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_O 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 55.236 55.300 -0.107 0.000 0.988 1 M CB 0.000 32.533 32.600 -0.111 0.000 1.302 2 K N 3.390 123.731 120.400 -0.098 0.000 2.127 2 K HA 0.632 4.952 4.320 -0.000 0.000 0.261 2 K C -1.092 175.452 176.600 -0.094 0.000 1.129 2 K CA 0.443 56.678 56.287 -0.087 0.000 0.993 2 K CB 0.019 32.467 32.500 -0.086 0.000 1.410 2 K HN 0.678 nan 8.250 nan 0.000 0.380 3 T N 1.057 115.560 114.554 -0.085 0.000 2.916 3 T HA 0.408 4.758 4.350 -0.000 0.000 0.305 3 T C -2.182 172.468 174.700 -0.084 0.000 1.119 3 T CA -2.031 60.019 62.100 -0.084 0.000 1.008 3 T CB 1.686 70.500 68.868 -0.091 0.000 1.129 3 T HN 0.050 nan 8.240 nan 0.000 0.480 4 P HA -0.125 nan 4.420 nan 0.000 0.213 4 P C 1.824 179.053 177.300 -0.118 0.000 1.176 4 P CA 1.240 64.275 63.100 -0.109 0.000 0.919 4 P CB -0.072 31.541 31.700 -0.145 0.000 0.791 5 L N -1.642 119.495 121.223 -0.144 0.000 2.013 5 L HA -0.209 4.131 4.340 -0.000 0.000 0.212 5 L C 2.369 179.192 176.870 -0.079 0.000 1.073 5 L CA 2.158 56.927 54.840 -0.119 0.000 0.753 5 L CB -1.852 40.141 42.059 -0.110 0.000 0.890 5 L HN 0.075 nan 8.230 nan 0.000 0.432 6 T N -0.998 113.512 114.554 -0.073 0.000 2.821 6 T HA -0.135 4.215 4.350 -0.000 0.000 0.267 6 T C 1.842 176.507 174.700 -0.058 0.000 1.046 6 T CA 1.044 63.107 62.100 -0.062 0.000 1.139 6 T CB -0.097 68.732 68.868 -0.065 0.000 0.871 6 T HN 0.306 nan 8.240 nan 0.000 0.454 7 E N 1.082 121.245 120.200 -0.062 0.000 2.072 7 E HA -0.041 4.309 4.350 -0.000 0.000 0.191 7 E C 2.607 179.178 176.600 -0.049 0.000 0.985 7 E CA 1.052 57.421 56.400 -0.053 0.000 0.801 7 E CB -0.334 29.334 29.700 -0.052 0.000 0.750 7 E HN 0.487 nan 8.360 nan 0.000 0.452 8 A N 1.168 123.954 122.820 -0.056 0.000 1.865 8 A HA -0.159 4.161 4.320 -0.000 0.000 0.217 8 A C 2.621 180.178 177.584 -0.044 0.000 1.191 8 A CA 1.654 53.661 52.037 -0.051 0.000 0.623 8 A CB -0.835 18.127 19.000 -0.063 0.000 0.826 8 A HN 0.127 nan 8.150 nan 0.000 0.444 9 V N 0.061 119.946 119.914 -0.047 0.000 2.295 9 V HA -0.238 3.882 4.120 -0.000 0.000 0.246 9 V C 2.794 178.861 176.094 -0.046 0.000 1.049 9 V CA 2.386 64.659 62.300 -0.045 0.000 1.024 9 V CB -0.930 30.867 31.823 -0.044 0.000 0.648 9 V HN 0.567 nan 8.190 nan 0.000 0.447 10 S N -0.089 115.584 115.700 -0.044 0.000 2.382 10 S HA -0.115 4.355 4.470 -0.000 0.000 0.228 10 S C 1.859 176.438 174.600 -0.037 0.000 1.027 10 S CA 1.671 59.847 58.200 -0.041 0.000 0.991 10 S CB -0.342 62.835 63.200 -0.040 0.000 0.823 10 S HN 0.522 nan 8.310 nan 0.000 0.469 11 I N 1.594 122.143 120.570 -0.034 0.000 2.202 11 I HA -0.172 3.998 4.170 -0.000 0.000 0.242 11 I C 2.749 178.851 176.117 -0.026 0.000 1.091 11 I CA 1.079 62.362 61.300 -0.027 0.000 1.368 11 I CB -0.562 37.424 38.000 -0.024 0.000 1.058 11 I HN 0.262 nan 8.210 nan 0.000 0.410 12 A N 0.540 123.343 122.820 -0.029 0.000 1.877 12 A HA -0.305 4.015 4.320 -0.000 0.000 0.216 12 A C 2.016 179.574 177.584 -0.044 0.000 1.186 12 A CA 2.375 54.395 52.037 -0.028 0.000 0.620 12 A CB -0.770 18.213 19.000 -0.028 0.000 0.822 12 A HN 0.447 nan 8.150 nan 0.000 0.443 13 D N 0.059 120.425 120.400 -0.055 0.000 2.144 13 D HA -0.151 4.489 4.640 -0.000 0.000 0.199 13 D C 2.248 178.518 176.300 -0.051 0.000 0.984 13 D CA 1.983 55.943 54.000 -0.066 0.000 0.834 13 D CB -0.112 40.648 40.800 -0.065 0.000 0.955 13 D HN 0.484 nan 8.370 nan 0.000 0.465 14 S N -0.926 114.751 115.700 -0.038 0.000 2.447 14 S HA -0.134 4.336 4.470 -0.000 0.000 0.233 14 S C 1.686 176.271 174.600 -0.024 0.000 1.006 14 S CA 0.607 58.789 58.200 -0.030 0.000 0.957 14 S CB -0.358 62.827 63.200 -0.025 0.000 0.773 14 S HN 0.381 nan 8.310 nan 0.000 0.507 15 Q N 0.538 120.324 119.800 -0.024 0.000 2.319 15 Q HA 0.341 4.681 4.340 -0.000 0.000 0.202 15 Q C 1.121 177.112 176.000 -0.016 0.000 0.896 15 Q CA 0.151 55.945 55.803 -0.014 0.000 0.942 15 Q CB 0.182 28.916 28.738 -0.007 0.000 1.083 15 Q HN 0.720 nan 8.270 nan 0.000 0.510 16 G N 2.557 111.337 108.800 -0.034 0.000 2.225 16 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.267 16 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.267 16 G C -0.116 174.757 174.900 -0.044 0.000 1.024 16 G CA 0.657 45.729 45.100 -0.046 0.000 0.784 16 G HN 0.403 nan 8.290 nan 0.000 0.507 17 R N -1.620 118.857 120.500 -0.038 0.000 2.854 17 R HA 0.787 5.127 4.340 -0.000 0.000 0.271 17 R C -0.274 176.019 176.300 -0.012 0.000 0.996 17 R CA -1.246 54.864 56.100 0.018 0.000 0.961 17 R CB 1.110 31.452 30.300 0.069 0.000 1.182 17 R HN -0.026 nan 8.270 nan 0.000 0.479 18 F N 1.058 121.001 119.950 -0.011 0.000 2.490 18 F HA 0.172 4.699 4.527 -0.000 0.000 0.336 18 F C 0.963 176.753 175.800 -0.017 0.000 1.178 18 F CA -0.244 57.748 58.000 -0.013 0.000 1.301 18 F CB 0.379 39.372 39.000 -0.011 0.000 1.175 18 F HN 0.205 nan 8.300 nan 0.000 0.593 19 L N 1.890 123.213 121.223 0.166 0.000 2.461 19 L HA 0.223 4.563 4.340 -0.000 0.000 0.272 19 L C 0.433 177.352 176.870 0.081 0.000 1.197 19 L CA 0.017 54.905 54.840 0.079 0.000 0.836 19 L CB 0.399 42.483 42.059 0.042 0.000 1.105 19 L HN 0.817 nan 8.230 nan 0.000 0.477 20 S N -0.910 114.812 115.700 0.037 0.000 2.900 20 S HA 0.283 4.753 4.470 -0.000 0.000 0.320 20 S C 0.856 175.455 174.600 -0.001 0.000 1.130 20 S CA -0.077 58.137 58.200 0.024 0.000 0.863 20 S CB 1.168 64.385 63.200 0.028 0.000 1.295 20 S HN 0.636 nan 8.310 nan 0.000 0.596 21 S N 0.405 116.108 115.700 0.004 0.000 2.402 21 S HA -0.150 4.319 4.470 -0.000 0.000 0.233 21 S C 1.625 176.224 174.600 -0.002 0.000 1.030 21 S CA 1.986 60.190 58.200 0.006 