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 1qhh_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNFLSEQLLA HLNKEQQEAV RTTEGPLLIM AGAGSGKTRV LTHRIAYLMA DATA SEQUENCE EKHVAPWNIL AITFTNKAAR EMRERVQSLL GGAAEDVWIS TFHSMCVRIL DATA SEQUENCE RRDIDRIGIN RNFSILDPTD QLSVMKTILK EKNIDPKKFE PRTILGTISA DATA SEQUENCE AKNELLPPEQ FAKR 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 0.000 176.344 176.300 0.073 0.000 1.140 1 M CA 0.000 55.334 55.300 0.056 0.000 0.988 1 M CB 0.000 32.642 32.600 0.070 0.000 1.302 2 N N 0.769 119.522 118.700 0.088 0.000 2.629 2 N HA 0.532 5.272 4.740 0.000 0.000 0.279 2 N C 0.281 175.947 175.510 0.259 0.000 1.344 2 N CA -0.591 52.562 53.050 0.170 0.000 0.789 2 N CB 0.986 39.523 38.487 0.083 0.000 1.508 2 N HN 0.203 nan 8.380 nan 0.000 0.516 3 F N 0.168 120.122 119.950 0.006 0.000 2.111 3 F HA -0.170 4.357 4.527 0.000 0.000 0.300 3 F C 2.220 178.025 175.800 0.009 0.000 1.088 3 F CA 0.788 58.792 58.000 0.006 0.000 1.243 3 F CB -1.033 37.969 39.000 0.004 0.000 0.996 3 F HN 0.415 nan 8.300 nan 0.000 0.483 4 L N -0.157 121.179 121.223 0.189 0.000 2.068 4 L HA -0.096 4.244 4.340 0.000 0.000 0.204 4 L C 2.398 179.325 176.870 0.096 0.000 1.076 4 L CA 1.697 56.598 54.840 0.102 0.000 0.753 4 L CB -1.102 40.980 42.059 0.039 0.000 0.910 4 L HN 0.011 nan 8.230 nan 0.000 0.439 5 S N -0.401 115.351 115.700 0.087 0.000 2.368 5 S HA -0.207 4.263 4.470 0.000 0.000 0.225 5 S C 1.760 176.459 174.600 0.166 0.000 1.030 5 S CA 1.520 59.802 58.200 0.136 0.000 0.999 5 S CB -0.436 62.814 63.200 0.083 0.000 0.844 5 S HN 0.530 nan 8.310 nan 0.000 0.459 6 E N 1.001 121.277 120.200 0.125 0.000 2.110 6 E HA -0.166 4.184 4.350 0.000 0.000 0.193 6 E C 2.137 178.777 176.600 0.066 0.000 0.988 6 E CA 0.837 57.290 56.400 0.088 0.000 0.804 6 E CB -0.128 29.607 29.700 0.058 0.000 0.745 6 E HN 0.515 nan 8.360 nan 0.000 0.458 7 Q N 0.073 119.915 119.800 0.069 0.000 2.435 7 Q HA -0.015 4.325 4.340 0.000 0.000 0.207 7 Q C 1.892 177.945 176.000 0.088 0.000 0.956 7 Q CA 0.209 56.030 55.803 0.030 0.000 0.917 7 Q CB 0.282 29.037 28.738 0.028 0.000 0.997 7 Q HN 0.284 nan 8.270 nan 0.000 0.497 8 L N -0.658 120.665 121.223 0.166 0.000 2.102 8 L HA -0.098 4.242 4.340 0.000 0.000 0.202 8 L C 1.998 179.058 176.870 0.316 0.000 1.076 8 L CA 0.682 55.709 54.840 0.310 0.000 0.761 8 L CB -0.221 41.992 42.059 0.257 0.000 0.921 8 L HN 0.231 nan 8.230 nan 0.000 0.444 9 L N 0.111 121.435 121.223 0.168 0.000 2.141 9 L HA -0.052 4.288 4.340 0.000 0.000 0.209 9 L C 1.737 178.639 176.870 0.053 0.000 1.094 9 L CA 0.361 55.245 54.840 0.073 0.000 0.763 9 L CB -0.438 41.642 42.059 0.035 0.000 0.908 9 L HN 0.188 nan 8.230 nan 0.000 0.437 10 A N -1.484 121.359 122.820 0.038 0.000 3.029 10 A HA 0.057 4.377 4.320 0.000 0.000 0.251 10 A C 0.645 178.213 177.584 -0.026 0.000 1.749 10 A CA 0.315 52.344 52.037 -0.014 0.000 1.386 10 A CB -0.922 18.043 19.000 -0.058 0.000 1.043 10 A HN 0.566 nan 8.150 nan 0.000 0.638 11 H N -1.087 117.971 119.070 -0.019 0.000 3.774 11 H HA 0.258 4.814 4.556 0.000 0.000 0.262 11 H C -0.551 174.710 175.328 -0.111 0.000 1.114 11 H CA -0.326 55.693 56.048 -0.049 0.000 1.194 11 H CB 0.394 30.139 29.762 -0.027 0.000 1.536 11 H HN 0.451 nan 8.280 nan 0.000 0.860 12 L N 2.026 123.256 121.223 0.012 0.000 2.333 12 L HA 0.311 4.651 4.340 0.000 0.000 0.269 12 L C 0.042 176.890 176.870 -0.036 0.000 1.010 12 L CA -1.247 53.556 54.840 -0.062 0.000 0.818 12 L CB 1.551 43.552 42.059 -0.097 0.000 1.306 12 L HN 0.246 nan 8.230 nan 0.000 0.430 13 N N 1.145 119.819 118.700 -0.044 0.000 2.322 13 N HA 0.061 4.801 4.740 0.000 0.000 0.270 13 N C 0.599 176.088 175.510 -0.036 0.000 1.286 13 N CA -0.520 52.511 53.050 -0.032 0.000 0.948 13 N CB 0.361 38.830 38.487 -0.030 0.000 1.164 13 N HN 0.648 nan 8.380 nan 0.000 0.551 14 K N -0.823 119.559 120.400 -0.029 0.000 2.147 14 K HA -0.131 4.190 4.320 0.000 0.000 0.205 14 K C 0.688 177.267 176.600 -0.036 0.000 1.049 14 K CA 1.487 57.756 56.287 -0.030 0.000 0.936 14 K CB -0.122 32.365 32.500 -0.023 0.000 0.722 14 K HN 0.508 nan 8.250 nan 0.000 0.446 15 E N 1.182 121.361 120.200 -0.034 0.000 2.122 15 E HA -0.056 4.294 4.350 0.000 0.000 0.190 15 E C 2.181 178.755 176.600 -0.045 0.000 0.977 15 E CA 1.002 57.382 56.400 -0.035 0.000 0.820 15 E CB 0.025 29.708 29.700 -0.028 0.000 0.770 15 E HN 0.382 nan 8.360 nan 0.000 0.462 16 Q N 0.479 120.248 119.800 -0.052 0.000 2.030 16 Q HA -0.216 4.124 4.340 0.000 0.000 0.204 16 Q C 2.228 178.180 176.000 -0.080 0.000 0.986 16 Q CA 1.527 57.290 55.803 -0.066 0.000 0.843 16 Q CB -0.187 28.503 28.738 -0.081 0.000 0.904 16 Q HN 0.362 nan 8.270 nan 0.000 0.420 17 Q N 0.220 119.971 119.800 -0.082 0.000 2.197 17 Q HA -0.252 4.088 4.340 0.000 0.000 0.207 17 Q C 1.831 177.759 176.000 -0.120 0.000 0.984 17 Q CA 1.621 57.362 55.803 -0.103 0.000 0.869 17 Q CB -0.066 28.625 28.738 -0.078 0.000 0.906 17 Q HN 0.375 nan 8.270 nan 0.000 0.426 18 E N -0.006 120.143 120.200 -0.085 0.000 2.385 18 E HA -0.004 4.346 4.350 0.000 0.000 0.194 18 E C 1.650 178.207 176.600 -0.073 0.000 1.013 18 E CA 0.723 57.078 56.400 -0.075 0.000 0.866 18 E CB 0.072 29.744 29.700 -0.047 0.000 0.832 18 E HN 0.282 nan 8.360 nan 0.000 0.500 19 A N 0.457 123.235 122.820 -0.070 0.000 1.874 19 A HA -0.029 4.292 4.320 0.000 0.000 0.214 19 A C 2.356 179.895 177.584 -0.076 0.000 1.189 19 A CA 1.178 53.182 52.037 -0.054 0.000 0.615 19 A CB -0.702 18.273 19.000 -0.041 0.000 0.830 19 A HN 0.191 nan 8.150 nan 0.000 0.443 20 V N 0.148 119.990 119.914 -0.121 0.000 2.568 20 V HA -0.247 3.873 4.120 0.000 0.000 0.253 20 V C 2.492 178.366 176.094 -0.368 0.000 1.072 20 V CA 2.270 64.451 62.300 -0.198 0.000 1.084 20 