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 1ha7_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKTPLTEAVS IADSQGRFLS STEIQVAFGR FRQAKAGLEA AKALTSKADS DATA SEQUENCE LISGAAQAVY NKFPYTTQMQ GPNYAADQRG KDKCARDIGY YLRMVTYCLI DATA SEQUENCE AGGTGPMDEY LIAGIDEINR TFELSPSWYI EALKYIKANH GLSXXXXXXX DATA SEQUENCE XXXXXGDAAT EANSYLDYAI NALS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.244 176.300 -0.093 0.000 1.140 1 M CA 0.000 55.231 55.300 -0.116 0.000 0.988 1 M CB 0.000 32.529 32.600 -0.118 0.000 1.302 2 K N 3.571 123.917 120.400 -0.091 0.000 2.262 2 K HA 0.585 4.905 4.320 -0.001 0.000 0.288 2 K C -0.857 175.695 176.600 -0.079 0.000 1.090 2 K CA 0.464 56.706 56.287 -0.075 0.000 0.918 2 K CB 0.251 32.712 32.500 -0.066 0.000 1.139 2 K HN 0.760 nan 8.250 nan 0.000 0.462 3 T N 1.088 115.598 114.554 -0.073 0.000 2.883 3 T HA 0.340 4.690 4.350 -0.001 0.000 0.301 3 T C -2.349 172.305 174.700 -0.077 0.000 1.158 3 T CA -1.842 60.213 62.100 -0.074 0.000 1.007 3 T CB 1.735 70.553 68.868 -0.083 0.000 1.186 3 T HN 0.128 nan 8.240 nan 0.000 0.499 4 P HA -0.027 nan 4.420 nan 0.000 0.214 4 P C 1.776 179.010 177.300 -0.111 0.000 1.163 4 P CA 1.025 64.066 63.100 -0.098 0.000 0.889 4 P CB -0.032 31.594 31.700 -0.124 0.000 0.790 5 L N -1.569 119.568 121.223 -0.143 0.000 2.017 5 L HA -0.185 4.155 4.340 -0.001 0.000 0.208 5 L C 2.401 179.221 176.870 -0.083 0.000 1.073 5 L CA 1.939 56.703 54.840 -0.127 0.000 0.745 5 L CB -1.719 40.257 42.059 -0.138 0.000 0.894 5 L HN 0.048 nan 8.230 nan 0.000 0.432 6 T N -0.617 113.891 114.554 -0.077 0.000 2.652 6 T HA -0.194 4.155 4.350 -0.001 0.000 0.267 6 T C 1.769 176.435 174.700 -0.057 0.000 1.039 6 T CA 1.453 63.515 62.100 -0.063 0.000 1.153 6 T CB -0.174 68.655 68.868 -0.065 0.000 0.863 6 T HN 0.377 nan 8.240 nan 0.000 0.428 7 E N 0.806 120.972 120.200 -0.057 0.000 2.150 7 E HA -0.036 4.313 4.350 -0.001 0.000 0.193 7 E C 2.547 179.121 176.600 -0.043 0.000 0.985 7 E CA 0.816 57.188 56.400 -0.047 0.000 0.814 7 E CB -0.181 29.493 29.700 -0.043 0.000 0.752 7 E HN 0.477 nan 8.360 nan 0.000 0.466 8 A N 1.154 123.945 122.820 -0.049 0.000 1.877 8 A HA -0.147 4.172 4.320 -0.001 0.000 0.216 8 A C 2.539 180.100 177.584 -0.038 0.000 1.186 8 A CA 1.243 53.255 52.037 -0.042 0.000 0.620 8 A CB -0.698 18.271 19.000 -0.052 0.000 0.822 8 A HN 0.106 nan 8.150 nan 0.000 0.443 9 V N -0.641 119.247 119.914 -0.044 0.000 2.295 9 V HA -0.210 3.910 4.120 -0.001 0.000 0.246 9 V C 2.786 178.853 176.094 -0.045 0.000 1.049 9 V CA 2.279 64.552 62.300 -0.044 0.000 1.024 9 V CB -0.831 30.964 31.823 -0.046 0.000 0.648 9 V HN 0.629 nan 8.190 nan 0.000 0.447 10 S N -0.345 115.329 115.700 -0.043 0.000 2.365 10 S HA -0.194 4.276 4.470 -0.001 0.000 0.225 10 S C 1.869 176.449 174.600 -0.034 0.000 1.039 10 S CA 2.029 60.206 58.200 -0.039 0.000 1.033 10 S CB -0.379 62.798 63.200 -0.038 0.000 0.887 10 S HN 0.515 nan 8.310 nan 0.000 0.447 11 I N 1.392 121.944 120.570 -0.030 0.000 2.179 11 I HA -0.152 4.018 4.170 -0.001 0.000 0.242 11 I C 2.738 178.842 176.117 -0.022 0.000 1.088 11 I CA 1.103 62.390 61.300 -0.023 0.000 1.357 11 I CB -0.542 37.448 38.000 -0.018 0.000 1.051 11 I HN 0.332 nan 8.210 nan 0.000 0.409 12 A N 0.452 123.257 122.820 -0.025 0.000 1.908 12 A HA -0.308 4.012 4.320 -0.001 0.000 0.218 12 A C 2.036 179.595 177.584 -0.042 0.000 1.181 12 A CA 2.418 54.440 52.037 -0.025 0.000 0.627 12 A CB -0.722 18.261 19.000 -0.027 0.000 0.818 12 A HN 0.449 nan 8.150 nan 0.000 0.445 13 D N -0.140 120.228 120.400 -0.053 0.000 2.144 13 D HA -0.131 4.509 4.640 -0.001 0.000 0.200 13 D C 2.266 178.538 176.300 -0.047 0.000 0.978 13 D CA 1.787 55.748 54.000 -0.064 0.000 0.833 13 D CB -0.121 40.641 40.800 -0.064 0.000 0.961 13 D HN 0.477 nan 8.370 nan 0.000 0.470 14 S N -0.846 114.833 115.700 -0.035 0.000 2.474 14 S HA -0.141 4.328 4.470 -0.001 0.000 0.235 14 S C 1.602 176.189 174.600 -0.021 0.000 0.997 14 S CA 0.670 58.855 58.200 -0.026 0.000 0.949 14 S CB -0.349 62.839 63.200 -0.021 0.000 0.766 14 S HN 0.375 nan 8.310 nan 0.000 0.517 15 Q N 0.400 120.188 119.800 -0.020 0.000 2.282 15 Q HA 0.360 4.699 4.340 -0.001 0.000 0.206 15 Q C 1.074 177.067 176.000 -0.011 0.000 0.878 15 Q CA 0.118 55.914 55.803 -0.010 0.000 0.944 15 Q CB 0.318 29.055 28.738 -0.002 0.000 1.100 15 Q HN 0.686 nan 8.270 nan 0.000 0.509 16 G N 2.092 110.874 108.800 -0.029 0.000 2.249 16 G HA2 -0.321 3.639 3.960 -0.001 0.000 0.273 16 G HA3 -0.321 3.639 3.960 -0.001 0.000 0.273 16 G C -0.205 174.676 174.900 -0.032 0.000 1.036 16 G CA 0.318 45.395 45.100 -0.040 0.000 0.824 16 G HN 0.203 nan 8.290 nan 0.000 0.504 17 R N -1.506 118.975 120.500 -0.031 0.000 2.778 17 R HA 0.663 5.002 4.340 -0.001 0.000 0.277 17 R C -0.025 176.267 176.300 -0.013 0.000 0.977 17 R CA -0.952 55.163 56.100 0.026 0.000 0.950 17 R CB 0.979 31.312 30.300 0.055 0.000 1.165 17 R HN 0.063 nan 8.270 nan 0.000 0.474 18 F N 1.211 121.157 119.950 -0.007 0.000 2.440 18 F HA 0.164 4.691 4.527 -0.000 0.000 0.323 18 F C 0.905 176.699 175.800 -0.010 0.000 1.192 18 F CA -0.130 57.864 58.000 -0.008 0.000 1.252 18 F CB 0.452 39.448 39.000 -0.007 0.000 1.214 18 F HN 0.139 nan 8.300 nan 0.000 0.578 19 L N 1.854 123.178 121.223 0.168 0.000 2.456 19 L HA 0.213 4.553 4.340 -0.001 0.000 0.272 19 L C 0.446 177.375 176.870 0.097 0.000 1.189 19 L CA -0.026 54.866 54.840 0.087 0.000 0.846 19 L CB 0.467 42.556 42.059 0.051 0.000 1.111 19 L HN 0.800 nan 8.230 nan 0.000 0.475 20 S N -0.355 115.380 115.700 0.058 0.000 2.855 20 S HA 0.314 4.783 4.470 -0.001 0.000 0.308 20 S C 1.002 175.621 174.600 0.032 0.000 1.077 20 S CA -0.023 58.205 