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 3n4x_1_B DATA FIRST_RESID 3 DATA SEQUENCE PLTVYKNSXX XXXXXXDLLV ANLVNENFVL SEKLDTKATE IKQLQKQIDS DATA SEQUENCE LNAQVKELKT QTSQQAENSE VIKDLYEYLC NVRVHKSYED DSGLWFDISQ DATA SEQUENCE XXXXXXXXXX XXIMDYKLGF VXXXXXXTEV IYAPVLKQRS TEELYSLQSK DATA SEQUENCE LPEYLFETLS FPLSSLNQFY NKIAKSL 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 3 P HA 0.000 nan 4.420 nan 0.000 0.216 3 P C 0.000 177.282 177.300 -0.031 0.000 1.155 3 P CA 0.000 63.089 63.100 -0.018 0.000 0.800 3 P CB 0.000 31.693 31.700 -0.011 0.000 0.726 4 L N 0.725 121.924 121.223 -0.040 0.000 2.453 4 L HA 0.767 5.107 4.340 -0.000 0.000 0.261 4 L C -0.190 176.637 176.870 -0.072 0.000 1.179 4 L CA 0.348 55.149 54.840 -0.065 0.000 0.813 4 L CB 1.289 43.309 42.059 -0.065 0.000 1.110 4 L HN 0.402 nan 8.230 nan 0.000 0.466 5 T N 2.793 117.270 114.554 -0.128 0.000 3.578 5 T HA 0.306 4.656 4.350 -0.000 0.000 0.329 5 T C -0.503 174.022 174.700 -0.292 0.000 0.913 5 T CA -0.545 61.475 62.100 -0.134 0.000 1.029 5 T CB 0.343 69.170 68.868 -0.068 0.000 1.045 5 T HN 0.365 nan 8.240 nan 0.000 0.460 6 V N 4.641 124.457 119.914 -0.164 0.000 3.566 6 V HA 0.370 4.490 4.120 -0.000 0.000 0.301 6 V C -0.519 175.545 176.094 -0.051 0.000 1.105 6 V CA 0.029 62.233 62.300 -0.159 0.000 1.142 6 V CB 0.370 32.174 31.823 -0.032 0.000 1.107 6 V HN 0.800 nan 8.190 nan 0.000 0.481 7 Y N 0.393 120.692 120.300 -0.002 0.000 2.354 7 Y HA 0.580 5.130 4.550 -0.000 0.000 0.330 7 Y C 0.368 176.268 175.900 -0.001 0.000 1.011 7 Y CA -1.275 56.825 58.100 -0.001 0.000 1.099 7 Y CB 0.924 39.383 38.460 -0.002 0.000 1.179 7 Y HN 0.730 nan 8.280 nan 0.000 0.442 8 K N 1.253 121.748 120.400 0.159 0.000 2.155 8 K HA 0.340 4.659 4.320 -0.000 0.000 0.237 8 K C 0.155 176.788 176.600 0.055 0.000 1.040 8 K CA -0.644 55.691 56.287 0.079 0.000 0.912 8 K CB 0.293 32.822 32.500 0.049 0.000 1.137 8 K HN 0.715 nan 8.250 nan 0.000 0.498 9 N N 1.333 120.051 118.700 0.030 0.000 2.421 9 N HA 0.214 4.954 4.740 -0.000 0.000 0.260 9 N C -0.991 174.514 175.510 -0.008 0.000 1.173 9 N CA 0.469 53.527 53.050 0.014 0.000 0.960 9 N CB 0.416 38.911 38.487 0.012 0.000 1.273 9 N HN 0.587 nan 8.380 nan 0.000 0.497 20 L N 1.239 122.461 121.223 -0.001 0.000 2.010 20 L HA -0.227 4.112 4.340 -0.000 0.000 0.219 20 L C 2.512 179.382 176.870 -0.001 0.000 1.077 20 L CA 1.504 56.343 54.840 -0.001 0.000 0.773 20 L CB -0.406 41.654 42.059 0.001 0.000 0.892 20 L HN 0.124 nan 8.230 nan 0.000 0.436 21 L N -0.613 120.610 121.223 0.001 0.000 2.012 21 L HA -0.171 4.169 4.340 -0.000 0.000 0.210 21 L C 2.397 179.267 176.870 0.001 0.000 1.073 21 L CA 1.668 56.509 54.840 0.002 0.000 0.748 21 L CB -0.498 41.564 42.059 0.004 0.000 0.891 21 L HN -0.051 nan 8.230 nan 0.000 0.431 22 V N 0.259 120.172 119.914 -0.001 0.000 2.332 22 V HA -0.326 3.794 4.120 -0.000 0.000 0.248 22 V C 2.813 178.901 176.094 -0.010 0.000 1.055 22 V CA 1.729 64.026 62.300 -0.005 0.000 1.038 22 V CB -1.391 30.427 31.823 -0.009 0.000 0.651 22 V HN 0.643 nan 8.190 nan 0.000 0.450 23 A N 0.060 122.872 122.820 -0.013 0.000 1.972 23 A HA -0.206 4.114 4.320 -0.000 0.000 0.219 23 A C 2.007 179.588 177.584 -0.006 0.000 1.169 23 A CA 1.884 53.912 52.037 -0.016 0.000 0.635 23 A CB -0.587 18.402 19.000 -0.019 0.000 0.810 23 A HN 0.592 nan 8.150 nan 0.000 0.446 24 N N -0.032 118.669 118.700 0.001 0.000 2.331 24 N HA -0.020 4.720 4.740 -0.000 0.000 0.180 24 N C 1.550 177.068 175.510 0.015 0.000 1.019 24 N CA 0.909 53.965 53.050 0.009 0.000 0.881 24 N CB -0.429 38.063 38.487 0.008 0.000 0.972 24 N HN 0.510 nan 8.380 nan 0.000 0.435 25 L N -0.050 121.180 121.223 0.011 0.000 1.989 25 L HA -0.155 4.184 4.340 -0.000 0.000 0.211 25 L C 2.191 179.075 176.870 0.024 0.000 1.071 25 L CA 1.020 55.869 54.840 0.015 0.000 0.749 25 L CB -0.648 41.416 42.059 0.009 0.000 0.890 25 L HN -0.035 nan 8.230 nan 0.000 0.431 26 V N -0.223 119.702 119.914 0.018 0.000 2.270 26 V HA -0.244 3.875 4.120 -0.000 0.000 0.245 26 V C 2.284 178.412 176.094 0.056 0.000 1.043 26 V CA 1.788 64.104 62.300 0.027 0.000 1.014 26 V CB -0.713 31.109 31.823 -0.002 0.000 0.645 26 V HN 0.445 nan 8.190 nan 0.000 0.447 27 N N 0.228 118.950 118.700 0.038 0.000 2.061 27 N HA -0.229 4.511 4.740 -0.000 0.000 0.193 27 N C 1.918 177.492 175.510 0.108 0.000 1.030 27 N CA 1.859 54.947 53.050 0.064 0.000 0.856 27 N CB -0.353 38.154 38.487 0.033 0.000 1.023 27 N HN 0.557 nan 8.380 nan 0.000 0.424 28 E N 0.726 120.968 120.200 0.069 0.000 2.152 28 E HA -0.081 4.269 4.350 -0.000 0.000 0.192 28 E C 1.501 178.138 176.600 0.063 0.000 0.983 28 E CA 0.755 57.190 56.400 0.058 0.000 0.818 28 E CB -0.333 29.387 29.700 0.033 0.000 0.758 28 E HN 0.278 nan 8.360 nan 0.000 0.467 29 N N -0.743 118.003 118.700 0.076 0.000 2.270 29 N HA -0.124 4.615 4.740 -0.000 0.000 0.181 29 N C 1.439 177.010 175.510 0.102 0.000 1.016 29 N CA 0.860 53.952 53.050 0.070 0.000 0.870 29 N CB -0.356 38.171 38.487 0.067 0.000 0.979 29 N HN 0.209 nan 8.380 nan 0.000 0.431 30 F N 0.890 120.836 119.950 -0.007 0.000 2.039 30 F HA -0.092 4.435 4.527 -0.000 0.000 