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 1m48_1_A DATA FIRST_RESID 4 DATA SEQUENCE SSSTKKTQLQ LEHLLLDLQM ILNGINNYKN PKLTRMLTFK FYMPKKATEL DATA SEQUENCE KHLQcLEEEL KPLEEVLNLA QXXXXXXRPR DLISNINVIV LELKGSETTF DATA SEQUENCE McEYADETAT IVEFLNRWIT FCQSIISTL 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.598 174.600 -0.004 0.000 1.055 4 S CA 0.000 58.197 58.200 -0.005 0.000 1.107 4 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 5 S N -0.541 115.157 115.700 -0.003 0.000 2.539 5 S HA 0.330 4.821 4.470 0.036 0.000 0.221 5 S C 1.341 175.940 174.600 -0.002 0.000 0.987 5 S CA 0.575 58.774 58.200 -0.002 0.000 0.929 5 S CB -0.238 62.961 63.200 -0.001 0.000 0.832 5 S HN 0.631 nan 8.310 nan 0.000 0.492 6 S N 0.131 115.829 115.700 -0.003 0.000 2.439 6 S HA 0.014 4.505 4.470 0.036 0.000 0.224 6 S C 1.837 176.434 174.600 -0.005 0.000 1.029 6 S CA 1.252 59.450 58.200 -0.004 0.000 0.946 6 S CB -0.292 62.905 63.200 -0.005 0.000 0.797 6 S HN 0.548 nan 8.310 nan 0.000 0.504 7 T N 1.344 115.895 114.554 -0.006 0.000 2.904 7 T HA -0.001 4.370 4.350 0.036 0.000 0.267 7 T C 1.787 176.484 174.700 -0.006 0.000 1.059 7 T CA 1.321 63.416 62.100 -0.008 0.000 1.137 7 T CB -0.147 68.715 68.868 -0.010 0.000 0.879 7 T HN 0.301 nan 8.240 nan 0.000 0.467 8 K N 1.901 122.299 120.400 -0.003 0.000 2.148 8 K HA 0.038 4.380 4.320 0.036 0.000 0.204 8 K C 2.099 178.701 176.600 0.004 0.000 1.050 8 K CA 1.385 57.672 56.287 -0.001 0.000 0.942 8 K CB -0.165 32.335 32.500 0.000 0.000 0.724 8 K HN 0.208 nan 8.250 nan 0.000 0.446 9 K N -0.544 119.858 120.400 0.003 0.000 2.057 9 K HA -0.109 4.232 4.320 0.036 0.000 0.207 9 K C 1.638 178.241 176.600 0.007 0.000 1.049 9 K CA 1.828 58.118 56.287 0.006 0.000 0.931 9 K CB -0.209 32.292 32.500 0.002 0.000 0.714 9 K HN 0.160 nan 8.250 nan 0.000 0.440 10 T N 1.012 115.567 114.554 0.002 0.000 2.777 10 T HA -0.181 4.190 4.350 0.036 0.000 0.266 10 T C 1.756 176.460 174.700 0.006 0.000 1.040 10 T CA 1.401 63.502 62.100 0.002 0.000 1.141 10 T CB -0.119 68.746 68.868 -0.005 0.000 0.868 10 T HN 0.401 nan 8.240 nan 0.000 0.444 11 Q N 0.461 120.262 119.800 0.003 0.000 2.061 11 Q HA -0.113 4.249 4.340 0.036 0.000 0.204 11 Q C 2.277 178.288 176.000 0.020 0.000 0.984 11 Q CA 1.422 57.227 55.803 0.004 0.000 0.846 11 Q CB -0.307 28.430 28.738 -0.001 0.000 0.902 11 Q HN 0.497 nan 8.270 nan 0.000 0.421 12 L N 0.178 121.416 121.223 0.025 0.000 2.083 12 L HA -0.211 4.151 4.340 0.036 0.000 0.209 12 L C 2.614 179.529 176.870 0.075 0.000 1.083 12 L CA 1.277 56.144 54.840 0.044 0.000 0.752 12 L CB -0.470 41.614 42.059 0.041 0.000 0.899 12 L HN 0.315 nan 8.230 nan 0.000 0.433 13 Q N 0.047 119.879 119.800 0.054 0.000 2.079 13 Q HA -0.162 4.200 4.340 0.036 0.000 0.200 13 Q C 2.413 178.457 176.000 0.074 0.000 0.974 13 Q CA 1.227 57.059 55.803 0.049 0.000 0.840 13 Q CB -0.146 28.595 28.738 0.006 0.000 0.898 13 Q HN 0.488 nan 8.270 nan 0.000 0.430 14 L N 0.637 121.895 121.223 0.060 0.000 2.046 14 L HA -0.214 4.148 4.340 0.036 0.000 0.208 14 L C 2.171 179.090 176.870 0.082 0.000 1.077 14 L CA 1.267 56.149 54.840 0.070 0.000 0.747 14 L CB -0.261 41.820 42.059 0.036 0.000 0.896 14 L HN 0.251 nan 8.230 nan 0.000 0.432 15 E N -1.316 118.927 120.200 0.071 0.000 2.150 15 E HA -0.243 4.129 4.350 0.036 0.000 0.193 15 E C 2.082 178.734 176.600 0.087 0.000 0.985 15 E CA 0.739 57.175 56.400 0.060 0.000 0.814 15 E CB -0.087 29.635 29.700 0.036 0.000 0.752 15 E HN 0.450 nan 8.360 nan 0.000 0.466 16 H N 1.042 120.120 119.070 0.014 0.000 2.321 16 H HA -0.122 4.454 4.556 0.033 0.000 0.300 16 H C 2.204 177.542 175.328 0.016 0.000 1.087 16 H CA 1.298 57.353 56.048 0.012 0.000 1.319 16 H CB -0.176 29.592 29.762 0.010 0.000 1.379 16 H HN 0.158 nan 8.280 nan 0.000 0.501 17 L N 0.826 122.198 121.223 0.248 0.000 2.017 17 L HA -0.118 4.243 4.340 0.036 0.000 0.208 17 L C 2.604 179.545 176.870 0.118 0.000 1.073 17 L CA 1.591 56.527 54.840 0.161 0.000 0.745 17 L CB -1.208 40.910 42.059 0.099 0.000 0.894 17 L HN 0.320 nan 8.230 nan 0.000 0.432 18 L N -0.734 120.552 121.223 0.104 0.000 2.012 18 L HA -0.216 4.146 4.340 0.036 0.000 0.210 18 L C 2.339 179.237 176.870 0.046 0.000 1.073 18 L CA 1.968 56.854 