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 3ota_1_F DATA FIRST_RESID 0 DATA SEQUENCE AXIVGLGTDI AEIERVEKAL ARSGENFARR ILTDSELEQF HASKQQGRFL DATA SEQUENCE AKRFAAKEAA SKALGTGIAQ GVTFHDFTIS HDKLGKPLLI LSGQAAELAS DATA SEQUENCE QLQVENIHLS ISDERHYAXA TVILER 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.593 177.584 0.015 0.000 1.274 0 A CA 0.000 52.045 52.037 0.014 0.000 0.836 0 A CB 0.000 19.007 19.000 0.012 0.000 0.831 3 V N 1.147 121.072 119.914 0.019 0.000 3.605 3 V HA 0.733 4.855 4.120 0.004 0.000 0.284 3 V C 0.575 176.675 176.094 0.010 0.000 1.386 3 V CA 0.621 62.928 62.300 0.012 0.000 1.053 3 V CB 0.558 32.387 31.823 0.010 0.000 0.857 3 V HN 0.843 nan 8.190 nan 0.000 0.436 4 G N 0.377 109.186 108.800 0.014 0.000 2.702 4 G HA2 0.602 4.564 3.960 0.004 0.000 0.296 4 G HA3 0.602 4.564 3.960 0.004 0.000 0.296 4 G C -2.297 172.609 174.900 0.010 0.000 1.463 4 G CA -0.478 44.628 45.100 0.009 0.000 0.890 4 G HN 0.441 nan 8.290 nan 0.000 0.534 5 L N 0.935 122.158 121.223 0.001 0.000 2.436 5 L HA 0.949 5.291 4.340 0.004 0.000 0.268 5 L C -0.078 176.782 176.870 -0.015 0.000 0.974 5 L CA -0.181 54.658 54.840 -0.003 0.000 0.826 5 L CB 2.199 44.257 42.059 -0.002 0.000 1.291 5 L HN 1.113 nan 8.230 nan 0.000 0.406 6 G N 1.269 110.055 108.800 -0.024 0.000 2.682 6 G HA2 0.633 4.595 3.960 0.004 0.000 0.300 6 G HA3 0.633 4.595 3.960 0.004 0.000 0.300 6 G C -1.572 173.304 174.900 -0.039 0.000 1.391 6 G CA -0.425 44.650 45.100 -0.042 0.000 0.990 6 G HN 0.673 nan 8.290 nan 0.000 0.501 7 T N -0.252 114.280 114.554 -0.037 0.000 2.900 7 T HA 0.630 4.982 4.350 0.004 0.000 0.303 7 T C -2.053 172.635 174.700 -0.022 0.000 1.142 7 T CA -0.461 61.623 62.100 -0.026 0.000 1.007 7 T CB 2.279 71.138 68.868 -0.015 0.000 1.156 7 T HN 0.648 nan 8.240 nan 0.000 0.490 8 D N 1.730 122.126 120.400 -0.005 0.000 2.837 8 D HA 0.574 5.216 4.640 0.004 0.000 0.220 8 D C -1.520 174.815 176.300 0.058 0.000 1.236 8 D CA -0.478 53.535 54.000 0.022 0.000 0.838 8 D CB 1.654 42.458 40.800 0.007 0.000 1.647 8 D HN 0.587 nan 8.370 nan 0.000 0.486 9 I N 1.922 122.545 120.570 0.088 0.000 2.545 9 I HA 0.845 5.017 4.170 0.004 0.000 0.292 9 I C -1.596 174.638 176.117 0.196 0.000 1.040 9 I CA -0.619 60.753 61.300 0.120 0.000 1.068 9 I CB 1.516 39.548 38.000 0.054 0.000 1.251 9 I HN 0.534 nan 8.210 nan 0.000 0.424 10 A N 5.928 128.895 122.820 0.246 0.000 2.393 10 A HA 0.446 4.768 4.320 0.004 0.000 0.306 10 A C -0.940 176.793 177.584 0.248 0.000 1.050 10 A CA -0.594 51.591 52.037 0.247 0.000 0.724 10 A CB 1.348 20.506 19.000 0.264 0.000 1.248 10 A HN 0.778 nan 8.150 nan 0.000 0.424 11 E N 2.686 122.996 120.200 0.183 0.000 2.180 11 E HA 0.279 4.631 4.350 0.004 0.000 0.283 11 E C 0.341 176.918 176.600 -0.038 0.000 1.061 11 E CA -0.339 56.085 56.400 0.039 0.000 0.861 11 E CB 0.341 30.073 29.700 0.052 0.000 1.056 11 E HN 0.618 nan 8.360 nan 0.000 0.407 12 I N 3.997 124.515 120.570 -0.086 0.000 2.226 12 I HA -0.263 3.909 4.170 0.004 0.000 0.245 12 I C 2.297 178.392 176.117 -0.037 0.000 1.100 12 I CA 1.118 62.394 61.300 -0.040 0.000 1.374 12 I CB -0.226 37.743 38.000 -0.052 0.000 1.057 12 I HN 0.698 nan 8.210 nan 0.000 0.413 13 E N 1.241 121.408 120.200 -0.056 0.000 2.118 13 E HA -0.232 4.120 4.350 0.004 0.000 0.195 13 E C 2.350 178.928 176.600 -0.037 0.000 0.992 13 E CA 1.060 57.441 56.400 -0.033 0.000 0.804 13 E CB 0.115 29.803 29.700 -0.021 0.000 0.741 13 E HN 0.376 nan 8.360 nan 0.000 0.458 14 R N -0.038 120.431 120.500 -0.051 0.000 2.092 14 R HA -0.076 4.266 4.340 0.004 0.000 0.231 14 R C 2.423 178.662 176.300 -0.102 0.000 1.119 14 R CA 1.165 57.218 56.100 -0.077 0.000 0.970 14 R CB -0.287 29.966 30.300 -0.079 0.000 0.864 14 R HN 0.173 nan 8.270 nan 0.000 0.440 15 V N 1.515 121.392 119.914 -0.061 0.000 2.358 15 V HA -0.205 3.917 4.120 0.004 0.000 0.246 15 V C 2.082 178.216 176.094 0.066 0.000 1.047 15 V CA 1.709 64.021 62.300 0.019 0.000 1.035 15 V CB -0.453 31.411 31.823 0.068 0.000 0.658 15 V HN 0.332 nan 8.190 nan 0.000 0.452 16 E N 0.165 120.388 120.200 0.039 0.000 2.077 16 E HA -0.245 4.107 4.350 0.004 0.000 0.193 16 E C 2.306 178.916 176.600 0.016 0.000 0.989 16 E CA 1.318 57.746 56.400 0.046 0.000 0.800 16 E CB -0.177 29.538 29.700 