V CB -0.822 30.869 31.823 -0.220 0.000 0.676 20 V HN 0.541 nan 8.190 nan 0.000 0.469 21 R N -1.079 119.222 120.500 -0.333 0.000 2.265 21 R HA 0.092 4.432 4.340 0.000 0.000 0.194 21 R C 0.731 177.004 176.300 -0.046 0.000 0.931 21 R CA 0.195 56.129 56.100 -0.276 0.000 1.032 21 R CB 0.066 30.239 30.300 -0.212 0.000 0.980 21 R HN 0.317 nan 8.270 nan 0.000 0.497 22 T N 1.513 116.044 114.554 -0.038 0.000 2.992 22 T HA 0.043 4.393 4.350 0.000 0.000 0.299 22 T C 1.090 175.802 174.700 0.020 0.000 1.027 22 T CA 0.038 62.139 62.100 0.001 0.000 1.001 22 T CB 1.080 69.944 68.868 -0.007 0.000 1.005 22 T HN 0.296 nan 8.240 nan 0.000 0.599 23 T N -0.521 114.065 114.554 0.053 0.000 3.044 23 T HA 0.122 4.472 4.350 0.000 0.000 0.255 23 T C 0.547 175.269 174.700 0.036 0.000 1.073 23 T CA -0.019 62.119 62.100 0.063 0.000 1.125 23 T CB 0.375 69.311 68.868 0.114 0.000 0.908 23 T HN 0.312 nan 8.240 nan 0.000 0.480 24 E N 1.485 121.703 120.200 0.030 0.000 2.204 24 E HA 0.597 4.947 4.350 0.000 0.000 0.276 24 E C 0.679 177.287 176.600 0.014 0.000 0.974 24 E CA -0.153 56.258 56.400 0.018 0.000 0.815 24 E CB 1.267 30.977 29.700 0.017 0.000 1.119 24 E HN 0.561 nan 8.360 nan 0.000 0.393 25 G N 3.023 111.829 108.800 0.010 0.000 2.756 25 G HA2 -0.127 3.833 3.960 0.000 0.000 0.678 25 G HA3 -0.127 3.833 3.960 0.000 0.000 0.678 25 G C -2.465 172.441 174.900 0.010 0.000 1.349 25 G CA -0.935 44.170 45.100 0.009 0.000 0.847 25 G HN 0.509 nan 8.290 nan 0.000 0.548 26 P HA 0.573 nan 4.420 nan 0.000 0.276 26 P C -0.848 176.459 177.300 0.012 0.000 1.235 26 P CA -0.266 62.841 63.100 0.012 0.000 0.772 26 P CB 1.571 33.279 31.700 0.013 0.000 0.871 27 L N 4.349 125.580 121.223 0.013 0.000 2.406 27 L HA 0.454 4.795 4.340 0.000 0.000 0.272 27 L C -1.444 175.435 176.870 0.014 0.000 0.980 27 L CA -0.994 53.853 54.840 0.011 0.000 0.831 27 L CB 1.792 43.856 42.059 0.008 0.000 1.253 27 L HN 0.207 nan 8.230 nan 0.000 0.406 28 L N 6.474 127.704 121.223 0.013 0.000 2.272 28 L HA 0.600 4.940 4.340 0.000 0.000 0.289 28 L C -0.943 175.933 176.870 0.011 0.000 1.032 28 L CA 0.010 54.859 54.840 0.016 0.000 0.810 28 L CB 1.027 43.096 42.059 0.017 0.000 1.205 28 L HN 0.563 nan 8.230 nan 0.000 0.422 29 I N 6.478 127.055 120.570 0.012 0.000 2.306 29 I HA 0.273 4.443 4.170 0.000 0.000 0.288 29 I C -0.231 175.890 176.117 0.006 0.000 1.036 29 I CA -0.275 61.028 61.300 0.005 0.000 1.221 29 I CB 1.021 39.024 38.000 0.004 0.000 1.385 29 I HN 0.469 nan 8.210 nan 0.000 0.472 30 M N 6.102 125.704 119.600 0.002 0.000 2.151 30 M HA 0.341 4.822 4.480 0.000 0.000 0.349 30 M C 0.053 176.351 176.300 -0.003 0.000 1.284 30 M CA -0.178 55.123 55.300 0.001 0.000 1.173 30 M CB 0.782 33.382 32.600 0.000 0.000 1.469 30 M HN 0.557 nan 8.290 nan 0.000 0.439 31 A N 3.318 126.136 122.820 -0.004 0.000 2.253 31 A HA 0.709 5.029 4.320 0.000 0.000 0.316 31 A C 0.722 178.300 177.584 -0.010 0.000 1.327 31 A CA -0.507 51.526 52.037 -0.008 0.000 0.917 31 A CB 0.317 19.313 19.000 -0.007 0.000 1.162 31 A HN 0.871 nan 8.150 nan 0.000 0.535 32 G N 1.077 109.870 108.800 -0.012 0.000 2.651 32 G HA2 0.540 4.500 3.960 0.000 0.000 0.260 32 G HA3 0.540 4.500 3.960 0.000 0.000 0.260 32 G C 0.533 175.425 174.900 -0.014 0.000 1.216 32 G CA 0.060 45.152 45.100 -0.013 0.000 0.913 32 G HN 1.483 nan 8.290 nan 0.000 0.535 33 A N -1.057 121.755 122.820 -0.014 0.000 2.511 33 A HA 0.514 4.834 4.320 0.000 0.000 0.242 33 A C 1.597 179.172 177.584 -0.015 0.000 1.069 33 A CA 1.072 53.100 52.037 -0.015 0.000 0.763 33 A CB -0.423 18.568 19.000 -0.014 0.000 1.001 33 A HN 2.592 nan 8.150 nan 0.000 0.498 34 G N 1.288 110.079 108.800 -0.015 0.000 2.179 34 G HA2 -0.231 3.729 3.960 0.000 0.000 0.257 34 G HA3 -0.231 3.729 3.960 0.000 0.000 0.257 34 G C 0.788 175.676 174.900 -0.020 0.000 1.010 34 G CA 1.175 46.265 45.100 -0.017 0.000 0.736 34 G HN 2.131 nan 8.290 nan 0.000 0.513 35 S N -0.926 114.762 115.700 -0.020 0.000 2.540 35 S HA 0.480 4.950 4.470 0.000 0.000 0.218 35 S C 1.615 176.197 174.600 -0.031 0.000 0.977 35 S CA 0.817 59.002 58.200 -0.024 0.000 0.918 35 S CB 0.627 63.815 63.200 -0.021 0.000 0.806 35 S HN 2.272 nan 8.310 nan 0.000 0.496 36 G N 3.118 111.899 108.800 -0.031 0.000 2.370 36 G HA2 -0.263 3.697 3.960 0.000 0.000 0.268 36 G HA3 -0.263 3.697 3.960 0.000 0.000 0.268 36 G C 0.433 175.313 174.900 -0.033 0.000 1.122 36 G CA 0.204 45.280 45.100 -0.040 0.000 0.963 36 G HN 0.702 nan 8.290 nan 0.000 0.500 37 K N -1.331 119.058 120.400 -0.018 0.000 2.217 37 K HA -0.016 4.304 4.320 0.000 0.000 0.202 37 K C 2.002 178.604 176.600 0.003 0.000 1.051 37 K CA 1.628 57.911 56.287 -0.007 0.000 0.952 37 K CB -0.215 32.285 32.500 0.000 0.000 0.736 37 K HN 0.251 nan 8.250 nan 0.000 0.453 38 T N 1.362 115.918 114.554 0.003 0.000 2.737 38 T HA -0.097 4.253 4.350 0.000 0.000 0.265 38 T C 1.893 176.611 174.700 0.031 0.000 1.038 38 T CA 1.424 63.535 62.100 0.018 0.000 1.144 38 T CB -0.191 68.685 68.868 0.014 0.000 0.866 38 T HN 0.326 nan 8.240 nan 0.000 0.434 39 R N 0.621 121.121 120.500 0.001 0.000 2.103 39 R HA -0.108 4.232 4.340 0.000 0.000 0.242 39 R C 2.276 178.575 176.300 -0.002 0.000 1.142 39 R CA 1.289 57.377 56.100 -0.021 0.000 0.960 39 R CB -0.716 29.500 30.300 -0.139 0.000 0.858 39 R HN 0.223 nan 8.270 nan 0.000 0.439 40 V N 0.454 120.355 119.914 -0.020 0.000 2.358 40 V HA -0.217 3.903 4.120 0.000 0.000 0.246 40 V C 2.112 178.234 176.094 0.047 0.000 1.047 40 V CA 1.486 63.783 62.300 -0.005 0.000 1.035 40 V CB -0.478 31.333 31.823 -0.020 0.000 0.658 40 V HN 0.288 nan 8.190 nan 0.000 0.452 41 L N 0.589 121.841 121.223 0.048 0.000 2.044 41 L HA -0.107 4.233 4.340 0.000 0.000 0.205 41 L C 2.827 179.740 176.870 0.071 