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 3n7n_1_D DATA FIRST_RESID 3 DATA SEQUENCE PLTVYKNSVK QQIDSADLLV ANLVNENFVL SEKLDTKATE IKQLQKQIDS DATA SEQUENCE LNAQVKELKT QTSQQAENSE VIKDLYEYLC NVRVHKSYED DSGLWFDISX 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 0.000 177.329 177.300 0.049 0.000 1.155 3 P CA 0.000 63.121 63.100 0.035 0.000 0.800 3 P CB 0.000 31.716 31.700 0.027 0.000 0.726 4 L N 1.402 122.634 121.223 0.014 0.000 2.447 4 L HA -0.076 4.268 4.340 0.008 0.000 0.225 4 L C 2.133 179.010 176.870 0.011 0.000 1.148 4 L CA 2.562 57.388 54.840 -0.024 0.000 0.808 4 L CB -0.828 41.177 42.059 -0.090 0.000 0.928 4 L HN 0.530 nan 8.230 nan 0.000 0.448 5 T N -4.111 110.459 114.554 0.027 0.000 2.701 5 T HA -0.207 4.147 4.350 0.008 0.000 0.263 5 T C 1.901 176.641 174.700 0.067 0.000 1.040 5 T CA 1.792 63.913 62.100 0.035 0.000 1.147 5 T CB -0.980 67.903 68.868 0.024 0.000 0.865 5 T HN 0.130 nan 8.240 nan 0.000 0.426 6 V N 0.315 120.275 119.914 0.076 0.000 2.427 6 V HA -0.025 4.099 4.120 0.008 0.000 0.248 6 V C 2.183 178.353 176.094 0.126 0.000 1.051 6 V CA 1.975 64.323 62.300 0.079 0.000 1.048 6 V CB -0.935 30.922 31.823 0.057 0.000 0.666 6 V HN 0.729 nan 8.190 nan 0.000 0.456 7 Y N 1.634 121.934 120.300 0.001 0.000 2.081 7 Y HA -0.323 4.232 4.550 0.008 0.000 0.280 7 Y C 2.606 178.506 175.900 0.001 0.000 1.163 7 Y CA 3.199 61.300 58.100 0.001 0.000 1.135 7 Y CB -0.513 37.947 38.460 0.001 0.000 0.970 7 Y HN 0.283 nan 8.280 nan 0.000 0.498 8 K N 0.607 121.265 120.400 0.429 0.000 2.074 8 K HA -0.276 4.049 4.320 0.008 0.000 0.209 8 K C 1.624 178.316 176.600 0.153 0.000 1.048 8 K CA 2.150 58.600 56.287 0.272 0.000 0.926 8 K CB -1.579 30.985 32.500 0.107 0.000 0.713 8 K HN 0.745 nan 8.250 nan 0.000 0.444 9 N N 0.142 118.905 118.700 0.105 0.000 2.223 9 N HA -0.160 4.585 4.740 0.008 0.000 0.185 9 N C 2.192 177.722 175.510 0.033 0.000 1.016 9 N CA 1.553 54.637 53.050 0.056 0.000 0.863 9 N CB -0.001 38.511 38.487 0.041 0.000 0.983 9 N HN 0.635 nan 8.380 nan 0.000 0.429 10 S N 0.210 115.920 115.700 0.017 0.000 2.335 10 S HA -0.092 4.383 4.470 0.008 0.000 0.216 10 S C 2.051 176.625 174.600 -0.044 0.000 1.032 10 S CA 0.999 59.176 58.200 -0.038 0.000 1.000 10 S CB -0.811 62.321 63.200 -0.113 0.000 0.928 10 S HN 0.059 nan 8.310 nan 0.000 0.434 11 V N 2.506 122.387 119.914 -0.055 0.000 2.370 11 V HA -0.222 3.903 4.120 0.008 0.000 0.252 11 V C 2.868 178.970 176.094 0.013 0.000 1.068 11 V CA 2.388 64.674 62.300 -0.023 0.000 1.061 11 V CB -0.761 31.100 31.823 0.063 0.000 0.656 11 V HN 0.567 nan 8.190 nan 0.000 0.455 12 K N -0.718 119.700 120.400 0.031 0.000 2.103 12 K HA -0.184 4.141 4.320 0.008 0.000 0.204 12 K C 2.189 178.796 176.600 0.012 0.000 1.052 12 K CA 1.527 57.829 56.287 0.026 0.000 0.945 12 K CB -0.001 32.518 32.500 0.033 0.000 0.722 12 K HN 0.569 nan 8.250 nan 0.000 0.443 13 Q N -0.150 119.653 119.800 0.005 0.000 2.172 13 Q HA -0.109 4.235 4.340 0.008 0.000 0.200 13 Q C 2.050 178.046 176.000 -0.007 0.000 0.964 13 Q CA 0.995 56.797 55.803 -0.001 0.000 0.855 13 Q CB 0.153 28.889 28.738 -0.004 0.000 0.918 13 Q HN 0.223 nan 8.270 nan 0.000 0.444 14 Q N 0.360 120.151 119.800 -0.014 0.000 2.123 14 Q HA -0.043 4.302 4.340 0.008 0.000 0.199 14 Q C 2.075 178.070 176.000 -0.009 0.000 0.966 14 Q CA 1.056 56.848 55.803 -0.018 0.000 0.845 14 Q CB -0.058 28.660 28.738 -0.033 0.000 0.907 14 Q HN 0.477 nan 8.270 nan 0.000 0.439 15 I N 1.140 121.708 120.570 -0.003 0.000 2.546 15 I HA -0.215 3.960 4.170 0.008 0.000 0.255 15 I C 1.329 177.449 176.117 0.005 0.000 1.163 15 I CA 0.772 62.075 61.300 0.004 0.000 1.457 15 I CB -0.173 37.834 38.000 0.011 0.000 1.092 15 I HN 0.052 nan 8.210 nan 0.000 0.434 16 D N 0.410 120.813 120.400 0.005 0.000 2.084 16 D HA -0.146 4.499 4.640 0.008 0.000 0.199 16 D C 2.309 178.612 176.300 0.004 0.000 0.981 16 D CA 1.292 55.295 54.000 0.006 0.000 0.841 16 D CB -0.375 40.429 40.800 0.006 0.000 0.997 16 D HN -0.010 nan 8.370 nan 0.000 0.454 17 S N -0.187 115.514 115.700 0.002 0.000 2.387 17 S HA -0.202 4.273 4.470 0.008 0.000 0.230 17 S C 1.957 176.558 174.600 0.002 0.000 1.035 17 S CA 1.358 59.559 58.200 0.001 0.000 1.014 17 S CB -0.282 62.917 63.200 -0.002 0.000 0.836 17 S HN 0.323 nan 8.310 nan 0.000 0.466 18 A N 1.407 124.228 122.820 0.001 0.000 1.908 18 A HA -0.153 4.172 4.320 0.008 0.000 0.218 18 A C 1.838 179.424 177.584 0.004 0.000 1.181 18 A CA 1.948 53.985 52.037 0.001 0.000 0.627 18 A CB -0.766 18.234 19.000 -0.000 0.000 0.818 18 A HN 0.464 nan 8.150 nan 0.000 0.445 19 D N -0.430 119.974 120.400 0.006 0.000 2.144 19 D HA -0.135 4.509 4.640 0.008 0.000 0.199 19 D C 1.884 178.190 176.300 0.010 0.000 0.984 19 D CA 1.425 55.431 54.000 0.009 0.000 0.834 19 D CB -0.432 40.374 40.800 0.010 0.000 0.955 19 D HN 0.442 nan 8.370 nan 0.000 0.465 20 L N 0.793 122.022 121.223 0.009 0.000 2.046 20 L HA -0.121 4.223 4.340 0.008 0.000 0.208 20 L C 2.029 178.906 176.870 0.011 0.000 1.077 20 L CA 1.300 56.146 54.840 0.010 0.000 0.747 20 L CB -0.549 41.514 42.059 0.008 0.000 0.896 20 L HN 0.053 nan 8.230 nan 0.000 0.432 21 L N -1.056 120.172 121.223 0.008 0.000 2.046 21 L HA -0.093 4.252 4.340 0.008 0.000 0.208 21 L C 2.357 179.234 176.870 0.010 0.000 1.077 21 L CA 2.044 56.889 54.840 0.008 0.000 0.747 21 L CB -1.435 40.627 42.059 0.004 0.000 0.896 21 L HN 0.105 nan 8.230 