0.024 0.000 0.746 16 E HN 0.569 nan 8.360 nan 0.000 0.452 17 K N 0.442 120.826 120.400 -0.025 0.000 2.097 17 K HA -0.118 4.204 4.320 0.004 0.000 0.206 17 K C 2.198 178.750 176.600 -0.080 0.000 1.049 17 K CA 1.058 57.316 56.287 -0.047 0.000 0.933 17 K CB -0.132 32.331 32.500 -0.062 0.000 0.717 17 K HN 0.055 nan 8.250 nan 0.000 0.442 18 A N 1.392 124.120 122.820 -0.153 0.000 1.902 18 A HA -0.129 4.193 4.320 0.004 0.000 0.217 18 A C 2.105 179.628 177.584 -0.101 0.000 1.181 18 A CA 1.228 53.086 52.037 -0.299 0.000 0.623 18 A CB -0.584 17.935 19.000 -0.802 0.000 0.818 18 A HN 0.160 nan 8.150 nan 0.000 0.443 19 L N -0.901 120.371 121.223 0.080 0.000 2.093 19 L HA -0.162 4.180 4.340 0.004 0.000 0.208 19 L C 3.004 179.936 176.870 0.103 0.000 1.085 19 L CA 0.934 55.890 54.840 0.193 0.000 0.755 19 L CB -0.421 41.789 42.059 0.252 0.000 0.904 19 L HN 0.438 nan 8.230 nan 0.000 0.435 20 A N -0.155 122.695 122.820 0.049 0.000 2.015 20 A HA -0.140 4.182 4.320 0.004 0.000 0.219 20 A C 2.355 179.947 177.584 0.014 0.000 1.163 20 A CA 1.156 53.209 52.037 0.027 0.000 0.646 20 A CB -0.281 18.725 19.000 0.010 0.000 0.806 20 A HN 0.343 nan 8.150 nan 0.000 0.448 21 R N -1.193 119.305 120.500 -0.003 0.000 2.064 21 R HA 0.107 4.449 4.340 0.004 0.000 0.221 21 R C 1.530 177.835 176.300 0.007 0.000 1.136 21 R CA 1.448 57.539 56.100 -0.014 0.000 0.980 21 R CB -0.088 30.183 30.300 -0.049 0.000 0.876 21 R HN 0.409 nan 8.270 nan 0.000 0.437 22 S N -0.654 115.059 115.700 0.021 0.000 2.578 22 S HA 0.227 4.699 4.470 0.004 0.000 0.228 22 S C 0.822 175.495 174.600 0.121 0.000 1.022 22 S CA 0.176 58.410 58.200 0.057 0.000 0.967 22 S CB 1.311 64.535 63.200 0.040 0.000 0.914 22 S HN 0.617 nan 8.310 nan 0.000 0.515 23 G N 2.871 111.761 108.800 0.149 0.000 2.672 23 G HA2 -0.466 3.496 3.960 0.004 0.000 0.324 23 G HA3 -0.466 3.496 3.960 0.004 0.000 0.324 23 G C 0.791 175.817 174.900 0.209 0.000 1.286 23 G CA 1.151 46.361 45.100 0.183 0.000 1.004 23 G HN 0.456 nan 8.290 nan 0.000 0.548 24 E N 0.792 121.100 120.200 0.180 0.000 2.160 24 E HA -0.104 4.248 4.350 0.004 0.000 0.195 24 E C 2.335 179.005 176.600 0.116 0.000 0.991 24 E CA 1.905 58.410 56.400 0.174 0.000 0.810 24 E CB -0.306 29.497 29.700 0.173 0.000 0.742 24 E HN 0.462 nan 8.360 nan 0.000 0.466 25 N N -0.312 118.461 118.700 0.122 0.000 2.166 25 N HA -0.166 4.576 4.740 0.004 0.000 0.186 25 N C 1.493 177.092 175.510 0.148 0.000 1.019 25 N CA 1.128 54.246 53.050 0.113 0.000 0.856 25 N CB -0.426 38.123 38.487 0.102 0.000 0.993 25 N HN 0.257 nan 8.380 nan 0.000 0.426 26 F N 1.684 121.630 119.950 -0.006 0.000 2.118 26 F HA 0.126 4.655 4.527 0.003 0.000 0.293 26 F C 2.239 177.984 175.800 -0.091 0.000 1.102 26 F CA 0.998 58.971 58.000 -0.044 0.000 1.247 26 F CB -0.806 38.167 39.000 -0.045 0.000 1.017 26 F HN -0.002 nan 8.300 nan 0.000 0.475 27 A N 0.984 123.630 122.820 -0.289 0.000 1.908 27 A HA -0.187 4.135 4.320 0.004 0.000 0.218 27 A C 2.390 179.737 177.584 -0.394 0.000 1.181 27 A CA 1.630 53.318 52.037 -0.583 0.000 0.627 27 A CB -0.753 17.833 19.000 -0.690 0.000 0.818 27 A HN 0.430 nan 8.150 nan 0.000 0.445 28 R N -1.038 119.369 120.500 -0.156 0.000 2.148 28 R HA -0.102 4.240 4.340 0.004 0.000 0.227 28 R C 2.391 178.749 176.300 0.096 0.000 1.103 28 R CA 1.340 57.425 56.100 -0.026 0.000 0.983 28 R CB -0.260 30.068 30.300 0.047 0.000 0.874 28 R HN 0.652 nan 8.270 nan 0.000 0.451 29 R N 0.769 121.260 120.500 -0.015 0.000 2.092 29 R HA -0.067 4.275 4.340 0.004 0.000 0.231 29 R C 1.856 178.099 176.300 -0.094 0.000 1.119 29 R CA 1.190 57.264 56.100 -0.042 0.000 0.970 29 R CB 0.032 30.317 30.300 -0.026 0.000 0.864 29 R HN 0.039 nan 8.270 nan 0.000 0.440 30 I N 0.773 121.186 120.570 -0.262 0.000 2.480 30 I HA 0.024 4.196 4.170 0.004 0.000 0.251 30 I C 0.843 176.953 176.117 -0.011 0.000 1.124 30 I CA 0.709 61.791 61.300 -0.364 0.000 1.444 30 I CB -0.581 37.054 38.000 -0.609 0.000 1.098 30 I HN 0.124 nan 8.210 nan 0.000 0.428 31 L N 0.998 122.197 121.223 -0.041 0.000 2.325 31 L HA 0.304 4.646 4.340 0.004 0.000 0.278 31 L C 0.723 177.533 176.870 -0.100 0.000 1.023 31 L CA -0.587 54.229 54.840 -0.039 0.000 0.811 31 L CB 1.584 43.534 42.059 -0.181 0.000 1.249 31 L HN 0.131 nan 8.230 nan 0.000 