54.840 0.077 0.000 0.748 18 L CB -0.731 41.366 42.059 0.062 0.000 0.891 18 L HN 0.323 nan 8.230 nan 0.000 0.431 19 L N -0.611 120.628 121.223 0.026 0.000 2.046 19 L HA -0.213 4.148 4.340 0.036 0.000 0.208 19 L C 2.313 179.180 176.870 -0.005 0.000 1.077 19 L CA 1.337 56.171 54.840 -0.010 0.000 0.747 19 L CB -0.816 41.208 42.059 -0.059 0.000 0.896 19 L HN 0.309 nan 8.230 nan 0.000 0.432 20 D N 0.114 120.526 120.400 0.020 0.000 2.104 20 D HA -0.187 4.474 4.640 0.036 0.000 0.194 20 D C 2.343 178.665 176.300 0.036 0.000 0.994 20 D CA 1.334 55.357 54.000 0.039 0.000 0.830 20 D CB -0.238 40.623 40.800 0.102 0.000 0.959 20 D HN 0.244 nan 8.370 nan 0.000 0.452 21 L N 0.331 121.579 121.223 0.041 0.000 2.093 21 L HA -0.163 4.198 4.340 0.036 0.000 0.208 21 L C 2.534 179.417 176.870 0.022 0.000 1.085 21 L CA 1.014 55.874 54.840 0.034 0.000 0.755 21 L CB -0.324 41.758 42.059 0.038 0.000 0.904 21 L HN 0.019 nan 8.230 nan 0.000 0.435 22 Q N -0.654 119.156 119.800 0.017 0.000 2.119 22 Q HA -0.189 4.172 4.340 0.036 0.000 0.201 22 Q C 2.323 178.318 176.000 -0.008 0.000 0.972 22 Q CA 1.441 57.246 55.803 0.003 0.000 0.847 22 Q CB -0.077 28.662 28.738 0.001 0.000 0.903 22 Q HN 0.525 nan 8.270 nan 0.000 0.433 23 M N -0.138 119.459 119.600 -0.006 0.000 2.132 23 M HA -0.162 4.339 4.480 0.036 0.000 0.263 23 M C 2.032 178.325 176.300 -0.012 0.000 1.065 23 M CA 1.330 56.623 55.300 -0.012 0.000 1.122 23 M CB -0.174 32.421 32.600 -0.008 0.000 1.365 23 M HN 0.207 nan 8.290 nan 0.000 0.411 24 I N 0.025 120.598 120.570 0.004 0.000 2.127 24 I HA -0.323 3.868 4.170 0.036 0.000 0.241 24 I C 2.423 178.524 176.117 -0.027 0.000 1.075 24 I CA 1.127 62.433 61.300 0.009 0.000 1.334 24 I CB -0.496 37.528 38.000 0.038 0.000 1.040 24 I HN 0.249 nan 8.210 nan 0.000 0.405 25 L N 1.336 122.547 121.223 -0.020 0.000 2.013 25 L HA -0.293 4.069 4.340 0.036 0.000 0.212 25 L C 2.190 179.012 176.870 -0.079 0.000 1.073 25 L CA 2.182 57.000 54.840 -0.037 0.000 0.753 25 L CB -0.866 41.184 42.059 -0.016 0.000 0.890 25 L HN 0.246 nan 8.230 nan 0.000 0.432 26 N N -0.436 118.224 118.700 -0.066 0.000 2.205 26 N HA -0.139 4.622 4.740 0.036 0.000 0.186 26 N C 1.822 177.251 175.510 -0.136 0.000 1.015 26 N CA 1.391 54.393 53.050 -0.080 0.000 0.862 26 N CB -0.511 37.945 38.487 -0.053 0.000 0.986 26 N HN 0.482 nan 8.380 nan 0.000 0.429 27 G N 0.191 108.892 108.800 -0.164 0.000 2.432 27 G HA2 -0.154 3.827 3.960 0.036 0.000 0.219 27 G HA3 -0.154 3.827 3.960 0.036 0.000 0.219 27 G C 1.510 176.018 174.900 -0.653 0.000 1.135 27 G CA 0.537 45.482 45.100 -0.259 0.000 0.767 27 G HN 0.376 nan 8.290 nan 0.000 0.550 28 I N 1.168 121.347 120.570 -0.651 0.000 2.361 28 I HA -0.176 4.015 4.170 0.036 0.000 0.251 28 I C 2.144 177.978 176.117 -0.472 0.000 1.133 28 I CA 0.613 61.426 61.300 -0.812 0.000 1.413 28 I CB -0.211 37.606 38.000 -0.304 0.000 1.073 28 I HN 0.111 nan 8.210 nan 0.000 0.424 29 N N 1.283 119.819 118.700 -0.272 0.000 2.430 29 N HA -0.146 4.615 4.740 0.036 0.000 0.186 29 N C 1.123 176.571 175.510 -0.103 0.000 1.032 29 N CA 1.019 53.986 53.050 -0.138 0.000 0.893 29 N CB -0.322 38.109 38.487 -0.092 0.000 0.957 29 N HN 0.523 nan 8.380 nan 0.000 0.442 30 N N -0.113 118.498 118.700 -0.149 0.000 2.325 30 N HA -0.019 4.742 4.740 0.036 0.000 0.182 30 N C -0.192 175.385 175.510 0.113 0.000 1.088 30 N CA 0.024 53.061 53.050 -0.021 0.000 0.879 30 N CB 0.131 38.618 38.487 -0.001 0.000 0.983 30 N HN 0.130 nan 8.380 nan 0.000 0.471 31 Y N 2.259 122.564 120.300 0.008 0.000 2.497 31 Y HA 0.101 4.650 4.550 -0.001 0.000 0.334 31 Y C 1.241 177.146 175.900 0.008 0.000 1.199 31 Y CA -0.505 57.599 58.100 0.007 0.000 1.425 31 Y CB 0.235 38.700 38.460 0.008 0.000 1.291 31 Y HN -0.295 nan 8.280 nan 0.000 0.562 32 K N 2.400 122.900 120.400 0.167 0.000 2.126 32 K HA 0.096 4.437 4.320 0.036 0.000 0.257 32 K C 1.066 177.711 176.600 0.075 0.000 1.007 32 K CA -0.625 55.715 56.287 0.089 0.000 0.928 32 K CB 0.671 33.202 32.500 0.051 0.000 1.013 32 K HN 0.620 nan 8.250 nan 0.000 0.473 33 N N 1.865 120.597 118.700 0.055 0.000 2.037 33 N HA -0.177 4.585 4.740 0.036 0.000 0.196 33 N C -1.272 174.260 175.510 0.037 0.000 1.034 33 N CA 1.888 54.966 53.050 0.046 