nan 0.000 0.432 22 V N 0.341 120.261 119.914 0.010 0.000 2.343 22 V HA -0.246 3.878 4.120 0.008 0.000 0.247 22 V C 2.850 178.955 176.094 0.019 0.000 1.051 22 V CA 1.733 64.039 62.300 0.011 0.000 1.036 22 V CB -0.753 31.075 31.823 0.009 0.000 0.654 22 V HN 0.714 nan 8.190 nan 0.000 0.451 23 A N 0.415 123.248 122.820 0.023 0.000 1.902 23 A HA -0.273 4.052 4.320 0.008 0.000 0.217 23 A C 2.019 179.627 177.584 0.040 0.000 1.181 23 A CA 2.192 54.250 52.037 0.035 0.000 0.623 23 A CB -0.892 18.126 19.000 0.030 0.000 0.818 23 A HN 0.704 nan 8.150 nan 0.000 0.443 24 N N 0.528 119.245 118.700 0.029 0.000 2.166 24 N HA -0.122 4.623 4.740 0.008 0.000 0.186 24 N C 1.449 176.978 175.510 0.032 0.000 1.019 24 N CA 1.987 55.054 53.050 0.029 0.000 0.856 24 N CB -0.613 37.886 38.487 0.019 0.000 0.993 24 N HN 0.470 nan 8.380 nan 0.000 0.426 25 L N -0.472 120.765 121.223 0.024 0.000 2.083 25 L HA -0.082 4.263 4.340 0.008 0.000 0.209 25 L C 2.372 179.256 176.870 0.023 0.000 1.083 25 L CA 0.690 55.541 54.840 0.018 0.000 0.752 25 L CB -0.637 41.426 42.059 0.007 0.000 0.899 25 L HN 0.017 nan 8.230 nan 0.000 0.433 26 V N 0.437 120.372 119.914 0.036 0.000 2.343 26 V HA -0.281 3.844 4.120 0.008 0.000 0.247 26 V C 2.474 178.641 176.094 0.121 0.000 1.051 26 V CA 1.991 64.320 62.300 0.048 0.000 1.036 26 V CB -0.711 31.163 31.823 0.083 0.000 0.654 26 V HN 0.538 nan 8.190 nan 0.000 0.451 27 N N 0.560 119.345 118.700 0.141 0.000 2.104 27 N HA -0.217 4.528 4.740 0.008 0.000 0.190 27 N C 1.815 177.405 175.510 0.134 0.000 1.024 27 N CA 2.056 55.204 53.050 0.164 0.000 0.853 27 N CB -0.154 38.388 38.487 0.091 0.000 1.008 27 N HN 0.650 nan 8.380 nan 0.000 0.424 28 E N -0.167 120.079 120.200 0.076 0.000 2.058 28 E HA -0.214 4.141 4.350 0.008 0.000 0.194 28 E C 1.684 178.312 176.600 0.047 0.000 0.997 28 E CA 1.305 57.735 56.400 0.051 0.000 0.801 28 E CB -0.289 29.427 29.700 0.027 0.000 0.746 28 E HN 0.445 nan 8.360 nan 0.000 0.450 29 N N 0.609 119.322 118.700 0.021 0.000 2.142 29 N HA -0.177 4.568 4.740 0.008 0.000 0.186 29 N C 1.472 176.976 175.510 -0.009 0.000 1.023 29 N CA 1.073 54.103 53.050 -0.033 0.000 0.852 29 N CB -0.300 38.118 38.487 -0.114 0.000 0.998 29 N HN 0.013 nan 8.380 nan 0.000 0.424 30 F N 0.196 120.146 119.950 0.000 0.000 2.269 30 F HA 0.011 4.543 4.527 0.008 0.000 0.301 30 F C 2.105 177.905 175.800 0.000 0.000 1.082 30 F CA 0.523 58.523 58.000 0.000 0.000 1.360 30 F CB -0.141 38.859 39.000 0.000 0.000 1.041 30 F HN -0.047 nan 8.300 nan 0.000 0.512 31 V N -0.822 119.205 119.914 0.189 0.000 2.725 31 V HA -0.175 3.950 4.120 0.008 0.000 0.247 31 V C 2.245 178.383 176.094 0.072 0.000 1.058 31 V CA 0.861 63.226 62.300 0.108 0.000 1.080 31 V CB -0.527 31.340 31.823 0.073 0.000 0.713 31 V HN 0.182 nan 8.190 nan 0.000 0.465 32 L N 0.128 121.385 121.223 0.056 0.000 1.948 32 L HA -0.178 4.167 4.340 0.008 0.000 0.212 32 L C 2.729 179.618 176.870 0.032 0.000 1.074 32 L CA 2.009 56.868 54.840 0.031 0.000 0.753 32 L CB -0.990 41.076 42.059 0.012 0.000 0.888 32 L HN 0.358 nan 8.230 nan 0.000 0.432 33 S N -0.362 115.356 115.700 0.029 0.000 2.434 33 S HA -0.308 4.166 4.470 0.008 0.000 0.243 33 S C 1.832 176.457 174.600 0.042 0.000 1.045 33 S CA 2.144 60.361 58.200 0.029 0.000 1.019 33 S CB -0.364 62.850 63.200 0.024 0.000 0.811 33 S HN 0.647 nan 8.310 nan 0.000 0.485 34 E N 0.041 120.274 120.200 0.055 0.000 2.051 34 E HA -0.080 4.274 4.350 0.008 0.000 0.189 34 E C 2.031 178.648 176.600 0.030 0.000 0.979 34 E CA 0.786 57.213 56.400 0.045 0.000 0.803 34 E CB -0.447 29.282 29.700 0.049 0.000 0.761 34 E HN 0.430 nan 8.360 nan 0.000 0.451 35 K N -0.059 120.358 120.400 0.028 0.000 2.280 35 K HA -0.091 4.233 4.320 0.008 0.000 0.202 35 K C 1.792 178.401 176.600 0.015 0.000 1.047 35 K CA 0.842 57.140 56.287 0.020 0.000 0.942 35 K CB 0.042 32.553 32.500 0.018 0.000 0.739 35 K HN 0.134 nan 8.250 nan 0.000 0.457 36 L N 0.173 121.405 121.223 0.016 0.000 2.298 36 L HA -0.045 4.300 4.340 0.008 0.000 0.209 36 L C 1.890 178.767 176.870 0.011 0.000 1.084 36 L CA 1.274 56.120 54.840 0.011 0.000 0.816 36 L CB -0.167 41.896 42.059 0.008 0.000 0.967 36 L HN 0.028 nan 8.230 nan 0.000 0.460 37 D N -1.171 119.238 120.400 0.015 0.000 2.149 37 D HA -0.186 4.459 4.640 0.008 0.000 0.201 37 D C 2.168 178.475 176.300 0.012 0.000 0.972 37 D CA 1.385 55.394 54.000 0.014 0.000 0.835 37 D CB 0.238 41.049 40.800 0.018 0.000 0.966 37 D HN 0.168 nan 8.370 nan 0.000 0.476 38 T N -0.816 113.746 114.554 0.013 0.000 3.007 38 T HA -0.079 4.276 4.350 0.008 0.000 0.270 38 T C 1.614 176.319 174.700 0.008 0.000 1.107 38 T CA 0.940 63.047 62.100 0.011 0.000 1.118 38 T CB -0.046 68.829 68.868 0.011 0.000 0.889 38 T HN -0.028 nan 8.240 nan 0.000 0.506 39 K N 1.139 121.544 120.400 0.008 0.000 2.098 39 K HA 0.293 4.617 4.320 0.008 0.000 0.203 39 K C 2.502 179.105 176.600 0.006 0.000 1.051 39 K CA 1.089 57.380 56.287 0.006 0.000 0.957 39 K CB -1.006 31.497 32.500 0.006 0.000 0.738 39 K HN 0.388 nan 8.250 nan 0.000 0.447 40 A N 1.650 124.473 122.820 0.006 0.000 2.234 40 A HA -0.143 4.181 4.320 0.008 0.000 0.216 40 A C 2.171 179.758 177.584 0.005 0.000 1.167 40 A CA 2.175 54.215 52.037 0.005 0.000 0.698 40 A CB -0.824 18.180 19.000 0.006 0.000 0.779 40 A HN 0.532 nan 8.150 nan 0.000 0.475 41 T N -3.480 111.078 114.554 0.006 0.000 2.983 41 T HA 0.044 4.399 4.350 0.008 