58.200 0.047 0.000 0.896 20 S CB 1.077 64.304 63.200 0.046 0.000 1.339 20 S HN 0.612 nan 8.310 nan 0.000 0.602 21 S N 0.407 116.129 115.700 0.036 0.000 2.399 21 S HA -0.112 4.358 4.470 -0.001 0.000 0.231 21 S C 1.704 176.333 174.600 0.048 0.000 1.022 21 S CA 1.747 59.976 58.200 0.048 0.000 0.983 21 S CB -1.625 61.609 63.200 0.057 0.000 0.803 21 S HN 0.728 nan 8.310 nan 0.000 0.480 22 T N 2.479 117.055 114.554 0.037 0.000 2.652 22 T HA -0.080 4.269 4.350 -0.001 0.000 0.267 22 T C 1.737 176.448 174.700 0.018 0.000 1.039 22 T CA 1.931 64.050 62.100 0.032 0.000 1.153 22 T CB -0.495 68.387 68.868 0.024 0.000 0.863 22 T HN 0.536 nan 8.240 nan 0.000 0.428 23 E N 0.651 120.854 120.200 0.004 0.000 2.150 23 E HA 0.047 4.397 4.350 -0.001 0.000 0.193 23 E C 2.073 178.645 176.600 -0.047 0.000 0.985 23 E CA 0.549 56.938 56.400 -0.018 0.000 0.814 23 E CB -0.341 29.349 29.700 -0.017 0.000 0.752 23 E HN 0.484 nan 8.360 nan 0.000 0.466 24 I N 0.681 121.218 120.570 -0.055 0.000 2.315 24 I HA -0.309 3.861 4.170 -0.001 0.000 0.248 24 I C 2.122 178.141 176.117 -0.163 0.000 1.117 24 I CA 1.195 62.396 61.300 -0.165 0.000 1.404 24 I CB -0.198 37.713 38.000 -0.148 0.000 1.071 24 I HN 0.158 nan 8.210 nan 0.000 0.419 25 Q N -0.039 119.794 119.800 0.055 0.000 2.167 25 Q HA -0.146 4.194 4.340 -0.001 0.000 0.202 25 Q C 2.383 178.461 176.000 0.130 0.000 0.970 25 Q CA 1.270 57.204 55.803 0.218 0.000 0.855 25 Q CB -0.045 28.795 28.738 0.169 0.000 0.911 25 Q HN 0.370 nan 8.270 nan 0.000 0.438 26 V N 0.884 120.815 119.914 0.029 0.000 2.295 26 V HA -0.301 3.818 4.120 -0.001 0.000 0.246 26 V C 2.260 178.317 176.094 -0.061 0.000 1.049 26 V CA 1.894 64.186 62.300 -0.013 0.000 1.024 26 V CB -1.003 30.796 31.823 -0.040 0.000 0.648 26 V HN 0.417 nan 8.190 nan 0.000 0.447 27 A N -0.406 122.345 122.820 -0.115 0.000 1.902 27 A HA -0.196 4.123 4.320 -0.001 0.000 0.217 27 A C 2.046 179.598 177.584 -0.053 0.000 1.181 27 A CA 1.846 53.753 52.037 -0.216 0.000 0.623 27 A CB -0.732 18.190 19.000 -0.131 0.000 0.818 27 A HN 0.432 nan 8.150 nan 0.000 0.443 28 F N 0.470 120.482 119.950 0.104 0.000 2.095 28 F HA -0.099 4.428 4.527 -0.001 0.000 0.298 28 F C 2.682 178.528 175.800 0.077 0.000 1.104 28 F CA 0.931 59.019 58.000 0.147 0.000 1.232 28 F CB -1.229 37.827 39.000 0.094 0.000 0.987 28 F HN 0.265 nan 8.300 nan 0.000 0.475 29 G N -0.934 107.996 108.800 0.216 0.000 2.442 29 G HA2 -0.317 3.643 3.960 -0.001 0.000 0.219 29 G HA3 -0.317 3.643 3.960 -0.001 0.000 0.219 29 G C 1.773 176.695 174.900 0.037 0.000 1.141 29 G CA 1.053 46.214 45.100 0.102 0.000 0.763 29 G HN 0.208 nan 8.290 nan 0.000 0.554 30 R N 0.220 120.680 120.500 -0.066 0.000 2.062 30 R HA 0.042 4.381 4.340 -0.001 0.000 0.231 30 R C 2.173 178.397 176.300 -0.126 0.000 1.136 30 R CA 1.217 57.208 56.100 -0.183 0.000 0.948 30 R CB -1.024 29.027 30.300 -0.416 0.000 0.845 30 R HN 0.309 nan 8.270 nan 0.000 0.430 31 F N 0.772 120.764 119.950 0.070 0.000 2.293 31 F HA 0.064 4.591 4.527 -0.001 0.000 0.300 31 F C 2.479 178.323 175.800 0.074 0.000 1.086 31 F CA 1.220 59.263 58.000 0.071 0.000 1.375 31 F CB -0.499 38.555 39.000 0.090 0.000 1.045 31 F HN 0.086 nan 8.300 nan 0.000 0.516 32 R N 0.340 120.985 120.500 0.241 0.000 2.062 32 R HA -0.183 4.156 4.340 -0.001 0.000 0.229 32 R C 2.210 178.570 176.300 0.102 0.000 1.128 32 R CA 1.540 57.731 56.100 0.150 0.000 0.960 32 R CB -0.392 29.976 30.300 0.113 0.000 0.855 32 R HN 0.209 nan 8.270 nan 0.000 0.432 33 Q N 0.391 120.238 119.800 0.078 0.000 2.224 33 Q HA -0.023 4.317 4.340 -0.001 0.000 0.203 33 Q C 1.700 177.738 176.000 0.063 0.000 0.970 33 Q CA 1.730 57.565 55.803 0.053 0.000 0.865 33 Q CB -0.223 28.534 28.738 0.032 0.000 0.922 33 Q HN 0.429 nan 8.270 nan 0.000 0.445 34 A N 0.665 123.534 122.820 0.082 0.000 2.032 34 A HA -0.259 4.060 4.320 -0.001 0.000 0.221 34 A C 1.819 179.454 177.584 0.084 0.000 1.165 34 A CA 1.739 53.831 52.037 0.091 0.000 0.645 34 A CB -0.438 18.647 19.000 0.142 0.000 0.807 34 A HN 0.412 nan 8.150 nan 0.000 0.453 35 K N -0.439 120.009 120.400 0.081 0.000 2.025 35 K HA -0.015 4.304 4.320 -0.001 0.000 0.207 35 K C 2.339 178.967 176.600 0.047 0.000 1.049 35 K CA 1.188 57.513 56.287 0.062 0.000 0.933 35 K CB -0.360 32.174 32.500 0.057 0.000 0.714 35 K HN 0.418 nan 8.250 nan 0.000 0.438 36 A N 1.480 124.325 122.820 0.042 0.000 1.929 36 A HA -0.024 4.295 4.320 -0.001 0.000 0.216 36 A C 2.444 180.049 177.584 0.035 0.000 1.176 36 A CA 1.677 53.732 52.037 0.030 0.000 0.628 36 A CB -0.989 18.024 19.000 0.022 0.000 0.816 36 A HN 0.413 nan 8.150 nan 0.000 0.444 37 G N -0.194 108.636 108.800 0.050 0.000 2.402 37 G HA2 -0.119 3.841 3.960 -0.001 0.000 0.216 37 G HA3 -0.119 3.841 3.960 -0.001 0.000 0.216 37 G C 1.538 176.473 174.900 0.059 0.000 1.162 37 G CA 0.931 46.071 45.100 0.066 0.000 0.777 37 G HN 0.410 nan 8.290 nan 0.000 0.539 38 L N 0.140 121.397 121.223 0.056 0.000 2.093 38 L HA -0.032 4.307 4.340 -0.001 0.000 0.208 38 L C 2.877 179.772 176.870 0.042 0.000 1.085 38 L CA 1.133 56.004 54.840 0.052 0.000 0.755 38 L CB -0.320 41.772 42.059 0.055 0.000 0.904 38 L HN 0.317 nan 8.230 nan 0.000 0.435 39 E N 0.055 120.276 120.200 0.035 0.000 2.152 39 E HA -0.151 4.199 4.350 -0.001 0.000 0.192 39 E C 2.289 178.900 176.600 0.018 0.000 0.983 39 E CA 0.960 57.375 56.400 0.025 0.000 0.818 39 E CB -0.126 29.587 29.700 0.021 0.000 0.758 39 E HN 0.480 nan 8.360 nan 0.000 0.467 40 A N 1.659 124.488 122.820 0.016 0.000 1.898 40 A HA -0.061 4.258 4.320 -0.001 0.000 0.216 40 A C 2.423 180.013 177.584 0.011 0.000 1.181 40 A CA 1.498 53.534 52.037 -0.001 0.000 0.620 40 A CB -0.618 18.381 