0.000 0.861 33 N CB -1.401 37.107 38.487 0.035 0.000 1.039 33 N HN 0.430 nan 8.380 nan 0.000 0.427 34 P HA -0.153 nan 4.420 nan 0.000 0.214 34 P C 1.603 178.909 177.300 0.009 0.000 1.163 34 P CA 1.451 64.558 63.100 0.013 0.000 0.883 34 P CB -0.092 31.611 31.700 0.004 0.000 0.788 35 K N -0.469 119.929 120.400 -0.004 0.000 2.009 35 K HA -0.191 4.150 4.320 0.036 0.000 0.210 35 K C 2.055 178.663 176.600 0.013 0.000 1.049 35 K CA 1.441 57.708 56.287 -0.034 0.000 0.929 35 K CB -0.901 31.539 32.500 -0.100 0.000 0.714 35 K HN -0.080 nan 8.250 nan 0.000 0.440 36 L N 1.468 122.734 121.223 0.072 0.000 2.012 36 L HA -0.189 4.173 4.340 0.036 0.000 0.210 36 L C 2.128 179.052 176.870 0.089 0.000 1.073 36 L CA 2.122 57.038 54.840 0.127 0.000 0.748 36 L CB -0.905 41.235 42.059 0.134 0.000 0.891 36 L HN 0.267 nan 8.230 nan 0.000 0.431 37 T N -0.119 114.472 114.554 0.062 0.000 2.652 37 T HA -0.173 4.198 4.350 0.036 0.000 0.267 37 T C 1.965 176.697 174.700 0.053 0.000 1.039 37 T CA 1.560 63.691 62.100 0.052 0.000 1.153 37 T CB -0.208 68.682 68.868 0.037 0.000 0.863 37 T HN 0.335 nan 8.240 nan 0.000 0.428 38 R N 0.855 121.380 120.500 0.043 0.000 2.083 38 R HA 0.004 4.365 4.340 0.036 0.000 0.237 38 R C 2.512 178.855 176.300 0.072 0.000 1.137 38 R CA 1.266 57.393 56.100 0.045 0.000 0.951 38 R CB -0.908 29.406 30.300 0.023 0.000 0.851 38 R HN 0.438 nan 8.270 nan 0.000 0.434 39 M N 0.921 120.560 119.600 0.065 0.000 2.202 39 M HA -0.122 4.379 4.480 0.036 0.000 0.262 39 M C 1.769 178.158 176.300 0.148 0.000 1.063 39 M CA 1.549 56.899 55.300 0.083 0.000 1.097 39 M CB -0.012 32.640 32.600 0.087 0.000 1.382 39 M HN 0.063 nan 8.290 nan 0.000 0.413 40 L N -0.036 121.267 121.223 0.133 0.000 2.610 40 L HA -0.048 4.314 4.340 0.036 0.000 0.232 40 L C 1.820 178.768 176.870 0.129 0.000 1.149 40 L CA 1.014 55.938 54.840 0.141 0.000 0.872 40 L CB -0.485 41.638 42.059 0.107 0.000 0.992 40 L HN 0.484 nan 8.230 nan 0.000 0.447 41 T N -4.360 110.265 114.554 0.118 0.000 3.086 41 T HA 0.047 4.419 4.350 0.036 0.000 0.250 41 T C 0.278 175.019 174.700 0.068 0.000 1.074 41 T CA -0.323 61.822 62.100 0.074 0.000 0.988 41 T CB -0.241 68.654 68.868 0.044 0.000 0.988 41 T HN 0.006 nan 8.240 nan 0.000 0.530 42 F N 3.658 123.576 119.950 -0.053 0.000 2.421 42 F HA 0.491 5.052 4.527 0.056 0.000 0.358 42 F C -0.089 175.570 175.800 -0.236 0.000 1.115 42 F CA -1.269 56.636 58.000 -0.158 0.000 1.160 42 F CB 0.555 39.468 39.000 -0.145 0.000 1.123 42 F HN -0.236 nan 8.300 nan 0.000 0.508 43 K N 6.581 126.689 120.400 -0.486 0.000 2.143 43 K HA 0.355 4.697 4.320 0.036 0.000 0.272 43 K C -1.176 175.033 176.600 -0.651 0.000 1.001 43 K CA -0.316 55.731 56.287 -0.399 0.000 0.915 43 K CB 0.860 33.126 32.500 -0.391 0.000 1.047 43 K HN 0.467 nan 8.250 nan 0.000 0.458 44 F N 0.879 120.678 119.950 -0.252 0.000 2.522 44 F HA 0.329 4.872 4.527 0.027 0.000 0.324 44 F C -0.002 175.652 175.800 -0.245 0.000 1.077 44 F CA -0.915 56.925 58.000 -0.267 0.000 0.944 44 F CB 1.095 39.881 39.000 -0.357 0.000 1.175 44 F HN 0.306 nan 8.300 nan 0.000 0.468 45 Y N 3.251 123.608 120.300 0.095 0.000 2.304 45 Y HA 0.437 5.007 4.550 0.035 0.000 0.328 45 Y C 0.145 176.270 175.900 0.374 0.000 1.123 45 Y CA -0.657 57.469 58.100 0.043 0.000 1.218 45 Y CB 0.853 39.025 38.460 -0.481 0.000 1.207 45 Y HN 0.215 nan 8.280 nan 0.000 0.495 46 M N 5.873 125.799 119.600 0.544 0.000 2.364 46 M HA 0.378 4.879 4.480 0.036 0.000 0.334 46 M C -2.758 173.825 176.300 0.473 0.000 1.107 46 M CA -2.387 53.195 55.300 0.470 0.000 0.988 46 M CB 1.467 34.208 32.600 0.234 0.000 1.673 46 M HN 0.318 nan 8.290 nan 0.000 0.441 47 P HA 0.235 nan 4.420 nan 0.000 0.278 47 P C 0.066 177.352 177.300 -0.024 0.000 1.238 47 P CA -0.231 62.896 63.100 0.045 0.000 0.794 47 P CB 1.208 32.904 31.700 -0.008 0.000 0.955 48 K N 1.323 121.695 120.400 -0.048 0.000 2.032 48 K HA -0.111 4.231 4.320 0.036 0.000 0.209 48 K C 1.004 177.549 176.600 -0.092 0.000 1.048 48 K CA 1.514 57.777 56.287 -0.040 0.000 0.927 48 K CB 0.011 32.494 32.500 -0.029 0.000 0.712 48 K HN 0.422 nan 8.250 nan 0.000 0.441 49 K N -0.230 120.070 120.400 -0.167 0.000 2.397 49 K HA 0.417 4.759 4.320 0.036 0.000 0.253 49 K C -1.912 174.380 