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 2efh_1_D DATA FIRST_RESID 8 DATA SEQUENCE SINAKLVLLG DVGAGKSSLV LRFVXXXXXX XXXXXXXAAF FSQTLAVNDA DATA SEQUENCE TVKFEIWDTA GQERYHSLAP MYYRGAAAAI IVFDVTNQAS FERAKKWVQE DATA SEQUENCE LQAQGNPNMV MALAGNKSDL LDARKVTAED AQTYAQENGL FFMETSAKTA DATA SEQUENCE TNVKEIFYEI ARRLP 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 8 S HA 0.000 nan 4.470 nan 0.000 0.327 8 S C 0.000 174.578 174.600 -0.036 0.000 1.055 8 S CA 0.000 58.182 58.200 -0.031 0.000 1.107 8 S CB 0.000 63.182 63.200 -0.030 0.000 0.593 9 I N 3.864 124.399 120.570 -0.059 0.000 2.331 9 I HA 0.454 4.624 4.170 -0.000 0.000 0.292 9 I C -0.538 175.529 176.117 -0.083 0.000 0.998 9 I CA -0.519 60.741 61.300 -0.066 0.000 1.267 9 I CB 1.216 39.165 38.000 -0.084 0.000 1.386 9 I HN 0.273 nan 8.210 nan 0.000 0.476 10 N N 6.006 124.680 118.700 -0.043 0.000 2.408 10 N HA 0.677 5.417 4.740 -0.000 0.000 0.280 10 N C -0.916 174.597 175.510 0.006 0.000 1.002 10 N CA -0.450 52.590 53.050 -0.017 0.000 0.907 10 N CB 2.358 40.858 38.487 0.021 0.000 1.161 10 N HN 0.679 nan 8.380 nan 0.000 0.488 11 A N 1.951 124.793 122.820 0.036 0.000 2.381 11 A HA 0.324 4.644 4.320 -0.000 0.000 0.299 11 A C -0.364 177.364 177.584 0.240 0.000 1.049 11 A CA -0.812 51.303 52.037 0.131 0.000 0.715 11 A CB 1.386 20.483 19.000 0.162 0.000 1.222 11 A HN 0.602 nan 8.150 nan 0.000 0.428 12 K N 2.897 123.381 120.400 0.139 0.000 2.276 12 K HA 0.554 4.874 4.320 -0.000 0.000 0.285 12 K C -1.333 175.311 176.600 0.073 0.000 1.062 12 K CA -0.248 56.083 56.287 0.074 0.000 0.918 12 K CB 0.539 32.960 32.500 -0.131 0.000 1.055 12 K HN 0.697 nan 8.250 nan 0.000 0.477 13 L N 5.635 126.922 121.223 0.106 0.000 2.333 13 L HA 0.415 4.755 4.340 -0.000 0.000 0.280 13 L C -1.214 175.693 176.870 0.061 0.000 1.004 13 L CA -0.914 53.937 54.840 0.018 0.000 0.820 13 L CB 1.662 43.633 42.059 -0.146 0.000 1.247 13 L HN 0.411 nan 8.230 nan 0.000 0.416 14 V N 5.725 125.652 119.914 0.023 0.000 2.547 14 V HA 0.416 4.536 4.120 -0.000 0.000 0.299 14 V C -0.016 176.079 176.094 0.001 0.000 1.040 14 V CA -0.605 61.748 62.300 0.088 0.000 0.913 14 V CB 1.761 33.641 31.823 0.096 0.000 0.992 14 V HN 0.573 nan 8.190 nan 0.000 0.449 15 L N 5.729 126.970 121.223 0.030 0.000 2.282 15 L HA 0.637 4.977 4.340 -0.000 0.000 0.288 15 L C -0.708 176.075 176.870 -0.146 0.000 1.033 15 L CA -0.231 54.578 54.840 -0.050 0.000 0.807 15 L CB 1.162 43.236 42.059 0.024 0.000 1.209 15 L HN 0.399 nan 8.230 nan 0.000 0.423 16 L N 2.667 123.729 121.223 -0.267 0.000 2.370 16 L HA 1.005 5.345 4.340 -0.000 0.000 0.266 16 L C 0.110 176.777 176.870 -0.339 0.000 1.002 16 L CA -0.619 53.896 54.840 -0.542 0.000 0.818 16 L CB 2.237 43.665 42.059 -1.052 0.000 1.325 16 L HN 0.749 nan 8.230 nan 0.000 0.418 17 G N 0.509 109.179 108.800 -0.217 0.000 2.352 17 G HA2 0.271 4.231 3.960 -0.000 0.000 0.303 17 G HA3 0.271 4.231 3.960 -0.000 0.000 0.303 17 G C -2.018 173.017 174.900 0.225 0.000 