0.294 30 F C 2.215 178.012 175.800 -0.005 0.000 1.130 30 F CA 1.185 59.181 58.000 -0.006 0.000 1.189 30 F CB -0.769 38.226 39.000 -0.007 0.000 0.983 30 F HN -0.123 nan 8.300 nan 0.000 0.471 31 V N 0.586 120.533 119.914 0.054 0.000 2.313 31 V HA -0.360 3.760 4.120 -0.000 0.000 0.253 31 V C 2.434 178.462 176.094 -0.110 0.000 1.070 31 V CA 2.061 64.332 62.300 -0.050 0.000 1.057 31 V CB -0.899 30.945 31.823 0.035 0.000 0.653 31 V HN 0.344 nan 8.190 nan 0.000 0.450 32 L N 0.615 121.796 121.223 -0.069 0.000 2.056 32 L HA -0.133 4.207 4.340 -0.000 0.000 0.207 32 L C 2.716 179.522 176.870 -0.107 0.000 1.078 32 L CA 2.294 57.095 54.840 -0.066 0.000 0.749 32 L CB -0.811 41.229 42.059 -0.032 0.000 0.901 32 L HN 0.538 nan 8.230 nan 0.000 0.433 33 S N -1.401 114.210 115.700 -0.149 0.000 2.382 33 S HA -0.190 4.280 4.470 -0.000 0.000 0.228 33 S C 1.822 176.286 174.600 -0.226 0.000 1.027 33 S CA 1.156 59.254 58.200 -0.170 0.000 0.991 33 S CB -0.493 62.609 63.200 -0.164 0.000 0.823 33 S HN 0.500 nan 8.310 nan 0.000 0.469 34 E N 1.424 121.417 120.200 -0.346 0.000 2.046 34 E HA -0.024 4.325 4.350 -0.000 0.000 0.190 34 E C 2.156 178.661 176.600 -0.159 0.000 0.982 34 E CA 0.766 56.993 56.400 -0.289 0.000 0.800 34 E CB -0.117 29.360 29.700 -0.372 0.000 0.756 34 E HN 0.467 nan 8.360 nan 0.000 0.449 35 K N 0.587 120.908 120.400 -0.132 0.000 2.211 35 K HA -0.152 4.168 4.320 -0.000 0.000 0.204 35 K C 2.177 178.737 176.600 -0.066 0.000 1.047 35 K CA 0.648 56.887 56.287 -0.079 0.000 0.935 35 K CB -0.043 32.421 32.500 -0.060 0.000 0.728 35 K HN 0.123 nan 8.250 nan 0.000 0.452 36 L N 0.534 121.711 121.223 -0.076 0.000 2.202 36 L HA -0.084 4.256 4.340 -0.000 0.000 0.205 36 L C 1.549 178.387 176.870 -0.054 0.000 1.083 36 L CA 1.264 56.070 54.840 -0.056 0.000 0.790 36 L CB 0.042 42.069 42.059 -0.053 0.000 0.942 36 L HN 0.011 nan 8.230 nan 0.000 0.452 37 D N -0.637 119.722 120.400 -0.069 0.000 2.144 37 D HA -0.174 4.466 4.640 -0.000 0.000 0.200 37 D C 2.172 178.444 176.300 -0.046 0.000 0.978 37 D CA 1.877 55.843 54.000 -0.057 0.000 0.833 37 D CB -0.185 40.574 40.800 -0.069 0.000 0.961 37 D HN 0.469 nan 8.370 nan 0.000 0.470 38 T N -1.045 113.478 114.554 -0.052 0.000 2.929 38 T HA -0.094 4.256 4.350 -0.000 0.000 0.271 38 T C 1.665 176.347 174.700 -0.030 0.000 1.085 38 T CA 0.777 62.854 62.100 -0.039 0.000 1.125 38 T CB 0.102 68.946 68.868 -0.040 0.000 0.874 38 T HN -0.112 nan 8.240 nan 0.000 0.494 39 K N 1.394 121.776 120.400 -0.031 0.000 2.116 39 K HA 0.344 4.664 4.320 -0.000 0.000 0.203 39 K C 2.702 179.290 176.600 -0.020 0.000 1.052 39 K CA 1.128 57.401 56.287 -0.024 0.000 0.952 39 K CB -1.020 31.466 32.500 -0.024 0.000 0.729 39 K HN 0.495 nan 8.250 nan 0.000 0.446 40 A N 1.526 124.332 122.820 -0.023 0.000 2.076 40 A HA -0.169 4.150 4.320 -0.000 0.000 0.220 40 A C 2.263 179.837 177.584 -0.016 0.000 1.160 40 A CA 2.390 54.415 52.037 -0.019 0.000 0.653 40 A CB -0.836 18.152 19.000 -0.020 0.000 0.801 40 A HN 0.522 nan 8.150 nan 0.000 0.455 41 T N -2.890 111.654 114.554 -0.017 0.000 2.939 41 T HA -0.004 4.346 4.350 -0.000 0.000 0.254 41 T C 1.570 176.263 174.700 -0.011 0.000 1.041 41 T CA 1.133 63.225 62.100 -0.013 0.000 1.142 41 T CB -0.318 68.542 68.868 -0.014 0.000 0.874 41 T HN 0.559 nan 8.240 nan 0.000 0.452 42 E N 0.471 120.663 120.200 -0.012 0.000 2.204 42 E HA 0.022 4.372 4.350 -0.000 0.000 0.195 42 E C 1.962 178.557 176.600 -0.009 0.000 0.990 42 E CA 0.869 57.263 56.400 -0.010 0.000 0.821 42 E CB -0.228 29.466 29.700 -0.011 0.000 0.750 42 E HN 0.538 nan 8.360 nan 0.000 0.477 43 I N 1.157 121.721 120.570 -0.010 0.000 2.233 43 I HA -0.256 3.914 4.170 -0.000 0.000 0.243 43 I C 1.909 178.021 176.117 -0.007 0.000 1.093 43 I CA 1.240 62.535 61.300 -0.008 0.000 1.380 43 I CB 0.139 38.133 38.000 -0.009 0.000 1.067 43 I HN -0.068 nan 8.210 nan 0.000 0.413 44 K N 0.018 120.414 120.400 -0.007 0.000 2.063 44 K HA -0.235 4.085 4.320 -0.000 0.000 0.208 44 K C 2.103 178.699 176.600 -0.005 0.000 1.048 44 K CA 1.580 57.863 56.287 -0.006 0.000 0.928 44 K CB -0.274 32.222 32.500 -0.006 0.000 0.713 44 K HN 0.455 nan 8.250 nan 0.000 0.442 45 Q N 0.586 120.382 119.800 -0.005 0.000 2.170 45 Q HA -0.088 4.252 4.340 -0.000 0.000 0.203 45 Q C 2.158 178.156 176.000 -0.004 0.000 0.976 45 Q CA 1.007 56.808 55.803 -0.005 0.000 0.858 45 Q CB -0.028 28.707 28.738 -0.005 0.000 0.907 45 Q HN 0.344 nan 8.270 nan 0.000 0.433 46 L N -0.091 121.130 121.223 -0.004 0.000 2.072 46 L HA -0.171 4.168 4.340 -0.000 0.000 0.205 46 L C 2.335 179.203 176.870 -0.003 0.000 1.079 46 L CA 1.034 55.871 54.840 -0.004 0.000 0.752 46 L CB -0.360 41.696 42.059 -0.004 0.000 0.906 46 L HN 0.264 nan 8.230 nan 0.000 0.436 47 Q N 0.216 120.014 119.800 -0.004 0.000 2.084 47 Q HA -0.217 4.123 4.340 -0.000 0.000 0.202 47 Q C 2.232 178.231 176.000 -0.002 0.000 0.978 47 Q CA 1.631 57.432 55.803 -0.003 0.000 0.844 47 Q CB 0.077 28.813 28.738 -0.003 0.000 0.898 47 Q HN 0.387 nan 8.270 nan 0.000 0.426 48 K N 0.206 120.605 120.400 -0.002 0.000 2.002 48 K HA -0.188 4.131 4.320 -0.000 0.000 0.209 48 K C 2.163 178.763 