176.600 -0.514 0.000 0.932 49 K CA -0.434 55.691 56.287 -0.270 0.000 0.795 49 K CB 2.073 34.426 32.500 -0.244 0.000 1.159 49 K HN 0.027 nan 8.250 nan 0.000 0.424 50 A N 2.816 125.460 122.820 -0.294 0.000 2.768 50 A HA 0.311 4.653 4.320 0.036 0.000 0.299 50 A C -0.174 177.652 177.584 0.404 0.000 1.171 50 A CA -0.500 51.504 52.037 -0.055 0.000 0.759 50 A CB 0.434 19.247 19.000 -0.311 0.000 1.267 50 A HN 0.829 nan 8.150 nan 0.000 0.421 51 T N -2.695 112.250 114.554 0.652 0.000 3.080 51 T HA 0.321 4.692 4.350 0.036 0.000 0.280 51 T C 0.096 174.944 174.700 0.248 0.000 0.926 51 T CA 0.005 62.313 62.100 0.346 0.000 0.883 51 T CB 0.355 69.331 68.868 0.179 0.000 1.194 51 T HN 0.378 nan 8.240 nan 0.000 0.541 52 E N 0.525 120.916 120.200 0.318 0.000 2.359 52 E HA 0.547 4.919 4.350 0.036 0.000 0.266 52 E C 0.844 177.509 176.600 0.107 0.000 0.920 52 E CA -0.849 55.535 56.400 -0.027 0.000 0.788 52 E CB 1.997 31.512 29.700 -0.309 0.000 1.279 52 E HN 0.036 nan 8.360 nan 0.000 0.438 53 L N 0.965 122.221 121.223 0.054 0.000 2.079 53 L HA -0.240 4.122 4.340 0.036 0.000 0.210 53 L C 2.315 179.186 176.870 0.001 0.000 1.081 53 L CA 1.750 56.669 54.840 0.132 0.000 0.752 53 L CB -0.443 41.642 42.059 0.042 0.000 0.896 53 L HN 0.525 nan 8.230 nan 0.000 0.433 54 K N -0.496 119.776 120.400 -0.212 0.000 2.209 54 K HA -0.213 4.128 4.320 0.036 0.000 0.204 54 K C 1.589 177.970 176.600 -0.365 0.000 1.048 54 K CA 1.702 57.806 56.287 -0.305 0.000 0.940 54 K CB -0.601 31.643 32.500 -0.427 0.000 0.729 54 K HN 0.454 nan 8.250 nan 0.000 0.451 55 H N 0.765 119.660 119.070 -0.291 0.000 2.518 55 H HA 0.035 4.612 4.556 0.035 0.000 0.289 55 H C 1.861 177.170 175.328 -0.031 0.000 1.051 55 H CA 0.659 56.590 56.048 -0.196 0.000 1.280 55 H CB -0.032 29.686 29.762 -0.072 0.000 1.380 55 H HN 0.082 nan 8.280 nan 0.000 0.566 56 L N 0.745 121.950 121.223 -0.031 0.000 2.349 56 L HA -0.233 4.128 4.340 0.036 0.000 0.220 56 L C 2.603 179.385 176.870 -0.145 0.000 1.130 56 L CA 0.936 55.645 54.840 -0.219 0.000 0.791 56 L CB -0.296 41.692 42.059 -0.118 0.000 0.918 56 L HN 0.447 nan 8.230 nan 0.000 0.444 57 Q N -0.477 119.344 119.800 0.036 0.000 2.135 57 Q HA -0.247 4.114 4.340 0.036 0.000 0.204 57 Q C 2.318 178.407 176.000 0.149 0.000 0.981 57 Q CA 1.944 57.816 55.803 0.115 0.000 0.856 57 Q CB -0.068 28.824 28.738 0.257 0.000 0.902 57 Q HN 0.636 nan 8.270 nan 0.000 0.425 58 c N 0.053 118.791 118.600 0.230 0.000 2.456 58 c HA -0.049 4.542 4.570 0.036 0.000 0.279 58 c C 2.330 176.620 174.090 0.332 0.000 1.427 58 c CA 0.023 56.572 56.329 0.366 0.000 1.778 58 c CB -1.019 41.736 42.510 0.408 0.000 1.842 58 c HN 0.563 nan 8.230 nan 0.000 0.531 59 L N 1.446 122.543 121.223 -0.210 0.000 2.168 59 L HA 0.091 4.452 4.340 0.036 0.000 0.203 59 L C 2.447 179.215 176.870 -0.170 0.000 1.078 59 L CA 1.789 56.273 54.840 -0.595 0.000 0.780 59 L CB -1.001 40.037 42.059 -1.701 0.000 0.939 59 L HN 0.317 nan 8.230 nan 0.000 0.451 60 E N -0.160 119.964 120.200 -0.126 0.000 2.085 60 E HA -0.265 4.107 4.350 0.036 0.000 0.194 60 E C 1.844 178.478 176.600 0.057 0.000 0.994 60 E CA 1.611 57.995 56.400 -0.028 0.000 0.801 60 E CB -0.048 29.643 29.700 -0.015 0.000 0.743 60 E HN 0.658 nan 8.360 nan 0.000 0.453 61 E N -0.005 120.266 120.200 0.118 0.000 2.153 61 E HA -0.153 4.219 4.350 0.036 0.000 0.194 61 E C 1.388 178.072 176.600 0.139 0.000 0.988 61 E CA 0.675 57.160 56.400 0.142 0.000 0.811 61 E CB 0.081 29.913 29.700 0.218 0.000 0.746 61 E HN 0.233 nan 8.360 nan 0.000 0.466 62 E N 0.316 120.640 120.200 0.206 0.000 2.437 62 E HA 0.051 4.422 4.350 0.036 0.000 0.189 62 E C 1.685 178.420 176.600 0.225 0.000 1.054 62 E CA -0.023 56.518 56.400 0.235 0.000 0.874 62 E CB 0.354 30.292 29.700 0.397 0.000 1.011 62 E HN 0.334 nan 8.360 nan 0.000 0.474 63 L N 0.284 121.602 121.223 0.158 0.000 2.109 63 L HA -0.124 4.237 4.340 0.036 0.000 0.207 63 L C 2.300 179.241 176.870 0.118 0.000 1.086 63 L CA 0.824 55.744 54.840 0.133 0.000 0.760 63 L CB -0.180 41.922 42.059 0.073 0.000 0.910 63 L HN -0.054 nan 8.230 nan 0.000 0.437 64 K N 0.237 120.694 120.400 0.095 0.000 2.002 64 K HA -0.114 4.227 4.320 0.036 0.000 0.209 64 K C -0.127 176.536 176.600 0.105 0.000 1.048 