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 4cln_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADQLTEEQIA EFKEAFSLFD KDGDGTITTK ELGTVMRSLG QNPTEAELQD DATA SEQUENCE MINEVDADGN GTIDFPEFLT MMARKMKDTD SEEEIREAFR VFDKDGNGFI DATA SEQUENCE SAAELRHVMT NLGEKLTDEE VDEMIREADI DGDGQVNYEE FVTMMTSK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.580 177.584 -0.007 0.000 1.274 1 A CA 0.000 52.022 52.037 -0.024 0.000 0.836 1 A CB 0.000 18.986 19.000 -0.023 0.000 0.831 2 D N 1.225 121.623 120.400 -0.003 0.000 2.443 2 D HA 0.229 4.870 4.640 0.002 0.000 0.234 2 D C 0.471 176.790 176.300 0.032 0.000 1.172 2 D CA 0.309 54.326 54.000 0.029 0.000 0.878 2 D CB 0.707 41.535 40.800 0.048 0.000 1.204 2 D HN 0.431 nan 8.370 nan 0.000 0.453 3 Q N 0.324 120.149 119.800 0.042 0.000 2.527 3 Q HA 0.153 4.494 4.340 0.002 0.000 0.252 3 Q C 0.595 176.620 176.000 0.042 0.000 0.827 3 Q CA -0.377 55.447 55.803 0.034 0.000 0.979 3 Q CB -0.220 28.534 28.738 0.026 0.000 1.248 3 Q HN 0.395 nan 8.270 nan 0.000 0.578 4 L N 2.732 123.987 121.223 0.052 0.000 3.515 4 L HA -0.211 4.130 4.340 0.002 0.000 0.451 4 L C 1.272 178.169 176.870 0.044 0.000 1.240 4 L CA 1.225 56.095 54.840 0.051 0.000 0.734 4 L CB -0.647 41.467 42.059 0.092 0.000 0.916 4 L HN 0.313 nan 8.230 nan 0.000 0.800 5 T N -1.397 113.170 114.554 0.022 0.000 2.801 5 T HA 0.207 4.558 4.350 0.002 0.000 0.324 5 T C 0.886 175.606 174.700 0.033 0.000 1.088 5 T CA 0.030 62.142 62.100 0.020 0.000 0.975 5 T CB 0.505 69.374 68.868 0.001 0.000 1.316 5 T HN 0.699 nan 8.240 nan 0.000 0.533 6 E N -0.200 120.018 120.200 0.030 0.000 2.400 6 E HA 0.013 4.364 4.350 0.002 0.000 0.195 6 E C 1.675 178.288 176.600 0.021 0.000 1.012 6 E CA 0.354 56.779 56.400 0.042 0.000 0.875 6 E CB -0.103 29.618 29.700 0.035 0.000 0.859 6 E HN 0.844 nan 8.360 nan 0.000 0.498 7 E N 1.485 121.681 120.200 -0.005 0.000 2.112 7 E HA -0.099 4.252 4.350 0.002 0.000 0.190 7 E C 2.093 178.650 176.600 -0.072 0.000 0.979 7 E CA 0.599 56.984 56.400 -0.025 0.000 0.814 7 E CB -0.014 29.669 29.700 -0.028 0.000 0.762 7 E HN 0.260 nan 8.360 nan 0.000 0.460 8 Q N 0.430 120.168 119.800 -0.104 0.000 2.046 8 Q HA -0.096 4.245 4.340 0.002 0.000 0.200 8 Q C 2.202 177.999 176.000 -0.337 0.000 0.975 8 Q CA 0.935 56.583 55.803 -0.260 0.000 0.836 8 Q CB 0.107 28.738 28.738 -0.177 0.000 0.896 8 Q HN 0.289 nan 8.270 nan 0.000 0.428 9 I N 0.192 120.768 120.570 0.011 0.000 2.830 9 I HA -0.132 4.040 4.170 0.002 0.000 0.263 9 I C 1.979 178.296 176.117 0.333 0.000 1.230 9 I CA 0.826 62.309 61.300 0.304 0.000 1.480 9 I CB -0.973 37.219 38.000 0.320 0.000 1.095 9 I HN 0.107 nan 8.210 nan 0.000 0.455 10 A N 0.806 123.711 122.820 0.142 0.000 2.030 10 A HA -0.052 4.269 4.320 0.002 0.000 0.215 10 A C 2.095 179.765 177.584 0.144 0.000 1.164 10 A CA 0.453 52.566 52.037 0.125 0.000 0.697 10 A CB -0.249 18.787 19.000 0.058 0.000 0.827 10 A HN 0.402 nan 8.150 nan 0.000 0.457 11 E N -0.901 119.350 120.200 0.086 0.000 2.285 11 E HA -0.043 4.309 4.350 0.002 0.000 0.194 11 E C 1.208 178.011 176.600 0.338 0.000 0.997 11 E CA 0.550 57.011 56.400 0.103 0.000 0.845 11 E CB -0.147 29.520 29.700 -0.055 0.000 0.782 11 E HN 0.569 nan 8.360 nan 0.000 0.491 12 F N 1.936 122.079 119.950 0.321 0.000 2.206 12 F HA -0.064 4.464 4.527 0.002 0.000 0.298 12 F C 2.097 178.340 175.800 0.739 0.000 1.090 12 F CA 1.142 59.473 58.000 0.551 0.000 1.323 12 F CB -0.396 38.895 39.000 0.485 0.000 1.028 12 F HN -0.037 nan 8.300 nan 0.000 0.492 13 K N -0.188 120.556 120.400 0.573 0.000 2.076 13 K HA -0.095 4.226 4.320 0.002 0.000 0.204 13 K C 1.750 178.486 176.600 0.226 0.000 1.051 13 K CA 1.224 57.594 56.287 0.138 0.000 0.949 13 K CB -0.864 31.486 32.500 -0.250 0.000 0.726 13 K HN -0.064 nan 8.250 nan 0.000 0.443 14 E N 1.035 121.361 120.200 0.210 0.000 2.086 14 E HA -0.262 4.089 4.350 0.002 0.000 0.200 14 E C 2.003 178.720 176.600 0.196 0.000 1.012 14 E CA 1.775 58.270 56.400 0.158 0.000 0.812 14 E CB -0.337 29.447 29.700 0.141 0.000 0.743 14 E HN 0.450 nan 8.360 nan 0.000 0.453 15 A N 0.935 123.961 122.820 0.343 0.000 1.828 15 A HA -0.203 4.118 4.320 0.002 0.000 0.215 15 A C 2.068 179.873 177.584 0.369 0.000 1.203 15 A CA 1.534 53.849 52.037 0.463 0.000 0.614 15 A CB -1.259 18.229 19.000 0.813 0.000 0.844 15 A HN 0.380 nan 8.150 nan 0.000 0.445 16 F N 1.350 121.382 119.950 0.137 0.000 2.380 16 F HA -0.169 4.359 4.527 0.002 0.000 0.299 16 F C 2.224 177.971 175.800 -0.088 0.000 1.064 16 F CA 1.413 59.144 58.000 -0.448 0.000 1.432 16 F CB -0.060 38.614 39.000 -0.543 0.000 1.089 16 F HN 0.176 nan 8.300 nan 0.000 0.562 17 S N 0.314 116.016 115.700 0.004 0.000 2.371 17 S HA -0.016 4.455 4.470 0.002 0.000 0.221 17 S C 1.890 176.416 174.600 -0.123 0.000 1.036 17 S CA 0.878 59.040 58.200 -0.063 0.000 0.965 17 S CB -0.326 62.878 63.200 0.007 0.000 0.845 17 S HN 0.369 nan 8.310 nan 0.000 0.475 18 L N 0.353 121.513 121.223 -0.104 0.000 2.263 18 L HA -0.117 4.224 4.340 0.002 0.000 0.216 18 L C 1.719 178.429 176.870 -0.266 0.000 1.111 18 L CA 1.154 55.878 54.840 -0.193 0.000 0.773 18 L CB -0.568 41.373 42.059 -0.196 0.000 0.906 18 L HN 0.259 nan 8.230 nan 0.000 0.439 19 F N -0.899 118.898 