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 2oar_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLKGFKEFLA RGNIVDLAVA VVIGTAFTAL VTKFTDSIIT PLINRIGVNA DATA SEQUENCE QSDVGILRIG IGGGQTIDLN VLLSAAINFF LIAFAVYFLV VLPYNTLRKK DATA SEQUENCE GEVEQPGDTQ VVLLTEIRDL LAQTN 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.336 176.300 0.061 0.000 1.140 1 M CA 0.000 55.320 55.300 0.033 0.000 0.988 1 M CB 0.000 32.601 32.600 0.001 0.000 1.302 2 L N 1.794 123.042 121.223 0.043 0.000 2.141 2 L HA -0.063 4.277 4.340 -0.000 0.000 0.209 2 L C 2.387 179.318 176.870 0.101 0.000 1.094 2 L CA 1.689 56.566 54.840 0.061 0.000 0.763 2 L CB -0.201 41.878 42.059 0.033 0.000 0.908 2 L HN 0.314 nan 8.230 nan 0.000 0.437 3 K N -0.430 120.015 120.400 0.076 0.000 2.097 3 K HA -0.127 4.193 4.320 -0.000 0.000 0.205 3 K C 1.846 178.500 176.600 0.091 0.000 1.050 3 K CA 1.359 57.689 56.287 0.072 0.000 0.938 3 K CB -0.248 32.279 32.500 0.045 0.000 0.718 3 K HN 0.441 nan 8.250 nan 0.000 0.442 4 G N 0.370 109.231 108.800 0.100 0.000 2.394 4 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.214 4 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.214 4 G C 1.299 176.309 174.900 0.184 0.000 1.176 4 G CA 0.222 45.382 45.100 0.099 0.000 0.786 4 G HN 0.268 nan 8.290 nan 0.000 0.533 5 F N 1.157 121.144 119.950 0.061 0.000 2.146 5 F HA 0.104 4.631 4.527 -0.000 0.000 0.298 5 F C 2.615 178.486 175.800 0.117 0.000 1.096 5 F CA 1.695 59.758 58.000 0.105 0.000 1.275 5 F CB -0.006 39.035 39.000 0.069 0.000 1.008 5 F HN 0.096 nan 8.300 nan 0.000 0.480 6 K N 0.182 120.726 120.400 0.241 0.000 2.097 6 K HA -0.215 4.105 4.320 -0.000 0.000 0.205 6 K C 2.127 178.787 176.600 0.101 0.000 1.050 6 K CA 1.637 58.009 56.287 0.142 0.000 0.938 6 K CB -0.240 32.331 32.500 0.118 0.000 0.718 6 K HN 0.305 nan 8.250 nan 0.000 0.442 7 E N -0.640 119.628 120.200 0.114 0.000 2.152 7 E HA -0.167 4.183 4.350 -0.000 0.000 0.192 7 E C 1.668 178.369 176.600 0.169 0.000 0.983 7 E CA 0.642 57.106 56.400 0.107 0.000 0.818 7 E CB -0.045 29.707 29.700 0.087 0.000 0.758 7 E HN 0.266 nan 8.360 nan 0.000 0.467 8 F N 1.061 120.982 119.950 -0.047 0.000 2.259 8 F HA -0.022 4.505 4.527 -0.000 0.000 0.298 8 F C 1.773 177.507 175.800 -0.109 0.000 1.088 8 F CA 0.844 58.789 58.000 -0.091 0.000 1.358 8 F CB -0.160 38.750 39.000 -0.149 0.000 1.040 8 F HN 0.026 nan 8.300 nan 0.000 0.505 9 L N -0.822 120.379 121.223 -0.036 0.000 2.109 9 L HA -0.130 4.210 4.340 -0.000 0.000 0.207 9 L C 2.651 179.472 176.870 -0.081 0.000 1.086 9 L CA 1.049 55.817 54.840 -0.120 0.000 0.760 9 L CB -1.063 40.959 42.059 -0.061 0.000 0.910 9 L HN 0.103 nan 8.230 nan 0.000 0.437 10 A N 0.392 123.198 122.820 -0.023 0.000 1.969 10 A HA -0.230 4.090 4.320 -0.000 0.000 0.218 10 A C 2.325 179.888 177.584 -0.035 0.000 1.169 10 A CA 1.608 53.636 52.037 -0.015 0.000 0.635 10 A CB -0.434 18.573 19.000 0.013 0.000 0.810 10 A HN 0.312 nan 8.150 nan 0.000 0.445 11 R N 0.828 121.305 120.500 -0.038 0.000 2.152 11 R HA -0.033 4.307 4.340 -0.000 0.000 0.232 11 R C 1.428 177.629 176.300 -0.166 0.000 1.117 11 R CA 1.051 57.115 56.100 -0.060 0.000 0.981 11 R CB -1.289 29.027 30.300 0.026 0.000 0.870 11 R HN 0.315 nan 8.270 nan 0.000 0.451 12 G N 1.322 109.987 108.800 -0.226 0.000 2.686 12 G HA2 -0.193 3.766 3.960 -0.000 0.000 0.280 12 G HA3 -0.193 3.766 3.960 -0.000 0.000 0.280 12 G C 0.416 175.215 174.900 -0.169 0.000 0.666 12 G CA 0.338 45.282 45.100 -0.261 0.000 2.114 12 G HN 0.514 nan 8.290 nan 0.000 0.553 13 N N 2.119 120.726 118.700 -0.155 0.000 2.223 13 N HA -0.143 4.597 4.740 -0.000 0.000 0.185 13 N C 2.019 177.454 175.510 -0.125 0.000 1.016 13 N CA 1.113 54.100 53.050 -0.105 0.000 0.863 13 N CB -0.132 38.304 38.487 -0.086 0.000 0.983 13 N HN 0.542 nan 8.380 nan 0.000 0.429 14 I N -0.445 120.012 120.570 -0.189 0.000 2.163 14 I HA -0.240 3.930 4.170 -0.000 0.000 0.243 14 I C 2.037 178.055 176.117 -0.165 0.000 1.085 14 I CA 0.822 61.999 61.300 -0.206 0.000 1.347 14 I CB -0.471 37.315 38.000 -0.357 0.000 1.044 14 I HN 0.008 nan 8.210 nan 0.000 0.408 15 V N 1.063 120.874 119.914 -0.171 0.000 2.392 15 V HA -0.309 3.811 4.120 -0.000 0.000 0.249 15 V C 1.997 178.040 176.094 -0.085 0.000 1.059 15 V CA 2.245 64.472 62.300 -0.121 0.000 1.051 15 V CB -0.788 30.970 31.823 -0.107 0.000 0.658 15 V HN 0.395 nan 8.190 nan 0.000 0.455 16 D N -0.160 120.191 120.400 -0.082 0.000 