0.000 1.003 21 S CB -1.654 61.565 63.200 0.031 0.000 0.813 21 S HN 0.743 nan 8.310 nan 0.000 0.477 22 T N 2.329 116.884 114.554 0.001 0.000 2.674 22 T HA -0.063 4.287 4.350 -0.000 0.000 0.265 22 T C 1.723 176.408 174.700 -0.025 0.000 1.039 22 T CA 1.881 63.980 62.100 -0.001 0.000 1.150 22 T CB -0.506 68.363 68.868 0.002 0.000 0.864 22 T HN 0.563 nan 8.240 nan 0.000 0.427 23 E N 0.755 120.934 120.200 -0.036 0.000 2.150 23 E HA 0.004 4.354 4.350 -0.000 0.000 0.193 23 E C 2.155 178.688 176.600 -0.112 0.000 0.985 23 E CA 0.489 56.853 56.400 -0.060 0.000 0.814 23 E CB -0.286 29.387 29.700 -0.045 0.000 0.752 23 E HN 0.377 nan 8.360 nan 0.000 0.466 24 I N 0.863 121.348 120.570 -0.142 0.000 2.226 24 I HA -0.275 3.895 4.170 -0.000 0.000 0.245 24 I C 2.062 177.916 176.117 -0.439 0.000 1.100 24 I CA 1.502 62.613 61.300 -0.315 0.000 1.374 24 I CB -0.892 36.933 38.000 -0.291 0.000 1.057 24 I HN 0.241 nan 8.210 nan 0.000 0.413 25 Q N 0.105 119.817 119.800 -0.146 0.000 2.167 25 Q HA -0.119 4.221 4.340 -0.000 0.000 0.202 25 Q C 2.429 178.452 176.000 0.038 0.000 0.970 25 Q CA 1.101 56.948 55.803 0.073 0.000 0.855 25 Q CB -0.035 28.781 28.738 0.130 0.000 0.911 25 Q HN 0.344 nan 8.270 nan 0.000 0.438 26 V N 0.909 120.796 119.914 -0.045 0.000 2.343 26 V HA -0.294 3.826 4.120 -0.000 0.000 0.247 26 V C 2.257 178.278 176.094 -0.121 0.000 1.051 26 V CA 1.892 64.154 62.300 -0.063 0.000 1.036 26 V CB -0.947 30.829 31.823 -0.078 0.000 0.654 26 V HN 0.405 nan 8.190 nan 0.000 0.451 27 A N -0.425 122.283 122.820 -0.187 0.000 1.902 27 A HA -0.172 4.148 4.320 -0.000 0.000 0.217 27 A C 2.034 179.546 177.584 -0.121 0.000 1.181 27 A CA 1.697 53.554 52.037 -0.300 0.000 0.623 27 A CB -0.678 18.224 19.000 -0.165 0.000 0.818 27 A HN 0.433 nan 8.150 nan 0.000 0.443 28 F N 0.492 120.473 119.950 0.052 0.000 2.095 28 F HA -0.082 4.445 4.527 -0.000 0.000 0.298 28 F C 2.670 178.497 175.800 0.045 0.000 1.104 28 F CA 0.768 58.836 58.000 0.112 0.000 1.232 28 F CB -1.304 37.742 39.000 0.077 0.000 0.987 28 F HN 0.263 nan 8.300 nan 0.000 0.475 29 G N -0.873 108.039 108.800 0.187 0.000 2.418 29 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.217 29 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.217 29 G C 1.800 176.706 174.900 0.010 0.000 1.158 29 G CA 0.996 46.144 45.100 0.080 0.000 0.771 29 G HN 0.190 nan 8.290 nan 0.000 0.545 30 R N 0.443 120.876 120.500 -0.112 0.000 2.070 30 R HA -0.009 4.331 4.340 -0.000 0.000 0.232 30 R C 2.211 178.430 176.300 -0.134 0.000 1.138 30 R CA 1.349 57.317 56.100 -0.220 0.000 0.936 30 R CB -1.169 28.838 30.300 -0.488 0.000 0.839 30 R HN 0.303 nan 8.270 nan 0.000 0.429 31 F N 0.884 120.879 119.950 0.076 0.000 2.333 31 F HA 0.018 4.545 4.527 -0.000 0.000 0.300 31 F C 2.432 178.274 175.800 0.070 0.000 1.083 31 F CA 1.153 59.198 58.000 0.076 0.000 1.395 31 F CB -0.535 38.526 39.000 0.102 0.000 1.056 31 F HN 0.123 nan 8.300 nan 0.000 0.529 32 R N 0.215 120.843 120.500 0.213 0.000 2.075 32 R HA -0.143 4.197 4.340 -0.000 0.000 0.226 32 R C 2.181 178.535 176.300 0.091 0.000 1.114 32 R CA 1.200 57.380 56.100 0.132 0.000 0.972 32 R CB -0.245 30.112 30.300 0.095 0.000 0.869 32 R HN 0.207 nan 8.270 nan 0.000 0.437 33 Q N 0.504 120.346 119.800 0.071 0.000 2.079 33 Q HA 0.006 4.346 4.340 -0.000 0.000 0.200 33 Q C 1.817 177.856 176.000 0.065 0.000 0.974 33 Q CA 1.994 57.827 55.803 0.050 0.000 0.840 33 Q CB -0.323 28.433 28.738 0.030 0.000 0.898 33 Q HN 0.392 nan 8.270 nan 0.000 0.430 34 A N 0.691 123.562 122.820 0.085 0.000 2.042 34 A HA -0.314 4.006 4.320 -0.000 0.000 0.222 34 A C 1.887 179.525 177.584 0.090 0.000 1.167 34 A CA 1.996 54.093 52.037 0.100 0.000 0.649 34 A CB -0.553 18.542 19.000 0.158 0.000 0.809 34 A HN 0.446 nan 8.150 nan 0.000 0.457 35 K N -0.625 119.826 120.400 0.086 0.000 2.057 35 K HA -0.045 4.275 4.320 -0.000 0.000 0.207 35 K C 2.308 178.937 176.600 0.049 0.000 1.049 35 K CA 1.224 57.550 56.287 0.065 0.000 0.931 35 K CB -0.283 32.251 32.500 0.058 0.000 0.714 35 K HN 0.474 nan 8.250 nan 0.000 0.440 36 A N 1.075 123.922 122.820 0.045 0.000 1.898 36 A HA 0.032 4.352 4.320 -0.000 0.000 0.214 36 A C 2.428 180.035 177.584 0.038 0.000 1.183 36 A CA 1.431 53.488 52.037 0.033 0.000 0.622 36 A CB -1.000 18.015 19.000 0.025 0.000 0.824 36 A HN 0.378 nan 8.150 nan 0.000 0.444 37 G N 0.206 109.038 108.800 0.052 0.000 2.421 37 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.216 37 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.216 37 G C 1.553 176.490 174.900 0.062 0.000 1.171 37 G CA 1.103 46.243 45.100 0.067 0.000 0.775 37 G HN 0.405 nan 8.290 nan 0.000 0.543 38 L N 0.233 121.493 121.223 0.061 0.000 2.042 38 L HA -0.080 4.260 4.340 -0.000 0.000 0.210 38 L C 2.905 179.804 176.870 0.047 0.000 1.076 38 L CA 1.123 55.997 54.840 0.058 0.000 0.749 38 L CB -0.297 41.798 42.059 0.059 0.000 0.893 38 L HN 0.156 nan 8.230 nan 0.000 0.432 39 E N 0.001 120.225 120.200 0.040 0.000 2.208 39 E HA -0.102 4.248 4.350 -0.000 0.000 0.193 39 E C 2.267 178.881 176.600 0.025 0.000 0.988 39 E CA 1.121 57.539 56.400 0.031 0.000 0.828 39 E CB -0.074 29.642 29.700 0.027 0.000 0.763 39 E HN 0.458 nan 8.360 nan 0.000 0.478 40 A N 1.411 124.244 122.820 0.022 0.000 1.930 40 A HA -0.004 4.316 4.320 -0.000 0.000 0.217 40 A C 2.395 179.989 177.584 0.016 0.000 1.175 40 A CA 1.636 53.676 52.037 0.004 0.000 0.627 40 A CB -0.401 18.598 19.000 -0.002 0.000 0.815 40 A HN 0.248 nan 8.150 nan 0.000 0.443 41 A N 1.208 124.050 122.820 0.037 0.000 1.877 41 A HA -0.188 4.132 4.320 -0.000 0.000 0.216 41 A C 2.103 179.712 177.584 0.041 0.000 1.186 41 