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 2w57_1_B DATA FIRST_RESID 3 DATA SEQUENCE DNNQALKDAG LKVTLPRLKI LEVLQQPECQ HISAEELYKK LIDLGEEIGL DATA SEQUENCE ATVYRVLNQF DDAGIVTRHH FEGGKSVFEL STQHHHDHLV cLDCGEVIEF DATA SEQUENCE SDDVIEQRQK EIAAKYNVQL TNHSLYLYGK c 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 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.281 176.300 -0.032 0.000 2.045 3 D CA 0.000 53.985 54.000 -0.024 0.000 0.868 3 D CB 0.000 40.789 40.800 -0.019 0.000 0.688 4 N N 1.912 120.594 118.700 -0.030 0.000 2.171 4 N HA -0.091 4.647 4.740 -0.004 0.000 0.184 4 N C 1.136 176.628 175.510 -0.031 0.000 1.021 4 N CA 0.863 53.891 53.050 -0.037 0.000 0.854 4 N CB -0.159 38.313 38.487 -0.025 0.000 0.994 4 N HN 0.403 nan 8.380 nan 0.000 0.426 5 N N 0.866 119.556 118.700 -0.017 0.000 2.061 5 N HA -0.171 4.567 4.740 -0.004 0.000 0.193 5 N C 1.694 177.194 175.510 -0.016 0.000 1.030 5 N CA 0.998 54.042 53.050 -0.010 0.000 0.856 5 N CB -0.346 38.138 38.487 -0.006 0.000 1.023 5 N HN 0.222 nan 8.380 nan 0.000 0.424 6 Q N 0.501 120.289 119.800 -0.020 0.000 2.046 6 Q HA 0.103 4.441 4.340 -0.004 0.000 0.200 6 Q C 1.928 177.908 176.000 -0.032 0.000 0.975 6 Q CA 1.794 57.584 55.803 -0.022 0.000 0.836 6 Q CB -0.737 27.989 28.738 -0.020 0.000 0.896 6 Q HN 0.365 nan 8.270 nan 0.000 0.428 7 A N 0.257 123.048 122.820 -0.047 0.000 1.917 7 A HA -0.212 4.106 4.320 -0.004 0.000 0.219 7 A C 2.175 179.709 177.584 -0.083 0.000 1.182 7 A CA 1.716 53.710 52.037 -0.071 0.000 0.633 7 A CB -0.945 17.996 19.000 -0.097 0.000 0.819 7 A HN 0.458 nan 8.150 nan 0.000 0.448 8 L N -1.113 120.066 121.223 -0.073 0.000 2.017 8 L HA -0.213 4.125 4.340 -0.004 0.000 0.208 8 L C 2.655 179.513 176.870 -0.020 0.000 1.073 8 L CA 1.918 56.727 54.840 -0.051 0.000 0.745 8 L CB -0.427 41.626 42.059 -0.010 0.000 0.894 8 L HN 0.370 nan 8.230 nan 0.000 0.432 9 K N -0.208 120.184 120.400 -0.014 0.000 2.057 9 K HA -0.174 4.143 4.320 -0.004 0.000 0.207 9 K C 1.650 178.244 176.600 -0.010 0.000 1.049 9 K CA 1.495 57.778 56.287 -0.006 0.000 0.931 9 K CB -0.174 32.323 32.500 -0.005 0.000 0.714 9 K HN 0.241 nan 8.250 nan 0.000 0.440 10 D N 0.431 120.819 120.400 -0.019 0.000 2.263 10 D HA -0.099 4.539 4.640 -0.004 0.000 0.208 10 D C 1.364 177.653 176.300 -0.019 0.000 0.971 10 D CA 0.883 54.872 54.000 -0.019 0.000 0.867 10 D CB 0.036 40.821 40.800 -0.025 0.000 0.929 10 D HN 0.236 nan 8.370 nan 0.000 0.492 11 A N -0.245 122.559 122.820 -0.025 0.000 2.275 11 A HA 0.427 4.745 4.320 -0.004 0.000 0.212 11 A C 1.616 179.203 177.584 0.004 0.000 1.201 11 A CA 0.738 52.764 52.037 -0.019 0.000 0.843 11 A CB -0.140 18.832 19.000 -0.046 0.000 0.873 11 A HN 0.180 nan 8.150 nan 0.000 0.492 12 G N -0.666 108.137 108.800 0.006 0.000 2.246 12 G HA2 -0.197 3.760 3.960 -0.004 0.000 0.273 12 G HA3 -0.197 3.760 3.960 -0.004 0.000 0.273 12 G C -0.192 174.723 174.900 0.026 0.000 1.055 12 G CA 0.508 45.617 45.100 0.014 0.000 0.851 12 G HN 0.489 nan 8.290 nan 0.000 0.500 13 L N -0.821 120.420 121.223 0.030 0.000 2.365 13 L HA 0.503 4.841 4.340 -0.004 0.000 0.273 13 L C 0.643 177.538 176.870 0.043 0.000 1.000 13 L CA -1.138 53.732 54.840 0.051 0.000 0.819 13 L CB 1.973 44.087 42.059 0.092 0.000 1.284 13 L HN 0.117 nan 8.230 nan 0.000 0.418 14 K N 1.385 121.809 120.400 0.041 0.000 2.451 14 K HA 0.174 4.492 4.320 -0.004 0.000 0.280 14 K C -0.622 176.002 176.600 0.039 0.000 1.020 14 K CA -0.347 55.959 56.287 0.032 0.000 1.008 14 K CB 0.846 33.361 32.500 0.025 0.000 0.917 14 K HN 0.309 nan 8.250 nan 0.000 0.478 15 V N 5.497 125.428 119.914 0.030 0.000 2.403 15 V HA 0.023 4.141 4.120 -0.004 0.000 0.265 15 V C 0.586 176.697 176.094 0.028 0.000 1.034 15 V CA -0.006 62.313 62.300 0.031 0.000 1.036 15 V CB -0.124 31.710 31.823 0.019 0.000 1.032 15 V HN 0.958 nan 8.190 nan 0.000 0.478 16 T N 2.084 116.660 114.554 0.036 0.000 2.927 16 T HA 0.571 4.919 4.350 -0.004 0.000 0.286 16 T C 0.690 175.405 174.700 0.025 0.000 1.040 16 T CA -0.774 61.340 62.100 0.024 0.000 1.010 16 T CB 1.722 70.600 68.868 0.016 0.000 1.177 16 T HN 0.115 nan 8.240 nan 0.000 0.546 17 L N 1.345 122.576 121.223 0.013 0.000 2.027 17 L HA 0.210 4.548 4.340 -0.004 0.000 0.206 17 L C -0.798 176.077 176.870 0.010 0.000 1.074 17 L CA 1.481 56.328 54.840 0.011 0.000 0.745 17 L CB -1.371 40.691 42.059 0.004 0.000 0.898 17 L HN 0.575 nan 8.230 nan 0.000 0.433 18 P HA -0.160 nan 4.420 nan 0.000 0.216 18 P C 1.433 178.725 177.300 -0.014 0.000 1.150 18 P CA 1.455 64.543 63.100 -0.020 0.000 0.837 18 P CB -0.042 31.634 31.700 -0.040 0.000 0.786 19 R N -0.973 119.541 