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_I 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 0.000 176.247 176.300 -0.088 0.000 1.140 1 M CA 0.000 55.241 55.300 -0.099 0.000 0.988 1 M CB 0.000 32.524 32.600 -0.126 0.000 1.302 2 K N 3.413 123.758 120.400 -0.092 0.000 2.220 2 K HA 0.494 4.818 4.320 0.006 0.000 0.283 2 K C -1.199 175.348 176.600 -0.089 0.000 1.098 2 K CA 0.400 56.638 56.287 -0.081 0.000 0.928 2 K CB 0.363 32.817 32.500 -0.076 0.000 1.214 2 K HN 0.644 nan 8.250 nan 0.000 0.442 3 T N 1.404 115.911 114.554 -0.080 0.000 2.932 3 T HA 0.305 4.659 4.350 0.006 0.000 0.318 3 T C -2.337 172.314 174.700 -0.080 0.000 1.265 3 T CA -1.744 60.309 62.100 -0.079 0.000 1.036 3 T CB 1.573 70.387 68.868 -0.089 0.000 1.209 3 T HN 0.140 nan 8.240 nan 0.000 0.484 4 P HA -0.148 nan 4.420 nan 0.000 0.214 4 P C 1.813 179.047 177.300 -0.110 0.000 1.172 4 P CA 1.300 64.339 63.100 -0.100 0.000 0.925 4 P CB -0.043 31.578 31.700 -0.131 0.000 0.793 5 L N -1.708 119.431 121.223 -0.141 0.000 2.012 5 L HA -0.195 4.149 4.340 0.006 0.000 0.210 5 L C 2.402 179.225 176.870 -0.079 0.000 1.073 5 L CA 2.173 56.941 54.840 -0.119 0.000 0.748 5 L CB -1.821 40.162 42.059 -0.127 0.000 0.891 5 L HN 0.073 nan 8.230 nan 0.000 0.431 6 T N -0.795 113.714 114.554 -0.075 0.000 2.788 6 T HA -0.174 4.180 4.350 0.006 0.000 0.268 6 T C 1.784 176.450 174.700 -0.057 0.000 1.044 6 T CA 1.284 63.347 62.100 -0.062 0.000 1.139 6 T CB -0.127 68.701 68.868 -0.066 0.000 0.867 6 T HN 0.375 nan 8.240 nan 0.000 0.454 7 E N 0.631 120.796 120.200 -0.059 0.000 2.158 7 E HA 0.048 4.402 4.350 0.006 0.000 0.191 7 E C 2.567 179.140 176.600 -0.045 0.000 0.982 7 E CA 0.660 57.031 56.400 -0.049 0.000 0.823 7 E CB -0.121 29.551 29.700 -0.047 0.000 0.766 7 E HN 0.465 nan 8.360 nan 0.000 0.468 8 A N 1.111 123.901 122.820 -0.051 0.000 1.877 8 A HA -0.149 4.175 4.320 0.006 0.000 0.216 8 A C 2.504 180.065 177.584 -0.039 0.000 1.186 8 A CA 1.234 53.244 52.037 -0.045 0.000 0.620 8 A CB -0.704 18.262 19.000 -0.056 0.000 0.822 8 A HN 0.099 nan 8.150 nan 0.000 0.443 9 V N -0.136 119.753 119.914 -0.042 0.000 2.307 9 V HA -0.217 3.907 4.120 0.006 0.000 0.245 9 V C 2.809 178.877 176.094 -0.042 0.000 1.045 9 V CA 2.328 64.603 62.300 -0.041 0.000 1.024 9 V CB -0.888 30.911 31.823 -0.041 0.000 0.651 9 V HN 0.564 nan 8.190 nan 0.000 0.449 10 S N -0.012 115.663 115.700 -0.042 0.000 2.374 10 S HA -0.172 4.302 4.470 0.006 0.000 0.227 10 S C 1.851 176.431 174.600 -0.035 0.000 1.037 10 S CA 1.855 60.031 58.200 -0.039 0.000 1.024 10 S CB -0.386 62.791 63.200 -0.039 0.000 0.861 10 S HN 0.515 nan 8.310 nan 0.000 0.456 11 I N 1.403 121.955 120.570 -0.032 0.000 2.252 11 I HA -0.159 4.015 4.170 0.006 0.000 0.245 11 I C 2.682 178.784 176.117 -0.025 0.000 1.102 11 I CA 1.039 62.324 61.300 -0.025 0.000 1.385 11 I CB -0.485 37.502 38.000 -0.022 0.000 1.064 11 I HN 0.265 nan 8.210 nan 0.000 0.414 12 A N 0.385 123.189 122.820 -0.027 0.000 1.930 12 A HA -0.278 4.046 4.320 0.006 0.000 0.217 12 A C 1.994 179.553 177.584 -0.042 0.000 1.175 12 A CA 2.218 54.239 52.037 -0.026 0.000 0.627 12 A CB -0.638 18.348 19.000 -0.024 0.000 0.815 12 A HN 0.430 nan 8.150 nan 0.000 0.443 13 D N 0.081 120.450 120.400 -0.052 0.000 2.144 13 D HA -0.142 4.501 4.640 0.006 0.000 0.200 13 D C 2.259 178.529 176.300 -0.049 0.000 0.978 13 D CA 1.860 55.823 54.000 -0.063 0.000 0.833 13 D CB -0.084 40.679 40.800 -0.062 0.000 0.961 13 D HN 0.471 nan 8.370 nan 0.000 0.470 14 S N -0.807 114.871 115.700 -0.037 0.000 2.447 14 S HA -0.159 4.314 4.470 0.006 0.000 0.233 14 S C 1.713 176.299 174.600 -0.023 0.000 1.006 14 S CA 0.712 58.895 58.200 -0.028 0.000 0.957 14 S CB -0.399 62.787 63.200 -0.023 0.000 0.773 14 S HN 0.382 nan 8.310 nan 0.000 0.507 15 Q N 0.530 120.316 119.800 -0.022 0.000 2.319 15 Q HA 0.347 4.690 4.340 0.006 0.000 0.202 15 Q C 1.152 177.142 176.000 -0.016 0.000 0.896 15 Q CA 0.165 55.960 55.803 -0.014 0.000 0.942 15 Q CB 0.152 28.886 28.738 -0.006 0.000 1.083 15 Q HN 0.719 nan 8.270 nan 0.000 0.510 16 G N 2.535 111.315 108.800 -0.034 0.000 2.221 16 G HA2 -0.329 3.635 3.960 0.006 0.000 0.265 16 G HA3 -0.329 3.635 3.960 0.006 0.000 0.265 16 G C -0.117 174.754 174.900 -0.048 0.000 1.041 16 G CA 0.645 45.716 45.100 -0.048 0.000 0.807 16 G HN 0.397 nan 8.290 nan 0.000 0.502 17 R N -1.645 118.831 120.500 -0.039 0.000 2.892 17 R HA 0.803 5.147 4.340 0.006 0.000 0.265 17 R C -0.252 176.040 176.300 -0.013 0.000 1.025 17 R CA -1.223 54.887 56.100 0.018 0.000 0.982 17 R CB 1.082 31.424 30.300 0.070 0.000 1.185 17 R HN -0.021 nan 8.270 nan 0.000 0.484 18 F N 0.865 120.808 119.950 -0.011 0.000 2.440 18 F HA 0.204 4.733 4.527 0.004 0.000 0.323 18 F C 0.967 176.758 175.800 -0.016 0.000 1.192 18 F CA -0.325 57.667 58.000 -0.013 0.000 1.252 18 F CB 0.374 39.367 39.000 -0.011 0.000 1.214 18 F HN 0.200 nan 8.300 nan 0.000 0.578 19 L N 1.543 122.869 121.223 0.173 0.000 2.467 19 L HA 0.259 4.603 4.340 0.006 0.000 0.270 19 L C 0.427 177.347 176.870 0.083 0.000 1.205 19 L CA 0.035 54.924 54.840 0.082 0.000 0.828 19 L CB 0.527 42.614 42.059 0.046 0.000 1.101 19 L HN 0.828 nan 8.230 nan 0.000 0.479 20 S N -1.132 114.591 115.700 0.037 0.000 2.851 20 S HA 0.277 4.750 4.470 0.006 0.000 0.313 20 S C 0.841 175.439 174.600 -0.003 0.000 1.163 20 S CA -0.063 58.151 58.200 0.022 0.000 0.850 20 S CB 1.123 64.340 63.200 0.027 0.000 1.245 20 S HN 0.641 nan 8.310 nan 0.000 0.558 21 S N 0.488 116.188 115.700 0.001 0.000 2.407 21 S HA -0.167 4.306 4.470 0.006 0.000 0.235 21 S C 1.664 176.260 174.600 -0.006 0.000 1.036 21 S CA 2.122 60.322 58.200 0.000 0.000 1.013 21 S CB -1.756 61.459 63.200 0.024 0.000 0.820 21 S HN 0.764 nan 8.310 nan 0.000 0.476 22 T N 2.335 116.889 114.554 -0.000 0.000 2.674 22 T HA -0.072 4.281 4.350 0.006 0.000 0.265 22 T C 1.752 176.439 174.700 -0.022 0.000 1.039 22 T CA 1.896 63.995 62.100 -0.001 0.000 1.150 22 T CB -0.523 68.347 68.868 0.003 0.000 0.864 22 T HN 0.577 nan 8.240 nan 0.000 0.427 23 E N 0.730 120.910 120.200 -0.033 0.000 2.150 23 E HA 0.045 4.398 4.350 0.006 0.000 0.193 23 E C 2.067 178.606 176.600 -0.102 0.000 0.985 23 E CA 0.553 56.922 56.400 -0.052 0.000 0.814 23 E CB -0.358 29.319 29.700 -0.038 0.000 0.752 23 E HN 0.487 nan 8.360 nan 0.000 0.466 24 I N 0.747 121.234 120.570 -0.139 0.000 2.361 24 I HA -0.305 3.869 4.170 0.006 0.000 0.251 24 I C 2.065 177.909 176.117 -0.456 0.000 1.133 24 I CA 1.198 62.310 61.300 -0.313 0.000 1.413 24 I CB -0.221 37.590 38.000 -0.315 0.000 1.073 24 I HN 0.176 nan 8.210 nan 0.000 0.424 25 Q N -0.044 119.656 119.800 -0.167 0.000 2.123 25 Q HA -0.120 4.224 4.340 0.006 0.000 0.199 25 Q C 2.420 178.446 176.000 0.042 0.000 0.966 25 Q CA 1.106 56.935 55.803 0.044 0.000 0.845 25 Q CB -0.024 28.782 28.738 0.113 0.000 0.907 25 Q HN 0.347 nan 8.270 nan 0.000 0.439 26 V N 1.117 121.014 119.914 -0.029 0.000 2.287 26 V HA -0.321 3.802 4.120 0.006 0.000 0.248 26 V C 2.290 178.343 176.094 -0.068 0.000 1.053 26 V CA 1.973 64.250 62.300 -0.037 0.000 1.027 26 V CB -0.988 30.799 31.823 -0.060 0.000 0.646 26 V HN 0.425 nan 8.190 nan 0.000 0.447 27 A N -0.436 122.314 122.820 -0.117 0.000 1.908 27 A HA -0.207 4.116 4.320 0.006 0.000 0.218 27 A C 2.045 179.677 177.584 0.080 0.000 1.181 27 A CA 1.906 53.854 52.037 -0.147 0.000 0.627 27 A CB -0.730 18.255 19.000 -0.026 0.000 0.818 27 A HN 0.445 nan 8.150 nan 0.000 0.445 28 F N 0.457 120.482 119.950 0.126 0.000 2.126 28 F HA -0.087 4.441 4.527 0.002 0.000 0.299 28 F C 2.639 178.488 175.800 0.082 0.000 1.096 28 F CA 0.658 58.746 58.000 0.146 0.000 1.255 28 F CB -1.311 37.743 39.000 0.090 0.000 0.997 28 F HN 0.266 nan 8.300 nan 0.000 0.479 29 G N -0.849 108.079 108.800 0.212 0.000 2.402 29 G HA2 -0.289 3.675 3.960 0.006 0.000 0.216 29 G HA3 -0.289 3.675 3.960 0.006 0.000 0.216 29 G C 1.799 176.718 174.900 0.032 0.000 1.162 29 G CA 0.925 46.083 45.100 0.098 0.000 0.777 29 G HN 0.215 nan 8.290 nan 0.000 0.539 30 R N 0.175 120.631 120.500 -0.073 0.000 2.062 30 R HA 0.028 4.372 4.340 0.006 0.000 0.231 30 R C 2.224 178.442 176.300 -0.137 0.000 1.136 30 R CA 1.307 57.293 56.100 -0.190 0.000 0.948 30 R CB -1.012 29.033 30.300 -0.425 0.000 0.845 30 R HN 0.306 nan 8.270 nan 0.000 0.430 31 F N 1.078 121.075 119.950 0.079 0.000 2.171 31 F HA -0.023 4.507 4.527 0.005 0.000 0.300 31 F C 2.517 178.358 175.800 0.068 0.000 1.090 31 F CA 1.648 59.695 58.000 0.078 0.000 1.293 31 F CB -0.666 38.397 39.000 0.105 0.000 1.013 31 F HN 0.125 nan 8.300 nan 0.000 0.486 32 R N 0.542 121.183 120.500 0.234 0.000 2.073 32 R HA -0.228 4.115 4.340 0.006 0.000 0.234 32 R C 2.211 178.567 176.300 0.094 0.000 1.134 32 R CA 1.871 58.053 56.100 0.137 0.000 0.952 32 R CB -0.515 29.844 30.300 0.099 0.000 0.850 32 R HN 0.241 nan 8.270 nan 0.000 0.433 33 Q N 0.536 120.379 119.800 0.072 0.000 2.124 33 Q HA -0.042 4.301 4.340 0.006 0.000 0.202 33 Q C 1.891 177.926 176.000 0.059 0.000 0.977 33 Q CA 2.039 57.870 55.803 0.048 0.000 0.850 33 Q CB -0.342 28.412 28.738 0.027 0.000 0.901 33 Q HN 0.470 nan 8.270 nan 0.000 0.429 34 A N 0.946 123.811 122.820 0.075 0.000 1.997 34 A HA -0.297 4.027 4.320 0.006 0.000 0.221 34 A C 2.036 179.672 177.584 0.087 0.000 1.172 34 A CA 1.924 54.014 52.037 0.089 0.000 0.645 34 A CB -0.746 18.338 19.000 0.140 0.000 0.813 34 A HN 0.459 nan 8.150 nan 0.000 0.454 35 K N -0.351 120.100 120.400 0.086 0.000 1.991 35 K HA -0.136 4.188 4.320 0.006 0.000 0.212 35 K C 2.164 178.793 176.600 0.048 0.000 1.049 35 K CA 1.483 57.809 56.287 0.065 0.000 0.932 35 K CB -0.382 32.151 32.500 0.057 0.000 0.717 35 K HN 0.373 nan 8.250 nan 0.000 0.441 36 A N 0.523 123.367 122.820 0.041 0.000 1.969 36 A HA -0.009 4.314 4.320 0.006 0.000 0.218 36 A C 2.318 179.922 177.584 0.033 0.000 1.169 36 A CA 1.659 53.712 52.037 0.028 0.000 0.635 36 A CB -0.871 18.139 19.000 0.018 0.000 0.810 36 A HN 0.584 nan 8.150 nan 0.000 0.445 37 G N -0.084 108.745 108.800 0.049 0.000 2.408 37 G HA2 -0.119 3.845 3.960 0.006 0.000 0.217 37 G HA3 -0.119 3.845 3.960 0.006 0.000 0.217 37 G C 1.509 176.447 174.900 0.064 0.000 1.150 37 G CA 0.973 46.113 45.100 0.067 0.000 0.776 37 G HN 0.431 nan 8.290 nan 0.000 0.542 38 L N 0.083 121.342 121.223 0.060 0.000 2.109 38 L HA 0.020 4.363 4.340 0.006 0.000 0.207 38 L C 2.834 179.732 176.870 0.046 0.000 1.086 38 L CA 0.718 55.592 54.840 0.057 0.000 0.760 38 L CB -0.291 41.804 42.059 0.059 0.000 0.910 38 L HN 0.104 nan 8.230 nan 0.000 0.437 39 E N 0.516 120.738 120.200 0.037 0.000 2.106 39 E HA -0.148 4.205 4.350 0.006 0.000 0.192 39 E C 2.300 178.911 176.600 0.019 0.000 0.984 39 E CA 1.296 57.712 56.400 0.026 0.000 0.806 39 E CB -0.105 29.607 29.700 0.020 0.000 0.750 39 E HN 0.431 nan 8.360 nan 0.000 0.458 40 A N 1.341 124.172 122.820 0.017 0.000 1.930 40 A HA -0.052 4.272 4.320 0.006 0.000 0.217 40 A C 2.403 179.999 177.584 0.019 0.000 1.175 40 A CA 1.866 53.903 52.037 0.001 0.000 0.627 40 A CB -0.493 18.506 19.000 -0.002 0.000 0.815 40 A HN 0.256 nan 8.150 nan 0.000 0.443 41 A N -0.181 122.664 122.820 0.042 0.000 1.902 41 A HA -0.154 4.170 4.320 0.006 0.000 0.217 41 A C 2.116 179.726 