19.000 -0.002 0.000 0.819 40 A HN 0.281 nan 8.150 nan 0.000 0.442 41 A N -0.224 122.615 122.820 0.031 0.000 1.940 41 A HA -0.182 4.138 4.320 -0.001 0.000 0.219 41 A C 2.128 179.730 177.584 0.031 0.000 1.176 41 A CA 1.895 53.953 52.037 0.036 0.000 0.631 41 A CB -0.419 18.611 19.000 0.051 0.000 0.814 41 A HN 0.537 nan 8.150 nan 0.000 0.446 42 K N -0.533 119.885 120.400 0.030 0.000 2.026 42 K HA -0.053 4.266 4.320 -0.001 0.000 0.208 42 K C 2.382 178.997 176.600 0.025 0.000 1.048 42 K CA 1.085 57.389 56.287 0.028 0.000 0.929 42 K CB -0.330 32.187 32.500 0.027 0.000 0.713 42 K HN 0.437 nan 8.250 nan 0.000 0.439 43 A N 1.487 124.319 122.820 0.019 0.000 1.883 43 A HA -0.165 4.154 4.320 -0.001 0.000 0.217 43 A C 2.129 179.730 177.584 0.028 0.000 1.186 43 A CA 1.377 53.426 52.037 0.020 0.000 0.624 43 A CB -0.723 18.282 19.000 0.007 0.000 0.822 43 A HN 0.174 nan 8.150 nan 0.000 0.444 44 L N -0.844 120.395 121.223 0.025 0.000 2.046 44 L HA -0.162 4.177 4.340 -0.001 0.000 0.208 44 L C 2.770 179.665 176.870 0.041 0.000 1.077 44 L CA 1.776 56.641 54.840 0.041 0.000 0.747 44 L CB -0.970 41.112 42.059 0.038 0.000 0.896 44 L HN 0.348 nan 8.230 nan 0.000 0.432 45 T N -0.729 113.844 114.554 0.031 0.000 2.788 45 T HA -0.153 4.196 4.350 -0.001 0.000 0.268 45 T C 2.087 176.805 174.700 0.032 0.000 1.044 45 T CA 1.593 63.710 62.100 0.029 0.000 1.139 45 T CB -0.202 68.683 68.868 0.028 0.000 0.867 45 T HN 0.543 nan 8.240 nan 0.000 0.454 46 S N 1.463 117.182 115.700 0.032 0.000 2.428 46 S HA 0.024 4.494 4.470 -0.001 0.000 0.230 46 S C 1.540 176.161 174.600 0.036 0.000 1.014 46 S CA 0.506 58.724 58.200 0.031 0.000 0.957 46 S CB -0.257 62.960 63.200 0.029 0.000 0.784 46 S HN 0.492 nan 8.310 nan 0.000 0.499 47 K N 1.010 121.436 120.400 0.044 0.000 2.397 47 K HA 0.494 4.814 4.320 -0.001 0.000 0.202 47 K C 1.804 178.439 176.600 0.059 0.000 1.022 47 K CA 0.327 56.646 56.287 0.053 0.000 1.141 47 K CB 0.191 32.730 32.500 0.065 0.000 0.857 47 K HN 0.373 nan 8.250 nan 0.000 0.514 48 A N 2.268 125.118 122.820 0.050 0.000 1.859 48 A HA -0.254 4.065 4.320 -0.001 0.000 0.217 48 A C 1.613 179.224 177.584 0.045 0.000 1.198 48 A CA 1.958 54.024 52.037 0.049 0.000 0.629 48 A CB -0.343 18.679 19.000 0.037 0.000 0.830 48 A HN 0.225 nan 8.150 nan 0.000 0.446 49 D N -0.602 119.819 120.400 0.035 0.000 2.123 49 D HA -0.127 4.513 4.640 -0.001 0.000 0.196 49 D C 2.262 178.578 176.300 0.027 0.000 0.992 49 D CA 1.635 55.650 54.000 0.025 0.000 0.833 49 D CB -0.445 40.367 40.800 0.020 0.000 0.954 49 D HN 0.448 nan 8.370 nan 0.000 0.455 50 S N 0.055 115.780 115.700 0.042 0.000 2.345 50 S HA -0.076 4.393 4.470 -0.001 0.000 0.220 50 S C 2.219 176.871 174.600 0.086 0.000 1.031 50 S CA 0.539 58.772 58.200 0.056 0.000 0.996 50 S CB -0.303 62.935 63.200 0.065 0.000 0.882 50 S HN 0.158 nan 8.310 nan 0.000 0.445 51 L N 0.919 122.210 121.223 0.114 0.000 2.042 51 L HA -0.107 4.232 4.340 -0.001 0.000 0.210 51 L C 2.423 179.358 176.870 0.107 0.000 1.076 51 L CA 1.361 56.311 54.840 0.185 0.000 0.749 51 L CB -0.561 41.596 42.059 0.163 0.000 0.893 51 L HN 0.386 nan 8.230 nan 0.000 0.432 52 I N -0.419 120.177 120.570 0.043 0.000 2.142 52 I HA -0.289 3.880 4.170 -0.001 0.000 0.240 52 I C 2.798 178.857 176.117 -0.097 0.000 1.078 52 I CA 1.681 62.972 61.300 -0.014 0.000 1.343 52 I CB -0.368 37.632 38.000 -0.001 0.000 1.046 52 I HN 0.345 nan 8.210 nan 0.000 0.405 53 S N 0.797 116.449 115.700 -0.080 0.000 2.402 53 S HA -0.076 4.394 4.470 -0.001 0.000 0.229 53 S C 2.125 176.593 174.600 -0.220 0.000 1.021 53 S CA 0.969 59.099 58.200 -0.116 0.000 0.974 53 S CB -1.120 62.047 63.200 -0.055 0.000 0.800 53 S HN 0.483 nan 8.310 nan 0.000 0.484 54 G N 1.389 110.044 108.800 -0.242 0.000 2.408 54 G HA2 0.147 4.107 3.960 -0.001 0.000 0.217 54 G HA3 0.147 4.107 3.960 -0.001 0.000 0.217 54 G C 1.653 175.840 174.900 -1.188 0.000 1.150 54 G CA 0.666 45.450 45.100 -0.527 0.000 0.776 54 G HN 0.752 nan 8.290 nan 0.000 0.542 55 A N 1.227 123.509 122.820 -0.897 0.000 1.898 55 A HA 0.308 4.628 4.320 -0.001 0.000 0.216 55 A C 2.814 180.065 177.584 -0.556 0.000 1.181 55 A CA 2.138 53.758 52.037 -0.695 0.000 0.620 55 A CB -0.798 18.088 19.000 -0.191 0.000 0.819 55 A HN 0.720 nan 8.150 nan 0.000 0.442 56 A N -1.032 121.475 122.820 -0.522 0.000 1.865 56 A HA -0.213 4.107 4.320 -0.001 0.000 0.217 56 A C 2.123 179.096 177.584 -1.017 0.000 1.191 56 A CA 1.773 53.357 52.037 -0.755 0.000 0.623 56 A CB -0.546 18.118 19.000 -0.560 0.000 0.826 56 A HN 0.470 nan 8.150 nan 0.000 0.444 57 Q N -0.546 118.898 119.800 -0.593 0.000 2.124 57 Q HA -0.120 4.220 4.340 -0.001 0.000 0.202 57 Q C 2.410 178.233 176.000 -0.296 0.000 0.977 57 Q CA 1.590 57.195 55.803 -0.330 0.000 0.850 57 Q CB -0.797 27.832 28.738 -0.181 0.000 0.901 57 Q HN 0.672 nan 8.270 nan 0.000 0.429 58 A N 0.249 122.839 122.820 -0.384 0.000 1.902 58 A HA -0.127 4.192 4.320 -0.001 0.000 0.217 58 A C 2.436 179.920 177.584 -0.166 0.000 1.181 58 A CA 1.587 53.487 52.037 -0.229 0.000 0.623 58 A CB -0.609 18.262 19.000 -0.216 0.000 0.818 58 A HN 0.215 nan 8.150 nan 0.000 0.443 59 V N -1.123 118.642 119.914 -0.249 0.000 2.358 59 V HA -0.245 3.874 4.120 -0.001 0.000 0.246 59 V C 2.421 178.509 176.094 -0.009 0.000 1.047 59 V CA 1.787 64.036 62.300 -0.085 0.000 1.035 59 V CB -1.134 30.533 31.823 -0.259 0.000 0.658 59 V HN 0.632 nan 8.190 nan 0.000 0.452 60 Y N 1.097 121.310 120.300 -0.144 0.000 2.224 60 Y HA -0.167 4.383 4.550 -0.001 0.000 0.289 60 Y C 2.341 178.160 175.900 -0.136 0.000 1.146 60 Y CA 1.126 59.122 58.100 -0.174 0.000 1.182 60 Y CB -1.424 36.931 38.460 -0.175 0.000 0.983 60 