2.104 16 D HA -0.180 4.460 4.640 -0.000 0.000 0.194 16 D C 2.052 178.315 176.300 -0.061 0.000 0.994 16 D CA 1.280 55.242 54.000 -0.062 0.000 0.830 16 D CB -0.198 40.567 40.800 -0.058 0.000 0.959 16 D HN 0.347 nan 8.370 nan 0.000 0.452 17 L N 0.133 121.314 121.223 -0.069 0.000 2.027 17 L HA -0.127 4.213 4.340 -0.000 0.000 0.206 17 L C 2.151 178.990 176.870 -0.051 0.000 1.074 17 L CA 1.301 56.105 54.840 -0.060 0.000 0.745 17 L CB -0.264 41.756 42.059 -0.064 0.000 0.898 17 L HN 0.047 nan 8.230 nan 0.000 0.433 18 A N -0.607 122.178 122.820 -0.058 0.000 1.902 18 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 18 A C 2.173 179.739 177.584 -0.029 0.000 1.181 18 A CA 1.901 53.912 52.037 -0.042 0.000 0.623 18 A CB -0.939 18.031 19.000 -0.051 0.000 0.818 18 A HN 0.339 nan 8.150 nan 0.000 0.443 19 V N -0.106 119.787 119.914 -0.035 0.000 2.332 19 V HA -0.273 3.847 4.120 -0.000 0.000 0.248 19 V C 3.046 179.124 176.094 -0.026 0.000 1.055 19 V CA 1.956 64.241 62.300 -0.025 0.000 1.038 19 V CB -1.314 30.492 31.823 -0.029 0.000 0.651 19 V HN 0.630 nan 8.190 nan 0.000 0.450 20 A N 0.567 123.365 122.820 -0.037 0.000 1.877 20 A HA -0.177 4.143 4.320 -0.000 0.000 0.216 20 A C 2.449 180.017 177.584 -0.027 0.000 1.186 20 A CA 2.356 54.368 52.037 -0.042 0.000 0.620 20 A CB -0.831 18.137 19.000 -0.053 0.000 0.822 20 A HN 0.674 nan 8.150 nan 0.000 0.443 21 V N -2.429 117.475 119.914 -0.017 0.000 2.427 21 V HA -0.131 3.988 4.120 -0.000 0.000 0.248 21 V C 2.121 178.223 176.094 0.013 0.000 1.051 21 V CA 2.159 64.459 62.300 -0.001 0.000 1.048 21 V CB -1.019 30.804 31.823 0.000 0.000 0.666 21 V HN 0.187 nan 8.190 nan 0.000 0.456 22 V N 0.719 120.638 119.914 0.008 0.000 2.295 22 V HA -0.214 3.905 4.120 -0.000 0.000 0.246 22 V C 2.503 178.617 176.094 0.032 0.000 1.049 22 V CA 2.807 65.119 62.300 0.020 0.000 1.024 22 V CB -0.437 31.394 31.823 0.014 0.000 0.648 22 V HN 0.551 nan 8.190 nan 0.000 0.447 23 I N 0.201 120.783 120.570 0.021 0.000 2.353 23 I HA -0.081 4.089 4.170 -0.000 0.000 0.248 23 I C 2.572 178.724 176.117 0.059 0.000 1.119 23 I CA 1.466 62.786 61.300 0.032 0.000 1.417 23 I CB -0.972 37.026 38.000 -0.004 0.000 1.078 23 I HN 0.366 nan 8.210 nan 0.000 0.421 24 G N 1.064 109.883 108.800 0.031 0.000 2.421 24 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.216 24 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.216 24 G C 1.794 176.772 174.900 0.130 0.000 1.171 24 G CA 1.604 46.738 45.100 0.056 0.000 0.775 24 G HN 0.451 nan 8.290 nan 0.000 0.543 25 T N -0.118 114.492 114.554 0.093 0.000 2.777 25 T HA 0.147 4.497 4.350 -0.000 0.000 0.266 25 T C 2.615 177.379 174.700 0.106 0.000 1.040 25 T CA 1.733 63.889 62.100 0.093 0.000 1.141 25 T CB -0.487 68.417 68.868 0.061 0.000 0.868 25 T HN 0.349 nan 8.240 nan 0.000 0.444 26 A N 1.255 124.138 122.820 0.106 0.000 1.883 26 A HA 0.056 4.376 4.320 -0.000 0.000 0.217 26 A C 2.083 179.747 177.584 0.134 0.000 1.186 26 A CA 1.653 53.750 52.037 0.100 0.000 0.624 26 A CB -1.134 17.921 19.000 0.091 0.000 0.822 26 A HN 0.556 nan 8.150 nan 0.000 0.444 27 F N 1.975 121.935 119.950 0.017 0.000 2.146 27 F HA -0.156 4.371 4.527 -0.000 0.000 0.298 27 F C 2.658 178.472 175.800 0.024 0.000 1.096 27 F CA 2.427 60.437 58.000 0.017 0.000 1.275 27 F CB -0.795 38.210 39.000 0.009 0.000 1.008 27 F HN 0.322 nan 8.300 nan 0.000 0.480 28 T N -0.883 113.817 114.554 0.243 0.000 2.720 28 T HA -0.166 4.184 4.350 -0.000 0.000 0.268 28 T C 2.179 176.853 174.700 -0.043 0.000 1.037 28 T CA 1.221 63.372 62.100 0.085 0.000 1.144 28 T CB -1.315 67.662 68.868 0.181 0.000 0.864 28 T HN 0.321 nan 8.240 nan 0.000 0.444 29 A N 1.412 124.233 122.820 0.002 0.000 1.902 29 A HA 0.096 4.416 4.320 -0.000 0.000 0.217 29 A C 2.344 179.900 177.584 -0.046 0.000 1.181 29 A CA 1.524 53.558 52.037 -0.005 0.000 0.623 29 A CB -0.986 18.025 19.000 0.019 0.000 0.818 29 A HN 0.447 nan 8.150 nan 0.000 0.443 30 L N -0.112 121.051 121.223 -0.099 0.000 2.046 30 L HA -0.136 4.204 4.340 -0.000 0.000 0.208 30 L C 2.504 179.291 176.870 -0.138 0.000 1.077 30 L CA 1.846 56.617 54.840 -0.115 0.000 0.747 30 L CB -0.396 41.571 42.059 -0.154 0.000 0.896 30 L HN 0.212 nan 8.230 nan 0.000 0.432 31 V N -0.903 118.837 119.914 -0.290 0.000 2.307 31 V HA -0.285 3.835 4.120 -0.000 0.000 0.245 31 V C 2.610 178.689 176.094 -0.025 0.000 1.045 31 V CA 2.054 64.220 62.300 -0.224 0.000 1.024 31 V CB -1.620 