120.500 0.023 0.000 2.115 19 R HA 0.018 4.355 4.340 -0.004 0.000 0.226 19 R C 2.335 178.754 176.300 0.200 0.000 1.100 19 R CA 0.907 57.081 56.100 0.124 0.000 0.980 19 R CB -0.914 29.497 30.300 0.184 0.000 0.875 19 R HN 0.261 nan 8.270 nan 0.000 0.445 20 L N 0.691 121.975 121.223 0.102 0.000 2.005 20 L HA -0.188 4.149 4.340 -0.004 0.000 0.207 20 L C 2.271 179.178 176.870 0.062 0.000 1.072 20 L CA 1.560 56.444 54.840 0.073 0.000 0.744 20 L CB -0.326 41.756 42.059 0.038 0.000 0.895 20 L HN 0.045 nan 8.230 nan 0.000 0.433 21 K N 0.074 120.497 120.400 0.039 0.000 2.097 21 K HA -0.123 4.194 4.320 -0.004 0.000 0.206 21 K C 1.955 178.570 176.600 0.025 0.000 1.049 21 K CA 1.294 57.593 56.287 0.020 0.000 0.933 21 K CB -0.106 32.395 32.500 0.002 0.000 0.717 21 K HN 0.232 nan 8.250 nan 0.000 0.442 22 I N 0.072 120.666 120.570 0.040 0.000 2.500 22 I HA -0.194 3.974 4.170 -0.004 0.000 0.252 22 I C 1.859 178.053 176.117 0.129 0.000 1.142 22 I CA 0.368 61.691 61.300 0.037 0.000 1.451 22 I CB -0.002 37.964 38.000 -0.056 0.000 1.093 22 I HN 0.102 nan 8.210 nan 0.000 0.430 23 L N 0.898 122.241 121.223 0.200 0.000 2.093 23 L HA -0.160 4.178 4.340 -0.004 0.000 0.208 23 L C 2.287 179.184 176.870 0.046 0.000 1.085 23 L CA 1.853 56.773 54.840 0.133 0.000 0.755 23 L CB -0.675 41.425 42.059 0.068 0.000 0.904 23 L HN 0.202 nan 8.230 nan 0.000 0.435 24 E N -1.413 118.808 120.200 0.035 0.000 2.072 24 E HA -0.173 4.175 4.350 -0.004 0.000 0.191 24 E C 2.169 178.773 176.600 0.007 0.000 0.985 24 E CA 1.367 57.774 56.400 0.011 0.000 0.801 24 E CB -0.104 29.600 29.700 0.006 0.000 0.750 24 E HN 0.313 nan 8.360 nan 0.000 0.452 25 V N 1.479 121.400 119.914 0.011 0.000 2.287 25 V HA -0.270 3.848 4.120 -0.004 0.000 0.248 25 V C 2.305 178.404 176.094 0.009 0.000 1.053 25 V CA 1.546 63.849 62.300 0.004 0.000 1.027 25 V CB -0.441 31.380 31.823 -0.004 0.000 0.646 25 V HN 0.275 nan 8.190 nan 0.000 0.447 26 L N -0.592 120.645 121.223 0.023 0.000 2.191 26 L HA -0.202 4.135 4.340 -0.004 0.000 0.212 26 L C 2.456 179.326 176.870 -0.001 0.000 1.103 26 L CA 1.357 56.211 54.840 0.024 0.000 0.769 26 L CB -0.422 41.668 42.059 0.052 0.000 0.908 26 L HN 0.399 nan 8.230 nan 0.000 0.438 27 Q N -0.665 119.131 119.800 -0.007 0.000 2.444 27 Q HA -0.009 4.329 4.340 -0.004 0.000 0.206 27 Q C 0.175 176.162 176.000 -0.022 0.000 0.948 27 Q CA 0.133 55.924 55.803 -0.021 0.000 0.946 27 Q CB 0.259 28.983 28.738 -0.023 0.000 1.027 27 Q HN 0.509 nan 8.270 nan 0.000 0.513 28 Q N 0.453 120.244 119.800 -0.015 0.000 2.267 28 Q HA 0.077 4.414 4.340 -0.004 0.000 0.255 28 Q C -1.798 174.191 176.000 -0.018 0.000 0.923 28 Q CA -1.978 53.816 55.803 -0.015 0.000 0.925 28 Q CB 1.105 29.837 28.738 -0.010 0.000 1.195 28 Q HN -0.048 nan 8.270 nan 0.000 0.417 29 P HA -0.268 nan 4.420 nan 0.000 0.216 29 P C 0.725 178.018 177.300 -0.011 0.000 1.154 29 P CA 1.370 64.456 63.100 -0.024 0.000 0.865 29 P CB 0.214 31.901 31.700 -0.021 0.000 0.789 30 E N -1.156 119.043 120.200 -0.001 0.000 2.494 30 E HA -0.023 4.325 4.350 -0.004 0.000 0.193 30 E C 0.148 176.764 176.600 0.025 0.000 1.074 30 E CA 0.444 56.852 56.400 0.014 0.000 0.867 30 E CB -1.036 28.671 29.700 0.011 0.000 0.924 30 E HN 0.227 nan 8.360 nan 0.000 0.502 31 C N 0.862 120.173 119.300 0.018 0.000 3.226 31 C HA 0.281 4.739 4.460 -0.004 0.000 0.258 31 C C 1.763 176.767 174.990 0.023 0.000 1.688 31 C CA -0.577 58.460 59.018 0.031 0.000 1.774 31 C CB -0.513 27.239 27.740 0.019 0.000 3.167 31 C HN 0.444 nan 8.230 nan 0.000 0.509 32 Q N 0.952 120.749 119.800 -0.005 0.000 2.050 32 Q HA -0.119 4.219 4.340 -0.004 0.000 0.202 32 Q C -0.134 175.765 176.000 -0.168 0.000 0.980 32 Q CA 1.518 57.261 55.803 -0.100 0.000 0.840 32 Q CB 0.097 28.744 28.738 -0.151 0.000 0.898 32 Q HN 0.759 nan 8.270 nan 0.000 0.424 33 H N -0.616 118.520 119.070 0.109 0.000 2.581 33 H HA 0.490 5.045 4.556 -0.003 0.000 0.308 33 H C -1.217 174.187 175.328 0.128 0.000 1.040 33 H CA -0.338 55.798 56.048 0.147 0.000 1.231 33 H CB 1.215 31.084 29.762 0.178 0.000 1.396 33 H HN 0.160 nan 8.280 nan 0.000 0.467 34 I N 2.458 123.164 120.570 0.227 0.000 2.656 34 I HA 0.287 4.454 4.170 -0.004 0.000 0.292 34 I C -0.340 175.909 176.117 0.220 0.000 1.144 34 I CA -0.519 60.889 61.300 0.180 0.000 1.038 34 I CB 1.419 39.489 38.000 0.117 0.000 1.244 34 I HN 0.669 nan 8.210 nan 0.000 0.420 35 S N 5.253 121.060 115.700 0.177 0.000 2.632 35 S HA 0.501 4.969 4.470 -0.004 0.000 0.267 35 S C 1.152 175.834 174.600 0.136 0.000 1.276 35 S CA 0.013 58.334 58.200 0.201 0.000 0.998 35 S CB 1.702 64.985 63.200 0.139 0.000 0.953 35 S HN 0.809 