176.600 -0.001 0.000 1.048 48 K CA 1.429 57.715 56.287 -0.002 0.000 0.930 48 K CB -0.077 32.422 32.500 -0.002 0.000 0.714 48 K HN 0.239 nan 8.250 nan 0.000 0.438 49 Q N 0.615 120.414 119.800 -0.002 0.000 2.112 49 Q HA -0.172 4.168 4.340 -0.000 0.000 0.206 49 Q C 2.191 178.190 176.000 -0.001 0.000 0.987 49 Q CA 1.399 57.201 55.803 -0.001 0.000 0.858 49 Q CB -0.185 28.552 28.738 -0.002 0.000 0.905 49 Q HN 0.357 nan 8.270 nan 0.000 0.420 50 I N 1.037 121.606 120.570 -0.001 0.000 2.163 50 I HA -0.293 3.877 4.170 -0.000 0.000 0.243 50 I C 1.674 177.791 176.117 -0.000 0.000 1.085 50 I CA 1.201 62.501 61.300 -0.001 0.000 1.347 50 I CB -0.479 37.520 38.000 -0.001 0.000 1.044 50 I HN 0.226 nan 8.210 nan 0.000 0.408 51 D N 0.324 120.724 120.400 -0.001 0.000 2.104 51 D HA -0.187 4.453 4.640 -0.000 0.000 0.194 51 D C 2.275 178.575 176.300 0.000 0.000 0.994 51 D CA 1.493 55.493 54.000 -0.000 0.000 0.830 51 D CB -0.253 40.547 40.800 -0.000 0.000 0.959 51 D HN 0.149 nan 8.370 nan 0.000 0.452 52 S N -0.322 115.378 115.700 -0.000 0.000 2.359 52 S HA -0.126 4.344 4.470 -0.000 0.000 0.224 52 S C 2.047 176.648 174.600 0.001 0.000 1.035 52 S CA 0.657 58.857 58.200 0.000 0.000 1.018 52 S CB -0.237 62.963 63.200 0.000 0.000 0.876 52 S HN 0.078 nan 8.310 nan 0.000 0.448 53 L N 2.054 123.277 121.223 0.000 0.000 2.083 53 L HA -0.052 4.288 4.340 -0.000 0.000 0.209 53 L C 2.323 179.194 176.870 0.001 0.000 1.083 53 L CA 1.171 56.011 54.840 0.001 0.000 0.752 53 L CB -0.625 41.434 42.059 0.000 0.000 0.899 53 L HN 0.262 nan 8.230 nan 0.000 0.433 54 N N -0.271 118.430 118.700 0.001 0.000 2.084 54 N HA -0.153 4.587 4.740 -0.000 0.000 0.190 54 N C 1.906 177.417 175.510 0.002 0.000 1.030 54 N CA 1.497 54.548 53.050 0.001 0.000 0.849 54 N CB -0.384 38.104 38.487 0.001 0.000 1.012 54 N HN 0.354 nan 8.380 nan 0.000 0.423 55 A N 1.409 124.230 122.820 0.002 0.000 1.892 55 A HA -0.241 4.079 4.320 -0.000 0.000 0.218 55 A C 2.130 179.715 177.584 0.002 0.000 1.188 55 A CA 1.631 53.669 52.037 0.002 0.000 0.631 55 A CB -0.772 18.228 19.000 0.002 0.000 0.822 55 A HN 0.399 nan 8.150 nan 0.000 0.447 56 Q N -0.602 119.200 119.800 0.002 0.000 2.045 56 Q HA -0.184 4.156 4.340 -0.000 0.000 0.206 56 Q C 2.248 178.250 176.000 0.003 0.000 0.991 56 Q CA 2.010 57.815 55.803 0.002 0.000 0.851 56 Q CB -0.573 28.166 28.738 0.002 0.000 0.911 56 Q HN 0.522 nan 8.270 nan 0.000 0.418 57 V N 1.368 121.284 119.914 0.003 0.000 2.255 57 V HA -0.299 3.821 4.120 -0.000 0.000 0.247 57 V C 2.202 178.299 176.094 0.004 0.000 1.051 57 V CA 2.020 64.322 62.300 0.003 0.000 1.018 57 V CB -0.547 31.277 31.823 0.003 0.000 0.641 57 V HN 0.329 nan 8.190 nan 0.000 0.445 58 K N -0.046 120.356 120.400 0.003 0.000 2.032 58 K HA -0.274 4.046 4.320 -0.000 0.000 0.209 58 K C 2.253 178.856 176.600 0.004 0.000 1.048 58 K CA 2.042 58.331 56.287 0.004 0.000 0.927 58 K CB -0.292 32.210 32.500 0.003 0.000 0.712 58 K HN 0.708 nan 8.250 nan 0.000 0.441 59 E N 1.330 121.533 120.200 0.004 0.000 2.110 59 E HA -0.200 4.150 4.350 -0.000 0.000 0.193 59 E C 1.934 178.537 176.600 0.005 0.000 0.988 59 E CA 0.940 57.342 56.400 0.004 0.000 0.804 59 E CB -0.114 29.588 29.700 0.003 0.000 0.745 59 E HN 0.260 nan 8.360 nan 0.000 0.458 60 L N 0.317 121.543 121.223 0.005 0.000 2.201 60 L HA -0.102 4.238 4.340 -0.000 0.000 0.212 60 L C 2.522 179.396 176.870 0.006 0.000 1.105 60 L CA 1.115 55.958 54.840 0.005 0.000 0.775 60 L CB -0.205 41.857 42.059 0.005 0.000 0.913 60 L HN 0.120 nan 8.230 nan 0.000 0.440 61 K N -0.500 119.904 120.400 0.006 0.000 2.116 61 K HA -0.087 4.233 4.320 -0.000 0.000 0.203 61 K C 2.168 178.772 176.600 0.008 0.000 1.052 61 K CA 1.704 57.995 56.287 0.007 0.000 0.952 61 K CB -0.107 32.396 32.500 0.006 0.000 0.729 61 K HN 0.418 nan 8.250 nan 0.000 0.446 62 T N -0.218 114.340 114.554 0.007 0.000 2.770 62 T HA -0.224 4.126 4.350 -0.000 0.000 0.263 62 T C 2.117 176.822 174.700 0.008 0.000 1.039 62 T CA 1.159 63.263 62.100 0.007 0.000 1.142 62 T CB -0.335 68.537 68.868 0.006 0.000 0.868 62 T HN 0.310 nan 8.240 nan 0.000 0.435 63 Q N 0.703 120.507 119.800 0.007 0.000 2.124 63 Q HA -0.153 4.187 4.340 -0.000 0.000 0.202 63 Q C 2.383 178.388 176.000 0.009 0.000 0.977 63 Q CA 1.953 57.761 55.803 0.008 0.000 0.850 63 Q CB -0.803 27.938 28.738 0.006 0.000 0.901 63 Q HN 0.502 nan 8.270 nan 0.000 0.429 64 T N 0.198 114.758 114.554 0.009 0.000 2.857 64 T HA -0.095 4.255 4.350 -0.000 0.000 0.266 64 T C 1.985 176.692 174.700 0.012 0.000 1.048 64 T CA 1.613 63.719 62.100 0.011 0.000 1.139 64 T CB -0.315 68.559 68.868 0.010 0.000 0.874 64 T HN 0.634 nan 8.240 nan 0.000 0.455 65 S N 0.134 115.841 115.700 0.012 0.000 2.453 65 S HA -0.013 4.456 4.470 -0.000 0.000 0.231 65 S C 2.031 176.639 174.600 0.014 0.000 1.005 65 S CA 0.644 58.852 58.200 0.013 0.000 0.949 65 S CB -0.346 62.861 63.200 0.012 0.000 0.774 65 S HN 0.596 nan 8.310 nan 0.000 0.510 66 Q N 1.122 120.930 119.800 0.012 0.000 2.123 66 Q HA -0.095 4.245 4.340 -0.000 0.000 0.196 66 Q C 2.540 178.548 176.000 0.014 0.000 0.958 66 Q CA 1.388 57.199 55.803 0.012 0.000 0.841 66 Q CB -0.182 28.562 28.738 0.010 0.000 0.915 66 Q HN 0.944 nan 8.270 nan 0.000 0.455 67 Q N 0.004 119.812 119.800 0.013 0.000 2.119 67 Q HA -0.064 4.276 4.340 -0.000 0.000 0.201 67 Q C 1.928 177.939 176.000 0.018 0.000 0.972 67 Q CA 1.355 57.167 55.803 0.015 0.000 0.847 67 Q CB -0.320 28.425 28.738 0.013 0.000 0.903 67 Q HN 0.226 nan 8.270 nan 0.000 0.433 68 A N 1.159 123.990 122.820 0.018 0.000 1.908 68 A HA -0.269 4.051 4.320 -0.000 0.000 0.218 68 A C 2.078 179.677 177.584 0.024 0.000 1.181 68 A CA 1.713 53.763 52.037 0.022 0.000 0.627 68 A CB -0.699 18.314 19.000 0.021 0.000 0.818 68 A HN 0.465 nan 8.150 nan 0.000 0.445 69 E N 0.782 120.995 120.200 0.022 0.000 2.070 69 E HA -0.203 4.147 4.350 -0.000 0.000 0.197 69 E C 1.810 178.425 176.600 0.026 0.000 1.004 69 E CA 1.895 58.309 56.400 0.024 0.000 0.805 69 E CB -0.361 29.351 29.700 0.020 0.000 0.744 69 E HN 0.590 nan 8.360 nan 0.000 0.451 70 N N -0.206 118.508 118.700 0.023 0.000 2.043 70 N HA -0.126 4.614 4.740 -0.000 0.000 0.193 70 N C 1.943 177.473 175.510 0.034 0.000 1.037 70 N CA 1.598 54.663 53.050 0.025 0.000 0.851 70 N CB -0.869 37.630 38.487 0.021 0.000 1.027 70 N HN 0.042 nan 8.380 nan 0.000 0.422 71 S N 0.764 116.484 115.700 0.033 0.000 2.383 71 S HA -0.123 4.347 4.470 -0.000 0.000 0.229 71 S C 1.708 176.336 174.600 0.046 0.000 1.030 71 S CA 1.014 59.238 58.200 0.040 0.000 1.002 71 S CB -0.182 63.036 63.200 0.031 0.000 0.829 71 S HN 0.412 nan 8.310 nan 0.000 0.467 72 E N 0.161 120.386 120.200 0.041 0.000 2.077 72 E HA -0.109 4.241 4.350 -0.000 0.000 0.193 72 E C 2.124 178.756 176.600 0.054 0.000 0.989 72 E CA 1.114 57.541 56.400 0.045 0.000 0.800 72 E CB -0.224 29.500 29.700 0.040 0.000 0.746 72 E HN 0.235 nan 8.360 nan 0.000 0.452 73 V N 1.800 121.744 119.914 0.051 0.000 2.233 73 V HA -0.296 3.824 4.120 -0.000 0.000 0.247 73 V C 2.272 178.404 176.094 0.064 0.000 1.050 73 V CA 1.716 64.048 62.300 0.054 0.000 1.010 73 V CB -0.375 31.471 31.823 0.037 0.000 0.637 73 V HN 0.298 nan 8.190 nan 0.000 0.444 74 I N -0.558 120.052 120.570 0.066 0.000 2.151 74 I HA -0.343 3.827 4.170 -0.000 0.000 0.243 74 I C 2.567 178.796 176.117 0.187 0.000 1.080 74 I CA 2.040 63.400 61.300 0.100 0.000 1.339 74 I CB -0.631 37.445 38.000 0.127 0.000 1.039 74 I HN 0.320 nan 8.210 nan 0.000 0.409 75 K N 0.851 121.337 120.400 0.142 0.000 2.074 75 K HA -0.230 4.090 4.320 -0.000 0.000 0.209 75 K C 1.735 178.395 176.600 0.100 0.000 1.048 75 K CA 1.894 58.250 56.287 0.116 0.000 0.926 75 K CB -0.017 32.512 32.500 0.047 0.000 0.713 75 K HN 0.278 nan 8.250 nan 0.000 0.444 76 D N 0.529 120.978 120.400 0.082 0.000 2.144 76 D HA -0.153 4.487 4.640 -0.000 0.000 0.200 76 D C 1.867 178.248 176.300 0.134 0.000 0.978 76 D CA 0.772 54.816 54.000 0.074 0.000 0.833 76 D CB -0.158 40.709 40.800 0.113 0.000 0.961 76 D HN 0.155 nan 8.370 nan 0.000 0.470 77 L N 0.120 121.416 121.223 0.122 0.000 1.970 77 L HA -0.219 4.121 4.340 -0.000 0.000 0.212 77 L C 2.179 179.079 176.870 0.050 0.000 1.071 77 L CA 1.714 56.598 54.840 0.073 0.000 0.751 77 L CB -1.194 40.819 42.059 -0.077 0.000 0.889 77 L HN -0.058 nan 8.230 nan 0.000 0.432 78 Y N 0.623 120.938 120.300 0.026 0.000 2.193 78 Y HA -0.264 4.285 4.550 -0.000 0.000 0.285 78 Y C 2.826 178.721 175.900 -0.008 0.000 1.166 78 Y CA 2.088 60.188 58.100 -0.001 0.000 1.181 78 Y CB -0.485 37.953 38.460 -0.036 0.000 0.976 78 Y HN 0.478 nan 8.280 nan 0.000 0.520 79 E N -0.888 119.381 120.200 0.114 0.000 2.077 79 E HA -0.251 4.099 4.350 -0.000 0.000 0.193 79 E C 1.649 178.217 176.600 -0.053 0.000 0.989 79 E CA 1.443 57.824 56.400 -0.033 0.000 0.800 79 E CB -0.335 29.256 29.700 -0.181 0.000 0.746 79 E HN 0.630 nan 8.360 nan 0.000 0.452 80 Y N -0.598 119.733 120.300 0.052 0.000 2.420 80 Y HA -0.092 4.458 4.550 -0.000 0.000 0.292 80 Y C 2.052 177.969 175.900 0.028 0.000 1.119 80 Y CA 0.314 58.433 58.100 0.032 0.000 1.229 80 Y CB 0.338 38.805 38.460 0.012 0.000 1.026 80 Y HN 0.167 nan 8.280 nan 0.000 0.554 81 L N -1.865 119.458 121.223 0.166 0.000 2.408 81 L HA 0.094 4.434 4.340 -0.000 0.000 0.215 81 L C 1.147 178.090 176.870 0.121 0.000 1.081 81 L CA 1.389 56.289 54.840 0.100 0.000 0.840 81 L CB -0.059 42.005 42.059 0.008 0.000 1.002 81 L HN 0.098 nan 8.230 nan 0.000 0.468 82 C N 0.107 119.503 119.300 0.161 0.000 3.336 82 C HA 0.330 4.789 4.460 -0.000 0.000 0.291 82 C C 1.138 176.263 174.990 0.225 0.000 1.363 82 C CA -0.367 58.777 59.018 0.210 0.000 1.737 82 C CB -1.696 26.166 27.740 0.203 0.000 2.274 82 C HN 0.657 nan 8.230 nan 0.000 0.663 83 N N 0.504 119.291 118.700 0.145 0.000 2.686 83 N HA -0.192 4.548 4.740 -0.000 0.000 0.249 83 N C -0.514 175.062 175.510 0.109 0.000 1.082 83 N CA 0.563 53.673 53.050 0.100 0.000 0.725 83 N CB -0.375 38.164 38.487 0.086 0.000 1.009 83 N HN 0.427 nan 8.380 nan 0.000 0.545 84 V N 0.336 120.316 119.914 0.110 0.000 2.686 84 V HA 0.517 4.637 4.120 -0.000 0.000 0.306 84 V C -0.752 175.325 176.094 -0.029 0.000 1.065 84 V CA -0.701 61.646 62.300 0.078 0.000 0.894 84 V CB 2.073 34.002 31.823 0.178 0.000 1.004 84 V HN 0.136 nan 8.190 nan 0.000 0.424 85 R N 3.788 