177.584 0.042 0.000 1.181 41 A CA 1.788 53.855 52.037 0.050 0.000 0.623 41 A CB -0.404 18.636 19.000 0.067 0.000 0.818 41 A HN 0.532 nan 8.150 nan 0.000 0.443 42 K N -0.397 120.027 120.400 0.039 0.000 2.026 42 K HA -0.070 4.253 4.320 0.006 0.000 0.208 42 K C 2.358 178.976 176.600 0.030 0.000 1.048 42 K CA 1.122 57.430 56.287 0.035 0.000 0.929 42 K CB -0.325 32.194 32.500 0.031 0.000 0.713 42 K HN 0.441 nan 8.250 nan 0.000 0.439 43 A N 1.474 124.308 122.820 0.023 0.000 1.877 43 A HA -0.144 4.180 4.320 0.006 0.000 0.216 43 A C 2.135 179.738 177.584 0.031 0.000 1.186 43 A CA 1.289 53.339 52.037 0.021 0.000 0.620 43 A CB -0.674 18.328 19.000 0.004 0.000 0.822 43 A HN 0.161 nan 8.150 nan 0.000 0.443 44 L N -0.759 120.484 121.223 0.033 0.000 2.083 44 L HA -0.162 4.182 4.340 0.006 0.000 0.209 44 L C 2.791 179.691 176.870 0.050 0.000 1.083 44 L CA 1.740 56.611 54.840 0.052 0.000 0.752 44 L CB -0.878 41.215 42.059 0.056 0.000 0.899 44 L HN 0.358 nan 8.230 nan 0.000 0.433 45 T N -0.741 113.838 114.554 0.040 0.000 2.746 45 T HA -0.167 4.186 4.350 0.006 0.000 0.267 45 T C 2.065 176.788 174.700 0.038 0.000 1.039 45 T CA 1.674 63.796 62.100 0.037 0.000 1.142 45 T CB -0.243 68.647 68.868 0.037 0.000 0.866 45 T HN 0.536 nan 8.240 nan 0.000 0.444 46 S N 0.848 116.570 115.700 0.037 0.000 2.474 46 S HA 0.017 4.491 4.470 0.006 0.000 0.235 46 S C 1.623 176.246 174.600 0.039 0.000 0.997 46 S CA 0.848 59.069 58.200 0.035 0.000 0.949 46 S CB -0.207 63.012 63.200 0.031 0.000 0.766 46 S HN 0.423 nan 8.310 nan 0.000 0.517 47 K N 0.271 120.700 120.400 0.047 0.000 2.414 47 K HA 0.508 4.832 4.320 0.006 0.000 0.204 47 K C 1.700 178.338 176.600 0.063 0.000 1.026 47 K CA 0.370 56.691 56.287 0.056 0.000 1.108 47 K CB -0.113 32.425 32.500 0.064 0.000 0.855 47 K HN 0.347 nan 8.250 nan 0.000 0.517 48 A N 1.566 124.419 122.820 0.055 0.000 1.873 48 A HA -0.228 4.095 4.320 0.006 0.000 0.218 48 A C 1.504 179.119 177.584 0.052 0.000 1.193 48 A CA 2.028 54.098 52.037 0.056 0.000 0.629 48 A CB -0.384 18.642 19.000 0.043 0.000 0.826 48 A HN 0.391 nan 8.150 nan 0.000 0.447 49 D N -0.623 119.802 120.400 0.041 0.000 2.104 49 D HA -0.128 4.516 4.640 0.006 0.000 0.194 49 D C 2.267 178.587 176.300 0.034 0.000 0.994 49 D CA 1.686 55.705 54.000 0.031 0.000 0.830 49 D CB -0.470 40.345 40.800 0.025 0.000 0.959 49 D HN 0.441 nan 8.370 nan 0.000 0.452 50 S N -0.056 115.673 115.700 0.048 0.000 2.368 50 S HA -0.069 4.405 4.470 0.006 0.000 0.224 50 S C 2.199 176.856 174.600 0.095 0.000 1.029 50 S CA 0.509 58.746 58.200 0.061 0.000 0.988 50 S CB -0.238 63.004 63.200 0.069 0.000 0.838 50 S HN 0.157 nan 8.310 nan 0.000 0.462 51 L N 0.783 122.079 121.223 0.122 0.000 2.046 51 L HA -0.061 4.282 4.340 0.006 0.000 0.208 51 L C 2.380 179.321 176.870 0.119 0.000 1.077 51 L CA 1.234 56.190 54.840 0.194 0.000 0.747 51 L CB -0.489 41.671 42.059 0.169 0.000 0.896 51 L HN 0.370 nan 8.230 nan 0.000 0.432 52 I N -1.083 119.521 120.570 0.056 0.000 2.179 52 I HA -0.308 3.865 4.170 0.006 0.000 0.242 52 I C 2.845 178.921 176.117 -0.068 0.000 1.088 52 I CA 1.477 62.780 61.300 0.005 0.000 1.357 52 I CB -0.306 37.702 38.000 0.013 0.000 1.051 52 I HN 0.215 nan 8.210 nan 0.000 0.409 53 S N 0.736 116.403 115.700 -0.055 0.000 2.368 53 S HA -0.124 4.349 4.470 0.006 0.000 0.225 53 S C 2.099 176.587 174.600 -0.185 0.000 1.030 53 S CA 1.630 59.779 58.200 -0.085 0.000 0.999 53 S CB -0.620 62.558 63.200 -0.038 0.000 0.844 53 S HN 0.543 nan 8.310 nan 0.000 0.459 54 G N 0.537 109.201 108.800 -0.227 0.000 2.408 54 G HA2 0.048 4.012 3.960 0.006 0.000 0.217 54 G HA3 0.048 4.012 3.960 0.006 0.000 0.217 54 G C 1.673 175.876 174.900 -1.162 0.000 1.150 54 G CA 0.839 45.620 45.100 -0.532 0.000 0.776 54 G HN 0.682 nan 8.290 nan 0.000 0.542 55 A N 1.244 123.519 122.820 -0.908 0.000 1.902 55 A HA 0.286 4.609 4.320 0.006 0.000 0.217 55 A C 2.817 180.093 177.584 -0.513 0.000 1.181 55 A CA 2.198 53.827 52.037 -0.680 0.000 0.623 55 A CB -0.804 18.104 19.000 -0.153 0.000 0.818 55 A HN 0.739 nan 8.150 nan 0.000 0.443 56 A N -1.109 121.444 122.820 -0.444 0.000 1.902 56 A HA -0.192 4.132 4.320 0.006 0.000 0.217 56 A C 2.113 179.219 177.584 -0.796 0.000 1.181 56 A CA 1.715 53.393 52.037 -0.598 0.000 0.623 56 A CB -0.483 18.293 19.000 -0.373 0.000 0.818 56 A HN 0.481 nan 8.150 nan 0.000 0.443 57 Q N -0.500 119.035 119.800 -0.442 0.000 2.124 57 Q HA -0.085 4.259 4.340 0.006 0.000 0.202 57 Q C 2.391 178.225 176.000 -0.277 0.000 0.977 57 Q CA 1.521 57.181 55.803 -0.238 0.000 0.850 57 Q CB -0.782 27.869 28.738 -0.145 0.000 0.901 57 Q HN 0.668 nan 8.270 nan 0.000 0.429 58 A N 0.340 122.928 122.820 -0.387 0.000 1.933 58 A HA -0.121 4.202 4.320 0.006 0.000 0.218 58 A C 2.441 179.895 177.584 -0.217 0.000 1.175 58 A CA 1.508 53.393 52.037 -0.253 0.000 0.628 58 A CB -0.594 18.268 19.000 -0.231 0.000 0.814 58 A HN 0.207 nan 8.150 nan 0.000 0.444 59 V N -1.151 118.572 119.914 -0.317 0.000 2.307 59 V HA -0.262 3.862 4.120 0.006 0.000 0.245 59 V C 2.404 178.402 176.094 -0.159 0.000 1.045 59 V CA 1.908 64.076 62.300 -0.220 0.000 1.024 59 V CB -1.178 30.421 31.823 -0.373 0.000 0.651 59 V HN 0.648 nan 8.190 nan 0.000 0.449 60 Y N 0.615 120.825 120.300 -0.150 0.000 2.274 60 Y HA -0.163 4.391 4.550 0.006 0.000 0.290 60 Y C 2.518 178.330 175.900 -0.146 0.000 1.145 60 Y CA 1.050 59.045 58.100 -0.175 0.000 1.203 60 Y CB -1.071 37.285 38.460 -0.173 0.000 0.984 60 Y HN 0.348 nan 8.280 nan 0.000 0.533 61 N N 0.774 119.466 118.700 -0.013 0.000 2.216 61 N HA -0.178 4.566 4.740 0.006 0.000 0.183 61 N C 1.895 