30.000 31.823 -0.337 0.000 0.651 31 V HN 0.713 nan 8.190 nan 0.000 0.449 32 T N -2.116 112.427 114.554 -0.019 0.000 2.833 32 T HA -0.194 4.156 4.350 -0.000 0.000 0.269 32 T C 1.891 176.619 174.700 0.046 0.000 1.054 32 T CA 1.036 63.157 62.100 0.035 0.000 1.135 32 T CB -0.276 68.612 68.868 0.033 0.000 0.869 32 T HN 0.270 nan 8.240 nan 0.000 0.466 33 K N 0.486 120.905 120.400 0.032 0.000 2.097 33 K HA 0.061 4.381 4.320 -0.000 0.000 0.205 33 K C 1.893 178.519 176.600 0.043 0.000 1.050 33 K CA 0.941 57.243 56.287 0.025 0.000 0.938 33 K CB -0.719 31.789 32.500 0.014 0.000 0.718 33 K HN 0.527 nan 8.250 nan 0.000 0.442 34 F N 2.251 122.162 119.950 -0.065 0.000 2.146 34 F HA -0.175 4.352 4.527 -0.000 0.000 0.298 34 F C 2.065 177.836 175.800 -0.050 0.000 1.096 34 F CA 1.502 59.466 58.000 -0.059 0.000 1.275 34 F CB -0.574 38.381 39.000 -0.075 0.000 1.008 34 F HN -0.075 nan 8.300 nan 0.000 0.480 35 T N 0.501 115.227 114.554 0.287 0.000 2.684 35 T HA -0.187 4.163 4.350 -0.000 0.000 0.267 35 T C 1.430 176.123 174.700 -0.011 0.000 1.036 35 T CA 1.798 64.005 62.100 0.177 0.000 1.148 35 T CB -0.393 68.556 68.868 0.135 0.000 0.863 35 T HN 0.292 nan 8.240 nan 0.000 0.436 36 D N 1.093 121.480 120.400 -0.023 0.000 2.097 36 D HA -0.066 4.574 4.640 -0.000 0.000 0.197 36 D C 2.583 178.822 176.300 -0.101 0.000 0.984 36 D CA 1.593 55.563 54.000 -0.050 0.000 0.826 36 D CB -0.555 40.227 40.800 -0.030 0.000 0.973 36 D HN 0.509 nan 8.370 nan 0.000 0.460 37 S N 0.397 116.009 115.700 -0.147 0.000 2.345 37 S HA -0.086 4.384 4.470 -0.000 0.000 0.219 37 S C 1.987 176.438 174.600 -0.248 0.000 1.031 37 S CA 0.554 58.649 58.200 -0.175 0.000 0.984 37 S CB -0.250 62.846 63.200 -0.173 0.000 0.874 37 S HN 0.020 nan 8.310 nan 0.000 0.451 38 I N 2.263 122.566 120.570 -0.446 0.000 2.235 38 I HA 0.104 4.274 4.170 -0.000 0.000 0.241 38 I C 2.511 178.459 176.117 -0.283 0.000 1.085 38 I CA 0.571 61.581 61.300 -0.484 0.000 1.378 38 I CB -1.390 35.998 38.000 -1.020 0.000 1.076 38 I HN 0.328 nan 8.210 nan 0.000 0.415 39 I N 0.442 120.874 120.570 -0.229 0.000 2.277 39 I HA -0.204 3.966 4.170 -0.000 0.000 0.243 39 I C 2.405 178.486 176.117 -0.061 0.000 1.094 39 I CA 1.285 62.538 61.300 -0.079 0.000 1.393 39 I CB -0.749 37.260 38.000 0.015 0.000 1.078 39 I HN 0.166 nan 8.210 nan 0.000 0.417 40 T N 1.896 116.412 114.554 -0.063 0.000 2.746 40 T HA -0.077 4.273 4.350 -0.000 0.000 0.267 40 T C -0.471 174.198 174.700 -0.051 0.000 1.039 40 T CA 1.365 63.436 62.100 -0.048 0.000 1.142 40 T CB -1.523 67.320 68.868 -0.042 0.000 0.866 40 T HN 0.328 nan 8.240 nan 0.000 0.444 41 P HA -0.022 nan 4.420 nan 0.000 0.216 41 P C 1.352 178.623 177.300 -0.048 0.000 1.150 41 P CA 0.905 63.971 63.100 -0.057 0.000 0.837 41 P CB -0.121 31.538 31.700 -0.069 0.000 0.786 42 L N -0.483 120.709 121.223 -0.052 0.000 2.093 42 L HA -0.107 4.233 4.340 -0.000 0.000 0.208 42 L C 2.718 179.568 176.870 -0.033 0.000 1.085 42 L CA 1.467 56.283 54.840 -0.040 0.000 0.755 42 L CB -1.405 40.631 42.059 -0.038 0.000 0.904 42 L HN -0.107 nan 8.230 nan 0.000 0.435 43 I N -0.179 120.370 120.570 -0.034 0.000 2.226 43 I HA -0.270 3.900 4.170 -0.000 0.000 0.245 43 I C 2.002 178.102 176.117 -0.029 0.000 1.100 43 I CA 1.295 62.576 61.300 -0.031 0.000 1.374 43 I CB -1.447 36.533 38.000 -0.033 0.000 1.057 43 I HN 0.317 nan 8.210 nan 0.000 0.413 44 N N 0.682 119.364 118.700 -0.030 0.000 2.244 44 N HA -0.158 4.582 4.740 -0.000 0.000 0.183 44 N C 1.936 177.432 175.510 -0.024 0.000 1.016 44 N CA 0.693 53.727 53.050 -0.027 0.000 0.866 44 N CB -0.350 38.120 38.487 -0.029 0.000 0.980 44 N HN 0.216 nan 8.380 nan 0.000 0.430 45 R N 1.110 121.595 120.500 -0.025 0.000 2.081 45 R HA 0.002 4.342 4.340 -0.000 0.000 0.235 45 R C 1.811 178.099 176.300 -0.019 0.000 1.131 45 R CA 1.003 57.090 56.100 -0.022 0.000 0.960 45 R CB -0.539 29.748 30.300 -0.022 0.000 0.856 45 R HN 0.296 nan 8.270 nan 0.000 0.436 46 I N 0.091 120.649 120.570 -0.019 0.000 2.162 46 I HA -0.081 4.089 4.170 -0.000 0.000 0.238 46 I C 1.433 177.540 176.117 -0.017 0.000 1.076 46 I CA 0.953 62.242 61.300 -0.017 0.000 1.353 46 I CB -0.992 36.998 38.000 -0.018 0.000 1.063 46 I HN 0.276 nan 8.210 nan 0.000 0.408 47 G N 1.939 110.728 108.800 -0.019 0.000 2.040 47 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.246 47 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.246 47 G C 0.493 175.383 174.900 -0.016 