0.000 1.075 41 L CA 2.735 57.606 54.840 0.052 0.000 0.747 41 L CB -1.031 41.053 42.059 0.041 0.000 0.903 41 L HN 0.634 nan 8.230 nan 0.000 0.435 42 T N -4.350 110.260 114.554 0.093 0.000 2.737 42 T HA -0.222 4.128 4.350 0.000 0.000 0.265 42 T C 1.931 176.681 174.700 0.083 0.000 1.038 42 T CA 1.424 63.573 62.100 0.082 0.000 1.144 42 T CB -0.830 68.090 68.868 0.087 0.000 0.866 42 T HN 0.449 nan 8.240 nan 0.000 0.434 43 H N 0.649 119.732 119.070 0.022 0.000 2.423 43 H HA 0.101 4.657 4.556 0.000 0.000 0.297 43 H C 2.695 178.055 175.328 0.053 0.000 1.075 43 H CA 1.260 57.332 56.048 0.040 0.000 1.342 43 H CB 0.037 29.814 29.762 0.025 0.000 1.395 43 H HN 0.337 nan 8.280 nan 0.000 0.530 44 R N 0.831 121.412 120.500 0.135 0.000 2.092 44 R HA -0.074 4.266 4.340 0.000 0.000 0.231 44 R C 2.258 178.623 176.300 0.109 0.000 1.119 44 R CA 0.692 56.853 56.100 0.101 0.000 0.970 44 R CB -0.016 30.317 30.300 0.055 0.000 0.864 44 R HN 0.218 nan 8.270 nan 0.000 0.440 45 I N 0.520 121.132 120.570 0.070 0.000 2.142 45 I HA -0.255 3.915 4.170 0.000 0.000 0.240 45 I C 2.533 178.669 176.117 0.032 0.000 1.078 45 I CA 1.358 62.682 61.300 0.040 0.000 1.343 45 I CB -0.408 37.608 38.000 0.027 0.000 1.046 45 I HN 0.262 nan 8.210 nan 0.000 0.405 46 A N 0.015 122.847 122.820 0.020 0.000 1.917 46 A HA -0.317 4.003 4.320 0.000 0.000 0.219 46 A C 2.301 179.904 177.584 0.032 0.000 1.182 46 A CA 1.909 53.944 52.037 -0.005 0.000 0.633 46 A CB -1.159 17.802 19.000 -0.064 0.000 0.819 46 A HN 0.587 nan 8.150 nan 0.000 0.448 47 Y N -0.043 120.232 120.300 -0.042 0.000 2.314 47 Y HA -0.030 4.520 4.550 0.000 0.000 0.293 47 Y C 1.904 177.763 175.900 -0.069 0.000 1.129 47 Y CA 1.450 59.525 58.100 -0.042 0.000 1.201 47 Y CB -0.165 38.292 38.460 -0.005 0.000 0.999 47 Y HN 0.214 nan 8.280 nan 0.000 0.541 48 L N -0.646 120.600 121.223 0.039 0.000 2.131 48 L HA -0.258 4.082 4.340 0.000 0.000 0.210 48 L C 2.287 179.064 176.870 -0.154 0.000 1.092 48 L CA 1.405 56.208 54.840 -0.062 0.000 0.759 48 L CB -0.306 41.750 42.059 -0.004 0.000 0.903 48 L HN 0.373 nan 8.230 nan 0.000 0.435 49 M N -1.498 118.026 119.600 -0.127 0.000 2.155 49 M HA -0.059 4.421 4.480 0.000 0.000 0.258 49 M C 2.560 178.752 176.300 -0.181 0.000 1.092 49 M CA 1.488 56.711 55.300 -0.130 0.000 1.153 49 M CB -0.458 32.090 32.600 -0.086 0.000 1.316 49 M HN 0.225 nan 8.290 nan 0.000 0.431 50 A N 0.179 122.893 122.820 -0.177 0.000 1.883 50 A HA -0.230 4.090 4.320 0.000 0.000 0.217 50 A C 1.951 179.272 177.584 -0.439 0.000 1.186 50 A CA 2.455 54.369 52.037 -0.205 0.000 0.624 50 A CB -0.607 18.322 19.000 -0.119 0.000 0.822 50 A HN 0.505 nan 8.150 nan 0.000 0.444 51 E N -1.009 118.848 120.200 -0.571 0.000 2.110 51 E HA 0.042 4.392 4.350 0.000 0.000 0.193 51 E C 1.828 177.973 176.600 -0.758 0.000 0.950 51 E CA 1.138 57.106 56.400 -0.720 0.000 0.840 51 E CB -0.118 28.940 29.700 -1.070 0.000 0.809 51 E HN 0.277 nan 8.360 nan 0.000 0.465 52 K N -0.321 119.701 120.400 -0.630 0.000 2.486 52 K HA 0.067 4.387 4.320 0.000 0.000 0.194 52 K C -0.534 175.922 176.600 -0.240 0.000 1.033 52 K CA 0.527 56.589 56.287 -0.374 0.000 1.004 52 K CB -0.315 32.039 32.500 -0.243 0.000 0.798 52 K HN 0.358 nan 8.250 nan 0.000 0.495 53 H N -2.018 116.956 119.070 -0.161 0.000 2.692 53 H HA -0.144 4.412 4.556 0.000 0.000 0.316 53 H C -1.031 174.207 175.328 -0.149 0.000 1.176 53 H CA 0.087 56.052 56.048 -0.139 0.000 1.142 53 H CB -1.745 27.950 29.762 -0.111 0.000 1.475 53 H HN -0.134 nan 8.280 nan 0.000 0.423 54 V N 0.545 120.407 119.914 -0.088 0.000 2.465 54 V HA 0.499 4.620 4.120 0.000 0.000 0.279 54 V C 0.937 176.888 176.094 -0.239 0.000 1.045 54 V CA -0.064 62.147 62.300 -0.148 0.000 0.938 54 V CB 1.568 33.312 31.823 -0.131 0.000 0.986 54 V HN 0.584 nan 8.190 nan 0.000 0.467 55 A N 6.925 129.506 122.820 -0.398 0.000 2.511 55 A HA 0.348 4.668 4.320 0.000 0.000 0.242 55 A C -1.272 175.861 177.584 -0.751 0.000 1.069 55 A CA -0.753 50.815 52.037 -0.782 0.000 0.763 55 A CB -0.101 18.066 19.000 -1.388 0.000 1.001 55 A HN 0.740 nan 8.150 nan 0.000 0.498 56 P HA -0.150 nan 4.420 nan 0.000 0.218 56 P C 0.852 178.088 177.300 -0.107 0.000 1.148 56 P CA 1.819 64.782 63.100 -0.227 0.000 0.822 56 P CB -0.055 31.615 31.700 -0.051 0.000 0.784 57 W N -1.282 120.045 121.300 0.045 0.000 3.180 57 W HA 0.189 4.849 4.660 0.000 0.000 0.254 57 W C 0.497 176.983 176.519 -0.054 0.000 1.318 57 W CA 0.027 57.396 57.345 0.040 0.000 1.608 57 W CB -2.039 27.454 29.460 0.055 0.000 1.124 57 W HN -0.091 nan 8.180 nan 0.000 0.694 58 N N 0.636 119.221 118.700 -0.191 0.000 2.230 58 N HA 0.212 4.952 4.740 0.000 0.000 0.202 58 N C -0.401 175.037 175.510 -0.121 0.000 1.119 58 N CA -0.120 52.850 53.050 -0.133 0.000 0.851 58 N CB 0.308 38.691 38.487 -0.175 0.000 0.990 58 N HN 0.058 nan 8.380 nan 0.000 0.497 59 I N 1.372 121.882 120.570 -0.099 0.000 2.406 59 I HA 0.298 4.468 4.170 0.000 0.000 0.290 59 I C -1.171 174.926 176.117 -0.035 0.000 0.999 59 I CA -0.975 60.289 61.300 -0.061 0.000 1.124 59 I CB 1.713 39.688 38.000 -0.043 0.000 1.289 59 I HN -0.091 nan 8.210 nan 0.000 0.441 60 L N 6.973 128.171 121.223 -0.042 0.000 2.341 60 L HA 0.842 5.182 4.340 0.000 0.000 0.278 60 L C -0.615 176.259 176.870 0.006 0.000 1.005 60 L CA -0.244 54.589 54.840 -0.011 0.000 0.818 60 L CB 1.579 43.591 42.059 -0.079 0.000 1.259 60 L HN 0.660 nan 8.230 nan 0.000 0.418 61 A N 6.635 129.474 122.820 0.032 0.000 2.340 61 A HA 0.745 5.065 4.320 0.000 0.000 0.297 61 A C -0.914 176.650 177.584 -0.033 0.000 1.195 61 A CA -0.384 51.656 52.037 0.005 0.000 0.769 61 A CB 0.352 19.367 19.000 0.026 0.000 1.163 61 A HN 0.662 nan 8.150 nan 0.000 0.472 62 I N 2.364 122.867 120.570 -0.112 0.000 