0.000 0.250 41 T C 1.554 176.256 174.700 0.005 0.000 1.037 41 T CA 0.935 63.038 62.100 0.005 0.000 1.142 41 T CB -0.276 68.596 68.868 0.006 0.000 0.876 41 T HN 0.507 nan 8.240 nan 0.000 0.455 42 E N 0.570 120.772 120.200 0.005 0.000 2.204 42 E HA 0.002 4.356 4.350 0.008 0.000 0.195 42 E C 1.975 178.577 176.600 0.004 0.000 0.990 42 E CA 0.902 57.304 56.400 0.004 0.000 0.821 42 E CB -0.237 29.466 29.700 0.004 0.000 0.750 42 E HN 0.586 nan 8.360 nan 0.000 0.477 43 I N 0.794 121.366 120.570 0.004 0.000 2.252 43 I HA -0.244 3.930 4.170 0.008 0.000 0.245 43 I C 2.197 178.315 176.117 0.003 0.000 1.102 43 I CA 1.138 62.440 61.300 0.003 0.000 1.385 43 I CB 0.166 38.167 38.000 0.003 0.000 1.064 43 I HN -0.101 nan 8.210 nan 0.000 0.414 44 K N 0.801 121.203 120.400 0.003 0.000 2.057 44 K HA -0.203 4.121 4.320 0.008 0.000 0.207 44 K C 2.083 178.685 176.600 0.003 0.000 1.049 44 K CA 1.682 57.971 56.287 0.003 0.000 0.931 44 K CB -0.355 32.147 32.500 0.003 0.000 0.714 44 K HN 0.400 nan 8.250 nan 0.000 0.440 45 Q N -0.181 119.621 119.800 0.003 0.000 2.084 45 Q HA -0.020 4.325 4.340 0.008 0.000 0.202 45 Q C 2.008 178.010 176.000 0.003 0.000 0.978 45 Q CA 1.402 57.207 55.803 0.003 0.000 0.844 45 Q CB -0.077 28.663 28.738 0.003 0.000 0.898 45 Q HN 0.224 nan 8.270 nan 0.000 0.426 46 L N -0.054 121.170 121.223 0.003 0.000 2.046 46 L HA -0.241 4.104 4.340 0.008 0.000 0.208 46 L C 2.340 179.211 176.870 0.002 0.000 1.077 46 L CA 1.407 56.248 54.840 0.002 0.000 0.747 46 L CB -0.561 41.499 42.059 0.002 0.000 0.896 46 L HN 0.332 nan 8.230 nan 0.000 0.432 47 Q N 0.143 119.944 119.800 0.002 0.000 2.084 47 Q HA -0.186 4.158 4.340 0.008 0.000 0.202 47 Q C 2.293 178.294 176.000 0.002 0.000 0.978 47 Q CA 1.525 57.329 55.803 0.002 0.000 0.844 47 Q CB 0.062 28.802 28.738 0.002 0.000 0.898 47 Q HN 0.392 nan 8.270 nan 0.000 0.426 48 K N 0.173 120.574 120.400 0.002 0.000 2.057 48 K HA -0.179 4.145 4.320 0.008 0.000 0.207 48 K C 2.130 178.731 176.600 0.002 0.000 1.049 48 K CA 1.319 57.607 56.287 0.002 0.000 0.931 48 K CB -0.024 32.477 32.500 0.002 0.000 0.714 48 K HN 0.286 nan 8.250 nan 0.000 0.440 49 Q N 0.534 120.336 119.800 0.002 0.000 2.079 49 Q HA -0.062 4.283 4.340 0.008 0.000 0.200 49 Q C 2.207 178.208 176.000 0.002 0.000 0.974 49 Q CA 1.009 56.814 55.803 0.002 0.000 0.840 49 Q CB -0.014 28.726 28.738 0.002 0.000 0.898 49 Q HN 0.309 nan 8.270 nan 0.000 0.430 50 I N 1.214 121.785 120.570 0.002 0.000 2.179 50 I HA -0.281 3.893 4.170 0.008 0.000 0.242 50 I C 1.586 177.704 176.117 0.002 0.000 1.088 50 I CA 1.177 62.478 61.300 0.002 0.000 1.357 50 I CB -0.383 37.618 38.000 0.002 0.000 1.051 50 I HN 0.231 nan 8.210 nan 0.000 0.409 51 D N 0.229 120.630 120.400 0.002 0.000 2.123 51 D HA -0.186 4.459 4.640 0.008 0.000 0.196 51 D C 2.250 178.551 176.300 0.002 0.000 0.992 51 D CA 1.404 55.405 54.000 0.002 0.000 0.833 51 D CB -0.217 40.584 40.800 0.002 0.000 0.954 51 D HN 0.158 nan 8.370 nan 0.000 0.455 52 S N -0.184 115.517 115.700 0.002 0.000 2.359 52 S HA -0.138 4.336 4.470 0.008 0.000 0.224 52 S C 2.038 176.639 174.600 0.002 0.000 1.035 52 S CA 0.702 58.903 58.200 0.002 0.000 1.018 52 S CB -0.237 62.964 63.200 0.002 0.000 0.876 52 S HN 0.082 nan 8.310 nan 0.000 0.448 53 L N 2.016 123.240 121.223 0.002 0.000 2.093 53 L HA -0.038 4.307 4.340 0.008 0.000 0.208 53 L C 2.286 179.157 176.870 0.002 0.000 1.085 53 L CA 1.157 55.998 54.840 0.002 0.000 0.755 53 L CB -0.603 41.457 42.059 0.002 0.000 0.904 53 L HN 0.266 nan 8.230 nan 0.000 0.435 54 N N -0.312 118.389 118.700 0.002 0.000 2.084 54 N HA -0.151 4.593 4.740 0.008 0.000 0.190 54 N C 1.887 177.399 175.510 0.002 0.000 1.030 54 N CA 1.491 54.542 53.050 0.002 0.000 0.849 54 N CB -0.410 38.078 38.487 0.002 0.000 1.012 54 N HN 0.359 nan 8.380 nan 0.000 0.423 55 A N 1.488 124.309 122.820 0.002 0.000 1.859 55 A HA -0.245 4.080 4.320 0.008 0.000 0.217 55 A C 2.102 179.687 177.584 0.003 0.000 1.198 55 A CA 1.698 53.737 52.037 0.002 0.000 0.629 55 A CB -0.881 18.120 19.000 0.002 0.000 0.830 55 A HN 0.385 nan 8.150 nan 0.000 0.446 56 Q N -0.643 119.159 119.800 0.002 0.000 2.047 56 Q HA -0.226 4.118 4.340 0.008 0.000 0.211 56 Q C 2.228 178.230 176.000 0.003 0.000 1.005 56 Q CA 2.213 58.017 55.803 0.002 0.000 0.866 56 Q CB -0.681 28.058 28.738 0.002 0.000 0.938 56 Q HN 0.512 nan 8.270 nan 0.000 0.414 57 V N 1.182 121.097 119.914 0.003 0.000 2.255 57 V HA -0.303 3.821 4.120 0.008 0.000 0.247 57 V C 2.214 178.310 176.094 0.003 0.000 1.051 57 V CA 2.113 64.414 62.300 0.003 0.000 1.018 57 V CB -0.572 31.253 31.823 0.003 0.000 0.641 57 V HN 0.343 nan 8.190 nan 0.000 0.445 58 K N -0.074 120.328 120.400 0.003 0.000 2.059 58 K HA -0.300 4.025 4.320 0.008 0.000 0.212 58 K C 2.230 178.832 176.600 0.003 0.000 1.050 58 K CA 2.240 58.529 56.287 0.003 0.000 0.927 58 K CB -0.299 32.203 32.500 0.003 0.000 0.714 58 K HN 0.740 nan 8.250 nan 0.000 0.447 59 E N 1.238 121.440 120.200 0.003 0.000 2.072 59 E HA -0.189 4.166 4.350 0.008 0.000 0.191 59 E C 1.979 178.581 176.600 0.004 0.000 0.985 59 E CA 0.887 57.289 56.400 0.003 0.000 0.801 59 E CB -0.135 29.567 29.700 0.003 0.000 0.750 59 E HN 0.254 nan 8.360 nan 0.000 0.452 60 L N 0.436 121.661 121.223 0.003 0.000 2.191 60 L HA -0.131 4.214 4.340 0.008 0.000 0.212 60 L C 2.523 179.396 176.870 0.004 0.000 1.103 60 L CA 1.296 56.138 54.840 0.004 