124.217 120.500 -0.117 0.000 2.599 85 R HA 0.715 5.054 4.340 -0.000 0.000 0.295 85 R C -1.551 174.494 176.300 -0.426 0.000 0.963 85 R CA -0.586 55.361 56.100 -0.255 0.000 0.883 85 R CB 2.333 32.467 30.300 -0.277 0.000 1.171 85 R HN 0.550 nan 8.270 nan 0.000 0.450 86 V N 5.788 125.494 119.914 -0.346 0.000 2.320 86 V HA 0.098 4.218 4.120 -0.000 0.000 0.265 86 V C 0.879 176.831 176.094 -0.235 0.000 1.048 86 V CA -0.213 61.931 62.300 -0.260 0.000 0.865 86 V CB 0.838 32.550 31.823 -0.184 0.000 1.043 86 V HN 0.835 nan 8.190 nan 0.000 0.474 87 H N 3.482 122.575 119.070 0.038 0.000 2.276 87 H HA 0.100 4.656 4.556 -0.000 0.000 0.301 87 H C 0.735 176.105 175.328 0.070 0.000 1.073 87 H CA 1.083 57.164 56.048 0.054 0.000 1.311 87 H CB 0.446 30.247 29.762 0.064 0.000 1.379 87 H HN 0.429 nan 8.280 nan 0.000 0.494 88 K N -0.870 119.644 120.400 0.190 0.000 2.305 88 K HA 0.386 4.705 4.320 -0.000 0.000 0.268 88 K C -1.033 175.483 176.600 -0.140 0.000 1.034 88 K CA -0.693 55.647 56.287 0.088 0.000 0.879 88 K CB 2.580 35.215 32.500 0.225 0.000 1.506 88 K HN 0.136 nan 8.250 nan 0.000 0.425 89 S N 0.239 115.712 115.700 -0.378 0.000 2.603 89 S HA 0.662 5.132 4.470 -0.000 0.000 0.274 89 S C -1.843 172.337 174.600 -0.699 0.000 1.168 89 S CA -0.785 56.946 58.200 -0.781 0.000 0.963 89 S CB 0.268 63.185 63.200 -0.472 0.000 1.078 89 S HN 0.428 nan 8.310 nan 0.000 0.477 90 Y N 1.207 121.433 120.300 -0.123 0.000 2.562 90 Y HA 0.728 5.278 4.550 -0.000 0.000 0.343 90 Y C 0.055 175.944 175.900 -0.017 0.000 1.025 90 Y CA -1.279 56.789 58.100 -0.053 0.000 1.082 90 Y CB 1.268 39.701 38.460 -0.044 0.000 1.264 90 Y HN 0.647 nan 8.280 nan 0.000 0.478 91 E N 1.060 121.340 120.200 0.133 0.000 2.873 91 E HA 0.178 4.528 4.350 -0.000 0.000 0.232 91 E C -1.584 175.079 176.600 0.107 0.000 1.123 91 E CA -0.545 55.922 56.400 0.111 0.000 0.809 91 E CB 0.621 30.346 29.700 0.042 0.000 1.366 91 E HN 0.531 nan 8.360 nan 0.000 0.400 92 D N 3.044 123.521 120.400 0.128 0.000 2.470 92 D HA 0.014 4.654 4.640 -0.000 0.000 0.226 92 D C 0.558 176.899 176.300 0.068 0.000 1.196 92 D CA 0.440 54.472 54.000 0.053 0.000 0.979 92 D CB 0.213 40.993 40.800 -0.033 0.000 1.059 92 D HN 0.417 nan 8.370 nan 0.000 0.515 93 D N 0.350 120.781 120.400 0.051 0.000 4.528 93 D HA -0.265 4.375 4.640 -0.000 0.000 0.253 93 D C -0.060 176.284 176.300 0.074 0.000 0.519 93 D CA 1.298 55.327 54.000 0.049 0.000 1.128 93 D CB -0.679 40.142 40.800 0.036 0.000 0.662 93 D HN 0.314 nan 8.370 nan 0.000 0.364 94 S N 0.698 116.452 115.700 0.089 0.000 2.399 94 S HA 0.528 4.998 4.470 -0.000 0.000 0.301 94 S C 0.068 174.778 174.600 0.183 0.000 1.093 94 S CA 0.756 59.021 58.200 0.108 0.000 1.077 94 S CB 0.174 63.426 63.200 0.086 0.000 0.980 94 S HN 0.911 nan 8.310 nan 0.000 0.494 95 G N 3.218 112.120 108.800 0.171 0.000 2.911 95 G HA2 -0.011 3.949 3.960 -0.000 0.000 0.686 95 G HA3 -0.011 3.949 3.960 -0.000 0.000 0.686 95 G C -1.431 173.638 174.900 0.280 0.000 1.136 95 G CA -0.795 44.427 45.100 0.204 0.000 0.764 95 G HN 0.836 nan 8.290 nan 0.000 0.626 96 L N -0.765 120.540 121.223 0.137 0.000 2.334 96 L HA 1.002 5.342 4.340 -0.000 0.000 0.272 96 L C -0.363 176.461 176.870 -0.077 0.000 1.020 96 L CA -1.779 53.099 54.840 0.063 0.000 0.812 96 L CB 0.894 42.840 42.059 -0.189 0.000 1.264 96 L HN 0.599 nan 8.230 nan 0.000 0.439 97 W N 0.968 122.032 121.300 -0.393 0.000 2.915 97 W HA 0.769 5.428 4.660 -0.000 0.000 0.337 97 W C -1.341 174.739 176.519 -0.732 0.000 1.102 97 W CA -0.275 56.929 57.345 -0.235 0.000 1.224 97 W CB 1.709 31.254 29.460 0.141 0.000 1.416 97 W HN 0.211 nan 8.180 nan 0.000 0.503 98 F N 1.591 121.611 119.950 0.117 0.000 2.547 98 F HA 0.246 4.773 4.527 -0.000 0.000 0.316 98 F C 0.162 176.032 175.800 0.117 0.000 1.121 98 F CA -1.175 56.817 58.000 -0.013 0.000 0.911 98 F CB 1.492 40.494 39.000 0.003 0.000 1.179 98 F HN 0.124 nan 8.300 nan 0.000 0.443 99 D N 2.788 123.368 120.400 0.299 0.000 2.341 99 D HA 0.438 5.077 4.640 -0.000 0.000 0.245 99 D C -0.768 175.633 176.300 0.169 0.000 1.106 99 D CA 0.122 54.290 54.000 0.280 0.000 0.905 99 D CB 0.810 41.806 40.800 0.327 0.000 1.202 99 D HN 0.297 nan 8.370 nan 0.000 0.426 100 I N 1.458 122.028 120.570 0.001 0.000 2.686 100 I HA 0.251 4.421 4.170 -0.000 0.000 0.295 100 I C -0.736 175.300 176.117 -0.136 0.000 1.114 100 I CA -0.773 60.408 61.300 -0.197 0.000 1.038 100 I CB 1.790 39.433 38.000 -0.596 0.000 1.238 100 I HN 0.304 nan 8.210 nan 0.000 0.420 101 S N 4.994 120.672 115.700 -0.037 0.000 2.707 101 S HA 0.495 4.965 4.470 -0.000 0.000 0.312 101 S C -0.523 174.102 174.600 0.043 0.000 1.116 101 S CA -0.531 57.718 58.200 0.081 0.000 1.078 101 S CB 2.031 65.418 63.200 0.313 0.000 0.997 101 S HN 0.657 nan 8.310 nan 0.000 0.477 116 M N 6.046 125.729 119.600 0.138 0.000 2.125 116 M HA 0.502 4.981 4.480 -0.000 0.000 0.321 116 M C -1.496 174.962 176.300 0.264 0.000 0.983 116 M CA 0.130 55.553 55.300 0.205 0.000 0.934 116 M CB 0.886 33.617 32.600 0.219 0.000 1.542 116 M HN 0.269 nan 8.290 nan 0.000 0.424 117 D N 5.314 125.842 120.400 0.214 0.000 2.256 117 D HA 0.508 5.148 4.640 -0.000 0.000 0.250 117 D C -1.067 175.387 176.300 0.257 0.000 1.093 117 D CA 0.567 54.660 54.000 0.154 0.000 0.882 117 D CB 0.623 41.485 40.800 0.103 0.000 1.185 117 D HN 0.630 nan 8.370 nan 0.000 0.437 118 Y N -1.622 118.782 120.300 0.174 0.000 2.764 118 Y HA 0.590 5.140 4.550 -0.000 0.000 0.331 118 Y C -1.016 174.985 175.900 0.168 0.000 1.280 118 Y CA -1.245 56.926 58.100 0.118 0.000 1.065 118 Y CB 1.377 39.905 38.460 0.113 0.000 1.319 118 Y HN -0.028 nan 8.280 nan 0.000 0.453 119 K N 1.155 121.768 120.400 0.355 0.000 2.435 119 K HA 0.734 5.054 4.320 -0.000 0.000 0.251 119 K C -1.815 175.003 176.600 0.363 0.000 0.954 119 K CA -0.882 55.625 56.287 0.365 0.000 0.820 119 K CB 2.898 35.664 32.500 0.442 0.000 1.292 119 K HN 0.658 nan 8.250 nan 0.000 0.436 120 L N 0.885 122.297 121.223 0.315 0.000 2.385 120 L HA 0.564 4.903 4.340 -0.000 0.000 0.273 120 L C 0.049 176.750 176.870 -0.283 0.000 0.990 120 L CA -0.884 53.987 54.840 0.053 0.000 0.821 120 L CB 2.175 44.359 42.059 0.209 0.000 1.279 120 L HN 0.736 nan 8.230 nan 0.000 0.412 121 G N 1.792 110.047 108.800 -0.909 0.000 2.452 121 G HA2 0.742 4.702 3.960 -0.000 0.000 0.324 121 G HA3 0.742 4.702 3.960 -0.000 0.000 0.324 121 G C -1.415 172.910 174.900 -0.958 0.000 1.214 121 G CA -0.307 43.978 45.100 -1.359 0.000 0.947 121 G HN 0.324 nan 8.290 nan 0.000 0.478 122 F N 1.600 121.290 119.950 -0.434 0.000 2.499 122 F HA 0.522 5.048 4.527 -0.000 0.000 0.333 122 F C 0.226 175.941 175.800 -0.141 0.000 1.138 122 F CA -0.829 57.053 58.000 -0.196 0.000 0.945 122 F CB 2.360 41.328 39.000 -0.053 0.000 1.181 122 F HN 0.256 nan 8.300 nan 0.000 0.435 131 E N 0.982 121.178 120.200 -0.008 0.000 2.401 131 E HA 0.612 4.962 4.350 -0.000 0.000 0.280 131 E C -1.928 174.546 176.600 -0.210 0.000 1.039 131 E CA -0.852 55.495 56.400 -0.087 0.000 0.814 131 E CB 2.481 32.121 29.700 -0.101 0.000 1.275 131 E HN 0.655 nan 8.360 nan 0.000 0.448 132 V N 2.550 122.236 119.914 -0.380 0.000 3.046 132 V HA 0.630 4.750 4.120 -0.000 0.000 0.316 132 V C -0.329 175.274 176.094 -0.819 0.000 1.104 132 V CA -0.722 61.173 62.300 -0.674 0.000 1.006 132 V CB 1.901 33.350 31.823 -0.623 0.000 1.058 132 V HN 0.585 nan 8.190 nan 0.000 0.440 133 I N 2.125 122.211 120.570 -0.807 0.000 2.512 133 I HA 0.384 4.554 4.170 -0.000 0.000 0.287 133 I C -1.319 174.542 176.117 -0.426 0.000 1.069 133 I CA -0.540 60.386 61.300 -0.622 0.000 1.056 133 I CB 1.849 39.572 38.000 -0.461 0.000 1.229 133 I HN 0.671 nan 8.210 nan 0.000 0.429 134 Y N 6.309 126.356 120.300 -0.422 0.000 2.432 134 Y HA 0.810 5.360 4.550 -0.000 0.000 0.322 134 Y C -0.299 175.616 175.900 0.026 0.000 1.246 134 Y CA -0.746 57.277 58.100 -0.130 0.000 1.268 134 Y CB 1.732 40.139 38.460 -0.089 0.000 1.276 134 Y HN 0.610 nan 8.280 nan 0.000 0.499 135 A N 4.844 127.130 122.820 -0.890 0.000 2.475 135 A HA 0.400 4.719 4.320 -0.000 0.000 0.300 135 A C -3.125 174.197 177.584 -0.438 0.000 1.089 135 A CA -1.222 50.544 52.037 -0.452 0.000 0.948 135 A CB -0.072 18.919 19.000 -0.016 0.000 1.508 135 A HN 0.494 nan 8.150 nan 0.000 0.385 136 P HA 0.235 nan 4.420 nan 0.000 0.266 136 P C -0.304 177.033 177.300 0.062 0.000 1.195 136 P CA 0.203 63.271 63.100 -0.052 0.000 0.768 136 P CB 0.912 32.708 31.700 0.160 0.000 0.838 137 V N 5.377 125.373 119.914 0.136 0.000 2.305 137 V HA 0.210 4.329 4.120 -0.000 0.000 0.275 137 V C 0.557 176.715 176.094 0.106 0.000 1.020 137 V CA -0.077 62.289 62.300 0.110 0.000 0.811 137 V CB 0.585 32.479 31.823 0.118 0.000 1.031 137 V HN 0.427 nan 8.190 nan 0.000 0.439 138 L N 3.473 124.744 121.223 0.080 0.000 3.289 138 L HA 0.361 4.700 4.340 -0.000 0.000 0.291 138 L C 1.789 178.680 176.870 0.036 0.000 1.279 138 L CA -0.339 54.541 54.840 0.066 0.000 1.025 138 L CB 0.180 42.280 42.059 0.067 0.000 1.413 138 L HN 0.480 nan 8.230 nan 0.000 0.593 139 K N 2.293 122.710 120.400 0.028 0.000 2.163 139 K HA -0.185 4.135 4.320 -0.000 0.000 0.210 139 K C 0.673 177.277 176.600 0.008 0.000 1.048 139 K CA 1.722 58.015 56.287 0.011 0.000 0.928 139 K CB 0.162 32.663 32.500 0.001 0.000 0.716 139 K HN 0.581 nan 8.250 nan 0.000 0.459 140 Q N -0.730 119.078 119.800 0.014 0.000 2.263 140 Q HA 0.421 4.761 4.340 -0.000 0.000 0.266 140 Q C -1.436 174.577 176.000 0.021 0.000 1.002 140 Q CA -0.887 54.924 55.803 0.012 0.000 0.790 140 Q CB 1.904 30.645 28.738 0.005 0.000 1.272 140 Q HN 0.105 nan 8.270 nan 0.000 0.435 141 R N 1.389 121.902 120.500 0.022 0.000 2.725 141 R HA 0.235 4.575 4.340 -0.000 0.000 0.276 141 R C -1.305 175.014 176.300 0.031 0.000 1.189 141 R CA -0.097 56.021 56.100 0.029 0.000 1.083 141 R CB 2.015 32.337 30.300 0.037 0.000 1.262 141 R HN 0.777 nan 8.270 nan 0.000 0.415 142 S N 1.793 117.513 115.700 0.033 0.000 2.673 142 S HA -0.091 4.379 4.470 -0.000 0.000 0.308 142 S C 1.710 176.342 174.600 0.054 0.000 1.246 142 S CA 0.757 58.980 58.200 0.037 0.000 1.077 142 S CB 0.977 64.197 63.200 0.033 0.000 0.814 142 S HN 0.746 nan 8.310 nan 0.000 0.503 143 T N 1.578 116.172 114.554 0.066 0.000 2.721 143 T HA -0.303 4.046 4.350 -0.000 0.000 0.268 143 T C 1.592 176.389 174.700 0.162 0.000 