nan 8.310 nan 0.000 0.547 36 A N 0.913 123.788 122.820 0.092 0.000 1.933 36 A HA -0.050 4.268 4.320 -0.004 0.000 0.218 36 A C 1.941 179.420 177.584 -0.176 0.000 1.175 36 A CA 1.672 53.581 52.037 -0.213 0.000 0.628 36 A CB -1.091 17.553 19.000 -0.593 0.000 0.814 36 A HN 0.890 nan 8.150 nan 0.000 0.444 37 E N 0.273 120.437 120.200 -0.060 0.000 2.072 37 E HA -0.145 4.202 4.350 -0.004 0.000 0.191 37 E C 1.873 178.540 176.600 0.112 0.000 0.985 37 E CA 1.473 57.907 56.400 0.055 0.000 0.801 37 E CB -0.318 29.436 29.700 0.091 0.000 0.750 37 E HN 0.754 nan 8.360 nan 0.000 0.452 38 E N 0.397 120.641 120.200 0.073 0.000 2.085 38 E HA -0.164 4.184 4.350 -0.004 0.000 0.194 38 E C 2.078 178.694 176.600 0.027 0.000 0.994 38 E CA 0.752 57.185 56.400 0.056 0.000 0.801 38 E CB -0.124 29.617 29.700 0.068 0.000 0.743 38 E HN 0.192 nan 8.360 nan 0.000 0.453 39 L N 0.140 121.373 121.223 0.018 0.000 2.056 39 L HA -0.186 4.151 4.340 -0.004 0.000 0.207 39 L C 2.475 179.338 176.870 -0.012 0.000 1.078 39 L CA 1.103 55.935 54.840 -0.013 0.000 0.749 39 L CB -0.237 41.791 42.059 -0.052 0.000 0.901 39 L HN 0.207 nan 8.230 nan 0.000 0.433 40 Y N 0.960 121.187 120.300 -0.122 0.000 2.081 40 Y HA -0.347 4.201 4.550 -0.004 0.000 0.280 40 Y C 2.494 178.356 175.900 -0.063 0.000 1.163 40 Y CA 1.964 59.998 58.100 -0.109 0.000 1.135 40 Y CB -0.319 38.059 38.460 -0.136 0.000 0.970 40 Y HN 0.028 nan 8.280 nan 0.000 0.498 41 K N -0.042 120.173 120.400 -0.308 0.000 2.103 41 K HA -0.253 4.065 4.320 -0.004 0.000 0.207 41 K C 2.158 178.613 176.600 -0.241 0.000 1.048 41 K CA 1.828 57.906 56.287 -0.349 0.000 0.930 41 K CB -0.241 32.192 32.500 -0.112 0.000 0.716 41 K HN 0.179 nan 8.250 nan 0.000 0.444 42 K N 1.554 121.869 120.400 -0.142 0.000 2.057 42 K HA -0.097 4.221 4.320 -0.004 0.000 0.207 42 K C 1.840 178.372 176.600 -0.112 0.000 1.049 42 K CA 1.173 57.402 56.287 -0.096 0.000 0.931 42 K CB -0.240 32.230 32.500 -0.051 0.000 0.714 42 K HN 0.048 nan 8.250 nan 0.000 0.440 43 L N 0.355 121.497 121.223 -0.135 0.000 2.093 43 L HA -0.128 4.209 4.340 -0.004 0.000 0.208 43 L C 2.173 178.953 176.870 -0.151 0.000 1.085 43 L CA 0.556 55.325 54.840 -0.117 0.000 0.755 43 L CB -0.371 41.636 42.059 -0.086 0.000 0.904 43 L HN 0.205 nan 8.230 nan 0.000 0.435 44 I N -0.128 120.284 120.570 -0.263 0.000 2.226 44 I HA -0.274 3.894 4.170 -0.004 0.000 0.245 44 I C 2.038 178.067 176.117 -0.148 0.000 1.100 44 I CA 1.481 62.636 61.300 -0.241 0.000 1.374 44 I CB -1.056 36.711 38.000 -0.388 0.000 1.057 44 I HN 0.290 nan 8.210 nan 0.000 0.413 45 D N 0.697 121.014 120.400 -0.138 0.000 2.218 45 D HA -0.097 4.541 4.640 -0.004 0.000 0.204 45 D C 2.200 178.461 176.300 -0.065 0.000 0.976 45 D CA 0.818 54.766 54.000 -0.088 0.000 0.853 45 D CB -0.055 40.700 40.800 -0.075 0.000 0.939 45 D HN 0.316 nan 8.370 nan 0.000 0.481 46 L N -0.505 120.679 121.223 -0.066 0.000 2.599 46 L HA 0.132 4.470 4.340 -0.004 0.000 0.230 46 L C 1.373 178.217 176.870 -0.044 0.000 1.141 46 L CA 0.313 55.124 54.840 -0.048 0.000 0.877 46 L CB -0.123 41.910 42.059 -0.043 0.000 1.009 46 L HN 0.090 nan 8.230 nan 0.000 0.447 47 G N -0.072 108.697 108.800 -0.053 0.000 2.147 47 G HA2 -0.221 3.737 3.960 -0.004 0.000 0.244 47 G HA3 -0.221 3.737 3.960 -0.004 0.000 0.244 47 G C 0.155 175.033 174.900 -0.036 0.000 1.005 47 G CA -0.130 44.945 45.100 -0.042 0.000 0.713 47 G HN 0.318 nan 8.290 nan 0.000 0.515 48 E N 0.124 120.297 120.200 -0.044 0.000 2.374 48 E HA 0.298 4.646 4.350 -0.004 0.000 0.260 48 E C 0.725 177.311 176.600 -0.023 0.000 1.101 48 E CA -0.264 56.117 56.400 -0.031 0.000 0.907 48 E CB 0.521 30.201 29.700 -0.033 0.000 1.014 48 E HN 0.565 nan 8.360 nan 0.000 0.427 49 E N 0.999 121.195 120.200 -0.007 0.000 2.499 49 E HA 0.216 4.563 4.350 -0.004 0.000 0.207 49 E C -0.272 176.343 176.600 0.026 0.000 1.034 49 E CA -0.115 56.290 56.400 0.009 0.000 1.098 49 E CB 0.121 29.825 29.700 0.006 0.000 1.148 49 E HN 0.290 nan 8.360 nan 0.000 0.447 50 I N 1.316 121.906 120.570 0.033 0.000 2.325 50 I HA 0.169 4.337 4.170 -0.004 0.000 0.291 50 I C 1.024 177.217 176.117 0.127 0.000 1.019 50 I CA -0.405 60.924 61.300 0.048 0.000 1.302 50 I CB 1.288 39.298 38.000 0.018 0.000 1.401 50 I HN 0.025 nan 8.210 nan 0.000 0.485 51 G N 4.590 113.436 108.800 0.077 0.000 2.572 51 G HA2 0.201 4.159 3.960 -0.004 0.000 0.261 51 G HA3 0.201 4.159 3.960 -0.004 0.000 0.261 51 G C 0.671 175.536 174.900 -0.058 0.000 1.197 51 G CA -0.519 44.615 45.100 0.056 0.000 0.870 51 G HN 0.633 nan 8.290 nan 0.000 0.548 52 L N 1.607 122.605 121.223 -0.375 0.000 2.127 52 L HA -0.030 4.308 4.340 -0.004 