0.000 0.769 60 L CB -0.272 41.789 42.059 0.003 0.000 0.908 60 L HN 0.152 nan 8.230 nan 0.000 0.438 61 K N -0.509 119.894 120.400 0.004 0.000 2.116 61 K HA -0.089 4.235 4.320 0.008 0.000 0.203 61 K C 2.156 178.759 176.600 0.005 0.000 1.052 61 K CA 1.700 57.990 56.287 0.005 0.000 0.952 61 K CB -0.135 32.367 32.500 0.005 0.000 0.729 61 K HN 0.427 nan 8.250 nan 0.000 0.446 62 T N -0.134 114.423 114.554 0.005 0.000 2.770 62 T HA -0.231 4.123 4.350 0.008 0.000 0.263 62 T C 2.118 176.822 174.700 0.006 0.000 1.039 62 T CA 1.187 63.290 62.100 0.005 0.000 1.142 62 T CB -0.346 68.525 68.868 0.005 0.000 0.868 62 T HN 0.308 nan 8.240 nan 0.000 0.435 63 Q N 0.695 120.498 119.800 0.005 0.000 2.124 63 Q HA -0.157 4.188 4.340 0.008 0.000 0.202 63 Q C 2.385 178.389 176.000 0.006 0.000 0.977 63 Q CA 1.939 57.746 55.803 0.005 0.000 0.850 63 Q CB -0.814 27.927 28.738 0.005 0.000 0.901 63 Q HN 0.500 nan 8.270 nan 0.000 0.429 64 T N 0.278 114.836 114.554 0.006 0.000 2.821 64 T HA -0.104 4.250 4.350 0.008 0.000 0.267 64 T C 1.983 176.687 174.700 0.008 0.000 1.046 64 T CA 1.679 63.783 62.100 0.007 0.000 1.139 64 T CB -0.301 68.571 68.868 0.006 0.000 0.871 64 T HN 0.639 nan 8.240 nan 0.000 0.454 65 S N 0.141 115.846 115.700 0.008 0.000 2.428 65 S HA -0.007 4.467 4.470 0.008 0.000 0.230 65 S C 2.017 176.622 174.600 0.010 0.000 1.014 65 S CA 0.604 58.809 58.200 0.009 0.000 0.957 65 S CB -0.347 62.858 63.200 0.008 0.000 0.784 65 S HN 0.592 nan 8.310 nan 0.000 0.499 66 Q N 1.107 120.912 119.800 0.009 0.000 2.137 66 Q HA -0.102 4.242 4.340 0.008 0.000 0.198 66 Q C 2.527 178.534 176.000 0.011 0.000 0.960 66 Q CA 1.412 57.221 55.803 0.009 0.000 0.847 66 Q CB -0.182 28.561 28.738 0.008 0.000 0.915 66 Q HN 0.950 nan 8.270 nan 0.000 0.448 67 Q N 0.036 119.842 119.800 0.010 0.000 2.083 67 Q HA -0.063 4.282 4.340 0.008 0.000 0.198 67 Q C 1.989 177.997 176.000 0.014 0.000 0.969 67 Q CA 1.319 57.129 55.803 0.011 0.000 0.838 67 Q CB -0.327 28.417 28.738 0.010 0.000 0.900 67 Q HN 0.219 nan 8.270 nan 0.000 0.436 68 A N 1.258 124.086 122.820 0.014 0.000 1.883 68 A HA -0.290 4.035 4.320 0.008 0.000 0.217 68 A C 2.073 179.669 177.584 0.019 0.000 1.186 68 A CA 1.802 53.848 52.037 0.016 0.000 0.624 68 A CB -0.807 18.201 19.000 0.014 0.000 0.822 68 A HN 0.563 nan 8.150 nan 0.000 0.444 69 E N 0.577 120.788 120.200 0.018 0.000 2.038 69 E HA -0.227 4.127 4.350 0.008 0.000 0.195 69 E C 1.808 178.422 176.600 0.023 0.000 1.000 69 E CA 2.018 58.430 56.400 0.019 0.000 0.803 69 E CB -0.352 29.357 29.700 0.016 0.000 0.750 69 E HN 0.556 nan 8.360 nan 0.000 0.448 70 N N -0.122 118.591 118.700 0.021 0.000 2.069 70 N HA -0.143 4.602 4.740 0.008 0.000 0.191 70 N C 1.899 177.428 175.510 0.032 0.000 1.031 70 N CA 1.442 54.506 53.050 0.023 0.000 0.852 70 N CB -0.838 37.660 38.487 0.019 0.000 1.018 70 N HN 0.079 nan 8.380 nan 0.000 0.423 71 S N 0.475 116.193 115.700 0.030 0.000 2.353 71 S HA -0.159 4.315 4.470 0.008 0.000 0.222 71 S C 1.796 176.423 174.600 0.044 0.000 1.035 71 S CA 1.140 59.362 58.200 0.036 0.000 1.025 71 S CB -0.240 62.975 63.200 0.026 0.000 0.902 71 S HN 0.372 nan 8.310 nan 0.000 0.440 72 E N -0.044 120.179 120.200 0.037 0.000 2.049 72 E HA -0.151 4.203 4.350 0.008 0.000 0.198 72 E C 2.062 178.693 176.600 0.051 0.000 1.007 72 E CA 1.442 57.866 56.400 0.041 0.000 0.809 72 E CB -0.165 29.555 29.700 0.034 0.000 0.749 72 E HN 0.268 nan 8.360 nan 0.000 0.450 73 V N 1.607 121.549 119.914 0.046 0.000 2.252 73 V HA -0.320 3.804 4.120 0.008 0.000 0.249 73 V C 2.333 178.464 176.094 0.061 0.000 1.056 73 V CA 1.645 63.974 62.300 0.048 0.000 1.022 73 V CB -0.393 31.450 31.823 0.032 0.000 0.641 73 V HN 0.357 nan 8.190 nan 0.000 0.445 74 I N -0.037 120.575 120.570 0.070 0.000 2.118 74 I HA -0.329 3.846 4.170 0.008 0.000 0.241 74 I C 2.476 178.715 176.117 0.203 0.000 1.070 74 I CA 2.325 63.693 61.300 0.114 0.000 1.327 74 I CB -1.304 36.785 38.000 0.148 0.000 1.034 74 I HN 0.429 nan 8.210 nan 0.000 0.405 75 K N 0.884 121.380 120.400 0.160 0.000 2.015 75 K HA -0.281 4.044 4.320 0.008 0.000 0.216 75 K C 1.943 178.627 176.600 0.140 0.000 1.052 75 K CA 2.296 58.668 56.287 0.141 0.000 0.937 75 K CB -0.214 32.325 32.500 0.064 0.000 0.719 75 K HN 0.167 nan 8.250 nan 0.000 0.446 76 D N 0.690 121.151 120.400 0.101 0.000 2.127 76 D HA -0.207 4.437 4.640 0.008 0.000 0.190 76 D C 2.010 178.403 176.300 0.155 0.000 1.000 76 D CA 1.467 55.527 54.000 0.099 0.000 0.839 76 D CB -0.418 40.443 40.800 0.102 0.000 0.955 76 D HN 0.231 nan 8.370 nan 0.000 0.446 77 L N 0.246 121.545 121.223 0.127 0.000 1.991 77 L HA -0.276 4.069 4.340 0.008 0.000 0.221 77 L C 2.198 179.116 176.870 0.080 0.000 1.079 77 L CA 1.865 56.751 54.840 0.077 0.000 0.778 77 L CB -1.430 40.597 42.059 -0.053 0.000 0.893 77 L HN 0.098 nan 8.230 nan 0.000 0.437 78 Y N 0.720 121.048 120.300 0.047 0.000 1.993 78 Y HA -0.333 4.221 4.550 0.007 0.000 0.267 78 Y C 2.853 178.776 175.900 0.039 0.000 1.155 78 Y CA 2.519 60.632 58.100 0.022 0.000 1.105 78 Y CB -0.994 37.456 38.460 -0.018 0.000 0.960 78 Y HN 0.472 nan 8.280 nan 0.000 0.486 79 E N -0.496 119.826 120.200 0.203 0.000 2.095 79 E HA -0.352 4.003 4.350 0.008 0.000 0.212 79 E C 2.133 178.800 176.600 0.112 0.000 1.044 79 E CA 2.159 58.612 56.400 0.090 0.000 0.857 79 E CB -0.887 28.813 29.700 -0.000 0.000 0.764 79 E HN 0.627 nan 8.360 nan 0.000 