A CA 2.008 54.072 52.037 0.045 0.000 0.620 41 A CB -0.537 18.501 19.000 0.063 0.000 0.822 41 A HN 0.700 nan 8.150 nan 0.000 0.443 42 K N -0.432 119.992 120.400 0.040 0.000 2.217 42 K HA 0.198 4.518 4.320 -0.000 0.000 0.202 42 K C 1.988 178.608 176.600 0.033 0.000 1.051 42 K CA 1.171 57.480 56.287 0.037 0.000 0.952 42 K CB -0.438 32.084 32.500 0.036 0.000 0.736 42 K HN 0.253 nan 8.250 nan 0.000 0.453 43 A N 2.351 125.188 122.820 0.028 0.000 1.858 43 A HA -0.077 4.243 4.320 -0.000 0.000 0.216 43 A C 2.254 179.859 177.584 0.035 0.000 1.190 43 A CA 1.351 53.405 52.037 0.028 0.000 0.617 43 A CB -0.790 18.221 19.000 0.018 0.000 0.827 43 A HN 0.280 nan 8.150 nan 0.000 0.443 44 L N -0.695 120.547 121.223 0.032 0.000 2.083 44 L HA -0.168 4.172 4.340 -0.000 0.000 0.209 44 L C 2.789 179.686 176.870 0.046 0.000 1.083 44 L CA 1.719 56.586 54.840 0.046 0.000 0.752 44 L CB -0.920 41.164 42.059 0.041 0.000 0.899 44 L HN 0.368 nan 8.230 nan 0.000 0.433 45 T N -0.771 113.806 114.554 0.038 0.000 2.746 45 T HA -0.185 4.165 4.350 -0.000 0.000 0.267 45 T C 2.091 176.813 174.700 0.037 0.000 1.039 45 T CA 1.736 63.857 62.100 0.036 0.000 1.142 45 T CB -0.251 68.640 68.868 0.038 0.000 0.866 45 T HN 0.544 nan 8.240 nan 0.000 0.444 46 S N 0.853 116.575 115.700 0.036 0.000 2.447 46 S HA 0.001 4.471 4.470 -0.000 0.000 0.233 46 S C 1.739 176.361 174.600 0.037 0.000 1.006 46 S CA 0.949 59.169 58.200 0.034 0.000 0.957 46 S CB -0.223 62.996 63.200 0.031 0.000 0.773 46 S HN 0.449 nan 8.310 nan 0.000 0.507 47 K N 0.332 120.758 120.400 0.045 0.000 2.358 47 K HA 0.474 4.794 4.320 -0.000 0.000 0.197 47 K C 1.891 178.526 176.600 0.058 0.000 1.025 47 K CA 0.445 56.763 56.287 0.052 0.000 1.104 47 K CB -0.238 32.298 32.500 0.061 0.000 0.855 47 K HN 0.370 nan 8.250 nan 0.000 0.531 48 A N 1.858 124.709 122.820 0.052 0.000 1.881 48 A HA -0.289 4.031 4.320 -0.000 0.000 0.219 48 A C 1.467 179.080 177.584 0.048 0.000 1.215 48 A CA 2.384 54.451 52.037 0.051 0.000 0.648 48 A CB -0.735 18.288 19.000 0.039 0.000 0.832 48 A HN 0.400 nan 8.150 nan 0.000 0.455 49 D N -0.774 119.648 120.400 0.038 0.000 2.103 49 D HA -0.146 4.494 4.640 -0.000 0.000 0.190 49 D C 2.318 178.639 176.300 0.035 0.000 0.997 49 D CA 1.788 55.806 54.000 0.030 0.000 0.833 49 D CB -0.645 40.170 40.800 0.024 0.000 0.961 49 D HN 0.423 nan 8.370 nan 0.000 0.447 50 S N -0.540 115.188 115.700 0.047 0.000 2.359 50 S HA -0.123 4.347 4.470 -0.000 0.000 0.224 50 S C 2.104 176.763 174.600 0.098 0.000 1.035 50 S CA 0.883 59.120 58.200 0.062 0.000 1.018 50 S CB -0.382 62.857 63.200 0.066 0.000 0.876 50 S HN 0.200 nan 8.310 nan 0.000 0.448 51 L N 0.718 122.013 121.223 0.120 0.000 2.083 51 L HA -0.066 4.274 4.340 -0.000 0.000 0.209 51 L C 2.386 179.334 176.870 0.130 0.000 1.083 51 L CA 1.196 56.150 54.840 0.189 0.000 0.752 51 L CB -0.509 41.646 42.059 0.160 0.000 0.899 51 L HN 0.381 nan 8.230 nan 0.000 0.433 52 I N -0.463 120.143 120.570 0.061 0.000 2.163 52 I HA -0.251 3.919 4.170 -0.000 0.000 0.240 52 I C 2.748 178.827 176.117 -0.063 0.000 1.081 52 I CA 1.590 62.896 61.300 0.009 0.000 1.353 52 I CB -0.363 37.644 38.000 0.012 0.000 1.054 52 I HN 0.303 nan 8.210 nan 0.000 0.407 53 S N 0.928 116.597 115.700 -0.052 0.000 2.402 53 S HA -0.063 4.407 4.470 -0.000 0.000 0.229 53 S C 2.140 176.632 174.600 -0.180 0.000 1.021 53 S CA 0.909 59.057 58.200 -0.087 0.000 0.974 53 S CB -1.195 61.982 63.200 -0.038 0.000 0.800 53 S HN 0.496 nan 8.310 nan 0.000 0.484 54 G N 1.709 110.403 108.800 -0.177 0.000 2.418 54 G HA2 0.071 4.031 3.960 -0.000 0.000 0.217 54 G HA3 0.071 4.031 3.960 -0.000 0.000 0.217 54 G C 1.651 175.934 174.900 -1.029 0.000 1.158 54 G CA 0.766 45.628 45.100 -0.397 0.000 0.771 54 G HN 0.727 nan 8.290 nan 0.000 0.545 55 A N 1.154 123.498 122.820 -0.794 0.000 1.898 55 A HA 0.302 4.622 4.320 -0.000 0.000 0.216 55 A C 2.810 180.063 177.584 -0.552 0.000 1.181 55 A CA 2.169 53.790 52.037 -0.693 0.000 0.620 55 A CB -0.765 18.157 19.000 -0.130 0.000 0.819 55 A HN 0.758 nan 8.150 nan 0.000 0.442 56 A N -1.137 121.397 122.820 -0.477 0.000 1.902 56 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 56 A C 2.113 179.093 177.584 -1.006 0.000 1.181 56 A CA 1.701 53.339 52.037 -0.664 0.000 0.623 56 A CB -0.471 18.270 19.000 -0.432 0.000 0.818 56 A HN 0.468 nan 8.150 nan 0.000 0.443 57 Q N -0.460 118.976 119.800 -0.607 0.000 2.124 57 Q HA -0.116 4.224 4.340 -0.000 0.000 0.202 57 Q C 2.404 178.163 176.000 -0.402 0.000 0.977 57 Q CA 1.604 57.175 55.803 -0.388 0.000 0.850 57 Q CB -0.830 27.779 28.738 -0.216 0.000 0.901 57 Q HN 0.665 nan 8.270 nan 0.000 0.429 58 A N 0.252 122.773 122.820 -0.499 0.000 1.940 58 A HA -0.128 4.192 4.320 -0.000 0.000 0.219 58 A C 2.414 179.827 177.584 -0.286 0.000 1.176 58 A CA 1.558 53.384 52.037 -0.352 0.000 0.631 58 A CB -0.531 18.246 19.000 -0.372 0.000 0.814 58 A HN 0.218 nan 8.150 nan 0.000 0.446 59 V N -1.277 118.406 119.914 -0.385 0.000 2.379 59 V HA -0.227 3.893 4.120 -0.000 0.000 0.245 59 V C 2.354 178.338 176.094 -0.183 0.000 1.044 59 V CA 1.706 63.855 62.300 -0.251 0.000 1.036 59 V CB -1.152 30.449 31.823 -0.370 0.000 0.664 59 V HN 0.647 nan 8.190 nan 0.000 0.453 60 Y N 0.997 121.172 120.300 -0.209 0.000 2.352 60 Y HA -0.110 4.440 4.550 -0.000 0.000 0.292 60 Y C 2.249 178.030 175.900 -0.199 0.000 1.136 60 Y CA 0.913 58.874 58.100 -0.232 0.000 1.227 60 Y CB -1.398 36.937 38.460 -0.207 0.000 0.991 60 Y HN 0.404 nan 8.280 nan 0.000 0.545 61 N N -0.397 118.263 118.700 -0.066 0.000 2.333 61 N HA -0.109 4.631 4.740 -0.000 0.000 0.178 61 N C 1.708 177.117 175.510 -0.169 0.000 1.018 61 