0.000 0.758 47 G CA 0.399 45.488 45.100 -0.019 0.000 1.069 47 G HN 0.285 nan 8.290 nan 0.000 0.367 48 V N 1.262 121.167 119.914 -0.015 0.000 3.331 48 V HA 0.034 4.154 4.120 -0.000 0.000 0.332 48 V C 1.544 177.630 176.094 -0.013 0.000 1.341 48 V CA 0.216 62.508 62.300 -0.013 0.000 1.218 48 V CB -0.564 31.253 31.823 -0.011 0.000 1.152 48 V HN 0.598 nan 8.190 nan 0.000 0.445 49 N N 1.950 120.641 118.700 -0.015 0.000 2.077 49 N HA 0.163 4.903 4.740 -0.000 0.000 0.236 49 N C 1.292 176.793 175.510 -0.015 0.000 1.060 49 N CA 0.629 53.669 53.050 -0.016 0.000 1.130 49 N CB -0.561 37.914 38.487 -0.020 0.000 1.478 49 N HN 0.304 nan 8.380 nan 0.000 0.586 50 A N 1.584 124.395 122.820 -0.016 0.000 1.829 50 A HA -0.197 4.123 4.320 -0.000 0.000 0.338 50 A C 0.585 178.162 177.584 -0.012 0.000 0.916 50 A CA 0.853 52.881 52.037 -0.014 0.000 1.518 50 A CB -1.081 17.910 19.000 -0.014 0.000 0.646 50 A HN 0.472 nan 8.150 nan 0.000 0.228 51 Q N 1.032 120.825 119.800 -0.012 0.000 2.270 51 Q HA 0.782 5.122 4.340 -0.000 0.000 0.167 51 Q C 0.747 176.742 176.000 -0.009 0.000 1.023 51 Q CA 0.613 56.410 55.803 -0.010 0.000 1.070 51 Q CB 0.991 29.723 28.738 -0.009 0.000 1.504 51 Q HN 1.455 nan 8.270 nan 0.000 0.536 52 S N -1.468 114.227 115.700 -0.008 0.000 2.680 52 S HA 0.637 5.107 4.470 -0.000 0.000 0.276 52 S C -1.861 172.735 174.600 -0.006 0.000 1.189 52 S CA -0.743 57.453 58.200 -0.007 0.000 0.909 52 S CB 1.011 64.206 63.200 -0.007 0.000 1.227 52 S HN 0.560 nan 8.310 nan 0.000 0.501 53 D N -0.761 119.636 120.400 -0.006 0.000 2.722 53 D HA 0.431 5.071 4.640 -0.000 0.000 0.231 53 D C -0.981 175.317 176.300 -0.005 0.000 1.218 53 D CA -0.361 53.636 54.000 -0.005 0.000 0.753 53 D CB 1.854 42.651 40.800 -0.005 0.000 1.471 53 D HN 0.720 nan 8.370 nan 0.000 0.455 54 V N 0.961 120.872 119.914 -0.004 0.000 2.843 54 V HA 0.454 4.574 4.120 -0.000 0.000 0.305 54 V C 1.195 177.286 176.094 -0.004 0.000 1.120 54 V CA 0.833 63.131 62.300 -0.004 0.000 1.254 54 V CB 0.636 32.457 31.823 -0.004 0.000 0.901 54 V HN 0.716 nan 8.190 nan 0.000 0.503 55 G N 4.283 113.080 108.800 -0.004 0.000 2.954 55 G HA2 0.623 4.583 3.960 -0.000 0.000 0.290 55 G HA3 0.623 4.583 3.960 -0.000 0.000 0.290 55 G C -0.816 174.082 174.900 -0.004 0.000 1.574 55 G CA -0.421 44.676 45.100 -0.004 0.000 1.088 55 G HN 0.643 nan 8.290 nan 0.000 0.557 56 I N 3.561 124.129 120.570 -0.003 0.000 2.692 56 I HA 0.190 4.360 4.170 -0.000 0.000 0.285 56 I C 0.390 176.506 176.117 -0.003 0.000 1.191 56 I CA -0.510 60.788 61.300 -0.003 0.000 1.128 56 I CB 0.983 38.981 38.000 -0.003 0.000 1.585 56 I HN 0.236 nan 8.210 nan 0.000 0.558 57 L N 4.666 125.887 121.223 -0.003 0.000 2.745 57 L HA -0.020 4.320 4.340 -0.000 0.000 0.273 57 L C 1.333 178.202 176.870 -0.002 0.000 1.156 57 L CA 0.430 55.269 54.840 -0.002 0.000 0.982 57 L CB -0.124 41.934 42.059 -0.002 0.000 1.295 57 L HN 0.538 nan 8.230 nan 0.000 0.483 58 R N 4.644 125.143 120.500 -0.002 0.000 3.688 58 R HA 0.097 4.437 4.340 -0.000 0.000 0.194 58 R C 0.090 176.389 176.300 -0.001 0.000 1.677 58 R CA 0.260 56.359 56.100 -0.002 0.000 1.351 58 R CB -0.134 30.166 30.300 -0.002 0.000 1.338 58 R HN 0.732 nan 8.270 nan 0.000 0.731 59 I N -1.036 119.533 120.570 -0.002 0.000 4.471 59 I HA 0.034 4.204 4.170 -0.000 0.000 0.397 59 I C 0.763 176.879 176.117 -0.001 0.000 0.751 59 I CA 0.709 62.008 61.300 -0.001 0.000 1.418 59 I CB 0.324 38.323 38.000 -0.001 0.000 3.184 59 I HN 0.395 nan 8.210 nan 0.000 0.936 60 G N 0.333 109.132 108.800 -0.002 0.000 2.645 60 G HA2 0.418 4.378 3.960 -0.000 0.000 0.210 60 G HA3 0.418 4.378 3.960 -0.000 0.000 0.210 60 G C 0.674 175.572 174.900 -0.002 0.000 1.304 60 G CA 0.758 45.857 45.100 -0.002 0.000 0.556 60 G HN 0.033 nan 8.290 nan 0.000 1.003 61 I N -0.983 119.586 120.570 -0.002 0.000 2.164 61 I HA 0.605 4.775 4.170 -0.000 0.000 0.197 61 I C 0.257 176.372 176.117 -0.002 0.000 0.374 61 I CA 0.205 61.504 61.300 -0.002 0.000 3.258 61 I CB 0.464 38.463 38.000 -0.003 0.000 1.510 61 I HN 0.540 nan 8.210 nan 0.000 0.537 62 G N -0.014 108.784 108.800 -0.003 0.000 2.141 62 G HA2 0.468 4.428 3.960 -0.000 0.000 0.177 62 G HA3 0.468 4.428 3.960 -0.000 0.000 0.177 62 G C -0.268 174.630 174.900 -0.003 0.000 1.510 62 G CA 0.123 45.222 45.100 -0.003 0.000 1.082 62 G HN 1.128 nan 8.290 nan 0.000 0.622 63 G N -0.249 108.549 108.800 -0.003 0.000 4.167 63 G HA2 0.773 4.733 3.960 -0.000 