56.391 55.803 -0.452 0.000 0.850 176 Q CB -0.047 28.236 28.738 -0.759 0.000 0.901 176 Q HN 0.448 nan 8.270 nan 0.000 0.429 177 L N 0.303 121.453 121.223 -0.122 0.000 2.463 177 L HA 0.114 4.585 4.340 0.218 0.000 0.219 177 L C 1.233 178.068 176.870 -0.059 0.000 1.088 177 L CA -0.092 54.716 54.840 -0.053 0.000 0.849 177 L CB 0.101 42.178 42.059 0.030 0.000 1.012 177 L HN 0.093 nan 8.230 nan 0.000 0.468 178 R N -0.043 120.424 120.500 -0.054 0.000 2.500 178 R HA 0.191 4.662 4.340 0.218 0.000 0.275 178 R C -0.117 176.150 176.300 -0.055 0.000 1.051 178 R CA -0.415 55.652 56.100 -0.055 0.000 1.088 178 R CB 0.729 31.007 30.300 -0.037 0.000 1.063 178 R HN -0.036 nan 8.270 nan 0.000 0.511 179 N N 0.567 119.238 118.700 -0.047 0.000 2.171 179 N HA 0.003 4.874 4.740 0.218 0.000 0.212 179 N C -0.609 174.881 175.510 -0.034 0.000 1.184 179 N CA 0.119 53.144 53.050 -0.041 0.000 0.888 179 N CB 0.767 39.231 38.487 -0.037 0.000 1.038 179 N HN 0.720 nan 8.380 nan 0.000 0.517 180 Q N 0.000 119.780 119.800 -0.033 0.000 2.804 180 Q HA 0.178 4.649 4.340 0.218 0.000 0.302 180 Q C -0.870 175.113 176.000 -0.027 0.000 0.885 180 Q CA -0.736 55.050 55.803 -0.028 0.000 0.759 180 Q CB 1.444 30.167 28.738 -0.025 0.000 1.465 180 Q HN 0.032 nan 8.270 nan 0.000 0.432 181 K N 0.000 120.386 120.400 -0.024 0.000 2.780 181 K HA 0.000 4.451 4.320 0.218 0.000 0.191 181 K CA 0.000 56.273 56.287 -0.024 0.000 0.838 181 K CB 0.000 32.487 32.500 -0.022 0.000 1.064 181 K HN 0.000 nan 8.250 nan 0.000 0.543