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_D DATA FIRST_RESID 3 DATA SEQUENCE PLTVYKNSVK QQIDSADLLV ANLVNENFVL SEKLDTKATE IKQLQKQIDS DATA SEQUENCE LNAQVKELKT QTSQQAENSE VIKDLYEYLC NVRVHKSYED DSGLWFDISQ DATA SEQUENCE GXXXXXXXXX XXXMDYKLGF 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 0.000 177.331 177.300 0.051 0.000 1.155 3 P CA 0.000 63.121 63.100 0.036 0.000 0.800 3 P CB 0.000 31.717 31.700 0.028 0.000 0.726 4 L N 1.354 122.587 121.223 0.016 0.000 2.263 4 L HA -0.136 4.205 4.340 0.002 0.000 0.216 4 L C 2.234 179.113 176.870 0.016 0.000 1.111 4 L CA 2.658 57.483 54.840 -0.024 0.000 0.773 4 L CB -0.862 41.140 42.059 -0.095 0.000 0.906 4 L HN 0.549 nan 8.230 nan 0.000 0.439 5 T N -3.902 110.669 114.554 0.027 0.000 2.622 5 T HA -0.233 4.118 4.350 0.002 0.000 0.266 5 T C 1.908 176.648 174.700 0.068 0.000 1.047 5 T CA 1.987 64.108 62.100 0.036 0.000 1.159 5 T CB -1.015 67.868 68.868 0.024 0.000 0.863 5 T HN 0.148 nan 8.240 nan 0.000 0.422 6 V N 0.302 120.261 119.914 0.076 0.000 2.427 6 V HA -0.021 4.100 4.120 0.002 0.000 0.248 6 V C 2.196 178.365 176.094 0.125 0.000 1.051 6 V CA 1.998 64.345 62.300 0.078 0.000 1.048 6 V CB -0.942 30.914 31.823 0.056 0.000 0.666 6 V HN 0.736 nan 8.190 nan 0.000 0.456 7 Y N 1.623 121.923 120.300 0.001 0.000 2.081 7 Y HA -0.332 4.219 4.550 0.002 0.000 0.280 7 Y C 2.592 178.493 175.900 0.001 0.000 1.163 7 Y CA 3.189 61.290 58.100 0.001 0.000 1.135 7 Y CB -0.496 37.964 38.460 0.001 0.000 0.970 7 Y HN 0.289 nan 8.280 nan 0.000 0.498 8 K N 0.615 121.267 120.400 0.420 0.000 2.063 8 K HA -0.274 4.047 4.320 0.002 0.000 0.208 8 K C 1.635 178.326 176.600 0.152 0.000 1.048 8 K CA 2.146 58.590 56.287 0.262 0.000 0.928 8 K CB -1.582 30.978 32.500 0.101 0.000 0.713 8 K HN 0.747 nan 8.250 nan 0.000 0.442 9 N N 0.165 118.927 118.700 0.104 0.000 2.223 9 N HA -0.163 4.578 4.740 0.002 0.000 0.185 9 N C 2.194 177.725 175.510 0.034 0.000 1.016 9 N CA 1.500 54.584 53.050 0.056 0.000 0.863 9 N CB -0.010 38.502 38.487 0.041 0.000 0.983 9 N HN 0.629 nan 8.380 nan 0.000 0.429 10 S N 0.339 116.051 115.700 0.020 0.000 2.344 10 S HA -0.108 4.363 4.470 0.002 0.000 0.217 10 S C 2.053 176.632 174.600 -0.035 0.000 1.033 10 S CA 1.135 59.315 58.200 -0.032 0.000 1.017 10 S CB -0.814 62.324 63.200 -0.103 0.000 0.941 10 S HN 0.058 nan 8.310 nan 0.000 0.430 11 V N 2.611 122.500 119.914 -0.041 0.000 2.313 11 V HA -0.243 3.878 4.120 0.002 0.000 0.253 11 V C 2.886 178.991 176.094 0.018 0.000 1.070 11 V CA 2.443 64.736 62.300 -0.011 0.000 1.057 11 V CB -0.809 31.062 31.823 0.079 0.000 0.653 11 V HN 0.561 nan 8.190 nan 0.000 0.450 12 K N -0.694 119.727 120.400 0.035 0.000 2.057 12 K HA -0.221 4.100 4.320 0.002 0.000 0.206 12 K C 2.236 178.844 176.600 0.014 0.000 1.050 12 K CA 1.805 58.108 56.287 0.028 0.000 0.935 12 K CB -0.060 32.460 32.500 0.033 0.000 0.715 12 K HN 0.575 nan 8.250 nan 0.000 0.439 13 Q N -0.072 119.732 119.800 0.007 0.000 2.172 13 Q HA -0.128 4.213 4.340 0.002 0.000 0.200 13 Q C 2.056 178.054 176.000 -0.004 0.000 0.964 13 Q CA 1.110 56.913 55.803 0.001 0.000 0.855 13 Q CB 0.050 28.787 28.738 -0.003 0.000 0.918 13 Q HN 0.319 nan 8.270 nan 0.000 0.444 14 Q N 0.527 120.320 119.800 -0.011 0.000 2.123 14 Q HA -0.108 4.233 4.340 0.002 0.000 0.199 14 Q C 1.911 177.907 176.000 -0.006 0.000 0.966 14 Q CA 0.931 56.725 55.803 -0.015 0.000 0.845 14 Q CB 0.124 28.844 28.738 -0.030 0.000 0.907 14 Q HN 0.442 nan 8.270 nan 0.000 0.439 15 I N 1.008 121.579 120.570 0.001 0.000 2.546 15 I HA -0.223 3.948 4.170 0.002 0.000 0.255 15 I C 1.132 177.254 176.117 0.007 0.000 1.163 15 I CA 0.809 62.113 61.300 0.007 0.000 1.457 15 I CB -0.131 37.877 38.000 0.013 0.000 1.092 15 I HN 0.163 nan 8.210 nan 0.000 0.434 16 D N -0.280 120.124 120.400 0.007 0.000 2.216 16 D HA -0.092 4.549 4.640 0.002 0.000 0.208 16 D C 2.230 178.533 176.300 0.006 0.000 0.960 16 D CA 0.889 54.893 54.000 0.007 0.000 0.861 16 D CB -0.150 40.655 40.800 0.008 0.000 0.985 16 D HN 0.053 nan 8.370 nan 0.000 0.493 17 S N 0.396 116.098 115.700 0.003 0.000 2.355 17 S HA -0.111 4.360 4.470 0.002 0.000 0.222 17 S C 2.095 176.697 174.600 0.002 0.000 1.031 17 S CA 1.420 59.621 58.200 0.002 0.000 0.993 17 S CB -0.264 62.935 63.200 -0.002 0.000 0.859 17 S HN 0.216 nan 8.310 nan 0.000 0.453 18 A N 1.595 124.415 122.820 0.001 0.000 1.903 18 A HA -0.195 4.126 4.320 0.002 0.000 0.219 18 A C 1.933 179.521 177.584 0.006 0.000 1.191 18 A CA 2.263 54.301 52.037 0.002 0.000 0.638 18 A CB -1.124 17.877 19.000 0.001 0.000 0.823 18 A HN 0.580 nan 8.150 nan 0.000 0.451 19 D N -0.673 119.732 120.400 0.008 0.000 2.103 19 D HA -0.096 4.545 4.640 0.002 0.000 0.199 19 D C 1.951 178.259 176.300 0.014 0.000 0.978 19 D CA 1.342 55.349 54.000 0.012 0.000 0.829 19 D CB -0.614 40.194 40.800 0.013 0.000 0.981 19 D HN 0.359 nan 8.370 nan 0.000 0.464 20 L N 0.959 122.189 121.223 0.012 0.000 1.997 20 L HA -0.211 4.130 4.340 0.002 0.000 0.216 20 L C 2.165 179.044 176.870 0.014 0.000 1.074 20 L CA 1.659 56.507 54.840 0.012 0.000 0.763 20 L CB -0.868 41.196 42.059 0.009 0.000 0.890 20 L HN 0.097 nan 8.230 nan 0.000 0.434 21 L N -0.978 120.251 121.223 0.011 0.000 1.994 21 L HA -0.135 4.206 4.340 0.002 0.000 0.208 21 L C 2.333 179.212 176.870 0.014 0.000 1.071 21 L CA 2.153 56.999 54.840 0.010 0.000 0.745 21 L CB -0.946 41.117 42.059 0.006 0.000 0.892 21 L HN 0.134 nan 8.230 nan 0.000 0.431 