0.431 32 T N -3.093 111.369 114.554 -0.153 0.000 2.766 32 T HA 0.059 4.411 4.350 0.004 0.000 0.295 32 T C 0.699 175.272 174.700 -0.212 0.000 1.024 32 T CA -0.652 61.248 62.100 -0.332 0.000 1.018 32 T CB 0.967 69.725 68.868 -0.183 0.000 1.002 32 T HN 0.502 nan 8.240 nan 0.000 0.532 33 D N 0.354 120.634 120.400 -0.200 0.000 2.149 33 D HA -0.104 4.538 4.640 0.004 0.000 0.198 33 D C 2.222 178.482 176.300 -0.066 0.000 0.990 33 D CA 1.528 55.463 54.000 -0.108 0.000 0.839 33 D CB -0.527 40.229 40.800 -0.074 0.000 0.948 33 D HN 0.619 nan 8.370 nan 0.000 0.460 34 S N 0.095 115.763 115.700 -0.053 0.000 2.368 34 S HA -0.150 4.322 4.470 0.004 0.000 0.224 34 S C 1.712 176.318 174.600 0.010 0.000 1.029 34 S CA 1.048 59.240 58.200 -0.014 0.000 0.988 34 S CB -0.040 63.156 63.200 -0.006 0.000 0.838 34 S HN 0.221 nan 8.310 nan 0.000 0.462 35 E N 0.525 120.731 120.200 0.010 0.000 2.204 35 E HA -0.011 4.341 4.350 0.004 0.000 0.194 35 E C 2.042 178.660 176.600 0.030 0.000 0.989 35 E CA 0.794 57.240 56.400 0.077 0.000 0.824 35 E CB -0.194 29.561 29.700 0.091 0.000 0.756 35 E HN 0.479 nan 8.360 nan 0.000 0.477 36 L N 1.038 122.208 121.223 -0.087 0.000 2.131 36 L HA -0.214 4.128 4.340 0.004 0.000 0.210 36 L C 2.192 178.889 176.870 -0.288 0.000 1.092 36 L CA 1.207 55.899 54.840 -0.247 0.000 0.759 36 L CB -0.270 41.622 42.059 -0.279 0.000 0.903 36 L HN 0.178 nan 8.230 nan 0.000 0.435 37 E N -0.348 119.796 120.200 -0.095 0.000 2.077 37 E HA -0.280 4.073 4.350 0.004 0.000 0.193 37 E C 2.173 178.760 176.600 -0.023 0.000 0.989 37 E CA 1.352 57.746 56.400 -0.010 0.000 0.800 37 E CB -0.085 29.631 29.700 0.026 0.000 0.746 37 E HN 0.606 nan 8.360 nan 0.000 0.452 38 Q N -0.113 119.681 119.800 -0.010 0.000 2.123 38 Q HA -0.128 4.214 4.340 0.004 0.000 0.199 38 Q C 2.010 177.812 176.000 -0.329 0.000 0.966 38 Q CA 1.043 56.834 55.803 -0.020 0.000 0.845 38 Q CB -0.223 28.634 28.738 0.199 0.000 0.907 38 Q HN 0.252 nan 8.270 nan 0.000 0.439 39 F N 1.193 120.717 119.950 -0.711 0.000 2.095 39 F HA -0.236 4.293 4.527 0.003 0.000 0.298 39 F C 1.842 177.333 175.800 -0.515 0.000 1.104 39 F CA 1.871 59.196 58.000 -1.124 0.000 1.232 39 F CB -0.323 38.240 39.000 -0.729 0.000 0.987 39 F HN 0.107 nan 8.300 nan 0.000 0.475 40 H N -0.789 118.087 119.070 -0.323 0.000 2.457 40 H HA -0.049 4.509 4.556 0.004 0.000 0.297 40 H C 2.156 177.297 175.328 -0.312 0.000 1.092 40 H CA 0.548 56.399 56.048 -0.328 0.000 1.309 40 H CB -0.118 29.583 29.762 -0.103 0.000 1.382 40 H HN 0.398 nan 8.280 nan 0.000 0.535 41 A N 0.469 123.203 122.820 -0.142 0.000 2.178 41 A HA 0.018 4.340 4.320 0.004 0.000 0.211 41 A C 1.326 178.813 177.584 -0.161 0.000 1.157 41 A CA 0.052 52.018 52.037 -0.118 0.000 0.780 41 A CB 0.097 19.059 19.000 -0.062 0.000 0.828 41 A HN 0.234 nan 8.150 nan 0.000 0.476 42 S N -0.283 115.248 115.700 -0.281 0.000 2.576 42 S HA 0.235 4.707 4.470 0.004 0.000 0.276 42 S C 0.664 175.150 174.600 -0.190 0.000 1.339 42 S CA -0.221 57.846 58.200 -0.223 0.000 1.039 42 S CB 0.541 63.553 63.200 -0.313 0.000 0.902 42 S HN 0.415 nan 8.310 nan 0.000 0.516 43 K N 2.089 122.428 120.400 -0.101 0.000 2.373 43 K HA 0.188 4.510 4.320 0.004 0.000 0.202 43 K C -0.071 176.495 176.600 -0.056 0.000 1.025 43 K CA 0.103 56.339 56.287 -0.084 0.000 1.115 43 K CB 0.433 32.900 32.500 -0.054 0.000 0.858 43 K HN 0.595 nan 8.250 nan 0.000 0.525 44 Q N 0.620 120.398 119.800 -0.036 0.000 3.048 44 Q HA 0.154 4.496 4.340 0.004 0.000 0.337 44 Q C 0.138 176.170 176.000 0.054 0.000 0.845 44 Q CA -0.111 55.700 55.803 0.013 0.000 0.942 44 Q CB 1.183 29.947 28.738 0.044 0.000 1.454 44 Q HN 0.170 nan 8.270 nan 0.000 0.392 45 Q N -0.183 119.596 119.800 -0.035 0.000 2.124 45 Q HA -0.145 4.197 4.340 0.004 0.000 0.202 45 Q C 1.909 178.074 176.000 0.276 0.000 0.977 45 Q CA 1.572 57.359 55.803 -0.028 0.000 0.850 45 Q CB 0.085 28.578 28.738 -0.409 0.000 0.901 45 Q HN 0.652 nan 8.270 nan 0.000 0.429 46 G N 1.074 109.984 108.800 0.183 0.000 2.418 46 G HA2 -0.253 3.709 3.960 0.004 0.000 0.217 46 G HA3 -0.253 3.709 3.960 0.004 0.000 0.217 46 G C 1.356 176.367 174.900 0.184 0.000 1.158 46 G CA 0.480 45.695 45.100 0.191 0.000 0.771 46 G HN 0.208 nan 8.290 nan 0.000 0.545 47 R N -0.751 119.841 120.500 0.153 