177.331 175.510 -0.123 0.000 1.017 61 N CA 1.066 54.084 53.050 -0.054 0.000 0.861 61 N CB -0.008 38.442 38.487 -0.062 0.000 0.986 61 N HN 0.380 nan 8.380 nan 0.000 0.428 62 K N -0.704 119.555 120.400 -0.234 0.000 2.167 62 K HA -0.014 4.310 4.320 0.006 0.000 0.203 62 K C -0.298 175.925 176.600 -0.628 0.000 1.052 62 K CA 0.842 56.833 56.287 -0.494 0.000 0.956 62 K CB 0.134 32.189 32.500 -0.742 0.000 0.735 62 K HN 0.036 nan 8.250 nan 0.000 0.451 63 F N 1.070 120.986 119.950 -0.057 0.000 2.531 63 F HA 0.323 4.853 4.527 0.005 0.000 0.333 63 F C -1.998 173.630 175.800 -0.286 0.000 1.292 63 F CA -2.447 55.471 58.000 -0.137 0.000 1.184 63 F CB 1.575 40.374 39.000 -0.335 0.000 1.426 63 F HN -0.044 nan 8.300 nan 0.000 0.559 64 P HA -0.249 nan 4.420 nan 0.000 0.221 64 P C 1.457 178.723 177.300 -0.056 0.000 1.145 64 P CA 1.536 64.625 63.100 -0.018 0.000 0.795 64 P CB -0.268 31.442 31.700 0.017 0.000 0.775 65 Y N 0.366 120.667 120.300 0.001 0.000 2.403 65 Y HA -0.106 4.447 4.550 0.006 0.000 0.291 65 Y C 2.086 177.860 175.900 -0.210 0.000 1.143 65 Y CA 1.374 59.418 58.100 -0.092 0.000 1.257 65 Y CB -2.425 36.002 38.460 -0.053 0.000 0.984 65 Y HN -0.028 nan 8.280 nan 0.000 0.550 66 T N -2.706 111.465 114.554 -0.639 0.000 3.035 66 T HA -0.123 4.231 4.350 0.006 0.000 0.268 66 T C 1.487 175.999 174.700 -0.313 0.000 1.109 66 T CA 1.188 62.988 62.100 -0.501 0.000 1.119 66 T CB -0.912 67.504 68.868 -0.753 0.000 0.900 66 T HN 0.605 nan 8.240 nan 0.000 0.503 67 T N -2.302 112.062 114.554 -0.316 0.000 3.086 67 T HA 0.224 4.577 4.350 0.006 0.000 0.250 67 T C 1.638 176.204 174.700 -0.224 0.000 1.074 67 T CA -0.095 61.799 62.100 -0.343 0.000 0.988 67 T CB 0.306 68.934 68.868 -0.400 0.000 0.988 67 T HN 0.356 nan 8.240 nan 0.000 0.530 68 Q N 0.565 120.249 119.800 -0.194 0.000 2.619 68 Q HA 0.333 4.677 4.340 0.006 0.000 0.230 68 Q C 0.579 176.482 176.000 -0.162 0.000 0.871 68 Q CA 0.069 55.785 55.803 -0.145 0.000 0.934 68 Q CB 0.181 28.860 28.738 -0.099 0.000 1.183 68 Q HN 0.509 nan 8.270 nan 0.000 0.631 69 M N 2.305 121.732 119.600 -0.288 0.000 2.251 69 M HA -0.054 4.429 4.480 0.006 0.000 0.343 69 M C 0.994 177.221 176.300 -0.122 0.000 1.245 69 M CA 0.590 55.685 55.300 -0.342 0.000 1.061 69 M CB 0.610 32.681 32.600 -0.881 0.000 1.723 69 M HN 0.166 nan 8.290 nan 0.000 0.449 70 Q N 1.860 121.658 119.800 -0.005 0.000 2.435 70 Q HA 0.081 4.424 4.340 0.006 0.000 0.207 70 Q C 1.011 177.107 176.000 0.160 0.000 0.956 70 Q CA 0.094 55.938 55.803 0.068 0.000 0.917 70 Q CB -0.002 28.759 28.738 0.038 0.000 0.997 70 Q HN 0.935 nan 8.270 nan 0.000 0.497 71 G N 1.973 110.951 108.800 0.296 0.000 2.614 71 G HA2 0.009 3.973 3.960 0.006 0.000 0.239 71 G HA3 0.009 3.973 3.960 0.006 0.000 0.239 71 G C -1.612 173.426 174.900 0.231 0.000 1.240 71 G CA -0.905 44.367 45.100 0.288 0.000 0.842 71 G HN 0.041 nan 8.290 nan 0.000 0.584 72 P HA -0.108 nan 4.420 nan 0.000 0.225 72 P C 0.994 178.344 177.300 0.084 0.000 1.148 72 P CA 0.852 64.017 63.100 0.108 0.000 0.779 72 P CB 0.144 31.911 31.700 0.112 0.000 0.780 73 N N -1.247 117.465 118.700 0.020 0.000 2.461 73 N HA -0.094 4.650 4.740 0.006 0.000 0.188 73 N C 0.363 175.749 175.510 -0.207 0.000 1.134 73 N CA 0.260 53.270 53.050 -0.066 0.000 0.878 73 N CB -0.824 37.586 38.487 -0.129 0.000 0.972 73 N HN 0.260 nan 8.380 nan 0.000 0.456 74 Y N -0.310 120.039 120.300 0.081 0.000 2.618 74 Y HA 0.630 5.183 4.550 0.006 0.000 0.326 74 Y C 0.627 176.469 175.900 -0.097 0.000 1.168 74 Y CA -1.327 56.737 58.100 -0.061 0.000 1.269 74 Y CB 1.266 39.696 38.460 -0.049 0.000 1.388 74 Y HN -0.007 nan 8.280 nan 0.000 0.528 75 A N 0.048 122.873 122.820 0.008 0.000 2.965 75 A HA 0.570 4.893 4.320 0.006 0.000 0.304 75 A C 1.066 178.544 177.584 -0.177 0.000 1.214 75 A CA 0.255 52.230 52.037 -0.103 0.000 0.977 75 A CB -0.950 17.956 19.000 -0.157 0.000 1.127 75 A HN 0.801 nan 8.150 nan 0.000 0.572 76 A N 0.258 123.023 122.820 -0.091 0.000 2.014 76 A HA 0.176 4.500 4.320 0.006 0.000 0.218 76 A C 0.976 178.499 177.584 -0.102 0.000 1.163 76 A CA 1.293 53.262 52.037 -0.113 0.000 0.652 76 A CB -0.186 18.776 19.000 -0.064 0.000 0.808 76 A HN 0.640 nan 8.150 nan 0.000 0.449 77 D N -3.032 117.325 120.400 -0.071 0.000 2.506 77 D HA 0.356 4.999 4.640 0.006 0.000 0.254 77 D C 0.630 176.891 176.300 -0.065 0.000 1.089 77 D CA -0.630 53.335 54.000 -0.058 0.000 1.050 77 D CB 0.358 41.142 40.800 -0.027 0.000 1.221 77 D HN -0.105 nan 8.370 nan 0.000 0.589 78 Q N -0.342 119.428 119.800 -0.049 0.000 2.119 78 Q HA -0.125 4.218 4.340 0.006 0.000 0.201 78 Q C 2.048 178.030 176.000 -0.031 0.000 0.972 78 Q CA 1.733 57.510 55.803 -0.044 0.000 0.847 78 Q CB -0.142 28.576 28.738 -0.033 0.000 0.903 78 Q HN 0.553 nan 8.270 nan 0.000 0.433 79 R N -0.835 119.653 120.500 -0.021 0.000 2.083 79 R HA -0.131 4.212 4.340 0.006 0.000 0.237 79 R C 2.018 178.311 176.300 -0.013 0.000 1.137 79 R CA 1.746 57.839 56.100 -0.012 0.000 0.951 79 R CB -0.848 29.451 30.300 -0.002 0.000 0.851 79 R HN 0.409 nan 8.270 nan 0.000 0.434 80 G N 1.000 109.791 108.800 -0.014 0.000 2.402 80 G HA2 -0.225 3.739 3.960 0.006 0.000 0.216 80 G HA3 -0.225 3.739 3.960 0.006 0.000 0.216 80 G C 1.343 176.236 174.900 -0.012 0.000 1.162 80 G CA 0.672 45.767 45.100 -0.009 0.000 0.777 80 G HN 0.340 nan 8.290 nan 0.000 0.539 81 K N 0.327 120.705 120.400 -0.035 0.000 2.097 81 K HA -0.079 4.245 4.320 0.006 0.000 0.206 81 K C 2.067 178.679 176.600 0.021 0.000 1.049 81 K CA 1.356 57.641 56.287 -0.003 0.000 0.933 81 K CB -0.077 32.386 32.500 -0.063 0.000 0.717 81 K HN 