22 V N 0.577 120.500 119.914 0.014 0.000 2.332 22 V HA -0.303 3.818 4.120 0.002 0.000 0.248 22 V C 2.899 179.012 176.094 0.031 0.000 1.055 22 V CA 1.718 64.029 62.300 0.018 0.000 1.038 22 V CB -1.467 30.366 31.823 0.017 0.000 0.651 22 V HN 0.670 nan 8.190 nan 0.000 0.450 23 A N 0.019 122.860 122.820 0.034 0.000 1.972 23 A HA -0.257 4.064 4.320 0.002 0.000 0.219 23 A C 2.039 179.654 177.584 0.052 0.000 1.169 23 A CA 2.184 54.249 52.037 0.047 0.000 0.635 23 A CB -0.715 18.306 19.000 0.035 0.000 0.810 23 A HN 0.578 nan 8.150 nan 0.000 0.446 24 N N -0.335 118.388 118.700 0.037 0.000 2.354 24 N HA 0.024 4.765 4.740 0.002 0.000 0.179 24 N C 1.513 177.046 175.510 0.039 0.000 1.021 24 N CA 0.776 53.847 53.050 0.036 0.000 0.887 24 N CB -0.242 38.259 38.487 0.023 0.000 0.974 24 N HN 0.501 nan 8.380 nan 0.000 0.437 25 L N -0.559 120.683 121.223 0.031 0.000 1.973 25 L HA -0.116 4.225 4.340 0.002 0.000 0.208 25 L C 2.082 178.966 176.870 0.024 0.000 1.073 25 L CA 0.947 55.797 54.840 0.017 0.000 0.746 25 L CB -0.866 41.194 42.059 0.001 0.000 0.891 25 L HN -0.014 nan 8.230 nan 0.000 0.433 26 V N 0.547 120.486 119.914 0.040 0.000 2.250 26 V HA -0.363 3.758 4.120 0.002 0.000 0.250 26 V C 2.381 178.613 176.094 0.231 0.000 1.060 26 V CA 2.336 64.675 62.300 0.064 0.000 1.030 26 V CB -0.930 30.981 31.823 0.147 0.000 0.643 26 V HN 0.543 nan 8.190 nan 0.000 0.445 27 N N 0.306 119.153 118.700 0.244 0.000 2.094 27 N HA -0.217 4.524 4.740 0.002 0.000 0.191 27 N C 1.858 177.486 175.510 0.197 0.000 1.023 27 N CA 2.144 55.347 53.050 0.255 0.000 0.857 27 N CB -0.228 38.332 38.487 0.120 0.000 1.013 27 N HN 0.656 nan 8.380 nan 0.000 0.426 28 E N -0.495 119.767 120.200 0.103 0.000 2.150 28 E HA -0.138 4.213 4.350 0.002 0.000 0.193 28 E C 1.514 178.135 176.600 0.035 0.000 0.985 28 E CA 0.729 57.165 56.400 0.060 0.000 0.814 28 E CB -0.161 29.557 29.700 0.029 0.000 0.752 28 E HN 0.393 nan 8.360 nan 0.000 0.466 29 N N 0.508 119.198 118.700 -0.017 0.000 2.244 29 N HA -0.143 4.597 4.740 0.002 0.000 0.183 29 N C 1.322 176.745 175.510 -0.145 0.000 1.016 29 N CA 1.076 54.054 53.050 -0.119 0.000 0.866 29 N CB -0.120 38.231 38.487 -0.226 0.000 0.980 29 N HN 0.021 nan 8.380 nan 0.000 0.430 30 F N 0.509 120.459 119.950 0.000 0.000 2.039 30 F HA -0.085 4.443 4.527 0.002 0.000 0.294 30 F C 2.515 178.315 175.800 0.000 0.000 1.130 30 F CA 1.144 59.145 58.000 0.000 0.000 1.189 30 F CB -0.935 38.065 39.000 0.000 0.000 0.983 30 F HN -0.142 nan 8.300 nan 0.000 0.471 31 V N 0.722 120.755 119.914 0.199 0.000 2.317 31 V HA -0.338 3.783 4.120 0.002 0.000 0.251 31 V C 2.355 178.488 176.094 0.064 0.000 1.065 31 V CA 1.857 64.220 62.300 0.105 0.000 1.049 31 V CB -1.057 30.811 31.823 0.075 0.000 0.651 31 V HN 0.350 nan 8.190 nan 0.000 0.450 32 L N -0.021 121.228 121.223 0.044 0.000 2.056 32 L HA -0.151 4.190 4.340 0.002 0.000 0.207 32 L C 2.735 179.616 176.870 0.018 0.000 1.078 32 L CA 1.866 56.718 54.840 0.019 0.000 0.749 32 L CB -0.747 41.312 42.059 -0.000 0.000 0.901 32 L HN 0.388 nan 8.230 nan 0.000 0.433 33 S N -0.092 115.619 115.700 0.019 0.000 2.382 33 S HA -0.219 4.252 4.470 0.002 0.000 0.228 33 S C 1.908 176.530 174.600 0.037 0.000 1.027 33 S CA 1.675 59.886 58.200 0.018 0.000 0.991 33 S CB -0.144 63.060 63.200 0.007 0.000 0.823 33 S HN 0.650 nan 8.310 nan 0.000 0.469 34 E N 0.490 120.723 120.200 0.056 0.000 2.046 34 E HA -0.106 4.245 4.350 0.002 0.000 0.190 34 E C 2.011 178.630 176.600 0.031 0.000 0.982 34 E CA 0.845 57.274 56.400 0.048 0.000 0.800 34 E CB -0.420 29.314 29.700 0.056 0.000 0.756 34 E HN 0.393 nan 8.360 nan 0.000 0.449 35 K N 0.375 120.792 120.400 0.029 0.000 2.281 35 K HA -0.083 4.238 4.320 0.002 0.000 0.203 35 K C 2.178 178.788 176.600 0.015 0.000 1.046 35 K CA 1.127 57.426 56.287 0.020 0.000 0.938 35 K CB -0.084 32.428 32.500 0.019 0.000 0.737 35 K HN 0.235 nan 8.250 nan 0.000 0.458 36 L N 0.253 121.485 121.223 0.015 0.000 2.202 36 L HA -0.063 4.278 4.340 0.002 0.000 0.205 36 L C 1.977 178.853 176.870 0.010 0.000 1.083 36 L CA 1.133 55.979 54.840 0.010 0.000 0.790 36 L CB -0.022 42.040 42.059 0.006 0.000 0.942 36 L HN 0.004 nan 8.230 nan 0.000 0.452 37 D N -0.895 119.513 120.400 0.014 0.000 2.149 37 D HA -0.222 4.419 4.640 0.002 0.000 0.201 37 D C 2.057 178.364 176.300 0.012 0.000 0.972 37 D CA 1.602 55.610 54.000 0.013 0.000 0.835 37 D CB 0.096 40.907 40.800 0.018 0.000 0.966 37 D HN 0.290 nan 8.370 nan 0.000 0.476 38 T N -0.761 113.801 114.554 0.013 0.000 2.929 38 T HA -0.092 4.259 4.350 0.002 0.000 0.271 38 T C 1.639 176.344 174.700 0.009 0.000 1.085 38 T CA 1.013 63.120 62.100 0.011 0.000 1.125 38 T CB -0.065 68.810 68.868 0.012 0.000 0.874 38 T HN -0.004 nan 8.240 nan 0.000 0.494 39 K N 1.034 121.439 120.400 0.008 0.000 2.076 39 K HA 0.265 4.586 4.320 0.002 0.000 0.204 39 K C 2.539 179.142 176.600 0.006 0.000 1.051 39 K CA 1.072 57.363 56.287 0.007 0.000 0.949 39 K CB -0.913 31.590 32.500 0.006 0.000 0.726 39 K HN 0.407 nan 8.250 nan 0.000 0.443 40 A N 1.642 124.466 122.820 0.006 0.000 2.076 40 A HA -0.164 4.157 4.320 0.002 0.000 0.220 40 A C 2.283 179.870 177.584 0.005 0.000 1.160 40 A CA 2.355 54.395 52.037 0.005 0.000 0.653 40 A CB -0.847 18.156 19.000 0.005 0.000 0.801 40 A HN 0.528 nan 8.150 nan 0.000 0.455 41 T N -3.138 111.419 114.554 0.006 0.000 2.976 41 T HA 0.010 4.361 4.350 0.002 0.000 0.257 41 T C 1.589 176.292 174.700 0.005 