0.000 2.075 47 R HA 0.037 4.379 4.340 0.004 0.000 0.232 47 R C 2.318 178.730 176.300 0.188 0.000 1.126 47 R CA 1.071 57.249 56.100 0.129 0.000 0.963 47 R CB -0.664 29.687 30.300 0.084 0.000 0.858 47 R HN 0.404 nan 8.270 nan 0.000 0.435 48 F N 1.596 121.611 119.950 0.108 0.000 2.065 48 F HA -0.271 4.258 4.527 0.004 0.000 0.298 48 F C 2.103 178.000 175.800 0.160 0.000 1.112 48 F CA 1.421 59.509 58.000 0.146 0.000 1.212 48 F CB -0.161 38.956 39.000 0.196 0.000 0.975 48 F HN -0.040 nan 8.300 nan 0.000 0.476 49 L N 0.503 122.038 121.223 0.521 0.000 2.109 49 L HA 0.034 4.376 4.340 0.004 0.000 0.207 49 L C 2.436 179.399 176.870 0.155 0.000 1.086 49 L CA 1.855 56.866 54.840 0.285 0.000 0.760 49 L CB -1.372 40.787 42.059 0.167 0.000 0.910 49 L HN 0.177 nan 8.230 nan 0.000 0.437 50 A N -0.564 122.348 122.820 0.153 0.000 1.908 50 A HA -0.246 4.076 4.320 0.004 0.000 0.218 50 A C 2.348 180.022 177.584 0.150 0.000 1.181 50 A CA 1.984 54.103 52.037 0.137 0.000 0.627 50 A CB -0.486 18.574 19.000 0.101 0.000 0.818 50 A HN 0.483 nan 8.150 nan 0.000 0.445 51 K N -0.982 119.464 120.400 0.077 0.000 2.057 51 K HA -0.098 4.224 4.320 0.004 0.000 0.207 51 K C 2.281 178.884 176.600 0.005 0.000 1.049 51 K CA 1.134 57.436 56.287 0.025 0.000 0.931 51 K CB -0.141 32.332 32.500 -0.044 0.000 0.714 51 K HN 0.226 nan 8.250 nan 0.000 0.440 52 R N 0.147 120.633 120.500 -0.024 0.000 2.092 52 R HA -0.080 4.262 4.340 0.004 0.000 0.231 52 R C 2.125 178.456 176.300 0.052 0.000 1.119 52 R CA 1.050 57.137 56.100 -0.022 0.000 0.970 52 R CB -0.750 29.534 30.300 -0.027 0.000 0.864 52 R HN 0.231 nan 8.270 nan 0.000 0.440 53 F N 1.545 121.471 119.950 -0.041 0.000 2.102 53 F HA -0.187 4.342 4.527 0.003 0.000 0.298 53 F C 2.286 178.123 175.800 0.062 0.000 1.105 53 F CA 1.594 59.591 58.000 -0.004 0.000 1.239 53 F CB -0.318 38.669 39.000 -0.022 0.000 0.991 53 F HN 0.048 nan 8.300 nan 0.000 0.474 54 A N 0.392 123.337 122.820 0.207 0.000 1.877 54 A HA -0.107 4.216 4.320 0.004 0.000 0.216 54 A C 2.404 179.960 177.584 -0.046 0.000 1.186 54 A CA 1.908 54.000 52.037 0.093 0.000 0.620 54 A CB -1.620 17.458 19.000 0.130 0.000 0.822 54 A HN 0.518 nan 8.150 nan 0.000 0.443 55 A N -0.191 122.599 122.820 -0.050 0.000 1.883 55 A HA -0.196 4.126 4.320 0.004 0.000 0.217 55 A C 2.139 179.591 177.584 -0.220 0.000 1.186 55 A CA 1.910 53.884 52.037 -0.105 0.000 0.624 55 A CB -0.439 18.512 19.000 -0.082 0.000 0.822 55 A HN 0.562 nan 8.150 nan 0.000 0.444 56 K N -0.513 119.742 120.400 -0.242 0.000 2.062 56 K HA -0.088 4.234 4.320 0.004 0.000 0.205 56 K C 1.975 178.197 176.600 -0.630 0.000 1.051 56 K CA 1.259 57.259 56.287 -0.478 0.000 0.941 56 K CB -0.171 32.258 32.500 -0.118 0.000 0.719 56 K HN 0.575 nan 8.250 nan 0.000 0.440 57 E N 0.845 120.790 120.200 -0.425 0.000 2.077 57 E HA -0.189 4.163 4.350 0.004 0.000 0.193 57 E C 2.124 178.540 176.600 -0.307 0.000 0.989 57 E CA 1.126 57.290 56.400 -0.393 0.000 0.800 57 E CB -0.116 29.387 29.700 -0.328 0.000 0.746 57 E HN 0.303 nan 8.360 nan 0.000 0.452 58 A N 1.646 124.322 122.820 -0.240 0.000 1.902 58 A HA -0.121 4.201 4.320 0.004 0.000 0.217 58 A C 2.425 179.882 177.584 -0.212 0.000 1.181 58 A CA 1.791 53.725 52.037 -0.171 0.000 0.623 58 A CB -0.589 18.344 19.000 -0.111 0.000 0.818 58 A HN 0.290 nan 8.150 nan 0.000 0.443 59 A N 0.290 122.908 122.820 -0.336 0.000 1.933 59 A HA -0.106 4.216 4.320 0.004 0.000 0.218 59 A C 2.520 179.923 177.584 -0.302 0.000 1.175 59 A CA 2.395 54.227 52.037 -0.342 0.000 0.628 59 A CB -0.957 17.719 19.000 -0.540 0.000 0.814 59 A HN 1.042 nan 8.150 nan 0.000 0.444 60 S N -0.126 115.283 115.700 -0.484 0.000 2.402 60 S HA -0.140 4.332 4.470 0.004 0.000 0.229 60 S C 1.806 176.347 174.600 -0.098 0.000 1.021 60 S CA 1.372 59.453 58.200 -0.199 0.000 0.974 60 S CB -0.328 62.706 63.200 -0.277 0.000 0.800 60 S HN 0.615 nan 8.310 nan 0.000 0.484 61 K N 1.548 121.871 120.400 -0.128 0.000 2.097 61 K HA 0.169 4.492 4.320 0.004 0.000 0.205 61 K C 2.542 179.116 176.600 -0.044 0.000 1.050 61 K CA 1.026 57.269 56.287 -0.073 0.000 0.938 61 K CB -0.509 31.948 32.500 -0.073 0.000 0.718 61 K HN 0.486 nan 8.250 nan 0.000 0.442 62 A N 1.458 124.250 122.820 -0.047 0.000 1.972 62 A HA -0.120 4.203 4.320 0.004 