2.392 62 I HA 0.510 4.680 4.170 0.000 0.000 0.295 62 I C 0.249 176.255 176.117 -0.185 0.000 0.985 62 I CA -0.136 61.007 61.300 -0.261 0.000 1.221 62 I CB 2.193 39.841 38.000 -0.587 0.000 1.366 62 I HN 0.623 nan 8.210 nan 0.000 0.467 63 T N 3.512 117.982 114.554 -0.140 0.000 2.858 63 T HA 0.427 4.777 4.350 0.000 0.000 0.285 63 T C 0.308 175.050 174.700 0.069 0.000 1.052 63 T CA -0.324 61.809 62.100 0.055 0.000 1.009 63 T CB 1.476 70.396 68.868 0.086 0.000 1.241 63 T HN 0.243 nan 8.240 nan 0.000 0.542 64 F N 1.163 121.163 119.950 0.082 0.000 2.582 64 F HA 0.217 4.744 4.527 0.000 0.000 0.290 64 F C 1.783 177.610 175.800 0.045 0.000 1.115 64 F CA 0.063 58.133 58.000 0.116 0.000 1.445 64 F CB 0.211 39.272 39.000 0.101 0.000 1.126 64 F HN 0.602 nan 8.300 nan 0.000 0.574 65 T N -3.276 111.397 114.554 0.199 0.000 2.942 65 T HA 0.285 4.635 4.350 0.000 0.000 0.289 65 T C 0.842 175.583 174.700 0.069 0.000 1.044 65 T CA -0.763 61.404 62.100 0.112 0.000 1.023 65 T CB 1.622 70.548 68.868 0.096 0.000 1.123 65 T HN -0.141 nan 8.240 nan 0.000 0.512 66 N N 0.247 118.977 118.700 0.049 0.000 2.216 66 N HA -0.081 4.659 4.740 0.000 0.000 0.183 66 N C 1.771 177.300 175.510 0.031 0.000 1.017 66 N CA 0.893 53.964 53.050 0.035 0.000 0.861 66 N CB -0.197 38.308 38.487 0.030 0.000 0.986 66 N HN 0.713 nan 8.380 nan 0.000 0.428 67 K N 1.225 121.645 120.400 0.033 0.000 2.032 67 K HA -0.112 4.209 4.320 0.000 0.000 0.209 67 K C 1.910 178.528 176.600 0.030 0.000 1.048 67 K CA 1.489 57.793 56.287 0.028 0.000 0.927 67 K CB -0.093 32.424 32.500 0.027 0.000 0.712 67 K HN 0.050 nan 8.250 nan 0.000 0.441 68 A N 0.934 123.778 122.820 0.041 0.000 1.933 68 A HA -0.080 4.241 4.320 0.000 0.000 0.218 68 A C 2.316 179.923 177.584 0.039 0.000 1.175 68 A CA 1.852 53.916 52.037 0.044 0.000 0.628 68 A CB -0.704 18.336 19.000 0.066 0.000 0.814 68 A HN 0.525 nan 8.150 nan 0.000 0.444 69 A N -0.550 122.292 122.820 0.035 0.000 1.898 69 A HA -0.129 4.191 4.320 0.000 0.000 0.216 69 A C 2.258 179.853 177.584 0.018 0.000 1.181 69 A CA 1.564 53.616 52.037 0.024 0.000 0.620 69 A CB -0.474 18.535 19.000 0.015 0.000 0.819 69 A HN 0.524 nan 8.150 nan 0.000 0.442 70 R N 0.143 120.653 120.500 0.017 0.000 2.070 70 R HA -0.191 4.149 4.340 0.000 0.000 0.233 70 R C 2.330 178.639 176.300 0.015 0.000 1.137 70 R CA 1.873 57.981 56.100 0.013 0.000 0.945 70 R CB -0.315 29.992 30.300 0.012 0.000 0.845 70 R HN 0.828 nan 8.270 nan 0.000 0.430 71 E N 0.016 120.227 120.200 0.018 0.000 2.204 71 E HA -0.232 4.118 4.350 0.000 0.000 0.194 71 E C 1.968 178.581 176.600 0.021 0.000 0.989 71 E CA 1.086 57.497 56.400 0.018 0.000 0.824 71 E CB -0.283 29.428 29.700 0.019 0.000 0.756 71 E HN 0.368 nan 8.360 nan 0.000 0.477 72 M N 0.368 119.982 119.600 0.024 0.000 2.229 72 M HA -0.065 4.415 4.480 0.000 0.000 0.264 72 M C 2.447 178.760 176.300 0.022 0.000 1.063 72 M CA 1.051 56.367 55.300 0.027 0.000 1.114 72 M CB 0.082 32.700 32.600 0.030 0.000 1.387 72 M HN 0.025 nan 8.290 nan 0.000 0.420 73 R N 0.150 120.661 120.500 0.019 0.000 2.062 73 R HA -0.145 4.195 4.340 0.000 0.000 0.231 73 R C 1.913 178.221 176.300 0.013 0.000 1.136 73 R CA 1.995 58.105 56.100 0.016 0.000 0.948 73 R CB -0.347 29.960 30.300 0.011 0.000 0.845 73 R HN 0.495 nan 8.270 nan 0.000 0.430 74 E N -0.224 119.984 120.200 0.012 0.000 2.130 74 E HA -0.228 4.123 4.350 0.000 0.000 0.196 74 E C 2.185 178.792 176.600 0.012 0.000 0.998 74 E CA 1.275 57.681 56.400 0.011 0.000 0.806 74 E CB 0.005 29.712 29.700 0.012 0.000 0.738 74 E HN 0.269 nan 8.360 nan 0.000 0.459 75 R N 0.085 120.593 120.500 0.014 0.000 2.066 75 R HA -0.082 4.258 4.340 0.000 0.000 0.232 75 R C 2.453 178.753 176.300 -0.000 0.000 1.131 75 R CA 1.144 57.253 56.100 0.014 0.000 0.955 75 R CB -0.273 30.043 30.300 0.027 0.000 0.851 75 R HN 0.051 nan 8.270 nan 0.000 0.432 76 V N 1.116 121.030 119.914 -0.000 0.000 2.515 76 V HA -0.252 3.868 4.120 0.000 0.000 0.250 76 V C 2.394 178.481 176.094 -0.012 0.000 1.058 76 V CA 1.734 64.026 62.300 -0.014 0.000 1.064 76 V CB -0.500 31.323 31.823 0.000 0.000 0.675 76 V HN 0.384 nan 8.190 nan 0.000 0.461 77 Q N -0.108 119.692 119.800 -0.000 0.000 2.119 77 Q HA -0.172 4.168 4.340 0.000 0.000 0.201 77 Q C 2.380 178.381 176.000 0.002 0.000 0.972 77 Q CA 1.829 57.634 55.803 0.003 0.000 0.847 77 Q CB -0.067 28.676 28.738 0.008 0.000 0.903 77 Q HN 0.641 nan 8.270 nan 0.000 0.433 78 S N 0.430 116.131 115.700 0.002 0.000 2.370 78 S HA -0.150 4.320 4.470 0.000 0.000 0.226 78 S C 1.699 176.300 174.600 0.001 0.000 1.033 78 S CA 1.016 59.220 58.200 0.007 0.000 1.011 78 S CB -0.169 63.039 63.200 0.013 0.000 0.852 78 S HN 0.252 nan 8.310 nan 0.000 0.457 79 L N 0.407 121.619 121.223 -0.018 0.000 2.007 79 L HA 0.106 4.446 4.340 0.000 0.000 0.205 79 L C 1.735 178.594 176.870 -0.019 0.000 1.073 79 L CA 1.572 56.392 54.840 -0.032 0.000 0.744 79 L CB -1.045 40.957 42.059 -0.095 0.000 0.898 79 L HN 0.260 nan 8.230 nan 0.000 0.435 80 L N -1.140 120.070 121.223 -0.020 0.000 2.607 80 L HA 0.373 4.713 4.340 0.000 0.000 0.228 80 L C 1.209 178.078 176.870 -0.002 0.000 1.123 80 L CA 0.592 55.424 54.840 -0.012 0.000 0.890 80 L CB -0.778 41.270 42.059 -0.018 0.000 1.103 80 L HN 0.407 nan 8.230 nan 0.000 0.468 81 G N -0.080 108.721 108.800 0.002 0.000 2.575 81 G HA2 -0.310 3.650 3.960 0.000 0.000 0.267 81 G HA3 -0.310 3.650 3.960 0.000 0.000 0.267 81 G C 0.998 175.905 174.900 0.012 0.000 1.264 81 G CA -0.060 45.045 45.100 0.008 0.000 0.935 81 G HN 0.392 nan 8.290 nan 0.000 0.568 82 G N -0.074 108.736 108.800 0.016 0.000 2.535 82 G HA2 0.295 4.255 3.960 0.000 0.000 0.218 82 G HA3 0.295 4.255 3.960 0.000 0.000 0.218 82 G C 1.880 176.799 174.900 0.032 0.000 