0.000 0.211 52 L C 2.832 179.594 176.870 -0.181 0.000 1.089 52 L CA 2.581 57.092 54.840 -0.548 0.000 0.757 52 L CB -0.624 40.956 42.059 -0.798 0.000 0.899 52 L HN 0.581 nan 8.230 nan 0.000 0.434 53 A N -1.664 121.118 122.820 -0.064 0.000 1.898 53 A HA -0.169 4.148 4.320 -0.004 0.000 0.216 53 A C 2.241 179.831 177.584 0.009 0.000 1.181 53 A CA 2.082 54.145 52.037 0.042 0.000 0.620 53 A CB -1.136 17.867 19.000 0.004 0.000 0.819 53 A HN 0.478 nan 8.150 nan 0.000 0.442 54 T N -0.040 114.488 114.554 -0.044 0.000 2.720 54 T HA -0.138 4.209 4.350 -0.004 0.000 0.268 54 T C 1.878 176.502 174.700 -0.128 0.000 1.037 54 T CA 1.621 63.678 62.100 -0.070 0.000 1.144 54 T CB -0.499 68.334 68.868 -0.058 0.000 0.864 54 T HN 0.168 nan 8.240 nan 0.000 0.444 55 V N 0.200 120.018 119.914 -0.160 0.000 2.255 55 V HA -0.213 3.905 4.120 -0.004 0.000 0.247 55 V C 2.043 177.947 176.094 -0.316 0.000 1.051 55 V CA 1.645 63.786 62.300 -0.265 0.000 1.018 55 V CB -0.883 30.772 31.823 -0.280 0.000 0.641 55 V HN 0.524 nan 8.190 nan 0.000 0.445 56 Y N 0.265 120.457 120.300 -0.179 0.000 2.128 56 Y HA -0.306 4.241 4.550 -0.004 0.000 0.284 56 Y C 2.860 178.655 175.900 -0.174 0.000 1.154 56 Y CA 2.347 60.350 58.100 -0.162 0.000 1.149 56 Y CB -0.282 38.118 38.460 -0.101 0.000 0.976 56 Y HN 0.100 nan 8.280 nan 0.000 0.505 57 R N 0.132 120.636 120.500 0.006 0.000 2.070 57 R HA -0.159 4.179 4.340 -0.004 0.000 0.233 57 R C 2.054 178.262 176.300 -0.154 0.000 1.137 57 R CA 1.920 57.989 56.100 -0.051 0.000 0.945 57 R CB -0.702 29.569 30.300 -0.048 0.000 0.845 57 R HN 0.193 nan 8.270 nan 0.000 0.430 58 V N 1.610 121.362 119.914 -0.270 0.000 2.343 58 V HA -0.243 3.875 4.120 -0.004 0.000 0.247 58 V C 2.473 178.158 176.094 -0.682 0.000 1.051 58 V CA 1.727 63.725 62.300 -0.503 0.000 1.036 58 V CB -0.421 31.036 31.823 -0.609 0.000 0.654 58 V HN 0.364 nan 8.190 nan 0.000 0.451 59 L N -0.041 120.841 121.223 -0.567 0.000 2.081 59 L HA -0.254 4.084 4.340 -0.004 0.000 0.212 59 L C 2.310 179.047 176.870 -0.222 0.000 1.080 59 L CA 1.994 56.502 54.840 -0.553 0.000 0.754 59 L CB -0.692 40.834 42.059 -0.888 0.000 0.893 59 L HN 0.422 nan 8.230 nan 0.000 0.433 60 N N -0.657 117.975 118.700 -0.113 0.000 2.188 60 N HA -0.184 4.554 4.740 -0.004 0.000 0.184 60 N C 1.855 177.395 175.510 0.050 0.000 1.018 60 N CA 0.961 54.030 53.050 0.031 0.000 0.858 60 N CB -0.007 38.504 38.487 0.039 0.000 0.989 60 N HN 0.325 nan 8.380 nan 0.000 0.426 61 Q N -0.710 119.090 119.800 0.000 0.000 2.084 61 Q HA -0.105 4.232 4.340 -0.004 0.000 0.202 61 Q C 1.323 177.462 176.000 0.232 0.000 0.978 61 Q CA 1.028 56.878 55.803 0.078 0.000 0.844 61 Q CB -0.130 28.631 28.738 0.038 0.000 0.898 61 Q HN 0.335 nan 8.270 nan 0.000 0.426 62 F N 1.355 121.295 119.950 -0.017 0.000 2.126 62 F HA -0.229 4.296 4.527 -0.004 0.000 0.299 62 F C 2.133 177.945 175.800 0.021 0.000 1.096 62 F CA 1.309 59.303 58.000 -0.011 0.000 1.255 62 F CB -0.889 38.085 39.000 -0.044 0.000 0.997 62 F HN 0.161 nan 8.300 nan 0.000 0.479 63 D N 0.221 120.771 120.400 0.249 0.000 2.084 63 D HA -0.165 4.473 4.640 -0.004 0.000 0.196 63 D C 1.679 178.052 176.300 0.121 0.000 0.985 63 D CA 1.498 55.608 54.000 0.183 0.000 0.826 63 D CB -0.301 40.628 40.800 0.214 0.000 0.978 63 D HN 0.059 nan 8.370 nan 0.000 0.456 64 D N -0.312 120.155 120.400 0.112 0.000 2.190 64 D HA -0.106 4.531 4.640 -0.004 0.000 0.200 64 D C 1.457 177.799 176.300 0.071 0.000 0.992 64 D CA 1.353 55.402 54.000 0.081 0.000 0.854 64 D CB -0.293 40.550 40.800 0.071 0.000 0.936 64 D HN 0.316 nan 8.370 nan 0.000 0.462 65 A N -0.825 122.048 122.820 0.087 0.000 2.275 65 A HA 0.478 4.796 4.320 -0.004 0.000 0.212 65 A C 1.784 179.385 177.584 0.028 0.000 1.201 65 A CA 0.822 52.893 52.037 0.057 0.000 0.843 65 A CB -0.097 18.944 19.000 0.069 0.000 0.873 65 A HN 0.207 nan 8.150 nan 0.000 0.492 66 G N -0.330 108.493 108.800 0.039 0.000 2.155 66 G HA2 -0.319 3.639 3.960 -0.004 0.000 0.257 66 G HA3 -0.319 3.639 3.960 -0.004 0.000 0.257 66 G C 0.851 175.746 174.900 -0.009 0.000 0.983 66 G CA 0.697 45.809 45.100 0.020 0.000 0.676 66 G HN 0.456 nan 8.290 nan 0.000 0.528 67 I N -0.034 120.510 120.570 -0.042 0.000 2.233 67 I HA 0.029 4.197 4.170 -0.004 0.000 0.243 67 I C 1.718 177.801 176.117 -0.058 0.000 1.093 67 I CA 1.755 62.971 61.300 -0.139 0.000 1.380 67 I CB -0.163 37.576 38.000 -0.435 0.000 1.067 67 I HN 0.345 nan 8.210 nan 0.000 0.413 68 V N -2.911 117.034 119.914 0.052 0.000 2.881 68 V HA 0.543 4.661 4.120 -0.004 0.000 0.316 68 V C -0.245 175.908 176.094 0.097 0.000 1.070 68 V CA -0.519 61.854 62.300 0.122 0.000 0.976 68 V