0.000 0.219 62 A C 2.035 179.620 177.584 0.003 0.000 1.169 62 A CA 1.213 53.239 52.037 -0.018 0.000 0.635 62 A CB -0.553 18.438 19.000 -0.015 0.000 0.810 62 A HN 0.176 nan 8.150 nan 0.000 0.446 63 L N -1.628 119.605 121.223 0.018 0.000 2.376 63 L HA 0.067 4.410 4.340 0.004 0.000 0.219 63 L C 1.839 178.716 176.870 0.012 0.000 1.133 63 L CA 0.727 55.586 54.840 0.032 0.000 0.816 63 L CB -0.228 41.877 42.059 0.076 0.000 0.933 63 L HN 0.626 nan 8.230 nan 0.000 0.449 64 G N -0.509 108.290 108.800 -0.001 0.000 2.157 64 G HA2 -0.314 3.648 3.960 0.004 0.000 0.248 64 G HA3 -0.314 3.648 3.960 0.004 0.000 0.248 64 G C 0.811 175.705 174.900 -0.010 0.000 0.979 64 G CA 0.668 45.764 45.100 -0.007 0.000 0.650 64 G HN 0.372 nan 8.290 nan 0.000 0.529 65 T N -2.425 112.123 114.554 -0.009 0.000 2.978 65 T HA 0.531 4.883 4.350 0.004 0.000 0.248 65 T C 2.159 176.842 174.700 -0.029 0.000 1.018 65 T CA 1.450 63.542 62.100 -0.015 0.000 1.026 65 T CB 0.784 69.647 68.868 -0.009 0.000 1.032 65 T HN 2.283 nan 8.240 nan 0.000 0.485 66 G N 2.249 111.024 108.800 -0.042 0.000 2.645 66 G HA2 -0.140 3.823 3.960 0.004 0.000 0.239 66 G HA3 -0.140 3.823 3.960 0.004 0.000 0.239 66 G C -0.387 174.453 174.900 -0.099 0.000 1.331 66 G CA -0.326 44.725 45.100 -0.081 0.000 0.890 66 G HN 0.490 nan 8.290 nan 0.000 0.572 67 I N 2.372 122.845 120.570 -0.161 0.000 2.227 67 I HA 0.571 4.743 4.170 0.004 0.000 0.297 67 I C 1.046 177.101 176.117 -0.103 0.000 1.173 67 I CA 1.025 62.201 61.300 -0.207 0.000 1.356 67 I CB -1.096 36.649 38.000 -0.425 0.000 1.485 67 I HN 1.368 nan 8.210 nan 0.000 0.604 68 A N 4.806 127.586 122.820 -0.067 0.000 2.483 68 A HA 0.536 4.858 4.320 0.004 0.000 0.294 68 A C -0.255 177.310 177.584 -0.033 0.000 1.077 68 A CA -0.444 51.570 52.037 -0.039 0.000 0.633 68 A CB 0.887 19.870 19.000 -0.028 0.000 1.318 68 A HN 0.336 nan 8.150 nan 0.000 0.455 69 Q N -1.180 118.605 119.800 -0.024 0.000 2.457 69 Q HA -0.246 4.096 4.340 0.004 0.000 0.283 69 Q C 1.124 177.107 176.000 -0.029 0.000 1.234 69 Q CA 2.369 58.159 55.803 -0.022 0.000 0.877 69 Q CB -2.165 26.560 28.738 -0.020 0.000 1.250 69 Q HN 2.793 nan 8.270 nan 0.000 0.481 70 G N -2.463 106.317 108.800 -0.032 0.000 2.217 70 G HA2 -0.328 3.634 3.960 0.004 0.000 0.246 70 G HA3 -0.328 3.634 3.960 0.004 0.000 0.246 70 G C 0.208 175.074 174.900 -0.058 0.000 0.990 70 G CA 0.042 45.118 45.100 -0.039 0.000 0.627 70 G HN 0.398 nan 8.290 nan 0.000 0.522 71 V N 2.676 122.553 119.914 -0.063 0.000 2.488 71 V HA 0.604 4.726 4.120 0.004 0.000 0.277 71 V C 0.965 177.006 176.094 -0.089 0.000 1.046 71 V CA 0.683 62.930 62.300 -0.088 0.000 0.986 71 V CB 1.042 32.837 31.823 -0.047 0.000 0.989 71 V HN 0.835 nan 8.190 nan 0.000 0.475 72 T N 1.144 115.635 114.554 -0.104 0.000 2.926 72 T HA 0.520 4.872 4.350 0.004 0.000 0.289 72 T C 0.670 175.368 174.700 -0.003 0.000 1.054 72 T CA -0.542 61.509 62.100 -0.081 0.000 1.015 72 T CB 1.126 69.961 68.868 -0.055 0.000 1.167 72 T HN 0.141 nan 8.240 nan 0.000 0.526 73 F N 0.180 120.182 119.950 0.087 0.000 2.202 73 F HA -0.021 4.507 4.527 0.003 0.000 0.301 73 F C 2.486 178.452 175.800 0.277 0.000 1.082 73 F CA 1.573 59.692 58.000 0.198 0.000 1.313 73 F CB -0.776 38.264 39.000 0.066 0.000 1.024 73 F HN 0.752 nan 8.300 nan 0.000 0.495 74 H N -1.329 117.861 119.070 0.199 0.000 2.559 74 H HA -0.086 4.472 4.556 0.003 0.000 0.273 74 H C 1.025 176.330 175.328 -0.038 0.000 1.000 74 H CA 0.273 56.369 56.048 0.080 0.000 1.195 74 H CB -0.025 29.764 29.762 0.044 0.000 1.368 74 H HN 0.168 nan 8.280 nan 0.000 0.592 75 D N 0.093 120.449 120.400 -0.073 0.000 2.347 75 D HA -0.023 4.619 4.640 0.004 0.000 0.215 75 D C -0.397 175.552 176.300 -0.585 0.000 0.976 75 D CA 0.700 54.445 54.000 -0.425 0.000 0.884 75 D CB 0.108 40.461 40.800 -0.745 0.000 0.915 75 D HN 0.190 nan 8.370 nan 0.000 0.526 76 F N -0.191 119.777 119.950 0.029 0.000 2.482 76 F HA 0.415 4.945 4.527 0.004 0.000 0.331 76 F C 0.382 176.192 175.800 0.017 0.000 1.115 76 F CA -0.780 57.224 58.000 0.007 0.000 0.955 76 F CB 1.992 40.990 39.000 -0.003 0.000 1.136 76 F HN -0.496 nan 8.300 nan 0.000 0.452 77 T N 4.490 119.133 114.554 0.148 0.000 2.840 77 T HA 0.593 4.946 4.350 0.004 0.000 0.287 77 T C -0.468 174.258 174.700 