1.593 17 G CA -0.906 44.270 45.100 0.126 0.000 0.963 17 G HN 0.645 nan 8.290 nan 0.000 0.685 18 D N -0.446 120.109 120.400 0.257 0.000 2.377 18 D HA 0.430 5.070 4.640 -0.000 0.000 0.245 18 D C 1.299 177.682 176.300 0.139 0.000 1.196 18 D CA 0.030 54.150 54.000 0.200 0.000 0.962 18 D CB 1.035 41.927 40.800 0.153 0.000 1.127 18 D HN 1.299 nan 8.370 nan 0.000 0.471 19 V N -2.724 117.261 119.914 0.118 0.000 2.763 19 V HA 0.461 4.581 4.120 -0.000 0.000 0.306 19 V C 1.423 177.564 176.094 0.079 0.000 1.059 19 V CA 0.459 62.814 62.300 0.093 0.000 1.138 19 V CB 0.029 31.905 31.823 0.088 0.000 0.940 19 V HN 1.231 nan 8.190 nan 0.000 0.489 20 G N 2.630 111.470 108.800 0.067 0.000 2.199 20 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.254 20 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.254 20 G C 1.043 175.976 174.900 0.057 0.000 0.982 20 G CA 0.871 46.006 45.100 0.057 0.000 0.632 20 G HN 2.008 nan 8.290 nan 0.000 0.529 21 A N -0.093 122.768 122.820 0.069 0.000 1.969 21 A HA 0.473 4.793 4.320 -0.000 0.000 0.218 21 A C 2.606 180.207 177.584 0.029 0.000 1.169 21 A CA 2.539 54.614 52.037 0.064 0.000 0.635 21 A CB -0.448 18.610 19.000 0.097 0.000 0.810 21 A HN 2.541 nan 8.150 nan 0.000 0.445 22 G N -1.274 107.546 108.800 0.033 0.000 2.157 22 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.118 22 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.118 22 G C 0.610 175.530 174.900 0.033 0.000 1.032 22 G CA 0.719 45.834 45.100 0.025 0.000 0.697 22 G HN 0.509 nan 8.290 nan 0.000 0.495 23 K N 0.461 120.887 120.400 0.043 0.000 2.057 23 K HA 0.039 4.359 4.320 -0.000 0.000 0.206 23 K C 2.538 179.185 176.600 0.080 0.000 1.050 23 K CA 2.101 58.418 56.287 0.050 0.000 0.935 23 K CB -0.161 32.364 32.500 0.042 0.000 0.715 23 K HN 0.291 nan 8.250 nan 0.000 0.439 24 S N -0.032 115.715 115.700 0.079 0.000 2.395 24 S HA -0.039 4.431 4.470 -0.000 0.000 0.225 24 S C 1.932 176.586 174.600 0.090 0.000 1.027 24 S CA 1.032 59.293 58.200 0.101 0.000 0.965 24 S CB -0.031 63.221 63.200 0.087 0.000 0.812 24 S HN 0.268 nan 8.310 nan 0.000 0.482 25 S N 1.835 117.574 115.700 0.065 0.000 2.368 25 S HA -0.038 4.432 4.470 -0.000 0.000 0.225 25 S C 1.794 176.427 174.600 0.055 0.000 1.030 25 S CA 0.838 59.068 58.200 0.049 0.000 0.999 25 S CB -0.422 62.799 63.200 0.035 0.000 0.844 25 S HN 0.233 nan 8.310 nan 0.000 0.459 26 L N 1.195 122.461 121.223 0.072 0.000 1.989 26 L HA -0.047 4.293 4.340 -0.000 0.000 0.211 26 L C 2.427 179.381 176.870 0.141 0.000 1.071 26 L CA 1.540 56.446 54.840 0.111 0.000 0.749 26 L CB -0.854 41.272 42.059 0.113 0.000 0.890 26 L HN 0.211 nan 8.230 nan 0.000 0.431 27 V N -1.157 118.836 119.914 0.131 0.000 2.358 27 V HA -0.230 3.890 4.120 -0.000 0.000 0.246 27 V C 2.434 178.444 176.094 -0.141 0.000 1.047 27 V CA 1.387 63.712 62.300 0.041 0.000 1.035 27 V CB -0.141 31.766 31.823 0.140 0.000 0.658 27 V HN 0.355 nan 8.190 nan 0.000 0.452 28 L N 0.405 121.595 121.223 -0.055 0.000 