0.000 0.201 63 G HA3 0.773 4.733 3.960 -0.000 0.000 0.201 63 G C 0.665 175.563 174.900 -0.004 0.000 1.186 63 G CA 1.538 46.636 45.100 -0.004 0.000 0.979 63 G HN 2.302 nan 8.290 nan 0.000 0.460 64 G N -0.849 107.948 108.800 -0.004 0.000 2.355 64 G HA2 0.575 4.535 3.960 -0.000 0.000 0.296 64 G HA3 0.575 4.535 3.960 -0.000 0.000 0.296 64 G C -2.316 172.581 174.900 -0.005 0.000 1.507 64 G CA 0.032 45.129 45.100 -0.005 0.000 0.823 64 G HN 0.646 nan 8.290 nan 0.000 0.569 65 Q N -0.594 119.202 119.800 -0.005 0.000 2.391 65 Q HA 0.751 5.091 4.340 -0.000 0.000 0.279 65 Q C -0.492 175.504 176.000 -0.007 0.000 1.028 65 Q CA -0.208 55.592 55.803 -0.006 0.000 0.836 65 Q CB 2.249 30.984 28.738 -0.006 0.000 1.414 65 Q HN 1.289 nan 8.270 nan 0.000 0.397 66 T N 0.046 114.595 114.554 -0.008 0.000 2.907 66 T HA 0.761 5.111 4.350 -0.000 0.000 0.292 66 T C -0.501 174.193 174.700 -0.009 0.000 1.043 66 T CA -0.718 61.377 62.100 -0.009 0.000 1.003 66 T CB 0.790 69.653 68.868 -0.009 0.000 1.084 66 T HN 0.554 nan 8.240 nan 0.000 0.483 67 I N 2.319 122.882 120.570 -0.010 0.000 2.405 67 I HA 0.270 4.440 4.170 -0.000 0.000 0.280 67 I C -0.880 175.229 176.117 -0.013 0.000 1.027 67 I CA -0.758 60.535 61.300 -0.012 0.000 1.161 67 I CB 0.911 38.904 38.000 -0.011 0.000 1.300 67 I HN 0.723 nan 8.210 nan 0.000 0.463 68 D N 6.603 126.994 120.400 -0.015 0.000 2.317 68 D HA 0.213 4.853 4.640 -0.000 0.000 0.252 68 D C 0.976 177.265 176.300 -0.020 0.000 1.174 68 D CA -0.172 53.818 54.000 -0.017 0.000 0.866 68 D CB 1.744 42.534 40.800 -0.016 0.000 1.127 68 D HN 0.416 nan 8.370 nan 0.000 0.467 69 L N 2.516 123.727 121.223 -0.021 0.000 2.357 69 L HA -0.033 4.307 4.340 -0.000 0.000 0.211 69 L C 2.260 179.113 176.870 -0.029 0.000 1.075 69 L CA 0.117 54.942 54.840 -0.025 0.000 0.830 69 L CB -0.307 41.738 42.059 -0.024 0.000 0.996 69 L HN 0.457 nan 8.230 nan 0.000 0.467 70 N N 0.716 119.399 118.700 -0.027 0.000 2.149 70 N HA -0.195 4.545 4.740 -0.000 0.000 0.188 70 N C 1.735 177.227 175.510 -0.030 0.000 1.019 70 N CA 1.658 54.690 53.050 -0.029 0.000 0.857 70 N CB -0.803 37.669 38.487 -0.026 0.000 0.997 70 N HN 0.260 nan 8.380 nan 0.000 0.426 71 V N 0.638 120.536 119.914 -0.026 0.000 2.379 71 V HA -0.107 4.013 4.120 -0.000 0.000 0.245 71 V C 2.471 178.549 176.094 -0.027 0.000 1.044 71 V CA 1.030 63.316 62.300 -0.024 0.000 1.036 71 V CB -0.641 31.170 31.823 -0.020 0.000 0.664 71 V HN 0.255 nan 8.190 nan 0.000 0.453 72 L N -0.099 121.105 121.223 -0.032 0.000 2.042 72 L HA -0.128 4.212 4.340 -0.000 0.000 0.210 72 L C 2.250 179.090 176.870 -0.051 0.000 1.076 72 L CA 2.609 57.425 54.840 -0.039 0.000 0.749 72 L CB -0.663 41.373 42.059 -0.038 0.000 0.893 72 L HN 0.439 nan 8.230 nan 0.000 0.432 73 L N -1.635 119.556 121.223 -0.054 0.000 2.109 73 L HA -0.147 4.193 4.340 -0.000 0.000 0.207 73 L C 2.630 179.458 176.870 -0.071 0.000 1.086 73 L CA 1.563 56.358 54.840 -0.075 0.000 0.760 73 L CB -0.369 41.648 42.059 -0.070 0.000 0.910 73 L HN 0.430 nan 8.230 nan 0.000 0.437 74 S N -0.477 115.196 115.700 -0.045 0.000 2.368 74 S HA -0.196 4.273 4.470 -0.000 0.000 0.225 74 S C 2.086 176.680 174.600 -0.011 0.000 1.030 74 S CA 1.306 59.489 58.200 -0.029 0.000 0.999 74 S CB -0.296 62.892 63.200 -0.021 0.000 0.844 74 S HN 0.619 nan 8.310 nan 0.000 0.459 75 A N 1.158 123.972 122.820 -0.010 0.000 1.929 75 A HA 0.330 4.650 4.320 -0.000 0.000 0.216 75 A C 2.469 180.075 177.584 0.037 0.000 1.176 75 A CA 1.621 53.668 52.037 0.017 0.000 0.628 75 A CB -1.327 17.672 19.000 -0.003 0.000 0.816 75 A HN 0.753 nan 8.150 nan 0.000 0.444 76 A N 0.225 123.030 122.820 -0.025 0.000 1.877 76 A HA -0.113 4.207 4.320 -0.000 0.000 0.216 76 A C 2.096 179.632 177.584 -0.079 0.000 1.186 76 A CA 1.605 53.609 52.037 -0.056 0.000 0.620 76 A CB -0.631 18.264 19.000 -0.175 0.000 0.822 76 A HN 0.500 nan 8.150 nan 0.000 0.443 77 I N -0.064 120.431 120.570 -0.124 0.000 2.315 77 I HA -0.242 3.928 4.170 -0.000 0.000 0.248 77 I C 2.402 178.535 176.117 0.026 0.000 1.117 77 I CA 1.580 62.807 61.300 -0.122 0.000 1.404 77 I CB -0.504 37.439 38.000 -0.094 0.000 1.071 77 I HN 0.509 nan 8.210 nan 0.000 0.419 78 N N 1.533 120.279 118.700 0.077 0.000 2.104 78 N HA -0.284 4.456 4.740 -0.000 0.000 0.190 78 N C 1.878 177.505 175.510 0.195 0.000 1.024 78 N CA 1.628 54.748 53.050 0.117 0.000 0.853 78 N CB -0.396 38.160 38.487 0.114 0.000 1.008 78 N HN 0.238 nan 8.380 nan 