1.038 143 T CA 1.674 63.846 62.100 0.120 0.000 1.145 143 T CB -0.665 68.280 68.868 0.128 0.000 0.858 143 T HN 0.858 nan 8.240 nan 0.000 0.459 144 E N 1.864 122.123 120.200 0.099 0.000 2.130 144 E HA -0.260 4.090 4.350 -0.000 0.000 0.196 144 E C 1.995 178.659 176.600 0.107 0.000 0.998 144 E CA 1.695 58.148 56.400 0.089 0.000 0.806 144 E CB -0.481 29.247 29.700 0.047 0.000 0.738 144 E HN 0.748 nan 8.360 nan 0.000 0.459 145 E N 1.243 121.495 120.200 0.087 0.000 2.046 145 E HA -0.041 4.308 4.350 -0.000 0.000 0.190 145 E C 2.237 178.884 176.600 0.078 0.000 0.982 145 E CA 0.918 57.365 56.400 0.077 0.000 0.800 145 E CB -0.188 29.549 29.700 0.062 0.000 0.756 145 E HN 0.206 nan 8.360 nan 0.000 0.449 146 L N 0.177 121.434 121.223 0.056 0.000 2.351 146 L HA -0.212 4.128 4.340 -0.000 0.000 0.220 146 L C 1.610 178.380 176.870 -0.166 0.000 1.127 146 L CA 1.209 56.019 54.840 -0.051 0.000 0.786 146 L CB -0.206 41.796 42.059 -0.096 0.000 0.914 146 L HN 0.259 nan 8.230 nan 0.000 0.443 147 Y N -2.314 117.971 120.300 -0.025 0.000 2.522 147 Y HA -0.043 4.507 4.550 -0.000 0.000 0.277 147 Y C 2.790 178.695 175.900 0.008 0.000 1.104 147 Y CA 0.865 58.950 58.100 -0.024 0.000 1.260 147 Y CB 0.064 38.509 38.460 -0.025 0.000 1.151 147 Y HN 0.017 nan 8.280 nan 0.000 0.539 148 S N 0.353 116.144 115.700 0.153 0.000 2.374 148 S HA -0.207 4.262 4.470 -0.000 0.000 0.227 148 S C 1.971 176.626 174.600 0.091 0.000 1.037 148 S CA 1.585 59.846 58.200 0.101 0.000 1.024 148 S CB -0.488 62.760 63.200 0.080 0.000 0.861 148 S HN 0.447 nan 8.310 nan 0.000 0.456 149 L N 0.689 121.970 121.223 0.096 0.000 2.093 149 L HA -0.052 4.288 4.340 -0.000 0.000 0.208 149 L C 2.807 179.809 176.870 0.220 0.000 1.085 149 L CA 1.224 56.150 54.840 0.144 0.000 0.755 149 L CB -0.430 41.742 42.059 0.188 0.000 0.904 149 L HN 0.394 nan 8.230 nan 0.000 0.435 150 Q N -0.718 119.159 119.800 0.129 0.000 2.364 150 Q HA -0.153 4.187 4.340 -0.000 0.000 0.207 150 Q C 2.316 178.390 176.000 0.124 0.000 0.970 150 Q CA 1.536 57.414 55.803 0.124 0.000 0.888 150 Q CB 0.025 28.641 28.738 -0.204 0.000 0.951 150 Q HN 0.598 nan 8.270 nan 0.000 0.469 151 S N -0.040 115.718 115.700 0.097 0.000 2.439 151 S HA 0.000 4.470 4.470 -0.000 0.000 0.224 151 S C 1.633 176.260 174.600 0.044 0.000 1.029 151 S CA 0.324 58.567 58.200 0.073 0.000 0.946 151 S CB 0.136 63.378 63.200 0.071 0.000 0.797 151 S HN 0.192 nan 8.310 nan 0.000 0.504 152 K N 0.351 120.775 120.400 0.040 0.000 2.262 152 K HA 0.326 4.646 4.320 -0.000 0.000 0.200 152 K C 0.035 176.601 176.600 -0.056 0.000 1.049 152 K CA 0.317 56.600 56.287 -0.006 0.000 0.979 152 K CB 0.014 32.510 32.500 -0.007 0.000 0.773 152 K HN 0.341 nan 8.250 nan 0.000 0.474 153 L N 2.829 124.022 121.223 -0.050 0.000 2.296 153 L HA 0.331 4.670 4.340 -0.000 0.000 0.286 153 L C -2.453 174.272 176.870 -0.242 0.000 1.023 153 L CA -2.486 52.224 54.840 -0.216 0.000 0.812 153 L CB 1.283 43.126 42.059 -0.360 0.000 1.223 153 L HN -0.221 nan 8.230 nan 0.000 0.421 154 P HA -0.062 nan 4.420 nan 0.000 0.264 154 P C 0.698 177.755 177.300 -0.405 0.000 1.183 154 P CA 0.240 63.116 63.100 -0.374 0.000 0.763 154 P CB 0.654 31.985 31.700 -0.615 0.000 0.807 155 E N 3.101 123.261 120.200 -0.068 0.000 2.132 155 E HA -0.318 4.032 4.350 -0.000 0.000 0.218 155 E C 1.384 178.006 176.600 0.037 0.000 1.058 155 E CA 1.993 58.462 56.400 0.114 0.000 0.882 155 E CB -0.496 29.300 29.700 0.160 0.000 0.774 155 E HN 0.666 nan 8.360 nan 0.000 0.467 156 Y N -0.477 119.837 120.300 0.024 0.000 2.556 156 Y HA -0.058 4.492 4.550 -0.000 0.000 0.290 156 Y C 1.554 177.448 175.900 -0.011 0.000 1.149 156 Y CA 0.462 58.581 58.100 0.032 0.000 1.329 156 Y CB -0.537 37.937 38.460 0.024 0.000 0.975 156 Y HN 0.020 nan 8.280 nan 0.000 0.561 157 L N -0.896 120.016 121.223 -0.518 0.000 2.612 157 L HA 0.100 4.440 4.340 -0.000 0.000 0.230 157 L C 0.263 176.953 176.870 -0.299 0.000 1.140 157 L CA 0.105 54.638 54.840 -0.511 0.000 0.896 157 L CB -0.319 41.215 42.059 -0.874 0.000 1.065 157 L HN 0.178 nan 8.230 nan 0.000 0.447 158 F N -0.271 119.759 119.950 0.133 0.000 2.683 158 F HA 0.232 4.759 4.527 -0.000 0.000 0.306 158 F C 0.568 176.460 175.800 0.153 0.000 1.102 158 F CA -0.722 57.356 58.000 0.131 0.000 1.244 158 F CB 0.269 39.290 39.000 0.036 0.000 1.029 158 F HN 0.056 nan 8.300 nan 0.000 0.545 159 E N -1.254 119.158 120.200 0.354 0.000 2.317 159 E HA 0.434 4.784 4.350 -0.000 0.000 0.270 159 E C -0.601 176.180 176.600 0.302 0.000 0.885 159 E CA -1.066 55.495 56.400 0.269 0.000 0.760 159 E CB 1.265 31.099 29.700 0.223 0.000 1.227 159 E HN -0.193 nan 8.360 nan 0.000 0.434 160 T N 2.120 116.788 114.554 0.190 0.000 2.946 160 T HA 0.220 4.570 4.350 -0.000 0.000 0.311 160 T C -0.006 174.799 174.700 0.174 0.000 1.063 160 T CA 0.219 62.414 62.100 0.159 0.000 1.139 160 T CB 0.042 68.958 68.868 0.079 0.000 0.994 160 T HN 0.270 nan 8.240 nan 0.000 0.547 161 L N 1.231 122.546 121.223 0.153 0.000 2.301 161 L HA 0.703 5.043 4.340 -0.000 0.000 0.249 161 L C -0.491 176.242 176.870 -0.227 0.000 1.069 161 L CA -1.075 53.794 54.840 0.048 0.000 0.865 161 L CB 