0.159 nan 8.250 nan 0.000 0.442 82 D N 0.678 121.072 120.400 -0.008 0.000 2.117 82 D HA -0.102 4.542 4.640 0.006 0.000 0.198 82 D C 1.807 178.086 176.300 -0.035 0.000 0.982 82 D CA 0.912 54.901 54.000 -0.019 0.000 0.828 82 D CB 0.059 40.845 40.800 -0.023 0.000 0.967 82 D HN 0.026 nan 8.370 nan 0.000 0.464 83 K N 0.612 120.995 120.400 -0.028 0.000 2.032 83 K HA -0.111 4.212 4.320 0.006 0.000 0.209 83 K C 2.312 178.894 176.600 -0.029 0.000 1.048 83 K CA 0.419 56.682 56.287 -0.041 0.000 0.927 83 K CB -0.978 31.511 32.500 -0.020 0.000 0.712 83 K HN 0.215 nan 8.250 nan 0.000 0.441 84 C N 0.957 120.261 119.300 0.007 0.000 2.436 84 C HA -0.063 4.400 4.460 0.006 0.000 0.277 84 C C 2.866 177.846 174.990 -0.016 0.000 1.241 84 C CA 1.316 60.343 59.018 0.014 0.000 1.721 84 C CB -0.985 26.772 27.740 0.029 0.000 2.043 84 C HN 0.545 nan 8.230 nan 0.000 0.472 85 A N 0.409 123.216 122.820 -0.023 0.000 1.940 85 A HA -0.207 4.116 4.320 0.006 0.000 0.219 85 A C 2.390 179.926 177.584 -0.079 0.000 1.176 85 A CA 1.854 53.864 52.037 -0.044 0.000 0.631 85 A CB -0.817 18.167 19.000 -0.027 0.000 0.814 85 A HN 0.763 nan 8.150 nan 0.000 0.446 86 R N -0.242 120.177 120.500 -0.135 0.000 2.070 86 R HA -0.187 4.157 4.340 0.006 0.000 0.233 86 R C 1.425 177.429 176.300 -0.493 0.000 1.137 86 R CA 2.039 57.952 56.100 -0.312 0.000 0.945 86 R CB -0.486 29.610 30.300 -0.339 0.000 0.845 86 R HN 0.432 nan 8.270 nan 0.000 0.430 87 D N 0.545 120.782 120.400 -0.271 0.000 2.123 87 D HA -0.154 4.490 4.640 0.006 0.000 0.196 87 D C 1.958 178.394 176.300 0.228 0.000 0.992 87 D CA 1.308 55.281 54.000 -0.044 0.000 0.833 87 D CB -0.195 40.792 40.800 0.312 0.000 0.954 87 D HN 0.365 nan 8.370 nan 0.000 0.455 88 I N 0.718 121.401 120.570 0.190 0.000 2.394 88 I HA -0.133 4.041 4.170 0.006 0.000 0.251 88 I C 2.491 178.719 176.117 0.186 0.000 1.136 88 I CA 1.111 62.545 61.300 0.224 0.000 1.425 88 I CB -0.404 37.635 38.000 0.065 0.000 1.079 88 I HN 0.012 nan 8.210 nan 0.000 0.425 89 G N 0.282 109.121 108.800 0.065 0.000 2.422 89 G HA2 -0.252 3.712 3.960 0.006 0.000 0.218 89 G HA3 -0.252 3.712 3.960 0.006 0.000 0.218 89 G C 1.466 176.477 174.900 0.185 0.000 1.146 89 G CA 0.537 45.681 45.100 0.073 0.000 0.769 89 G HN 0.213 nan 8.290 nan 0.000 0.547 90 Y N -0.061 120.272 120.300 0.055 0.000 2.145 90 Y HA -0.056 4.497 4.550 0.006 0.000 0.286 90 Y C 2.606 178.482 175.900 -0.040 0.000 1.145 90 Y CA 0.229 58.312 58.100 -0.028 0.000 1.148 90 Y CB -1.245 37.173 38.460 -0.070 0.000 0.981 90 Y HN 0.278 nan 8.280 nan 0.000 0.507 91 Y N -0.816 119.599 120.300 0.191 0.000 2.128 91 Y HA -0.254 4.299 4.550 0.005 0.000 0.284 91 Y C 2.501 178.451 175.900 0.082 0.000 1.154 91 Y CA 1.419 59.595 58.100 0.125 0.000 1.149 91 Y CB -0.726 37.818 38.460 0.141 0.000 0.976 91 Y HN 0.085 nan 8.280 nan 0.000 0.505 92 L N 0.391 121.757 121.223 0.238 0.000 2.046 92 L HA -0.175 4.169 4.340 0.006 0.000 0.208 92 L C 2.474 179.353 176.870 0.016 0.000 1.077 92 L CA 1.732 56.653 54.840 0.136 0.000 0.747 92 L CB -0.677 41.453 42.059 0.118 0.000 0.896 92 L HN 0.082 nan 8.230 nan 0.000 0.432 93 R N -1.340 119.129 120.500 -0.052 0.000 2.073 93 R HA -0.175 4.169 4.340 0.006 0.000 0.234 93 R C 2.172 178.166 176.300 -0.511 0.000 1.134 93 R CA 1.824 57.745 56.100 -0.300 0.000 0.952 93 R CB -0.173 29.952 30.300 -0.292 0.000 0.850 93 R HN 0.276 nan 8.270 nan 0.000 0.433 94 M N 0.083 119.519 119.600 -0.274 0.000 2.149 94 M HA -0.146 4.337 4.480 0.006 0.000 0.261 94 M C 2.249 178.496 176.300 -0.088 0.000 1.064 94 M CA 1.274 56.486 55.300 -0.146 0.000 1.102 94 M CB -0.685 31.898 32.600 -0.028 0.000 1.369 94 M HN 0.098 nan 8.290 nan 0.000 0.408 95 V N 0.534 120.432 119.914 -0.026 0.000 2.407 95 V HA -0.252 3.871 4.120 0.006 0.000 0.248 95 V C 2.629 178.710 176.094 -0.023 0.000 1.055 95 V CA 2.197 64.511 62.300 0.024 0.000 1.049 95 V CB -1.476 30.436 31.823 0.147 0.000 0.662 95 V HN 0.628 nan 8.190 nan 0.000 0.455 96 T N -2.273 112.247 114.554 -0.056 0.000 2.821 96 T HA -0.226 4.128 4.350 0.006 0.000 0.267 96 T C 1.883 176.625 174.700 0.070 0.000 1.046 96 T CA 1.515 63.609 62.100 -0.011 0.000 1.139 96 T CB -0.543 68.299 68.868 -0.043 0.000 0.871 96 T HN 0.382 nan 8.240 nan 0.000 0.454 97 Y N 1.198 121.477 120.300 -0.034 0.000 2.224 97 Y HA 0.034 4.587 4.550 0.005 0.000 0.289 97 Y C 3.167 178.980 175.900 -0.146 0.000 1.146 97 Y CA -0.753 57.317 58.100 -0.049 0.000 1.182 97 Y CB -1.445 37.016 38.460 0.002 0.000 0.983 97 Y HN 0.355 nan 8.280 nan 0.000 0.524 98 C N -0.444 118.772 119.300 -0.140 0.000 2.435 98 C HA -0.121 4.343 4.460 0.006 0.000 0.279 98 C C 2.857 177.592 174.990 -0.424 0.000 1.321 98 C CA 0.548 59.232 59.018 -0.556 0.000 1.752 98 C CB -1.455 25.476 27.740 -1.349 0.000 1.959 98 C HN 0.471 nan 8.230 nan 0.000 0.500 99 L N 0.179 121.319 121.223 -0.138 0.000 2.109 99 L HA -0.082 4.262 4.340 0.006 0.000 0.207 99 L C 2.519 179.430 176.870 0.070 0.000 1.086 99 L CA 0.973 55.881 54.840 0.113 0.000 0.760 99 L CB -0.471 41.675 42.059 0.145 0.000 0.910 99 L HN 0.241 nan 8.230 nan 0.000 0.437 100 I N 0.317 120.919 120.570 0.053 0.000 2.179 100 I HA -0.242 3.931 4.170 0.006 0.000 0.242 100 I C 2.671 178.800 176.117 0.021 0.000 1.088 100 I CA 1.747 63.080 61.300 0.055 0.000 1.357 100 I CB -1.378 36.670 38.000 0.081 0.000 1.051 100 I HN 0.184 nan 8.210 nan 0.000 0.409 101 A N -0.255 122.557 122.820 -0.013 0.000 2.072 101 A HA 0.277 4.600 4.320 0.006 0.000 0.216 101 A C 1.876 179.436 177.584 -0.040 0.000 1.156 101 A CA 1.017 53.028 52.037 -0.044 0.000 0.701 101 A CB -0.590 