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 1h8h_1_G DATA FIRST_RESID 1 DATA SEQUENCE ATLKDITRRL KSIKNIQKIT KSMKMVAAAK YARAERELKP ARVYXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXLCGA IHSSVAKQMK XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXLA NIIYYSLKES TTSEQSARMT AMDNASKNAS EMIDKLTLTF DATA SEQUENCE NRTRQAVITK ELIEIISGAA AL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.578 177.584 -0.010 0.000 1.274 1 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 1 A CB 0.000 18.990 19.000 -0.017 0.000 0.831 2 T N 2.317 116.867 114.554 -0.005 0.000 3.709 2 T HA 0.295 4.645 4.350 0.000 0.000 0.378 2 T C 0.973 175.680 174.700 0.013 0.000 1.352 2 T CA -0.527 61.568 62.100 -0.007 0.000 1.144 2 T CB 0.631 69.501 68.868 0.004 0.000 1.289 2 T HN 0.678 nan 8.240 nan 0.000 0.476 3 L N 2.116 123.327 121.223 -0.020 0.000 2.043 3 L HA -0.190 4.150 4.340 0.000 0.000 0.212 3 L C 2.649 179.607 176.870 0.147 0.000 1.075 3 L CA 1.374 56.234 54.840 0.034 0.000 0.752 3 L CB -0.395 41.633 42.059 -0.051 0.000 0.891 3 L HN 0.555 nan 8.230 nan 0.000 0.432 4 K N 0.273 120.721 120.400 0.080 0.000 2.009 4 K HA -0.173 4.147 4.320 0.000 0.000 0.210 4 K C 1.638 178.282 176.600 0.073 0.000 1.049 4 K CA 1.674 58.005 56.287 0.074 0.000 0.929 4 K CB -0.663 31.863 32.500 0.042 0.000 0.714 4 K HN 0.329 nan 8.250 nan 0.000 0.440 5 D N 0.971 121.407 120.400 0.060 0.000 2.157 5 D HA -0.143 4.497 4.640 0.000 0.000 0.197 5 D C 2.119 178.463 176.300 0.073 0.000 0.995 5 D CA 1.181 55.212 54.000 0.052 0.000 0.860 5 D CB -0.644 40.179 40.800 0.039 0.000 1.016 5 D HN 0.097 nan 8.370 nan 0.000 0.452 6 I N 0.870 121.503 120.570 0.105 0.000 2.147 6 I HA -0.382 3.788 4.170 0.000 0.000 0.245 6 I C 2.313 178.498 176.117 0.114 0.000 1.059 6 I CA 1.784 63.169 61.300 0.141 0.000 1.320 6 I CB -0.745 37.408 38.000 0.254 0.000 1.021 6 I HN 0.079 nan 8.210 nan 0.000 0.415 7 T N 0.055 114.695 114.554 0.143 0.000 2.684 7 T HA -0.252 4.098 4.350 0.000 0.000 0.267 7 T C 1.933 176.633 174.700 0.000 0.000 1.036 7 T CA 1.617 63.730 62.100 0.022 0.000 1.148 7 T CB -0.361 68.535 68.868 0.047 0.000 0.863 7 T HN 0.341 nan 8.240 nan 0.000 0.436 8 R N 1.031 121.545 120.500 0.025 0.000 2.096 8 R HA -0.126 4.214 4.340 0.000 0.000 0.229 8 R C 2.673 178.975 176.300 0.003 0.000 1.134 8 R CA 1.684 57.791 56.100 0.011 0.000 0.917 8 R CB -0.185 30.125 30.300 0.017 0.000 0.832 8 R HN 0.319 nan 8.270 nan 0.000 0.430 9 R N 0.332 120.839 120.500 0.013 0.000 2.134 9 R HA -0.208 4.132 4.340 0.000 0.000 0.248 9 R C 2.466 178.762 176.300 -0.006 0.000 1.143 9 R CA 2.100 58.204 56.100 0.007 0.000 0.957 9 R CB -0.699 29.611 30.300 0.016 0.000 0.867 9 R HN 0.322 nan 8.270 nan 0.000 0.441 10 L N 0.697 121.910 121.223 -0.015 0.000 2.042 10 L HA -0.233 4.107 4.340 0.000 0.000 0.210 10 L C 2.398 179.243 176.870 -0.042 0.000 1.076 10 L CA 1.594 56.410 54.840 -0.040 0.000 0.749 10 L CB -0.354 41.653 42.059 -0.086 0.000 0.893 10 L HN 0.199 nan 8.230 nan 0.000 0.432 11 K N -0.197 120.180 120.400 -0.039 0.000 2.026 11 K HA -0.173 4.147 4.320 0.000 0.000 0.208 11 K C 2.364 178.950 176.600 -0.023 0.000 1.048 11 K CA 1.759 58.026 56.287 -0.034 0.000 0.929 11 K CB -0.240 32.243 32.500 -0.029 0.000 0.713 11 K HN 0.401 nan 8.250 nan 0.000 0.439 12 S N 1.615 117.305 115.700 -0.016 0.000 2.363 12 S HA -0.201 4.269 4.470 0.000 0.000 0.218 12 S C 2.025 176.617 174.600 -0.014 0.000 1.035 12 S CA 1.455 59.648 58.200 -0.012 0.000 1.043 12 S CB -0.929 62.267 63.200 -0.007 0.000 0.986 12 S HN 0.249 nan 8.310 nan 0.000 0.423 13 I N 1.979 122.541 120.570 -0.014 0.000 2.502 13 I HA -0.210 3.960 4.170 0.000 0.000 0.258 13 I C 2.615 178.721 176.117 -0.018 0.000 1.172 13 I CA 1.476 62.767 61.300 -0.014 0.000 1.430 13 I CB -0.388 37.605 38.000 -0.011 0.000 1.086 13 I HN 0.346 nan 8.210 nan 0.000 0.440 14 K N 0.399 120.785 120.400 -0.023 0.000 2.116 14 K HA -0.069 4.251 4.320 0.000 0.000 0.203 14 K C 1.966 178.553 176.600 -0.021 0.000 1.052 14 K CA 0.864 57.136 56.287 -0.025 0.000 0.952 14 K CB -0.101 32.379 32.500 -0.034 0.000 0.729 14 K HN 0.244 nan 8.250 nan 0.000 0.446 15 N N 1.269 119.958 118.700 -0.019 0.000 2.058 15 N HA -0.132 4.608 4.740 0.000 0.000 0.191 15 N C 1.791 177.293 175.510 -0.014 0.000 1.037 15 N CA 1.248 54.288 53.050 -0.016 0.000 0.848 15 N CB -0.167 38.312 38.487 -0.014 0.000 1.021 15 N HN 0.144 nan 8.380 nan 0.000 0.422 16 I N 1.261 121.823 120.570 -0.013 0.000 2.315 16 I HA -0.273 3.897 4.170 0.000 0.000 0.251 16 I C 2.599 178.708 176.117 -0.013 0.000 1.125 16 I CA 1.059 62.351 61.300 -0.012 0.000 1.392 16 I CB -0.292 37.701 38.000 -0.012 0.000 1.065 16 I HN 0.237 nan 8.210 nan 0.000 0.424 17 Q N 1.606 121.397 119.800 -0.014 0.000 2.046 17 Q HA -0.199 4.141 4.340 0.000 0.000 0.200 17 Q C 2.139 178.131 176.000 -0.013 0.000 0.975 17 Q CA 1.669 57.463 55.803 -0.014 0.000 0.836 17 Q CB 0.047 28.776 28.738 -0.015 0.000 0.896 17 Q HN 0.480 nan 8.270 nan 0.000 0.428 18 K N -0.014 120.378 120.400 -0.013 0.000 2.025 18 K HA -0.088 4.232 4.320 0.000 0.000 0.207 18 K C 2.320 178.914 176.600 -0.011 0.000 1.049 18 K CA 1.290 57.570 56.287 -0.012 0.000 0.933 18 K CB -0.176 32.316 32.500 -0.012 0.000 0.714 18 K HN 0.174 nan 8.250 nan 0.000 0.438 19 I N 0.744 121.307 120.570 -0.011 0.000 2.069 19 I HA -0.352 3.818 4.170 0.000 0.000 0.237 19 I C 2.290 178.400 176.117 -0.010 0.000 1.053 19 I CA 1.593 62.888 61.300 -0.010 0.000 1.311 19 I CB -0.800 37.194 38.000 -0.009 0.000 1.030 19 I HN 0.174 nan 8.210 nan 0.000 0.398 20 T N 0.480 115.027 114.554 -0.012 0.000 2.685 20 T HA -0.301 4.049 4.350 0.000 0.000 0.268 20 T C 1.903 176.594 174.700 -0.014 0.000 1.034 20 T CA 1.960 64.051 62.100 -0.014 0.000 1.149 20 T CB -0.319 68.540 68.868 -0.016 0.000 0.860 20 T HN 0.329 nan 8.240 nan 0.000 0.449 21 K N 0.446 120.839 120.400 -0.012 0.000 2.063 21 K HA -0.087 4.233 4.320 0.000 0.000 0.208 21 K C 2.642 179.237 176.600 -0.008 0.000 1.048 21 K CA 1.553 57.834 56.287 -0.010 0.000 0.928 21 K CB -0.272 32.222 32.500 -0.010 0.000 0.713 21 K HN 0.188 nan 8.250 nan 0.000 0.442 22 S N -0.003 115.692 115.700 -0.007 0.000 2.414 22 S HA -0.002 4.468 4.470 0.000 0.000 0.227 22 S C 1.846 176.443 174.600 -0.004 0.000 1.022 22 S CA 0.792 58.989 58.200 -0.005 0.000 0.958 22 S CB -0.080 63.117 63.200 -0.005 0.000 0.797 22 S HN 0.297 nan 8.310 nan 0.000 0.493 23 M N 1.050 120.646 119.600 -0.007 0.000 2.117 23 M HA -0.116 4.364 4.480 0.000 0.000 0.262 23 M C 2.288 178.583 176.300 -0.009 0.000 1.065 23 M CA 1.469 56.764 55.300 -0.008 0.000 1.114 23 M CB -0.378 32.215 32.600 -0.012 0.000 1.361 23 M HN 0.232 nan 8.290 nan 0.000 0.408 24 K N 0.695 121.089 120.400 -0.011 0.000 2.103 24 K HA -0.173 4.147 4.320 0.000 0.000 0.207 24 K C 1.852 178.452 176.600 -0.000 0.000 1.048 24 K CA 1.486 57.766 56.287 -0.012 0.000 0.930 24 K CB -0.027 32.465 32.500 -0.014 0.000 0.716 24 K HN 0.327 nan 8.250 nan 0.000 0.444 25 M N 0.084 119.685 119.600 0.003 0.000 2.156 25 M HA -0.142 4.338 4.480 0.000 0.000 0.264 25 M C 2.172 178.481 176.300 0.015 0.000 1.067 25 M CA 1.037 56.343 55.300 0.010 0.000 1.131 25 M CB 0.003 32.606 32.600 0.006 0.000 1.368 25 M HN -0.007 nan 8.290 nan 0.000 0.416 26 V N 0.470 120.390 119.914 0.011 0.000 2.261 26 V HA -0.270 3.850 4.120 0.000 0.000 0.246 26 V C 2.611 178.719 176.094 0.023 0.000 1.047 26 V CA 2.145 64.454 62.300 0.013 0.000 1.015 26 V CB -1.052 30.776 31.823 0.008 0.000 0.642 26 V HN 0.522 nan 8.190 nan 0.000 0.446 27 A N -0.218 122.614 122.820 0.019 0.000 1.940 27 A HA -0.164 4.156 4.320 0.000 0.000 0.219 27 A C 2.402 180.027 177.584 0.069 0.000 1.176 27 A CA 2.220 54.274 52.037 0.028 0.000 0.631 27 A CB -0.796 18.203 19.000 -0.002 0.000 0.814 27 A HN 0.603 nan 8.150 nan 0.000 0.446 28 A N -0.230 122.628 122.820 0.063 0.000 1.902 28 A HA 0.161 4.481 4.320 0.000 0.000 0.217 28 A C 2.505 180.161 177.584 0.120 0.000 1.181 28 A CA 2.116 54.221 52.037 0.115 0.000 0.623 28 A CB -0.978 18.065 19.000 0.073 0.000 0.818 28 A HN 1.033 nan 8.150 nan 0.000 0.443 29 A N -0.218 122.639 122.820 0.063 0.000 1.873 29 A HA -0.137 4.183 4.320 0.000 0.000 0.215 29 A C 2.124 179.725 177.584 0.028 0.000 1.186 29 A CA 1.731 53.787 52.037 0.033 0.000 0.616 29 A CB -0.465 18.546 19.000 0.018 0.000 0.823 29 A HN 0.507 nan 8.150 nan 0.000 0.442 30 K N -1.504 118.923 120.400 0.045 0.000 