Y HN 0.406 nan 8.280 nan 0.000 0.524 61 N N -0.177 118.536 118.700 0.022 0.000 2.216 61 N HA -0.147 4.592 4.740 -0.001 0.000 0.183 61 N C 1.862 177.315 175.510 -0.095 0.000 1.017 61 N CA 0.887 53.918 53.050 -0.032 0.000 0.861 61 N CB -0.125 38.336 38.487 -0.044 0.000 0.986 61 N HN 0.274 nan 8.380 nan 0.000 0.428 62 K N 0.350 120.645 120.400 -0.175 0.000 2.167 62 K HA 0.011 4.331 4.320 -0.001 0.000 0.203 62 K C -0.482 175.770 176.600 -0.579 0.000 1.052 62 K CA 0.790 56.826 56.287 -0.418 0.000 0.956 62 K CB 0.270 32.401 32.500 -0.615 0.000 0.735 62 K HN 0.031 nan 8.250 nan 0.000 0.451 63 F N 1.333 121.246 119.950 -0.063 0.000 2.449 63 F HA 0.306 4.833 4.527 -0.000 0.000 0.329 63 F C -1.886 173.719 175.800 -0.325 0.000 1.245 63 F CA -2.403 55.493 58.000 -0.174 0.000 1.193 63 F CB 1.553 40.345 39.000 -0.346 0.000 1.425 63 F HN -0.038 nan 8.300 nan 0.000 0.544 64 P HA -0.264 nan 4.420 nan 0.000 0.217 64 P C 1.492 178.741 177.300 -0.085 0.000 1.148 64 P CA 1.703 64.778 63.100 -0.042 0.000 0.828 64 P CB -0.247 31.458 31.700 0.009 0.000 0.783 65 Y N 0.614 120.906 120.300 -0.012 0.000 2.384 65 Y HA -0.119 4.431 4.550 -0.001 0.000 0.289 65 Y C 2.107 177.866 175.900 -0.234 0.000 1.152 65 Y CA 1.423 59.455 58.100 -0.113 0.000 1.258 65 Y CB -2.524 35.888 38.460 -0.080 0.000 0.979 65 Y HN -0.014 nan 8.280 nan 0.000 0.549 66 T N -2.713 111.459 114.554 -0.636 0.000 3.072 66 T HA -0.095 4.255 4.350 -0.001 0.000 0.266 66 T C 1.281 175.752 174.700 -0.382 0.000 1.127 66 T CA 1.111 62.890 62.100 -0.534 0.000 1.107 66 T CB -0.857 67.552 68.868 -0.766 0.000 0.910 66 T HN 0.592 nan 8.240 nan 0.000 0.513 67 T N -2.134 112.207 114.554 -0.356 0.000 3.129 67 T HA 0.396 4.745 4.350 -0.001 0.000 0.267 67 T C 1.247 175.811 174.700 -0.226 0.000 1.018 67 T CA -0.532 61.351 62.100 -0.361 0.000 0.903 67 T CB 0.214 68.817 68.868 -0.442 0.000 1.067 67 T HN 0.467 nan 8.240 nan 0.000 0.549 68 Q N 0.138 119.823 119.800 -0.192 0.000 2.599 68 Q HA 0.441 4.781 4.340 -0.001 0.000 0.229 68 Q C 0.326 176.245 176.000 -0.135 0.000 0.800 68 Q CA -0.167 55.556 55.803 -0.133 0.000 0.937 68 Q CB 0.275 28.957 28.738 -0.092 0.000 1.285 68 Q HN 0.398 nan 8.270 nan 0.000 0.600 69 M N 2.564 122.027 119.600 -0.229 0.000 2.251 69 M HA -0.040 4.440 4.480 -0.001 0.000 0.343 69 M C 0.717 176.964 176.300 -0.088 0.000 1.245 69 M CA 0.460 55.602 55.300 -0.263 0.000 1.061 69 M CB 0.551 32.746 32.600 -0.676 0.000 1.723 69 M HN 0.190 nan 8.290 nan 0.000 0.449 70 Q N 1.938 121.755 119.800 0.028 0.000 2.451 70 Q HA 0.092 4.432 4.340 -0.001 0.000 0.206 70 Q C 0.873 176.989 176.000 0.193 0.000 0.947 70 Q CA 0.196 56.054 55.803 0.092 0.000 0.937 70 Q CB -0.319 28.451 28.738 0.053 0.000 1.025 70 Q HN 0.941 nan 8.270 nan 0.000 0.511 71 G N 3.084 112.103 108.800 0.364 0.000 2.554 71 G HA2 0.054 4.013 3.960 -0.001 0.000 0.238 71 G HA3 0.054 4.013 3.960 -0.001 0.000 0.238 71 G C -1.403 173.623 174.900 0.210 0.000 1.259 71 G CA -0.762 44.527 45.100 0.316 0.000 0.843 71 G HN 0.026 nan 8.290 nan 0.000 0.582 72 P HA -0.125 nan 4.420 nan 0.000 0.222 72 P C 1.025 178.343 177.300 0.030 0.000 1.147 72 P CA 0.937 64.080 63.100 0.072 0.000 0.790 72 P CB 0.140 31.893 31.700 0.087 0.000 0.780 73 N N -1.213 117.435 118.700 -0.088 0.000 2.461 73 N HA -0.095 4.645 4.740 -0.001 0.000 0.188 73 N C 0.370 175.741 175.510 -0.232 0.000 1.134 73 N CA 0.244 53.210 53.050 -0.140 0.000 0.878 73 N CB -0.806 37.563 38.487 -0.197 0.000 0.972 73 N HN 0.276 nan 8.380 nan 0.000 0.456 74 Y N -0.450 119.895 120.300 0.075 0.000 2.631 74 Y HA 0.645 5.195 4.550 -0.000 0.000 0.328 74 Y C 0.615 176.434 175.900 -0.134 0.000 1.118 74 Y CA -1.421 56.629 58.100 -0.084 0.000 1.206 74 Y CB 1.251 39.684 38.460 -0.045 0.000 1.337 74 Y HN -0.019 nan 8.280 nan 0.000 0.515 75 A N -0.009 122.779 122.820 -0.053 0.000 2.911 75 A HA 0.579 4.899 4.320 -0.001 0.000 0.304 75 A C 1.080 178.528 177.584 -0.227 0.000 1.144 75 A CA 0.238 52.179 52.037 -0.160 0.000 0.988 75 A CB -0.922 17.933 19.000 -0.243 0.000 1.141 75 A HN 0.811 nan 8.150 nan 0.000 0.552 76 A N 0.253 122.998 122.820 -0.125 0.000 2.014 76 A HA 0.167 4.487 4.320 -0.001 0.000 0.218 76 A C 0.983 178.496 177.584 -0.118 0.000 1.163 76 A CA 1.239 53.192 52.037 -0.141 0.000 0.652 76 A CB -0.204 18.746 19.000 -0.083 0.000 0.808 76 A HN 0.636 nan 8.150 nan 0.000 0.449 77 D N -2.733 117.618 120.400 -0.082 0.000 2.494 77 D HA 0.346 4.986 4.640 -0.001 0.000 0.259 77 D C 0.671 176.928 176.300 -0.072 0.000 1.109 77 D CA -0.629 53.333 54.000 -0.064 0.000 1.040 77 D CB 0.337 41.119 40.800 -0.030 0.000 1.175 77 D HN -0.091 nan 8.370 nan 0.000 0.584 78 Q N -0.333 119.436 119.800 -0.053 0.000 2.119 78 Q HA -0.131 4.209 4.340 -0.001 0.000 0.201 78 Q C 2.049 178.027 176.000 -0.036 0.000 0.972 78 Q CA 1.707 57.482 55.803 -0.046 0.000 0.847 78 Q CB -0.183 28.535 28.738 -0.033 0.000 0.903 78 Q HN 0.573 nan 8.270 nan 0.000 0.433 79 R N -0.844 119.640 120.500 -0.027 0.000 2.083 79 R HA -0.132 4.207 4.340 -0.001 0.000 0.237 79 R C 1.997 178.283 176.300 -0.023 0.000 1.137 79 R CA 1.737 57.826 56.100 -0.019 0.000 0.951 79 R CB -0.819 29.476 30.300 -0.008 0.000 0.851 79 R HN 0.400 nan 8.270 nan 0.000 0.434 80 G N 0.938 109.721 108.800 -0.028 0.000 2.402 80 G HA2 -0.219 3.741 3.960 -0.001 0.000 0.216 80 G HA3 -0.219 3.741 3.960 -0.001 0.000 0.216 80 G C 1.322 176.201 174.900 -0.034 0.000 1.162 80 G CA 0.643 45.725 45.100 -0.031 0.000 0.777 80 G HN 0.337 nan 8.290 nan 0.000 0.539 81 K N 0.376 120.747 120.400 -0.049 0.000 2.097 81 K HA -0.078 4.242 4.320 -0.001 0.000 0.206 81 K C 2.071 178.680 176.600 0.015 0.000 1.049 81 K