119.950 -0.256 0.000 2.317 19 F HA -0.037 4.491 4.527 0.002 0.000 0.293 19 F C 1.601 177.201 175.800 -0.333 0.000 1.085 19 F CA 0.411 58.237 58.000 -0.290 0.000 1.390 19 F CB -0.106 38.675 39.000 -0.365 0.000 1.077 19 F HN -0.025 nan 8.300 nan 0.000 0.517 20 D N 0.844 121.078 120.400 -0.276 0.000 3.085 20 D HA 0.014 4.655 4.640 0.002 0.000 0.243 20 D C 1.237 177.475 176.300 -0.103 0.000 1.232 20 D CA 0.113 53.967 54.000 -0.243 0.000 0.913 20 D CB -0.160 40.437 40.800 -0.339 0.000 1.108 20 D HN -0.037 nan 8.370 nan 0.000 0.468 21 K N 0.499 120.855 120.400 -0.074 0.000 2.242 21 K HA -0.205 4.116 4.320 0.002 0.000 0.206 21 K C 1.023 177.606 176.600 -0.028 0.000 1.045 21 K CA 1.283 57.542 56.287 -0.048 0.000 0.930 21 K CB -0.224 32.253 32.500 -0.039 0.000 0.726 21 K HN 0.505 nan 8.250 nan 0.000 0.462 22 D N -0.752 119.638 120.400 -0.017 0.000 2.350 22 D HA 0.033 4.674 4.640 0.002 0.000 0.213 22 D C 1.091 177.393 176.300 0.003 0.000 1.031 22 D CA 0.730 54.728 54.000 -0.004 0.000 0.861 22 D CB -0.102 40.698 40.800 0.001 0.000 0.926 22 D HN 0.237 nan 8.370 nan 0.000 0.520 23 G N 2.131 110.934 108.800 0.004 0.000 2.176 23 G HA2 -0.313 3.648 3.960 0.002 0.000 0.252 23 G HA3 -0.313 3.648 3.960 0.002 0.000 0.252 23 G C 0.608 175.532 174.900 0.040 0.000 1.024 23 G CA 0.644 45.757 45.100 0.021 0.000 0.755 23 G HN 0.550 nan 8.290 nan 0.000 0.507 24 D N -0.594 119.836 120.400 0.050 0.000 2.249 24 D HA 0.252 4.893 4.640 0.002 0.000 0.205 24 D C 1.763 178.113 176.300 0.084 0.000 0.962 24 D CA 1.119 55.152 54.000 0.055 0.000 0.860 24 D CB -0.474 40.353 40.800 0.046 0.000 0.955 24 D HN 1.596 nan 8.370 nan 0.000 0.505 25 G N 0.147 109.044 108.800 0.162 0.000 2.151 25 G HA2 -0.112 3.849 3.960 0.002 0.000 0.140 25 G HA3 -0.112 3.849 3.960 0.002 0.000 0.140 25 G C 0.232 175.308 174.900 0.292 0.000 1.020 25 G CA 0.209 45.434 45.100 0.208 0.000 0.688 25 G HN 0.836 nan 8.290 nan 0.000 0.500 26 T N -1.640 113.129 114.554 0.358 0.000 2.816 26 T HA 0.765 5.116 4.350 0.002 0.000 0.299 26 T C -0.740 174.086 174.700 0.208 0.000 1.230 26 T CA -0.761 61.539 62.100 0.334 0.000 1.007 26 T CB 2.443 71.400 68.868 0.147 0.000 1.289 26 T HN 0.836 nan 8.240 nan 0.000 0.508 27 I N 0.957 121.609 120.570 0.137 0.000 2.466 27 I HA 0.472 4.643 4.170 0.002 0.000 0.289 27 I C 0.148 176.280 176.117 0.025 0.000 1.026 27 I CA -0.838 60.467 61.300 0.009 0.000 1.078 27 I CB 2.082 40.006 38.000 -0.127 0.000 1.249 27 I HN 0.602 nan 8.210 nan 0.000 0.429 28 T N 2.225 116.790 114.554 0.019 0.000 2.918 28 T HA 0.114 4.465 4.350 0.002 0.000 0.283 28 T C 1.418 176.132 174.700 0.022 0.000 1.001 28 T CA 0.015 62.128 62.100 0.021 0.000 1.041 28 T CB 1.592 70.472 68.868 0.019 0.000 1.028 28 T HN 0.887 nan 8.240 nan 0.000 0.511 29 T N 1.171 115.738 114.554 0.021 0.000 2.803 29 T HA -0.133 4.218 4.350 0.002 0.000 0.269 29 T C 1.511 176.226 174.700 0.026 0.000 1.052 29 T CA 1.285 63.398 62.100 0.023 0.000 1.136 29 T CB -0.189 68.690 68.868 0.018 0.000 0.864 29 T HN 0.552 nan 8.240 nan 0.000 0.467 30 K N 1.288 121.701 120.400 0.021 0.000 2.103 30 K HA 0.114 4.435 4.320 0.002 0.000 0.204 30 K C 2.354 178.967 176.600 0.023 0.000 1.052 30 K CA 1.331 57.630 56.287 0.019 0.000 0.945 30 K CB -0.219 32.289 32.500 0.013 0.000 0.722 30 K HN 0.546 nan 8.250 nan 0.000 0.443 31 E N 0.465 120.681 120.200 0.026 0.000 2.112 31 E HA -0.093 4.258 4.350 0.002 0.000 0.190 31 E C 1.761 178.409 176.600 0.079 0.000 0.979 31 E CA 0.518 56.937 56.400 0.032 0.000 0.814 31 E CB -0.101 29.608 29.700 0.015 0.000 0.762 31 E HN 0.081 nan 8.360 nan 0.000 0.460 32 L N 1.184 122.465 121.223 0.096 0.000 1.994 32 L HA -0.036 4.305 4.340 0.002 0.000 0.208 32 L C 2.052 178.984 176.870 0.104 0.000 1.071 32 L CA 2.366 57.299 54.840 0.155 0.000 0.745 32 L CB -1.252 40.866 42.059 0.098 0.000 0.892 32 L HN 0.136 nan 8.230 nan 0.000 0.431 33 G N -0.922 107.915 108.800 0.062 0.000 2.859 33 G HA2 -0.480 3.481 3.960 0.002 0.000 0.236 33 G HA3 -0.480 3.481 3.960 0.002 0.000 0.236 33 G C 1.461 176.381 174.900 0.033 0.000 1.207 33 G CA 2.113 47.236 45.100 0.039 0.000 0.769 33 G HN 0.442 nan 8.290 nan 0.000 0.674 34 T N 0.469 115.036 114.554 0.022 0.000 2.737 34 T HA -0.117 4.234 4.350 0.002 0.000 0.269 34 T C 2.524 177.218 174.700 -0.009 0.000 1.040 34 T CA 1.556 63.658 62.100 0.004 0.000 1.142 34 T CB -0.287 68.578 68.868 -0.004 0.000 0.861 34 T HN 0.141 nan 8.240 nan 0.000 0.456 35 V N 1.549 121.461 119.914 -0.003 0.000 2.323 35 V HA -0.113 4.009 4.120 0.002 0.000 0.244 35 V C 2.560 178.645 176.094 -0.016 0.000 1.041 35 V CA 1.212 63.482 62.300 -0.050 0.000 1.025 35 V CB -0.561 31.190 31.823 -0.120 0.000 0.656 35 V HN 0.442 nan 8.190 nan 0.000 0.451 36 M N 0.593 120.215 119.600 0.035 0.000 2.267 36 M HA -0.180 4.301 4.480 0.002 0.000 0.263 36 M C 2.242 178.550 176.300 0.013 0.000 1.063 36 M CA 1.758 57.080 55.300 0.037 0.000 1.090 36 M CB -1.118 31.514 32.600 0.053 0.000 1.392 36 M HN 0.510 nan 8.290 nan 0.000 0.422 37 R N -0.617 119.886 120.500 0.006 0.000 2.300 37 R HA 0.109 4.450 4.340 0.002 0.000 0.199 37 R C 1.718 178.011 176.300 -0.011 0.000 0.920 37 R CA 0.627 56.727 56.100 -0.001 0.000 1.046 37 R CB 