18.364 19.000 -0.076 0.000 0.816 101 A HN 0.577 nan 8.150 nan 0.000 0.458 102 G N -2.128 106.671 108.800 -0.002 0.000 2.182 102 G HA2 0.273 4.236 3.960 0.006 0.000 0.248 102 G HA3 0.273 4.236 3.960 0.006 0.000 0.248 102 G C 0.518 175.463 174.900 0.076 0.000 1.042 102 G CA 0.353 45.489 45.100 0.061 0.000 0.775 102 G HN 1.875 nan 8.290 nan 0.000 0.501 103 G N -2.337 106.477 108.800 0.024 0.000 2.547 103 G HA2 0.680 4.644 3.960 0.006 0.000 0.291 103 G HA3 0.680 4.644 3.960 0.006 0.000 0.291 103 G C 0.598 175.401 174.900 -0.161 0.000 1.471 103 G CA 0.780 45.886 45.100 0.010 0.000 0.798 103 G HN 1.334 nan 8.290 nan 0.000 0.504 104 T N -1.627 112.843 114.554 -0.140 0.000 3.098 104 T HA 0.120 4.474 4.350 0.006 0.000 0.266 104 T C 2.406 176.986 174.700 -0.200 0.000 1.145 104 T CA 1.733 63.671 62.100 -0.271 0.000 1.092 104 T CB -0.253 68.272 68.868 -0.571 0.000 0.908 104 T HN 1.313 nan 8.240 nan 0.000 0.526 105 G N 2.989 111.684 108.800 -0.175 0.000 2.732 105 G HA2 -0.246 3.717 3.960 0.006 0.000 0.222 105 G HA3 -0.246 3.717 3.960 0.006 0.000 0.222 105 G C -0.542 174.210 174.900 -0.248 0.000 1.203 105 G CA 1.197 46.191 45.100 -0.177 0.000 0.780 105 G HN 0.477 nan 8.290 nan 0.000 0.621 106 P HA -0.104 nan 4.420 nan 0.000 0.215 106 P C 2.120 179.261 177.300 -0.264 0.000 1.157 106 P CA 1.380 64.278 63.100 -0.336 0.000 0.868 106 P CB -0.157 31.536 31.700 -0.012 0.000 0.788 107 M N -0.749 118.797 119.600 -0.091 0.000 2.159 107 M HA -0.165 4.318 4.480 0.006 0.000 0.263 107 M C 1.193 177.484 176.300 -0.015 0.000 1.063 107 M CA 1.881 57.179 55.300 -0.004 0.000 1.110 107 M CB -0.448 32.191 32.600 0.064 0.000 1.374 107 M HN -0.152 nan 8.290 nan 0.000 0.411 108 D N 0.161 120.546 120.400 -0.025 0.000 2.097 108 D HA -0.215 4.428 4.640 0.006 0.000 0.195 108 D C 1.772 178.018 176.300 -0.089 0.000 0.989 108 D CA 1.613 55.613 54.000 0.000 0.000 0.827 108 D CB -0.348 40.456 40.800 0.008 0.000 0.966 108 D HN 0.518 nan 8.370 nan 0.000 0.456 109 E N -0.616 119.443 120.200 -0.236 0.000 2.047 109 E HA -0.174 4.180 4.350 0.006 0.000 0.191 109 E C 1.735 178.239 176.600 -0.159 0.000 0.987 109 E CA 1.023 57.246 56.400 -0.296 0.000 0.799 109 E CB 0.003 29.352 29.700 -0.585 0.000 0.752 109 E HN 0.282 nan 8.360 nan 0.000 0.449 110 Y N -0.799 119.474 120.300 -0.045 0.000 2.448 110 Y HA 0.178 4.732 4.550 0.007 0.000 0.289 110 Y C 1.850 177.684 175.900 -0.110 0.000 1.114 110 Y CA 0.390 58.445 58.100 -0.074 0.000 1.235 110 Y CB -0.019 38.403 38.460 -0.063 0.000 1.045 110 Y HN 0.124 nan 8.280 nan 0.000 0.554 111 L N -2.116 119.119 121.223 0.020 0.000 2.678 111 L HA 0.128 4.472 4.340 0.006 0.000 0.211 111 L C 1.732 178.553 176.870 -0.083 0.000 1.043 111 L CA 0.312 55.100 54.840 -0.087 0.000 0.881 111 L CB -0.060 41.872 42.059 -0.211 0.000 1.361 111 L HN -0.160 nan 8.230 nan 0.000 0.484 112 I N 1.855 122.399 120.570 -0.043 0.000 2.142 112 I HA -0.108 4.065 4.170 0.006 0.000 0.240 112 I C 1.555 177.658 176.117 -0.022 0.000 1.078 112 I CA 1.068 62.353 61.300 -0.025 0.000 1.343 112 I CB -1.571 36.440 38.000 0.019 0.000 1.046 112 I HN 0.256 nan 8.210 nan 0.000 0.405 113 A N 0.713 123.524 122.820 -0.014 0.000 2.505 113 A HA 0.387 4.710 4.320 0.006 0.000 0.271 113 A C 1.424 179.002 177.584 -0.010 0.000 1.112 113 A CA 0.801 52.831 52.037 -0.011 0.000 0.781 113 A CB -0.691 18.301 19.000 -0.012 0.000 1.059 113 A HN 0.827 nan 8.150 nan 0.000 0.508 114 G N 2.139 110.935 108.800 -0.008 0.000 2.213 114 G HA2 -0.262 3.702 3.960 0.006 0.000 0.236 114 G HA3 -0.262 3.702 3.960 0.006 0.000 0.236 114 G C 0.934 175.834 174.900 -0.001 0.000 0.991 114 G CA 0.553 45.652 45.100 -0.001 0.000 0.629 114 G HN 1.142 nan 8.290 nan 0.000 0.517 115 I N 1.947 122.507 120.570 -0.017 0.000 2.248 115 I HA -0.069 4.104 4.170 0.006 0.000 0.248 115 I C 2.184 178.293 176.117 -0.014 0.000 1.107 115 I CA 2.559 63.844 61.300 -0.026 0.000 1.373 115 I CB -0.217 37.755 38.000 -0.047 0.000 1.055 115 I HN 0.355 nan 8.210 nan 0.000 0.418 116 D N 0.217 120.608 120.400 -0.014 0.000 2.104 116 D HA -0.213 4.430 4.640 0.006 0.000 0.194 116 D C 1.963 178.262 176.300 -0.002 0.000 0.994 116 D CA 1.615 55.606 54.000 -0.014 0.000 0.830 116 D CB -0.110 40.679 40.800 -0.018 0.000 0.959 116 D HN 0.423 nan 8.370 nan 0.000 0.452 117 E N 0.791 120.996 120.200 0.007 0.000 2.110 117 E HA -0.088 4.266 4.350 0.006 0.000 0.193 117 E C 2.276 178.905 176.600 0.049 0.000 0.988 117 E CA 0.271 56.680 56.400 0.015 0.000 0.804 117 E CB -0.280 29.429 29.700 0.015 0.000 0.745 117 E HN 0.365 nan 8.360 nan 0.000 0.458 118 I N 0.941 121.560 120.570 0.082 0.000 2.142 118 I HA -0.324 3.849 4.170 0.006 0.000 0.240 118 I C 1.860 178.099 176.117 0.202 0.000 1.078 118 I CA 1.338 62.748 61.300 0.184 0.000 1.343 118 I CB -0.315 37.759 38.000 0.124 0.000 1.046 118 I HN 0.163 nan 8.210 nan 0.000 0.405 119 N N 0.081 118.835 118.700 0.092 0.000 2.149 119 N HA -0.242 4.502 4.740 0.006 0.000 0.188 119 N C 1.986 177.514 175.510 0.031 0.000 1.019 119 N CA 0.936 54.024 53.050 0.062 0.000 0.857 119 N CB -0.101 38.384 38.487 -0.004 0.000 0.997 119 N HN 0.270 nan 8.380 nan 0.000 0.426 120 R N 0.729 121.234 120.500 0.009 0.000 2.062 120 R HA -0.040 4.303 4.340 0.006 0.000 0.229 120 R C 1.863 178.139 176.300 -0.039 0.000 1.128 120 R CA 1.556 57.642 56.100 -0.024 0.000 0.960 120 R CB -0.245 30.037 30.300 -0.030 0.000 0.855 120 R HN 0.058 nan 8.270 nan 0.000 0.432 121 T N 0.232 114.756 114.554 -0.050 0.000 2.708 121 T HA -0.103 4.251 4.350 0.006 0.000 0.266 121 T C 0.962 175.473 174.700 -0.314 0.000 1.037 121 T