2.020 30 K HA -0.223 4.097 4.320 0.000 0.000 0.212 30 K C 2.015 178.650 176.600 0.059 0.000 1.050 30 K CA 1.938 58.249 56.287 0.040 0.000 0.929 30 K CB -0.521 32.006 32.500 0.045 0.000 0.714 30 K HN 0.616 nan 8.250 nan 0.000 0.443 31 Y N 1.556 121.843 120.300 -0.023 0.000 2.165 31 Y HA -0.280 4.270 4.550 0.000 0.000 0.286 31 Y C 2.137 178.022 175.900 -0.025 0.000 1.155 31 Y CA 1.304 59.388 58.100 -0.026 0.000 1.164 31 Y CB -0.635 37.811 38.460 -0.024 0.000 0.978 31 Y HN 0.077 nan 8.280 nan 0.000 0.513 32 A N 0.914 123.576 122.820 -0.263 0.000 1.883 32 A HA -0.229 4.091 4.320 0.000 0.000 0.217 32 A C 2.353 179.787 177.584 -0.251 0.000 1.186 32 A CA 2.070 53.906 52.037 -0.336 0.000 0.624 32 A CB -0.672 18.249 19.000 -0.132 0.000 0.822 32 A HN 0.586 nan 8.150 nan 0.000 0.444 33 R N -0.572 119.842 120.500 -0.143 0.000 2.070 33 R HA -0.047 4.293 4.340 0.000 0.000 0.233 33 R C 2.585 178.811 176.300 -0.123 0.000 1.137 33 R CA 1.214 57.252 56.100 -0.104 0.000 0.945 33 R CB -0.650 29.614 30.300 -0.059 0.000 0.845 33 R HN 0.492 nan 8.270 nan 0.000 0.430 34 A N 1.622 124.371 122.820 -0.119 0.000 1.884 34 A HA -0.315 4.005 4.320 0.000 0.000 0.219 34 A C 2.119 179.614 177.584 -0.149 0.000 1.197 34 A CA 2.001 53.975 52.037 -0.106 0.000 0.637 34 A CB -0.753 18.219 19.000 -0.046 0.000 0.827 34 A HN 0.508 nan 8.150 nan 0.000 0.450 35 E N -0.427 119.608 120.200 -0.274 0.000 2.097 35 E HA -0.277 4.073 4.350 0.000 0.000 0.196 35 E C 2.257 178.759 176.600 -0.165 0.000 1.000 35 E CA 1.529 57.764 56.400 -0.275 0.000 0.804 35 E CB -0.117 29.263 29.700 -0.533 0.000 0.740 35 E HN 0.667 nan 8.360 nan 0.000 0.454 36 R N 0.250 120.655 120.500 -0.157 0.000 2.073 36 R HA -0.114 4.226 4.340 0.000 0.000 0.234 36 R C 2.185 178.441 176.300 -0.073 0.000 1.134 36 R CA 1.653 57.693 56.100 -0.100 0.000 0.952 36 R CB -0.211 30.036 30.300 -0.089 0.000 0.850 36 R HN 0.250 nan 8.270 nan 0.000 0.433 37 E N 0.758 120.912 120.200 -0.077 0.000 2.511 37 E HA -0.103 4.247 4.350 0.000 0.000 0.196 37 E C 1.549 178.113 176.600 -0.061 0.000 1.066 37 E CA -0.043 56.321 56.400 -0.061 0.000 0.871 37 E CB 0.068 29.733 29.700 -0.059 0.000 0.863 37 E HN 0.128 nan 8.360 nan 0.000 0.520 38 L N 1.585 122.767 121.223 -0.068 0.000 1.943 38 L HA -0.264 4.076 4.340 0.000 0.000 0.215 38 L C 1.905 178.762 176.870 -0.022 0.000 1.074 38 L CA 1.952 56.756 54.840 -0.060 0.000 0.759 38 L CB -0.217 41.812 42.059 -0.050 0.000 0.888 38 L HN -0.129 nan 8.230 nan 0.000 0.433 39 K N -0.113 120.284 120.400 -0.005 0.000 2.009 39 K HA -0.110 4.210 4.320 0.000 0.000 0.210 39 K C 0.224 176.847 176.600 0.039 0.000 1.049 39 K CA 1.911 58.214 56.287 0.026 0.000 0.929 39 K CB -2.242 30.270 32.500 0.019 0.000 0.714 39 K HN 0.378 nan 8.250 nan 0.000 0.440 40 P HA -0.177 nan 4.420 nan 0.000 0.215 40 P C 1.216 178.504 177.300 -0.021 0.000 1.163 40 P CA 2.029 65.120 63.100 -0.016 0.000 0.894 40 P CB -0.170 31.499 31.700 -0.051 0.000 0.791 41 A N -0.486 122.346 122.820 0.020 0.000 2.125 41 A HA -0.147 4.173 4.320 0.000 0.000 0.219 41 A C 2.093 179.847 177.584 0.283 0.000 1.156 41 A CA 1.059 53.188 52.037 0.154 0.000 0.671 41 A CB -0.972 18.050 19.000 0.038 0.000 0.794 41 A HN 0.129 nan 8.150 nan 0.000 0.459 42 R N -0.727 119.911 120.500 0.230 0.000 2.313 42 R HA 0.087 4.427 4.340 0.000 0.000 0.199 42 R C 0.926 177.389 176.300 0.270 0.000 0.958 42 R CA 0.640 56.962 56.100 0.370 0.000 1.047 42 R CB 0.052 30.518 30.300 0.277 0.000 0.955 42 R HN 0.423 nan 8.270 nan 0.000 0.481 43 V N -0.322 119.744 119.914 0.253 0.000 3.471 43 V HA 0.036 4.156 4.120 0.000 0.000 0.258 43 V C 0.428 176.764 176.094 0.402 0.000 1.192 43 V CA 0.680 63.140 62.300 0.267 0.000 1.116 43 V CB -0.287 31.688 31.823 0.253 0.000 0.792 43 V HN 0.050 nan 8.190 nan 0.000 0.459 78 C N 2.305 121.431 119.300 -0.290 0.000 2.624 78 C HA 0.814 5.274 4.460 0.000 0.000 0.263 78 C C 1.565 176.416 174.990 -0.232 0.000 1.587 78 C CA 0.139 58.998 59.018 -0.265 0.000 1.718 78 C CB -0.827 26.708 27.740 -0.342 0.000 3.050 78 C HN 1.540 nan 8.230 nan 0.000 0.517 79 G N 1.841 110.540 108.800 -0.169 0.000 2.547 79 G HA2 -0.043 3.917 3.960 0.000 0.000 0.271 79 G HA3 -0.043 3.917 