0.000 0.424 79 F N -0.069 119.941 119.950 0.099 0.000 2.102 79 F HA -0.040 4.487 4.527 -0.000 0.000 0.298 79 F C 1.708 177.677 175.800 0.282 0.000 1.105 79 F CA 1.202 59.311 58.000 0.183 0.000 1.239 79 F CB -0.536 38.595 39.000 0.218 0.000 0.991 79 F HN -0.006 nan 8.300 nan 0.000 0.474 80 F N 0.435 120.405 119.950 0.034 0.000 2.134 80 F HA -0.190 4.337 4.527 -0.000 0.000 0.299 80 F C 2.328 177.965 175.800 -0.272 0.000 1.097 80 F CA 1.103 59.015 58.000 -0.147 0.000 1.264 80 F CB -1.279 37.603 39.000 -0.197 0.000 1.001 80 F HN -0.045 nan 8.300 nan 0.000 0.479 81 L N -0.503 120.706 121.223 -0.024 0.000 2.131 81 L HA -0.240 4.100 4.340 -0.000 0.000 0.210 81 L C 2.299 179.166 176.870 -0.006 0.000 1.092 81 L CA 1.290 56.066 54.840 -0.108 0.000 0.759 81 L CB -0.727 41.264 42.059 -0.114 0.000 0.903 81 L HN 0.144 nan 8.230 nan 0.000 0.435 82 I N -0.302 120.271 120.570 0.005 0.000 2.286 82 I HA -0.202 3.968 4.170 -0.000 0.000 0.245 82 I C 2.831 179.001 176.117 0.089 0.000 1.104 82 I CA 1.011 62.351 61.300 0.067 0.000 1.397 82 I CB -0.555 37.473 38.000 0.046 0.000 1.072 82 I HN 0.138 nan 8.210 nan 0.000 0.417 83 A N 1.160 123.950 122.820 -0.051 0.000 1.877 83 A HA -0.178 4.142 4.320 -0.000 0.000 0.216 83 A C 2.095 179.855 177.584 0.294 0.000 1.186 83 A CA 1.509 53.549 52.037 0.006 0.000 0.620 83 A CB -0.888 18.011 19.000 -0.169 0.000 0.822 83 A HN 0.296 nan 8.150 nan 0.000 0.443 84 F N 0.238 120.224 119.950 0.060 0.000 2.134 84 F HA -0.088 4.439 4.527 -0.000 0.000 0.299 84 F C 2.802 178.736 175.800 0.223 0.000 1.097 84 F CA 0.525 58.649 58.000 0.206 0.000 1.264 84 F CB -0.940 38.134 39.000 0.124 0.000 1.001 84 F HN 0.270 nan 8.300 nan 0.000 0.479 85 A N -0.564 122.474 122.820 0.363 0.000 1.873 85 A HA -0.111 4.209 4.320 -0.000 0.000 0.215 85 A C 2.431 180.170 177.584 0.258 0.000 1.186 85 A CA 1.734 53.952 52.037 0.303 0.000 0.616 85 A CB -1.299 17.919 19.000 0.364 0.000 0.823 85 A HN 0.230 nan 8.150 nan 0.000 0.442 86 V N -1.049 118.995 119.914 0.217 0.000 2.323 86 V HA -0.204 3.916 4.120 -0.000 0.000 0.244 86 V C 2.264 178.396 176.094 0.064 0.000 1.041 86 V CA 2.452 64.770 62.300 0.031 0.000 1.025 86 V CB -0.688 31.134 31.823 -0.002 0.000 0.656 86 V HN 0.711 nan 8.190 nan 0.000 0.451 87 Y N -0.134 120.180 120.300 0.024 0.000 2.163 87 Y HA -0.190 4.360 4.550 -0.000 0.000 0.288 87 Y C 2.071 177.980 175.900 0.015 0.000 1.136 87 Y CA 2.283 60.373 58.100 -0.015 0.000 1.147 87 Y CB -0.717 37.708 38.460 -0.057 0.000 0.987 87 Y HN 0.317 nan 8.280 nan 0.000 0.509 88 F N -0.046 119.632 119.950 -0.454 0.000 2.128 88 F HA -0.086 4.441 4.527 -0.000 0.000 0.295 88 F C 2.102 177.731 175.800 -0.285 0.000 1.100 88 F CA 1.498 59.175 58.000 -0.537 0.000 1.260 88 F CB -0.714 38.155 39.000 -0.219 0.000 1.009 88 F HN 0.219 nan 8.300 nan 0.000 0.476 89 L N -0.650 120.683 121.223 0.183 0.000 2.023 89 L HA -0.083 4.257 4.340 -0.000 0.000 0.205 89 L C 2.123 178.982 176.870 -0.019 0.000 1.073 89 L CA 1.512 56.420 54.840 0.113 0.000 0.745 89 L CB -0.713 41.399 42.059 0.088 0.000 0.900 89 L HN -0.001 nan 8.230 nan 0.000 0.435 90 V N -1.622 118.250 119.914 -0.071 0.000 2.346 90 V HA -0.163 3.957 4.120 -0.000 0.000 0.244 90 V C 2.339 178.388 176.094 -0.076 0.000 1.037 90 V CA 1.413 63.657 62.300 -0.093 0.000 1.029 90 V CB -0.194 31.542 31.823 -0.144 0.000 0.663 90 V HN 0.270 nan 8.190 nan 0.000 0.454 91 V N 0.230 120.078 119.914 -0.109 0.000 2.379 91 V HA -0.210 3.910 4.120 -0.000 0.000 0.245 91 V C 2.336 178.340 176.094 -0.150 0.000 1.044 91 V CA 2.070 64.326 62.300 -0.074 0.000 1.036 91 V CB -0.479 31.382 31.823 0.064 0.000 0.664 91 V HN 0.558 nan 8.190 nan 0.000 0.453 92 L N 1.633 122.637 121.223 -0.365 0.000 2.017 92 L HA -0.073 4.267 4.340 -0.000 0.000 0.208 92 L C 0.305 177.064 176.870 -0.186 0.000 1.073 92 L CA 2.058 56.685 54.840 -0.354 0.000 0.745 92 L CB -1.425 40.282 42.059 -0.588 0.000 0.894 92 L HN 0.298 nan 8.230 nan 0.000 0.432 93 P HA -0.219 nan 4.420 nan 0.000 0.217 93 P C 1.297 178.599 177.300 0.003 0.000 1.154 93 P CA 1.505 64.570 63.100 -0.057 0.000 0.841 93 P CB -0.297 31.385 31.700 -0.030 0.000 0.788 94 Y N 1.012 121.258 120.300 -0.090 0.000 2.263 94 Y HA -0.099 4.451 4.550 -0.000 0.000 0.292 94 Y C 2.388 178.252 175.900 -0.061 0.000 1.130 94 Y CA 1.611 59.671 58.100 -0.068 0.000 1.179 94 Y CB -0.871 37.552 38.460 -0.061 0.000 0.998 94 Y HN -0.127 nan 8.280 nan 0.000 