64 K CA 1.411 57.745 56.287 0.079 0.000 0.930 64 K CB -1.625 30.908 32.500 0.056 0.000 0.714 64 K HN 0.209 nan 8.250 nan 0.000 0.438 65 P HA -0.163 nan 4.420 nan 0.000 0.216 65 P C 1.551 178.975 177.300 0.207 0.000 1.153 65 P CA 0.861 64.087 63.100 0.209 0.000 0.858 65 P CB 0.014 31.776 31.700 0.102 0.000 0.789 66 L N 0.325 121.728 121.223 0.300 0.000 2.017 66 L HA -0.154 4.208 4.340 0.036 0.000 0.208 66 L C 2.308 179.239 176.870 0.101 0.000 1.073 66 L CA 1.954 56.977 54.840 0.306 0.000 0.745 66 L CB -1.410 40.807 42.059 0.263 0.000 0.894 66 L HN -0.050 nan 8.230 nan 0.000 0.432 67 E N -0.558 119.690 120.200 0.080 0.000 2.077 67 E HA -0.258 4.113 4.350 0.036 0.000 0.193 67 E C 1.915 178.506 176.600 -0.015 0.000 0.989 67 E CA 1.547 57.967 56.400 0.034 0.000 0.800 67 E CB -0.087 29.637 29.700 0.040 0.000 0.746 67 E HN 0.682 nan 8.360 nan 0.000 0.452 68 E N 0.184 120.373 120.200 -0.019 0.000 2.023 68 E HA -0.190 4.182 4.350 0.036 0.000 0.196 68 E C 2.227 178.714 176.600 -0.188 0.000 1.003 68 E CA 1.382 57.752 56.400 -0.050 0.000 0.809 68 E CB -0.222 29.505 29.700 0.045 0.000 0.755 68 E HN 0.150 nan 8.360 nan 0.000 0.449 69 V N 1.347 120.977 119.914 -0.474 0.000 2.490 69 V HA -0.210 3.931 4.120 0.036 0.000 0.250 69 V C 2.023 177.943 176.094 -0.291 0.000 1.061 69 V CA 1.415 63.306 62.300 -0.680 0.000 1.064 69 V CB -0.205 30.737 31.823 -1.467 0.000 0.670 69 V HN 0.253 nan 8.190 nan 0.000 0.461 70 L N -0.291 120.839 121.223 -0.156 0.000 2.217 70 L HA -0.114 4.248 4.340 0.036 0.000 0.211 70 L C 2.192 179.022 176.870 -0.065 0.000 1.107 70 L CA 1.827 56.632 54.840 -0.058 0.000 0.783 70 L CB -0.592 41.474 42.059 0.012 0.000 0.919 70 L HN 0.432 nan 8.230 nan 0.000 0.442 71 N N -0.075 118.584 118.700 -0.068 0.000 2.142 71 N HA -0.140 4.622 4.740 0.036 0.000 0.186 71 N C 1.918 177.382 175.510 -0.077 0.000 1.023 71 N CA 0.790 53.808 53.050 -0.054 0.000 0.852 71 N CB -0.021 38.444 38.487 -0.036 0.000 0.998 71 N HN 0.188 nan 8.380 nan 0.000 0.424 72 L N 0.276 121.440 121.223 -0.098 0.000 2.081 72 L HA -0.137 4.225 4.340 0.036 0.000 0.212 72 L C 1.230 178.015 176.870 -0.142 0.000 1.080 72 L CA 0.680 55.457 54.840 -0.104 0.000 0.754 72 L CB -0.345 41.650 42.059 -0.108 0.000 0.893 72 L HN 0.197 nan 8.230 nan 0.000 0.433 73 A N -0.025 122.678 122.820 -0.194 0.000 3.181 73 A HA 0.291 4.632 4.320 0.036 0.000 0.293 73 A C 0.269 177.650 177.584 -0.339 0.000 1.346 73 A CA -0.494 51.339 52.037 -0.339 0.000 1.018 73 A CB -0.358 18.335 19.000 -0.511 0.000 1.093 73 A HN 0.480 nan 8.150 nan 0.000 0.629 82 P HA -0.273 nan 4.420 nan 0.000 0.216 82 P C 1.462 178.778 177.300 0.026 0.000 1.157 82 P CA 1.533 64.648 63.100 0.026 0.000 0.880 82 P CB 0.169 31.879 31.700 0.016 0.000 0.791 83 R N 0.125 120.636 120.500 0.020 0.000 2.103 83 R HA -0.193 4.169 4.340 0.036 0.000 0.242 83 R C 1.529 177.842 176.300 0.022 0.000 1.142 83 R CA 2.189 58.301 56.100 0.019 0.000 0.960 83 R CB -0.918 29.391 30.300 0.014 0.000 0.858 83 R HN 0.159 nan 8.270 nan 0.000 0.439 84 D N 0.746 121.160 120.400 0.023 0.000 2.097 84 D HA -0.168 4.494 4.640 0.036 0.000 0.197 84 D C 1.925 178.245 176.300 0.033 0.000 0.984 84 D CA 0.879 54.894 54.000 0.025 0.000 0.826 84 D CB -0.293 40.522 40.800 0.024 0.000 0.973 84 D HN 0.204 nan 8.370 nan 0.000 0.460 85 L N 1.024 122.269 121.223 0.037 0.000 2.056 85 L HA -0.105 4.256 4.340 0.036 0.000 0.207 85 L C 1.988 178.886 176.870 0.046 0.000 1.078 85 L CA 1.275 56.143 54.840 0.047 0.000 0.749 85 L CB -0.486 41.601 42.059 0.048 0.000 0.901 85 L HN -0.076 nan 8.230 nan 0.000 0.433 86 I N -0.808 119.787 120.570 0.040 0.000 2.252 86 I HA -0.227 3.965 4.170 0.036 0.000 0.245 86 I C 2.703 178.835 176.117 0.026 0.000 1.102 86 I CA 1.608 62.931 61.300 0.038 0.000 1.385 86 I CB -1.512 36.513 38.000 0.043 0.000 1.064 86 I HN 0.405 nan 8.210 nan 0.000 0.414 87 S N 1.280 116.993 115.700 0.022 0.000 2.382 87 S HA -0.169 4.322 4.470 0.036 0.000 0.228 87 S C 1.783 176.386 174.600 0.004 0.000 1.027 87 S CA 1.479 59.687 58.200 0.012 0.000 0.991 87 S CB -0.192 63.016 63.200 0.013 0.000 0.823 87 S HN 0.419 nan 8.310 nan 0.000 0.469 88 N N 1.381 120.090 118.700 0.015 0.000 2.188 88 N HA 0.041 4.802 4.740 0.036 