2.042 28 L HA -0.135 4.205 4.340 -0.000 0.000 0.210 28 L C 2.621 179.431 176.870 -0.101 0.000 1.076 28 L CA 2.400 57.189 54.840 -0.085 0.000 0.749 28 L CB -1.467 40.606 42.059 0.024 0.000 0.893 28 L HN 0.416 nan 8.230 nan 0.000 0.432 29 R N -0.651 119.829 120.500 -0.034 0.000 2.081 29 R HA -0.225 4.115 4.340 -0.000 0.000 0.235 29 R C 2.349 178.624 176.300 -0.042 0.000 1.131 29 R CA 1.653 57.740 56.100 -0.021 0.000 0.960 29 R CB -1.038 29.277 30.300 0.026 0.000 0.856 29 R HN 0.330 nan 8.270 nan 0.000 0.436 30 F N 0.805 120.626 119.950 -0.215 0.000 2.102 30 F HA -0.040 4.487 4.527 0.001 0.000 0.298 30 F C 0.963 176.551 175.800 -0.353 0.000 1.105 30 F CA 1.099 58.904 58.000 -0.324 0.000 1.239 30 F CB -0.078 38.515 39.000 -0.679 0.000 0.991 30 F HN -0.018 nan 8.300 nan 0.000 0.474 46 A N -0.675 122.073 122.820 -0.119 0.000 1.935 46 A HA 0.596 4.916 4.320 -0.000 0.000 0.214 46 A C 0.395 177.945 177.584 -0.056 0.000 1.178 46 A CA 1.204 53.206 52.037 -0.058 0.000 0.640 46 A CB -0.064 18.897 19.000 -0.065 0.000 0.825 46 A HN 1.200 nan 8.150 nan 0.000 0.447 47 F N -1.147 118.518 119.950 -0.476 0.000 2.574 47 F HA 0.631 5.157 4.527 -0.001 0.000 0.313 47 F C -1.904 173.499 175.800 -0.661 0.000 1.130 47 F CA -1.527 56.222 58.000 -0.418 0.000 0.936 47 F CB 1.413 40.186 39.000 -0.379 0.000 1.219 47 F HN -0.020 nan 8.300 nan 0.000 0.445 48 F N 2.595 122.134 119.950 -0.684 0.000 2.591 48 F HA 0.479 5.005 4.527 -0.002 0.000 0.309 48 F C -0.270 175.202 175.800 -0.547 0.000 1.098 48 F CA -0.871 56.875 58.000 -0.423 0.000 0.937 48 F CB 2.414 41.314 39.000 -0.167 0.000 1.250 48 F HN 0.233 nan 8.300 nan 0.000 0.447 49 S N 1.879 117.545 115.700 -0.056 0.000 2.429 49 S HA 0.579 5.049 4.470 -0.000 0.000 0.302 49 S C -0.979 173.676 174.600 0.092 0.000 1.115 49 S CA -0.424 57.794 58.200 0.030 0.000 1.095 49 S CB 1.194 64.450 63.200 0.094 0.000 0.987 49 S HN 0.522 nan 8.310 nan 0.000 0.474 50 Q N 2.194 122.070 119.800 0.127 0.000 2.263 50 Q HA 0.404 4.744 4.340 -0.000 0.000 0.266 50 Q C -1.177 174.890 176.000 0.111 0.000 1.002 50 Q CA -0.265 55.601 55.803 0.105 0.000 0.790 50 Q CB 1.548 30.364 28.738 0.130 0.000 1.272 50 Q HN 0.541 nan 8.270 nan 0.000 0.435 51 T N 4.071 118.636 114.554 0.019 0.000 2.806 51 T HA 0.622 4.972 4.350 -0.000 0.000 0.290 51 T C -0.362 174.304 174.700 -0.056 0.000 0.966 51 T CA -0.327 61.754 62.100 -0.032 0.000 1.060 51 T CB 0.313 69.161 68.868 -0.034 0.000 0.927 51 T HN 0.445 nan 8.240 nan 0.000 0.485 52 L N 1.729 122.883 121.223 -0.116 0.000 2.333 52 L HA 0.796 5.136 4.340 -0.000 0.000 0.263 52 L C -0.240 176.546 176.870 -0.141 0.000 1.014 52 L CA -1.416 53.318 54.840 -0.176 0.000 0.820 52 L CB 1.896 43.780 42.059 -0.293 0.000 1.352 52 L HN 0.656 nan 8.230 nan 0.000 0.421 53 A N 2.131 124.896 122.820 -0.092 0.000 2.267 53 A HA 0.730 5.050 4.320 -0.000 0.000 0.315 53 A C -1.005 176.602 177.584 0.040 0.000 1.297 53 A CA -0.414 51.615 52.037 -0.014 0.000 0.865 53 A CB 0.915 19.932 