0.462 80 Y N 0.575 120.910 120.300 0.058 0.000 1.974 80 Y HA -0.252 4.301 4.550 0.005 0.000 0.255 80 Y C 2.168 178.094 175.900 0.043 0.000 1.125 80 Y CA 1.409 59.535 58.100 0.042 0.000 1.085 80 Y CB -0.338 38.135 38.460 0.023 0.000 0.957 80 Y HN 0.224 nan 8.280 nan 0.000 0.484 81 L N -0.890 120.473 121.223 0.233 0.000 2.974 81 L HA 0.140 4.484 4.340 0.008 0.000 0.250 81 L C -0.157 176.790 176.870 0.128 0.000 1.376 81 L CA 0.400 55.312 54.840 0.120 0.000 1.170 81 L CB -0.210 41.867 42.059 0.029 0.000 1.577 81 L HN 0.335 nan 8.230 nan 0.000 0.429 82 C N -0.733 118.667 119.300 0.166 0.000 4.635 82 C HA 0.162 4.627 4.460 0.008 0.000 0.400 82 C C 1.413 176.525 174.990 0.204 0.000 1.766 82 C CA -0.128 59.000 59.018 0.184 0.000 1.939 82 C CB -1.067 26.782 27.740 0.180 0.000 3.009 82 C HN 0.883 nan 8.230 nan 0.000 0.621 83 N N 0.386 119.182 118.700 0.161 0.000 2.661 83 N HA -0.214 4.530 4.740 0.008 0.000 0.249 83 N C -0.438 175.152 175.510 0.133 0.000 1.142 83 N CA 0.969 54.098 53.050 0.133 0.000 0.727 83 N CB -0.351 38.209 38.487 0.123 0.000 1.099 83 N HN 0.445 nan 8.380 nan 0.000 0.558 84 V N 0.565 120.555 119.914 0.127 0.000 2.567 84 V HA 0.427 4.552 4.120 0.008 0.000 0.298 84 V C -0.739 175.352 176.094 -0.006 0.000 1.047 84 V CA -0.682 61.678 62.300 0.099 0.000 0.880 84 V CB 1.778 33.731 31.823 0.217 0.000 1.009 84 V HN 0.111 nan 8.190 nan 0.000 0.429 85 R N 4.048 124.488 120.500 -0.100 0.000 2.562 85 R HA 0.721 5.066 4.340 0.008 0.000 0.298 85 R C -1.307 174.740 176.300 -0.421 0.000 0.961 85 R CA -0.588 55.378 56.100 -0.223 0.000 0.881 85 R CB 2.259 32.431 30.300 -0.214 0.000 1.159 85 R HN 0.557 nan 8.270 nan 0.000 0.450 86 V N 5.897 125.625 119.914 -0.309 0.000 2.339 86 V HA 0.080 4.204 4.120 0.008 0.000 0.261 86 V C 0.890 176.867 176.094 -0.196 0.000 1.058 86 V CA -0.250 61.903 62.300 -0.245 0.000 0.897 86 V CB 0.811 32.545 31.823 -0.148 0.000 1.052 86 V HN 0.835 nan 8.190 nan 0.000 0.480 87 H N 3.380 122.480 119.070 0.051 0.000 2.299 87 H HA 0.081 4.641 4.556 0.007 0.000 0.302 87 H C 0.811 176.189 175.328 0.082 0.000 1.078 87 H CA 1.111 57.197 56.048 0.063 0.000 1.323 87 H CB 0.399 30.202 29.762 0.070 0.000 1.381 87 H HN 0.443 nan 8.280 nan 0.000 0.498 88 K N -0.878 119.647 120.400 0.208 0.000 2.175 88 K HA 0.399 4.723 4.320 0.008 0.000 0.257 88 K C -0.988 175.550 176.600 -0.103 0.000 1.026 88 K CA -0.667 55.695 56.287 0.125 0.000 0.866 88 K CB 2.452 35.130 32.500 0.296 0.000 1.474 88 K HN 0.130 nan 8.250 nan 0.000 0.442 89 S N 0.320 115.802 115.700 -0.364 0.000 2.605 89 S HA 0.580 5.054 4.470 0.008 0.000 0.279 89 S C -1.835 172.325 174.600 -0.734 0.000 1.166 89 S CA -0.854 56.854 58.200 -0.820 0.000 0.975 89 S CB 0.091 62.977 63.200 -0.522 0.000 1.111 89 S HN 0.424 nan 8.310 nan 0.000 0.465 90 Y N 1.453 121.667 120.300 -0.143 0.000 2.549 90 Y HA 0.737 5.292 4.550 0.007 0.000 0.339 90 Y C 0.326 176.206 175.900 -0.033 0.000 1.053 90 Y CA -1.408 56.650 58.100 -0.070 0.000 1.105 90 Y CB 1.150 39.574 38.460 -0.059 0.000 1.258 90 Y HN 0.664 nan 8.280 nan 0.000 0.478 91 E N 0.950 121.216 120.200 0.110 0.000 3.386 91 E HA 0.181 4.535 4.350 0.008 0.000 0.236 91 E C -1.600 175.053 176.600 0.090 0.000 1.227 91 E CA -0.517 55.937 56.400 0.088 0.000 0.970 91 E CB 0.351 30.062 29.700 0.019 0.000 1.343 91 E HN 0.564 nan 8.360 nan 0.000 0.397 92 D N 2.796 123.256 120.400 0.100 0.000 2.383 92 D HA 0.030 4.675 4.640 0.008 0.000 0.245 92 D C 0.523 176.857 176.300 0.057 0.000 1.263 92 D CA 0.492 54.511 54.000 0.032 0.000 0.936 92 D CB 0.354 41.120 40.800 -0.057 0.000 1.053 92 D HN 0.306 nan 8.370 nan 0.000 0.507 93 D N 0.625 121.051 120.400 0.043 0.000 3.996 93 D HA -0.246 4.398 4.640 0.008 0.000 0.140 93 D C -0.170 176.175 176.300 0.074 0.000 0.829 93 D CA 0.996 55.023 54.000 0.045 0.000 1.111 93 D CB -0.657 40.164 40.800 0.035 0.000 0.516 93 D HN 0.299 nan 8.370 nan 0.000 0.517 94 S N 0.777 116.530 115.700 0.088 0.000 2.430 94 S HA 0.493 4.968 4.470 0.008 0.000 0.282 94 S C 0.263 174.980 174.600 0.196 0.000 1.186 94 S CA 0.932 59.199 58.200 0.111 0.000 1.060 94 S CB -0.166 63.088 63.200 0.090 0.000 0.966 94 S HN 0.930 nan 8.310 nan 0.000 0.501 95 G N 3.181 112.092 108.800 0.185 0.000 2.907 95 G HA2 -0.033 3.931 3.960 0.008 0.000 0.686 95 G HA3 -0.033 3.931 3.960 0.008 0.000 0.686 95 G C -1.303 173.780 174.900 0.306 0.000 1.115 95 G CA -0.706 44.532 45.100 0.230 0.000 0.760 95 G HN 0.842 nan 8.290 nan 0.000 0.620 96 L N -0.780 120.522 121.223 0.132 0.000 2.352 96 L HA 1.010 5.354 4.340 0.008 0.000 0.269 96 L C -0.289 176.498 176.870 -0.138 0.000 1.034 96 L CA -1.916 52.948 54.840 0.041 0.000 0.806 96 L CB 0.737 42.641 42.059 -0.259 0.000 1.244 96 L HN 0.614 nan 8.230 nan 0.000 0.447 97 W N 0.696 121.716 121.300 -0.467 0.000 2.936 97 W HA 0.777 5.441 4.660 0.007 0.000 0.338 97 W C -1.331 174.732 176.519 -0.760 0.000 1.121 97 W CA -0.248 56.946 57.345 -0.251 0.000 1.209 97 W CB 1.761 31.286 29.460 0.109 0.000 1.420 97 W HN 0.239 nan 8.180 nan 0.000 0.516 98 F N 1.426 121.406 119.950 0.050 0.000 2.556 98 F HA 0.262 4.793 4.527 0.007 0.000 0.314 98 F C 0.101 175.959 175.800 0.098 0.000 1.106 98 F CA -1.222 56.741 58.000 -0.062 0.000 0.911 98 F CB 1.597 40.550 39.000 -0.077 0.000 1.190 98 F HN 0.119 nan 8.300 nan 0.000 0.448 99 D N 2.403 122.988 120.400 0.308 0.000 2.313 99 D HA 0.498 5.143 4.640 