CA 1.421 63.402 62.100 -0.199 0.000 1.146 121 T CB -0.179 68.520 68.868 -0.281 0.000 0.865 121 T HN 0.185 nan 8.240 nan 0.000 0.435 122 F N 1.225 121.173 119.950 -0.003 0.000 2.692 122 F HA 0.271 4.801 4.527 0.005 0.000 0.303 122 F C 0.746 176.537 175.800 -0.014 0.000 1.114 122 F CA -0.332 57.671 58.000 0.005 0.000 1.361 122 F CB -0.536 38.482 39.000 0.030 0.000 1.063 122 F HN 0.115 nan 8.300 nan 0.000 0.550 123 E N 1.124 121.360 120.200 0.061 0.000 2.228 123 E HA -0.227 4.126 4.350 0.006 0.000 0.213 123 E C -0.731 175.830 176.600 -0.065 0.000 1.282 123 E CA 0.064 56.454 56.400 -0.017 0.000 0.707 123 E CB -1.680 28.008 29.700 -0.020 0.000 1.150 123 E HN 0.395 nan 8.360 nan 0.000 0.362 124 L N 0.614 121.803 121.223 -0.057 0.000 2.295 124 L HA 0.341 4.684 4.340 0.006 0.000 0.285 124 L C 0.675 177.224 176.870 -0.535 0.000 1.035 124 L CA -0.601 54.145 54.840 -0.155 0.000 0.806 124 L CB 1.781 43.979 42.059 0.232 0.000 1.214 124 L HN 0.015 nan 8.230 nan 0.000 0.426 125 S N 3.432 118.218 115.700 -1.523 0.000 2.474 125 S HA 0.270 4.744 4.470 0.006 0.000 0.276 125 S C -1.604 172.601 174.600 -0.658 0.000 1.227 125 S CA -1.276 56.163 58.200 -1.269 0.000 1.050 125 S CB 1.109 63.129 63.200 -1.967 0.000 0.939 125 S HN 0.375 nan 8.310 nan 0.000 0.490 126 P HA -0.070 nan 4.420 nan 0.000 0.218 126 P C 1.399 178.684 177.300 -0.025 0.000 1.148 126 P CA 0.958 64.040 63.100 -0.031 0.000 0.822 126 P CB 0.099 31.767 31.700 -0.053 0.000 0.784 127 S N -1.717 113.873 115.700 -0.184 0.000 2.370 127 S HA -0.181 4.293 4.470 0.006 0.000 0.226 127 S C 1.518 176.132 174.600 0.023 0.000 1.033 127 S CA 1.064 59.218 58.200 -0.077 0.000 1.011 127 S CB -0.954 62.150 63.200 -0.161 0.000 0.852 127 S HN 0.222 nan 8.310 nan 0.000 0.457 128 W N 1.015 122.118 121.300 -0.329 0.000 2.333 128 W HA -0.093 4.570 4.660 0.006 0.000 0.316 128 W C 2.106 178.454 176.519 -0.285 0.000 1.215 128 W CA 0.412 57.521 57.345 -0.393 0.000 1.278 128 W CB -1.775 27.343 29.460 -0.571 0.000 1.154 128 W HN 0.401 nan 8.180 nan 0.000 0.486 129 Y N -0.106 120.259 120.300 0.108 0.000 2.224 129 Y HA -0.166 4.387 4.550 0.006 0.000 0.289 129 Y C 2.544 178.375 175.900 -0.114 0.000 1.146 129 Y CA 1.334 59.381 58.100 -0.088 0.000 1.182 129 Y CB -1.250 37.087 38.460 -0.206 0.000 0.983 129 Y HN -0.142 nan 8.280 nan 0.000 0.524 130 I N -0.149 120.485 120.570 0.107 0.000 2.264 130 I HA -0.278 3.895 4.170 0.006 0.000 0.248 130 I C 2.441 178.615 176.117 0.094 0.000 1.111 130 I CA 1.692 63.039 61.300 0.077 0.000 1.382 130 I CB -0.232 37.825 38.000 0.095 0.000 1.060 130 I HN 0.187 nan 8.210 nan 0.000 0.418 131 E N 1.507 121.801 120.200 0.157 0.000 2.106 131 E HA -0.177 4.177 4.350 0.006 0.000 0.192 131 E C 2.074 178.722 176.600 0.080 0.000 0.984 131 E CA 1.616 58.101 56.400 0.141 0.000 0.806 131 E CB -0.146 29.695 29.700 0.235 0.000 0.750 131 E HN 0.405 nan 8.360 nan 0.000 0.458 132 A N 0.529 123.368 122.820 0.032 0.000 1.902 132 A HA -0.115 4.209 4.320 0.006 0.000 0.217 132 A C 2.317 179.937 177.584 0.060 0.000 1.181 132 A CA 1.481 53.518 52.037 -0.001 0.000 0.623 132 A CB -0.742 18.215 19.000 -0.072 0.000 0.818 132 A HN 0.343 nan 8.150 nan 0.000 0.443 133 L N -0.842 120.393 121.223 0.019 0.000 2.093 133 L HA -0.181 4.162 4.340 0.006 0.000 0.208 133 L C 2.544 179.446 176.870 0.053 0.000 1.085 133 L CA 1.603 56.463 54.840 0.034 0.000 0.755 133 L CB -0.440 41.620 42.059 0.000 0.000 0.904 133 L HN 0.335 nan 8.230 nan 0.000 0.435 134 K N -0.786 119.645 120.400 0.051 0.000 2.097 134 K HA -0.219 4.105 4.320 0.006 0.000 0.205 134 K C 2.138 178.737 176.600 -0.001 0.000 1.050 134 K CA 1.511 57.812 56.287 0.024 0.000 0.938 134 K CB -0.280 32.239 32.500 0.033 0.000 0.718 134 K HN 0.178 nan 8.250 nan 0.000 0.442 135 Y N 1.764 122.034 120.300 -0.049 0.000 2.145 135 Y HA -0.204 4.349 4.550 0.006 0.000 0.286 135 Y C 1.839 177.694 175.900 -0.075 0.000 1.145 135 Y CA 1.407 59.469 58.100 -0.063 0.000 1.148 135 Y CB -0.137 38.285 38.460 -0.063 0.000 0.981 135 Y HN -0.069 nan 8.280 nan 0.000 0.507 136 I N 0.246 120.859 120.570 0.072 0.000 2.208 136 I HA -0.340 3.834 4.170 0.006 0.000 0.245 136 I C 2.283 178.272 176.117 -0.214 0.000 1.097 136 I CA 1.694 62.999 61.300 0.009 0.000 1.363 136 I CB -0.436 37.641 38.000 0.128 0.000 1.051 136 I HN 0.192 nan 8.210 nan 0.000 0.413 137 K N 0.900 121.180 120.400 -0.200 0.000 2.057 137 K HA -0.104 4.219 4.320 0.006 0.000 0.207 137 K C 2.073 178.320 176.600 -0.587 0.000 1.049 137 K CA 1.509 57.581 56.287 -0.359 0.000 0.931 137 K CB -0.227 32.199 32.500 -0.124 0.000 0.714 137 K HN 0.309 nan 8.250 nan 0.000 0.440 138 A N 0.905 123.475 122.820 -0.417 0.000 2.206 138 A HA -0.011 4.312 4.320 0.006 0.000 0.211 138 A C 1.129 178.446 177.584 -0.446 0.000 1.158 138 A CA 0.812 52.619 52.037 -0.382 0.000 0.761 138 A CB 0.015 18.837 19.000 -0.298 0.000 0.801 138 A HN 0.251 nan 8.150 nan 0.000 0.473 139 N N -1.328 117.046 118.700 -0.542 0.000 2.118 139 N HA 0.013 4.756 4.740 0.006 0.000 0.226 139 N C 0.962 176.377 175.510 -0.158 0.000 1.305 139 N CA 0.427 53.240 53.050 -0.394 0.000 0.890 139 N CB -0.046 38.063 38.487 -0.630 0.000 1.118 139 N HN 0.889 nan 8.380 nan 0.000 0.511 140 H N 0.217 119.240 119.070 -0.078 0.000 2.489 140 H HA 0.051 4.611 4.556 0.006 0.000 0.293 140 H C 1.343 176.663 175.328 -0.013 0.000 1.066 140 H CA 1.034 57.071 56.048 -0.018 0.000 1.305 140 H CB 0.018 29.784 29.762 0.007 0.000 1.386 140 H HN 0.120 nan 8.280 nan 0.000 0.551 141 G N 1.202 110.218 108.800 0.359 0.000 2.155 141 G HA2 -0.299 3.665 3.960 0.006 0.000 