CA 1.383 57.669 56.287 -0.002 0.000 0.933 81 K CB -0.069 32.405 32.500 -0.043 0.000 0.717 81 K HN 0.165 nan 8.250 nan 0.000 0.442 82 D N 0.675 121.066 120.400 -0.015 0.000 2.144 82 D HA -0.108 4.532 4.640 -0.001 0.000 0.200 82 D C 1.782 178.054 176.300 -0.047 0.000 0.978 82 D CA 0.914 54.898 54.000 -0.026 0.000 0.833 82 D CB 0.049 40.832 40.800 -0.028 0.000 0.961 82 D HN 0.037 nan 8.370 nan 0.000 0.470 83 K N 0.617 120.992 120.400 -0.042 0.000 2.026 83 K HA -0.101 4.219 4.320 -0.001 0.000 0.208 83 K C 2.311 178.883 176.600 -0.047 0.000 1.048 83 K CA 0.390 56.643 56.287 -0.057 0.000 0.929 83 K CB -0.970 31.508 32.500 -0.035 0.000 0.713 83 K HN 0.212 nan 8.250 nan 0.000 0.439 84 C N 0.957 120.249 119.300 -0.014 0.000 2.432 84 C HA -0.035 4.425 4.460 -0.001 0.000 0.277 84 C C 2.860 177.829 174.990 -0.036 0.000 1.249 84 C CA 1.207 60.221 59.018 -0.007 0.000 1.725 84 C CB -0.949 26.800 27.740 0.015 0.000 2.028 84 C HN 0.537 nan 8.230 nan 0.000 0.477 85 A N 0.425 123.220 122.820 -0.041 0.000 1.933 85 A HA -0.195 4.124 4.320 -0.001 0.000 0.218 85 A C 2.383 179.912 177.584 -0.092 0.000 1.175 85 A CA 1.822 53.823 52.037 -0.060 0.000 0.628 85 A CB -0.804 18.172 19.000 -0.040 0.000 0.814 85 A HN 0.752 nan 8.150 nan 0.000 0.444 86 R N -0.248 120.161 120.500 -0.151 0.000 2.082 86 R HA -0.196 4.144 4.340 -0.001 0.000 0.234 86 R C 1.572 177.565 176.300 -0.512 0.000 1.136 86 R CA 2.091 57.991 56.100 -0.333 0.000 0.935 86 R CB -0.540 29.536 30.300 -0.374 0.000 0.842 86 R HN 0.424 nan 8.270 nan 0.000 0.430 87 D N 0.564 120.778 120.400 -0.310 0.000 2.116 87 D HA -0.188 4.451 4.640 -0.001 0.000 0.193 87 D C 1.941 178.370 176.300 0.214 0.000 0.998 87 D CA 1.576 55.540 54.000 -0.060 0.000 0.836 87 D CB -0.260 40.711 40.800 0.284 0.000 0.951 87 D HN 0.348 nan 8.370 nan 0.000 0.449 88 I N 0.559 121.234 120.570 0.176 0.000 2.286 88 I HA -0.162 4.007 4.170 -0.001 0.000 0.248 88 I C 2.463 178.689 176.117 0.183 0.000 1.115 88 I CA 1.226 62.646 61.300 0.200 0.000 1.392 88 I CB -0.411 37.614 38.000 0.042 0.000 1.065 88 I HN 0.034 nan 8.210 nan 0.000 0.418 89 G N 0.074 108.920 108.800 0.077 0.000 2.422 89 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.218 89 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.218 89 G C 1.477 176.502 174.900 0.209 0.000 1.146 89 G CA 0.442 45.598 45.100 0.093 0.000 0.769 89 G HN 0.211 nan 8.290 nan 0.000 0.547 90 Y N 0.038 120.376 120.300 0.062 0.000 2.128 90 Y HA -0.083 4.466 4.550 -0.001 0.000 0.284 90 Y C 2.606 178.486 175.900 -0.034 0.000 1.154 90 Y CA 0.299 58.389 58.100 -0.016 0.000 1.149 90 Y CB -1.207 37.227 38.460 -0.044 0.000 0.976 90 Y HN 0.279 nan 8.280 nan 0.000 0.505 91 Y N -0.900 119.513 120.300 0.188 0.000 2.145 91 Y HA -0.237 4.313 4.550 -0.001 0.000 0.286 91 Y C 2.485 178.430 175.900 0.075 0.000 1.145 91 Y CA 1.363 59.536 58.100 0.120 0.000 1.148 91 Y CB -0.772 37.770 38.460 0.138 0.000 0.981 91 Y HN 0.073 nan 8.280 nan 0.000 0.507 92 L N 0.543 121.904 121.223 0.231 0.000 2.017 92 L HA -0.180 4.160 4.340 -0.001 0.000 0.208 92 L C 2.462 179.333 176.870 0.002 0.000 1.073 92 L CA 1.785 56.700 54.840 0.125 0.000 0.745 92 L CB -0.752 41.373 42.059 0.110 0.000 0.894 92 L HN 0.109 nan 8.230 nan 0.000 0.432 93 R N -1.375 119.087 120.500 -0.063 0.000 2.096 93 R HA -0.168 4.171 4.340 -0.001 0.000 0.235 93 R C 2.091 178.060 176.300 -0.553 0.000 1.127 93 R CA 1.707 57.620 56.100 -0.312 0.000 0.968 93 R CB -0.116 30.003 30.300 -0.301 0.000 0.861 93 R HN 0.298 nan 8.270 nan 0.000 0.440 94 M N -0.048 119.376 119.600 -0.294 0.000 2.159 94 M HA -0.112 4.367 4.480 -0.001 0.000 0.263 94 M C 2.254 178.488 176.300 -0.109 0.000 1.063 94 M CA 1.137 56.333 55.300 -0.173 0.000 1.110 94 M CB -0.666 31.907 32.600 -0.045 0.000 1.374 94 M HN 0.069 nan 8.290 nan 0.000 0.411 95 V N 0.779 120.663 119.914 -0.050 0.000 2.343 95 V HA -0.273 3.846 4.120 -0.001 0.000 0.247 95 V C 2.675 178.731 176.094 -0.063 0.000 1.051 95 V CA 2.331 64.624 62.300 -0.011 0.000 1.036 95 V CB -1.517 30.373 31.823 0.111 0.000 0.654 95 V HN 0.623 nan 8.190 nan 0.000 0.451 96 T N -2.303 112.203 114.554 -0.080 0.000 2.788 96 T HA -0.247 4.103 4.350 -0.001 0.000 0.268 96 T C 1.877 176.599 174.700 0.038 0.000 1.044 96 T CA 1.648 63.726 62.100 -0.037 0.000 1.139 96 T CB -0.557 68.279 68.868 -0.054 0.000 0.867 96 T HN 0.384 nan 8.240 nan 0.000 0.454 97 Y N 1.235 121.501 120.300 -0.056 0.000 2.181 97 Y HA 0.002 4.551 4.550 -0.001 0.000 0.288 97 Y C 3.223 179.028 175.900 -0.157 0.000 1.146 97 Y CA -0.633 57.428 58.100 -0.066 0.000 1.164 97 Y CB -1.453 36.996 38.460 -0.017 0.000 0.982 97 Y HN 0.352 nan 8.280 nan 0.000 0.515 98 C N -0.294 118.919 119.300 -0.146 0.000 2.425 98 C HA -0.161 4.298 4.460 -0.001 0.000 0.277 98 C C 2.906 177.616 174.990 -0.466 0.000 1.280 98 C CA 0.660 59.345 59.018 -0.555 0.000 1.744 98 C CB -1.475 25.493 27.740 -1.288 0.000 1.989 98 C HN 0.475 nan 8.230 nan 0.000 0.491 99 L N 0.248 121.338 121.223 -0.223 0.000 2.056 99 L HA -0.134 4.206 4.340 -0.001 0.000 0.207 99 L C 2.410 179.307 176.870 0.044 0.000 1.078 99 L CA 1.494 56.366 54.840 0.054 0.000 0.749 99 L CB -0.489 41.630 42.059 0.099 0.000 0.901 99 L HN 0.347 nan 8.230 nan 0.000 0.433 100 I N -0.142 120.447 120.570 0.031 0.000 2.179 100 I HA -0.261 3.909 4.170 -0.001 0.000 0.242 100 I C 2.630 178.755 176.117 0.014 0.000 1.088 100 I CA 1.320 62.645 61.300 0.043 0.000 1.357 100 I CB -0.390 37.652 38.000 0.070 0.000 1.051 100 I HN 0.184 nan 8.210 nan 0.000 0.409 101 A N 0.137 122.946 122.820 -0.019 0.000 2.123 101 A HA 0.222 4.541 4.320 -0.001 0.000 0.214 101 A C 1.858 179.418 177.584 -0.040 0.000 1.152 101 A CA 0.879 52.890 52.037 -0.043 0.000 0.728 101 A CB -0.615 18.343 19.000 -0.070 0.000 0.814 101 A HN 0.589 nan 8.150 nan 0.000 0.464 102 G N -2.186 106.611 108.800 -0.005 0.000 2.182 102 G HA2 0.242 4.202 3.960 -0.001 0.000 0.248 102 G HA3 0.242 4.202 3.960 -0.001 0.000 0.248 102 G C 0.541 175.488 174.900 0.079 0.000 1.042 102 G CA 0.406 45.541 45.100 0.058 0.000 0.775 102 G HN 1.861 nan 8.290 nan 0.000 0.501 103 G N -2.469 106.348 108.800 0.029 0.000 2.576 103 G HA2 0.694 4.653 3.960 -0.001 0.000 0.290 103 G HA3 0.694 4.653 3.960 -0.001 0.000 0.290 103 G C 0.613 175.432 174.900 -0.135 0.000 1.442 103 G CA 0.807 45.920 45.100 0.023 0.000 0.792 103 G HN 1.279 nan 8.290 nan 0.000 0.491 104 T N -1.954 112.533 114.554 -0.112 0.000 3.072 104 T HA 0.125 4.475 4.350 -0.001 0.000 0.266 104 T C 2.446 177.046 174.700 -0.166 0.000 1.127 104 T CA 1.793 63.752 62.100 -0.235 0.000 1.107 104 T CB -0.259 68.292 68.868 -0.528 0.000 0.910 104 T HN 1.313 nan 8.240 nan 0.000 0.513 105 G N 3.046 111.757 108.800 -0.148 0.000 2.703 105 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.222 105 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.222 105 G C -0.505 174.264 174.900 -0.219 0.000 1.183 105 G CA 1.223 46.229 45.100 -0.156 0.000 0.775 105 G HN 0.472 nan 8.290 nan 0.000 0.615 106 P HA -0.132 nan 4.420 nan 0.000 0.215 106 P C 2.117 179.327 177.300 -0.149 0.000 1.157 106 P CA 1.499 64.482 63.100 -0.195 0.000 0.874 106 P CB -0.165 31.583 31.700 0.080 0.000 0.790 107 M N -0.783 118.788 119.600 -0.048 0.000 2.132 107 M HA -0.169 4.311 4.480 -0.001 0.000 0.263 107 M C 1.348 177.642 176.300 -0.010 0.000 1.065 107 M CA 1.904 57.211 55.300 0.011 0.000 1.122 107 M CB -0.478 32.168 32.600 0.077 0.000 1.365 107 M HN -0.177 nan 8.290 nan 0.000 0.411 108 D N 0.157 120.552 120.400 -0.009 0.000 2.104 108 D HA -0.233 4.407 4.640 -0.001 0.000 0.194 108 D C 1.789 178.030 176.300 -0.098 0.000 0.994 108 D CA 1.692 55.692 54.000 0.000 0.000 0.830 108 D CB -0.387 40.421 40.800 0.013 0.000 0.959 108 D HN 0.576 nan 8.370 nan 0.000 0.452 109 E N -0.775 119.276 120.200 -0.248 0.000 2.072 109 E HA -0.156 4.194 4.350 -0.001 0.000 0.190 109 E C 1.614 178.074 176.600 -0.233 0.000 0.982 109 E CA 0.769 56.971 56.400 -0.329 0.000 0.803 109 E CB 0.081 29.435 29.700 -0.578 0.000 0.755 109 E HN 0.287 nan 8.360 nan 0.000 0.453 110 Y N -0.603 119.668 120.300 -0.048 0.000 2.503 110 Y HA 0.162 4.711 4.550 -0.001 0.000 0.278 110 Y C 1.746 177.580 175.900 -0.110 0.000 1.111 110 Y CA 0.245 58.300 58.100 -0.076 0.000 1.270 110 Y CB 0.077 38.495 38.460 -0.071 0.000 1.063 110 Y HN 0.101 nan 8.280 nan 0.000 0.548 111 L N -1.735 119.495 121.223 0.012 0.000 2.666 111 L HA 0.194 4.533 4.340 -0.001 0.000 0.184 111 L C 1.812 178.631 176.870 -0.085 0.000 1.092 111 L CA 0.471 55.256 54.840 -0.092 0.000 0.857 111 L CB -0.218 41.708 42.059 -0.222 0.000 1.281 111 L HN -0.082 nan 8.230 nan 0.000 0.489 112 I N 1.607 122.145 120.570 -0.054 0.000 2.179 112 I HA -0.169 4.001 4.170 -0.001 0.000 0.242 112 I C 1.317 177.419 176.117 -0.024 0.000 1.088 112 I CA 0.758 62.039 61.300 -0.032 0.000 1.357 112 I CB -0.485 37.517 38.000 0.003 0.000 1.051 112 I HN 0.280 nan 8.210 nan 0.000 0.409 113 A N 1.282 124.090 122.820 -0.020 0.000 2.496 113 A HA 0.344 4.664 4.320 -0.001 0.000 0.278 113 A C 1.273 178.852 177.584 -0.009 0.000 1.137 113 A CA 0.841 52.869 52.037 -0.015 0.000 0.805 113 A CB -0.896 18.093 19.000 -0.020 0.000 1.077 113 A HN 0.778 nan 8.150 nan 0.000 0.513 114 G N 2.120 110.918 108.800 -0.005 0.000 2.213 114 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.226 114 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.226 114 G C 0.932 175.837 174.900 0.008 0.000 0.992 114 G CA 0.490 45.593 45.100 0.005 0.000 0.632 114 G HN 1.071 nan 8.290 nan 0.000 0.511 115 I N 2.059 122.625 120.570 -0.007 0.000 2.248 115 I HA -0.068 4.102 4.170 -0.001 0.000 0.248 115 I C 2.168 178.286 176.117 0.002 0.000 1.107 115 I CA 2.559 63.852 61.300 -0.012 0.000 1.373 115 I CB -0.153 37.827 38.000 -0.034 0.000 1.055 115 I HN 0.321 nan 8.210 nan 0.000 0.418 116 D N 0.230 120.630 120.400 -0.001 0.000 2.104 116 D HA -0.204 4.435 4.640 -0.001 0.000 0.194 116 D C 2.038 178.346 176.300 0.012 0.000 0.994 116 D CA 1.355 55.355 54.000 -0.000 0.000 0.830 116 D CB -0.167 40.629 40.800 -0.007 0.000 0.959 116 D HN 0.394 nan 8.370 nan 0.000 0.452 117 E N 0.433 120.645 120.200 0.020 0.000 2.150 117 E HA -0.051 4.299 4.350 -0.001 0.000 0.193 117 E C 2.252 178.892 176.600 0.067 0.000 0.985 117 E CA 0.249 56.665 56.400 0.028 0.000 0.814 117 E CB -0.150 29.566 29.700 0.026 0.000 0.752 117 E HN 0.375 nan 8.360 nan 0.000 0.466 118 I N 0.520 121.150 120.570 0.100 0.000 2.233 118 I HA -0.239 3.930 4.170 -0.001 0.000 0.243 118 I C 1.743 177.993 176.117 0.223 0.000 1.093 118 I CA 1.016 62.441 61.300 0.209 0.000 1.380 118 I CB -0.258 37.829 38.000 0.145 0.000 1.067 118 I HN 0.137 nan 8.210 nan 0.000 0.413 119 N N 0.372 119.137 118.700 0.109 0.000 2.166 119 N HA -0.221 4.519 4.740 -0.001 0.000 0.186 119 N C 1.996 177.540 175.510 0.057 0.000 1.019 119 N CA 0.851 53.952 53.050 0.084 0.000 0.856 119 N CB -0.077 38.423 38.487 0.022 0.000 0.993 119 N HN 0.261 nan 8.380 nan 0.000 0.426 120 R N 0.841 121.359 120.500 0.030 0.000 2.062 120 R HA -0.055 4.285 4.340 -0.001 0.000 0.229 120 R C 1.833 178.122 176.300 -0.017 0.000 1.128 120 R CA 1.631 57.729 56.100 -0.005 0.000 0.960 120 R CB -0.329 29.962 30.300 -0.015 0.000 0.855 120 R HN 0.058 nan 8.270 nan 0.000 0.432 121 T N 0.284 114.825 114.554 -0.023 0.000 2.720 121 T HA -0.124 4.226 4.350 -0.001 0.000 0.268 121 T C 1.041 175.578 174.700 -0.272 0.000 1.037 121 T CA 1.521 63.524 62.100 -0.161 0.000 1.144 121 T CB -0.193 68.545 68.868 -0.216 0.000 0.864 121 T HN 0.201 nan 8.240 nan 0.000 0.444 122 F N 0.886 120.836 119.950 0.000 0.000 2.693 122 F HA 0.291 4.818 4.527 -0.000 0.000 0.303 122 F C 0.832 176.624 175.800 -0.013 0.000 1.097 122 F CA -0.336 57.667 58.000 0.005 0.000 1.330 122 F CB -0.359 38.661 39.000 0.032 0.000 1.067 122 F HN 0.092 nan 8.300 nan 0.000 0.565 123 E N 1.086 121.335 120.200 0.081 0.000 2.297 123 E HA -0.217 4.132 4.350 -0.001 0.000 0.228 123 E C -0.728 175.854 176.600 -0.030 0.000 1.213 123 E CA 0.000 56.401 56.400 0.001 0.000 0.712 123 E CB -1.523 28.166 29.700 -0.018 0.000 1.202 123 E HN 0.358 nan 8.360 nan 0.000 0.376 124 L N 0.454 121.675 121.223 -0.004 0.000 2.307 124 L HA 0.370 4.710 4.340 -0.001 0.000 0.282 124 L C 0.682 177.287 176.870 -0.441 0.000 1.051 124 L CA -0.580 54.218 54.840 -0.071 0.000 0.804 124 L CB 1.745 43.972 42.059 0.281 0.000 1.197 124 L HN 0.016 nan 8.230 nan 0.000 0.431 125 S N 3.079 117.975 115.700 -1.339 0.000 2.489 125 S HA 0.311 4.780 4.470 -0.001 0.000 0.277 125 S C -1.693 172.541 174.600 -0.610 0.000 1.230 125 S CA -1.359 56.147 58.200 -1.157 0.000 1.053 125 S CB 1.245 63.329 63.200 -1.859 0.000 0.955 125 S HN 0.361 nan 8.310 nan 0.000 0.488 126 P HA -0.051 nan 4.420 nan 0.000 0.218 126 P C 1.384 178.672 177.300 -0.019 0.000 1.148 126 P CA 0.922 64.022 63.100 0.001 0.000 0.822 126 P CB 0.099 31.783 31.700 -0.026 0.000 0.784 127 S N -1.814 113.783 115.700 -0.171 0.000 2.400 127 S HA -0.163 4.306 4.470 -0.001 0.000 0.232 127 S C 1.473 176.046 174.600 -0.045 0.000 1.025 127 S CA 0.908 59.070 58.200 -0.063 0.000 0.993 127 S CB -0.831 62.346 63.200 -0.037 0.000 0.808 127 S HN 0.221 nan 8.310 nan 0.000 0.478 128 W N 0.980 122.023 121.300 -0.430 0.000 2.353 128 W HA -0.036 4.624 4.660 -0.001 0.000 0.319 128 W C 2.046 178.354 176.519 -0.352 0.000 1.207 128 W CA 0.282 57.288 57.345 -0.564 0.000 1.291 128 W CB -1.755 27.271 29.460 -0.723 0.000 1.159 128 W HN 0.385 nan 8.180 nan 0.000 0.478 129 Y N 0.140 120.484 120.300 0.073 0.000 2.207 129 Y HA -0.203 4.346 4.550 -0.001 0.000 0.287 129 Y C 2.529 178.352 175.900 -0.130 0.000 1.156 129 Y CA 1.456 59.483 58.100 -0.121 0.000 1.182 129 Y CB -1.335 36.979 38.460 -0.243 0.000 0.979 129 Y HN -0.135 nan 8.280 nan 0.000 0.521 130 I N -0.235 120.394 120.570 0.098 0.000 2.208 130 I HA -0.289 3.881 4.170 -0.001 0.000 0.245 130 I C 2.493 178.669 176.117 0.098 0.000 1.097 130 I CA 1.756 63.105 61.300 0.080 0.000 1.363 130 I CB -0.274 37.784 38.000 0.096 0.000 1.051 130 I HN 0.174 nan 8.210 nan 0.000 0.413 131 E N 1.525 121.818 120.200 0.154 0.000 2.077 131 E HA -0.208 4.142 4.350 -0.001 0.000 0.193 131 E C 2.075 178.738 176.600 0.104 0.000 0.989 131 E CA 1.772 58.271 56.400 0.166 0.000 0.800 131 E CB -0.202 29.683 29.700 0.307 0.000 0.746 131 E HN 0.414 nan 8.360 nan 0.000 0.452 132 A N 0.524 123.371 122.820 0.044 0.000 1.902 132 A HA -0.130 4.189 4.320 -0.001 0.000 0.217 132 A C 2.355 179.985 177.584 0.077 0.000 1.181 132 A CA 1.550 53.590 52.037 0.006 0.000 0.623 132 A CB -0.775 18.181 19.000 -0.072 0.000 0.818 132 A HN 0.350 nan 8.150 nan 0.000 0.443 133 L N -0.877 120.373 121.223 0.045 0.000 2.083 133 L HA -0.189 4.150 4.340 -0.001 0.000 0.209 133 L C 2.557 179.480 176.870 0.089 0.000 1.083 133 L CA 1.628 56.510 54.840 0.070 0.000 0.752 133 L CB -0.437 41.649 42.059 0.045 0.000 0.899 133 L HN 0.347 nan 8.230 nan 0.000 0.433 134 K N -0.819 119.631 120.400 0.083 0.000 2.097 134 K HA -0.220 4.100 4.320 -0.001 0.000 0.205 134 K C 2.134 178.757 176.600 0.038 0.000 1.050 134 K CA 1.523 57.844 56.287 0.056 0.000 0.938 134 K CB -0.290 32.246 32.500 0.060 0.000 0.718 134 K HN 0.169 nan 8.250 nan 0.000 0.442 135 Y N 1.787 122.073 120.300 -0.024 0.000 2.145 135 Y HA -0.205 4.345 4.550 -0.001 0.000 0.286 135 Y C 1.864 177.735 175.900 -0.050 0.000 1.145 135 Y CA 1.401 59.475 58.100 -0.042 0.000 1.148 135 Y CB -0.188 38.245 38.460 -0.046 0.000 0.981 135 Y HN -0.069 nan 8.280 nan 0.000 0.507 136 I N 0.342 120.999 120.570 0.146 0.000 2.264 136 I HA -0.348 3.822 4.170 -0.001 0.000 0.248 136 I C 2.548 178.602 176.117 -0.105 0.000 1.111 136 I CA 1.801 63.149 61.300 0.081 0.000 1.382 136 I CB -0.450 37.655 38.000 0.176 0.000 1.060 136 I HN 0.213 nan 8.210 nan 0.000 0.418 137 K N 1.086 121.422 120.400 -0.106 0.000 2.057 137 K HA -0.154 4.166 4.320 -0.001 0.000 0.207 137 K C 2.028 178.316 176.600 -0.520 0.000 1.049 137 K CA 1.539 57.687 56.287 -0.231 0.000 0.931 137 K CB -0.086 32.380 32.500 -0.056 0.000 0.714 137 K HN 0.314 nan 8.250 nan 0.000 0.440 138 A N 0.387 122.977 122.820 -0.383 0.000 2.208 138 A HA 0.021 4.340 4.320 -0.001 0.000 0.209 138 A C 1.014 178.332 177.584 -0.443 0.000 1.161 138 A CA 0.719 52.531 52.037 -0.375 0.000 0.782 138 A CB 0.025 18.856 19.000 -0.281 0.000 0.816 138 A HN 0.336 nan 8.150 nan 0.000 0.477 139 N N -0.960 117.423 118.700 -0.528 0.000 2.160 139 N HA 0.023 4.762 4.740 -0.001 0.000 0.226 139 N C 0.794 176.201 175.510 -0.172 0.000 1.256 139 N CA 0.283 53.096 53.050 -0.396 0.000 0.890 139 N CB 0.004 38.122 38.487 -0.615 0.000 1.116 139 N HN 0.883 nan 8.380 nan 0.000 0.517 140 H N -0.237 118.786 119.070 -0.078 0.000 2.524 140 H HA 0.106 4.662 4.556 -0.001 0.000 0.282 140 H C 1.248 176.567 175.328 -0.015 0.000 1.016 140 H CA 0.806 56.842 56.048 -0.020 0.000 1.270 140 H CB 0.087 29.854 29.762 0.007 0.000 1.394 140 H HN 0.086 nan 8.280 nan 0.000 0.568 141 G N 1.412 110.363 108.800 0.251 0.000 2.203 141 