0.004 30.305 30.300 0.002 0.000 0.984 37 R HN 0.077 nan 8.270 nan 0.000 0.493 38 S N 1.637 117.324 115.700 -0.022 0.000 2.343 38 S HA -0.042 4.429 4.470 0.002 0.000 0.212 38 S C 1.182 175.768 174.600 -0.024 0.000 1.033 38 S CA 0.749 58.931 58.200 -0.031 0.000 1.004 38 S CB -0.197 62.972 63.200 -0.051 0.000 0.977 38 S HN 0.189 nan 8.310 nan 0.000 0.427 39 L N 2.381 123.588 121.223 -0.027 0.000 3.125 39 L HA 0.036 4.377 4.340 0.002 0.000 0.262 39 L C 1.265 178.129 176.870 -0.009 0.000 1.168 39 L CA 0.566 55.394 54.840 -0.020 0.000 0.872 39 L CB -2.205 39.842 42.059 -0.020 0.000 1.136 39 L HN 0.468 nan 8.230 nan 0.000 0.455 40 G N 0.929 109.724 108.800 -0.009 0.000 2.220 40 G HA2 -0.281 3.680 3.960 0.002 0.000 0.248 40 G HA3 -0.281 3.680 3.960 0.002 0.000 0.248 40 G C 0.057 174.957 174.900 0.001 0.000 0.791 40 G CA 0.166 45.264 45.100 -0.004 0.000 1.197 40 G HN 0.562 nan 8.290 nan 0.000 0.336 41 Q N 0.391 120.193 119.800 0.004 0.000 2.643 41 Q HA 0.137 4.478 4.340 0.002 0.000 0.225 41 Q C -0.770 175.237 176.000 0.011 0.000 0.786 41 Q CA -0.492 55.316 55.803 0.009 0.000 0.953 41 Q CB 0.968 29.715 28.738 0.015 0.000 1.517 41 Q HN 0.590 nan 8.270 nan 0.000 0.457 42 N N 3.860 122.566 118.700 0.009 0.000 2.678 42 N HA 0.303 5.045 4.740 0.002 0.000 0.231 42 N C -2.153 173.364 175.510 0.011 0.000 1.038 42 N CA -0.967 52.088 53.050 0.009 0.000 0.932 42 N CB 0.904 39.394 38.487 0.006 0.000 1.176 42 N HN 0.341 nan 8.380 nan 0.000 0.511 43 P HA 0.330 nan 4.420 nan 0.000 0.297 43 P C -0.443 176.865 177.300 0.014 0.000 1.307 43 P CA -0.414 62.695 63.100 0.015 0.000 0.773 43 P CB 0.805 32.518 31.700 0.021 0.000 1.265 44 T N -3.738 110.824 114.554 0.013 0.000 2.932 44 T HA 0.272 4.624 4.350 0.002 0.000 0.289 44 T C 1.034 175.741 174.700 0.013 0.000 1.039 44 T CA -0.606 61.501 62.100 0.012 0.000 1.024 44 T CB 1.632 70.506 68.868 0.010 0.000 1.090 44 T HN 0.220 nan 8.240 nan 0.000 0.496 45 E N 1.307 121.514 120.200 0.011 0.000 2.113 45 E HA -0.253 4.099 4.350 0.002 0.000 0.210 45 E C 2.409 179.015 176.600 0.011 0.000 1.040 45 E CA 2.211 58.618 56.400 0.011 0.000 0.847 45 E CB -1.068 28.637 29.700 0.009 0.000 0.755 45 E HN 0.876 nan 8.360 nan 0.000 0.459 46 A N 0.929 123.755 122.820 0.010 0.000 1.917 46 A HA -0.271 4.050 4.320 0.002 0.000 0.219 46 A C 2.114 179.704 177.584 0.010 0.000 1.182 46 A CA 2.166 54.209 52.037 0.009 0.000 0.633 46 A CB -0.600 18.404 19.000 0.007 0.000 0.819 46 A HN 0.330 nan 8.150 nan 0.000 0.448 47 E N -0.241 119.966 120.200 0.012 0.000 2.047 47 E HA -0.115 4.236 4.350 0.002 0.000 0.191 47 E C 2.010 178.620 176.600 0.017 0.000 0.987 47 E CA 1.113 57.521 56.400 0.014 0.000 0.799 47 E CB -0.291 29.419 29.700 0.016 0.000 0.752 47 E HN 0.609 nan 8.360 nan 0.000 0.449 48 L N 0.680 121.914 121.223 0.019 0.000 1.970 48 L HA -0.285 4.056 4.340 0.002 0.000 0.212 48 L C 2.747 179.627 176.870 0.016 0.000 1.071 48 L CA 1.341 56.194 54.840 0.022 0.000 0.751 48 L CB -0.395 41.678 42.059 0.022 0.000 0.889 48 L HN 0.158 nan 8.230 nan 0.000 0.432 49 Q N 0.128 119.936 119.800 0.013 0.000 2.077 49 Q HA -0.254 4.087 4.340 0.002 0.000 0.206 49 Q C 1.837 177.841 176.000 0.007 0.000 0.989 49 Q CA 2.071 57.880 55.803 0.010 0.000 0.853 49 Q CB -0.290 28.453 28.738 0.009 0.000 0.907 49 Q HN 0.392 nan 8.270 nan 0.000 0.418 50 D N -1.035 119.369 120.400 0.007 0.000 2.144 50 D HA -0.134 4.507 4.640 0.002 0.000 0.199 50 D C 1.798 178.100 176.300 0.003 0.000 0.984 50 D CA 1.174 55.177 54.000 0.005 0.000 0.834 50 D CB -0.127 40.676 40.800 0.005 0.000 0.955 50 D HN 0.382 nan 8.370 nan 0.000 0.465 51 M N -0.173 119.431 119.600 0.007 0.000 2.229 51 M HA -0.062 4.419 4.480 0.002 0.000 0.264 51 M C 2.174 178.473 176.300 -0.002 0.000 1.063 51 M CA 0.913 56.216 55.300 0.005 0.000 1.114 51 M CB 0.052 32.661 32.600 0.016 0.000 1.387 51 M HN -0.017 nan 8.290 nan 0.000 0.420 52 I N -0.127 120.444 120.570 0.001 0.000 2.333 52 I HA -0.216 3.956 4.170 0.002 0.000 0.246 52 I C 1.894 178.009 176.117 -0.003 0.000 1.106 52 I CA 0.626 61.925 61.300 -0.001 0.000 1.411 52 I CB -0.496 37.508 38.000 0.005 0.000 1.082 52 I HN 0.269 nan 8.210 nan 0.000 0.420 53 N N 1.008 119.707 118.700 -0.002 0.000 2.096 53 N HA -0.278 4.463 4.740 0.002 0.000 0.195 53 N C 1.789 177.294 175.510 -0.009 0.000 1.017 53 N CA 1.404 54.452 53.050 -0.004 0.000 0.870 53 N CB -0.409 38.077 38.487 -0.002 0.000 1.024 53 N HN 0.326 nan 8.380 nan 0.000 0.434 54 E N 0.692 120.885 120.200 -0.012 0.000 2.049 54 E HA -0.147 4.204 4.350 0.002 0.000 0.198 54 E C 1.659 178.242 176.600 -0.028 0.000 1.007 54 E CA 1.534 57.922 56.400 -0.019 0.000 0.809 54 E CB -0.048 29.642 29.700 -0.017 0.000 0.749 54 E HN 0.240 nan 8.360 nan 0.000 0.450 55 V N 0.450 120.346 119.914 -0.029 0.000 2.992 55 V HA -0.019 4.102 4.120 0.002 0.000 0.250 55 V C 0.954 177.035 176.094 -0.022 0.000 1.090 55 V CA 0.673 62.952 62.300 -0.035 0.000 1.101 55 V CB -0.283 31.521 31.823 -0.031 0.000 0.743 55 V HN 0.032 nan 8.190 nan 0.000 0.468 56 D N 1.181 121.573 120.400 -0.012 0.000 2.398 56 D HA 0.376 5.017 4.640 0.002 0.000 0.250 56 D C 1.161 177.454 176.300 -0.012 0.000 1.287 56 D CA 0.602 54.599 54.000 -0.005 0.000 