0.532 95 N N -1.288 117.438 118.700 0.044 0.000 2.216 95 N HA -0.134 4.606 4.740 -0.000 0.000 0.183 95 N C 1.714 177.178 175.510 -0.077 0.000 1.017 95 N CA 1.827 54.868 53.050 -0.014 0.000 0.861 95 N CB -0.233 38.258 38.487 0.007 0.000 0.986 95 N HN 0.199 nan 8.380 nan 0.000 0.428 96 T N 0.420 114.921 114.554 -0.087 0.000 2.857 96 T HA 0.036 4.386 4.350 -0.000 0.000 0.266 96 T C 1.758 176.388 174.700 -0.116 0.000 1.048 96 T CA 0.580 62.622 62.100 -0.096 0.000 1.139 96 T CB -0.072 68.738 68.868 -0.096 0.000 0.874 96 T HN 0.163 nan 8.240 nan 0.000 0.455 97 L N 0.208 121.339 121.223 -0.154 0.000 2.156 97 L HA 0.008 4.348 4.340 -0.000 0.000 0.208 97 L C 2.941 179.669 176.870 -0.237 0.000 1.095 97 L CA 0.883 55.608 54.840 -0.192 0.000 0.770 97 L CB -0.382 41.541 42.059 -0.227 0.000 0.914 97 L HN 0.047 nan 8.230 nan 0.000 0.439 98 R N 0.457 120.780 120.500 -0.295 0.000 2.090 98 R HA -0.071 4.268 4.340 -0.000 0.000 0.228 98 R C 2.182 178.396 176.300 -0.143 0.000 1.110 98 R CA 1.016 56.964 56.100 -0.253 0.000 0.973 98 R CB -0.195 29.960 30.300 -0.241 0.000 0.869 98 R HN 0.338 nan 8.270 nan 0.000 0.440 99 K N 0.535 120.866 120.400 -0.115 0.000 2.031 99 K HA -0.065 4.255 4.320 -0.000 0.000 0.205 99 K C 1.918 178.474 176.600 -0.074 0.000 1.049 99 K CA 1.010 57.250 56.287 -0.079 0.000 0.939 99 K CB 0.002 32.463 32.500 -0.066 0.000 0.717 99 K HN 0.092 nan 8.250 nan 0.000 0.438 100 K N -0.189 120.162 120.400 -0.082 0.000 2.365 100 K HA -0.025 4.295 4.320 -0.000 0.000 0.199 100 K C 0.355 176.913 176.600 -0.071 0.000 1.045 100 K CA 0.569 56.815 56.287 -0.069 0.000 0.962 100 K CB 0.158 32.617 32.500 -0.068 0.000 0.759 100 K HN 0.356 nan 8.250 nan 0.000 0.469 101 G N 2.064 110.810 108.800 -0.090 0.000 2.738 101 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.262 101 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.262 101 G C -0.172 174.677 174.900 -0.085 0.000 1.032 101 G CA 0.108 45.156 45.100 -0.086 0.000 1.278 101 G HN 0.427 nan 8.290 nan 0.000 0.537 102 E N -1.056 119.077 120.200 -0.111 0.000 2.652 102 E HA 0.093 4.443 4.350 -0.000 0.000 0.197 102 E C 0.685 177.221 176.600 -0.107 0.000 0.936 102 E CA -0.060 56.284 56.400 -0.094 0.000 1.638 102 E CB 0.816 30.464 29.700 -0.086 0.000 1.884 102 E HN 0.394 nan 8.360 nan 0.000 1.005 103 V N 3.044 122.853 119.914 -0.176 0.000 2.405 103 V HA 0.153 4.273 4.120 -0.000 0.000 0.264 103 V C 0.144 176.165 176.094 -0.122 0.000 1.048 103 V CA 0.006 62.197 62.300 -0.182 0.000 0.966 103 V CB 0.779 32.336 31.823 -0.442 0.000 1.015 103 V HN 0.150 nan 8.190 nan 0.000 0.477 104 E N 4.112 124.280 120.200 -0.053 0.000 2.359 104 E HA 0.577 4.927 4.350 -0.000 0.000 0.255 104 E C -0.434 176.166 176.600 0.000 0.000 1.191 104 E CA -0.346 56.036 56.400 -0.030 0.000 0.952 104 E CB 1.041 30.729 29.700 -0.020 0.000 1.152 104 E HN 0.710 nan 8.360 nan 0.000 0.496 105 Q N 0.427 120.228 119.800 0.002 0.000 2.574 105 Q HA 0.156 4.496 4.340 -0.000 0.000 0.265 105 Q C -2.305 173.698 176.000 0.005 0.000 0.975 105 Q CA -1.372 54.439 55.803 0.014 0.000 0.923 105 Q CB 1.816 30.571 28.738 0.029 0.000 1.518 105 Q HN 0.404 nan 8.270 nan 0.000 0.401 106 P HA -0.162 nan 4.420 nan 0.000 0.215 106 P C 1.014 178.315 177.300 0.001 0.000 1.153 106 P CA 2.015 65.116 63.100 0.001 0.000 0.853 106 P CB 0.053 31.753 31.700 0.001 0.000 0.788 107 G N 0.346 109.148 108.800 0.004 0.000 2.440 107 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.218 107 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.218 107 G C 1.081 175.981 174.900 0.000 0.000 1.154 107 G CA 1.176 46.278 45.100 0.003 0.000 0.767 107 G HN 0.207 nan 8.290 nan 0.000 0.552 108 D N 0.320 120.720 120.400 -0.000 0.000 2.117 108 D HA -0.043 4.597 4.640 -0.000 0.000 0.198 108 D C 2.950 179.245 176.300 -0.008 0.000 0.982 108 D CA 1.729 55.726 54.000 -0.006 0.000 0.828 108 D CB -0.587 40.206 40.800 -0.010 0.000 0.967 108 D HN 0.399 nan 8.370 nan 0.000 0.464 109 T N -0.573 113.977 114.554 -0.007 0.000 2.833 109 T HA -0.196 4.154 4.350 -0.000 0.000 0.269 109 T C 1.839 176.536 174.700 -0.006 0.000 1.054 109 T CA 0.990 63.086 62.100 -0.008 0.000 1.135 109 T CB -0.384 68.480 68.868 -0.007 0.000 0.869 109 T HN 0.202 nan 8.240 nan 0.000 0.466 110 Q N 0.554 120.351 119.800 -0.004 0.000 2.084 110 Q HA -0.034 4.306 4.340 -0.000 0.000 0.202 110 Q C 2.663 178.660 176.000 -0.004 0.000 0.978 110 Q CA 1.240 57.041 