0.000 1.051 41 T CA 1.101 63.205 62.100 0.006 0.000 1.141 41 T CB -0.292 68.579 68.868 0.006 0.000 0.881 41 T HN 0.542 nan 8.240 nan 0.000 0.461 42 E N 0.484 120.686 120.200 0.005 0.000 2.204 42 E HA 0.017 4.368 4.350 0.002 0.000 0.195 42 E C 1.993 178.596 176.600 0.004 0.000 0.990 42 E CA 0.860 57.263 56.400 0.004 0.000 0.821 42 E CB -0.194 29.509 29.700 0.005 0.000 0.750 42 E HN 0.576 nan 8.360 nan 0.000 0.477 43 I N 0.707 121.279 120.570 0.004 0.000 2.233 43 I HA -0.227 3.944 4.170 0.002 0.000 0.243 43 I C 2.252 178.371 176.117 0.003 0.000 1.093 43 I CA 1.018 62.320 61.300 0.003 0.000 1.380 43 I CB 0.146 38.148 38.000 0.003 0.000 1.067 43 I HN -0.080 nan 8.210 nan 0.000 0.413 44 K N 1.033 121.435 120.400 0.003 0.000 2.063 44 K HA -0.223 4.098 4.320 0.002 0.000 0.208 44 K C 2.050 178.652 176.600 0.003 0.000 1.048 44 K CA 1.821 58.110 56.287 0.003 0.000 0.928 44 K CB -0.324 32.178 32.500 0.003 0.000 0.713 44 K HN 0.471 nan 8.250 nan 0.000 0.442 45 Q N -0.350 119.452 119.800 0.003 0.000 2.079 45 Q HA -0.041 4.300 4.340 0.002 0.000 0.200 45 Q C 2.161 178.163 176.000 0.003 0.000 0.974 45 Q CA 1.390 57.195 55.803 0.003 0.000 0.840 45 Q CB -0.114 28.627 28.738 0.003 0.000 0.898 45 Q HN 0.235 nan 8.270 nan 0.000 0.430 46 L N 0.387 121.612 121.223 0.003 0.000 2.046 46 L HA -0.232 4.109 4.340 0.002 0.000 0.208 46 L C 2.598 179.469 176.870 0.003 0.000 1.077 46 L CA 1.135 55.977 54.840 0.003 0.000 0.747 46 L CB -0.409 41.652 42.059 0.003 0.000 0.896 46 L HN 0.282 nan 8.230 nan 0.000 0.432 47 Q N 0.819 120.620 119.800 0.003 0.000 2.096 47 Q HA -0.216 4.125 4.340 0.002 0.000 0.204 47 Q C 2.073 178.074 176.000 0.003 0.000 0.982 47 Q CA 1.798 57.602 55.803 0.003 0.000 0.850 47 Q CB -0.005 28.735 28.738 0.002 0.000 0.901 47 Q HN 0.334 nan 8.270 nan 0.000 0.422 48 K N -0.374 120.027 120.400 0.003 0.000 2.025 48 K HA -0.170 4.151 4.320 0.002 0.000 0.207 48 K C 2.304 178.906 176.600 0.003 0.000 1.049 48 K CA 1.619 57.907 56.287 0.003 0.000 0.933 48 K CB -0.151 32.351 32.500 0.003 0.000 0.714 48 K HN 0.332 nan 8.250 nan 0.000 0.438 49 Q N 0.772 120.574 119.800 0.003 0.000 2.061 49 Q HA -0.168 4.173 4.340 0.002 0.000 0.204 49 Q C 2.188 178.189 176.000 0.003 0.000 0.984 49 Q CA 1.551 57.356 55.803 0.003 0.000 0.846 49 Q CB -0.313 28.426 28.738 0.003 0.000 0.902 49 Q HN 0.331 nan 8.270 nan 0.000 0.421 50 I N 1.129 121.701 120.570 0.003 0.000 2.163 50 I HA -0.301 3.870 4.170 0.002 0.000 0.243 50 I C 1.586 177.704 176.117 0.003 0.000 1.085 50 I CA 1.183 62.484 61.300 0.003 0.000 1.347 50 I CB -0.396 37.605 38.000 0.003 0.000 1.044 50 I HN 0.178 nan 8.210 nan 0.000 0.408 51 D N 0.697 121.099 120.400 0.003 0.000 2.123 51 D HA -0.147 4.494 4.640 0.002 0.000 0.196 51 D C 2.388 178.690 176.300 0.003 0.000 0.992 51 D CA 1.482 55.484 54.000 0.003 0.000 0.833 51 D CB -0.349 40.453 40.800 0.002 0.000 0.954 51 D HN 0.214 nan 8.370 nan 0.000 0.455 52 S N 0.438 116.140 115.700 0.003 0.000 2.356 52 S HA -0.087 4.384 4.470 0.002 0.000 0.223 52 S C 2.235 176.836 174.600 0.003 0.000 1.032 52 S CA 0.614 58.816 58.200 0.002 0.000 1.005 52 S CB -0.339 62.862 63.200 0.002 0.000 0.867 52 S HN 0.250 nan 8.310 nan 0.000 0.449 53 L N 1.635 122.859 121.223 0.003 0.000 2.083 53 L HA -0.146 4.195 4.340 0.002 0.000 0.209 53 L C 2.308 179.179 176.870 0.003 0.000 1.083 53 L CA 0.907 55.749 54.840 0.003 0.000 0.752 53 L CB -0.802 41.259 42.059 0.003 0.000 0.899 53 L HN 0.239 nan 8.230 nan 0.000 0.433 54 N N 0.600 119.302 118.700 0.003 0.000 2.069 54 N HA -0.167 4.574 4.740 0.002 0.000 0.191 54 N C 1.932 177.444 175.510 0.003 0.000 1.031 54 N CA 1.644 54.696 53.050 0.003 0.000 0.852 54 N CB -0.374 38.115 38.487 0.003 0.000 1.018 54 N HN 0.315 nan 8.380 nan 0.000 0.423 55 A N 0.778 123.599 122.820 0.003 0.000 1.986 55 A HA -0.246 4.074 4.320 0.002 0.000 0.220 55 A C 2.189 179.775 177.584 0.003 0.000 1.171 55 A CA 1.667 53.706 52.037 0.003 0.000 0.640 55 A CB -0.615 18.386 19.000 0.003 0.000 0.811 55 A HN 0.426 nan 8.150 nan 0.000 0.451 56 Q N -0.656 119.145 119.800 0.003 0.000 1.994 56 Q HA -0.096 4.245 4.340 0.002 0.000 0.198 56 Q C 2.122 178.124 176.000 0.004 0.000 0.976 56 Q CA 1.787 57.592 55.803 0.003 0.000 0.828 56 Q CB -0.196 28.544 28.738 0.003 0.000 0.894 56 Q HN 0.445 nan 8.270 nan 0.000 0.432 57 V N 1.466 121.382 119.914 0.004 0.000 2.252 57 V HA -0.329 3.792 4.120 0.002 0.000 0.249 57 V C 2.175 178.272 176.094 0.004 0.000 1.056 57 V CA 2.171 64.473 62.300 0.004 0.000 1.022 57 V CB -0.595 31.230 31.823 0.004 0.000 0.641 57 V HN 0.343 nan 8.190 nan 0.000 0.445 58 K N -0.092 120.310 120.400 0.004 0.000 2.032 58 K HA -0.261 4.060 4.320 0.002 0.000 0.209 58 K C 2.294 178.897 176.600 0.004 0.000 1.048 58 K CA 1.923 58.213 56.287 0.004 0.000 0.927 58 K CB -0.304 32.199 32.500 0.004 0.000 0.712 58 K HN 0.649 nan 8.250 nan 0.000 0.441 59 E N 1.375 121.577 120.200 0.004 0.000 2.110 59 E HA -0.196 4.155 4.350 0.002 0.000 0.193 59 E C 2.010 178.613 176.600 0.004 0.000 0.988 59 E CA 0.840 57.242 56.400 0.004 0.000 0.804 59 E CB -0.037 29.665 29.700 0.003 0.000 0.745 59 E HN 0.274 nan 8.360 nan 0.000 0.458 60 L N 0.415 121.641 121.223 0.004 0.000 2.141 60 L HA -0.139 4.202 4.340 0.002 0.000 0.209 60 L C 2.590 179.463 176.870 0.005 0.000 1.094 60 L CA 1.133 55.976 54.840 0.004 0.000 0.763 60 L CB -0.164 41.898 42.059 0.004 0.000 0.908 60 L HN 0.113 nan 8.230 nan 0.000 