1.122 82 G CA 2.252 47.366 45.100 0.023 0.000 0.769 82 G HN 1.887 nan 8.290 nan 0.000 0.549 83 A N 0.728 123.564 122.820 0.027 0.000 2.121 83 A HA 0.413 4.733 4.320 0.000 0.000 0.218 83 A C 2.577 180.183 177.584 0.036 0.000 1.154 83 A CA 1.531 53.588 52.037 0.033 0.000 0.679 83 A CB -0.315 18.693 19.000 0.014 0.000 0.795 83 A HN 0.638 nan 8.150 nan 0.000 0.458 84 A N -0.261 122.577 122.820 0.029 0.000 2.216 84 A HA -0.035 4.285 4.320 0.000 0.000 0.214 84 A C 1.745 179.359 177.584 0.049 0.000 1.160 84 A CA 1.245 53.301 52.037 0.031 0.000 0.725 84 A CB -0.221 18.791 19.000 0.020 0.000 0.784 84 A HN 0.474 nan 8.150 nan 0.000 0.472 85 E N 0.424 120.660 120.200 0.059 0.000 2.112 85 E HA -0.097 4.253 4.350 0.000 0.000 0.190 85 E C 0.549 177.209 176.600 0.099 0.000 0.979 85 E CA 0.791 57.228 56.400 0.061 0.000 0.814 85 E CB -0.367 29.363 29.700 0.051 0.000 0.762 85 E HN 0.487 nan 8.360 nan 0.000 0.460 86 D N 0.858 121.352 120.400 0.156 0.000 2.363 86 D HA 0.004 4.644 4.640 0.000 0.000 0.226 86 D C -0.007 176.479 176.300 0.310 0.000 1.020 86 D CA 0.141 54.294 54.000 0.254 0.000 0.892 86 D CB 0.328 41.362 40.800 0.389 0.000 0.900 86 D HN -0.088 nan 8.370 nan 0.000 0.531 87 V N 1.123 121.164 119.914 0.213 0.000 2.530 87 V HA 0.022 4.142 4.120 0.000 0.000 0.282 87 V C -0.009 176.269 176.094 0.307 0.000 1.048 87 V CA -0.703 61.730 62.300 0.222 0.000 0.997 87 V CB 0.995 32.884 31.823 0.110 0.000 0.987 87 V HN 0.101 nan 8.190 nan 0.000 0.477 88 W N 5.816 127.132 121.300 0.027 0.000 2.430 88 W HA 0.447 5.107 4.660 0.000 0.000 0.380 88 W C 0.080 176.593 176.519 -0.011 0.000 1.045 88 W CA -0.736 56.617 57.345 0.013 0.000 1.547 88 W CB -0.119 29.348 29.460 0.012 0.000 1.554 88 W HN 0.356 nan 8.180 nan 0.000 0.378 89 I N 4.810 125.466 120.570 0.142 0.000 2.307 89 I HA 0.199 4.369 4.170 0.000 0.000 0.287 89 I C 0.287 176.423 176.117 0.031 0.000 1.054 89 I CA -0.064 61.280 61.300 0.073 0.000 1.218 89 I CB 0.016 38.043 38.000 0.045 0.000 1.398 89 I HN 0.204 nan 8.210 nan 0.000 0.475 90 S N 2.299 118.012 115.700 0.022 0.000 2.618 90 S HA 0.613 5.083 4.470 0.000 0.000 0.277 90 S C -0.192 174.373 174.600 -0.059 0.000 1.138 90 S CA -0.908 57.283 58.200 -0.015 0.000 0.844 90 S CB 1.706 64.901 63.200 -0.008 0.000 1.127 90 S HN 0.525 nan 8.310 nan 0.000 0.474 91 T N -1.000 113.530 114.554 -0.040 0.000 2.788 91 T HA 0.454 4.804 4.350 0.000 0.000 0.287 91 T C 0.659 175.321 174.700 -0.064 0.000 1.007 91 T CA -0.482 61.581 62.100 -0.062 0.000 1.005 91 T CB -0.240 68.628 68.868 0.000 0.000 1.012 91 T HN 0.402 nan 8.240 nan 0.000 0.530 92 F N 0.462 120.334 119.950 -0.129 0.000 2.161 92 F HA -0.082 4.445 4.527 0.000 0.000 0.300 92 F C 2.679 178.541 175.800 0.103 0.000 1.089 92 F CA 1.769 59.728 58.000 -0.068 0.000 1.282 92 F CB -0.633 38.256 39.000 -0.185 0.000 1.010 92 F HN 0.654 nan 8.300 nan 0.000 0.485 93 H N -0.730 118.436 119.070 0.160 0.000 2.299 93 H HA -0.084 4.472 4.556 0.000 0.000 0.302 93 H C 2.504 177.878 175.328 0.077 0.000 1.078 93 H CA 1.440 57.551 56.048 0.105 0.000 1.323 93 H CB -0.964 28.846 29.762 0.080 0.000 1.381 93 H HN 0.058 nan 8.280 nan 0.000 0.498 94 S N 0.942 116.746 115.700 0.174 0.000 2.370 94 S HA -0.213 4.257 4.470 0.000 0.000 0.226 94 S C 2.262 176.892 174.600 0.050 0.000 1.033 94 S CA 1.841 60.080 58.200 0.065 0.000 1.011 94 S CB -0.346 62.853 63.200 -0.001 0.000 0.852 94 S HN 0.587 nan 8.310 nan 0.000 0.457 95 M N 0.009 119.669 119.600 0.101 0.000 2.254 95 M HA 0.025 4.506 4.480 0.000 0.000 0.265 95 M C 2.196 178.628 176.300 0.220 0.000 1.066 95 M CA 1.264 56.681 55.300 0.196 0.000 1.123 95 M CB -1.047 31.733 32.600 0.301 0.000 1.388 95 M HN 0.181 nan 8.290 nan 0.000 0.425 96 C N 0.566 119.978 119.300 0.187 0.000 2.446 96 C HA -0.043 4.417 4.460 0.000 0.000 0.277 96 C C 2.902 177.986 174.990 0.157 0.000 1.275 96 C CA 0.743 59.860 59.018 0.165 0.000 1.727 96 C CB -0.722 27.109 27.740 0.151 0.000 2.010 96 C HN 0.542 nan 8.230 nan 0.000 0.486 97 V N 0.700 120.704 119.914 0.150 0.000 2.343 97 V HA -0.232 3.888 4.120 0.000 0.000 0.247 97 V C 2.617 178.799 176.094 0.147 0.000 1.051 97 V CA 2.138 64.550 62.300 0.187 0.000 1.036 97 V CB -0.714 31.173 31.823 0.108 0.000 0.654 97 V HN 0.502 nan 8.190 nan 0.000 0.451 98 R N -0.388 120.158 120.500 0.076 0.000 2.096 98 R HA -0.090 4.250 4.340 0.000 0.000 0.235 98 R C 2.200 178.594 176.300 0.156 0.000 1.127 98 R CA 1.522 57.643 56.100 0.035 0.000 0.968 98 R CB -0.206 29.996 30.300 -0.165 0.000 0.861 98 R HN 0.479 nan 8.270 nan 0.000 0.440 99 I N 0.289 120.987 120.570 0.214 0.000 2.286 99 I HA -0.256 3.914 4.170 0.000 0.000 0.245 99 I C 2.032 178.245 176.117 0.161 0.000 1.104 99 I CA 0.965 62.389 61.300 0.207 0.000 1.397 99 I CB -0.123 37.987 38.000 0.184 0.000 1.072 99 I HN 0.223 nan 8.210 nan 0.000 0.417 100 L N 0.266 121.595 121.223 0.177 0.000 2.027 100 L HA -0.132 4.209 4.340 0.000 0.000 0.206 100 L C 2.444 179.491 176.870 0.295 0.000 1.074 100 L CA 1.139 56.095 54.840 0.192 0.000 0.745 100 L CB -0.584 41.571 42.059 0.159 0.000 0.898 100 L HN 0.160 nan 8.230 nan 0.000 0.433 101 R N -0.191 120.494 120.500 0.309 0.000 2.397 101 R HA -0.143 4.197 4.340 0.000 0.000 0.213 101 R C 1.981 178.348 176.300 0.111 0.000 1.102 101 R CA 0.634 56.842 56.100 0.180 0.000 1.040 101 R CB -0.200 30.115 30.300 0.026 0.000 0.844 101 R HN 0.403 nan 8.270 nan 0.000 0.478 102 R N -0.396 120.175 120.500 0.118 0.000 2.310 102 R HA 0.029 4.369 4.340 0.000 0.000 0.199 102 R C 0.269 176.615 176.300 0.078 0.000 0.891 102 R CA 0.407 56.559 56.100 0.086 0.000 1.060 102 R CB 0.873 31.229 30.300 0.095 0.000 1.188 102 R HN 0.028 nan 8.270 nan 0.000 0.607 103 D N 0.058 120.509 120.400 