N CA 0.565 53.557 53.050 -0.096 0.000 0.882 61 N CB -0.008 38.421 38.487 -0.097 0.000 0.984 61 N HN 0.045 nan 8.380 nan 0.000 0.434 62 K N 0.433 120.658 120.400 -0.292 0.000 2.186 62 K HA 0.094 4.414 4.320 -0.000 0.000 0.202 62 K C -0.609 175.562 176.600 -0.715 0.000 1.052 62 K CA 0.821 56.769 56.287 -0.565 0.000 0.965 62 K CB 0.286 32.290 32.500 -0.826 0.000 0.746 62 K HN 0.013 nan 8.250 nan 0.000 0.457 63 F N 1.089 120.956 119.950 -0.139 0.000 2.622 63 F HA 0.336 4.863 4.527 -0.000 0.000 0.338 63 F C -1.923 173.591 175.800 -0.476 0.000 1.334 63 F CA -2.356 55.461 58.000 -0.304 0.000 1.179 63 F CB 1.616 40.323 39.000 -0.489 0.000 1.471 63 F HN -0.053 nan 8.300 nan 0.000 0.576 64 P HA -0.238 nan 4.420 nan 0.000 0.223 64 P C 1.297 178.525 177.300 -0.120 0.000 1.144 64 P CA 1.504 64.548 63.100 -0.093 0.000 0.783 64 P CB -0.254 31.433 31.700 -0.021 0.000 0.771 65 Y N 0.170 120.462 120.300 -0.014 0.000 2.497 65 Y HA -0.052 4.498 4.550 -0.000 0.000 0.292 65 Y C 2.134 177.910 175.900 -0.206 0.000 1.137 65 Y CA 1.235 59.275 58.100 -0.100 0.000 1.285 65 Y CB -2.327 36.093 38.460 -0.067 0.000 0.991 65 Y HN -0.057 nan 8.280 nan 0.000 0.556 66 T N -2.718 111.481 114.554 -0.593 0.000 3.072 66 T HA -0.109 4.241 4.350 -0.000 0.000 0.266 66 T C 1.461 175.965 174.700 -0.326 0.000 1.127 66 T CA 1.098 62.935 62.100 -0.438 0.000 1.107 66 T CB -0.861 67.604 68.868 -0.671 0.000 0.910 66 T HN 0.607 nan 8.240 nan 0.000 0.513 67 T N -2.346 112.018 114.554 -0.316 0.000 3.060 67 T HA 0.186 4.536 4.350 -0.000 0.000 0.249 67 T C 1.701 176.275 174.700 -0.211 0.000 1.079 67 T CA 0.100 62.003 62.100 -0.329 0.000 1.013 67 T CB 0.248 68.935 68.868 -0.302 0.000 0.975 67 T HN 0.379 nan 8.240 nan 0.000 0.518 68 Q N 0.465 120.160 119.800 -0.174 0.000 2.586 68 Q HA 0.317 4.657 4.340 -0.000 0.000 0.243 68 Q C 0.617 176.534 176.000 -0.138 0.000 0.846 68 Q CA 0.024 55.751 55.803 -0.128 0.000 0.959 68 Q CB 0.202 28.887 28.738 -0.088 0.000 1.227 68 Q HN 0.498 nan 8.270 nan 0.000 0.611 69 M N 2.625 122.084 119.600 -0.235 0.000 2.250 69 M HA -0.036 4.444 4.480 -0.000 0.000 0.337 69 M C 0.189 176.408 176.300 -0.135 0.000 1.161 69 M CA 0.429 55.544 55.300 -0.309 0.000 1.088 69 M CB 0.400 32.532 32.600 -0.780 0.000 1.639 69 M HN 0.077 nan 8.290 nan 0.000 0.447 70 Q N 1.441 121.228 119.800 -0.023 0.000 2.340 70 Q HA 0.599 4.939 4.340 -0.000 0.000 0.249 70 Q C -0.298 175.836 176.000 0.223 0.000 0.957 70 Q CA 0.672 56.522 55.803 0.079 0.000 0.882 70 Q CB 1.334 30.103 28.738 0.051 0.000 1.235 70 Q HN 0.830 nan 8.270 nan 0.000 0.439 71 G N 3.048 111.986 108.800 0.231 0.000 2.351 71 G HA2 -0.007 3.953 3.960 -0.000 0.000 0.472 71 G HA3 -0.007 3.953 3.960 -0.000 0.000 0.472 71 G C -2.450 172.572 174.900 0.204 0.000 1.570 71 G CA -0.378 44.878 45.100 0.261 0.000 0.921 71 G HN 0.509 nan 8.290 nan 0.000 0.674 72 P HA -0.073 nan 4.420 nan 0.000 0.223 72 P C 1.290 178.641 177.300 0.085 0.000 1.151 72 P CA 1.244 64.407 63.100 0.105 0.000 0.787 72 P CB 0.067 31.835 31.700 0.112 0.000 0.788 73 N N -1.042 117.669 118.700 0.018 0.000 2.494 73 N HA -0.107 4.633 4.740 -0.000 0.000 0.182 73 N C 0.499 175.928 175.510 -0.135 0.000 1.076 73 N CA 0.333 53.352 53.050 -0.052 0.000 0.908 73 N CB -0.851 37.551 38.487 -0.140 0.000 0.967 73 N HN 0.252 nan 8.380 nan 0.000 0.449 74 Y N -0.104 120.279 120.300 0.138 0.000 2.545 74 Y HA 0.605 5.155 4.550 -0.000 0.000 0.324 74 Y C 0.782 176.640 175.900 -0.070 0.000 1.220 74 Y CA -1.177 56.925 58.100 0.003 0.000 1.290 74 Y CB 1.144 39.609 38.460 0.008 0.000 1.355 74 Y HN 0.013 nan 8.280 nan 0.000 0.516 75 A N 0.056 122.884 122.820 0.013 0.000 3.041 75 A HA 0.576 4.896 4.320 -0.000 0.000 0.307 75 A C 0.923 178.384 177.584 -0.205 0.000 1.116 75 A CA 0.186 52.147 52.037 -0.126 0.000 1.001 75 A CB -0.905 17.960 19.000 -0.225 0.000 1.112 75 A HN 0.778 nan 8.150 nan 0.000 0.556 76 A N 0.159 122.919 122.820 -0.100 0.000 2.169 76 A HA 0.293 4.613 4.320 -0.000 0.000 0.212 76 A C 0.775 178.299 177.584 -0.100 0.000 1.153 76 A CA 1.018 52.982 52.037 -0.121 0.000 0.756 76 A CB -0.167 18.789 19.000 -0.073 0.000 0.813 76 A HN 0.627 nan 8.150 nan 0.000 0.471 77 D N -3.123 117.232 120.400 -0.074 0.000 2.553 77 D HA 0.351 4.991 4.640 -0.000 0.000 0.249 77 D C 0.596 176.857 176.300 -0.065 0.000 1.062 77 D CA -0.657 53.309 54.000 -0.057 0.000 1.085 77 D CB 0.350 41.136 40.800 -0.023 0.000 1.350 77 D HN -0.139 nan 8.370 nan 0.000 0.575 78 Q N -0.259 119.513 119.800 -0.047 0.000 2.119 78 Q HA -0.099 4.241 4.340 -0.000 0.000 0.201 78 Q C 2.028 178.011 176.000 -0.029 0.000 0.972 78 Q CA 1.713 57.491 55.803 -0.042 0.000 0.847 78 Q CB -0.128 28.592 28.738 -0.030 0.000 0.903 78 Q HN 0.552 nan 8.270 nan 0.000 0.433 79 R N -0.858 119.631 120.500 -0.018 0.000 2.083 79 R HA -0.136 4.204 4.340 -0.000 0.000 0.237 79 R C 2.014 178.310 176.300 -0.006 0.000 1.137 79 R CA 1.747 57.842 56.100 -0.008 0.000 0.951 79 R CB -0.825 29.477 30.300 0.003 0.000 0.851 79 R HN 0.415 nan 8.270 nan 0.000 0.434 80 G N 0.825 109.621 108.800 -0.008 0.000 2.408 80 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.217 80 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.217 80 G C 1.296 176.191 174.900 -0.007 0.000 1.150 80 G CA 0.564 45.663 45.100 -0.002 0.000 0.776 80 G HN 0.331 nan 8.290 nan 0.000 0.542 81 K N 0.359 120.738 120.400 -0.036 0.000 2.057 81 K HA -0.064 4.256 4.320 -0.000 0.000 0.207 81 K C 2.036 178.655 176.600 0.032 0.000 1.049 81 K CA 1.311 57.597 56.287 -0.002 0.000 0.931 81 K CB -0.074 32.391 32.500 -0.060 0.000 0.714 81 K HN 0.150 nan 8.250 nan 0.000 0.440 82 D N 