0.992 56 D CB 1.195 41.995 40.800 -0.000 0.000 1.071 56 D HN 0.237 nan 8.370 nan 0.000 0.514 57 A N 3.651 126.461 122.820 -0.017 0.000 1.873 57 A HA -0.169 4.152 4.320 0.002 0.000 0.215 57 A C 1.580 179.155 177.584 -0.015 0.000 1.186 57 A CA 1.493 53.517 52.037 -0.021 0.000 0.616 57 A CB -0.074 18.908 19.000 -0.029 0.000 0.823 57 A HN 0.575 nan 8.150 nan 0.000 0.442 58 D N -2.267 118.126 120.400 -0.012 0.000 2.369 58 D HA 0.272 4.913 4.640 0.002 0.000 0.211 58 D C 1.080 177.378 176.300 -0.004 0.000 1.077 58 D CA 0.668 54.663 54.000 -0.008 0.000 0.842 58 D CB -0.723 40.072 40.800 -0.008 0.000 0.947 58 D HN 0.753 nan 8.370 nan 0.000 0.509 59 G N 2.215 111.014 108.800 -0.002 0.000 2.258 59 G HA2 -0.393 3.568 3.960 0.002 0.000 0.274 59 G HA3 -0.393 3.568 3.960 0.002 0.000 0.274 59 G C 0.683 175.585 174.900 0.003 0.000 1.021 59 G CA 0.570 45.670 45.100 0.000 0.000 0.798 59 G HN 0.584 nan 8.290 nan 0.000 0.507 60 N N 0.119 118.822 118.700 0.006 0.000 2.434 60 N HA 0.325 5.066 4.740 0.002 0.000 0.196 60 N C 1.761 177.277 175.510 0.011 0.000 1.183 60 N CA 0.859 53.914 53.050 0.008 0.000 0.849 60 N CB -0.279 38.214 38.487 0.010 0.000 0.992 60 N HN 1.587 nan 8.380 nan 0.000 0.460 61 G N -0.835 107.971 108.800 0.011 0.000 2.253 61 G HA2 -0.314 3.647 3.960 0.002 0.000 0.251 61 G HA3 -0.314 3.647 3.960 0.002 0.000 0.251 61 G C 0.243 175.154 174.900 0.019 0.000 0.998 61 G CA 0.825 45.933 45.100 0.013 0.000 0.621 61 G HN 0.857 nan 8.290 nan 0.000 0.524 62 T N -1.712 112.857 114.554 0.024 0.000 2.949 62 T HA 0.737 5.088 4.350 0.002 0.000 0.287 62 T C -0.522 174.204 174.700 0.043 0.000 1.034 62 T CA -0.465 61.657 62.100 0.038 0.000 1.018 62 T CB 2.646 71.545 68.868 0.052 0.000 1.135 62 T HN 1.111 nan 8.240 nan 0.000 0.532 63 I N 2.516 123.129 120.570 0.072 0.000 2.382 63 I HA 0.459 4.630 4.170 0.002 0.000 0.285 63 I C -0.978 175.242 176.117 0.171 0.000 1.007 63 I CA -1.393 59.969 61.300 0.104 0.000 1.142 63 I CB 0.559 38.621 38.000 0.104 0.000 1.289 63 I HN 0.873 nan 8.210 nan 0.000 0.453 64 D N 5.610 126.057 120.400 0.078 0.000 2.506 64 D HA 0.141 4.782 4.640 0.002 0.000 0.272 64 D C 0.987 177.160 176.300 -0.212 0.000 1.214 64 D CA -0.344 53.643 54.000 -0.022 0.000 1.067 64 D CB 0.100 40.880 40.800 -0.034 0.000 1.117 64 D HN 0.350 nan 8.370 nan 0.000 0.578 65 F N 0.729 120.275 119.950 -0.673 0.000 2.065 65 F HA -0.032 4.496 4.527 0.002 0.000 0.298 65 F C -1.024 174.643 175.800 -0.222 0.000 1.112 65 F CA 0.919 58.477 58.000 -0.736 0.000 1.212 65 F CB -1.489 37.142 39.000 -0.615 0.000 0.975 65 F HN 0.267 nan 8.300 nan 0.000 0.476 66 P HA -0.156 nan 4.420 nan 0.000 0.218 66 P C 1.201 178.368 177.300 -0.221 0.000 1.149 66 P CA 1.805 64.740 63.100 -0.275 0.000 0.817 66 P CB -0.158 31.468 31.700 -0.123 0.000 0.785 67 E N -1.879 118.241 120.200 -0.133 0.000 2.216 67 E HA -0.102 4.249 4.350 0.002 0.000 0.192 67 E C 1.654 178.198 176.600 -0.094 0.000 0.988 67 E CA 0.504 56.850 56.400 -0.089 0.000 0.834 67 E CB -0.440 29.242 29.700 -0.030 0.000 0.772 67 E HN 0.244 nan 8.360 nan 0.000 0.479 68 F N 1.027 120.828 119.950 -0.248 0.000 2.234 68 F HA -0.001 4.528 4.527 0.002 0.000 0.296 68 F C 1.934 177.490 175.800 -0.407 0.000 1.089 68 F CA 0.612 58.467 58.000 -0.242 0.000 1.343 68 F CB 0.035 38.986 39.000 -0.082 0.000 1.040 68 F HN -0.072 nan 8.300 nan 0.000 0.498 69 L N -0.415 120.490 121.223 -0.530 0.000 2.179 69 L HA -0.059 4.282 4.340 0.002 0.000 0.208 69 L C 2.042 178.533 176.870 -0.631 0.000 1.096 69 L CA 1.617 55.953 54.840 -0.840 0.000 0.779 69 L CB -0.721 40.782 42.059 -0.927 0.000 0.922 69 L HN 0.131 nan 8.230 nan 0.000 0.443 70 T N 0.193 114.503 114.554 -0.406 0.000 2.564 70 T HA -0.254 4.097 4.350 0.002 0.000 0.259 70 T C 1.822 176.351 174.700 -0.285 0.000 1.087 70 T CA 1.734 63.672 62.100 -0.269 0.000 1.184 70 T CB -0.384 68.377 68.868 -0.178 0.000 0.864 70 T HN 0.318 nan 8.240 nan 0.000 0.403 71 M N 0.598 120.026 119.600 -0.286 0.000 2.352 71 M HA -0.223 4.259 4.480 0.002 0.000 0.260 71 M C 2.343 178.445 176.300 -0.330 0.000 1.068 71 M CA 2.085 57.226 55.300 -0.265 0.000 1.082 71 M CB -0.722 31.722 32.600 -0.260 0.000 1.262 71 M HN 0.214 nan 8.290 nan 0.000 0.444 72 M N 0.164 119.431 119.600 -0.555 0.000 2.153 72 M HA -0.222 4.259 4.480 0.002 0.000 0.253 72 M C 2.148 178.242 176.300 -0.344 0.000 1.081 72 M CA 2.551 57.479 55.300 -0.620 0.000 1.076 72 M CB -1.200 30.673 32.600 -1.211 0.000 1.350 72 M HN 0.529 nan 8.290 nan 0.000 0.401 73 A N -1.584 121.032 122.820 -0.339 0.000 1.878 73 A HA -0.068 4.253 4.320 0.002 0.000 0.213 73 A C 2.140 179.690 177.584 -0.057 0.000 1.192 73 A CA 1.453 53.435 52.037 -0.092 0.000 0.619 73 A CB -0.550 18.408 19.000 -0.070 0.000 0.837 73 A HN 0.435 nan 8.150 nan 0.000 0.446 74 R N 0.359 120.797 120.500 -0.104 0.000 2.096 74 R HA -0.122 4.219 4.340 0.002 0.000 0.240 74 R C 1.057 177.329 176.300 -0.048 0.000 1.139 74 R CA 1.871 57.931 56.100 -0.068 0.000 0.952 74 R CB -0.203 30.047 30.300 -0.082 0.000 0.854 74 R HN 0.184 nan 8.270 nan 0.000 0.436 75 K N -0.377 119.982 120.400 -0.068 0.000 2.522 75 K HA 0.035 4.356 4.320 0.002 0.000 0.194 75 K C 1.016 177.606 176.600 -0.017 0.000 1.026 