3.960 0.000 0.000 0.271 79 G C 0.775 175.600 174.900 -0.124 0.000 1.209 79 G CA 0.304 45.331 45.100 -0.123 0.000 0.959 79 G HN 1.128 nan 8.290 nan 0.000 0.563 80 A N -0.529 122.239 122.820 -0.087 0.000 2.337 80 A HA 0.543 4.863 4.320 0.000 0.000 0.227 80 A C 2.219 179.776 177.584 -0.046 0.000 1.259 80 A CA 1.138 53.140 52.037 -0.058 0.000 0.870 80 A CB -0.287 18.691 19.000 -0.036 0.000 0.927 80 A HN 0.653 nan 8.150 nan 0.000 0.497 81 I N 0.589 121.112 120.570 -0.078 0.000 2.043 81 I HA -0.320 3.850 4.170 0.000 0.000 0.231 81 I C 2.270 178.440 176.117 0.089 0.000 1.024 81 I CA 2.174 63.465 61.300 -0.015 0.000 1.309 81 I CB -1.739 36.245 38.000 -0.027 0.000 1.030 81 I HN 0.571 nan 8.210 nan 0.000 0.389 82 H N 0.279 119.338 119.070 -0.017 0.000 2.321 82 H HA -0.162 4.394 4.556 0.000 0.000 0.295 82 H C 2.437 177.758 175.328 -0.011 0.000 1.102 82 H CA 1.405 57.445 56.048 -0.013 0.000 1.266 82 H CB -0.201 29.553 29.762 -0.012 0.000 1.363 82 H HN 0.344 nan 8.280 nan 0.000 0.492 83 S N 0.800 116.561 115.700 0.102 0.000 2.369 83 S HA -0.251 4.219 4.470 0.000 0.000 0.225 83 S C 2.427 177.049 174.600 0.037 0.000 1.043 83 S CA 1.586 59.815 58.200 0.048 0.000 1.074 83 S CB -0.438 62.770 63.200 0.013 0.000 0.962 83 S HN 0.405 nan 8.310 nan 0.000 0.433 84 S N 1.776 117.493 115.700 0.029 0.000 2.365 84 S HA -0.178 4.292 4.470 0.000 0.000 0.221 84 S C 2.340 176.954 174.600 0.024 0.000 1.037 84 S CA 1.693 59.905 58.200 0.020 0.000 1.060 84 S CB -1.203 62.006 63.200 0.014 0.000 0.974 84 S HN 0.608 nan 8.310 nan 0.000 0.427 85 V N 1.171 121.105 119.914 0.032 0.000 2.332 85 V HA -0.118 4.002 4.120 0.000 0.000 0.248 85 V C 2.368 178.473 176.094 0.019 0.000 1.055 85 V CA 1.695 64.010 62.300 0.024 0.000 1.038 85 V CB -1.577 30.259 31.823 0.023 0.000 0.651 85 V HN 0.454 nan 8.190 nan 0.000 0.450 86 A N 0.811 123.646 122.820 0.024 0.000 1.855 86 A HA -0.166 4.154 4.320 0.000 0.000 0.215 86 A C 2.303 179.896 177.584 0.014 0.000 1.191 86 A CA 2.135 54.182 52.037 0.017 0.000 0.613 86 A CB -0.680 18.333 19.000 0.021 0.000 0.829 86 A HN 0.620 nan 8.150 nan 0.000 0.442 87 K N -0.708 119.702 120.400 0.016 0.000 2.113 87 K HA -0.236 4.084 4.320 0.000 0.000 0.208 87 K C 2.252 178.858 176.600 0.010 0.000 1.047 87 K CA 1.749 58.043 56.287 0.012 0.000 0.928 87 K CB -0.144 32.362 32.500 0.011 0.000 0.716 87 K HN 0.671 nan 8.250 nan 0.000 0.446 88 Q N 0.382 120.189 119.800 0.011 0.000 2.378 88 Q HA 0.039 4.379 4.340 0.000 0.000 0.205 88 Q C 1.118 177.123 176.000 0.009 0.000 0.954 88 Q CA 0.280 56.089 55.803 0.010 0.000 0.901 88 Q CB 0.269 29.014 28.738 0.011 0.000 0.981 88 Q HN 0.224 nan 8.270 nan 0.000 0.483 89 M N 1.429 121.034 119.600 0.009 0.000 3.376 89 M HA 0.165 4.645 4.480 0.000 0.000 0.218 89 M C -0.965 175.339 176.300 0.006 0.000 1.295 89 M CA 0.251 55.555 55.300 0.007 0.000 1.386 89 M CB -0.129 32.474 32.600 0.006 0.000 1.205 89 M HN -0.093 nan 8.290 nan 0.000 0.496 210 A N 0.963 123.816 122.820 0.056 0.000 2.127 210 A HA -0.411 3.909 4.320 0.000 0.000 0.225 210 A C 1.807 179.465 177.584 0.124 0.000 1.543 210 A CA 3.139 55.223 52.037 0.079 0.000 0.873 210 A CB -1.794 17.235 19.000 0.049 0.000 0.808 210 A HN 0.809 nan 8.150 nan 0.000 0.510 211 N N -0.296 118.467 118.700 0.105 0.000 2.184 211 N HA -0.269 4.471 4.740 0.000 0.000 0.188 211 N C 1.666 177.300 175.510 0.206 0.000 0.923 211 N CA 2.851 55.989 53.050 0.147 0.000 0.897 211 N CB -0.409 38.122 38.487 0.073 0.000 1.060 211 N HN 0.435 nan 8.380 nan 0.000 0.763 212 I N 1.555 122.207 120.570 0.138 0.000 2.151 212 I HA -0.267 3.903 4.170 0.000 0.000 0.243 212 I C 2.481 178.700 176.117 0.170 0.000 1.080 212 I CA 0.963 62.350 61.300 0.145 0.000 1.339 212 I CB -1.281 36.772 38.000 0.088 0.000 1.039 212 I HN 0.290 nan 8.210 nan 0.000 0.409 213 I N -0.117 120.538 120.570 0.143 0.000 2.163 213 I HA -0.339 3.831 4.170 0.000 0.000 0.243 213 I C 2.641 178.849 176.117 0.151 0.000 1.085 213 I CA 1.679 63.052 61.300 0.123 0.000 1.347 213 I CB -1.627 36.437 38.000 0.105 0.000 1.044 213 I HN 0.237 nan 8.210 nan 0.000 0.408 214 Y N 0.763 121.119 120.300 0.093 0.000 2.163 214 Y HA -0.330 4.220 4.550 0.000 0.000 0.288 214 Y C 2.896 