0.085 0.000 2.556 103 D HA 0.069 4.709 4.640 0.000 0.000 0.237 103 D C 1.016 177.348 176.300 0.053 0.000 1.296 103 D CA -0.045 53.992 54.000 0.061 0.000 0.807 103 D CB 0.904 41.735 40.800 0.051 0.000 1.084 103 D HN 0.194 nan 8.370 nan 0.000 0.510 104 I N 1.888 122.500 120.570 0.070 0.000 2.614 104 I HA -0.206 3.964 4.170 0.000 0.000 0.258 104 I C 2.010 178.145 176.117 0.030 0.000 1.189 104 I CA 1.174 62.493 61.300 0.033 0.000 1.462 104 I CB 0.140 38.148 38.000 0.014 0.000 1.092 104 I HN -0.026 nan 8.210 nan 0.000 0.442 105 D N 0.858 121.288 120.400 0.050 0.000 2.228 105 D HA -0.288 4.352 4.640 0.000 0.000 0.203 105 D C 1.674 177.988 176.300 0.022 0.000 0.988 105 D CA 1.019 55.041 54.000 0.038 0.000 0.864 105 D CB -0.532 40.292 40.800 0.040 0.000 0.928 105 D HN 0.444 nan 8.370 nan 0.000 0.469 106 R N 0.620 121.131 120.500 0.019 0.000 2.285 106 R HA 0.048 4.388 4.340 0.000 0.000 0.213 106 R C 1.930 178.233 176.300 0.005 0.000 1.068 106 R CA 0.811 56.918 56.100 0.012 0.000 1.004 106 R CB -0.231 30.077 30.300 0.013 0.000 0.873 106 R HN 0.497 nan 8.270 nan 0.000 0.467 107 I N -4.798 115.771 120.570 -0.001 0.000 3.947 107 I HA 0.457 4.627 4.170 0.000 0.000 0.327 107 I C 0.528 176.638 176.117 -0.011 0.000 1.519 107 I CA -0.028 61.267 61.300 -0.009 0.000 1.122 107 I CB 1.158 39.147 38.000 -0.018 0.000 1.146 107 I HN 0.064 nan 8.210 nan 0.000 0.442 108 G N 2.023 110.821 108.800 -0.003 0.000 2.134 108 G HA2 -0.159 3.801 3.960 0.000 0.000 0.209 108 G HA3 -0.159 3.801 3.960 0.000 0.000 0.209 108 G C -0.198 174.703 174.900 0.001 0.000 0.993 108 G CA 0.050 45.150 45.100 -0.000 0.000 0.669 108 G HN 0.439 nan 8.290 nan 0.000 0.519 109 I N 0.072 120.643 120.570 0.003 0.000 2.646 109 I HA 0.315 4.485 4.170 0.000 0.000 0.299 109 I C 0.332 176.488 176.117 0.064 0.000 1.036 109 I CA -1.042 60.266 61.300 0.013 0.000 1.074 109 I CB 1.797 39.769 38.000 -0.046 0.000 1.258 109 I HN 0.048 nan 8.210 nan 0.000 0.430 110 N N 3.521 122.280 118.700 0.098 0.000 2.513 110 N HA 0.163 4.903 4.740 0.000 0.000 0.268 110 N C 0.643 176.280 175.510 0.211 0.000 1.180 110 N CA -0.409 52.711 53.050 0.117 0.000 0.948 110 N CB 0.986 39.528 38.487 0.093 0.000 1.083 110 N HN 0.469 nan 8.380 nan 0.000 0.455 111 R N 1.269 121.862 120.500 0.155 0.000 2.237 111 R HA -0.129 4.211 4.340 0.000 0.000 0.219 111 R C 0.527 176.844 176.300 0.028 0.000 1.080 111 R CA 1.072 57.277 56.100 0.175 0.000 0.995 111 R CB -0.401 29.952 30.300 0.089 0.000 0.875 111 R HN 0.687 nan 8.270 nan 0.000 0.462 112 N N 0.582 119.276 118.700 -0.011 0.000 2.346 112 N HA -0.021 4.719 4.740 0.000 0.000 0.225 112 N C -0.065 175.363 175.510 -0.138 0.000 1.144 112 N CA -0.524 52.448 53.050 -0.130 0.000 0.837 112 N CB -0.249 38.199 38.487 -0.066 0.000 1.069 112 N HN 0.066 nan 8.380 nan 0.000 0.487 113 F N 0.251 120.196 119.950 -0.010 0.000 2.589 113 F HA 0.284 4.811 4.527 0.000 0.000 0.352 113 F C 0.350 176.140 175.800 -0.015 0.000 1.168 113 F CA -1.370 56.623 58.000 -0.012 0.000 1.353 113 F CB 0.153 39.145 39.000 -0.013 0.000 1.116 113 F HN 0.057 nan 8.300 nan 0.000 0.608 114 S N 2.083 117.879 115.700 0.160 0.000 2.537 114 S HA 0.767 5.237 4.470 0.000 0.000 0.301 114 S C -0.820 173.886 174.600 0.176 0.000 1.092 114 S CA -0.913 57.328 58.200 0.068 0.000 1.048 114 S CB 1.637 64.852 63.200 0.025 0.000 1.053 114 S HN 0.599 nan 8.310 nan 0.000 0.501 115 I N 2.141 122.777 120.570 0.110 0.000 2.336 115 I HA 0.283 4.453 4.170 0.000 0.000 0.292 115 I C -0.593 175.553 176.117 0.048 0.000 0.991 115 I CA -0.724 60.639 61.300 0.105 0.000 1.227 115 I CB 1.016 39.066 38.000 0.083 0.000 1.366 115 I HN 0.453 nan 8.210 nan 0.000 0.466 116 L N 5.998 127.244 121.223 0.038 0.000 2.410 116 L HA 0.115 4.455 4.340 0.000 0.000 0.273 116 L C 0.590 177.471 176.870 0.017 0.000 1.152 116 L CA 0.469 55.322 54.840 0.022 0.000 0.855 116 L CB -0.127 41.941 42.059 0.015 0.000 1.129 116 L HN 0.591 nan 8.230 nan 0.000 0.463 117 D N 5.330 125.740 120.400 0.016 0.000 2.362 117 D HA 0.053 4.693 4.640 0.000 0.000 0.242 117 D C -1.764 174.546 176.300 0.016 0.000 1.132 117 D CA -1.328 52.682 54.000 0.017 0.000 0.907 117 D CB 1.782 42.591 40.800 0.015 0.000 1.195 117 D HN 0.327 nan 8.370 nan 0.000 0.429 118 P HA -0.112 nan 4.420 nan 0.000 0.227 118 P C 1.055 178.363 177.300 0.013 0.000 1.145 118 P CA 1.330 64.440 63.100 0.017 0.000 0.769 118 P CB 0.153 31.866 31.700 0.021 0.000 0.769 119 T N -5.498 109.063 114.554 0.012 0.000 2.983 119 T HA -0.018 4.332 4.350 0.000 0.000 0.250 119 T C 1.502 176.208 174.700 0.009 0.000 1.037 119 T CA 0.517 62.623 62.100 0.011 0.000 1.142 119 T CB -0.715 68.159 68.868 0.010 0.000 0.876 119 T HN -0.050 nan 8.240 nan 0.000 0.455 120 D N 1.501 121.906 120.400 0.009 0.000 2.104 120 D HA -0.149 4.491 4.640 0.000 0.000 0.194 120 D C 2.192 178.496 176.300 0.007 0.000 0.994 120 D CA 1.267 55.272 54.000 0.008 0.000 0.830 120 D CB -0.420 40.385 40.800 0.009 0.000 0.959 120 D HN 0.535 nan 8.370 nan 0.000 0.452 121 Q N -0.039 119.765 119.800 0.006 0.000 2.112 121 Q HA -0.189 4.151 4.340 0.000 0.000 0.206 121 Q C 2.239 178.240 176.000 0.003 0.000 0.987 121 Q CA 1.044 56.849 55.803 0.003 0.000 0.858 121 Q CB -0.129 28.611 28.738 0.003 0.000 0.905 121 Q HN 0.172 nan 8.270 nan 0.000 0.420 122 L N -0.069 121.158 121.223 0.006 0.000 2.156 122 L HA -0.066 4.274 4.340 0.000 0.000 0.208 122 L C 2.109 178.985 176.870 0.009 0.000 1.095 122 L CA 1.441 56.286 54.840 0.008 0.000 0.770 122 L CB -0.239 41.826 42.059 0.010 0.000 0.914 122 L HN 0.064 nan 8.230 nan 0.000 0.439 123 S N -1.150 114.554 115.700 0.008 0.000 2.345 123 S HA -0.152 4.318 4.470 0.000 0.000 0.220 123 S C 1.942 176.546 174.600 0.006 0.000 1.031 