0.044 0.000 0.991 77 T CA -0.401 61.745 62.100 0.077 0.000 0.964 77 T CB 0.989 69.874 68.868 0.029 0.000 0.954 77 T HN 0.298 nan 8.240 nan 0.000 0.438 78 I N 3.561 124.144 120.570 0.020 0.000 2.336 78 I HA 0.458 4.630 4.170 0.004 0.000 0.292 78 I C 0.729 176.794 176.117 -0.087 0.000 0.991 78 I CA -0.101 61.161 61.300 -0.064 0.000 1.227 78 I CB 1.301 39.245 38.000 -0.094 0.000 1.366 78 I HN 0.709 nan 8.210 nan 0.000 0.466 79 S N 4.128 119.730 115.700 -0.164 0.000 2.874 79 S HA 0.717 5.189 4.470 0.004 0.000 0.318 79 S C -0.853 173.531 174.600 -0.360 0.000 1.109 79 S CA -0.849 57.289 58.200 -0.104 0.000 0.878 79 S CB 1.660 64.854 63.200 -0.010 0.000 1.307 79 S HN 0.578 nan 8.310 nan 0.000 0.592 80 H N -0.027 119.055 119.070 0.019 0.000 2.930 80 H HA 0.545 5.103 4.556 0.003 0.000 0.371 80 H C -1.186 174.152 175.328 0.017 0.000 1.169 80 H CA -0.568 55.489 56.048 0.015 0.000 1.157 80 H CB 1.209 30.981 29.762 0.017 0.000 1.789 80 H HN 0.813 nan 8.280 nan 0.000 0.547 81 D N 0.388 120.864 120.400 0.127 0.000 2.433 81 D HA 0.096 4.738 4.640 0.004 0.000 0.255 81 D C 0.759 177.108 176.300 0.081 0.000 1.226 81 D CA -0.644 53.405 54.000 0.081 0.000 1.015 81 D CB 0.897 41.728 40.800 0.052 0.000 1.091 81 D HN 0.451 nan 8.370 nan 0.000 0.527 82 K N -1.031 119.401 120.400 0.053 0.000 2.281 82 K HA 0.002 4.324 4.320 0.004 0.000 0.203 82 K C 1.617 178.239 176.600 0.036 0.000 1.046 82 K CA 0.822 57.134 56.287 0.041 0.000 0.938 82 K CB -0.178 32.340 32.500 0.030 0.000 0.737 82 K HN 0.392 nan 8.250 nan 0.000 0.458 83 L N -1.109 120.138 121.223 0.041 0.000 2.567 83 L HA 0.125 4.467 4.340 0.004 0.000 0.225 83 L C 1.136 178.030 176.870 0.040 0.000 1.119 83 L CA 0.411 55.271 54.840 0.034 0.000 0.871 83 L CB 0.344 42.422 42.059 0.032 0.000 1.036 83 L HN 0.413 nan 8.230 nan 0.000 0.459 84 G N 0.652 109.490 108.800 0.063 0.000 2.179 84 G HA2 -0.266 3.697 3.960 0.004 0.000 0.220 84 G HA3 -0.266 3.697 3.960 0.004 0.000 0.220 84 G C 0.295 175.296 174.900 0.168 0.000 0.990 84 G CA -0.181 44.963 45.100 0.074 0.000 0.646 84 G HN 0.293 nan 8.290 nan 0.000 0.517 85 K N 1.971 122.450 120.400 0.132 0.000 2.412 85 K HA 0.377 4.699 4.320 0.004 0.000 0.281 85 K C -1.998 174.666 176.600 0.107 0.000 1.027 85 K CA -1.221 55.132 56.287 0.110 0.000 0.989 85 K CB 0.904 33.442 32.500 0.063 0.000 0.935 85 K HN 0.148 nan 8.250 nan 0.000 0.475 86 P HA 0.155 nan 4.420 nan 0.000 0.279 86 P C -1.011 176.190 177.300 -0.165 0.000 1.239 86 P CA -0.158 62.805 63.100 -0.228 0.000 0.789 86 P CB 0.831 32.430 31.700 -0.169 0.000 0.933 87 L N 2.537 123.625 121.223 -0.226 0.000 2.381 87 L HA 0.551 4.894 4.340 0.004 0.000 0.268 87 L C -0.277 176.527 176.870 -0.110 0.000 0.997 87 L CA -1.186 53.581 54.840 -0.121 0.000 0.818 87 L CB 2.066 44.074 42.059 -0.084 0.000 1.310 87 L HN 0.224 nan 8.230 nan 0.000 0.416 88 L N 3.481 124.665 121.223 -0.066 0.000 2.333 88 L HA 0.668 5.010 4.340 0.004 0.000 0.280 88 L C -1.154 175.712 176.870 -0.007 0.000 1.004 88 L CA -0.103 54.723 54.840 -0.023 0.000 0.820 88 L CB 1.436 43.492 42.059 -0.003 0.000 1.247 88 L HN 0.354 nan 8.230 nan 0.000 0.416 89 I N 5.513 126.091 120.570 0.012 0.000 2.465 89 I HA 0.459 4.631 4.170 0.004 0.000 0.291 89 I C -0.532 175.585 176.117 -0.000 0.000 1.014 89 I CA -0.244 61.054 61.300 -0.003 0.000 1.093 89 I CB 1.867 39.858 38.000 -0.014 0.000 1.267 89 I HN 0.486 nan 8.210 nan 0.000 0.431 90 L N 5.298 126.502 121.223 -0.032 0.000 2.360 90 L HA 0.800 5.142 4.340 0.004 0.000 0.271 90 L C 0.213 177.012 176.870 -0.120 0.000 1.057 90 L CA -0.359 54.420 54.840 -0.103 0.000 0.803 90 L CB 1.556 43.554 42.059 -0.101 0.000 1.207 90 L HN 0.774 nan 8.230 nan 0.000 0.445 91 S N -0.109 115.482 115.700 -0.181 0.000 2.705 91 S HA 0.880 5.352 4.470 0.004 0.000 0.280 91 S C 0.042 174.542 174.600 -0.166 0.000 1.174 91 S CA -0.227 57.892 58.200 -0.135 0.000 0.823 91 S CB 1.408 64.551 63.200 -0.095 0.000 1.162 91 S HN 1.166 nan 8.310 nan 0.000 0.487 92 G N 1.354 110.087 108.800 -0.112 0.000 2.582 92 G HA2 -0.374 3.589 3.960 0.004 0.000 0.288 92 G HA3 -0.374 3.589 3.960 0.004 0.000 0.288 92 G C 0.674 175.504 174.900 -0.117 0.000 1.247 92 G CA 1.194 46.232 45.100 -0.103 0.000 0.972 92 G HN 1.171 nan 8.290 nan 0.000 