CB 1.572 33.558 31.823 0.271 0.000 1.038 68 V HN -0.067 nan 8.190 nan 0.000 0.446 69 T N 2.645 117.224 114.554 0.042 0.000 2.823 69 T HA 0.531 4.879 4.350 -0.004 0.000 0.279 69 T C -0.408 174.090 174.700 -0.336 0.000 0.998 69 T CA -0.432 61.600 62.100 -0.113 0.000 0.994 69 T CB 1.260 70.056 68.868 -0.120 0.000 0.960 69 T HN 0.849 nan 8.240 nan 0.000 0.448 70 R N 2.103 122.320 120.500 -0.471 0.000 2.460 70 R HA 0.351 4.689 4.340 -0.004 0.000 0.303 70 R C -0.946 174.812 176.300 -0.902 0.000 0.968 70 R CA -0.625 54.975 56.100 -0.834 0.000 0.889 70 R CB 0.558 30.460 30.300 -0.662 0.000 1.123 70 R HN 0.683 nan 8.270 nan 0.000 0.455 71 H N 3.855 122.465 119.070 -0.766 0.000 2.539 71 H HA 0.231 4.786 4.556 -0.003 0.000 0.332 71 H C -0.526 174.238 175.328 -0.941 0.000 1.031 71 H CA -0.616 54.972 56.048 -0.766 0.000 1.206 71 H CB 1.296 30.309 29.762 -1.248 0.000 1.446 71 H HN 0.515 nan 8.280 nan 0.000 0.496 72 H N 3.834 122.773 119.070 -0.217 0.000 2.723 72 H HA 0.115 4.668 4.556 -0.005 0.000 0.294 72 H C -0.238 175.159 175.328 0.115 0.000 1.079 72 H CA 0.046 56.033 56.048 -0.102 0.000 1.411 72 H CB 0.511 30.288 29.762 0.025 0.000 1.439 72 H HN 0.306 nan 8.280 nan 0.000 0.474 73 F N 0.588 120.595 119.950 0.095 0.000 2.497 73 F HA 0.130 4.656 4.527 -0.002 0.000 0.331 73 F C 1.141 176.908 175.800 -0.056 0.000 1.060 73 F CA -1.404 56.659 58.000 0.106 0.000 0.989 73 F CB 0.712 39.747 39.000 0.058 0.000 1.245 73 F HN 0.463 nan 8.300 nan 0.000 0.486 74 E N 0.446 120.499 120.200 -0.245 0.000 2.585 74 E HA 0.260 4.608 4.350 -0.004 0.000 0.252 74 E C 0.817 177.322 176.600 -0.159 0.000 0.981 74 E CA 1.188 57.327 56.400 -0.436 0.000 0.943 74 E CB -0.014 29.088 29.700 -0.996 0.000 0.923 74 E HN 0.855 nan 8.360 nan 0.000 0.486 75 G N 2.916 111.671 108.800 -0.076 0.000 2.176 75 G HA2 -0.233 3.725 3.960 -0.004 0.000 0.232 75 G HA3 -0.233 3.725 3.960 -0.004 0.000 0.232 75 G C 0.741 175.653 174.900 0.020 0.000 0.986 75 G CA 0.050 45.136 45.100 -0.024 0.000 0.643 75 G HN 1.444 nan 8.290 nan 0.000 0.522 76 G N -0.662 108.167 108.800 0.049 0.000 2.142 76 G HA2 -0.170 3.787 3.960 -0.004 0.000 0.225 76 G HA3 -0.170 3.787 3.960 -0.004 0.000 0.225 76 G C 0.053 175.006 174.900 0.087 0.000 1.015 76 G CA 1.180 46.325 45.100 0.075 0.000 0.716 76 G HN 0.999 nan 8.290 nan 0.000 0.508 77 K N 0.410 120.861 120.400 0.085 0.000 2.123 77 K HA 0.630 4.948 4.320 -0.004 0.000 0.259 77 K C -0.309 176.255 176.600 -0.059 0.000 0.960 77 K CA -0.463 55.859 56.287 0.058 0.000 0.872 77 K CB 1.056 33.608 32.500 0.088 0.000 1.079 77 K HN 0.083 nan 8.250 nan 0.000 0.440 78 S N 1.831 117.455 115.700 -0.126 0.000 2.442 78 S HA 0.338 4.806 4.470 -0.004 0.000 0.297 78 S C -0.699 173.655 174.600 -0.409 0.000 1.131 78 S CA -0.756 57.181 58.200 -0.439 0.000 1.092 78 S CB 1.377 64.302 63.200 -0.458 0.000 0.998 78 S HN 0.336 nan 8.310 nan 0.000 0.478 79 V N 4.410 123.937 119.914 -0.645 0.000 2.483 79 V HA 0.562 4.679 4.120 -0.004 0.000 0.295 79 V C -0.844 174.970 176.094 -0.466 0.000 1.035 79 V CA -0.595 61.491 62.300 -0.357 0.000 0.896 79 V CB 1.117 32.779 31.823 -0.268 0.000 0.986 79 V HN 0.767 nan 8.190 nan 0.000 0.447 80 F N 2.674 122.598 119.950 -0.044 0.000 2.492 80 F HA 0.686 5.212 4.527 -0.002 0.000 0.327 80 F C 0.346 176.166 175.800 0.032 0.000 1.079 80 F CA -0.505 57.469 58.000 -0.043 0.000 0.967 80 F CB 1.849 40.826 39.000 -0.038 0.000 1.169 80 F HN 0.624 nan 8.300 nan 0.000 0.472 81 E N 1.750 122.065 120.200 0.190 0.000 2.408 81 E HA 0.527 4.874 4.350 -0.004 0.000 0.275 81 E C -1.690 174.968 176.600 0.096 0.000 0.935 81 E CA -1.018 55.446 56.400 0.107 0.000 0.775 81 E CB 1.932 31.666 29.700 0.058 0.000 1.277 81 E HN 0.509 nan 8.360 nan 0.000 0.455 82 L N 1.808 123.060 121.223 0.047 0.000 2.485 82 L HA 0.122 4.459 4.340 -0.004 0.000 0.275 82 L C 0.325 177.220 176.870 0.041 0.000 1.207 82 L CA -0.076 54.779 54.840 0.025 0.000 0.855 82 L CB 0.785 42.837 42.059 -0.013 0.000 1.114 82 L HN 0.581 nan 8.230 nan 0.000 0.485 83 S N 1.181 116.899 115.700 0.030 0.000 2.549 83 S HA 0.305 4.772 4.470 -0.004 0.000 0.283 83 S C 0.131 174.764 174.600 0.054 0.000 1.320 83 S CA -0.462 57.766 58.200 0.045 0.000 1.058 83 S CB 0.472 63.687 63.200 0.024 0.000 0.882 83 S HN 0.752 nan 8.310 nan 0.000 0.498 84 T N 0.976 115.585 114.554 0.091 0.000 2.864 84 T HA 0.416 4.764 4.350 -0.004 0.000 0.299 84 T C 0.189 174.955 174.700 0.111 0.000 1.166 84 T CA -0.932 61.231 62.100 0.105 0.000 1.007 84 T CB 1.469 70.427 68.868 0.151 0.000 1.219 84 T HN 0.448 nan 8.240 nan 0.000 0.506 85 Q N -0.671 119.197 119.800 0.112 0.000 2.408 