0.762 121.162 120.400 0.000 0.000 2.144 82 D HA -0.104 4.536 4.640 -0.000 0.000 0.200 82 D C 1.787 178.073 176.300 -0.024 0.000 0.978 82 D CA 0.900 54.893 54.000 -0.011 0.000 0.833 82 D CB 0.060 40.850 40.800 -0.017 0.000 0.961 82 D HN 0.022 nan 8.370 nan 0.000 0.470 83 K N 0.599 120.992 120.400 -0.013 0.000 2.057 83 K HA -0.093 4.227 4.320 -0.000 0.000 0.207 83 K C 2.294 178.895 176.600 0.001 0.000 1.049 83 K CA 0.355 56.632 56.287 -0.017 0.000 0.931 83 K CB -0.958 31.544 32.500 0.004 0.000 0.714 83 K HN 0.213 nan 8.250 nan 0.000 0.440 84 C N 0.989 120.311 119.300 0.037 0.000 2.436 84 C HA -0.041 4.419 4.460 -0.000 0.000 0.277 84 C C 2.844 177.839 174.990 0.008 0.000 1.241 84 C CA 1.292 60.339 59.018 0.049 0.000 1.721 84 C CB -0.962 26.828 27.740 0.083 0.000 2.043 84 C HN 0.538 nan 8.230 nan 0.000 0.472 85 A N 0.359 123.174 122.820 -0.007 0.000 1.972 85 A HA -0.189 4.131 4.320 -0.000 0.000 0.219 85 A C 2.383 179.918 177.584 -0.082 0.000 1.169 85 A CA 1.789 53.803 52.037 -0.039 0.000 0.635 85 A CB -0.788 18.197 19.000 -0.024 0.000 0.810 85 A HN 0.764 nan 8.150 nan 0.000 0.446 86 R N -0.193 120.225 120.500 -0.137 0.000 2.070 86 R HA -0.181 4.159 4.340 -0.000 0.000 0.232 86 R C 1.497 177.485 176.300 -0.521 0.000 1.138 86 R CA 2.012 57.911 56.100 -0.336 0.000 0.936 86 R CB -0.497 29.595 30.300 -0.348 0.000 0.839 86 R HN 0.421 nan 8.270 nan 0.000 0.429 87 D N 0.679 120.923 120.400 -0.259 0.000 2.116 87 D HA -0.187 4.453 4.640 -0.000 0.000 0.193 87 D C 1.961 178.408 176.300 0.245 0.000 0.998 87 D CA 1.546 55.553 54.000 0.011 0.000 0.836 87 D CB -0.290 40.734 40.800 0.373 0.000 0.951 87 D HN 0.346 nan 8.370 nan 0.000 0.449 88 I N 0.728 121.425 120.570 0.211 0.000 2.286 88 I HA -0.182 3.988 4.170 -0.000 0.000 0.248 88 I C 2.500 178.731 176.117 0.190 0.000 1.115 88 I CA 1.311 62.750 61.300 0.232 0.000 1.392 88 I CB -0.534 37.507 38.000 0.070 0.000 1.065 88 I HN 0.037 nan 8.210 nan 0.000 0.418 89 G N 0.188 109.023 108.800 0.058 0.000 2.422 89 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.218 89 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.218 89 G C 1.456 176.451 174.900 0.159 0.000 1.146 89 G CA 0.544 45.677 45.100 0.055 0.000 0.769 89 G HN 0.215 nan 8.290 nan 0.000 0.547 90 Y N -0.013 120.323 120.300 0.061 0.000 2.128 90 Y HA -0.080 4.470 4.550 -0.000 0.000 0.284 90 Y C 2.623 178.498 175.900 -0.041 0.000 1.154 90 Y CA 0.327 58.413 58.100 -0.023 0.000 1.149 90 Y CB -1.256 37.172 38.460 -0.054 0.000 0.976 90 Y HN 0.272 nan 8.280 nan 0.000 0.505 91 Y N -0.833 119.579 120.300 0.187 0.000 2.097 91 Y HA -0.258 4.292 4.550 -0.000 0.000 0.282 91 Y C 2.514 178.460 175.900 0.077 0.000 1.152 91 Y CA 1.530 59.705 58.100 0.124 0.000 1.136 91 Y CB -0.867 37.680 38.460 0.146 0.000 0.975 91 Y HN 0.089 nan 8.280 nan 0.000 0.498 92 L N 0.546 121.912 121.223 0.239 0.000 2.046 92 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 92 L C 2.454 179.330 176.870 0.010 0.000 1.077 92 L CA 1.791 56.711 54.840 0.132 0.000 0.747 92 L CB -0.749 41.380 42.059 0.116 0.000 0.896 92 L HN 0.118 nan 8.230 nan 0.000 0.432 93 R N -1.330 119.137 120.500 -0.055 0.000 2.083 93 R HA -0.178 4.162 4.340 -0.000 0.000 0.237 93 R C 2.157 178.136 176.300 -0.535 0.000 1.137 93 R CA 1.839 57.761 56.100 -0.296 0.000 0.951 93 R CB -0.179 29.948 30.300 -0.288 0.000 0.851 93 R HN 0.285 nan 8.270 nan 0.000 0.434 94 M N 0.057 119.478 119.600 -0.298 0.000 2.149 94 M HA -0.142 4.338 4.480 -0.000 0.000 0.261 94 M C 2.240 178.484 176.300 -0.094 0.000 1.064 94 M CA 1.273 56.472 55.300 -0.168 0.000 1.102 94 M CB -0.661 31.910 32.600 -0.048 0.000 1.369 94 M HN 0.105 nan 8.290 nan 0.000 0.408 95 V N 0.509 120.399 119.914 -0.040 0.000 2.427 95 V HA -0.241 3.879 4.120 -0.000 0.000 0.248 95 V C 2.621 178.695 176.094 -0.033 0.000 1.051 95 V CA 2.180 64.480 62.300 0.001 0.000 1.048 95 V CB -1.454 30.441 31.823 0.120 0.000 0.666 95 V HN 0.619 nan 8.190 nan 0.000 0.456 96 T N -2.335 112.190 114.554 -0.049 0.000 2.788 96 T HA -0.240 4.110 4.350 -0.000 0.000 0.268 96 T C 1.885 176.639 174.700 0.090 0.000 1.044 96 T CA 1.550 63.652 62.100 0.004 0.000 1.139 96 T CB -0.527 68.332 68.868 -0.016 0.000 0.867 96 T HN 0.376 nan 8.240 nan 0.000 0.454 97 Y N 1.226 121.501 120.300 -0.041 0.000 2.181 97 Y HA 0.014 4.564 4.550 -0.000 0.000 0.288 97 Y C 3.213 179.019 175.900 -0.156 0.000 1.146 97 Y CA -0.682 57.384 58.100 -0.057 0.000 1.164 97 Y CB -1.417 37.037 38.460 -0.009 0.000 0.982 97 Y HN 0.353 nan 8.280 nan 0.000 0.515 98 C N -0.334 118.880 119.300 -0.142 0.000 2.425 98 C HA -0.141 4.319 4.460 -0.000 0.000 0.277 98 C C 2.911 177.647 174.990 -0.422 0.000 1.280 98 C CA 0.569 59.264 59.018 -0.538 0.000 1.744 98 C CB -1.462 25.502 27.740 -1.294 0.000 1.989 98 C HN 0.462 nan 8.230 nan 0.000 0.491 99 L N 0.231 121.343 121.223 -0.185 0.000 2.093 99 L HA -0.113 4.227 4.340 -0.000 0.000 0.208 99 L C 2.382 179.286 176.870 0.057 0.000 1.085 99 L CA 1.436 56.323 54.840 0.079 0.000 0.755 99 L CB -0.430 41.700 42.059 0.118 0.000 0.904 99 L HN 0.353 nan 8.230 nan 0.000 0.435 100 I N -0.382 120.213 120.570 0.040 0.000 2.353 100 I HA -0.207 3.963 4.170 -0.000 0.000 0.248 100 I C 2.526 178.655 176.117 0.019 0.000 1.119 100 I CA 1.136 62.465 61.300 0.049 0.000 1.417 100 I CB -0.282 37.761 38.000 0.072 0.000 1.078 100 I HN 0.169 nan 8.210 nan 0.000 0.421 101 A N -0.011 122.798 122.820 -0.019 0.000 2.132 101 A HA 0.299 4.619 4.320 -0.000 0.000 0.213 101 A C 1.840 179.398 177.584 -0.044 0.000 1.154 101 A CA 0.797 52.807 52.037 -0.045 0.000 0.753 101 A CB -0.364 18.587 19.000 -0.082 0.000 0.826 