0.437 61 K N -0.740 119.663 120.400 0.005 0.000 2.116 61 K HA -0.099 4.222 4.320 0.002 0.000 0.203 61 K C 2.119 178.723 176.600 0.006 0.000 1.052 61 K CA 1.727 58.017 56.287 0.006 0.000 0.952 61 K CB -0.071 32.432 32.500 0.006 0.000 0.729 61 K HN 0.441 nan 8.250 nan 0.000 0.446 62 T N -0.647 113.911 114.554 0.006 0.000 2.770 62 T HA -0.127 4.224 4.350 0.002 0.000 0.263 62 T C 1.953 176.657 174.700 0.006 0.000 1.039 62 T CA 0.775 62.878 62.100 0.006 0.000 1.142 62 T CB -0.240 68.632 68.868 0.005 0.000 0.868 62 T HN 0.162 nan 8.240 nan 0.000 0.435 63 Q N 0.376 120.179 119.800 0.005 0.000 2.124 63 Q HA -0.085 4.256 4.340 0.002 0.000 0.202 63 Q C 2.585 178.589 176.000 0.005 0.000 0.977 63 Q CA 1.756 57.562 55.803 0.005 0.000 0.850 63 Q CB -0.469 28.271 28.738 0.004 0.000 0.901 63 Q HN 0.541 nan 8.270 nan 0.000 0.429 64 T N -0.473 114.085 114.554 0.006 0.000 2.857 64 T HA -0.061 4.290 4.350 0.002 0.000 0.266 64 T C 1.934 176.638 174.700 0.008 0.000 1.048 64 T CA 1.259 63.362 62.100 0.006 0.000 1.139 64 T CB -0.003 68.869 68.868 0.007 0.000 0.874 64 T HN 0.155 nan 8.240 nan 0.000 0.455 65 S N 0.859 116.564 115.700 0.008 0.000 2.453 65 S HA 0.016 4.487 4.470 0.002 0.000 0.231 65 S C 2.054 176.660 174.600 0.009 0.000 1.005 65 S CA 0.610 58.815 58.200 0.009 0.000 0.949 65 S CB -0.156 63.050 63.200 0.009 0.000 0.774 65 S HN 0.574 nan 8.310 nan 0.000 0.510 66 Q N 0.855 120.660 119.800 0.008 0.000 2.083 66 Q HA -0.102 4.239 4.340 0.002 0.000 0.198 66 Q C 2.279 178.284 176.000 0.009 0.000 0.969 66 Q CA 1.096 56.904 55.803 0.008 0.000 0.838 66 Q CB -0.139 28.603 28.738 0.007 0.000 0.900 66 Q HN 0.630 nan 8.270 nan 0.000 0.436 67 Q N 0.236 120.041 119.800 0.007 0.000 2.124 67 Q HA -0.116 4.224 4.340 0.002 0.000 0.202 67 Q C 2.097 178.102 176.000 0.008 0.000 0.977 67 Q CA 1.264 57.071 55.803 0.007 0.000 0.850 67 Q CB -0.267 28.474 28.738 0.005 0.000 0.901 67 Q HN 0.317 nan 8.270 nan 0.000 0.429 68 A N 1.709 124.535 122.820 0.009 0.000 1.908 68 A HA -0.265 4.056 4.320 0.002 0.000 0.218 68 A C 1.980 179.572 177.584 0.013 0.000 1.181 68 A CA 1.555 53.599 52.037 0.010 0.000 0.627 68 A CB -0.469 18.537 19.000 0.011 0.000 0.818 68 A HN 0.317 nan 8.150 nan 0.000 0.445 69 E N -0.171 120.037 120.200 0.014 0.000 2.070 69 E HA -0.229 4.122 4.350 0.002 0.000 0.197 69 E C 1.879 178.491 176.600 0.019 0.000 1.004 69 E CA 1.389 57.799 56.400 0.017 0.000 0.805 69 E CB -0.305 29.404 29.700 0.015 0.000 0.744 69 E HN 0.579 nan 8.360 nan 0.000 0.451 70 N N 0.567 119.277 118.700 0.017 0.000 2.043 70 N HA -0.122 4.619 4.740 0.002 0.000 0.193 70 N C 1.979 177.503 175.510 0.024 0.000 1.037 70 N CA 1.201 54.262 53.050 0.019 0.000 0.851 70 N CB -0.639 37.857 38.487 0.014 0.000 1.027 70 N HN -0.033 nan 8.380 nan 0.000 0.422 71 S N 0.945 116.656 115.700 0.018 0.000 2.387 71 S HA -0.125 4.346 4.470 0.002 0.000 0.230 71 S C 1.690 176.304 174.600 0.023 0.000 1.035 71 S CA 0.944 59.154 58.200 0.016 0.000 1.014 71 S CB -0.139 63.062 63.200 0.002 0.000 0.836 71 S HN 0.303 nan 8.310 nan 0.000 0.466 72 E N 0.885 121.099 120.200 0.025 0.000 2.051 72 E HA -0.086 4.265 4.350 0.002 0.000 0.192 72 E C 2.272 178.904 176.600 0.053 0.000 0.991 72 E CA 0.766 57.185 56.400 0.033 0.000 0.799 72 E CB -0.625 29.094 29.700 0.032 0.000 0.748 72 E HN 0.304 nan 8.360 nan 0.000 0.449 73 V N 1.727 121.672 119.914 0.051 0.000 2.252 73 V HA -0.287 3.834 4.120 0.002 0.000 0.249 73 V C 2.524 178.668 176.094 0.083 0.000 1.056 73 V CA 1.727 64.064 62.300 0.062 0.000 1.022 73 V CB -0.448 31.401 31.823 0.043 0.000 0.641 73 V HN 0.262 nan 8.190 nan 0.000 0.445 74 I N -0.741 119.878 120.570 0.082 0.000 2.163 74 I HA -0.317 3.854 4.170 0.002 0.000 0.243 74 I C 2.609 178.847 176.117 0.201 0.000 1.085 74 I CA 1.834 63.210 61.300 0.127 0.000 1.347 74 I CB -0.474 37.601 38.000 0.124 0.000 1.044 74 I HN 0.329 nan 8.210 nan 0.000 0.408 75 K N 0.588 121.064 120.400 0.127 0.000 2.009 75 K HA -0.221 4.100 4.320 0.002 0.000 0.210 75 K C 1.742 178.409 176.600 0.111 0.000 1.049 75 K CA 1.890 58.235 56.287 0.098 0.000 0.929 75 K CB -0.208 32.294 32.500 0.004 0.000 0.714 75 K HN 0.261 nan 8.250 nan 0.000 0.440 76 D N 0.948 121.412 120.400 0.107 0.000 2.158 76 D HA -0.189 4.452 4.640 0.002 0.000 0.197 76 D C 1.804 178.265 176.300 0.268 0.000 0.995 76 D CA 0.826 54.918 54.000 0.153 0.000 0.846 76 D CB -0.264 40.677 40.800 0.235 0.000 0.941 76 D HN 0.065 nan 8.370 nan 0.000 0.456 77 L N -0.098 121.260 121.223 0.225 0.000 1.970 77 L HA -0.212 4.129 4.340 0.002 0.000 0.212 77 L C 2.132 179.073 176.870 0.119 0.000 1.071 77 L CA 1.696 56.644 54.840 0.180 0.000 0.751 77 L CB -1.179 40.905 42.059 0.042 0.000 0.889 77 L HN -0.006 nan 8.230 nan 0.000 0.432 78 Y N 0.566 120.883 120.300 0.030 0.000 2.151 78 Y HA -0.314 4.237 4.550 0.001 0.000 0.284 78 Y C 2.819 178.699 175.900 -0.035 0.000 1.166 78 Y CA 2.275 60.370 58.100 -0.010 0.000 1.163 78 Y CB -0.388 38.046 38.460 -0.043 0.000 0.974 78 Y HN 0.455 nan 8.280 nan 0.000 0.511 79 E N -0.878 119.354 120.200 0.053 0.000 2.085 79 E HA -0.255 4.096 4.350 0.002 0.000 0.194 79 E C 1.589 178.069 176.600 -0.200 0.000 0.994 79 E CA 1.574 57.889 56.400 -0.142 0.000 0.801 79 E CB -0.278 29.222 29.700 -0.334 0.000 0.743 79 E HN 0.576 nan 8.360 nan 0.000 0.453 80 Y N -0.657 119.669 120.300 0.043 0.000 2.457 80 Y HA -0.038 4.513 4.550 0.001 0.000 0.292 80 Y C 1.838 177.746 175.900 