85 Q HA 0.041 4.378 4.340 -0.004 0.000 0.205 85 Q C 0.365 176.448 176.000 0.139 0.000 0.919 85 Q CA 0.029 55.892 55.803 0.101 0.000 0.932 85 Q CB 0.120 28.905 28.738 0.077 0.000 1.058 85 Q HN 0.663 nan 8.270 nan 0.000 0.517 86 H N 1.789 120.913 119.070 0.090 0.000 3.253 86 H HA -0.061 4.493 4.556 -0.003 0.000 0.250 86 H C -0.321 175.107 175.328 0.167 0.000 1.051 86 H CA 0.217 56.333 56.048 0.113 0.000 1.458 86 H CB -0.104 29.708 29.762 0.083 0.000 1.549 86 H HN 0.198 nan 8.280 nan 0.000 0.506 87 H N 6.809 125.758 119.070 -0.203 0.000 2.964 87 H HA 0.021 4.574 4.556 -0.006 0.000 0.328 87 H C -0.411 174.846 175.328 -0.118 0.000 1.030 87 H CA 0.615 56.562 56.048 -0.168 0.000 1.445 87 H CB 0.157 29.828 29.762 -0.152 0.000 1.449 87 H HN 0.842 nan 8.280 nan 0.000 0.581 88 H N 2.810 121.237 119.070 -1.071 0.000 3.060 88 H HA 0.263 4.816 4.556 -0.004 0.000 0.330 88 H C -1.526 173.218 175.328 -0.972 0.000 1.305 88 H CA -0.952 54.567 56.048 -0.881 0.000 1.209 88 H CB 1.099 30.615 29.762 -0.409 0.000 1.913 88 H HN 0.507 nan 8.280 nan 0.000 0.534 89 D N 0.464 120.254 120.400 -1.016 0.000 2.553 89 D HA 0.361 4.998 4.640 -0.004 0.000 0.249 89 D C -0.715 174.971 176.300 -1.024 0.000 1.062 89 D CA -0.411 52.957 54.000 -1.053 0.000 1.085 89 D CB 1.752 41.947 40.800 -1.009 0.000 1.350 89 D HN 0.568 nan 8.370 nan 0.000 0.575 90 H N -0.483 118.451 119.070 -0.228 0.000 2.609 90 H HA 0.498 5.051 4.556 -0.005 0.000 0.344 90 H C -0.771 174.638 175.328 0.136 0.000 1.040 90 H CA -0.503 55.530 56.048 -0.025 0.000 1.216 90 H CB 1.851 31.530 29.762 -0.139 0.000 1.529 90 H HN -0.017 nan 8.280 nan 0.000 0.519 91 L N 3.866 125.211 121.223 0.203 0.000 2.305 91 L HA 0.544 4.881 4.340 -0.004 0.000 0.284 91 L C -1.003 175.804 176.870 -0.106 0.000 1.013 91 L CA -0.981 53.882 54.840 0.038 0.000 0.819 91 L CB 0.975 43.061 42.059 0.045 0.000 1.227 91 L HN 0.438 nan 8.230 nan 0.000 0.417 92 V N 3.109 122.894 119.914 -0.215 0.000 2.407 92 V HA 0.229 4.347 4.120 -0.004 0.000 0.291 92 V C -0.224 175.818 176.094 -0.087 0.000 1.018 92 V CA -0.804 61.346 62.300 -0.249 0.000 0.842 92 V CB 1.450 32.924 31.823 -0.581 0.000 0.996 92 V HN 0.778 nan 8.190 nan 0.000 0.426 93 c N 6.008 124.578 118.600 -0.050 0.000 2.540 93 c HA 0.241 4.809 4.570 -0.004 0.000 0.377 93 c C 2.118 176.212 174.090 0.006 0.000 1.274 93 c CA -0.495 55.828 56.329 -0.010 0.000 1.718 93 c CB -0.979 41.529 42.510 -0.003 0.000 2.391 93 c HN 0.892 nan 8.230 nan 0.000 0.565 94 L N 2.328 123.562 121.223 0.018 0.000 2.131 94 L HA -0.143 4.195 4.340 -0.004 0.000 0.210 94 L C 2.404 179.285 176.870 0.018 0.000 1.092 94 L CA 1.619 56.469 54.840 0.017 0.000 0.759 94 L CB -0.399 41.665 42.059 0.009 0.000 0.903 94 L HN 0.760 nan 8.230 nan 0.000 0.435 95 D N -0.643 119.766 120.400 0.016 0.000 2.154 95 D HA -0.139 4.499 4.640 -0.004 0.000 0.211 95 D C 2.191 178.504 176.300 0.021 0.000 0.977 95 D CA 1.051 55.061 54.000 0.017 0.000 0.869 95 D CB -0.661 40.146 40.800 0.012 0.000 1.022 95 D HN 0.284 nan 8.370 nan 0.000 0.461 96 C N 0.169 119.480 119.300 0.019 0.000 2.425 96 C HA 0.215 4.673 4.460 -0.004 0.000 0.277 96 C C 2.065 177.075 174.990 0.033 0.000 1.280 96 C CA 1.319 60.351 59.018 0.023 0.000 1.744 96 C CB -1.260 26.491 27.740 0.019 0.000 1.989 96 C HN 0.781 nan 8.230 nan 0.000 0.491 97 G N 0.404 109.226 108.800 0.036 0.000 2.147 97 G HA2 -0.179 3.778 3.960 -0.004 0.000 0.244 97 G HA3 -0.179 3.778 3.960 -0.004 0.000 0.244 97 G C -0.202 174.734 174.900 0.060 0.000 1.005 97 G CA 0.274 45.407 45.100 0.056 0.000 0.713 97 G HN 0.535 nan 8.290 nan 0.000 0.515 98 E N -0.614 119.609 120.200 0.039 0.000 2.248 98 E HA 0.590 4.938 4.350 -0.004 0.000 0.272 98 E C -0.070 176.539 176.600 0.015 0.000 1.008 98 E CA -0.552 55.872 56.400 0.041 0.000 0.856 98 E CB 1.977 31.697 29.700 0.033 0.000 1.120 98 E HN 0.192 nan 8.360 nan 0.000 0.397 99 V N 4.243 124.170 119.914 0.023 0.000 2.326 99 V HA 0.294 4.412 4.120 -0.004 0.000 0.281 99 V C -0.129 175.958 176.094 -0.011 0.000 1.015 99 V CA -0.662 61.614 62.300 -0.041 0.000 0.823 99 V CB 0.885 32.630 31.823 -0.130 0.000 1.009 99 V HN 0.461 nan 8.190 nan 0.000 0.436 100 I N 4.009 124.581 120.570 0.003 0.000 2.342 100 I HA 0.291 4.459 4.170 -0.004 0.000 0.291 100 I C 0.687 176.851 176.117 0.078 0.000 1.010 100 I CA 0.177 61.504 61.300 0.046 0.000 1.308 100 I CB 0.918 38.947 38.000 0.048 0.000 1.400 100 I HN 0.581 nan 8.210 nan 0.000 0.488 101 E N 6.272 126.507 120.200 0.060 0.000 2.331 101 E HA 0.514 4.862 4.350 -0.004 0.000 0.272 101 E C -0.995 175.688 176.600 0.138 0.000 1.036 101 E CA -0.232 56.180 