101 A HN 0.534 nan 8.150 nan 0.000 0.469 102 G N -2.313 106.480 108.800 -0.012 0.000 2.136 102 G HA2 0.196 4.156 3.960 -0.000 0.000 0.242 102 G HA3 0.196 4.156 3.960 -0.000 0.000 0.242 102 G C 0.579 175.515 174.900 0.060 0.000 0.989 102 G CA 0.372 45.496 45.100 0.042 0.000 0.682 102 G HN 1.790 nan 8.290 nan 0.000 0.522 103 G N -2.371 106.423 108.800 -0.011 0.000 2.608 103 G HA2 0.701 4.661 3.960 -0.000 0.000 0.291 103 G HA3 0.701 4.661 3.960 -0.000 0.000 0.291 103 G C 0.603 175.392 174.900 -0.186 0.000 1.425 103 G CA 0.802 45.892 45.100 -0.017 0.000 0.787 103 G HN 1.229 nan 8.290 nan 0.000 0.484 104 T N -2.050 112.398 114.554 -0.177 0.000 3.148 104 T HA 0.186 4.536 4.350 -0.000 0.000 0.253 104 T C 2.301 176.870 174.700 -0.219 0.000 1.134 104 T CA 1.509 63.428 62.100 -0.302 0.000 1.051 104 T CB -0.030 68.462 68.868 -0.627 0.000 0.959 104 T HN 1.107 nan 8.240 nan 0.000 0.525 105 G N 2.951 111.636 108.800 -0.192 0.000 2.599 105 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.219 105 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.219 105 G C -0.571 174.170 174.900 -0.265 0.000 1.193 105 G CA 1.080 46.065 45.100 -0.191 0.000 0.778 105 G HN 0.473 nan 8.290 nan 0.000 0.589 106 P HA -0.099 nan 4.420 nan 0.000 0.215 106 P C 2.094 179.228 177.300 -0.277 0.000 1.153 106 P CA 1.317 64.212 63.100 -0.342 0.000 0.853 106 P CB -0.147 31.534 31.700 -0.033 0.000 0.788 107 M N -0.793 118.739 119.600 -0.114 0.000 2.175 107 M HA -0.156 4.324 4.480 -0.000 0.000 0.264 107 M C 1.277 177.558 176.300 -0.032 0.000 1.063 107 M CA 1.845 57.128 55.300 -0.028 0.000 1.119 107 M CB -0.405 32.224 32.600 0.048 0.000 1.377 107 M HN -0.177 nan 8.290 nan 0.000 0.415 108 D N 0.170 120.545 120.400 -0.041 0.000 2.097 108 D HA -0.218 4.422 4.640 -0.000 0.000 0.195 108 D C 1.782 178.029 176.300 -0.089 0.000 0.989 108 D CA 1.587 55.581 54.000 -0.010 0.000 0.827 108 D CB -0.319 40.478 40.800 -0.006 0.000 0.966 108 D HN 0.566 nan 8.370 nan 0.000 0.456 109 E N -0.826 119.237 120.200 -0.228 0.000 2.072 109 E HA -0.142 4.208 4.350 -0.000 0.000 0.190 109 E C 1.580 178.105 176.600 -0.125 0.000 0.982 109 E CA 0.668 56.916 56.400 -0.253 0.000 0.803 109 E CB 0.122 29.556 29.700 -0.442 0.000 0.755 109 E HN 0.269 nan 8.360 nan 0.000 0.453 110 Y N -0.681 119.590 120.300 -0.047 0.000 2.503 110 Y HA 0.163 4.713 4.550 -0.000 0.000 0.278 110 Y C 1.758 177.588 175.900 -0.118 0.000 1.111 110 Y CA 0.241 58.295 58.100 -0.077 0.000 1.270 110 Y CB 0.079 38.502 38.460 -0.062 0.000 1.063 110 Y HN 0.091 nan 8.280 nan 0.000 0.548 111 L N -2.062 119.165 121.223 0.007 0.000 2.713 111 L HA 0.127 4.467 4.340 -0.000 0.000 0.223 111 L C 1.673 178.492 176.870 -0.085 0.000 1.040 111 L CA 0.294 55.076 54.840 -0.097 0.000 0.894 111 L CB 0.056 41.980 42.059 -0.226 0.000 1.361 111 L HN -0.154 nan 8.230 nan 0.000 0.490 112 I N 1.697 122.242 120.570 -0.041 0.000 2.163 112 I HA -0.073 4.097 4.170 -0.000 0.000 0.240 112 I C 1.563 177.671 176.117 -0.016 0.000 1.081 112 I CA 0.996 62.286 61.300 -0.018 0.000 1.353 112 I CB -1.579 36.438 38.000 0.029 0.000 1.054 112 I HN 0.221 nan 8.210 nan 0.000 0.407 113 A N 0.956 123.770 122.820 -0.011 0.000 2.526 113 A HA 0.344 4.664 4.320 -0.000 0.000 0.267 113 A C 1.471 179.051 177.584 -0.007 0.000 1.095 113 A CA 0.889 52.921 52.037 -0.008 0.000 0.775 113 A CB -0.849 18.146 19.000 -0.009 0.000 1.036 113 A HN 0.872 nan 8.150 nan 0.000 0.510 114 G N 2.046 110.844 108.800 -0.005 0.000 2.175 114 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.244 114 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.244 114 G C 0.858 175.759 174.900 0.003 0.000 0.982 114 G CA 0.575 45.676 45.100 0.002 0.000 0.641 114 G HN 1.261 nan 8.290 nan 0.000 0.527 115 I N 1.571 122.134 120.570 -0.011 0.000 2.361 115 I HA -0.020 4.150 4.170 -0.000 0.000 0.251 115 I C 2.118 178.232 176.117 -0.006 0.000 1.133 115 I CA 2.345 63.635 61.300 -0.018 0.000 1.413 115 I CB -0.159 37.820 38.000 -0.035 0.000 1.073 115 I HN 0.335 nan 8.210 nan 0.000 0.424 116 D N 0.241 120.637 120.400 -0.007 0.000 2.097 116 D HA -0.207 4.433 4.640 -0.000 0.000 0.195 116 D C 1.941 178.242 176.300 0.002 0.000 0.989 116 D CA 1.355 55.350 54.000 -0.008 0.000 0.827 116 D CB -0.081 40.711 40.800 -0.013 0.000 0.966 116 D HN 0.370 nan 8.370 nan 0.000 0.456 117 E N 0.782 120.987 120.200 0.010 0.000 2.077 117 E HA -0.096 4.254 4.350 -0.000 0.000 0.193 117 E C 2.273 178.903 176.600 0.050 0.000 0.989 117 E CA 0.358 56.767 56.400 0.016 0.000 0.800 117 E CB -0.262 29.450 29.700 0.019 0.000 0.746 117 E HN 0.365 nan 8.360 nan 0.000 0.452 118 I N 0.631 121.256 120.570 0.092 0.000 2.179 118 I HA -0.296 3.874 4.170 -0.000 0.000 0.242 118 I C 1.764 178.015 176.117 0.223 0.000 1.088 118 I CA 1.256 62.681 61.300 0.208 0.000 1.357 118 I CB -0.331 37.755 38.000 0.144 0.000 1.051 118 I HN 0.156 nan 8.210 nan 0.000 0.409 119 N N 0.231 118.992 118.700 0.101 0.000 2.166 119 N HA -0.210 4.530 4.740 -0.000 0.000 0.186 119 N C 1.997 177.519 175.510 0.020 0.000 1.019 119 N CA 0.720 53.809 53.050 0.065 0.000 0.856 119 N CB -0.102 38.388 38.487 0.005 0.000 0.993 119 N HN 0.291 nan 8.380 nan 0.000 0.426 120 R N 0.828 121.326 120.500 -0.003 0.000 2.073 120 R HA -0.030 4.310 4.340 -0.000 0.000 0.229 120 R C 1.634 177.889 176.300 -0.074 0.000 1.120 120 R CA 1.423 57.497 56.100 -0.042 0.000 0.967 120 R CB -0.191 30.083 30.300 -0.043 0.000 0.862 120 R HN 0.061 nan 8.270 nan 0.000 0.436 121 T N 0.169 114.663 114.554 -0.100 0.000 2.821 121 T HA -0.063 4.287 4.350 -0.000 0.000 0.267 121 T C 0.773 175.184 174.700 -0.482 0.000 1.046 121 T