75 K CA 0.218 56.478 56.287 -0.045 0.000 1.119 75 K CB 0.350 32.810 32.500 -0.067 0.000 0.856 75 K HN 0.280 nan 8.250 nan 0.000 0.513 76 M N 0.104 119.701 119.600 -0.005 0.000 2.738 76 M HA 0.081 4.563 4.480 0.002 0.000 0.256 76 M C 1.637 177.957 176.300 0.034 0.000 1.253 76 M CA 1.067 56.389 55.300 0.036 0.000 1.223 76 M CB -0.331 32.320 32.600 0.085 0.000 1.263 76 M HN -0.066 nan 8.290 nan 0.000 0.521 77 K N 0.619 121.035 120.400 0.026 0.000 2.015 77 K HA -0.225 4.096 4.320 0.002 0.000 0.216 77 K C 1.384 178.000 176.600 0.027 0.000 1.052 77 K CA 2.063 58.365 56.287 0.026 0.000 0.937 77 K CB -0.419 32.092 32.500 0.017 0.000 0.719 77 K HN 0.281 nan 8.250 nan 0.000 0.446 78 D N -0.145 120.267 120.400 0.020 0.000 2.190 78 D HA -0.135 4.506 4.640 0.002 0.000 0.200 78 D C 1.707 178.027 176.300 0.033 0.000 0.992 78 D CA 1.315 55.330 54.000 0.024 0.000 0.854 78 D CB -0.526 40.283 40.800 0.014 0.000 0.936 78 D HN 0.186 nan 8.370 nan 0.000 0.462 79 T N 0.344 114.916 114.554 0.030 0.000 3.023 79 T HA -0.060 4.291 4.350 0.002 0.000 0.266 79 T C 1.181 175.903 174.700 0.037 0.000 1.093 79 T CA 0.679 62.799 62.100 0.033 0.000 1.129 79 T CB 0.090 68.976 68.868 0.030 0.000 0.899 79 T HN 0.101 nan 8.240 nan 0.000 0.491 80 D N 0.929 121.352 120.400 0.039 0.000 2.165 80 D HA 0.047 4.688 4.640 0.002 0.000 0.213 80 D C 2.381 178.714 176.300 0.054 0.000 0.983 80 D CA 0.820 54.846 54.000 0.042 0.000 0.881 80 D CB -0.386 40.437 40.800 0.038 0.000 1.028 80 D HN 0.145 nan 8.370 nan 0.000 0.457 81 S N 0.958 116.691 115.700 0.054 0.000 2.423 81 S HA -0.222 4.249 4.470 0.002 0.000 0.238 81 S C 1.568 176.223 174.600 0.092 0.000 1.028 81 S CA 1.229 59.469 58.200 0.068 0.000 1.000 81 S CB -0.106 63.127 63.200 0.054 0.000 0.797 81 S HN 0.215 nan 8.310 nan 0.000 0.487 82 E N 1.790 122.041 120.200 0.086 0.000 1.992 82 E HA -0.155 4.196 4.350 0.002 0.000 0.202 82 E C 2.021 178.701 176.600 0.133 0.000 1.007 82 E CA 1.292 57.763 56.400 0.117 0.000 0.857 82 E CB -0.454 29.296 29.700 0.083 0.000 0.796 82 E HN 0.203 nan 8.360 nan 0.000 0.486 83 E N 0.155 120.399 120.200 0.074 0.000 2.236 83 E HA -0.291 4.060 4.350 0.002 0.000 0.205 83 E C 1.966 178.615 176.600 0.081 0.000 1.028 83 E CA 1.574 58.002 56.400 0.046 0.000 0.827 83 E CB -0.162 29.556 29.700 0.030 0.000 0.735 83 E HN 0.263 nan 8.360 nan 0.000 0.470 84 E N 0.354 120.613 120.200 0.098 0.000 2.021 84 E HA -0.171 4.180 4.350 0.002 0.000 0.200 84 E C 1.972 178.673 176.600 0.168 0.000 1.015 84 E CA 1.626 58.093 56.400 0.112 0.000 0.824 84 E CB -0.244 29.521 29.700 0.107 0.000 0.762 84 E HN 0.409 nan 8.360 nan 0.000 0.454 85 I N -1.225 119.480 120.570 0.224 0.000 3.686 85 I HA 0.171 4.342 4.170 0.002 0.000 0.308 85 I C 1.287 177.632 176.117 0.380 0.000 1.254 85 I CA 0.652 62.161 61.300 0.348 0.000 1.175 85 I CB -0.019 38.230 38.000 0.414 0.000 1.009 85 I HN -0.053 nan 8.210 nan 0.000 0.459 86 R N 1.522 122.164 120.500 0.237 0.000 2.167 86 R HA 0.150 4.491 4.340 0.002 0.000 0.201 86 R C 1.946 178.295 176.300 0.082 0.000 1.024 86 R CA 0.775 56.927 56.100 0.087 0.000 1.053 86 R CB 0.000 30.261 30.300 -0.066 0.000 0.987 86 R HN 0.366 nan 8.270 nan 0.000 0.493 87 E N -0.152 120.103 120.200 0.091 0.000 2.106 87 E HA -0.111 4.240 4.350 0.002 0.000 0.192 87 E C 1.792 178.450 176.600 0.096 0.000 0.984 87 E CA 1.088 57.531 56.400 0.071 0.000 0.806 87 E CB -0.055 29.679 29.700 0.057 0.000 0.750 87 E HN 0.347 nan 8.360 nan 0.000 0.458 88 A N 1.111 124.025 122.820 0.156 0.000 1.865 88 A HA -0.222 4.099 4.320 0.002 0.000 0.217 88 A C 1.970 179.707 177.584 0.254 0.000 1.191 88 A CA 1.330 53.511 52.037 0.240 0.000 0.623 88 A CB -0.884 18.354 19.000 0.396 0.000 0.826 88 A HN 0.368 nan 8.150 nan 0.000 0.444 89 F N 0.181 120.050 119.950 -0.135 0.000 2.408 89 F HA -0.072 4.456 4.527 0.002 0.000 0.300 89 F C 2.242 178.008 175.800 -0.057 0.000 1.090 89 F CA 1.340 59.148 58.000 -0.321 0.000 1.427 89 F CB -0.082 38.624 39.000 -0.491 0.000 1.070 89 F HN 0.121 nan 8.300 nan 0.000 0.549 90 R N -0.665 119.888 120.500 0.089 0.000 2.119 90 R HA -0.061 4.280 4.340 0.002 0.000 0.222 90 R C 2.077 178.368 176.300 -0.015 0.000 1.088 90 R CA 1.465 57.584 56.100 0.032 0.000 0.984 90 R CB -0.188 30.136 30.300 0.040 0.000 0.884 90 R HN 0.323 nan 8.270 nan 0.000 0.447 91 V N -2.085 117.820 119.914 -0.015 0.000 2.446 91 V HA -0.050 4.071 4.120 0.002 0.000 0.244 91 V C 1.746 177.816 176.094 -0.041 0.000 1.039 91 V CA 1.072 63.338 62.300 -0.056 0.000 1.045 91 V CB -0.767 30.993 31.823 -0.105 0.000 0.681 91 V HN 0.031 nan 8.190 nan 0.000 0.459 92 F N 1.515 121.408 119.950 -0.095 0.000 2.192 92 F HA -0.128 4.397 4.527 -0.002 0.000 0.301 92 F C 1.720 177.394 175.800 -0.209 0.000 1.079 92 F CA 1.950 59.880 58.000 -0.117 0.000 1.303 92 F CB -0.363 38.582 39.000 -0.091 0.000 1.024 92 F HN 0.267 nan 8.300 nan 0.000 0.494 93 D N -0.038 120.281 120.400 -0.135 0.000 2.889 93 D HA 0.015 4.656 4.640 0.002 0.000 0.243 93 D C 1.679 177.932 176.300 -0.078 0.000 1.270 93 D CA -0.011 53.867 54.000 -0.203 0.000 0.838 93 D CB -0.353 40.176 40.800 -0.452 0.000 1.040 93 D HN 0.161 nan 8.370 nan 0.000 0.480 94 K N 0.419 120.805 120.400 -0.023 0.000 