55.803 -0.004 0.000 0.844 110 Q CB -0.532 28.205 28.738 -0.002 0.000 0.898 110 Q HN 0.420 nan 8.270 nan 0.000 0.426 111 V N 0.508 120.420 119.914 -0.005 0.000 2.332 111 V HA -0.246 3.874 4.120 -0.000 0.000 0.248 111 V C 2.282 178.372 176.094 -0.007 0.000 1.055 111 V CA 1.539 63.836 62.300 -0.005 0.000 1.038 111 V CB -0.514 31.305 31.823 -0.006 0.000 0.651 111 V HN 0.193 nan 8.190 nan 0.000 0.450 112 V N -0.299 119.610 119.914 -0.008 0.000 2.343 112 V HA -0.265 3.855 4.120 -0.000 0.000 0.247 112 V C 2.284 178.374 176.094 -0.007 0.000 1.051 112 V CA 1.925 64.220 62.300 -0.009 0.000 1.036 112 V CB -0.584 31.232 31.823 -0.010 0.000 0.654 112 V HN 0.443 nan 8.190 nan 0.000 0.451 113 L N -0.975 120.244 121.223 -0.006 0.000 2.027 113 L HA -0.143 4.197 4.340 -0.000 0.000 0.206 113 L C 2.509 179.376 176.870 -0.005 0.000 1.074 113 L CA 1.072 55.908 54.840 -0.005 0.000 0.745 113 L CB -0.546 41.510 42.059 -0.005 0.000 0.898 113 L HN 0.287 nan 8.230 nan 0.000 0.433 114 L N -0.256 120.965 121.223 -0.004 0.000 2.046 114 L HA -0.196 4.144 4.340 -0.000 0.000 0.208 114 L C 2.632 179.499 176.870 -0.004 0.000 1.077 114 L CA 2.019 56.857 54.840 -0.004 0.000 0.747 114 L CB -1.591 40.466 42.059 -0.003 0.000 0.896 114 L HN 0.317 nan 8.230 nan 0.000 0.432 115 T N -0.568 113.983 114.554 -0.005 0.000 2.708 115 T HA -0.186 4.164 4.350 -0.000 0.000 0.266 115 T C 1.755 176.452 174.700 -0.006 0.000 1.037 115 T CA 1.337 63.434 62.100 -0.006 0.000 1.146 115 T CB -0.080 68.784 68.868 -0.007 0.000 0.865 115 T HN 0.419 nan 8.240 nan 0.000 0.435 116 E N 0.584 120.780 120.200 -0.006 0.000 2.077 116 E HA -0.085 4.265 4.350 -0.000 0.000 0.193 116 E C 2.262 178.860 176.600 -0.005 0.000 0.989 116 E CA 0.835 57.232 56.400 -0.006 0.000 0.800 116 E CB -0.192 29.505 29.700 -0.006 0.000 0.746 116 E HN 0.374 nan 8.360 nan 0.000 0.452 117 I N 1.239 121.807 120.570 -0.004 0.000 2.208 117 I HA -0.271 3.899 4.170 -0.000 0.000 0.245 117 I C 2.653 178.768 176.117 -0.003 0.000 1.097 117 I CA 1.333 62.630 61.300 -0.004 0.000 1.363 117 I CB -1.007 36.991 38.000 -0.003 0.000 1.051 117 I HN 0.144 nan 8.210 nan 0.000 0.413 118 R N 1.206 121.704 120.500 -0.004 0.000 2.083 118 R HA -0.208 4.132 4.340 -0.000 0.000 0.237 118 R C 1.811 178.109 176.300 -0.004 0.000 1.137 118 R CA 2.130 58.228 56.100 -0.004 0.000 0.951 118 R CB -0.168 30.129 30.300 -0.004 0.000 0.851 118 R HN 0.270 nan 8.270 nan 0.000 0.434 119 D N 0.789 121.187 120.400 -0.004 0.000 2.117 119 D HA -0.157 4.483 4.640 -0.000 0.000 0.197 119 D C 2.028 178.326 176.300 -0.004 0.000 0.987 119 D CA 1.268 55.266 54.000 -0.004 0.000 0.829 119 D CB -0.187 40.610 40.800 -0.005 0.000 0.961 119 D HN 0.307 nan 8.370 nan 0.000 0.460 120 L N -0.162 121.059 121.223 -0.004 0.000 2.072 120 L HA -0.093 4.247 4.340 -0.000 0.000 0.205 120 L C 2.349 179.217 176.870 -0.003 0.000 1.079 120 L CA 0.398 55.236 54.840 -0.003 0.000 0.752 120 L CB -0.422 41.635 42.059 -0.003 0.000 0.906 120 L HN 0.072 nan 8.230 nan 0.000 0.436 121 L N 0.575 121.797 121.223 -0.003 0.000 2.131 121 L HA -0.145 4.195 4.340 -0.000 0.000 0.210 121 L C 2.631 179.499 176.870 -0.003 0.000 1.092 121 L CA 1.887 56.726 54.840 -0.003 0.000 0.759 121 L CB -0.688 41.370 42.059 -0.002 0.000 0.903 121 L HN 0.161 nan 8.230 nan 0.000 0.435 122 A N -1.728 121.090 122.820 -0.003 0.000 1.929 122 A HA -0.167 4.153 4.320 -0.000 0.000 0.216 122 A C 2.133 179.716 177.584 -0.003 0.000 1.176 122 A CA 1.146 53.182 52.037 -0.003 0.000 0.628 122 A CB -0.383 18.615 19.000 -0.003 0.000 0.816 122 A HN 0.517 nan 8.150 nan 0.000 0.444 123 Q N -0.429 119.369 119.800 -0.003 0.000 2.119 123 Q HA -0.118 4.222 4.340 -0.000 0.000 0.201 123 Q C 2.094 178.092 176.000 -0.003 0.000 0.972 123 Q CA 1.898 57.699 55.803 -0.003 0.000 0.847 123 Q CB -0.829 27.907 28.738 -0.003 0.000 0.903 123 Q HN 0.653 nan 8.270 nan 0.000 0.433 124 T N 1.451 116.003 114.554 -0.002 0.000 2.833 124 T HA -0.086 4.264 4.350 -0.000 0.000 0.269 124 T C 0.786 175.484 174.700 -0.002 0.000 1.054 124 T CA 0.965 63.064 62.100 -0.002 0.000 1.135 124 T CB -0.054 68.813 68.868 -0.002 0.000 0.869 124 T HN 0.230 nan 8.240 nan 0.000 0.466 125 N N 0.000 118.699 118.700 -0.002 0.000 1.763 125 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 125 N CA 0.000 53.049 53.050 -0.002 0.000 0.885 125 N CB 0.000 38.486 38.487 -0.002 0.000 1.341 125 N HN 0.000 nan 8.380 nan 0.000 0.667