178.863 175.900 0.113 0.000 1.136 214 Y CA 1.737 59.893 58.100 0.092 0.000 1.147 214 Y CB -0.742 37.784 38.460 0.109 0.000 0.987 214 Y HN 0.109 nan 8.280 nan 0.000 0.509 215 Y N 1.062 121.417 120.300 0.092 0.000 2.070 215 Y HA -0.300 4.250 4.550 0.000 0.000 0.280 215 Y C 2.975 178.828 175.900 -0.079 0.000 1.148 215 Y CA 2.287 60.382 58.100 -0.008 0.000 1.125 215 Y CB -1.066 37.447 38.460 0.088 0.000 0.975 215 Y HN 0.341 nan 8.280 nan 0.000 0.492 216 S N 0.254 115.995 115.700 0.068 0.000 2.377 216 S HA -0.292 4.178 4.470 0.000 0.000 0.224 216 S C 1.967 176.488 174.600 -0.132 0.000 1.042 216 S CA 1.896 60.080 58.200 -0.027 0.000 1.086 216 S CB -1.291 61.935 63.200 0.044 0.000 0.995 216 S HN 0.344 nan 8.310 nan 0.000 0.428 217 L N 1.993 123.146 121.223 -0.115 0.000 2.043 217 L HA -0.071 4.269 4.340 0.000 0.000 0.212 217 L C 2.784 179.523 176.870 -0.218 0.000 1.075 217 L CA 1.753 56.509 54.840 -0.140 0.000 0.752 217 L CB -0.872 41.124 42.059 -0.104 0.000 0.891 217 L HN 0.302 nan 8.230 nan 0.000 0.432 218 K N -0.468 119.716 120.400 -0.360 0.000 2.002 218 K HA -0.135 4.185 4.320 0.000 0.000 0.209 218 K C 2.001 178.426 176.600 -0.292 0.000 1.048 218 K CA 1.094 57.150 56.287 -0.385 0.000 0.930 218 K CB -0.276 31.882 32.500 -0.570 0.000 0.714 218 K HN 0.355 nan 8.250 nan 0.000 0.438 219 E N 0.782 120.764 120.200 -0.365 0.000 2.038 219 E HA -0.170 4.180 4.350 0.000 0.000 0.195 219 E C 2.043 178.553 176.600 -0.150 0.000 1.000 219 E CA 1.253 57.486 56.400 -0.278 0.000 0.803 219 E CB -0.618 28.872 29.700 -0.349 0.000 0.750 219 E HN 0.258 nan 8.360 nan 0.000 0.448 220 S N 0.970 116.592 115.700 -0.130 0.000 2.377 220 S HA -0.253 4.217 4.470 0.000 0.000 0.224 220 S C 2.334 176.908 174.600 -0.043 0.000 1.042 220 S CA 3.403 61.563 58.200 -0.066 0.000 1.086 220 S CB -0.906 62.260 63.200 -0.056 0.000 0.995 220 S HN 0.489 nan 8.310 nan 0.000 0.428 221 T N -0.895 113.624 114.554 -0.058 0.000 2.665 221 T HA -0.168 4.182 4.350 0.000 0.000 0.268 221 T C 1.965 176.665 174.700 0.000 0.000 1.035 221 T CA 2.348 64.431 62.100 -0.027 0.000 1.151 221 T CB -1.896 66.946 68.868 -0.042 0.000 0.862 221 T HN 0.502 nan 8.240 nan 0.000 0.438 222 T N 2.151 116.699 114.554 -0.010 0.000 2.607 222 T HA -0.152 4.198 4.350 0.000 0.000 0.267 222 T C 2.453 177.199 174.700 0.077 0.000 1.049 222 T CA 1.980 64.120 62.100 0.068 0.000 1.162 222 T CB -0.893 68.004 68.868 0.047 0.000 0.863 222 T HN 0.566 nan 8.240 nan 0.000 0.424 223 S N 0.901 116.610 115.700 0.014 0.000 2.359 223 S HA -0.215 4.255 4.470 0.000 0.000 0.223 223 S C 2.000 176.583 174.600 -0.029 0.000 1.039 223 S CA 1.729 59.920 58.200 -0.016 0.000 1.042 223 S CB -0.480 62.708 63.200 -0.020 0.000 0.915 223 S HN 0.649 nan 8.310 nan 0.000 0.439 224 E N 0.989 121.187 120.200 -0.003 0.000 2.021 224 E HA -0.235 4.116 4.350 0.000 0.000 0.200 224 E C 2.161 178.746 176.600 -0.026 0.000 1.015 224 E CA 1.324 57.724 56.400 -0.000 0.000 0.824 224 E CB -0.139 29.592 29.700 0.053 0.000 0.762 224 E HN 0.327 nan 8.360 nan 0.000 0.454 225 Q N 0.183 119.985 119.800 0.004 0.000 2.248 225 Q HA -0.147 4.193 4.340 0.000 0.000 0.208 225 Q C 2.335 178.294 176.000 -0.069 0.000 0.984 225 Q CA 1.701 57.510 55.803 0.010 0.000 0.875 225 Q CB -0.224 28.566 28.738 0.087 0.000 0.910 225 Q HN 0.320 nan 8.270 nan 0.000 0.433 226 S N 0.890 116.492 115.700 -0.164 0.000 2.362 226 S HA 0.010 4.480 4.470 0.000 0.000 0.221 226 S C 2.142 176.592 174.600 -0.251 0.000 1.032 226 S CA 0.819 58.768 58.200 -0.419 0.000 0.973 226 S CB -0.368 62.532 63.200 -0.501 0.000 0.849 226 S HN 0.456 nan 8.310 nan 0.000 0.465 227 A N 2.865 125.588 122.820 -0.161 0.000 1.858 227 A HA -0.136 4.184 4.320 0.000 0.000 0.216 227 A C 2.233 179.749 177.584 -0.113 0.000 1.190 227 A CA 1.730 53.692 52.037 -0.126 0.000 0.617 227 A CB -0.755 18.182 19.000 -0.105 0.000 0.827 227 A HN 0.487 nan 8.150 nan 0.000 0.443 228 R N -0.861 119.578 120.500 -0.101 0.000 2.105 228 R HA -0.134 4.206 4.340 0.000 0.000 0.239 228 R C 2.195 178.451 176.300 -0.073 0.000 1.135 228 R CA 1.842 57.892 56.100 -0.083 0.000 0.967 228 R CB -0.381 29.881 30.300 -0.064 0.000 0.861 228 R HN 0.570 nan 8.270 nan 0.000 0.442 229 