G HA2 -0.311 3.649 3.960 -0.001 0.000 0.263 141 G HA3 -0.311 3.649 3.960 -0.001 0.000 0.263 141 G C 0.146 175.155 174.900 0.183 0.000 1.012 141 G CA 0.612 45.813 45.100 0.169 0.000 0.749 141 G HN 0.370 nan 8.290 nan 0.000 0.512 142 L N 0.057 121.451 121.223 0.284 0.000 2.468 142 L HA 0.724 5.064 4.340 -0.001 0.000 0.254 142 L C 1.042 177.951 176.870 0.065 0.000 1.171 142 L CA 0.070 54.925 54.840 0.025 0.000 0.809 142 L CB 1.385 43.275 42.059 -0.281 0.000 1.155 142 L HN 0.519 nan 8.230 nan 0.000 0.473 157 D N 0.318 120.716 120.400 -0.004 0.000 2.178 157 D HA 0.003 4.642 4.640 -0.001 0.000 0.202 157 D C 2.671 178.961 176.300 -0.018 0.000 0.974 157 D CA 1.545 55.539 54.000 -0.010 0.000 0.841 157 D CB -0.379 40.420 40.800 -0.002 0.000 0.953 157 D HN 0.491 nan 8.370 nan 0.000 0.478 158 A N 1.415 124.224 122.820 -0.018 0.000 1.873 158 A HA -0.165 4.154 4.320 -0.001 0.000 0.218 158 A C 2.372 179.911 177.584 -0.074 0.000 1.193 158 A CA 2.629 54.645 52.037 -0.034 0.000 0.629 158 A CB -0.875 18.102 19.000 -0.038 0.000 0.826 158 A HN 0.256 nan 8.150 nan 0.000 0.447 159 A N -1.177 121.599 122.820 -0.073 0.000 1.877 159 A HA -0.107 4.212 4.320 -0.001 0.000 0.216 159 A C 2.332 179.902 177.584 -0.024 0.000 1.186 159 A CA 2.441 54.434 52.037 -0.073 0.000 0.620 159 A CB -1.423 17.595 19.000 0.030 0.000 0.822 159 A HN 0.464 nan 8.150 nan 0.000 0.443 160 T N -0.568 113.974 114.554 -0.020 0.000 2.684 160 T HA -0.166 4.183 4.350 -0.001 0.000 0.267 160 T C 1.876 176.527 174.700 -0.081 0.000 1.036 160 T CA 1.570 63.652 62.100 -0.031 0.000 1.148 160 T CB -0.232 68.617 68.868 -0.032 0.000 0.863 160 T HN 0.647 nan 8.240 nan 0.000 0.436 161 E N 0.576 120.718 120.200 -0.097 0.000 2.072 161 E HA -0.067 4.283 4.350 -0.001 0.000 0.191 161 E C 2.482 178.957 176.600 -0.209 0.000 0.985 161 E CA 0.852 57.136 56.400 -0.194 0.000 0.801 161 E CB -0.154 29.497 29.700 -0.081 0.000 0.750 161 E HN 0.464 nan 8.360 nan 0.000 0.452 162 A N 1.420 124.224 122.820 -0.027 0.000 1.902 162 A HA -0.190 4.130 4.320 -0.001 0.000 0.217 162 A C 1.887 179.530 177.584 0.100 0.000 1.181 162 A CA 1.454 53.544 52.037 0.088 0.000 0.623 162 A CB -0.512 18.463 19.000 -0.043 0.000 0.818 162 A HN 0.228 nan 8.150 nan 0.000 0.443 163 N N 0.439 119.178 118.700 0.065 0.000 2.244 163 N HA -0.133 4.606 4.740 -0.001 0.000 0.183 163 N C 2.083 177.618 175.510 0.042 0.000 1.016 163 N CA 1.643 54.760 53.050 0.111 0.000 0.866 163 N CB -0.395 38.160 38.487 0.113 0.000 0.980 163 N HN 0.665 nan 8.380 nan 0.000 0.430 164 S N 0.042 115.687 115.700 -0.092 0.000 2.382 164 S HA -0.129 4.340 4.470 -0.001 0.000 0.228 164 S C 1.843 176.388 174.600 -0.091 0.000 1.027 164 S CA 0.755 58.858 58.200 -0.163 0.000 0.991 164 S CB -0.572 62.412 63.200 -0.359 0.000 0.823 164 S HN 0.264 nan 8.310 nan 0.000 0.469 165 Y N 1.686 122.042 120.300 0.093 0.000 2.263 165 Y HA 0.289 4.838 4.550 -0.001 0.000 0.292 165 Y C 2.282 178.306 175.900 0.207 0.000 1.130 165 Y CA 0.087 58.265 58.100 0.130 0.000 1.179 165 Y CB -0.687 37.822 38.460 0.081 0.000 0.998 165 Y HN 0.211 nan 8.280 nan 0.000 0.532 166 L N -0.394 121.012 121.223 0.304 0.000 2.056 166 L HA -0.206 4.133 4.340 -0.001 0.000 0.207 166 L C 1.844 178.840 176.870 0.210 0.000 1.078 166 L CA 1.363 56.353 54.840 0.251 0.000 0.749 166 L CB -0.378 41.805 42.059 0.207 0.000 0.901 166 L HN 0.142 nan 8.230 nan 0.000 0.433 167 D N -1.231 119.276 120.400 0.179 0.000 2.224 167 D HA -0.195 4.445 4.640 -0.001 0.000 0.205 167 D C 1.862 178.269 176.300 0.177 0.000 0.965 167 D CA 0.923 55.008 54.000 0.142 0.000 0.852 167 D CB 0.024 40.885 40.800 0.102 0.000 0.947 167 D HN 0.296 nan 8.370 nan 0.000 0.494 168 Y N 1.925 122.288 120.300 0.104 0.000 2.145 168 Y HA -0.176 4.374 4.550 -0.001 0.000 0.286 168 Y C 2.287 178.262 175.900 0.126 0.000 1.145 168 Y CA 1.687 59.854 58.100 0.111 0.000 1.148 168 Y CB -0.401 38.152 38.460 0.155 0.000 0.981 168 Y HN -0.060 nan 8.280 nan 0.000 0.507 169 A N 0.484 123.438 122.820 0.223 0.000 1.902 169 A HA -0.186 4.133 4.320 -0.001 0.000 0.217 169 A C 2.334 179.970 177.584 0.087 0.000 1.181 169 A CA 2.033 54.174 52.037 0.174 0.000 0.623 169 A CB -1.195 18.015 19.000 0.350 0.000 0.818 169 A HN 0.578 nan 8.150 nan 0.000 0.443 170 I N 0.059 120.682 120.570 0.088 0.000 2.163 170 I HA -0.292 3.878 4.170 -0.001 0.000 0.243 170 I C 2.200 178.324 176.117 0.012 0.000 1.085 170 I CA 1.308 62.640 61.300 0.054 0.000 1.347 170 I CB -0.513 37.526 38.000 0.064 0.000 1.044 170 I HN 0.363 nan 8.210 nan 0.000 0.408 171 N N 1.114 119.803 118.700 -0.018 0.000 2.166 171 N HA -0.136 4.603 4.740 -0.001 0.000 0.186 171 N C 1.845 177.292 175.510 -0.105 0.000 1.019 171 N CA 1.615 54.631 53.050 -0.057 0.000 0.856 171 N CB -0.226 38.221 38.487 -0.067 0.000 0.993 171 N HN 0.349 nan 8.380 nan 0.000 0.426 172 A N 0.466 123.178 122.820 -0.180 0.000 2.121 172 A HA 0.021 4.341 4.320 -0.001 0.000 0.218 172 A C 2.004 179.549 177.584 -0.066 0.000 1.154 172 A CA 0.692 52.625 52.037 -0.174 0.000 0.679 172 A CB -0.266 18.587 19.000 -0.245 0.000 0.795 172 A HN 0.218 nan 8.150 nan 0.000 0.458 173 L N -0.242 120.966 121.223 -0.025 0.000 2.640 173 L HA 0.156 4.495 4.340 -0.001 0.000 0.230 173 L C 0.615 177.483 176.870 -0.003 0.000 1.123 173 L CA 0.309 55.150 54.840 0.002 0.000 0.900 173 L CB 0.113 42.193 42.059 0.035 0.000 1.146 173 L HN 0.487 nan 8.230 nan 0.000 0.484 174 S N 0.000 115.693 115.700 -0.011 0.000 2.498 174 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 174 S CA 0.000 58.197 58.200 -0.005 0.000 1.107 174 S CB 0.000 63.205 63.200 0.009 0.000 0.593 174 S HN 0.000 nan 8.310 nan 0.000 0.517