0.557 93 Q N 0.229 119.958 119.800 -0.119 0.000 2.170 93 Q HA 0.222 4.564 4.340 0.004 0.000 0.203 93 Q C 2.955 178.877 176.000 -0.131 0.000 0.976 93 Q CA 3.094 58.834 55.803 -0.105 0.000 0.858 93 Q CB -0.809 27.878 28.738 -0.086 0.000 0.907 93 Q HN 1.375 nan 8.270 nan 0.000 0.433 94 A N 0.222 122.909 122.820 -0.221 0.000 1.908 94 A HA -0.091 4.232 4.320 0.004 0.000 0.218 94 A C 2.284 179.773 177.584 -0.157 0.000 1.181 94 A CA 1.933 53.821 52.037 -0.248 0.000 0.627 94 A CB -1.162 17.472 19.000 -0.609 0.000 0.818 94 A HN 0.523 nan 8.150 nan 0.000 0.445 95 A N -0.305 122.421 122.820 -0.158 0.000 1.930 95 A HA -0.134 4.188 4.320 0.004 0.000 0.217 95 A C 1.900 179.442 177.584 -0.069 0.000 1.175 95 A CA 1.539 53.516 52.037 -0.100 0.000 0.627 95 A CB -0.506 18.438 19.000 -0.094 0.000 0.815 95 A HN 0.639 nan 8.150 nan 0.000 0.443 96 E N -0.097 120.062 120.200 -0.069 0.000 2.085 96 E HA -0.168 4.184 4.350 0.004 0.000 0.194 96 E C 1.924 178.499 176.600 -0.041 0.000 0.994 96 E CA 1.268 57.638 56.400 -0.050 0.000 0.801 96 E CB -0.301 29.371 29.700 -0.047 0.000 0.743 96 E HN 0.617 nan 8.360 nan 0.000 0.453 97 L N 0.403 121.599 121.223 -0.045 0.000 2.093 97 L HA -0.117 4.226 4.340 0.004 0.000 0.208 97 L C 2.563 179.420 176.870 -0.022 0.000 1.085 97 L CA 0.773 55.594 54.840 -0.030 0.000 0.755 97 L CB -0.391 41.652 42.059 -0.028 0.000 0.904 97 L HN 0.143 nan 8.230 nan 0.000 0.435 98 A N -0.956 121.848 122.820 -0.026 0.000 1.933 98 A HA -0.222 4.100 4.320 0.004 0.000 0.218 98 A C 2.536 180.109 177.584 -0.019 0.000 1.175 98 A CA 1.967 53.994 52.037 -0.017 0.000 0.628 98 A CB -0.620 18.369 19.000 -0.019 0.000 0.814 98 A HN 0.344 nan 8.150 nan 0.000 0.444 99 S N -0.614 115.072 115.700 -0.025 0.000 2.368 99 S HA -0.233 4.239 4.470 0.004 0.000 0.225 99 S C 2.127 176.717 174.600 -0.016 0.000 1.030 99 S CA 1.748 59.935 58.200 -0.021 0.000 0.999 99 S CB -0.371 62.814 63.200 -0.024 0.000 0.844 99 S HN 0.694 nan 8.310 nan 0.000 0.459 100 Q N -0.302 119.488 119.800 -0.017 0.000 2.226 100 Q HA -0.015 4.327 4.340 0.004 0.000 0.204 100 Q C 1.528 177.522 176.000 -0.010 0.000 0.975 100 Q CA 0.963 56.758 55.803 -0.013 0.000 0.866 100 Q CB -0.143 28.587 28.738 -0.014 0.000 0.915 100 Q HN 0.399 nan 8.270 nan 0.000 0.440 101 L N 0.282 121.499 121.223 -0.009 0.000 2.558 101 L HA 0.006 4.348 4.340 0.004 0.000 0.225 101 L C 0.299 177.167 176.870 -0.004 0.000 1.128 101 L CA 1.018 55.855 54.840 -0.005 0.000 0.868 101 L CB -0.282 41.775 42.059 -0.003 0.000 1.006 101 L HN 0.191 nan 8.230 nan 0.000 0.454 102 Q N -1.247 118.549 119.800 -0.007 0.000 2.494 102 Q HA -0.170 4.172 4.340 0.004 0.000 0.272 102 Q C -0.123 175.874 176.000 -0.006 0.000 1.145 102 Q CA 0.011 55.810 55.803 -0.006 0.000 0.943 102 Q CB -2.077 26.659 28.738 -0.004 0.000 1.338 102 Q HN 0.194 nan 8.270 nan 0.000 0.492 103 V N 0.728 120.637 119.914 -0.008 0.000 2.585 103 V HA -0.039 4.083 4.120 0.004 0.000 0.296 103 V C 1.281 177.365 176.094 -0.017 0.000 1.035 103 V CA 1.409 63.703 62.300 -0.010 0.000 1.084 103 V CB 1.345 33.161 31.823 -0.011 0.000 0.953 103 V HN 0.353 nan 8.190 nan 0.000 0.483 104 E N 3.041 123.230 120.200 -0.018 0.000 2.508 104 E HA 0.214 4.566 4.350 0.004 0.000 0.217 104 E C 0.179 176.752 176.600 -0.044 0.000 0.896 104 E CA -0.008 56.378 56.400 -0.023 0.000 1.118 104 E CB 0.596 30.290 29.700 -0.010 0.000 1.133 104 E HN 0.760 nan 8.360 nan 0.000 0.526 105 N N 0.471 119.134 118.700 -0.062 0.000 2.260 105 N HA 0.390 5.132 4.740 0.004 0.000 0.293 105 N C -1.261 174.090 175.510 -0.266 0.000 1.058 105 N CA -0.382 52.574 53.050 -0.158 0.000 0.824 105 N CB 2.177 40.608 38.487 -0.093 0.000 1.551 105 N HN -0.042 nan 8.380 nan 0.000 0.475 106 I N 2.043 122.369 120.570 -0.406 0.000 2.465 106 I HA 0.322 4.494 4.170 0.004 0.000 0.291 106 I C -0.678 175.123 176.117 -0.527 0.000 1.014 106 I CA -0.656 60.447 61.300 -0.327 0.000 1.093 106 I CB 1.730 39.644 38.000 -0.143 0.000 1.267 106 I HN 0.285 nan 8.210 nan 0.000 0.431 107 H N 6.037 125.102 119.070 -0.008 0.000 2.600 107 H HA 0.620 5.178 4.556 0.004 0.000 0.357 107 H C -1.337 173.979 175.328 -0.020 0.000 1.106 107 H CA -0.816 55.224 56.048 -0.013 0.000 1.193 107 H CB 3.038 32.794 29.762 -0.010 0.000 1.594 107 H HN 