M N 0.515 120.064 119.600 -0.084 0.000 2.080 229 M HA -0.159 4.321 4.480 0.000 0.000 0.260 229 M C 1.662 177.914 176.300 -0.079 0.000 1.068 229 M CA 2.339 57.594 55.300 -0.076 0.000 1.109 229 M CB -0.116 32.424 32.600 -0.100 0.000 1.342 229 M HN 0.244 nan 8.290 nan 0.000 0.405 230 T N 0.890 115.382 114.554 -0.103 0.000 2.708 230 T HA -0.111 4.239 4.350 0.000 0.000 0.266 230 T C 1.808 176.469 174.700 -0.065 0.000 1.037 230 T CA 1.553 63.601 62.100 -0.086 0.000 1.146 230 T CB -0.669 68.141 68.868 -0.097 0.000 0.865 230 T HN 0.577 nan 8.240 nan 0.000 0.435 231 A N 2.498 125.277 122.820 -0.068 0.000 1.859 231 A HA -0.172 4.148 4.320 0.000 0.000 0.217 231 A C 2.341 179.897 177.584 -0.046 0.000 1.198 231 A CA 2.033 54.035 52.037 -0.058 0.000 0.629 231 A CB -0.721 18.239 19.000 -0.067 0.000 0.830 231 A HN 0.330 nan 8.150 nan 0.000 0.446 232 M N -0.460 119.113 119.600 -0.045 0.000 2.117 232 M HA -0.123 4.357 4.480 0.000 0.000 0.262 232 M C 1.746 178.028 176.300 -0.030 0.000 1.065 232 M CA 1.885 57.165 55.300 -0.034 0.000 1.114 232 M CB -1.816 30.766 32.600 -0.030 0.000 1.361 232 M HN 0.579 nan 8.290 nan 0.000 0.408 233 D N 0.775 121.155 120.400 -0.033 0.000 2.104 233 D HA -0.179 4.461 4.640 0.000 0.000 0.194 233 D C 1.657 177.941 176.300 -0.026 0.000 0.994 233 D CA 1.454 55.437 54.000 -0.028 0.000 0.830 233 D CB -0.011 40.770 40.800 -0.032 0.000 0.959 233 D HN 0.237 nan 8.370 nan 0.000 0.452 234 N N -0.061 118.621 118.700 -0.031 0.000 2.142 234 N HA -0.068 4.672 4.740 0.000 0.000 0.186 234 N C 1.694 177.190 175.510 -0.023 0.000 1.023 234 N CA 1.389 54.423 53.050 -0.027 0.000 0.852 234 N CB -0.650 37.819 38.487 -0.030 0.000 0.998 234 N HN 0.293 nan 8.380 nan 0.000 0.424 235 A N 0.558 123.363 122.820 -0.025 0.000 1.933 235 A HA -0.135 4.185 4.320 0.000 0.000 0.218 235 A C 2.419 179.992 177.584 -0.019 0.000 1.175 235 A CA 2.063 54.087 52.037 -0.022 0.000 0.628 235 A CB -0.740 18.245 19.000 -0.024 0.000 0.814 235 A HN 0.433 nan 8.150 nan 0.000 0.444 236 S N -0.489 115.200 115.700 -0.019 0.000 2.406 236 S HA -0.110 4.360 4.470 0.000 0.000 0.228 236 S C 1.889 176.480 174.600 -0.014 0.000 1.020 236 S CA 1.384 59.574 58.200 -0.016 0.000 0.965 236 S CB -0.304 62.887 63.200 -0.015 0.000 0.798 236 S HN 0.562 nan 8.310 nan 0.000 0.488 237 K N 1.048 121.439 120.400 -0.015 0.000 2.097 237 K HA 0.014 4.334 4.320 0.000 0.000 0.206 237 K C 2.040 178.633 176.600 -0.012 0.000 1.049 237 K CA 1.348 57.627 56.287 -0.013 0.000 0.933 237 K CB -0.236 32.255 32.500 -0.014 0.000 0.717 237 K HN 0.337 nan 8.250 nan 0.000 0.442 238 N N 0.810 119.502 118.700 -0.013 0.000 2.120 238 N HA -0.124 4.616 4.740 0.000 0.000 0.188 238 N C 1.659 177.163 175.510 -0.010 0.000 1.024 238 N CA 1.336 54.380 53.050 -0.011 0.000 0.852 238 N CB -0.231 38.248 38.487 -0.013 0.000 1.003 238 N HN 0.176 nan 8.380 nan 0.000 0.424 239 A N 0.379 123.192 122.820 -0.011 0.000 1.873 239 A HA -0.063 4.257 4.320 0.000 0.000 0.215 239 A C 2.526 180.104 177.584 -0.011 0.000 1.186 239 A CA 1.618 53.649 52.037 -0.011 0.000 0.616 239 A CB -0.780 18.212 19.000 -0.013 0.000 0.823 239 A HN 0.239 nan 8.150 nan 0.000 0.442 240 S N -0.026 115.667 115.700 -0.011 0.000 2.359 240 S HA -0.227 4.243 4.470 0.000 0.000 0.222 240 S C 1.853 176.448 174.600 -0.008 0.000 1.038 240 S CA 1.807 60.000 58.200 -0.011 0.000 1.051 240 S CB -0.461 62.733 63.200 -0.011 0.000 0.944 240 S HN 0.718 nan 8.310 nan 0.000 0.433 241 E N 0.680 120.876 120.200 -0.007 0.000 2.097 241 E HA -0.227 4.123 4.350 0.000 0.000 0.196 241 E C 2.067 178.665 176.600 -0.002 0.000 1.000 241 E CA 1.286 57.683 56.400 -0.004 0.000 0.804 241 E CB -0.255 29.442 29.700 -0.004 0.000 0.740 241 E HN 0.460 nan 8.360 nan 0.000 0.454 242 M N 0.493 120.091 119.600 -0.003 0.000 2.229 242 M HA -0.124 4.356 4.480 0.000 0.000 0.264 242 M C 2.022 178.322 176.300 -0.000 0.000 1.063 242 M CA 1.263 56.563 55.300 -0.000 0.000 1.114 242 M CB 0.073 32.672 32.600 -0.002 0.000 1.387 242 M HN 0.094 nan 8.290 nan 0.000 0.420 243 I N 0.136 120.703 120.570 -0.006 0.000 2.163 243 I HA -0.314 3.856 4.170 0.000 0.000 0.240 243 I C 1.685 177.799 176.117 -0.005 0.000 1.081 243 I CA 1.339 