56.400 0.019 0.000 0.864 101 E CB 1.105 30.788 29.700 -0.030 0.000 1.035 101 E HN 0.462 nan 8.360 nan 0.000 0.408 102 F N -1.057 118.864 119.950 -0.048 0.000 2.686 102 F HA 0.678 5.205 4.527 0.001 0.000 0.311 102 F C -0.983 174.816 175.800 -0.002 0.000 1.128 102 F CA -0.954 57.035 58.000 -0.017 0.000 0.946 102 F CB 1.771 40.761 39.000 -0.017 0.000 1.336 102 F HN 0.244 nan 8.300 nan 0.000 0.457 103 S N 0.794 116.599 115.700 0.174 0.000 2.575 103 S HA 0.465 4.933 4.470 -0.004 0.000 0.278 103 S C -2.315 172.446 174.600 0.268 0.000 1.139 103 S CA -0.406 57.880 58.200 0.144 0.000 0.954 103 S CB 1.410 64.688 63.200 0.129 0.000 1.054 103 S HN 0.891 nan 8.310 nan 0.000 0.483 104 D N 2.710 123.274 120.400 0.273 0.000 2.549 104 D HA 0.418 5.056 4.640 -0.004 0.000 0.251 104 D C 0.475 176.842 176.300 0.112 0.000 1.153 104 D CA -0.457 53.663 54.000 0.201 0.000 0.861 104 D CB 1.277 42.214 40.800 0.228 0.000 1.207 104 D HN 0.349 nan 8.370 nan 0.000 0.543 105 D N 2.160 122.602 120.400 0.070 0.000 2.106 105 D HA -0.167 4.471 4.640 -0.004 0.000 0.191 105 D C 2.022 178.332 176.300 0.016 0.000 0.997 105 D CA 1.099 55.118 54.000 0.031 0.000 0.834 105 D CB 0.062 40.876 40.800 0.024 0.000 0.956 105 D HN 0.293 nan 8.370 nan 0.000 0.448 106 V N 0.987 120.915 119.914 0.023 0.000 2.233 106 V HA -0.246 3.872 4.120 -0.004 0.000 0.247 106 V C 2.583 178.682 176.094 0.008 0.000 1.050 106 V CA 1.312 63.619 62.300 0.012 0.000 1.010 106 V CB -0.470 31.361 31.823 0.013 0.000 0.637 106 V HN 0.202 nan 8.190 nan 0.000 0.444 107 I N -0.080 120.507 120.570 0.029 0.000 2.118 107 I HA -0.268 3.900 4.170 -0.004 0.000 0.241 107 I C 2.715 178.814 176.117 -0.030 0.000 1.070 107 I CA 1.640 62.954 61.300 0.023 0.000 1.327 107 I CB -0.470 37.582 38.000 0.087 0.000 1.034 107 I HN 0.360 nan 8.210 nan 0.000 0.405 108 E N 0.176 120.354 120.200 -0.036 0.000 2.118 108 E HA -0.301 4.046 4.350 -0.004 0.000 0.195 108 E C 1.978 178.517 176.600 -0.101 0.000 0.992 108 E CA 1.373 57.706 56.400 -0.112 0.000 0.804 108 E CB -0.389 29.245 29.700 -0.110 0.000 0.741 108 E HN 0.505 nan 8.360 nan 0.000 0.458 109 Q N 0.879 120.645 119.800 -0.057 0.000 2.049 109 Q HA -0.078 4.260 4.340 -0.004 0.000 0.198 109 Q C 2.054 178.029 176.000 -0.041 0.000 0.971 109 Q CA 1.294 57.070 55.803 -0.044 0.000 0.833 109 Q CB -0.002 28.721 28.738 -0.026 0.000 0.896 109 Q HN -0.042 nan 8.270 nan 0.000 0.434 110 R N 0.286 120.765 120.500 -0.035 0.000 2.096 110 R HA -0.096 4.241 4.340 -0.004 0.000 0.235 110 R C 2.248 178.527 176.300 -0.035 0.000 1.127 110 R CA 1.676 57.761 56.100 -0.026 0.000 0.968 110 R CB -0.495 29.796 30.300 -0.015 0.000 0.861 110 R HN 0.561 nan 8.270 nan 0.000 0.440 111 Q N 0.344 120.103 119.800 -0.068 0.000 2.096 111 Q HA -0.143 4.195 4.340 -0.004 0.000 0.204 111 Q C 2.067 178.026 176.000 -0.068 0.000 0.982 111 Q CA 1.540 57.286 55.803 -0.094 0.000 0.850 111 Q CB -0.092 28.519 28.738 -0.210 0.000 0.901 111 Q HN 0.308 nan 8.270 nan 0.000 0.422 112 K N 0.699 121.056 120.400 -0.071 0.000 2.057 112 K HA -0.171 4.147 4.320 -0.004 0.000 0.207 112 K C 1.942 178.530 176.600 -0.021 0.000 1.049 112 K CA 1.341 57.601 56.287 -0.045 0.000 0.931 112 K CB 0.014 32.485 32.500 -0.048 0.000 0.714 112 K HN 0.242 nan 8.250 nan 0.000 0.440 113 E N 0.620 120.808 120.200 -0.020 0.000 2.106 113 E HA -0.152 4.195 4.350 -0.004 0.000 0.192 113 E C 2.014 178.616 176.600 0.003 0.000 0.984 113 E CA 0.932 57.324 56.400 -0.013 0.000 0.806 113 E CB -0.064 29.626 29.700 -0.016 0.000 0.750 113 E HN 0.271 nan 8.360 nan 0.000 0.458 114 I N 1.068 121.655 120.570 0.028 0.000 2.202 114 I HA -0.255 3.912 4.170 -0.004 0.000 0.242 114 I C 2.526 178.747 176.117 0.174 0.000 1.091 114 I CA 0.978 62.337 61.300 0.097 0.000 1.368 114 I CB -0.249 37.809 38.000 0.096 0.000 1.058 114 I HN 0.083 nan 8.210 nan 0.000 0.410 115 A N 0.648 123.531 122.820 0.105 0.000 1.898 115 A HA -0.122 4.196 4.320 -0.004 0.000 0.216 115 A C 2.543 180.181 177.584 0.091 0.000 1.181 115 A CA 1.677 53.781 52.037 0.111 0.000 0.620 115 A CB -0.831 18.197 19.000 0.047 0.000 0.819 115 A HN 0.418 nan 8.150 nan 0.000 0.442 116 A N -0.136 122.707 122.820 0.038 0.000 1.883 116 A HA -0.213 4.105 4.320 -0.004 0.000 0.217 116 A C 2.141 179.712 177.584 -0.022 0.000 1.186 116 A CA 1.983 54.024 52.037 0.008 0.000 0.624 116 A CB -0.508 18.486 19.000 -0.010 0.000 0.822 116 A HN 0.474 nan 8.150 nan 0.000 0.444 117 K N -1.784 118.579 120.400 -0.061 0.000 2.281 117 K HA -0.160 4.158 4.320 -0.004 0.000 0.203 117 K C 0.301 176.680 176.600 -0.368 0.000 1.046 117 K CA 1.366 57.519 56.287 -0.223 0.000 0.938 117 