0.013 0.000 1.125 80 Y CA 0.473 58.587 58.100 0.023 0.000 1.254 80 Y CB 0.115 38.580 38.460 0.008 0.000 1.012 80 Y HN 0.156 nan 8.280 nan 0.000 0.555 81 L N -2.223 119.072 121.223 0.119 0.000 2.470 81 L HA 0.155 4.496 4.340 0.002 0.000 0.219 81 L C 1.081 177.987 176.870 0.059 0.000 1.071 81 L CA 1.188 56.058 54.840 0.050 0.000 0.850 81 L CB 0.138 42.168 42.059 -0.049 0.000 1.040 81 L HN 0.113 nan 8.230 nan 0.000 0.475 82 C N -0.109 119.249 119.300 0.097 0.000 3.491 82 C HA 0.329 4.790 4.460 0.002 0.000 0.298 82 C C 1.060 176.180 174.990 0.215 0.000 1.424 82 C CA -0.469 58.654 59.018 0.176 0.000 1.772 82 C CB -1.580 26.273 27.740 0.189 0.000 2.447 82 C HN 0.622 nan 8.230 nan 0.000 0.670 83 N N 0.629 119.400 118.700 0.119 0.000 2.701 83 N HA -0.192 4.549 4.740 0.002 0.000 0.250 83 N C -0.497 175.075 175.510 0.103 0.000 1.046 83 N CA 0.649 53.745 53.050 0.076 0.000 0.733 83 N CB -0.443 38.082 38.487 0.064 0.000 0.973 83 N HN 0.477 nan 8.380 nan 0.000 0.541 84 V N 0.153 120.141 119.914 0.123 0.000 2.733 84 V HA 0.533 4.654 4.120 0.002 0.000 0.306 84 V C -0.779 175.322 176.094 0.012 0.000 1.084 84 V CA -0.827 61.542 62.300 0.115 0.000 0.905 84 V CB 2.029 34.002 31.823 0.250 0.000 1.010 84 V HN 0.235 nan 8.190 nan 0.000 0.424 85 R N 4.757 125.214 120.500 -0.073 0.000 2.599 85 R HA 0.762 5.103 4.340 0.002 0.000 0.295 85 R C -1.980 174.120 176.300 -0.333 0.000 0.963 85 R CA -0.553 55.413 56.100 -0.222 0.000 0.883 85 R CB 2.264 32.377 30.300 -0.312 0.000 1.171 85 R HN 0.566 nan 8.270 nan 0.000 0.450 86 V N 6.022 125.751 119.914 -0.308 0.000 2.334 86 V HA 0.153 4.274 4.120 0.002 0.000 0.267 86 V C 0.937 176.879 176.094 -0.254 0.000 1.040 86 V CA -0.338 61.825 62.300 -0.228 0.000 0.866 86 V CB 0.981 32.694 31.823 -0.183 0.000 1.019 86 V HN 0.866 nan 8.190 nan 0.000 0.468 87 H N 3.511 122.575 119.070 -0.011 0.000 2.284 87 H HA 0.106 4.663 4.556 0.001 0.000 0.304 87 H C 1.038 176.359 175.328 -0.011 0.000 1.069 87 H CA 1.152 57.195 56.048 -0.008 0.000 1.327 87 H CB 0.665 30.427 29.762 -0.000 0.000 1.387 87 H HN 0.478 nan 8.280 nan 0.000 0.498 88 K N 0.004 120.460 120.400 0.094 0.000 2.305 88 K HA 0.324 4.645 4.320 0.002 0.000 0.268 88 K C -1.276 175.247 176.600 -0.127 0.000 1.034 88 K CA -0.575 55.686 56.287 -0.044 0.000 0.879 88 K CB 2.385 34.817 32.500 -0.114 0.000 1.506 88 K HN 0.197 nan 8.250 nan 0.000 0.425 89 S N 0.519 116.013 115.700 -0.343 0.000 2.603 89 S HA 0.538 5.009 4.470 0.002 0.000 0.274 89 S C -1.680 172.596 174.600 -0.540 0.000 1.168 89 S CA -0.748 57.139 58.200 -0.521 0.000 0.963 89 S CB 0.426 63.567 63.200 -0.100 0.000 1.078 89 S HN 0.485 nan 8.310 nan 0.000 0.477 90 Y N 1.132 121.364 120.300 -0.114 0.000 2.630 90 Y HA 0.752 5.303 4.550 0.001 0.000 0.337 90 Y C 0.037 175.939 175.900 0.003 0.000 1.051 90 Y CA -1.178 56.913 58.100 -0.016 0.000 1.121 90 Y CB 1.334 39.812 38.460 0.030 0.000 1.299 90 Y HN 0.669 nan 8.280 nan 0.000 0.498 91 E N 1.399 121.726 120.200 0.212 0.000 2.761 91 E HA 0.106 4.457 4.350 0.002 0.000 0.266 91 E C -1.676 175.016 176.600 0.155 0.000 1.097 91 E CA -0.647 55.839 56.400 0.143 0.000 0.773 91 E CB 0.634 30.365 29.700 0.051 0.000 1.453 91 E HN 0.599 nan 8.360 nan 0.000 0.388 92 D N 3.667 124.204 120.400 0.229 0.000 2.470 92 D HA -0.002 4.639 4.640 0.002 0.000 0.226 92 D C 0.482 176.859 176.300 0.127 0.000 1.196 92 D CA -0.011 54.080 54.000 0.152 0.000 0.979 92 D CB 0.715 41.599 40.800 0.140 0.000 1.059 92 D HN 0.378 nan 8.370 nan 0.000 0.515 93 D N 1.722 122.170 120.400 0.080 0.000 4.435 93 D HA -0.280 4.361 4.640 0.002 0.000 0.235 93 D C -0.474 175.865 176.300 0.065 0.000 0.580 93 D CA 1.986 56.021 54.000 0.059 0.000 1.063 93 D CB -1.067 39.763 40.800 0.049 0.000 0.562 93 D HN 0.389 nan 8.370 nan 0.000 0.392 94 S N 0.840 116.586 115.700 0.077 0.000 2.399 94 S HA 0.539 5.010 4.470 0.002 0.000 0.301 94 S C 0.046 174.694 174.600 0.080 0.000 1.093 94 S CA 0.843 59.081 58.200 0.062 0.000 1.077 94 S CB -0.149 63.084 63.200 0.054 0.000 0.980 94 S HN 1.065 nan 8.310 nan 0.000 0.494 95 G N 3.263 112.066 108.800 0.005 0.000 2.911 95 G HA2 0.017 3.978 3.960 0.002 0.000 0.686 95 G HA3 0.017 3.978 3.960 0.002 0.000 0.686 95 G C -1.281 173.492 174.900 -0.211 0.000 1.136 95 G CA -0.566 44.448 45.100 -0.143 0.000 0.764 95 G HN 1.072 nan 8.290 nan 0.000 0.626 96 L N -1.046 119.980 121.223 -0.328 0.000 2.344 96 L HA 1.025 5.366 4.340 0.002 0.000 0.272 96 L C -0.349 176.106 176.870 -0.692 0.000 1.035 96 L CA -2.044 52.571 54.840 -0.374 0.000 0.807 96 L CB 0.723 42.601 42.059 -0.301 0.000 1.237 96 L HN 0.621 nan 8.230 nan 0.000 0.442 97 W N 1.066 122.058 121.300 -0.514 0.000 2.936 97 W HA 0.767 5.428 4.660 0.002 0.000 0.338 97 W C -1.482 174.504 176.519 -0.890 0.000 1.121 97 W CA -0.127 57.002 57.345 -0.360 0.000 1.209 97 W CB 1.900 31.408 29.460 0.080 0.000 1.420 97 W HN 0.227 nan 8.180 nan 0.000 0.516 98 F N 1.725 121.859 119.950 0.306 0.000 2.557 98 F HA 0.285 4.813 4.527 0.001 0.000 0.316 98 F C 0.164 176.048 175.800 0.140 0.000 1.141 98 F CA -1.170 56.892 58.000 0.103 0.000 0.922 98 F CB 1.250 40.303 39.000 0.089 0.000 1.194 98 F HN 0.082 nan 8.300 nan 0.000 0.443 99 D N 3.803 124.331 120.400 0.213 0.000 2.341 99 D HA 0.413 5.054 4.640 0.002 0.000 0.245 99 D C -0.254 176.150 176.300 0.174 0.000 1.106 99 D CA 0.391 54.501 54.000 0.184 0.000 0.905 99 D CB 1.547 42.436 40.800 0.149 0.000 1.202 99 D