62.633 61.300 -0.011 0.000 1.353 243 I CB -0.678 37.311 38.000 -0.019 0.000 1.054 243 I HN 0.222 nan 8.210 nan 0.000 0.407 244 D N 1.055 121.453 120.400 -0.003 0.000 2.126 244 D HA -0.278 4.362 4.640 0.000 0.000 0.190 244 D C 2.066 178.373 176.300 0.012 0.000 1.001 244 D CA 1.567 55.568 54.000 0.002 0.000 0.841 244 D CB -0.265 40.536 40.800 0.001 0.000 0.949 244 D HN 0.241 nan 8.370 nan 0.000 0.446 245 K N 0.107 120.515 120.400 0.012 0.000 2.280 245 K HA -0.060 4.260 4.320 0.000 0.000 0.202 245 K C 1.825 178.444 176.600 0.031 0.000 1.047 245 K CA 0.740 57.038 56.287 0.019 0.000 0.942 245 K CB -0.034 32.474 32.500 0.013 0.000 0.739 245 K HN 0.159 nan 8.250 nan 0.000 0.457 246 L N -0.015 121.227 121.223 0.032 0.000 2.249 246 L HA -0.023 4.317 4.340 0.000 0.000 0.207 246 L C 2.107 179.030 176.870 0.087 0.000 1.090 246 L CA 0.824 55.697 54.840 0.054 0.000 0.802 246 L CB -0.236 41.847 42.059 0.040 0.000 0.947 246 L HN 0.152 nan 8.230 nan 0.000 0.453 247 T N 0.535 115.120 114.554 0.052 0.000 2.833 247 T HA -0.107 4.243 4.350 0.000 0.000 0.269 247 T C 1.963 176.737 174.700 0.124 0.000 1.054 247 T CA 1.090 63.232 62.100 0.068 0.000 1.135 247 T CB -0.150 68.723 68.868 0.010 0.000 0.869 247 T HN 0.158 nan 8.240 nan 0.000 0.466 248 L N 0.689 121.960 121.223 0.079 0.000 1.976 248 L HA -0.132 4.208 4.340 0.000 0.000 0.209 248 L C 2.982 179.901 176.870 0.082 0.000 1.071 248 L CA 1.399 56.281 54.840 0.069 0.000 0.746 248 L CB -1.415 40.669 42.059 0.041 0.000 0.890 248 L HN 0.227 nan 8.230 nan 0.000 0.432 249 T N 0.079 114.679 114.554 0.077 0.000 2.653 249 T HA -0.292 4.058 4.350 0.000 0.000 0.268 249 T C 1.614 176.363 174.700 0.082 0.000 1.035 249 T CA 2.015 64.153 62.100 0.064 0.000 1.154 249 T CB -0.504 68.400 68.868 0.060 0.000 0.862 249 T HN 0.256 nan 8.240 nan 0.000 0.441 250 F N 2.675 122.623 119.950 -0.002 0.000 2.126 250 F HA -0.165 4.362 4.527 0.000 0.000 0.299 250 F C 2.095 177.894 175.800 -0.002 0.000 1.096 250 F CA 1.274 59.273 58.000 -0.002 0.000 1.255 250 F CB -0.321 38.677 39.000 -0.002 0.000 0.997 250 F HN 0.105 nan 8.300 nan 0.000 0.479 251 N N 0.294 119.101 118.700 0.178 0.000 2.300 251 N HA -0.071 4.669 4.740 0.000 0.000 0.179 251 N C 1.916 177.410 175.510 -0.026 0.000 1.016 251 N CA 0.875 53.972 53.050 0.078 0.000 0.876 251 N CB -0.312 38.253 38.487 0.130 0.000 0.979 251 N HN 0.380 nan 8.380 nan 0.000 0.432 252 R N 0.479 120.967 120.500 -0.019 0.000 2.070 252 R HA -0.026 4.314 4.340 0.000 0.000 0.232 252 R C 2.170 178.422 176.300 -0.081 0.000 1.138 252 R CA 1.780 57.858 56.100 -0.036 0.000 0.936 252 R CB -0.676 29.613 30.300 -0.019 0.000 0.839 252 R HN 0.162 nan 8.270 nan 0.000 0.429 253 T N 0.713 115.196 114.554 -0.118 0.000 2.665 253 T HA -0.227 4.123 4.350 0.000 0.000 0.268 253 T C 1.785 176.360 174.700 -0.209 0.000 1.035 253 T CA 1.463 63.468 62.100 -0.158 0.000 1.151 253 T CB -0.256 68.492 68.868 -0.200 0.000 0.862 253 T HN 0.278 nan 8.240 nan 0.000 0.438 254 R N 0.701 121.009 120.500 -0.320 0.000 2.091 254 R HA -0.138 4.202 4.340 0.000 0.000 0.238 254 R C 2.634 178.849 176.300 -0.141 0.000 1.136 254 R CA 1.565 57.489 56.100 -0.293 0.000 0.959 254 R CB -0.168 29.931 30.300 -0.334 0.000 0.856 254 R HN 0.548 nan 8.270 nan 0.000 0.437 255 Q N -0.494 119.246 119.800 -0.099 0.000 1.993 255 Q HA -0.146 4.194 4.340 0.000 0.000 0.202 255 Q C 2.217 178.184 176.000 -0.054 0.000 0.984 255 Q CA 1.621 57.390 55.803 -0.056 0.000 0.837 255 Q CB -0.227 28.489 28.738 -0.036 0.000 0.902 255 Q HN 0.404 nan 8.270 nan 0.000 0.423 256 A N 0.652 123.437 122.820 -0.058 0.000 1.892 256 A HA -0.206 4.114 4.320 0.000 0.000 0.218 256 A C 2.392 179.945 177.584 -0.052 0.000 1.188 256 A CA 1.870 53.877 52.037 -0.049 0.000 0.631 256 A CB -1.059 17.912 19.000 -0.049 0.000 0.822 256 A HN 0.235 nan 8.150 nan 0.000 0.447 257 V N 0.202 120.073 119.914 -0.070 0.000 2.252 257 V HA -0.326 3.794 4.120 0.000 0.000 0.249 257 V C 2.450 178.516 176.094 -0.047 0.000 1.056 257 V CA 2.270 64.532 62.300 -0.063 0.000 1.022 257 V CB -0.736 31.037 31.823 -0.084 0.000 0.641 257 V HN 0.602 nan 8.190 nan 0.000 0.445 258 I N 0.013 120.555 120.570 -0.048 0.000 2.163 258 I HA -0.270 