K CB -0.164 32.156 32.500 -0.300 0.000 0.737 117 K HN 0.653 nan 8.250 nan 0.000 0.458 118 Y N 0.410 120.705 120.300 -0.009 0.000 2.660 118 Y HA 0.230 4.775 4.550 -0.008 0.000 0.254 118 Y C -0.129 175.768 175.900 -0.005 0.000 1.176 118 Y CA -0.611 57.486 58.100 -0.006 0.000 1.195 118 Y CB 0.393 38.850 38.460 -0.006 0.000 1.190 118 Y HN 0.056 nan 8.280 nan 0.000 0.535 119 N N 0.288 119.040 118.700 0.086 0.000 2.740 119 N HA -0.148 4.590 4.740 -0.004 0.000 0.248 119 N C -1.067 174.480 175.510 0.062 0.000 1.062 119 N CA 0.673 53.755 53.050 0.054 0.000 0.704 119 N CB -1.393 37.116 38.487 0.038 0.000 0.968 119 N HN 0.056 nan 8.380 nan 0.000 0.547 120 V N 0.865 120.822 119.914 0.073 0.000 2.435 120 V HA 0.228 4.346 4.120 -0.004 0.000 0.290 120 V C 0.585 176.702 176.094 0.037 0.000 1.030 120 V CA -0.599 61.733 62.300 0.053 0.000 0.881 120 V CB 2.128 33.985 31.823 0.057 0.000 0.983 120 V HN 0.067 nan 8.190 nan 0.000 0.445 121 Q N 3.610 123.427 119.800 0.028 0.000 2.337 121 Q HA 0.455 4.793 4.340 -0.004 0.000 0.255 121 Q C -0.516 175.499 176.000 0.024 0.000 0.997 121 Q CA 0.098 55.914 55.803 0.021 0.000 0.925 121 Q CB 0.962 29.711 28.738 0.018 0.000 1.212 121 Q HN 0.630 nan 8.270 nan 0.000 0.436 122 L N 1.978 123.215 121.223 0.023 0.000 2.499 122 L HA 0.005 4.343 4.340 -0.004 0.000 0.273 122 L C 1.485 178.379 176.870 0.040 0.000 1.195 122 L CA 0.430 55.290 54.840 0.033 0.000 0.882 122 L CB 0.460 42.537 42.059 0.029 0.000 1.133 122 L HN 0.853 nan 8.230 nan 0.000 0.483 123 T N -0.808 113.774 114.554 0.047 0.000 3.046 123 T HA 0.119 4.467 4.350 -0.004 0.000 0.242 123 T C 0.525 175.258 174.700 0.056 0.000 1.018 123 T CA 0.272 62.397 62.100 0.043 0.000 1.131 123 T CB 0.286 69.174 68.868 0.033 0.000 0.904 123 T HN 0.750 nan 8.240 nan 0.000 0.459 124 N N 0.659 119.404 118.700 0.075 0.000 3.339 124 N HA 0.219 4.957 4.740 -0.004 0.000 0.275 124 N C -1.679 173.916 175.510 0.141 0.000 1.514 124 N CA -0.614 52.484 53.050 0.080 0.000 0.879 124 N CB 1.118 39.610 38.487 0.008 0.000 1.557 124 N HN 0.671 nan 8.380 nan 0.000 0.524 125 H N -2.304 116.782 119.070 0.025 0.000 3.068 125 H HA 0.551 5.106 4.556 -0.002 0.000 0.342 125 H C -1.837 173.490 175.328 -0.000 0.000 1.284 125 H CA -0.657 55.394 56.048 0.004 0.000 1.181 125 H CB 1.083 30.844 29.762 -0.001 0.000 1.898 125 H HN 0.797 nan 8.280 nan 0.000 0.540 126 S N 2.055 117.761 115.700 0.010 0.000 2.513 126 S HA 0.586 5.053 4.470 -0.004 0.000 0.299 126 S C -0.867 173.623 174.600 -0.184 0.000 1.087 126 S CA -0.953 57.164 58.200 -0.138 0.000 1.012 126 S CB 2.308 65.333 63.200 -0.292 0.000 1.044 126 S HN 0.579 nan 8.310 nan 0.000 0.485 127 L N 2.795 123.937 121.223 -0.136 0.000 2.457 127 L HA 0.571 4.908 4.340 -0.004 0.000 0.266 127 L C -2.256 174.670 176.870 0.093 0.000 0.979 127 L CA -0.581 54.230 54.840 -0.049 0.000 0.857 127 L CB 0.673 42.800 42.059 0.113 0.000 1.213 127 L HN 0.749 nan 8.230 nan 0.000 0.418 128 Y N 5.523 125.811 120.300 -0.020 0.000 2.334 128 Y HA 0.578 5.125 4.550 -0.004 0.000 0.336 128 Y C -0.323 175.265 175.900 -0.519 0.000 0.960 128 Y CA -1.543 56.387 58.100 -0.284 0.000 1.164 128 Y CB 1.191 39.423 38.460 -0.379 0.000 1.155 128 Y HN 0.393 nan 8.280 nan 0.000 0.478 129 L N 5.020 126.094 121.223 -0.249 0.000 2.282 129 L HA 0.461 4.798 4.340 -0.004 0.000 0.288 129 L C -0.982 175.629 176.870 -0.432 0.000 1.033 129 L CA -0.870 53.812 54.840 -0.263 0.000 0.807 129 L CB 0.680 42.680 42.059 -0.098 0.000 1.209 129 L HN 0.501 nan 8.230 nan 0.000 0.423 130 Y N 1.344 121.631 120.300 -0.022 0.000 2.420 130 Y HA 0.808 5.355 4.550 -0.004 0.000 0.334 130 Y C 0.739 176.609 175.900 -0.050 0.000 1.094 130 Y CA -0.654 57.405 58.100 -0.068 0.000 1.126 130 Y CB 2.140 40.570 38.460 -0.050 0.000 1.217 130 Y HN 0.610 nan 8.280 nan 0.000 0.462 131 G N 1.353 110.214 108.800 0.101 0.000 2.606 131 G HA2 0.467 4.424 3.960 -0.004 0.000 0.300 131 G HA3 0.467 4.424 3.960 -0.004 0.000 0.300 131 G C -1.857 173.058 174.900 0.026 0.000 1.360 131 G CA -1.210 43.916 45.100 0.043 0.000 0.783 131 G HN 0.318 nan 8.290 nan 0.000 0.484 132 K N -0.755 119.653 120.400 0.012 0.000 2.138 132 K HA 0.662 4.979 4.320 -0.004 0.000 0.263 132 K C -0.885 175.715 176.600 0.000 0.000 0.965 132 K CA -0.383 55.908 56.287 0.007 0.000 0.868 132 K CB 1.749 34.253 32.500 0.006 0.000 1.083 132 K HN 0.518 nan 8.250 nan 0.000 0.443 133 c N 0.000 118.601 118.600 0.001 0.000 2.653 133 c HA 0.000 4.568 4.570 -0.004 0.000 0.325 133 c CA 0.000 56.328 56.329 -0.001 0.000 1.963 133 c CB 0.000 42.510 42.510 -0.001 0.000 2.134 133 c HN 0.000 nan 8.230 nan 0.000 0.568