123 S CA 1.426 59.630 58.200 0.007 0.000 0.996 123 S CB -0.449 62.755 63.200 0.007 0.000 0.882 123 S HN 0.301 nan 8.310 nan 0.000 0.445 124 V N 1.994 121.911 119.914 0.004 0.000 2.380 124 V HA -0.237 3.883 4.120 0.000 0.000 0.251 124 V C 2.364 178.458 176.094 0.001 0.000 1.063 124 V CA 2.062 64.363 62.300 0.002 0.000 1.055 124 V CB -0.624 31.198 31.823 -0.001 0.000 0.657 124 V HN 0.416 nan 8.190 nan 0.000 0.455 125 M N 0.327 119.929 119.600 0.003 0.000 2.067 125 M HA -0.156 4.324 4.480 0.000 0.000 0.260 125 M C 2.059 178.366 176.300 0.012 0.000 1.069 125 M CA 1.864 57.167 55.300 0.006 0.000 1.117 125 M CB -0.744 31.861 32.600 0.008 0.000 1.334 125 M HN 0.158 nan 8.290 nan 0.000 0.407 126 K N -1.117 119.291 120.400 0.014 0.000 2.097 126 K HA -0.117 4.203 4.320 0.000 0.000 0.206 126 K C 1.793 178.401 176.600 0.013 0.000 1.049 126 K CA 1.899 58.197 56.287 0.018 0.000 0.933 126 K CB -0.423 32.087 32.500 0.016 0.000 0.717 126 K HN 0.453 nan 8.250 nan 0.000 0.442 127 T N 1.635 116.194 114.554 0.008 0.000 2.701 127 T HA -0.081 4.269 4.350 0.000 0.000 0.263 127 T C 1.913 176.615 174.700 0.002 0.000 1.040 127 T CA 1.089 63.192 62.100 0.005 0.000 1.147 127 T CB -0.223 68.647 68.868 0.003 0.000 0.865 127 T HN 0.120 nan 8.240 nan 0.000 0.426 128 I N 0.690 121.259 120.570 -0.001 0.000 2.194 128 I HA -0.177 3.993 4.170 0.000 0.000 0.246 128 I C 2.271 178.383 176.117 -0.009 0.000 1.093 128 I CA 0.870 62.166 61.300 -0.007 0.000 1.355 128 I CB -0.365 37.629 38.000 -0.009 0.000 1.046 128 I HN 0.154 nan 8.210 nan 0.000 0.413 129 L N 0.937 122.160 121.223 0.001 0.000 2.027 129 L HA -0.209 4.131 4.340 0.000 0.000 0.206 129 L C 2.498 179.372 176.870 0.006 0.000 1.074 129 L CA 1.805 56.650 54.840 0.007 0.000 0.745 129 L CB -1.070 41.009 42.059 0.033 0.000 0.898 129 L HN 0.213 nan 8.230 nan 0.000 0.433 130 K N 0.086 120.492 120.400 0.010 0.000 2.009 130 K HA -0.222 4.098 4.320 0.000 0.000 0.210 130 K C 1.605 178.206 176.600 0.001 0.000 1.049 130 K CA 1.882 58.174 56.287 0.009 0.000 0.929 130 K CB -0.201 32.304 32.500 0.009 0.000 0.714 130 K HN 0.372 nan 8.250 nan 0.000 0.440 131 E N -0.133 120.064 120.200 -0.004 0.000 2.510 131 E HA -0.114 4.236 4.350 0.000 0.000 0.202 131 E C 0.900 177.490 176.600 -0.017 0.000 1.072 131 E CA 0.646 57.041 56.400 -0.009 0.000 0.883 131 E CB 0.279 29.974 29.700 -0.009 0.000 0.818 131 E HN 0.327 nan 8.360 nan 0.000 0.548 132 K N -0.863 119.524 120.400 -0.023 0.000 2.797 132 K HA 0.175 4.495 4.320 0.000 0.000 0.234 132 K C 0.211 176.782 176.600 -0.049 0.000 1.805 132 K CA -0.201 56.060 56.287 -0.042 0.000 1.052 132 K CB 0.416 32.879 32.500 -0.061 0.000 2.129 132 K HN -0.133 nan 8.250 nan 0.000 0.412 133 N N 0.426 119.091 118.700 -0.059 0.000 2.653 133 N HA 0.330 5.070 4.740 0.000 0.000 0.294 133 N C -1.214 174.318 175.510 0.037 0.000 1.305 133 N CA -0.672 52.339 53.050 -0.065 0.000 0.827 133 N CB 1.661 39.999 38.487 -0.248 0.000 1.415 133 N HN 0.129 nan 8.380 nan 0.000 0.546 134 I N 1.556 122.191 120.570 0.109 0.000 2.725 134 I HA -0.081 4.089 4.170 0.000 0.000 0.296 134 I C 0.517 176.817 176.117 0.304 0.000 1.155 134 I CA 0.254 61.674 61.300 0.200 0.000 1.450 134 I CB -0.334 37.798 38.000 0.221 0.000 1.478 134 I HN 0.609 nan 8.210 nan 0.000 0.642 135 D N 8.721 129.226 120.400 0.173 0.000 2.143 135 D HA -0.143 4.497 4.640 0.000 0.000 0.230 135 D C -0.908 175.450 176.300 0.097 0.000 1.058 135 D CA 1.747 55.833 54.000 0.144 0.000 0.947 135 D CB -0.484 40.366 40.800 0.082 0.000 1.269 135 D HN 0.427 nan 8.370 nan 0.000 0.498 136 P HA -0.125 nan 4.420 nan 0.000 0.216 136 P C -0.111 177.168 177.300 -0.034 0.000 1.153 136 P CA 1.375 64.480 63.100 0.009 0.000 0.848 136 P CB -0.043 31.662 31.700 0.008 0.000 0.787 137 K N 0.840 121.214 120.400 -0.044 0.000 2.231 137 K HA 0.179 4.499 4.320 0.000 0.000 0.275 137 K C 0.605 177.061 176.600 -0.240 0.000 1.105 137 K CA -0.215 56.011 56.287 -0.103 0.000 0.931 137 K CB 0.743 33.209 32.500 -0.058 0.000 1.296 137 K HN 0.097 nan 8.250 nan 0.000 0.446 138 K N 0.551 120.744 120.400 -0.345 0.000 2.945 138 K HA -0.178 4.142 4.320 0.000 0.000 0.418 138 K C -0.078 176.058 176.600 -0.773 0.000 0.442 138 K CA 0.974 56.866 56.287 -0.657 0.000 1.845 138 K CB -0.982 30.865 32.500 -1.087 0.000 0.790 138 K HN 0.271 nan 8.250 nan 0.000 0.413 139 F N 2.937 122.894 119.950 0.012 0.000 2.894 139 F HA 0.251 4.778 4.527 0.000 0.000 0.310 139 F C 0.636 176.441 175.800 0.009 0.000 1.204 139 F CA -0.359 57.648 58.000 0.012 0.000 1.290 139 F CB 0.305 39.312 39.000 0.012 0.000 1.317 139 F HN -0.054 nan 8.300 nan 0.000 0.545 140 E N 3.687 123.910 120.200 0.038 0.000 2.324 140 E HA 0.054 4.404 4.350 0.000 0.000 0.271 140 E C -1.552 175.080 176.600 0.052 0.000 1.028 140 E CA -1.780 54.640 56.400 0.032 0.000 0.890 140 E CB 1.279 30.973 29.700 -0.011 0.000 1.004 140 E HN 0.105 nan 8.360 nan 0.000 0.431 141 P HA -0.193 nan 4.420 nan 0.000 0.212 141 P C 1.138 178.454 177.300 0.027 0.000 1.178 141 P CA 0.996 64.120 63.100 0.040 0.000 0.915 141 P CB 0.197 31.916 31.700 0.032 0.000 0.788 142 R N -0.509 120.002 120.500 0.018 0.000 2.117 142 R HA -0.087 4.253 4.340 0.000 0.000 0.243 142 R C 2.366 178.674 176.300 0.013 0.000 1.143 142 R CA 1.825 57.933 56.100 0.013 0.000 0.968 142 R CB -1.754 28.552 30.300 0.010 0.000 0.863 142 R HN 0.294 nan 8.270 nan 0.000 0.444 143 T N 1.209 115.771 114.554 0.013 0.000 2.821 143 T HA -0.013 4.337 4.350 0.000 0.000 0.267 143 T C 2.024 176.738 174.700 0.024 0.000 1.046 143 T CA 1.012 63.120 62.100 0.013 0.000 1.139 143 T CB -0.048 68.822 68.868 0.003 0.000 0.871 143 T HN 0.178 nan 8.240 nan 0.000 0.454 144 I N 1.441 122.033 120.570 0.036 0.000 2.233 144 