3.900 4.170 0.000 0.000 0.243 258 I C 2.521 178.623 176.117 -0.025 0.000 1.085 258 I CA 2.071 63.351 61.300 -0.032 0.000 1.347 258 I CB -0.783 37.200 38.000 -0.028 0.000 1.044 258 I HN 0.354 nan 8.210 nan 0.000 0.408 259 T N 0.424 114.962 114.554 -0.026 0.000 2.746 259 T HA -0.231 4.119 4.350 0.000 0.000 0.267 259 T C 1.908 176.597 174.700 -0.019 0.000 1.039 259 T CA 1.412 63.500 62.100 -0.020 0.000 1.142 259 T CB -0.228 68.628 68.868 -0.020 0.000 0.866 259 T HN 0.340 nan 8.240 nan 0.000 0.444 260 K N 1.140 121.526 120.400 -0.022 0.000 2.057 260 K HA -0.151 4.169 4.320 0.000 0.000 0.207 260 K C 2.345 178.935 176.600 -0.017 0.000 1.049 260 K CA 1.549 57.824 56.287 -0.020 0.000 0.931 260 K CB -0.095 32.391 32.500 -0.024 0.000 0.714 260 K HN 0.433 nan 8.250 nan 0.000 0.440 261 E N 0.185 120.374 120.200 -0.018 0.000 2.208 261 E HA -0.152 4.198 4.350 0.000 0.000 0.193 261 E C 1.978 178.571 176.600 -0.012 0.000 0.988 261 E CA 0.312 56.703 56.400 -0.015 0.000 0.828 261 E CB 0.108 29.798 29.700 -0.016 0.000 0.763 261 E HN 0.193 nan 8.360 nan 0.000 0.478 262 L N 0.969 122.184 121.223 -0.012 0.000 2.056 262 L HA -0.064 4.276 4.340 0.000 0.000 0.207 262 L C 2.033 178.897 176.870 -0.009 0.000 1.078 262 L CA 1.442 56.276 54.840 -0.010 0.000 0.749 262 L CB -0.399 41.654 42.059 -0.010 0.000 0.901 262 L HN 0.214 nan 8.230 nan 0.000 0.433 263 I N -0.899 119.665 120.570 -0.010 0.000 2.439 263 I HA -0.226 3.944 4.170 0.000 0.000 0.251 263 I C 2.290 178.403 176.117 -0.008 0.000 1.139 263 I CA 0.736 62.030 61.300 -0.009 0.000 1.438 263 I CB -0.174 37.820 38.000 -0.009 0.000 1.085 263 I HN 0.318 nan 8.210 nan 0.000 0.427 264 E N 0.911 121.106 120.200 -0.009 0.000 2.031 264 E HA -0.216 4.134 4.350 0.000 0.000 0.193 264 E C 2.312 178.908 176.600 -0.006 0.000 0.994 264 E CA 1.400 57.795 56.400 -0.008 0.000 0.800 264 E CB -0.118 29.577 29.700 -0.008 0.000 0.752 264 E HN 0.446 nan 8.360 nan 0.000 0.447 265 I N 0.955 121.521 120.570 -0.006 0.000 2.151 265 I HA -0.317 3.853 4.170 0.000 0.000 0.243 265 I C 2.391 178.505 176.117 -0.005 0.000 1.080 265 I CA 1.222 62.519 61.300 -0.005 0.000 1.339 265 I CB -0.239 37.758 38.000 -0.005 0.000 1.039 265 I HN 0.103 nan 8.210 nan 0.000 0.409 266 I N -0.043 120.524 120.570 -0.005 0.000 2.226 266 I HA -0.285 3.885 4.170 0.000 0.000 0.245 266 I C 2.602 178.717 176.117 -0.004 0.000 1.100 266 I CA 1.285 62.582 61.300 -0.004 0.000 1.374 266 I CB -0.286 37.711 38.000 -0.005 0.000 1.057 266 I HN 0.153 nan 8.210 nan 0.000 0.413 267 S N 0.643 116.340 115.700 -0.005 0.000 2.359 267 S HA -0.178 4.292 4.470 0.000 0.000 0.224 267 S C 2.119 176.716 174.600 -0.004 0.000 1.035 267 S CA 1.552 59.749 58.200 -0.004 0.000 1.018 267 S CB -0.893 62.304 63.200 -0.005 0.000 0.876 267 S HN 0.655 nan 8.310 nan 0.000 0.448 268 G N 0.760 109.557 108.800 -0.004 0.000 2.443 268 G HA2 0.077 4.037 3.960 0.000 0.000 0.219 268 G HA3 0.077 4.037 3.960 0.000 0.000 0.219 268 G C 1.433 176.331 174.900 -0.003 0.000 1.131 268 G CA 0.786 45.884 45.100 -0.003 0.000 0.775 268 G HN 0.577 nan 8.290 nan 0.000 0.547 269 A N 0.887 123.705 122.820 -0.003 0.000 1.930 269 A HA 0.491 4.811 4.320 0.000 0.000 0.215 269 A C 2.660 180.242 177.584 -0.002 0.000 1.176 269 A CA 1.700 53.735 52.037 -0.003 0.000 0.632 269 A CB -0.440 18.558 19.000 -0.003 0.000 0.819 269 A HN 0.608 nan 8.150 nan 0.000 0.445 270 A N -0.490 122.328 122.820 -0.003 0.000 2.067 270 A HA 0.396 4.716 4.320 0.000 0.000 0.217 270 A C 2.121 179.703 177.584 -0.002 0.000 1.156 270 A CA 1.315 53.351 52.037 -0.003 0.000 0.683 270 A CB -0.517 18.482 19.000 -0.003 0.000 0.808 270 A HN 0.922 nan 8.150 nan 0.000 0.455 271 A N -0.706 122.113 122.820 -0.002 0.000 2.251 271 A HA 0.455 4.775 4.320 0.000 0.000 0.209 271 A C 1.018 178.601 177.584 -0.002 0.000 1.187 271 A CA -0.183 51.852 52.037 -0.002 0.000 0.823 271 A CB -0.330 18.669 19.000 -0.002 0.000 0.846 271 A HN 0.445 nan 8.150 nan 0.000 0.486 272 L N 0.000 121.222 121.223 -0.002 0.000 2.949 272 L HA 0.000 4.340 4.340 0.000 0.000 0.249 272 L CA 0.000 54.839 54.840 -0.002 0.000 0.813 272 L CB 0.000 42.058 42.059 -0.002 0.000 0.961 272 L HN 0.000 nan 8.230 nan 0.000 0.502