0.008 0.000 0.247 99 D C -0.792 175.574 176.300 0.110 0.000 1.094 99 D CA 0.070 54.234 54.000 0.273 0.000 0.925 99 D CB 0.871 41.880 40.800 0.348 0.000 1.188 99 D HN 0.308 nan 8.370 nan 0.000 0.430 100 I N 1.264 121.800 120.570 -0.057 0.000 2.894 100 I HA 0.330 4.505 4.170 0.008 0.000 0.302 100 I C -0.219 175.788 176.117 -0.184 0.000 1.188 100 I CA -0.738 60.398 61.300 -0.274 0.000 1.014 100 I CB 1.390 39.000 38.000 -0.650 0.000 1.242 100 I HN 0.365 nan 8.210 nan 0.000 0.430 116 M N 5.803 125.496 119.600 0.155 0.000 2.085 116 M HA 0.507 4.992 4.480 0.008 0.000 0.309 116 M C -1.566 174.916 176.300 0.303 0.000 0.947 116 M CA 0.090 55.522 55.300 0.219 0.000 0.918 116 M CB 0.895 33.626 32.600 0.220 0.000 1.504 116 M HN 0.295 nan 8.290 nan 0.000 0.420 117 D N 5.353 125.898 120.400 0.242 0.000 2.304 117 D HA 0.492 5.137 4.640 0.008 0.000 0.250 117 D C -0.999 175.477 176.300 0.293 0.000 1.107 117 D CA 0.623 54.738 54.000 0.193 0.000 0.885 117 D CB 0.528 41.412 40.800 0.139 0.000 1.192 117 D HN 0.646 nan 8.370 nan 0.000 0.436 118 Y N -1.749 118.638 120.300 0.145 0.000 2.764 118 Y HA 0.580 5.134 4.550 0.007 0.000 0.331 118 Y C -1.046 174.937 175.900 0.138 0.000 1.280 118 Y CA -1.259 56.884 58.100 0.072 0.000 1.065 118 Y CB 1.377 39.819 38.460 -0.030 0.000 1.319 118 Y HN -0.026 nan 8.280 nan 0.000 0.453 119 K N 1.210 121.797 120.400 0.312 0.000 2.435 119 K HA 0.741 5.066 4.320 0.008 0.000 0.251 119 K C -1.811 175.002 176.600 0.356 0.000 0.954 119 K CA -0.883 55.610 56.287 0.342 0.000 0.820 119 K CB 2.936 35.706 32.500 0.451 0.000 1.292 119 K HN 0.652 nan 8.250 nan 0.000 0.436 120 L N 0.826 122.252 121.223 0.337 0.000 2.385 120 L HA 0.572 4.916 4.340 0.008 0.000 0.273 120 L C 0.034 176.851 176.870 -0.087 0.000 0.990 120 L CA -0.868 54.066 54.840 0.155 0.000 0.821 120 L CB 2.219 44.484 42.059 0.343 0.000 1.279 120 L HN 0.751 nan 8.230 nan 0.000 0.412 121 G N 1.619 109.986 108.800 -0.722 0.000 2.453 121 G HA2 0.777 4.741 3.960 0.008 0.000 0.323 121 G HA3 0.777 4.741 3.960 0.008 0.000 0.323 121 G C -1.448 173.046 174.900 -0.676 0.000 1.198 121 G CA -0.357 44.043 45.100 -1.167 0.000 0.959 121 G HN 0.344 nan 8.290 nan 0.000 0.482 122 F N 1.027 120.706 119.950 -0.452 0.000 2.536 122 F HA 0.522 5.053 4.527 0.007 0.000 0.322 122 F C 0.143 175.860 175.800 -0.139 0.000 1.144 122 F CA -0.921 56.954 58.000 -0.209 0.000 0.924 122 F CB 2.510 41.466 39.000 -0.074 0.000 1.181 122 F HN 0.266 nan 8.300 nan 0.000 0.438 131 E N 0.674 120.836 120.200 -0.063 0.000 2.416 131 E HA 0.612 4.967 4.350 0.008 0.000 0.280 131 E C -1.934 174.472 176.600 -0.324 0.000 1.055 131 E CA -0.850 55.455 56.400 -0.158 0.000 0.825 131 E CB 2.348 31.964 29.700 -0.141 0.000 1.312 131 E HN 0.658 nan 8.360 nan 0.000 0.452 132 V N 1.860 121.462 119.914 -0.520 0.000 3.126 132 V HA 0.660 4.785 4.120 0.008 0.000 0.314 132 V C -0.389 175.160 176.094 -0.908 0.000 1.138 132 V CA -0.750 61.040 62.300 -0.851 0.000 1.034 132 V CB 1.926 33.194 31.823 -0.925 0.000 1.075 132 V HN 0.617 nan 8.190 nan 0.000 0.442 133 I N 1.740 121.796 120.570 -0.855 0.000 2.586 133 I HA 0.358 4.533 4.170 0.008 0.000 0.288 133 I C -1.719 174.180 176.117 -0.364 0.000 1.147 133 I CA -0.429 60.515 61.300 -0.593 0.000 1.047 133 I CB 1.993 39.739 38.000 -0.424 0.000 1.244 133 I HN 0.721 nan 8.210 nan 0.000 0.429 134 Y N 6.753 126.853 120.300 -0.333 0.000 2.335 134 Y HA 0.846 5.400 4.550 0.007 0.000 0.338 134 Y C -0.727 175.221 175.900 0.080 0.000 0.977 134 Y CA -0.569 57.506 58.100 -0.043 0.000 1.114 134 Y CB 1.462 39.936 38.460 0.022 0.000 1.182 134 Y HN 0.620 nan 8.280 nan 0.000 0.463 135 A N 7.791 130.355 122.820 -0.427 0.000 2.356 135 A HA 0.709 5.034 4.320 0.008 0.000 0.310 135 A C -3.080 174.257 177.584 -0.413 0.000 1.075 135 A CA -2.152 49.718 52.037 -0.280 0.000 0.746 135 A CB 1.164 20.190 19.000 0.043 0.000 1.221 135 A HN 0.603 nan 8.150 nan 0.000 0.443 136 P HA 0.294 nan 4.420 nan 0.000 0.271 136 P C -0.703 176.637 177.300 0.066 0.000 1.216 136 P CA 0.016 63.098 63.100 -0.030 0.000 0.776 136 P CB 0.994 32.789 31.700 0.157 0.000 0.881 137 V N 5.183 125.173 119.914 0.127 0.000 2.340 137 V HA 0.213 4.337 4.120 0.008 0.000 0.277 137 V C 0.520 176.678 176.094 0.106 0.000 1.017 137 V CA -0.068 62.299 62.300 0.113 0.000 0.820 137 V CB 0.539 32.438 31.823 0.128 0.000 1.028 137 V HN 0.435 nan 8.190 nan 0.000 0.436 138 L N 3.252 124.522 121.223 0.079 0.000 3.289 138 L HA 0.357 4.701 4.340 0.008 0.000 0.291 138 L C 1.829 178.720 176.870 0.036 0.000 1.279 138 L CA -0.332 54.546 54.840 0.062 0.000 1.025 138 L CB 0.151 42.242 42.059 0.054 0.000 1.413 138 L HN 0.480 nan 8.230 nan 0.000 0.593 139 K N 2.350 122.769 120.400 0.032 0.000 2.117 139 K HA -0.208 4.116 4.320 0.008 0.000 0.215 139 K C 0.735 177.342 176.600 0.011 0.000 1.053 139 K CA 1.881 58.177 56.287 0.015 0.000 0.935 139 K CB 0.103 32.608 32.500 0.008 0.000 0.719 139 K HN 0.571 nan 8.250 nan 0.000 0.460 140 Q N -0.475 119.335 119.800 0.016 0.000 2.304 140 Q HA 0.526 4.870 4.340 0.008 0.000 0.270 140 Q C -1.211 174.802 176.000 0.021 0.000 1.035 140 Q CA -0.954 54.857 55.803 0.014 0.000 0.781 140 Q CB 2.359 31.101 28.738 0.007 0.000 1.261 140 Q HN 0.095 nan 8.270 nan 0.000 0.444 141 R N 0.504 121.016 120.500 0.021 0.000 2.712 141 R HA 0.453 4.798 4.340 0.008 0.000 0.272 141 R C -1.459 174.857 176.300 0.027 0.000 