HN 0.151 nan 8.370 nan 0.000 0.426 100 I N 0.469 121.038 120.570 -0.000 0.000 2.686 100 I HA 0.180 4.351 4.170 0.002 0.000 0.295 100 I C -0.371 175.678 176.117 -0.115 0.000 1.114 100 I CA -0.709 60.510 61.300 -0.136 0.000 1.038 100 I CB 1.780 39.428 38.000 -0.587 0.000 1.238 100 I HN 0.082 nan 8.210 nan 0.000 0.420 101 S N 4.935 120.673 115.700 0.064 0.000 2.707 101 S HA 0.487 4.958 4.470 0.002 0.000 0.312 101 S C -0.500 174.148 174.600 0.080 0.000 1.116 101 S CA -0.598 57.672 58.200 0.117 0.000 1.078 101 S CB 1.892 65.288 63.200 0.327 0.000 0.997 101 S HN 0.613 nan 8.310 nan 0.000 0.477 102 Q N 1.722 121.592 119.800 0.116 0.000 2.348 102 Q HA 0.773 5.114 4.340 0.002 0.000 0.271 102 Q C -0.135 175.918 176.000 0.087 0.000 1.067 102 Q CA -0.480 55.403 55.803 0.133 0.000 0.839 102 Q CB 1.878 30.753 28.738 0.229 0.000 1.354 102 Q HN 0.949 nan 8.270 nan 0.000 0.447 117 D N 5.051 125.563 120.400 0.187 0.000 2.256 117 D HA 0.683 5.324 4.640 0.002 0.000 0.250 117 D C -0.948 175.523 176.300 0.285 0.000 1.093 117 D CA 0.752 54.834 54.000 0.137 0.000 0.882 117 D CB 0.576 41.408 40.800 0.054 0.000 1.185 117 D HN 0.614 nan 8.370 nan 0.000 0.437 118 Y N -1.353 119.057 120.300 0.182 0.000 2.853 118 Y HA 0.552 5.103 4.550 0.002 0.000 0.326 118 Y C -0.958 175.083 175.900 0.235 0.000 1.384 118 Y CA -1.368 56.851 58.100 0.198 0.000 1.077 118 Y CB 1.461 40.145 38.460 0.373 0.000 1.395 118 Y HN 0.114 nan 8.280 nan 0.000 0.451 119 K N 1.147 121.803 120.400 0.427 0.000 2.375 119 K HA 0.744 5.065 4.320 0.002 0.000 0.249 119 K C -2.100 174.830 176.600 0.549 0.000 0.942 119 K CA -0.772 55.751 56.287 0.394 0.000 0.806 119 K CB 1.960 34.636 32.500 0.292 0.000 1.227 119 K HN 0.816 nan 8.250 nan 0.000 0.430 120 L N 2.337 123.901 121.223 0.567 0.000 2.362 120 L HA 0.559 4.900 4.340 0.002 0.000 0.275 120 L C 0.064 177.109 176.870 0.290 0.000 0.998 120 L CA -1.027 54.063 54.840 0.417 0.000 0.820 120 L CB 2.116 44.435 42.059 0.433 0.000 1.270 120 L HN 0.818 nan 8.230 nan 0.000 0.415 121 G N 1.998 110.653 108.800 -0.242 0.000 2.416 121 G HA2 0.724 4.685 3.960 0.002 0.000 0.329 121 G HA3 0.724 4.685 3.960 0.002 0.000 0.329 121 G C -1.376 173.032 174.900 -0.820 0.000 1.173 121 G CA -0.304 44.130 45.100 -1.110 0.000 0.929 121 G HN 0.351 nan 8.290 nan 0.000 0.475 122 F N 1.618 121.193 119.950 -0.625 0.000 2.499 122 F HA 0.505 5.033 4.527 0.001 0.000 0.333 122 F C 0.208 175.822 175.800 -0.310 0.000 1.138 122 F CA -0.853 56.954 58.000 -0.322 0.000 0.945 122 F CB 2.366 41.283 39.000 -0.137 0.000 1.181 122 F HN 0.241 nan 8.300 nan 0.000 0.435 131 E N 0.169 120.348 120.200 -0.036 0.000 2.407 131 E HA 0.665 5.016 4.350 0.002 0.000 0.279 131 E C -1.859 174.592 176.600 -0.248 0.000 1.012 131 E CA -0.844 55.489 56.400 -0.112 0.000 0.800 131 E CB 2.271 31.908 29.700 -0.106 0.000 1.276 131 E HN 0.662 nan 8.360 nan 0.000 0.452 132 V N 3.082 122.748 119.914 -0.414 0.000 2.864 132 V HA 0.607 4.728 4.120 0.002 0.000 0.314 132 V C -0.388 175.262 176.094 -0.741 0.000 1.073 132 V CA -0.717 61.154 62.300 -0.714 0.000 0.956 132 V CB 1.866 33.189 31.823 -0.832 0.000 1.023 132 V HN 0.596 nan 8.190 nan 0.000 0.435 133 I N 2.547 122.731 120.570 -0.643 0.000 2.512 133 I HA 0.364 4.535 4.170 0.002 0.000 0.287 133 I C -1.322 174.686 176.117 -0.182 0.000 1.069 133 I CA -0.566 60.508 61.300 -0.378 0.000 1.056 133 I CB 2.000 39.925 38.000 -0.124 0.000 1.229 133 I HN 0.707 nan 8.210 nan 0.000 0.429 134 Y N 6.852 126.981 120.300 -0.284 0.000 2.392 134 Y HA 0.776 5.327 4.550 0.001 0.000 0.323 134 Y C -0.351 175.602 175.900 0.088 0.000 1.291 134 Y CA -1.079 56.988 58.100 -0.054 0.000 1.345 134 Y CB 1.680 40.077 38.460 -0.104 0.000 1.320 134 Y HN 0.553 nan 8.280 nan 0.000 0.518 135 A N 4.535 126.847 122.820 -0.846 0.000 2.480 135 A HA 0.392 4.713 4.320 0.002 0.000 0.302 135 A C -3.076 174.219 177.584 -0.482 0.000 1.151 135 A CA -1.118 50.584 52.037 -0.558 0.000 0.907 135 A CB -0.302 18.627 19.000 -0.118 0.000 1.487 135 A HN 0.508 nan 8.150 nan 0.000 0.396 136 P HA 0.169 nan 4.420 nan 0.000 0.264 136 P C -0.260 177.037 177.300 -0.005 0.000 1.179 136 P CA 0.371 63.386 63.100 -0.142 0.000 0.763 136 P CB 0.783 32.458 31.700 -0.041 0.000 0.806 137 V N 5.423 125.392 119.914 0.091 0.000 2.325 137 V HA 0.204 4.325 4.120 0.002 0.000 0.280 137 V C 0.605 176.737 176.094 0.063 0.000 1.016 137 V CA -0.057 62.280 62.300 0.062 0.000 0.818 137 V CB 0.642 32.507 31.823 0.069 0.000 1.019 137 V HN 0.423 nan 8.190 nan 0.000 0.434 138 L N 3.528 124.779 121.223 0.047 0.000 3.289 138 L HA 0.343 4.684 4.340 0.002 0.000 0.291 138 L C 1.838 178.721 176.870 0.021 0.000 1.279 138 L CA -0.328 54.541 54.840 0.047 0.000 1.025 138 L CB 0.163 42.264 42.059 0.070 0.000 1.413 138 L HN 0.510 nan 8.230 nan 0.000 0.593 139 K N 2.395 122.799 120.400 0.007 0.000 2.163 139 K HA -0.191 4.130 4.320 0.002 0.000 0.210 139 K C 0.692 177.291 176.600 -0.001 0.000 1.048 139 K CA 1.751 58.035 56.287 -0.005 0.000 0.928 139 K CB 0.147 32.637 32.500 -0.016 0.000 0.716 139 K HN 0.583 nan 8.250 nan 0.000 0.459 140 Q N -0.364 119.439 119.800 0.004 0.000 2.263 140 Q HA 0.384 4.725 4.340 0.002 0.000 0.262 140 Q C -1.286 174.724 176.000 0.016 0.000 0.984 140 Q CA -0.958 54.849 55.803 0.007 0.000 0.813 140 Q CB 1.792 30.531 28.738 0.001 0.000 1.299 140 Q HN -0.034 nan 8.270 nan 0.000 0.428 141 R N 1.803 122.315 120.500 0.020 0.000 2.792 141 