2.270 94 K HA -0.308 4.013 4.320 0.002 0.000 0.208 94 K C 1.132 177.721 176.600 -0.019 0.000 1.041 94 K CA 2.334 58.617 56.287 -0.008 0.000 0.935 94 K CB 0.001 32.509 32.500 0.012 0.000 0.731 94 K HN 0.299 nan 8.250 nan 0.000 0.482 95 D N -1.155 119.233 120.400 -0.020 0.000 2.392 95 D HA 0.019 4.660 4.640 0.002 0.000 0.206 95 D C 0.767 177.059 176.300 -0.013 0.000 1.046 95 D CA 0.715 54.707 54.000 -0.014 0.000 0.865 95 D CB -0.300 40.496 40.800 -0.006 0.000 0.969 95 D HN 0.355 nan 8.370 nan 0.000 0.509 96 G N 2.520 111.305 108.800 -0.025 0.000 2.290 96 G HA2 -0.312 3.649 3.960 0.002 0.000 0.270 96 G HA3 -0.312 3.649 3.960 0.002 0.000 0.270 96 G C 0.661 175.555 174.900 -0.009 0.000 0.891 96 G CA 0.701 45.789 45.100 -0.020 0.000 1.321 96 G HN 0.576 nan 8.290 nan 0.000 0.425 97 N N 0.661 119.362 118.700 0.001 0.000 2.368 97 N HA 0.281 5.022 4.740 0.002 0.000 0.178 97 N C 1.622 177.115 175.510 -0.029 0.000 1.076 97 N CA 1.270 54.328 53.050 0.013 0.000 0.889 97 N CB 0.473 38.990 38.487 0.050 0.000 1.040 97 N HN 1.516 nan 8.380 nan 0.000 0.463 98 G N -0.284 108.486 108.800 -0.051 0.000 3.465 98 G HA2 -0.032 3.929 3.960 0.002 0.000 0.196 98 G HA3 -0.032 3.929 3.960 0.002 0.000 0.196 98 G C -0.594 174.254 174.900 -0.088 0.000 1.170 98 G CA -0.457 44.539 45.100 -0.173 0.000 0.887 98 G HN 0.170 nan 8.290 nan 0.000 0.444 99 F N 1.303 121.358 119.950 0.176 0.000 2.470 99 F HA 0.773 5.301 4.527 0.001 0.000 0.329 99 F C 0.286 176.103 175.800 0.029 0.000 1.072 99 F CA -1.326 56.785 58.000 0.185 0.000 0.989 99 F CB 1.730 40.813 39.000 0.138 0.000 1.193 99 F HN 0.171 nan 8.300 nan 0.000 0.481 100 I N 1.759 122.446 120.570 0.195 0.000 2.297 100 I HA 0.438 4.609 4.170 0.002 0.000 0.291 100 I C 0.161 176.325 176.117 0.078 0.000 1.033 100 I CA -0.029 61.289 61.300 0.031 0.000 1.253 100 I CB 0.107 38.025 38.000 -0.136 0.000 1.396 100 I HN 0.548 nan 8.210 nan 0.000 0.476 101 S N 5.443 121.181 115.700 0.064 0.000 2.633 101 S HA 0.535 5.006 4.470 0.002 0.000 0.257 101 S C 1.289 175.916 174.600 0.046 0.000 1.265 101 S CA -0.172 58.058 58.200 0.051 0.000 0.980 101 S CB 0.764 63.990 63.200 0.045 0.000 1.017 101 S HN 0.895 nan 8.310 nan 0.000 0.577 102 A N 0.083 122.926 122.820 0.038 0.000 1.975 102 A HA 0.403 4.724 4.320 0.002 0.000 0.215 102 A C 2.217 179.834 177.584 0.055 0.000 1.170 102 A CA 0.969 53.029 52.037 0.039 0.000 0.656 102 A CB -1.396 17.620 19.000 0.026 0.000 0.821 102 A HN 1.081 nan 8.150 nan 0.000 0.449 103 A N -0.182 122.670 122.820 0.053 0.000 1.968 103 A HA -0.078 4.243 4.320 0.002 0.000 0.217 103 A C 1.884 179.525 177.584 0.094 0.000 1.169 103 A CA 1.532 53.605 52.037 0.061 0.000 0.638 103 A CB -0.324 18.699 19.000 0.039 0.000 0.812 103 A HN 0.590 nan 8.150 nan 0.000 0.446 104 E N -0.561 119.696 120.200 0.096 0.000 2.076 104 E HA -0.052 4.299 4.350 0.002 0.000 0.190 104 E C 1.965 178.682 176.600 0.196 0.000 0.979 104 E CA 0.482 56.962 56.400 0.133 0.000 0.807 104 E CB -0.125 29.632 29.700 0.094 0.000 0.761 104 E HN 0.490 nan 8.360 nan 0.000 0.454 105 L N 1.340 122.666 121.223 0.172 0.000 2.046 105 L HA -0.180 4.161 4.340 0.002 0.000 0.208 105 L C 2.354 179.339 176.870 0.191 0.000 1.077 105 L CA 1.714 56.686 54.840 0.221 0.000 0.747 105 L CB -0.436 41.688 42.059 0.108 0.000 0.896 105 L HN 0.097 nan 8.230 nan 0.000 0.432 106 R N -1.292 119.288 120.500 0.134 0.000 2.070 106 R HA -0.250 4.091 4.340 0.002 0.000 0.233 106 R C 2.389 178.754 176.300 0.108 0.000 1.137 106 R CA 1.782 57.943 56.100 0.101 0.000 0.945 106 R CB -0.412 29.938 30.300 0.082 0.000 0.845 106 R HN 0.466 nan 8.270 nan 0.000 0.430 107 H N 0.180 119.281 119.070 0.051 0.000 2.265 107 H HA -0.145 4.413 4.556 0.003 0.000 0.293 107 H C 1.867 177.211 175.328 0.026 0.000 1.089 107 H CA 2.440 58.507 56.048 0.032 0.000 1.244 107 H CB -0.458 29.318 29.762 0.024 0.000 1.355 107 H HN 0.008 nan 8.280 nan 0.000 0.485 108 V N 0.426 120.347 119.914 0.011 0.000 2.214 108 V HA -0.347 3.774 4.120 0.002 0.000 0.245 108 V C 2.642 178.671 176.094 -0.109 0.000 1.047 108 V CA 2.159 64.395 62.300 -0.106 0.000 0.998 108 V CB -0.697 31.072 31.823 -0.091 0.000 0.633 108 V HN 0.450 nan 8.190 nan 0.000 0.446 109 M N -0.029 119.583 119.600 0.020 0.000 2.195 109 M HA -0.217 4.264 4.480 0.002 0.000 0.254 109 M C 1.907 178.193 176.300 -0.024 0.000 1.083 109 M CA 2.132 57.452 55.300 0.034 0.000 1.069 109 M CB -1.689 30.964 32.600 0.088 0.000 1.364 109 M HN 0.485 nan 8.290 nan 0.000 0.403 110 T N -1.863 112.654 114.554 -0.062 0.000 3.040 110 T HA 0.062 4.413 4.350 0.002 0.000 0.250 110 T C 1.422 176.033 174.700 -0.149 0.000 1.058 110 T CA 0.298 62.352 62.100 -0.077 0.000 0.988 110 T CB -0.090 68.752 68.868 -0.045 0.000 0.993 110 T HN 0.384 nan 8.240 nan 0.000 0.519 111 N N 0.393 118.949 118.700 -0.241 0.000 2.416 111 N HA 0.133 4.874 4.740 0.002 0.000 0.177 111 N C 1.413 176.825 175.510 -0.164 0.000 1.036 111 N CA 0.454 53.326 53.050 -0.298 0.000 0.901 111 N CB 0.158 38.354 38.487 -0.485 0.000 0.976 111 N HN 0.126 nan 8.380 nan 0.000 0.444 112 L N -1.989 119.157 121.223 -0.128 0.000 2.276 112 L HA 0.366 4.707 4.340 0.002 0.000 0.194 112 L C 1.547 178.384 176.870 -0.055 0.000 1.099 