1.032 141 R CA -0.349 55.767 56.100 0.027 0.000 0.874 141 R CB 2.529 32.846 30.300 0.028 0.000 1.256 141 R HN 0.676 nan 8.270 nan 0.000 0.468 142 S N 0.277 115.997 115.700 0.034 0.000 2.438 142 S HA 0.099 4.574 4.470 0.008 0.000 0.293 142 S C 1.074 175.706 174.600 0.054 0.000 1.141 142 S CA -0.075 58.147 58.200 0.037 0.000 1.080 142 S CB 1.403 64.624 63.200 0.035 0.000 0.978 142 S HN 0.738 nan 8.310 nan 0.000 0.479 143 T N 1.562 116.154 114.554 0.064 0.000 2.714 143 T HA -0.307 4.047 4.350 0.008 0.000 0.268 143 T C 1.566 176.364 174.700 0.164 0.000 1.036 143 T CA 1.902 64.074 62.100 0.119 0.000 1.148 143 T CB -0.705 68.239 68.868 0.127 0.000 0.856 143 T HN 0.844 nan 8.240 nan 0.000 0.462 144 E N 1.905 122.165 120.200 0.099 0.000 2.130 144 E HA -0.256 4.098 4.350 0.008 0.000 0.196 144 E C 2.001 178.665 176.600 0.106 0.000 0.998 144 E CA 1.683 58.137 56.400 0.090 0.000 0.806 144 E CB -0.479 29.250 29.700 0.048 0.000 0.738 144 E HN 0.757 nan 8.360 nan 0.000 0.459 145 E N 1.313 121.564 120.200 0.085 0.000 2.046 145 E HA -0.047 4.307 4.350 0.008 0.000 0.190 145 E C 2.272 178.915 176.600 0.071 0.000 0.982 145 E CA 0.932 57.377 56.400 0.074 0.000 0.800 145 E CB -0.216 29.519 29.700 0.059 0.000 0.756 145 E HN 0.195 nan 8.360 nan 0.000 0.449 146 L N 0.148 121.399 121.223 0.047 0.000 2.263 146 L HA -0.231 4.114 4.340 0.008 0.000 0.216 146 L C 1.777 178.546 176.870 -0.167 0.000 1.111 146 L CA 1.281 56.085 54.840 -0.061 0.000 0.773 146 L CB -0.256 41.742 42.059 -0.102 0.000 0.906 146 L HN 0.253 nan 8.230 nan 0.000 0.439 147 Y N -2.158 118.125 120.300 -0.027 0.000 2.479 147 Y HA -0.061 4.492 4.550 0.007 0.000 0.283 147 Y C 2.825 178.730 175.900 0.009 0.000 1.109 147 Y CA 0.955 59.041 58.100 -0.023 0.000 1.239 147 Y CB -0.017 38.429 38.460 -0.024 0.000 1.108 147 Y HN 0.031 nan 8.280 nan 0.000 0.548 148 S N 0.338 116.127 115.700 0.150 0.000 2.374 148 S HA -0.217 4.258 4.470 0.008 0.000 0.227 148 S C 1.942 176.595 174.600 0.088 0.000 1.037 148 S CA 1.649 59.908 58.200 0.100 0.000 1.024 148 S CB -0.481 62.767 63.200 0.079 0.000 0.861 148 S HN 0.450 nan 8.310 nan 0.000 0.456 149 L N 0.594 121.869 121.223 0.087 0.000 2.109 149 L HA -0.001 4.344 4.340 0.008 0.000 0.207 149 L C 2.807 179.800 176.870 0.205 0.000 1.086 149 L CA 1.128 56.046 54.840 0.130 0.000 0.760 149 L CB -0.401 41.754 42.059 0.161 0.000 0.910 149 L HN 0.365 nan 8.230 nan 0.000 0.437 150 Q N -0.661 119.209 119.800 0.115 0.000 2.364 150 Q HA -0.142 4.203 4.340 0.008 0.000 0.207 150 Q C 2.292 178.372 176.000 0.133 0.000 0.970 150 Q CA 1.491 57.375 55.803 0.135 0.000 0.888 150 Q CB 0.038 28.654 28.738 -0.203 0.000 0.951 150 Q HN 0.604 nan 8.270 nan 0.000 0.469 151 S N 0.058 115.820 115.700 0.102 0.000 2.425 151 S HA -0.003 4.472 4.470 0.008 0.000 0.225 151 S C 1.620 176.253 174.600 0.056 0.000 1.024 151 S CA 0.329 58.578 58.200 0.082 0.000 0.951 151 S CB 0.099 63.347 63.200 0.079 0.000 0.796 151 S HN 0.207 nan 8.310 nan 0.000 0.498 152 K N 0.505 120.935 120.400 0.050 0.000 2.262 152 K HA 0.308 4.632 4.320 0.008 0.000 0.200 152 K C -0.042 176.538 176.600 -0.033 0.000 1.049 152 K CA 0.414 56.707 56.287 0.009 0.000 0.979 152 K CB -0.098 32.406 32.500 0.005 0.000 0.773 152 K HN 0.366 nan 8.250 nan 0.000 0.474 153 L N 0.635 121.839 121.223 -0.032 0.000 2.333 153 L HA 0.452 4.796 4.340 0.008 0.000 0.263 153 L C -2.674 174.088 176.870 -0.179 0.000 1.014 153 L CA -2.707 52.022 54.840 -0.185 0.000 0.820 153 L CB 1.262 43.100 42.059 -0.367 0.000 1.352 153 L HN -0.291 nan 8.230 nan 0.000 0.421 154 P HA 0.054 nan 4.420 nan 0.000 0.274 154 P C 0.216 177.310 177.300 -0.344 0.000 1.237 154 P CA -0.432 62.518 63.100 -0.250 0.000 0.793 154 P CB 0.686 32.262 31.700 -0.207 0.000 0.977 155 E N 1.795 122.032 120.200 0.062 0.000 2.110 155 E HA -0.252 4.102 4.350 0.008 0.000 0.193 155 E C 1.404 178.091 176.600 0.146 0.000 0.988 155 E CA 1.310 57.888 56.400 0.297 0.000 0.804 155 E CB -0.609 29.226 29.700 0.225 0.000 0.745 155 E HN 0.598 nan 8.360 nan 0.000 0.458 156 Y N 0.636 120.973 120.300 0.061 0.000 2.207 156 Y HA -0.131 4.424 4.550 0.008 0.000 0.287 156 Y C 2.047 177.966 175.900 0.031 0.000 1.156 156 Y CA 1.030 59.159 58.100 0.048 0.000 1.182 156 Y CB -0.663 37.804 38.460 0.012 0.000 0.979 156 Y HN -0.061 nan 8.280 nan 0.000 0.521 157 L N -0.746 119.948 121.223 -0.882 0.000 2.046 157 L HA -0.157 4.188 4.340 0.008 0.000 0.208 157 L C 1.686 178.524 176.870 -0.053 0.000 1.077 157 L CA 1.171 55.667 54.840 -0.573 0.000 0.747 157 L CB -0.770 40.689 42.059 -1.000 0.000 0.896 157 L HN 0.158 nan 8.230 nan 0.000 0.432 158 F N 0.618 120.570 119.950 0.003 0.000 2.754 158 F HA -0.044 4.487 4.527 0.006 0.000 0.298 158 F C 0.797 176.659 175.800 0.105 0.000 1.234 158 F CA 0.085 58.121 58.000 0.060 0.000 1.460 158 F CB -1.171 37.820 39.000 -0.016 0.000 1.120 158 F HN 0.267 nan 8.300 nan 0.000 0.592 159 E N -2.332 118.053 120.200 0.308 0.000 2.317 159 E HA 0.408 4.762 4.350 0.008 0.000 0.270 159 E C -0.406 176.372 176.600 0.297 0.000 0.885 159 E CA -1.072 55.481 56.400 0.254 0.000 0.760 159 E CB 0.963 30.791 29.700 0.214 0.000 1.227 159 E HN -0.199 nan 8.360 nan 0.000 0.434 160 T N 2.075 116.758 114.554 0.214 0.000 2.932 160 T HA 0.250 4.605 4.350 0.008 0.000 0.312 160 T C -0.038 174.790 174.700 0.212 0.000 1.071 160 T CA 0.196 62.419 62.100 0.206 0.000 1.128 160 