R HA 0.222 4.563 4.340 0.002 0.000 0.285 141 R C -1.210 175.110 176.300 0.033 0.000 1.207 141 R CA -0.399 55.718 56.100 0.028 0.000 1.091 141 R CB 2.101 32.421 30.300 0.033 0.000 1.263 141 R HN 0.855 nan 8.270 nan 0.000 0.403 142 S N 1.318 117.041 115.700 0.038 0.000 2.673 142 S HA -0.092 4.379 4.470 0.002 0.000 0.308 142 S C 1.807 176.450 174.600 0.072 0.000 1.246 142 S CA 0.687 58.916 58.200 0.049 0.000 1.077 142 S CB 0.685 63.912 63.200 0.046 0.000 0.814 142 S HN 0.679 nan 8.310 nan 0.000 0.503 143 T N 1.072 115.684 114.554 0.096 0.000 2.721 143 T HA -0.314 4.037 4.350 0.002 0.000 0.268 143 T C 1.619 176.483 174.700 0.273 0.000 1.038 143 T CA 1.617 63.824 62.100 0.179 0.000 1.145 143 T CB -0.741 68.279 68.868 0.255 0.000 0.858 143 T HN 0.858 nan 8.240 nan 0.000 0.459 144 E N 2.010 122.317 120.200 0.177 0.000 2.130 144 E HA -0.283 4.068 4.350 0.002 0.000 0.196 144 E C 1.993 178.686 176.600 0.155 0.000 0.998 144 E CA 1.757 58.249 56.400 0.155 0.000 0.806 144 E CB -0.512 29.236 29.700 0.080 0.000 0.738 144 E HN 0.773 nan 8.360 nan 0.000 0.459 145 E N 1.085 121.352 120.200 0.112 0.000 2.028 145 E HA -0.102 4.249 4.350 0.002 0.000 0.190 145 E C 2.229 178.876 176.600 0.078 0.000 0.984 145 E CA 0.961 57.413 56.400 0.087 0.000 0.800 145 E CB -0.274 29.465 29.700 0.065 0.000 0.758 145 E HN 0.198 nan 8.360 nan 0.000 0.448 146 L N 0.274 121.516 121.223 0.032 0.000 2.351 146 L HA -0.221 4.120 4.340 0.002 0.000 0.220 146 L C 1.359 178.058 176.870 -0.283 0.000 1.127 146 L CA 1.313 56.087 54.840 -0.110 0.000 0.786 146 L CB -0.014 41.918 42.059 -0.212 0.000 0.914 146 L HN 0.161 nan 8.230 nan 0.000 0.443 147 Y N -3.150 117.153 120.300 0.005 0.000 2.522 147 Y HA 0.024 4.575 4.550 0.001 0.000 0.277 147 Y C 2.734 178.639 175.900 0.008 0.000 1.104 147 Y CA 0.837 58.928 58.100 -0.016 0.000 1.260 147 Y CB -0.371 38.075 38.460 -0.023 0.000 1.151 147 Y HN 0.090 nan 8.280 nan 0.000 0.539 148 S N 0.482 116.279 115.700 0.162 0.000 2.365 148 S HA -0.191 4.280 4.470 0.002 0.000 0.225 148 S C 1.983 176.638 174.600 0.092 0.000 1.039 148 S CA 1.519 59.782 58.200 0.104 0.000 1.033 148 S CB -0.511 62.739 63.200 0.083 0.000 0.887 148 S HN 0.420 nan 8.310 nan 0.000 0.447 149 L N 1.126 122.411 121.223 0.104 0.000 2.093 149 L HA -0.139 4.202 4.340 0.002 0.000 0.208 149 L C 2.739 179.746 176.870 0.228 0.000 1.085 149 L CA 1.544 56.475 54.840 0.153 0.000 0.755 149 L CB -0.664 41.517 42.059 0.204 0.000 0.904 149 L HN 0.502 nan 8.230 nan 0.000 0.435 150 Q N -0.242 119.634 119.800 0.127 0.000 2.364 150 Q HA -0.136 4.205 4.340 0.002 0.000 0.207 150 Q C 1.942 177.980 176.000 0.062 0.000 0.970 150 Q CA 1.704 57.519 55.803 0.021 0.000 0.888 150 Q CB -0.606 27.988 28.738 -0.240 0.000 0.951 150 Q HN 0.471 nan 8.270 nan 0.000 0.469 151 S N -0.292 115.451 115.700 0.072 0.000 2.446 151 S HA 0.067 4.538 4.470 0.002 0.000 0.225 151 S C 1.695 176.319 174.600 0.040 0.000 1.016 151 S CA 0.364 58.595 58.200 0.052 0.000 0.943 151 S CB 0.004 63.236 63.200 0.053 0.000 0.786 151 S HN 0.394 nan 8.310 nan 0.000 0.508 152 K N 0.241 120.669 120.400 0.047 0.000 2.242 152 K HA 0.341 4.662 4.320 0.002 0.000 0.200 152 K C 0.072 176.664 176.600 -0.013 0.000 1.050 152 K CA 0.278 56.572 56.287 0.013 0.000 0.981 152 K CB 0.071 32.574 32.500 0.006 0.000 0.795 152 K HN 0.322 nan 8.250 nan 0.000 0.477 153 L N 2.981 124.221 121.223 0.028 0.000 2.287 153 L HA 0.326 4.667 4.340 0.002 0.000 0.287 153 L C -2.428 174.429 176.870 -0.022 0.000 1.022 153 L CA -2.397 52.413 54.840 -0.050 0.000 0.814 153 L CB 1.301 43.283 42.059 -0.127 0.000 1.217 153 L HN -0.209 nan 8.230 nan 0.000 0.420 154 P HA -0.053 nan 4.420 nan 0.000 0.263 154 P C 0.489 177.627 177.300 -0.269 0.000 1.175 154 P CA 0.248 63.183 63.100 -0.276 0.000 0.761 154 P CB 0.550 31.936 31.700 -0.524 0.000 0.794 155 E N 2.745 122.923 120.200 -0.036 0.000 2.132 155 E HA -0.322 4.029 4.350 0.002 0.000 0.218 155 E C 1.616 178.314 176.600 0.164 0.000 1.058 155 E CA 2.202 58.675 56.400 0.122 0.000 0.882 155 E CB -0.959 28.811 29.700 0.117 0.000 0.774 155 E HN 0.715 nan 8.360 nan 0.000 0.467 156 Y N 0.358 120.774 120.300 0.193 0.000 2.556 156 Y HA -0.022 4.529 4.550 0.002 0.000 0.290 156 Y C 1.667 177.700 175.900 0.222 0.000 1.149 156 Y CA 0.382 58.596 58.100 0.191 0.000 1.329 156 Y CB -0.546 38.000 38.460 0.143 0.000 0.975 156 Y HN -0.061 nan 8.280 nan 0.000 0.561 157 L N -0.869 120.239 121.223 -0.192 0.000 2.650 157 L HA 0.062 4.403 4.340 0.002 0.000 0.235 157 L C 0.366 177.184 176.870 -0.087 0.000 1.149 157 L CA 0.412 55.166 54.840 -0.143 0.000 0.887 157 L CB -0.450 41.255 42.059 -0.591 0.000 1.021 157 L HN 0.198 nan 8.230 nan 0.000 0.441 158 F N -0.272 119.789 119.950 0.185 0.000 2.654 158 F HA 0.221 4.748 4.527 0.001 0.000 0.303 158 F C 0.581 176.445 175.800 0.107 0.000 1.099 158 F CA -0.511 57.562 58.000 0.120 0.000 1.270 158 F CB 0.400 39.419 39.000 0.032 0.000 1.024 158 F HN 0.064 nan 8.300 nan 0.000 0.548 159 E N -1.045 119.337 120.200 0.304 0.000 2.340 159 E HA 0.394 4.745 4.350 0.002 0.000 0.273 159 E C -0.649 176.049 176.600 0.164 0.000 0.891 159 E CA -1.114 55.404 56.400 0.197 0.000 0.757 159 E CB 1.254 31.080 29.700 0.210 0.000 1.231 159 E HN -0.171 nan 8.360 nan 0.000 0.439 160 T N 2.238 116.820 114.554 0.047 0.000 2.933 160 T HA 0.167 4.518 4.350 0.002 0.000 0.306 160 T C 0.081 174.851 174.700 0.117 0.000 1.045 160 T CA 0.257 