112 L CA 1.697 56.485 54.840 -0.086 0.000 0.800 112 L CB -0.574 41.437 42.059 -0.080 0.000 0.994 112 L HN 0.332 nan 8.230 nan 0.000 0.475 113 G N -1.331 107.444 108.800 -0.042 0.000 4.554 113 G HA2 -0.004 3.957 3.960 0.002 0.000 0.210 113 G HA3 -0.004 3.957 3.960 0.002 0.000 0.210 113 G C -0.109 174.783 174.900 -0.013 0.000 0.674 113 G CA -0.347 44.738 45.100 -0.025 0.000 0.801 113 G HN 0.208 nan 8.290 nan 0.000 0.555 114 E N 0.737 120.933 120.200 -0.006 0.000 2.244 114 E HA 0.685 5.036 4.350 0.002 0.000 0.266 114 E C -0.622 175.981 176.600 0.005 0.000 0.914 114 E CA -0.550 55.852 56.400 0.004 0.000 0.794 114 E CB 1.474 31.182 29.700 0.013 0.000 1.210 114 E HN -0.072 nan 8.360 nan 0.000 0.414 115 K N 2.650 123.054 120.400 0.008 0.000 2.521 115 K HA 0.358 4.679 4.320 0.002 0.000 0.248 115 K C -1.179 175.430 176.600 0.014 0.000 0.978 115 K CA -0.753 55.541 56.287 0.011 0.000 0.947 115 K CB 0.989 33.494 32.500 0.008 0.000 1.165 115 K HN 0.266 nan 8.250 nan 0.000 0.445 116 L N 1.374 122.609 121.223 0.020 0.000 2.322 116 L HA 0.369 4.710 4.340 0.002 0.000 0.279 116 L C 0.829 177.711 176.870 0.020 0.000 1.036 116 L CA -0.187 54.666 54.840 0.020 0.000 0.807 116 L CB 1.513 43.587 42.059 0.025 0.000 1.226 116 L HN 0.434 nan 8.230 nan 0.000 0.433 117 T N 0.481 115.045 114.554 0.016 0.000 2.828 117 T HA 0.043 4.394 4.350 0.002 0.000 0.290 117 T C 0.679 175.389 174.700 0.017 0.000 1.019 117 T CA -0.369 61.740 62.100 0.015 0.000 1.031 117 T CB 0.569 69.444 68.868 0.011 0.000 1.001 117 T HN 0.558 nan 8.240 nan 0.000 0.531 118 D N 0.884 121.294 120.400 0.017 0.000 2.104 118 D HA -0.101 4.540 4.640 0.002 0.000 0.194 118 D C 2.010 178.317 176.300 0.013 0.000 0.994 118 D CA 1.300 55.310 54.000 0.017 0.000 0.830 118 D CB -0.172 40.637 40.800 0.015 0.000 0.959 118 D HN 0.697 nan 8.370 nan 0.000 0.452 119 E N 0.443 120.649 120.200 0.010 0.000 2.086 119 E HA -0.245 4.106 4.350 0.002 0.000 0.205 119 E C 1.743 178.346 176.600 0.006 0.000 1.027 119 E CA 1.613 58.017 56.400 0.006 0.000 0.830 119 E CB 0.057 29.760 29.700 0.005 0.000 0.751 119 E HN 0.403 nan 8.360 nan 0.000 0.456 120 E N -0.691 119.513 120.200 0.008 0.000 2.274 120 E HA -0.100 4.251 4.350 0.002 0.000 0.194 120 E C 1.978 178.584 176.600 0.010 0.000 0.996 120 E CA 0.661 57.066 56.400 0.008 0.000 0.840 120 E CB 0.366 30.072 29.700 0.010 0.000 0.772 120 E HN 0.179 nan 8.360 nan 0.000 0.491 121 V N 1.313 121.235 119.914 0.014 0.000 2.575 121 V HA -0.126 3.995 4.120 0.002 0.000 0.242 121 V C 1.699 177.799 176.094 0.010 0.000 1.045 121 V CA 1.233 63.544 62.300 0.018 0.000 1.065 121 V CB -0.049 31.792 31.823 0.030 0.000 0.717 121 V HN 0.101 nan 8.190 nan 0.000 0.467 122 D N 0.192 120.597 120.400 0.008 0.000 2.178 122 D HA -0.205 4.437 4.640 0.002 0.000 0.201 122 D C 2.104 178.402 176.300 -0.003 0.000 0.980 122 D CA 1.535 55.536 54.000 0.003 0.000 0.842 122 D CB 0.071 40.872 40.800 0.002 0.000 0.948 122 D HN 0.667 nan 8.370 nan 0.000 0.472 123 E N -0.510 119.688 120.200 -0.003 0.000 2.358 123 E HA -0.086 4.265 4.350 0.002 0.000 0.195 123 E C 1.999 178.592 176.600 -0.011 0.000 1.010 123 E CA 0.298 56.694 56.400 -0.007 0.000 0.856 123 E CB 0.016 29.713 29.700 -0.005 0.000 0.795 123 E HN 0.144 nan 8.360 nan 0.000 0.504 124 M N -0.137 119.457 119.600 -0.010 0.000 2.216 124 M HA -0.015 4.466 4.480 0.002 0.000 0.264 124 M C 1.334 177.619 176.300 -0.026 0.000 1.080 124 M CA 0.860 56.149 55.300 -0.018 0.000 1.153 124 M CB 0.072 32.666 32.600 -0.011 0.000 1.356 124 M HN 0.155 nan 8.290 nan 0.000 0.432 125 I N 0.612 121.172 120.570 -0.016 0.000 2.058 125 I HA -0.290 3.881 4.170 0.002 0.000 0.235 125 I C 2.326 178.433 176.117 -0.016 0.000 1.053 125 I CA 1.695 62.988 61.300 -0.012 0.000 1.313 125 I CB -1.280 36.717 38.000 -0.005 0.000 1.039 125 I HN 0.263 nan 8.210 nan 0.000 0.396 126 R N 0.157 120.648 120.500 -0.016 0.000 2.133 126 R HA -0.252 4.089 4.340 0.002 0.000 0.245 126 R C 2.243 178.530 176.300 -0.021 0.000 1.137 126 R CA 1.935 58.025 56.100 -0.018 0.000 0.947 126 R CB -0.562 29.729 30.300 -0.015 0.000 0.865 126 R HN 0.488 nan 8.270 nan 0.000 0.437 127 E N -0.533 119.654 120.200 -0.023 0.000 2.219 127 E HA -0.186 4.165 4.350 0.002 0.000 0.198 127 E C 1.308 177.888 176.600 -0.034 0.000 0.998 127 E CA 1.329 57.712 56.400 -0.028 0.000 0.818 127 E CB 0.064 29.745 29.700 -0.032 0.000 0.741 127 E HN 0.402 nan 8.360 nan 0.000 0.477 128 A N 0.372 123.172 122.820 -0.033 0.000 2.390 128 A HA 0.035 4.356 4.320 0.002 0.000 0.232 128 A C 0.211 177.788 177.584 -0.011 0.000 1.233 128 A CA -0.286 51.731 52.037 -0.034 0.000 0.907 128 A CB 0.496 19.465 19.000 -0.053 0.000 0.967 128 A HN -0.028 nan 8.150 nan 0.000 0.512 129 D N 0.349 120.742 120.400 -0.013 0.000 2.396 129 D HA 0.426 5.067 4.640 0.002 0.000 0.225 129 D C 0.838 177.129 176.300 -0.016 0.000 1.121 129 D CA -0.135 53.858 54.000 -0.012 0.000 0.853 129 D CB 0.399 41.185 40.800 -0.022 0.000 1.043 129 D HN 0.258 nan 8.370 nan 0.000 0.500 130 I N 1.956 122.520 120.570 -0.010 0.000 3.265 130 I HA -0.013 4.158 4.170 0.002 0.000 0.282 130 I C 1.373 177.483 176.117 -0.011 0.000 1.207 130 I CA 0.259 61.553 61.300 -0.010 0.000 1.449 130 