0.000 0.184 88 N C 1.722 177.221 175.510 -0.019 0.000 1.018 88 N CA 1.290 54.344 53.050 0.007 0.000 0.858 88 N CB -0.464 38.058 38.487 0.059 0.000 0.989 88 N HN 0.492 nan 8.380 nan 0.000 0.426 89 I N 0.815 121.389 120.570 0.006 0.000 2.252 89 I HA -0.225 3.966 4.170 0.036 0.000 0.245 89 I C 2.072 178.164 176.117 -0.042 0.000 1.102 89 I CA 0.855 62.148 61.300 -0.011 0.000 1.385 89 I CB -0.282 37.720 38.000 0.005 0.000 1.064 89 I HN 0.184 nan 8.210 nan 0.000 0.414 90 N N 0.355 119.037 118.700 -0.029 0.000 2.166 90 N HA -0.155 4.606 4.740 0.036 0.000 0.186 90 N C 1.906 177.391 175.510 -0.041 0.000 1.019 90 N CA 0.882 53.912 53.050 -0.032 0.000 0.856 90 N CB 0.221 38.700 38.487 -0.013 0.000 0.993 90 N HN 0.022 nan 8.380 nan 0.000 0.426 91 V N 1.479 121.365 119.914 -0.047 0.000 2.287 91 V HA -0.234 3.907 4.120 0.036 0.000 0.248 91 V C 2.203 178.247 176.094 -0.082 0.000 1.053 91 V CA 1.197 63.462 62.300 -0.058 0.000 1.027 91 V CB -0.419 31.367 31.823 -0.062 0.000 0.646 91 V HN 0.391 nan 8.190 nan 0.000 0.447 92 I N -0.348 120.150 120.570 -0.120 0.000 2.252 92 I HA -0.167 4.024 4.170 0.036 0.000 0.245 92 I C 2.522 178.597 176.117 -0.071 0.000 1.102 92 I CA 1.394 62.614 61.300 -0.133 0.000 1.385 92 I CB -1.135 36.749 38.000 -0.193 0.000 1.064 92 I HN 0.166 nan 8.210 nan 0.000 0.414 93 V N 1.131 121.007 119.914 -0.064 0.000 2.282 93 V HA -0.291 3.851 4.120 0.036 0.000 0.249 93 V C 2.657 178.730 176.094 -0.036 0.000 1.057 93 V CA 1.700 63.967 62.300 -0.055 0.000 1.032 93 V CB -0.536 31.235 31.823 -0.087 0.000 0.645 93 V HN 0.334 nan 8.190 nan 0.000 0.447 94 L N -0.529 120.673 121.223 -0.035 0.000 2.046 94 L HA -0.166 4.195 4.340 0.036 0.000 0.208 94 L C 2.776 179.634 176.870 -0.020 0.000 1.077 94 L CA 1.407 56.233 54.840 -0.022 0.000 0.747 94 L CB -0.529 41.518 42.059 -0.020 0.000 0.896 94 L HN 0.350 nan 8.230 nan 0.000 0.432 95 E N -0.040 120.142 120.200 -0.030 0.000 2.110 95 E HA -0.181 4.191 4.350 0.036 0.000 0.193 95 E C 2.308 178.898 176.600 -0.016 0.000 0.988 95 E CA 1.056 57.440 56.400 -0.027 0.000 0.804 95 E CB -0.182 29.493 29.700 -0.041 0.000 0.745 95 E HN 0.481 nan 8.360 nan 0.000 0.458 96 L N 0.622 121.838 121.223 -0.012 0.000 2.044 96 L HA -0.162 4.199 4.340 0.036 0.000 0.205 96 L C 2.515 179.390 176.870 0.008 0.000 1.075 96 L CA 1.610 56.454 54.840 0.006 0.000 0.747 96 L CB -0.227 41.849 42.059 0.028 0.000 0.903 96 L HN 0.126 nan 8.230 nan 0.000 0.435 97 K N -0.299 120.103 120.400 0.004 0.000 2.323 97 K HA 0.237 4.578 4.320 0.036 0.000 0.197 97 K C 0.847 177.445 176.600 -0.004 0.000 1.043 97 K CA 0.620 56.907 56.287 0.000 0.000 0.997 97 K CB 0.246 32.745 32.500 -0.002 0.000 0.807 97 K HN 0.164 nan 8.250 nan 0.000 0.497 98 G N 0.640 109.438 108.800 -0.003 0.000 2.781 98 G HA2 -0.264 3.718 3.960 0.036 0.000 0.683 98 G HA3 -0.264 3.718 3.960 0.036 0.000 0.683 98 G C 0.193 175.096 174.900 0.005 0.000 1.390 98 G CA -0.133 44.966 45.100 -0.001 0.000 0.850 98 G HN 0.464 nan 8.290 nan 0.000 0.557 99 S N -1.450 114.255 115.700 0.007 0.000 2.540 99 S HA 0.235 4.726 4.470 0.036 0.000 0.218 99 S C 1.320 175.930 174.600 0.017 0.000 0.977 99 S CA 0.971 59.179 58.200 0.013 0.000 0.918 99 S CB 0.484 63.690 63.200 0.010 0.000 0.806 99 S HN 0.702 nan 8.310 nan 0.000 0.496 100 E N 1.622 121.830 120.200 0.014 0.000 2.158 100 E HA 0.020 4.392 4.350 0.036 0.000 0.191 100 E C -0.098 176.515 176.600 0.023 0.000 0.982 100 E CA 0.638 57.048 56.400 0.016 0.000 0.823 100 E CB -0.049 29.657 29.700 0.010 0.000 0.766 100 E HN 0.419 nan 8.360 nan 0.000 0.468 101 T N 2.252 116.821 114.554 0.024 0.000 2.834 101 T HA 0.107 4.478 4.350 0.036 0.000 0.298 101 T C 0.254 174.997 174.700 0.071 0.000 0.966 101 T CA -0.117 62.005 62.100 0.037 0.000 1.141 101 T CB 0.961 69.838 68.868 0.016 0.000 0.905 101 T HN 0.132 nan 8.240 nan 0.000 0.535 102 T N 1.023 115.631 114.554 0.089 0.000 2.907 102 T HA 0.743 5.115 4.350 0.036 0.000 0.284 102 T C -0.823 174.010 174.700 0.222 0.000 1.004 102 T CA -0.831 61.338 62.100 0.115 0.000 1.063 102 T CB 0.783 69.694 68.868 0.071 0.000 0.992 102 T HN 0.468 nan 8.240 nan 0.000 0.483 103 F N 2.043 122.004 119.950 0.018 0.000 2.654 103 F HA 0.520 5.068 4.527 0.034 