62.363 62.100 0.010 0.000 1.143 160 T CB -0.026 68.836 68.868 -0.010 0.000 1.003 160 T HN 0.277 nan 8.240 nan 0.000 0.540 161 L N 1.193 122.501 121.223 0.142 0.000 2.250 161 L HA 0.818 5.159 4.340 0.002 0.000 0.252 161 L C -0.057 176.761 176.870 -0.087 0.000 1.054 161 L CA -1.103 53.804 54.840 0.111 0.000 0.856 161 L CB 2.214 44.425 42.059 0.253 0.000 1.443 161 L HN 0.645 nan 8.230 nan 0.000 0.427 162 S N 0.443 116.065 115.700 -0.130 0.000 2.626 162 S HA 0.736 5.207 4.470 0.002 0.000 0.275 162 S C -1.458 173.025 174.600 -0.195 0.000 1.175 162 S CA -0.541 57.477 58.200 -0.303 0.000 0.982 162 S CB 0.671 63.774 63.200 -0.161 0.000 1.093 162 S HN 0.444 nan 8.310 nan 0.000 0.472 163 F N 2.352 122.204 119.950 -0.163 0.000 2.643 163 F HA 0.869 5.397 4.527 0.001 0.000 0.314 163 F C -2.864 172.863 175.800 -0.122 0.000 1.096 163 F CA -2.451 55.464 58.000 -0.143 0.000 0.953 163 F CB 0.463 39.355 39.000 -0.180 0.000 1.345 163 F HN 0.281 nan 8.300 nan 0.000 0.468 164 P HA 0.075 nan 4.420 nan 0.000 0.274 164 P C 0.631 178.028 177.300 0.161 0.000 1.237 164 P CA -0.303 62.853 63.100 0.092 0.000 0.793 164 P CB 1.640 33.382 31.700 0.070 0.000 0.977 165 L N 2.760 124.046 121.223 0.106 0.000 2.079 165 L HA -0.180 4.161 4.340 0.002 0.000 0.210 165 L C 2.239 179.188 176.870 0.131 0.000 1.081 165 L CA 2.042 56.966 54.840 0.140 0.000 0.752 165 L CB -1.594 40.543 42.059 0.129 0.000 0.896 165 L HN 0.296 nan 8.230 nan 0.000 0.433 166 S N -1.294 114.460 115.700 0.090 0.000 2.440 166 S HA -0.144 4.327 4.470 0.002 0.000 0.238 166 S C 1.884 176.512 174.600 0.046 0.000 1.010 166 S CA 1.337 59.572 58.200 0.059 0.000 0.972 166 S CB -0.301 62.923 63.200 0.040 0.000 0.774 166 S HN 0.543 nan 8.310 nan 0.000 0.501 167 S N 0.784 116.515 115.700 0.052 0.000 2.548 167 S HA 0.229 4.700 4.470 0.002 0.000 0.215 167 S C 1.471 176.004 174.600 -0.112 0.000 0.976 167 S CA -0.218 57.953 58.200 -0.049 0.000 0.908 167 S CB -0.061 63.073 63.200 -0.110 0.000 0.781 167 S HN 0.312 nan 8.310 nan 0.000 0.519 168 L N 3.656 124.908 121.223 0.048 0.000 1.955 168 L HA -0.145 4.196 4.340 0.002 0.000 0.213 168 L C 2.104 179.051 176.870 0.128 0.000 1.072 168 L CA 1.950 56.871 54.840 0.135 0.000 0.755 168 L CB -1.039 41.171 42.059 0.251 0.000 0.888 168 L HN 0.381 nan 8.230 nan 0.000 0.432 169 N N -0.939 117.825 118.700 0.106 0.000 2.132 169 N HA -0.291 4.450 4.740 0.002 0.000 0.191 169 N C 1.653 177.238 175.510 0.125 0.000 1.015 169 N CA 1.892 55.007 53.050 0.108 0.000 0.864 169 N CB -0.090 38.429 38.487 0.053 0.000 1.006 169 N HN 0.684 nan 8.380 nan 0.000 0.430 170 Q N -0.483 119.347 119.800 0.050 0.000 2.050 170 Q HA -0.176 4.165 4.340 0.002 0.000 0.202 170 Q C 1.932 177.932 176.000 -0.000 0.000 0.980 170 Q CA 1.174 56.983 55.803 0.010 0.000 0.840 170 Q CB -0.524 28.190 28.738 -0.040 0.000 0.898 170 Q HN 0.370 nan 8.270 nan 0.000 0.424 171 F N 1.463 121.274 119.950 -0.232 0.000 2.025 171 F HA -0.329 4.199 4.527 0.002 0.000 0.297 171 F C 2.422 178.149 175.800 -0.122 0.000 1.132 171 F CA 1.794 59.618 58.000 -0.293 0.000 1.191 171 F CB -0.928 37.766 39.000 -0.510 0.000 0.963 171 F HN 0.092 nan 8.300 nan 0.000 0.481 172 Y N 1.445 121.735 120.300 -0.017 0.000 2.096 172 Y HA -0.400 4.150 4.550 0.001 0.000 0.278 172 Y C 2.377 178.205 175.900 -0.120 0.000 1.192 172 Y CA 2.410 60.482 58.100 -0.047 0.000 1.143 172 Y CB -0.900 37.596 38.460 0.061 0.000 0.963 172 Y HN 0.134 nan 8.280 nan 0.000 0.505 173 N N 0.610 119.321 118.700 0.017 0.000 2.120 173 N HA -0.195 4.546 4.740 0.002 0.000 0.188 173 N C 1.863 177.243 175.510 -0.217 0.000 1.024 173 N CA 1.577 54.585 53.050 -0.069 0.000 0.852 173 N CB -0.458 38.060 38.487 0.053 0.000 1.003 173 N HN 0.464 nan 8.380 nan 0.000 0.424 174 K N 0.850 121.106 120.400 -0.241 0.000 2.097 174 K HA -0.014 4.307 4.320 0.002 0.000 0.206 174 K C 1.976 178.367 176.600 -0.348 0.000 1.049 174 K CA 0.788 56.920 56.287 -0.259 0.000 0.933 174 K CB -0.014 32.339 32.500 -0.245 0.000 0.717 174 K HN 0.139 nan 8.250 nan 0.000 0.442 175 I N 0.374 120.643 120.570 -0.502 0.000 2.286 175 I HA -0.197 3.974 4.170 0.002 0.000 0.245 175 I C 2.450 178.342 176.117 -0.375 0.000 1.104 175 I CA 0.909 61.915 61.300 -0.490 0.000 1.397 175 I CB -0.387 37.260 38.000 -0.588 0.000 1.072 175 I HN 0.161 nan 8.210 nan 0.000 0.417 176 A N 1.008 123.557 122.820 -0.452 0.000 1.877 176 A HA -0.178 4.143 4.320 0.002 0.000 0.216 176 A C 2.254 179.717 177.584 -0.203 0.000 1.186 176 A CA 1.435 53.261 52.037 -0.352 0.000 0.620 176 A CB -0.332 18.396 19.000 -0.454 0.000 0.822 176 A HN 0.160 nan 8.150 nan 0.000 0.443 177 K N 0.488 120.777 120.400 -0.184 0.000 2.147 177 K HA -0.026 4.295 4.320 0.002 0.000 0.205 177 K C 2.057 178.593 176.600 -0.106 0.000 1.049 177 K CA 1.476 57.694 56.287 -0.116 0.000 0.936 177 K CB -0.594 31.847 32.500 -0.097 0.000 0.722 177 K HN 0.452 nan 8.250 nan 0.000 0.446 178 S N 0.119 115.735 115.700 -0.139 0.000 2.478 178 S HA 0.043 4.514 4.470 0.002 0.000 0.222 178 S C 0.745 175.289 174.600 -0.094 0.000 1.008 178 S CA -0.001 58.129 58.200 -0.116 0.000 0.928 178 S CB 0.142 63.250 63.200 -0.154 0.000 0.781 178 S HN -0.001 nan 8.310 nan 0.000 0.518 179 L N 0.000 121.159 121.223 -0.107 0.000 2.949 179 L HA 0.000 4.341 4.340 0.002 0.000 0.249 179 L CA 0.000 54.796 54.840 -0.074 0.000 0.813 179 L CB 0.000 42.009 42.059 -0.083 0.000 0.961 179 L HN 0.000 nan 8.230 nan 0.000 0.502