0.257 141 G HA3 -0.299 3.665 3.960 0.006 0.000 0.257 141 G C 0.183 175.170 174.900 0.145 0.000 0.983 141 G CA 0.487 45.705 45.100 0.196 0.000 0.676 141 G HN 0.358 nan 8.290 nan 0.000 0.528 142 L N 0.424 121.711 121.223 0.106 0.000 2.475 142 L HA 0.670 5.013 4.340 0.006 0.000 0.253 142 L C 1.092 177.948 176.870 -0.024 0.000 1.198 142 L CA 0.186 54.954 54.840 -0.119 0.000 0.814 142 L CB 1.211 43.001 42.059 -0.448 0.000 1.134 142 L HN 0.510 nan 8.230 nan 0.000 0.478 157 D N 0.361 120.752 120.400 -0.015 0.000 2.221 157 D HA -0.014 4.630 4.640 0.006 0.000 0.204 157 D C 2.611 178.894 176.300 -0.029 0.000 0.982 157 D CA 1.649 55.637 54.000 -0.019 0.000 0.857 157 D CB -0.311 40.484 40.800 -0.009 0.000 0.934 157 D HN 0.509 nan 8.370 nan 0.000 0.475 158 A N 0.886 123.687 122.820 -0.031 0.000 1.902 158 A HA -0.071 4.253 4.320 0.006 0.000 0.217 158 A C 2.306 179.836 177.584 -0.091 0.000 1.181 158 A CA 2.229 54.237 52.037 -0.047 0.000 0.623 158 A CB -0.656 18.311 19.000 -0.054 0.000 0.818 158 A HN 0.252 nan 8.150 nan 0.000 0.443 159 A N -1.164 121.598 122.820 -0.096 0.000 1.872 159 A HA -0.020 4.303 4.320 0.006 0.000 0.214 159 A C 2.309 179.869 177.584 -0.039 0.000 1.187 159 A CA 2.148 54.122 52.037 -0.106 0.000 0.614 159 A CB -1.279 17.707 19.000 -0.023 0.000 0.826 159 A HN 0.418 nan 8.150 nan 0.000 0.442 160 T N -0.313 114.220 114.554 -0.035 0.000 2.684 160 T HA -0.183 4.171 4.350 0.006 0.000 0.267 160 T C 1.871 176.511 174.700 -0.099 0.000 1.036 160 T CA 1.640 63.714 62.100 -0.044 0.000 1.148 160 T CB -0.247 68.597 68.868 -0.041 0.000 0.863 160 T HN 0.619 nan 8.240 nan 0.000 0.436 161 E N 0.556 120.683 120.200 -0.122 0.000 2.047 161 E HA -0.095 4.259 4.350 0.006 0.000 0.191 161 E C 2.550 178.968 176.600 -0.304 0.000 0.987 161 E CA 0.913 57.167 56.400 -0.243 0.000 0.799 161 E CB -0.190 29.438 29.700 -0.121 0.000 0.752 161 E HN 0.453 nan 8.360 nan 0.000 0.449 162 A N 1.574 124.352 122.820 -0.070 0.000 1.883 162 A HA -0.237 4.087 4.320 0.006 0.000 0.217 162 A C 1.889 179.525 177.584 0.086 0.000 1.186 162 A CA 1.814 53.894 52.037 0.072 0.000 0.624 162 A CB -0.668 18.327 19.000 -0.009 0.000 0.822 162 A HN 0.237 nan 8.150 nan 0.000 0.444 163 N N 0.325 119.060 118.700 0.058 0.000 2.244 163 N HA -0.128 4.615 4.740 0.006 0.000 0.183 163 N C 2.038 177.560 175.510 0.020 0.000 1.016 163 N CA 1.650 54.755 53.050 0.092 0.000 0.866 163 N CB -0.459 38.085 38.487 0.095 0.000 0.980 163 N HN 0.679 nan 8.380 nan 0.000 0.430 164 S N -0.171 115.455 115.700 -0.123 0.000 2.382 164 S HA -0.125 4.349 4.470 0.006 0.000 0.228 164 S C 1.796 176.348 174.600 -0.079 0.000 1.027 164 S CA 0.721 58.821 58.200 -0.168 0.000 0.991 164 S CB -0.564 62.431 63.200 -0.342 0.000 0.823 164 S HN 0.267 nan 8.310 nan 0.000 0.469 165 Y N 1.732 122.093 120.300 0.102 0.000 2.263 165 Y HA 0.289 4.842 4.550 0.005 0.000 0.292 165 Y C 2.292 178.320 175.900 0.214 0.000 1.130 165 Y CA -0.027 58.159 58.100 0.144 0.000 1.179 165 Y CB -0.766 37.754 38.460 0.100 0.000 0.998 165 Y HN 0.207 nan 8.280 nan 0.000 0.532 166 L N -0.378 121.026 121.223 0.302 0.000 2.093 166 L HA -0.204 4.140 4.340 0.006 0.000 0.208 166 L C 1.813 178.797 176.870 0.190 0.000 1.085 166 L CA 1.384 56.366 54.840 0.237 0.000 0.755 166 L CB -0.363 41.808 42.059 0.186 0.000 0.904 166 L HN 0.157 nan 8.230 nan 0.000 0.435 167 D N -1.302 119.197 120.400 0.165 0.000 2.234 167 D HA -0.178 4.465 4.640 0.006 0.000 0.205 167 D C 1.854 178.255 176.300 0.167 0.000 0.962 167 D CA 0.824 54.901 54.000 0.129 0.000 0.855 167 D CB 0.096 40.951 40.800 0.091 0.000 0.951 167 D HN 0.298 nan 8.370 nan 0.000 0.500 168 Y N 1.981 122.341 120.300 0.100 0.000 2.145 168 Y HA -0.159 4.395 4.550 0.006 0.000 0.286 168 Y C 2.258 178.231 175.900 0.120 0.000 1.145 168 Y CA 1.691 59.856 58.100 0.109 0.000 1.148 168 Y CB -0.368 38.184 38.460 0.154 0.000 0.981 168 Y HN -0.068 nan 8.280 nan 0.000 0.507 169 A N 0.547 123.477 122.820 0.183 0.000 1.902 169 A HA -0.169 4.155 4.320 0.006 0.000 0.217 169 A C 2.327 179.937 177.584 0.043 0.000 1.181 169 A CA 1.951 54.061 52.037 0.122 0.000 0.623 169 A CB -1.180 18.014 19.000 0.323 0.000 0.818 169 A HN 0.581 nan 8.150 nan 0.000 0.443 170 I N 0.035 120.639 120.570 0.056 0.000 2.264 170 I HA -0.268 3.905 4.170 0.006 0.000 0.248 170 I C 2.155 178.271 176.117 -0.002 0.000 1.111 170 I CA 1.144 62.462 61.300 0.030 0.000 1.382 170 I CB -0.455 37.572 38.000 0.045 0.000 1.060 170 I HN 0.366 nan 8.210 nan 0.000 0.418 171 N N 1.037 119.720 118.700 -0.029 0.000 2.188 171 N HA -0.092 4.651 4.740 0.006 0.000 0.184 171 N C 1.876 177.326 175.510 -0.100 0.000 1.018 171 N CA 1.488 54.506 53.050 -0.054 0.000 0.858 171 N CB -0.105 38.353 38.487 -0.049 0.000 0.989 171 N HN 0.322 nan 8.380 nan 0.000 0.426 172 A N 0.595 123.310 122.820 -0.177 0.000 2.067 172 A HA 0.024 4.347 4.320 0.006 0.000 0.219 172 A C 1.980 179.519 177.584 -0.076 0.000 1.158 172 A CA 0.680 52.616 52.037 -0.168 0.000 0.661 172 A CB -0.295 18.558 19.000 -0.246 0.000 0.801 172 A HN 0.216 nan 8.150 nan 0.000 0.452 173 L N 0.025 121.223 121.223 -0.041 0.000 2.628 173 L HA 0.147 4.490 4.340 0.006 0.000 0.229 173 L C 0.708 177.570 176.870 -0.014 0.000 1.137 173 L CA 0.314 55.145 54.840 -0.014 0.000 0.909 173 L CB -0.127 41.942 42.059 0.016 0.000 1.137 173 L HN 0.512 nan 8.230 nan 0.000 0.470 174 S N 0.000 115.689 115.700 -0.019 0.000 2.498 174 S HA 0.000 4.473 4.470 0.006 0.000 0.327 174 S CA 0.000 58.194 58.200 -0.010 0.000 1.107 174 S CB 0.000 63.203 63.200 0.006 0.000 0.593 174 S HN 0.000 nan 8.310 nan 0.000 0.517