0.000 0.314 103 F C -1.583 174.233 175.800 0.026 0.000 1.116 103 F CA -1.254 56.763 58.000 0.028 0.000 1.017 103 F CB 2.016 41.040 39.000 0.040 0.000 1.285 103 F HN 0.813 nan 8.300 nan 0.000 0.448 104 M N 6.513 125.568 119.600 -0.908 0.000 2.114 104 M HA 0.422 4.923 4.480 0.036 0.000 0.332 104 M C -1.334 174.343 176.300 -1.039 0.000 1.014 104 M CA -0.378 54.511 55.300 -0.685 0.000 0.956 104 M CB 0.678 33.058 32.600 -0.368 0.000 1.551 104 M HN 0.772 nan 8.290 nan 0.000 0.427 105 c N 4.234 122.460 118.600 -0.623 0.000 2.632 105 c HA 0.189 4.780 4.570 0.036 0.000 0.415 105 c C 0.265 174.051 174.090 -0.507 0.000 1.332 105 c CA -0.197 55.818 56.329 -0.523 0.000 1.874 105 c CB -0.608 41.655 42.510 -0.411 0.000 2.596 105 c HN 0.719 nan 8.230 nan 0.000 0.590 106 E N 1.755 121.693 120.200 -0.435 0.000 2.129 106 E HA 0.389 4.761 4.350 0.036 0.000 0.268 106 E C -1.253 175.162 176.600 -0.308 0.000 0.900 106 E CA -0.194 56.041 56.400 -0.275 0.000 0.755 106 E CB 0.940 30.561 29.700 -0.132 0.000 1.117 106 E HN 0.583 nan 8.360 nan 0.000 0.410 107 Y N 1.063 121.393 120.300 0.050 0.000 2.376 107 Y HA 0.488 5.060 4.550 0.036 0.000 0.325 107 Y C 0.735 176.700 175.900 0.110 0.000 1.199 107 Y CA -0.882 57.288 58.100 0.116 0.000 1.206 107 Y CB 1.126 39.686 38.460 0.167 0.000 1.229 107 Y HN 0.531 nan 8.280 nan 0.000 0.480 108 A N 1.345 124.332 122.820 0.278 0.000 2.346 108 A HA 0.124 4.465 4.320 0.036 0.000 0.252 108 A C 0.785 178.487 177.584 0.196 0.000 1.089 108 A CA -0.266 51.875 52.037 0.175 0.000 0.797 108 A CB 0.146 19.223 19.000 0.129 0.000 1.047 108 A HN 0.857 nan 8.150 nan 0.000 0.494 109 D N 0.068 120.544 120.400 0.127 0.000 2.123 109 D HA -0.039 4.622 4.640 0.036 0.000 0.200 109 D C 0.149 176.501 176.300 0.087 0.000 0.976 109 D CA 1.037 55.104 54.000 0.111 0.000 0.831 109 D CB -0.080 40.762 40.800 0.069 0.000 0.974 109 D HN 0.560 nan 8.370 nan 0.000 0.469 110 E N 1.579 121.818 120.200 0.064 0.000 2.257 110 E HA 0.103 4.474 4.350 0.036 0.000 0.278 110 E C 0.511 177.121 176.600 0.017 0.000 1.049 110 E CA 0.055 56.472 56.400 0.030 0.000 0.876 110 E CB 0.939 30.657 29.700 0.029 0.000 1.035 110 E HN 0.231 nan 8.360 nan 0.000 0.419 111 T N -0.248 114.269 114.554 -0.062 0.000 2.770 111 T HA 0.684 5.055 4.350 0.036 0.000 0.281 111 T C 0.128 174.817 174.700 -0.019 0.000 0.981 111 T CA -0.869 61.152 62.100 -0.131 0.000 0.955 111 T CB 1.534 70.188 68.868 -0.358 0.000 1.060 111 T HN 0.448 nan 8.240 nan 0.000 0.531 112 A N 0.625 123.471 122.820 0.044 0.000 2.527 112 A HA 0.781 5.123 4.320 0.036 0.000 0.293 112 A C 0.439 178.152 177.584 0.214 0.000 1.117 112 A CA -0.610 51.504 52.037 0.127 0.000 0.723 112 A CB 1.034 20.139 19.000 0.174 0.000 1.313 112 A HN 1.268 nan 8.150 nan 0.000 0.411 113 T N -1.121 113.552 114.554 0.199 0.000 2.726 113 T HA 0.296 4.668 4.350 0.036 0.000 0.294 113 T C 1.313 176.212 174.700 0.331 0.000 1.013 113 T CA 0.355 62.614 62.100 0.264 0.000 0.996 113 T CB 0.241 69.213 68.868 0.174 0.000 1.016 113 T HN 0.815 nan 8.240 nan 0.000 0.529 114 I N 0.630 121.410 120.570 0.350 0.000 2.361 114 I HA -0.125 4.066 4.170 0.036 0.000 0.251 114 I C 2.120 178.293 176.117 0.093 0.000 1.133 114 I CA 1.265 62.631 61.300 0.111 0.000 1.413 114 I CB -0.200 37.931 38.000 0.217 0.000 1.073 114 I HN 0.579 nan 8.210 nan 0.000 0.424 115 V N 1.176 121.159 119.914 0.115 0.000 2.307 115 V HA -0.271 3.870 4.120 0.036 0.000 0.245 115 V C 2.265 178.404 176.094 0.076 0.000 1.045 115 V CA 2.197 64.543 62.300 0.077 0.000 1.024 115 V CB -0.729 31.131 31.823 0.062 0.000 0.651 115 V HN 0.468 nan 8.190 nan 0.000 0.449 116 E N -0.450 119.811 120.200 0.101 0.000 2.106 116 E HA -0.215 4.156 4.350 0.036 0.000 0.192 116 E C 1.987 178.649 176.600 0.104 0.000 0.984 116 E CA 1.464 57.917 56.400 0.088 0.000 0.806 116 E CB -0.261 29.496 29.700 0.094 0.000 0.750 116 E HN 0.639 nan 8.360 nan 0.000 0.458 117 F N 1.400 121.335 119.950 -0.025 0.000 2.102 117 F HA -0.148 4.397 4.527 0.030 0.000 0.298 117 F C 1.783 177.609 175.800 0.044 0.000 1.105 117 F CA 1.309 59.294 58.000 -0.026 0.000 1.239 117 F CB -0.077 38.766 39.000 -0.262 0.000 0.991 117 F HN -0.100 nan 8.300 nan 0.000 0.474 118 L N 0.269 121.495 121.223 