CA 1.229 63.150 62.100 -0.299 0.000 1.139 121 T CB -0.099 68.530 68.868 -0.398 0.000 0.871 121 T HN 0.189 nan 8.240 nan 0.000 0.454 122 F N 1.089 121.033 119.950 -0.011 0.000 2.641 122 F HA 0.311 4.838 4.527 -0.000 0.000 0.302 122 F C 0.619 176.400 175.800 -0.032 0.000 1.098 122 F CA -0.570 57.428 58.000 -0.004 0.000 1.318 122 F CB -0.333 38.682 39.000 0.026 0.000 1.035 122 F HN 0.070 nan 8.300 nan 0.000 0.551 123 E N 1.261 121.476 120.200 0.026 0.000 2.228 123 E HA -0.226 4.124 4.350 -0.000 0.000 0.213 123 E C -0.741 175.786 176.600 -0.122 0.000 1.282 123 E CA 0.128 56.495 56.400 -0.056 0.000 0.707 123 E CB -1.753 27.912 29.700 -0.059 0.000 1.150 123 E HN 0.399 nan 8.360 nan 0.000 0.362 124 L N 0.739 121.898 121.223 -0.106 0.000 2.296 124 L HA 0.332 4.672 4.340 -0.000 0.000 0.286 124 L C 0.658 177.213 176.870 -0.525 0.000 1.023 124 L CA -0.622 54.076 54.840 -0.236 0.000 0.812 124 L CB 1.791 43.965 42.059 0.192 0.000 1.223 124 L HN 0.034 nan 8.230 nan 0.000 0.421 125 S N 3.690 118.574 115.700 -1.360 0.000 2.474 125 S HA 0.273 4.743 4.470 -0.000 0.000 0.276 125 S C -1.586 172.674 174.600 -0.566 0.000 1.227 125 S CA -1.253 56.301 58.200 -1.076 0.000 1.050 125 S CB 1.113 63.355 63.200 -1.597 0.000 0.939 125 S HN 0.378 nan 8.310 nan 0.000 0.490 126 P HA -0.086 nan 4.420 nan 0.000 0.217 126 P C 1.378 178.704 177.300 0.043 0.000 1.148 126 P CA 1.079 64.192 63.100 0.021 0.000 0.828 126 P CB 0.065 31.754 31.700 -0.019 0.000 0.783 127 S N -1.965 113.676 115.700 -0.099 0.000 2.400 127 S HA -0.166 4.304 4.470 -0.000 0.000 0.232 127 S C 1.468 176.152 174.600 0.140 0.000 1.025 127 S CA 0.929 59.138 58.200 0.014 0.000 0.993 127 S CB -0.877 62.298 63.200 -0.040 0.000 0.808 127 S HN 0.239 nan 8.310 nan 0.000 0.478 128 W N 0.910 122.067 121.300 -0.238 0.000 2.355 128 W HA 0.004 4.664 4.660 -0.000 0.000 0.309 128 W C 1.955 178.332 176.519 -0.238 0.000 1.206 128 W CA 0.137 57.304 57.345 -0.297 0.000 1.284 128 W CB -1.614 27.542 29.460 -0.506 0.000 1.145 128 W HN 0.402 nan 8.180 nan 0.000 0.502 129 Y N -0.106 120.279 120.300 0.141 0.000 2.293 129 Y HA -0.118 4.432 4.550 -0.000 0.000 0.291 129 Y C 2.465 178.310 175.900 -0.092 0.000 1.137 129 Y CA 1.116 59.169 58.100 -0.078 0.000 1.202 129 Y CB -1.167 37.163 38.460 -0.216 0.000 0.990 129 Y HN -0.164 nan 8.280 nan 0.000 0.537 130 I N -0.105 120.550 120.570 0.141 0.000 2.264 130 I HA -0.283 3.887 4.170 -0.000 0.000 0.248 130 I C 2.430 178.615 176.117 0.114 0.000 1.111 130 I CA 1.708 63.073 61.300 0.108 0.000 1.382 130 I CB -0.197 37.879 38.000 0.127 0.000 1.060 130 I HN 0.171 nan 8.210 nan 0.000 0.418 131 E N 1.404 121.706 120.200 0.169 0.000 2.106 131 E HA -0.168 4.182 4.350 -0.000 0.000 0.192 131 E C 2.091 178.735 176.600 0.075 0.000 0.984 131 E CA 1.530 58.008 56.400 0.131 0.000 0.806 131 E CB -0.134 29.674 29.700 0.179 0.000 0.750 131 E HN 0.405 nan 8.360 nan 0.000 0.458 132 A N 0.400 123.237 122.820 0.027 0.000 1.933 132 A HA -0.102 4.218 4.320 -0.000 0.000 0.218 132 A C 2.262 179.891 177.584 0.075 0.000 1.175 132 A CA 1.332 53.367 52.037 -0.004 0.000 0.628 132 A CB -0.650 18.303 19.000 -0.079 0.000 0.814 132 A HN 0.343 nan 8.150 nan 0.000 0.444 133 L N -0.820 120.429 121.223 0.043 0.000 2.093 133 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 133 L C 2.550 179.476 176.870 0.092 0.000 1.085 133 L CA 1.516 56.398 54.840 0.069 0.000 0.755 133 L CB -0.393 41.691 42.059 0.043 0.000 0.904 133 L HN 0.332 nan 8.230 nan 0.000 0.435 134 K N -0.763 119.686 120.400 0.083 0.000 2.057 134 K HA -0.230 4.090 4.320 -0.000 0.000 0.207 134 K C 2.137 178.762 176.600 0.042 0.000 1.049 134 K CA 1.641 57.963 56.287 0.058 0.000 0.931 134 K CB -0.353 32.179 32.500 0.054 0.000 0.714 134 K HN 0.172 nan 8.250 nan 0.000 0.440 135 Y N 1.905 122.186 120.300 -0.032 0.000 2.097 135 Y HA -0.234 4.316 4.550 -0.000 0.000 0.282 135 Y C 1.920 177.791 175.900 -0.049 0.000 1.152 135 Y CA 1.470 59.540 58.100 -0.050 0.000 1.136 135 Y CB -0.223 38.201 38.460 -0.060 0.000 0.975 135 Y HN -0.066 nan 8.280 nan 0.000 0.498 136 I N 0.318 120.960 120.570 0.120 0.000 2.208 136 I HA -0.365 3.805 4.170 -0.000 0.000 0.245 136 I C 2.381 178.450 176.117 -0.080 0.000 1.097 136 I CA 1.731 63.070 61.300 0.064 0.000 1.363 136 I CB -0.451 37.658 38.000 0.181 0.000 1.051 136 I HN 0.242 nan 8.210 nan 0.000 0.413 137 K N 0.794 121.160 120.400 -0.058 0.000 2.032 137 K HA -0.158 4.162 4.320 -0.000 0.000 0.209 137 K C 2.079 178.400 176.600 -0.465 0.000 1.048 137 K CA 1.661 57.862 56.287 -0.143 0.000 0.927 137 K CB -0.258 32.229 32.500 -0.021 0.000 0.712 137 K HN 0.323 nan 8.250 nan 0.000 0.441 138 A N 0.878 123.485 122.820 -0.356 0.000 2.206 138 A HA -0.031 4.289 4.320 -0.000 0.000 0.211 138 A C 1.217 178.526 177.584 -0.458 0.000 1.158 138 A CA 0.921 52.736 52.037 -0.370 0.000 0.761 138 A CB -0.008 18.825 19.000 -0.279 0.000 0.801 138 A HN 0.260 nan 8.150 nan 0.000 0.473 139 N N -1.280 117.090 118.700 -0.551 0.000 2.143 139 N HA 0.006 4.746 4.740 -0.000 0.000 0.222 139 N C 0.998 176.372 175.510 -0.226 0.000 1.264 139 N CA 0.406 53.196 53.050 -0.433 0.000 0.897 139 N CB -0.037 38.063 38.487 -0.645 0.000 1.092 139 N HN 0.877 nan 8.380 nan 0.000 0.516 140 H N 0.205 119.223 119.070 -0.087 0.000 2.491 140 H HA 0.050 4.606 4.556 -0.000 0.000 0.290 140 H C 1.202 176.518 175.328 -0.020 0.000 1.050 140 H CA 1.047 57.079 56.048 -0.026 0.000 1.309 140 H CB -0.016 29.748 29.762 0.003 0.000 1.392 140 H HN 0.102 nan 8.280 nan 0.000 0.554 141 G N 1.368 110.245 108.800 0.129 0.000 2.203 141 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.263 