T CB 0.038 68.980 68.868 0.123 0.000 0.984 160 T HN 0.287 nan 8.240 nan 0.000 0.549 161 L N 1.160 122.508 121.223 0.208 0.000 2.389 161 L HA 0.699 5.043 4.340 0.008 0.000 0.249 161 L C -0.633 176.178 176.870 -0.100 0.000 1.083 161 L CA -1.124 53.795 54.840 0.132 0.000 0.876 161 L CB 2.315 44.533 42.059 0.266 0.000 1.489 161 L HN 0.608 nan 8.230 nan 0.000 0.412 162 S N 0.605 116.210 115.700 -0.157 0.000 2.626 162 S HA 0.761 5.236 4.470 0.008 0.000 0.275 162 S C -1.136 173.279 174.600 -0.307 0.000 1.175 162 S CA -0.691 57.249 58.200 -0.434 0.000 0.982 162 S CB 1.132 64.191 63.200 -0.234 0.000 1.093 162 S HN 0.455 nan 8.310 nan 0.000 0.472 163 F N 0.030 119.859 119.950 -0.202 0.000 2.643 163 F HA 0.870 5.402 4.527 0.007 0.000 0.314 163 F C -2.984 172.720 175.800 -0.161 0.000 1.096 163 F CA -2.658 55.236 58.000 -0.177 0.000 0.953 163 F CB 0.546 39.413 39.000 -0.221 0.000 1.345 163 F HN 0.265 nan 8.300 nan 0.000 0.468 164 P HA 0.052 nan 4.420 nan 0.000 0.274 164 P C 0.662 178.018 177.300 0.093 0.000 1.237 164 P CA -0.312 62.810 63.100 0.037 0.000 0.793 164 P CB 1.664 33.386 31.700 0.036 0.000 0.977 165 L N 2.963 124.215 121.223 0.049 0.000 2.043 165 L HA -0.217 4.128 4.340 0.008 0.000 0.212 165 L C 2.285 179.206 176.870 0.085 0.000 1.075 165 L CA 2.236 57.125 54.840 0.081 0.000 0.752 165 L CB -1.730 40.380 42.059 0.085 0.000 0.891 165 L HN 0.343 nan 8.230 nan 0.000 0.432 166 S N -0.668 115.066 115.700 0.057 0.000 2.413 166 S HA -0.217 4.257 4.470 0.008 0.000 0.237 166 S C 1.801 176.421 174.600 0.032 0.000 1.044 166 S CA 1.604 59.827 58.200 0.039 0.000 1.024 166 S CB -0.605 62.611 63.200 0.026 0.000 0.829 166 S HN 0.655 nan 8.310 nan 0.000 0.475 167 S N 0.878 116.600 115.700 0.037 0.000 2.528 167 S HA 0.214 4.689 4.470 0.008 0.000 0.219 167 S C 1.491 176.053 174.600 -0.063 0.000 0.985 167 S CA -0.130 58.055 58.200 -0.025 0.000 0.914 167 S CB -0.148 63.020 63.200 -0.053 0.000 0.776 167 S HN 0.228 nan 8.310 nan 0.000 0.526 168 L N 3.602 124.840 121.223 0.024 0.000 1.956 168 L HA -0.152 4.193 4.340 0.008 0.000 0.216 168 L C 2.108 179.042 176.870 0.107 0.000 1.073 168 L CA 1.849 56.729 54.840 0.067 0.000 0.762 168 L CB -1.150 40.997 42.059 0.148 0.000 0.889 168 L HN 0.391 nan 8.230 nan 0.000 0.433 169 N N -1.198 117.556 118.700 0.089 0.000 2.132 169 N HA -0.292 4.452 4.740 0.008 0.000 0.191 169 N C 1.674 177.266 175.510 0.135 0.000 1.015 169 N CA 1.675 54.790 53.050 0.108 0.000 0.864 169 N CB -0.016 38.504 38.487 0.056 0.000 1.006 169 N HN 0.625 nan 8.380 nan 0.000 0.430 170 Q N -0.376 119.463 119.800 0.064 0.000 2.050 170 Q HA -0.190 4.154 4.340 0.008 0.000 0.202 170 Q C 1.885 177.888 176.000 0.006 0.000 0.980 170 Q CA 1.212 57.027 55.803 0.020 0.000 0.840 170 Q CB -0.490 28.234 28.738 -0.023 0.000 0.898 170 Q HN 0.384 nan 8.270 nan 0.000 0.424 171 F N 1.365 121.187 119.950 -0.213 0.000 2.011 171 F HA -0.338 4.195 4.527 0.008 0.000 0.296 171 F C 2.430 178.146 175.800 -0.141 0.000 1.144 171 F CA 1.784 59.610 58.000 -0.289 0.000 1.185 171 F CB -1.008 37.706 39.000 -0.478 0.000 0.961 171 F HN 0.088 nan 8.300 nan 0.000 0.485 172 Y N 1.641 121.947 120.300 0.009 0.000 2.073 172 Y HA -0.430 4.124 4.550 0.007 0.000 0.270 172 Y C 2.362 178.199 175.900 -0.104 0.000 1.226 172 Y CA 2.506 60.592 58.100 -0.022 0.000 1.117 172 Y CB -1.033 37.460 38.460 0.055 0.000 0.939 172 Y HN 0.174 nan 8.280 nan 0.000 0.504 173 N N 0.365 118.996 118.700 -0.115 0.000 2.120 173 N HA -0.179 4.565 4.740 0.008 0.000 0.188 173 N C 1.824 177.164 175.510 -0.284 0.000 1.024 173 N CA 1.612 54.544 53.050 -0.198 0.000 0.852 173 N CB -0.508 37.968 38.487 -0.018 0.000 1.003 173 N HN 0.299 nan 8.380 nan 0.000 0.424 174 K N 1.786 122.013 120.400 -0.288 0.000 2.063 174 K HA -0.009 4.316 4.320 0.008 0.000 0.208 174 K C 1.857 178.234 176.600 -0.372 0.000 1.048 174 K CA 1.022 57.124 56.287 -0.307 0.000 0.928 174 K CB -0.553 31.739 32.500 -0.347 0.000 0.713 174 K HN 0.191 nan 8.250 nan 0.000 0.442 175 I N 0.380 120.649 120.570 -0.501 0.000 2.315 175 I HA -0.159 4.015 4.170 0.008 0.000 0.248 175 I C 2.317 178.230 176.117 -0.340 0.000 1.117 175 I CA 1.095 62.126 61.300 -0.448 0.000 1.404 175 I CB -0.428 37.286 38.000 -0.476 0.000 1.071 175 I HN 0.197 nan 8.210 nan 0.000 0.419 176 A N 0.765 123.328 122.820 -0.428 0.000 1.873 176 A HA -0.171 4.154 4.320 0.008 0.000 0.215 176 A C 2.284 179.745 177.584 -0.206 0.000 1.186 176 A CA 1.422 53.253 52.037 -0.343 0.000 0.616 176 A CB -0.351 18.360 19.000 -0.482 0.000 0.823 176 A HN 0.142 nan 8.150 nan 0.000 0.442 177 K N 0.631 120.911 120.400 -0.199 0.000 2.152 177 K HA -0.062 4.262 4.320 0.008 0.000 0.206 177 K C 2.090 178.623 176.600 -0.111 0.000 1.048 177 K CA 1.631 57.840 56.287 -0.130 0.000 0.933 177 K CB -0.605 31.823 32.500 -0.120 0.000 0.721 177 K HN 0.509 nan 8.250 nan 0.000 0.447 178 S N 0.269 115.886 115.700 -0.139 0.000 2.470 178 S HA -0.002 4.472 4.470 0.008 0.000 0.225 178 S C 0.869 175.417 174.600 -0.087 0.000 1.006 178 S CA -0.066 58.065 58.200 -0.114 0.000 0.934 178 S CB 0.110 63.217 63.200 -0.154 0.000 0.778 178 S HN 0.043 nan 8.310 nan 0.000 0.517 179 L N 0.000 121.167 121.223 -0.093 0.000 2.949 179 L HA 0.000 4.345 4.340 0.008 0.000 0.249 179 L CA 0.000 54.807 54.840 -0.055 0.000 0.813 179 L CB 0.000 42.028 42.059 -0.051 0.000 0.961 179 L HN 0.000 nan 8.230 nan 0.000 0.502