0.005 0.000 2.027 118 L HA -0.227 4.135 4.340 0.036 0.000 0.206 118 L C 2.132 178.982 176.870 -0.034 0.000 1.074 118 L CA 1.906 56.717 54.840 -0.048 0.000 0.745 118 L CB -1.094 40.980 42.059 0.025 0.000 0.898 118 L HN 0.206 nan 8.230 nan 0.000 0.433 119 N N -0.186 118.503 118.700 -0.019 0.000 2.104 119 N HA -0.253 4.509 4.740 0.036 0.000 0.190 119 N C 1.953 177.428 175.510 -0.057 0.000 1.024 119 N CA 1.099 54.136 53.050 -0.022 0.000 0.853 119 N CB -0.092 38.388 38.487 -0.012 0.000 1.008 119 N HN 0.161 nan 8.380 nan 0.000 0.424 120 R N 0.439 120.860 120.500 -0.131 0.000 2.073 120 R HA -0.095 4.266 4.340 0.036 0.000 0.234 120 R C 1.483 177.601 176.300 -0.304 0.000 1.134 120 R CA 1.494 57.439 56.100 -0.259 0.000 0.952 120 R CB -0.468 29.597 30.300 -0.392 0.000 0.850 120 R HN 0.351 nan 8.270 nan 0.000 0.433 121 W N -0.223 120.973 121.300 -0.175 0.000 2.467 121 W HA 0.072 4.753 4.660 0.035 0.000 0.275 121 W C 1.825 178.350 176.519 0.009 0.000 1.239 121 W CA 0.270 57.537 57.345 -0.131 0.000 1.266 121 W CB -0.064 29.190 29.460 -0.344 0.000 1.112 121 W HN 0.084 nan 8.180 nan 0.000 0.576 122 I N -0.306 120.356 120.570 0.153 0.000 2.202 122 I HA -0.286 3.905 4.170 0.036 0.000 0.242 122 I C 2.364 178.537 176.117 0.094 0.000 1.091 122 I CA 1.426 62.792 61.300 0.110 0.000 1.368 122 I CB -0.824 37.206 38.000 0.050 0.000 1.058 122 I HN -0.155 nan 8.210 nan 0.000 0.410 123 T N 0.801 115.386 114.554 0.052 0.000 2.720 123 T HA -0.238 4.134 4.350 0.036 0.000 0.268 123 T C 1.667 176.396 174.700 0.049 0.000 1.037 123 T CA 1.631 63.745 62.100 0.023 0.000 1.144 123 T CB -0.433 68.425 68.868 -0.017 0.000 0.864 123 T HN 0.301 nan 8.240 nan 0.000 0.444 124 F N 1.366 121.296 119.950 -0.035 0.000 2.069 124 F HA -0.206 4.342 4.527 0.035 0.000 0.298 124 F C 2.520 178.363 175.800 0.071 0.000 1.113 124 F CA 1.081 59.092 58.000 0.017 0.000 1.214 124 F CB -0.786 38.262 39.000 0.080 0.000 0.978 124 F HN 0.170 nan 8.300 nan 0.000 0.474 125 C N 0.622 120.054 119.300 0.221 0.000 2.413 125 C HA -0.238 4.244 4.460 0.036 0.000 0.277 125 C C 2.727 177.683 174.990 -0.056 0.000 1.228 125 C CA 1.489 60.554 59.018 0.079 0.000 1.731 125 C CB -1.439 26.402 27.740 0.168 0.000 2.042 125 C HN 0.586 nan 8.230 nan 0.000 0.468 126 Q N 0.273 120.060 119.800 -0.021 0.000 2.077 126 Q HA -0.234 4.127 4.340 0.036 0.000 0.206 126 Q C 2.493 178.439 176.000 -0.089 0.000 0.989 126 Q CA 2.114 57.892 55.803 -0.042 0.000 0.853 126 Q CB -0.391 28.335 28.738 -0.020 0.000 0.907 126 Q HN 0.715 nan 8.270 nan 0.000 0.418 127 S N 0.048 115.669 115.700 -0.132 0.000 2.359 127 S HA -0.160 4.331 4.470 0.036 0.000 0.224 127 S C 1.864 176.340 174.600 -0.206 0.000 1.035 127 S CA 1.130 59.232 58.200 -0.164 0.000 1.018 127 S CB -0.150 62.938 63.200 -0.187 0.000 0.876 127 S HN 0.274 nan 8.310 nan 0.000 0.448 128 I N 1.560 121.940 120.570 -0.317 0.000 2.202 128 I HA -0.106 4.085 4.170 0.036 0.000 0.242 128 I C 2.337 178.368 176.117 -0.144 0.000 1.091 128 I CA 1.053 62.194 61.300 -0.264 0.000 1.368 128 I CB -1.525 36.274 38.000 -0.335 0.000 1.058 128 I HN 0.354 nan 8.210 nan 0.000 0.410 129 I N 0.765 121.266 120.570 -0.115 0.000 2.118 129 I HA -0.381 3.811 4.170 0.036 0.000 0.241 129 I C 2.849 178.931 176.117 -0.058 0.000 1.070 129 I CA 1.927 63.188 61.300 -0.065 0.000 1.327 129 I CB -0.419 37.555 38.000 -0.044 0.000 1.034 129 I HN 0.229 nan 8.210 nan 0.000 0.405 130 S N 0.165 115.826 115.700 -0.064 0.000 2.402 130 S HA -0.229 4.262 4.470 0.036 0.000 0.233 130 S C 1.977 176.547 174.600 -0.051 0.000 1.030 130 S CA 2.188 60.356 58.200 -0.052 0.000 1.003 130 S CB -0.599 62.568 63.200 -0.054 0.000 0.813 130 S HN 0.664 nan 8.310 nan 0.000 0.477 131 T N -0.553 113.963 114.554 -0.063 0.000 3.148 131 T HA 0.344 4.715 4.350 0.036 0.000 0.253 131 T C 0.408 175.081 174.700 -0.044 0.000 1.134 131 T CA 0.290 62.358 62.100 -0.054 0.000 1.051 131 T CB -0.523 68.306 68.868 -0.065 0.000 0.959 131 T HN 0.407 nan 8.240 nan 0.000 0.525 132 L N 0.000 121.198 121.223 -0.042 0.000 2.949 132 L HA 0.000 4.361 4.340 0.036 0.000 0.249 132 L CA 0.000 54.821 54.840 -0.032 0.000 0.813 132 L CB 0.000 42.040 42.059 -0.032 0.000 0.961 132 L HN 0.000 nan 8.230 nan 0.000 0.502