I HA -0.098 4.072 4.170 0.000 0.000 0.243 144 I C 2.111 178.230 176.117 0.004 0.000 1.093 144 I CA 0.922 62.247 61.300 0.041 0.000 1.380 144 I CB -0.492 37.551 38.000 0.072 0.000 1.067 144 I HN 0.220 nan 8.210 nan 0.000 0.413 145 L N 0.201 121.423 121.223 -0.001 0.000 2.265 145 L HA 0.102 4.442 4.340 0.000 0.000 0.215 145 L C 2.293 179.150 176.870 -0.021 0.000 1.117 145 L CA 1.697 56.525 54.840 -0.020 0.000 0.782 145 L CB -2.089 39.963 42.059 -0.012 0.000 0.914 145 L HN 0.091 nan 8.230 nan 0.000 0.441 146 G N -0.167 108.629 108.800 -0.006 0.000 2.418 146 G HA2 -0.202 3.758 3.960 0.000 0.000 0.217 146 G HA3 -0.202 3.758 3.960 0.000 0.000 0.217 146 G C 1.464 176.359 174.900 -0.008 0.000 1.158 146 G CA 1.267 46.365 45.100 -0.002 0.000 0.771 146 G HN 0.455 nan 8.290 nan 0.000 0.545 147 T N 1.108 115.656 114.554 -0.010 0.000 2.857 147 T HA 0.049 4.399 4.350 0.000 0.000 0.266 147 T C 2.366 177.001 174.700 -0.108 0.000 1.048 147 T CA 0.579 62.671 62.100 -0.013 0.000 1.139 147 T CB -0.046 68.840 68.868 0.030 0.000 0.874 147 T HN 0.232 nan 8.240 nan 0.000 0.455 148 I N 1.129 121.611 120.570 -0.146 0.000 2.226 148 I HA -0.180 3.990 4.170 0.000 0.000 0.245 148 I C 2.809 178.843 176.117 -0.138 0.000 1.100 148 I CA 0.994 62.165 61.300 -0.215 0.000 1.374 148 I CB -0.354 37.548 38.000 -0.162 0.000 1.057 148 I HN 0.252 nan 8.210 nan 0.000 0.413 149 S N 0.734 116.390 115.700 -0.074 0.000 2.359 149 S HA -0.230 4.240 4.470 0.000 0.000 0.224 149 S C 2.240 176.823 174.600 -0.029 0.000 1.035 149 S CA 1.574 59.750 58.200 -0.040 0.000 1.018 149 S CB -0.258 62.933 63.200 -0.015 0.000 0.876 149 S HN 0.467 nan 8.310 nan 0.000 0.448 150 A N 1.323 124.130 122.820 -0.021 0.000 1.940 150 A HA 0.161 4.481 4.320 0.000 0.000 0.219 150 A C 2.482 180.072 177.584 0.010 0.000 1.176 150 A CA 1.974 54.014 52.037 0.005 0.000 0.631 150 A CB -1.392 17.625 19.000 0.028 0.000 0.814 150 A HN 0.817 nan 8.150 nan 0.000 0.446 151 A N -0.271 122.531 122.820 -0.029 0.000 1.873 151 A HA -0.145 4.175 4.320 0.000 0.000 0.215 151 A C 2.121 179.698 177.584 -0.013 0.000 1.186 151 A CA 1.767 53.799 52.037 -0.009 0.000 0.616 151 A CB -0.422 18.456 19.000 -0.204 0.000 0.823 151 A HN 0.532 nan 8.150 nan 0.000 0.442 152 K N -0.299 120.072 120.400 -0.048 0.000 2.057 152 K HA -0.115 4.205 4.320 0.000 0.000 0.207 152 K C 1.584 178.175 176.600 -0.015 0.000 1.049 152 K CA 1.347 57.614 56.287 -0.034 0.000 0.931 152 K CB -0.219 32.255 32.500 -0.044 0.000 0.714 152 K HN 0.356 nan 8.250 nan 0.000 0.440 153 N N 0.965 119.659 118.700 -0.010 0.000 2.453 153 N HA -0.108 4.632 4.740 0.000 0.000 0.183 153 N C 0.872 176.381 175.510 -0.002 0.000 1.041 153 N CA 0.899 53.944 53.050 -0.009 0.000 0.900 153 N CB 0.157 38.642 38.487 -0.004 0.000 0.961 153 N HN 0.196 nan 8.380 nan 0.000 0.443 154 E N 0.542 120.750 120.200 0.014 0.000 2.463 154 E HA 0.151 4.501 4.350 0.000 0.000 0.193 154 E C 0.248 176.863 176.600 0.025 0.000 1.041 154 E CA -0.371 56.044 56.400 0.024 0.000 0.879 154 E CB 0.179 29.906 29.700 0.044 0.000 0.997 154 E HN 0.238 nan 8.360 nan 0.000 0.478 155 L N 0.654 121.886 121.223 0.016 0.000 3.601 155 L HA -0.231 4.109 4.340 0.000 0.000 0.469 155 L C -0.521 176.367 176.870 0.030 0.000 1.294 155 L CA -0.024 54.825 54.840 0.014 0.000 0.829 155 L CB -1.092 40.973 42.059 0.010 0.000 1.628 155 L HN 0.114 nan 8.230 nan 0.000 0.868 156 L N 3.006 124.255 121.223 0.044 0.000 2.297 156 L HA 0.539 4.879 4.340 0.000 0.000 0.277 156 L C -1.384 175.524 176.870 0.064 0.000 1.040 156 L CA -1.410 53.481 54.840 0.084 0.000 0.867 156 L CB 0.907 43.064 42.059 0.163 0.000 1.244 156 L HN -0.067 nan 8.230 nan 0.000 0.433 157 P HA 0.262 nan 4.420 nan 0.000 0.274 157 P C -2.338 174.998 177.300 0.061 0.000 1.237 157 P CA -1.458 61.658 63.100 0.028 0.000 0.793 157 P CB 0.585 32.296 31.700 0.018 0.000 0.977 158 P HA -0.225 nan 4.420 nan 0.000 0.217 158 P C 1.404 178.775 177.300 0.118 0.000 1.151 158 P CA 1.770 64.916 63.100 0.076 0.000 0.849 158 P CB -0.074 31.642 31.700 0.027 0.000 0.787 159 E N -0.396 119.848 120.200 0.073 0.000 2.077 159 E HA -0.200 4.150 4.350 0.000 0.000 0.193 159 E C 1.929 178.568 176.600 0.066 0.000 0.989 159 E CA 1.195 57.630 56.400 0.058 0.000 0.800 159 E CB -1.170 28.550 29.700 0.034 0.000 0.746 159 E HN 0.367 nan 8.360 nan 0.000 0.452 160 Q N -0.071 119.778 119.800 0.081 0.000 2.083 160 Q HA -0.021 4.320 4.340 0.000 0.000 0.198 160 Q C 2.141 178.197 176.000 0.094 0.000 0.969 160 Q CA 0.721 56.568 55.803 0.074 0.000 0.838 160 Q CB -0.568 28.215 28.738 0.075 0.000 0.900 160 Q HN 0.318 nan 8.270 nan 0.000 0.436 161 F N 1.606 121.557 119.950 0.001 0.000 2.075 161 F HA -0.169 4.358 4.527 0.000 0.000 0.297 161 F C 2.147 177.949 175.800 0.004 0.000 1.113 161 F CA 1.603 59.605 58.000 0.003 0.000 1.218 161 F CB -0.419 38.583 39.000 0.004 0.000 0.984 161 F HN 0.062 nan 8.300 nan 0.000 0.472 162 A N -0.603 122.304 122.820 0.145 0.000 2.186 162 A HA -0.219 4.101 4.320 0.000 0.000 0.219 162 A C 1.861 179.414 177.584 -0.052 0.000 1.159 162 A CA 1.431 53.492 52.037 0.039 0.000 0.680 162 A CB -0.795 18.260 19.000 0.091 0.000 0.787 162 A HN 0.437 nan 8.150 nan 0.000 0.467 163 K N -0.410 119.954 120.400 -0.061 0.000 2.814 163 K HA 0.312 4.632 4.320 0.000 0.000 0.213 163 K C -0.134 176.407 176.600 -0.097 0.000 1.113 163 K CA -0.119 56.134 56.287 -0.058 0.000 1.145 163 K CB -0.004 32.483 32.500 -0.022 0.000 0.948 163 K HN 0.425 nan 8.250 nan 0.000 0.464 164 R N 0.000 120.392 120.500 -0.180 0.000 2.786 164 R HA 0.000 4.340 4.340 0.000 0.000 0.208 164 R CA 0.000 55.971 56.100 -0.214 0.000 0.921 164 R CB 0.000 30.145 30.300 -0.259 0.000 0.687 164 R HN 0.000 nan 8.270 nan 0.000 0.535