I CB 0.114 38.110 38.000 -0.006 0.000 1.121 130 I HN 0.377 nan 8.210 nan 0.000 0.442 131 D N 1.450 121.841 120.400 -0.015 0.000 2.339 131 D HA -0.005 4.636 4.640 0.002 0.000 0.217 131 D C 1.265 177.539 176.300 -0.043 0.000 1.050 131 D CA 0.252 54.239 54.000 -0.023 0.000 0.856 131 D CB -0.200 40.591 40.800 -0.015 0.000 0.922 131 D HN 0.221 nan 8.370 nan 0.000 0.518 132 G N 2.564 111.338 108.800 -0.042 0.000 2.357 132 G HA2 -0.277 3.684 3.960 0.002 0.000 0.282 132 G HA3 -0.277 3.684 3.960 0.002 0.000 0.282 132 G C 0.393 175.254 174.900 -0.065 0.000 0.910 132 G CA 0.752 45.825 45.100 -0.046 0.000 1.267 132 G HN 0.565 nan 8.290 nan 0.000 0.476 133 D N -1.100 119.240 120.400 -0.101 0.000 2.441 133 D HA 0.294 4.936 4.640 0.002 0.000 0.210 133 D C 1.786 178.009 176.300 -0.128 0.000 1.102 133 D CA 0.625 54.541 54.000 -0.140 0.000 0.840 133 D CB -0.298 40.352 40.800 -0.251 0.000 0.990 133 D HN 1.459 nan 8.370 nan 0.000 0.505 134 G N 0.347 109.089 108.800 -0.097 0.000 2.241 134 G HA2 -0.311 3.650 3.960 0.002 0.000 0.244 134 G HA3 -0.311 3.650 3.960 0.002 0.000 0.244 134 G C 0.300 175.164 174.900 -0.060 0.000 0.998 134 G CA 0.396 45.457 45.100 -0.066 0.000 0.621 134 G HN 0.536 nan 8.290 nan 0.000 0.519 135 Q N -0.896 118.842 119.800 -0.105 0.000 2.293 135 Q HA 0.752 5.093 4.340 0.002 0.000 0.216 135 Q C -0.581 175.424 176.000 0.009 0.000 1.003 135 Q CA -0.289 55.478 55.803 -0.060 0.000 0.995 135 Q CB 2.411 31.075 28.738 -0.123 0.000 1.172 135 Q HN 0.621 nan 8.270 nan 0.000 0.518 136 V N 2.635 122.648 119.914 0.164 0.000 2.488 136 V HA 0.385 4.506 4.120 0.002 0.000 0.293 136 V C -1.326 175.118 176.094 0.584 0.000 1.027 136 V CA -0.510 61.957 62.300 0.278 0.000 0.862 136 V CB 1.277 33.222 31.823 0.203 0.000 1.008 136 V HN 0.910 nan 8.190 nan 0.000 0.428 137 N N 4.602 123.671 118.700 0.616 0.000 2.515 137 N HA 0.106 4.847 4.740 0.002 0.000 0.279 137 N C 0.872 176.544 175.510 0.270 0.000 1.164 137 N CA -0.412 53.030 53.050 0.653 0.000 0.982 137 N CB 1.220 40.156 38.487 0.748 0.000 1.170 137 N HN 0.639 nan 8.380 nan 0.000 0.474 138 Y N 1.327 121.361 120.300 -0.443 0.000 2.062 138 Y HA -0.374 4.177 4.550 0.002 0.000 0.273 138 Y C 1.756 177.536 175.900 -0.199 0.000 1.206 138 Y CA 2.532 60.068 58.100 -0.939 0.000 1.125 138 Y CB -0.404 37.538 38.460 -0.863 0.000 0.951 138 Y HN 0.757 nan 8.280 nan 0.000 0.501 139 E N -0.148 119.957 120.200 -0.157 0.000 2.026 139 E HA -0.307 4.044 4.350 0.002 0.000 0.206 139 E C 2.029 178.597 176.600 -0.054 0.000 1.028 139 E CA 1.965 58.312 56.400 -0.089 0.000 0.845 139 E CB -0.558 29.172 29.700 0.050 0.000 0.772 139 E HN 0.607 nan 8.360 nan 0.000 0.462 140 E N 0.344 120.574 120.200 0.049 0.000 2.085 140 E HA -0.185 4.166 4.350 0.002 0.000 0.194 140 E C 1.748 178.373 176.600 0.041 0.000 0.994 140 E CA 1.086 57.514 56.400 0.046 0.000 0.801 140 E CB -0.302 29.448 29.700 0.082 0.000 0.743 140 E HN 0.205 nan 8.360 nan 0.000 0.453 141 F N 1.053 120.981 119.950 -0.038 0.000 2.025 141 F HA -0.348 4.181 4.527 0.003 0.000 0.297 141 F C 2.322 178.035 175.800 -0.145 0.000 1.171 141 F CA 1.963 59.945 58.000 -0.030 0.000 1.204 141 F CB -0.936 38.144 39.000 0.134 0.000 0.948 141 F HN -0.059 nan 8.300 nan 0.000 0.512 142 V N 0.146 120.072 119.914 0.020 0.000 2.453 142 V HA -0.321 3.801 4.120 0.002 0.000 0.252 142 V C 2.173 178.157 176.094 -0.184 0.000 1.068 142 V CA 2.877 65.079 62.300 -0.163 0.000 1.070 142 V CB -0.874 30.721 31.823 -0.380 0.000 0.664 142 V HN 0.731 nan 8.190 nan 0.000 0.461 143 T N -0.090 114.374 114.554 -0.151 0.000 2.699 143 T HA -0.244 4.107 4.350 0.002 0.000 0.268 143 T C 1.609 176.230 174.700 -0.132 0.000 1.036 143 T CA 2.361 64.395 62.100 -0.110 0.000 1.147 143 T CB -0.274 68.550 68.868 -0.073 0.000 0.862 143 T HN 0.430 nan 8.240 nan 0.000 0.446 144 M N 0.320 119.812 119.600 -0.180 0.000 2.113 144 M HA 0.253 4.734 4.480 0.002 0.000 0.252 144 M C 1.047 177.166 176.300 -0.301 0.000 1.122 144 M CA 1.219 56.385 55.300 -0.225 0.000 1.119 144 M CB -0.359 32.093 32.600 -0.245 0.000 1.235 144 M HN 0.041 nan 8.290 nan 0.000 0.432 145 M N 1.580 120.844 119.600 -0.561 0.000 3.282 145 M HA 0.051 4.532 4.480 0.002 0.000 0.242 145 M C -0.654 175.458 176.300 -0.314 0.000 1.568 145 M CA 0.882 55.822 55.300 -0.600 0.000 1.668 145 M CB -1.580 30.364 32.600 -1.093 0.000 1.236 145 M HN 0.644 nan 8.290 nan 0.000 0.527 146 T N -2.578 111.877 114.554 -0.166 0.000 3.908 146 T HA -0.006 4.345 4.350 0.002 0.000 0.282 146 T C 1.459 176.123 174.700 -0.060 0.000 0.854 146 T CA 0.244 62.305 62.100 -0.065 0.000 1.194 146 T CB -0.111 68.733 68.868 -0.040 0.000 0.975 146 T HN 0.394 nan 8.240 nan 0.000 0.426 147 S N 1.668 117.321 115.700 -0.078 0.000 2.359 147 S HA 0.055 4.527 4.470 0.002 0.000 0.224 147 S C 0.864 175.423 174.600 -0.068 0.000 1.035 147 S CA 1.262 59.423 58.200 -0.066 0.000 1.018 147 S CB -0.002 63.153 63.200 -0.076 0.000 0.876 147 S HN 0.508 nan 8.310 nan 0.000 0.448 148 K N 0.000 120.341 120.400 -0.099 0.000 2.780 148 K HA 0.000 4.321 4.320 0.002 0.000 0.191 148 K CA 0.000 56.227 56.287 -0.100 0.000 0.838 148 K CB 0.000 32.444 32.500 -0.094 0.000 1.064 148 K HN 0.000 nan 8.250 nan 0.000 0.543