2.329 44.498 42.059 0.183 0.000 1.467 161 L HN 0.576 nan 8.230 nan 0.000 0.419 162 S N 0.677 116.192 115.700 -0.309 0.000 2.649 162 S HA 0.759 5.228 4.470 -0.000 0.000 0.274 162 S C -1.238 173.115 174.600 -0.411 0.000 1.176 162 S CA -0.642 57.231 58.200 -0.544 0.000 0.988 162 S CB 1.303 64.331 63.200 -0.285 0.000 1.071 162 S HN 0.443 nan 8.310 nan 0.000 0.478 163 F N 0.139 119.974 119.950 -0.191 0.000 2.643 163 F HA 0.858 5.385 4.527 -0.000 0.000 0.314 163 F C -3.028 172.690 175.800 -0.137 0.000 1.096 163 F CA -2.659 55.244 58.000 -0.162 0.000 0.953 163 F CB 0.298 39.175 39.000 -0.204 0.000 1.345 163 F HN 0.248 nan 8.300 nan 0.000 0.468 164 P HA 0.078 nan 4.420 nan 0.000 0.274 164 P C 0.648 178.034 177.300 0.144 0.000 1.237 164 P CA -0.308 62.843 63.100 0.086 0.000 0.793 164 P CB 1.681 33.416 31.700 0.059 0.000 0.977 165 L N 2.835 124.121 121.223 0.106 0.000 2.081 165 L HA -0.188 4.152 4.340 -0.000 0.000 0.212 165 L C 2.210 179.140 176.870 0.100 0.000 1.080 165 L CA 2.081 57.001 54.840 0.132 0.000 0.754 165 L CB -1.600 40.536 42.059 0.129 0.000 0.893 165 L HN 0.306 nan 8.230 nan 0.000 0.433 166 S N -0.948 114.793 115.700 0.067 0.000 2.440 166 S HA -0.143 4.327 4.470 -0.000 0.000 0.238 166 S C 1.774 176.388 174.600 0.024 0.000 1.010 166 S CA 1.339 59.563 58.200 0.040 0.000 0.972 166 S CB -0.397 62.819 63.200 0.028 0.000 0.774 166 S HN 0.624 nan 8.310 nan 0.000 0.501 167 S N 0.938 116.651 115.700 0.022 0.000 2.548 167 S HA 0.222 4.692 4.470 -0.000 0.000 0.215 167 S C 1.461 175.991 174.600 -0.115 0.000 0.976 167 S CA -0.215 57.952 58.200 -0.055 0.000 0.908 167 S CB -0.099 63.049 63.200 -0.087 0.000 0.781 167 S HN 0.235 nan 8.310 nan 0.000 0.519 168 L N 3.731 124.940 121.223 -0.025 0.000 1.956 168 L HA -0.152 4.188 4.340 -0.000 0.000 0.216 168 L C 2.110 179.024 176.870 0.072 0.000 1.073 168 L CA 1.852 56.701 54.840 0.016 0.000 0.762 168 L CB -1.140 41.001 42.059 0.136 0.000 0.889 168 L HN 0.391 nan 8.230 nan 0.000 0.433 169 N N -1.099 117.641 118.700 0.067 0.000 2.132 169 N HA -0.279 4.461 4.740 -0.000 0.000 0.191 169 N C 1.660 177.240 175.510 0.116 0.000 1.015 169 N CA 1.646 54.750 53.050 0.089 0.000 0.864 169 N CB -0.005 38.507 38.487 0.042 0.000 1.006 169 N HN 0.643 nan 8.380 nan 0.000 0.430 170 Q N -0.493 119.335 119.800 0.047 0.000 2.084 170 Q HA -0.169 4.170 4.340 -0.000 0.000 0.202 170 Q C 1.845 177.845 176.000 -0.000 0.000 0.978 170 Q CA 1.119 56.929 55.803 0.012 0.000 0.844 170 Q CB -0.403 28.319 28.738 -0.027 0.000 0.898 170 Q HN 0.369 nan 8.270 nan 0.000 0.426 171 F N 1.319 121.137 119.950 -0.220 0.000 2.026 171 F HA -0.321 4.206 4.527 -0.000 0.000 0.296 171 F C 2.398 178.111 175.800 -0.146 0.000 1.133 171 F CA 1.722 59.547 58.000 -0.292 0.000 1.188 171 F CB -0.909 37.785 39.000 -0.511 0.000 0.968 171 F HN 0.079 nan 8.300 nan 0.000 0.476 172 Y N 1.556 121.840 120.300 -0.027 0.000 2.096 172 Y HA -0.408 4.141 4.550 -0.000 0.000 0.278 172 Y C 2.348 178.174 175.900 -0.123 0.000 1.192 172 Y CA 2.439 60.508 58.100 -0.052 0.000 1.143 172 Y CB -0.975 37.507 38.460 0.037 0.000 0.963 172 Y HN 0.139 nan 8.280 nan 0.000 0.505 173 N N 0.479 119.119 118.700 -0.100 0.000 2.120 173 N HA -0.183 4.557 4.740 -0.000 0.000 0.188 173 N C 1.816 177.157 175.510 -0.283 0.000 1.024 173 N CA 1.641 54.581 53.050 -0.183 0.000 0.852 173 N CB -0.516 37.965 38.487 -0.012 0.000 1.003 173 N HN 0.291 nan 8.380 nan 0.000 0.424 174 K N 1.651 121.877 120.400 -0.291 0.000 2.103 174 K HA 0.020 4.340 4.320 -0.000 0.000 0.207 174 K C 1.846 178.209 176.600 -0.394 0.000 1.048 174 K CA 0.952 57.052 56.287 -0.312 0.000 0.930 174 K CB -0.482 31.821 32.500 -0.329 0.000 0.716 174 K HN 0.218 nan 8.250 nan 0.000 0.444 175 I N 0.170 120.425 120.570 -0.524 0.000 2.353 175 I HA -0.158 4.012 4.170 -0.000 0.000 0.248 175 I C 2.311 178.211 176.117 -0.363 0.000 1.119 175 I CA 1.037 62.050 61.300 -0.478 0.000 1.417 175 I CB -0.440 37.261 38.000 -0.499 0.000 1.078 175 I HN 0.180 nan 8.210 nan 0.000 0.421 176 A N 0.936 123.489 122.820 -0.445 0.000 1.873 176 A HA -0.169 4.151 4.320 -0.000 0.000 0.215 176 A C 2.272 179.725 177.584 -0.218 0.000 1.186 176 A CA 1.412 53.235 52.037 -0.356 0.000 0.616 176 A CB -0.347 18.358 19.000 -0.491 0.000 0.823 176 A HN 0.151 nan 8.150 nan 0.000 0.442 177 K N 0.630 120.905 120.400 -0.209 0.000 2.152 177 K HA -0.058 4.262 4.320 -0.000 0.000 0.206 177 K C 2.058 178.582 176.600 -0.125 0.000 1.048 177 K CA 1.583 57.787 56.287 -0.139 0.000 0.933 177 K CB -0.578 31.847 32.500 -0.125 0.000 0.721 177 K HN 0.498 nan 8.250 nan 0.000 0.447 178 S N 0.241 115.845 115.700 -0.160 0.000 2.478 178 S HA 0.011 4.481 4.470 -0.000 0.000 0.222 178 S C 0.861 175.398 174.600 -0.107 0.000 1.008 178 S CA -0.127 57.989 58.200 -0.139 0.000 0.928 178 S CB 0.112 63.197 63.200 -0.191 0.000 0.781 178 S HN 0.047 nan 8.310 nan 0.000 0.518 179 L N 0.000 121.156 121.223 -0.112 0.000 2.949 179 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 179 L CA 0.000 54.797 54.840 -0.071 0.000 0.813 179 L CB 0.000 42.017 42.059 -0.070 0.000 0.961 179 L HN 0.000 nan 8.230 nan 0.000 0.502