141 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.263 141 G C 0.138 175.159 174.900 0.203 0.000 1.012 141 G CA 0.543 45.719 45.100 0.126 0.000 0.749 141 G HN 0.377 nan 8.290 nan 0.000 0.512 142 L N 0.362 121.827 121.223 0.403 0.000 2.466 142 L HA 0.640 4.980 4.340 -0.000 0.000 0.257 142 L C 1.129 178.064 176.870 0.107 0.000 1.189 142 L CA 0.175 55.089 54.840 0.123 0.000 0.813 142 L CB 1.327 43.305 42.059 -0.134 0.000 1.118 142 L HN 0.484 nan 8.230 nan 0.000 0.471 157 D N 0.491 120.890 120.400 -0.001 0.000 2.178 157 D HA 0.012 4.652 4.640 -0.000 0.000 0.201 157 D C 2.621 178.911 176.300 -0.016 0.000 0.980 157 D CA 1.673 55.668 54.000 -0.008 0.000 0.842 157 D CB -0.357 40.443 40.800 -0.001 0.000 0.948 157 D HN 0.498 nan 8.370 nan 0.000 0.472 158 A N 1.092 123.904 122.820 -0.013 0.000 1.865 158 A HA -0.097 4.223 4.320 -0.000 0.000 0.217 158 A C 2.340 179.883 177.584 -0.069 0.000 1.191 158 A CA 2.417 54.437 52.037 -0.029 0.000 0.623 158 A CB -0.874 18.110 19.000 -0.027 0.000 0.826 158 A HN 0.245 nan 8.150 nan 0.000 0.444 159 A N -1.071 121.717 122.820 -0.055 0.000 1.877 159 A HA -0.095 4.225 4.320 -0.000 0.000 0.216 159 A C 2.324 179.894 177.584 -0.023 0.000 1.186 159 A CA 2.390 54.399 52.037 -0.046 0.000 0.620 159 A CB -1.389 17.652 19.000 0.068 0.000 0.822 159 A HN 0.452 nan 8.150 nan 0.000 0.443 160 T N -0.528 114.013 114.554 -0.022 0.000 2.684 160 T HA -0.175 4.175 4.350 -0.000 0.000 0.267 160 T C 1.877 176.521 174.700 -0.095 0.000 1.036 160 T CA 1.590 63.667 62.100 -0.037 0.000 1.148 160 T CB -0.246 68.601 68.868 -0.034 0.000 0.863 160 T HN 0.654 nan 8.240 nan 0.000 0.436 161 E N 0.622 120.753 120.200 -0.116 0.000 2.047 161 E HA -0.098 4.252 4.350 -0.000 0.000 0.191 161 E C 2.499 178.932 176.600 -0.279 0.000 0.987 161 E CA 0.904 57.165 56.400 -0.232 0.000 0.799 161 E CB -0.185 29.449 29.700 -0.109 0.000 0.752 161 E HN 0.460 nan 8.360 nan 0.000 0.449 162 A N 1.482 124.252 122.820 -0.083 0.000 1.908 162 A HA -0.224 4.096 4.320 -0.000 0.000 0.218 162 A C 1.886 179.492 177.584 0.038 0.000 1.181 162 A CA 1.710 53.759 52.037 0.019 0.000 0.627 162 A CB -0.614 18.305 19.000 -0.136 0.000 0.818 162 A HN 0.247 nan 8.150 nan 0.000 0.445 163 N N 0.387 119.097 118.700 0.017 0.000 2.244 163 N HA -0.130 4.610 4.740 -0.000 0.000 0.183 163 N C 2.042 177.561 175.510 0.016 0.000 1.016 163 N CA 1.641 54.736 53.050 0.075 0.000 0.866 163 N CB -0.457 38.083 38.487 0.087 0.000 0.980 163 N HN 0.676 nan 8.380 nan 0.000 0.430 164 S N -0.096 115.528 115.700 -0.126 0.000 2.382 164 S HA -0.120 4.350 4.470 -0.000 0.000 0.228 164 S C 1.816 176.361 174.600 -0.092 0.000 1.027 164 S CA 0.706 58.800 58.200 -0.176 0.000 0.991 164 S CB -0.512 62.471 63.200 -0.361 0.000 0.823 164 S HN 0.254 nan 8.310 nan 0.000 0.469 165 Y N 1.661 122.020 120.300 0.098 0.000 2.243 165 Y HA 0.293 4.843 4.550 -0.000 0.000 0.293 165 Y C 2.353 178.380 175.900 0.212 0.000 1.124 165 Y CA 0.014 58.198 58.100 0.140 0.000 1.159 165 Y CB -0.865 37.647 38.460 0.085 0.000 1.008 165 Y HN 0.191 nan 8.280 nan 0.000 0.527 166 L N -0.220 121.187 121.223 0.307 0.000 2.042 166 L HA -0.247 4.093 4.340 -0.000 0.000 0.210 166 L C 1.909 178.904 176.870 0.208 0.000 1.076 166 L CA 1.544 56.534 54.840 0.250 0.000 0.749 166 L CB -0.428 41.754 42.059 0.205 0.000 0.893 166 L HN 0.176 nan 8.230 nan 0.000 0.432 167 D N -1.380 119.125 120.400 0.175 0.000 2.224 167 D HA -0.199 4.441 4.640 -0.000 0.000 0.205 167 D C 1.859 178.261 176.300 0.170 0.000 0.965 167 D CA 0.922 55.005 54.000 0.137 0.000 0.852 167 D CB 0.015 40.873 40.800 0.098 0.000 0.947 167 D HN 0.316 nan 8.370 nan 0.000 0.494 168 Y N 1.818 122.182 120.300 0.107 0.000 2.145 168 Y HA -0.156 4.394 4.550 -0.000 0.000 0.286 168 Y C 2.265 178.241 175.900 0.127 0.000 1.145 168 Y CA 1.646 59.815 58.100 0.115 0.000 1.148 168 Y CB -0.363 38.194 38.460 0.162 0.000 0.981 168 Y HN -0.062 nan 8.280 nan 0.000 0.507 169 A N 0.327 123.266 122.820 0.198 0.000 1.902 169 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 169 A C 2.312 179.938 177.584 0.070 0.000 1.181 169 A CA 1.945 54.073 52.037 0.152 0.000 0.623 169 A CB -1.133 18.074 19.000 0.346 0.000 0.818 169 A HN 0.576 nan 8.150 nan 0.000 0.443 170 I N -0.045 120.570 120.570 0.075 0.000 2.226 170 I HA -0.250 3.920 4.170 -0.000 0.000 0.245 170 I C 2.170 178.292 176.117 0.008 0.000 1.100 170 I CA 1.081 62.411 61.300 0.049 0.000 1.374 170 I CB -0.404 37.633 38.000 0.063 0.000 1.057 170 I HN 0.336 nan 8.210 nan 0.000 0.413 171 N N 1.024 119.708 118.700 -0.026 0.000 2.166 171 N HA -0.123 4.617 4.740 -0.000 0.000 0.186 171 N C 1.885 177.334 175.510 -0.102 0.000 1.019 171 N CA 1.547 54.563 53.050 -0.057 0.000 0.856 171 N CB -0.162 38.287 38.487 -0.064 0.000 0.993 171 N HN 0.343 nan 8.380 nan 0.000 0.426 172 A N 0.781 123.495 122.820 -0.176 0.000 1.969 172 A HA -0.003 4.317 4.320 -0.000 0.000 0.218 172 A C 2.096 179.642 177.584 -0.064 0.000 1.169 172 A CA 0.771 52.710 52.037 -0.163 0.000 0.635 172 A CB -0.415 18.448 19.000 -0.228 0.000 0.810 172 A HN 0.220 nan 8.150 nan 0.000 0.445 173 L N 0.217 121.425 121.223 -0.024 0.000 2.591 173 L HA 0.099 4.439 4.340 -0.000 0.000 0.228 173 L C 0.767 177.638 176.870 0.002 0.000 1.133 173 L CA 0.322 55.165 54.840 0.006 0.000 0.880 173 L CB -0.195 41.891 42.059 0.045 0.000 1.033 173 L HN 0.519 nan 8.230 nan 0.000 0.450 174 S N 0.000 115.696 115.700 -0.007 0.000 2.498 174 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 174 S CA 0.000 58.200 58.200 -0.001 0.000 1.107 174 S CB 0.000 63.209 63.200 0.015 0.000 0.593 174 S HN 0.000 nan 8.310 nan 0.000 0.517