0.317 nan 8.280 nan 0.000 0.526 108 L N 1.509 122.778 121.223 0.077 0.000 2.431 108 L HA 0.548 4.890 4.340 0.004 0.000 0.266 108 L C -0.877 176.005 176.870 0.021 0.000 0.978 108 L CA -0.234 54.619 54.840 0.021 0.000 0.822 108 L CB 2.297 44.340 42.059 -0.025 0.000 1.310 108 L HN 0.537 nan 8.230 nan 0.000 0.409 109 S N 4.553 120.261 115.700 0.012 0.000 2.549 109 S HA 0.869 5.341 4.470 0.004 0.000 0.280 109 S C -1.128 173.476 174.600 0.008 0.000 1.109 109 S CA -0.543 57.666 58.200 0.014 0.000 0.905 109 S CB 1.034 64.245 63.200 0.017 0.000 1.081 109 S HN 0.582 nan 8.310 nan 0.000 0.477 110 I N 2.191 122.770 120.570 0.016 0.000 2.647 110 I HA 0.596 4.769 4.170 0.004 0.000 0.295 110 I C -0.538 175.596 176.117 0.027 0.000 1.078 110 I CA -0.562 60.748 61.300 0.018 0.000 1.048 110 I CB 2.357 40.365 38.000 0.014 0.000 1.239 110 I HN 0.569 nan 8.210 nan 0.000 0.421 111 S N 3.474 119.195 115.700 0.034 0.000 2.541 111 S HA 0.625 5.097 4.470 0.004 0.000 0.271 111 S C -2.142 172.490 174.600 0.053 0.000 1.133 111 S CA -0.642 57.581 58.200 0.039 0.000 0.876 111 S CB 1.602 64.824 63.200 0.038 0.000 1.105 111 S HN 0.751 nan 8.310 nan 0.000 0.470 112 D N 1.904 122.335 120.400 0.051 0.000 2.645 112 D HA 0.588 5.230 4.640 0.004 0.000 0.228 112 D C -0.375 175.961 176.300 0.060 0.000 1.148 112 D CA -0.514 53.526 54.000 0.067 0.000 0.860 112 D CB 1.353 42.186 40.800 0.055 0.000 1.548 112 D HN 0.414 nan 8.370 nan 0.000 0.460 113 E N -0.089 120.159 120.200 0.080 0.000 2.538 113 E HA 0.282 4.634 4.350 0.004 0.000 0.232 113 E C 0.832 177.435 176.600 0.005 0.000 0.830 113 E CA -0.746 55.690 56.400 0.060 0.000 0.916 113 E CB 1.691 31.454 29.700 0.106 0.000 1.567 113 E HN 0.301 nan 8.360 nan 0.000 0.389 114 R N 0.173 120.650 120.500 -0.038 0.000 2.096 114 R HA -0.177 4.166 4.340 0.004 0.000 0.240 114 R C 1.628 177.677 176.300 -0.419 0.000 1.139 114 R CA 2.228 58.182 56.100 -0.242 0.000 0.952 114 R CB -0.500 29.617 30.300 -0.304 0.000 0.854 114 R HN 0.447 nan 8.270 nan 0.000 0.436 115 H N -3.701 115.306 119.070 -0.105 0.000 2.855 115 H HA 0.284 4.841 4.556 0.002 0.000 0.259 115 H C -0.585 174.373 175.328 -0.618 0.000 0.972 115 H CA 0.078 55.901 56.048 -0.376 0.000 1.213 115 H CB 0.578 30.036 29.762 -0.507 0.000 1.451 115 H HN 0.041 nan 8.280 nan 0.000 0.484 116 Y N -0.056 120.317 120.300 0.120 0.000 2.462 116 Y HA 0.673 5.224 4.550 0.002 0.000 0.346 116 Y C -0.091 175.847 175.900 0.064 0.000 0.976 116 Y CA -1.252 56.901 58.100 0.089 0.000 1.044 116 Y CB 1.697 40.207 38.460 0.083 0.000 1.230 116 Y HN 0.056 nan 8.280 nan 0.000 0.455 120 T N 0.719 115.266 114.554 -0.011 0.000 2.893 120 T HA 0.665 5.017 4.350 0.004 0.000 0.293 120 T C -1.110 173.583 174.700 -0.011 0.000 1.027 120 T CA -0.439 61.653 62.100 -0.013 0.000 0.988 120 T CB 1.668 70.533 68.868 -0.005 0.000 1.043 120 T HN 1.040 nan 8.240 nan 0.000 0.461 121 V N 3.867 123.772 119.914 -0.016 0.000 2.588 121 V HA 0.602 4.724 4.120 0.004 0.000 0.304 121 V C -0.737 175.369 176.094 0.019 0.000 1.042 121 V CA -0.774 61.524 62.300 -0.004 0.000 0.877 121 V CB 1.842 33.640 31.823 -0.042 0.000 0.996 121 V HN 0.771 nan 8.190 nan 0.000 0.425 122 I N 5.261 125.870 120.570 0.065 0.000 2.465 122 I HA 0.514 4.686 4.170 0.004 0.000 0.291 122 I C -0.891 175.288 176.117 0.104 0.000 1.014 122 I CA -0.576 60.774 61.300 0.084 0.000 1.093 122 I CB 2.006 40.067 38.000 0.102 0.000 1.267 122 I HN 0.314 nan 8.210 nan 0.000 0.431 123 L N 5.625 126.886 121.223 0.064 0.000 2.322 123 L HA 0.580 4.922 4.340 0.004 0.000 0.281 123 L C -0.352 176.551 176.870 0.056 0.000 1.014 123 L CA -0.442 54.423 54.840 0.042 0.000 0.815 123 L CB 1.809 43.881 42.059 0.021 0.000 1.247 123 L HN 0.601 nan 8.230 nan 0.000 0.421 124 E N 2.626 122.859 120.200 0.054 0.000 2.266 124 E HA 0.441 4.793 4.350 0.004 0.000 0.268 124 E C -0.861 175.757 176.600 0.030 0.000 0.879 124 E CA -0.782 55.655 56.400 0.061 0.000 0.762 124 E CB 2.320 32.093 29.700 0.123 0.000 1.199 124 E HN 0.476 nan 8.360 nan 0.000 0.422 125 R N 0.000 120.515 120.500 0.025 0.000 2.786 125 R HA 0.000 4.342 4.340 0.004 0.000 0.208 125 R CA 0.000 56.108 56.100 0.014 0.000 0.921 125 R CB 0.000 30.306 30.300 0.010 0.000 0.687 125 R HN 0.000 nan 8.270 nan 0.000 0.535