19.000 0.029 0.000 1.165 53 A HN 0.344 nan 8.150 nan 0.000 0.513 54 V N 3.531 123.455 119.914 0.017 0.000 2.482 54 V HA 0.326 4.446 4.120 -0.000 0.000 0.295 54 V C -0.416 175.695 176.094 0.029 0.000 1.026 54 V CA -0.987 61.345 62.300 0.054 0.000 0.856 54 V CB 1.165 33.017 31.823 0.049 0.000 1.001 54 V HN 0.931 nan 8.190 nan 0.000 0.424 55 N N 3.815 122.538 118.700 0.038 0.000 2.671 55 N HA -0.201 4.539 4.740 -0.000 0.000 0.261 55 N C 0.572 176.089 175.510 0.011 0.000 1.053 55 N CA 1.289 54.352 53.050 0.022 0.000 0.732 55 N CB -0.731 37.766 38.487 0.017 0.000 0.887 55 N HN 1.063 nan 8.380 nan 0.000 0.546 56 D N -3.025 117.382 120.400 0.011 0.000 2.921 56 D HA -0.236 4.404 4.640 -0.000 0.000 0.202 56 D C 0.022 176.320 176.300 -0.004 0.000 1.082 56 D CA 1.983 55.985 54.000 0.004 0.000 1.014 56 D CB -0.768 40.033 40.800 0.003 0.000 1.120 56 D HN 0.834 nan 8.370 nan 0.000 0.416 57 A N -0.844 121.971 122.820 -0.009 0.000 2.325 57 A HA 0.703 5.023 4.320 -0.000 0.000 0.333 57 A C 0.127 177.689 177.584 -0.037 0.000 1.155 57 A CA -0.075 51.949 52.037 -0.022 0.000 0.814 57 A CB 1.491 20.476 19.000 -0.025 0.000 1.206 57 A HN 0.077 nan 8.150 nan 0.000 0.482 58 T N 1.497 116.020 114.554 -0.051 0.000 2.771 58 T HA 0.508 4.857 4.350 -0.000 0.000 0.281 58 T C -0.597 174.031 174.700 -0.119 0.000 0.982 58 T CA -0.216 61.840 62.100 -0.073 0.000 0.978 58 T CB 1.068 69.904 68.868 -0.054 0.000 0.930 58 T HN 0.412 nan 8.240 nan 0.000 0.447 59 V N 4.479 124.280 119.914 -0.188 0.000 2.384 59 V HA 0.425 4.545 4.120 -0.000 0.000 0.287 59 V C 0.197 176.074 176.094 -0.362 0.000 1.020 59 V CA -0.803 61.302 62.300 -0.325 0.000 0.850 59 V CB 1.587 33.113 31.823 -0.495 0.000 0.987 59 V HN 0.674 nan 8.190 nan 0.000 0.436 60 K N 4.508 124.741 120.400 -0.279 0.000 2.281 60 K HA 0.452 4.772 4.320 -0.000 0.000 0.272 60 K C -1.372 175.151 176.600 -0.129 0.000 1.048 60 K CA -0.497 55.695 56.287 -0.159 0.000 0.898 60 K CB 0.636 33.108 32.500 -0.046 0.000 1.128 60 K HN 0.428 nan 8.250 nan 0.000 0.460 61 F N 2.417 122.405 119.950 0.063 0.000 2.424 61 F HA 0.191 4.718 4.527 -0.001 0.000 0.356 61 F C 0.831 176.678 175.800 0.079 0.000 1.110 61 F CA -0.559 57.493 58.000 0.088 0.000 1.161 61 F CB 1.005 40.083 39.000 0.131 0.000 1.115 61 F HN 0.421 nan 8.300 nan 0.000 0.507 62 E N 4.337 124.731 120.200 0.323 0.000 2.167 62 E HA 0.407 4.757 4.350 -0.000 0.000 0.284 62 E C -0.854 175.909 176.600 0.272 0.000 1.016 62 E CA -0.339 56.193 56.400 0.220 0.000 0.817 62 E CB 0.733 30.662 29.700 0.381 0.000 1.080 62 E HN 0.460 nan 8.360 nan 0.000 0.397 63 I N 4.278 124.904 120.570 0.093 0.000 2.330 63 I HA 0.244 4.413 4.170 -0.000 0.000 0.289 63 I C -0.878 175.418 176.117 0.298 0.000 1.001 63 I CA -0.753 60.682 61.300 0.225 0.000 1.193 63 I CB 0.730 38.865 38.000 0.225 0.000 1.345 63 I HN 0.412 nan 8.210 nan 0.000 0.461 64 W N 5.247 126.619 121.300 0.120 0.000 2.278 64 W HA 0.316 4.977 4.660 0.001 0.000 0.317 64 W C 0.202 176.814 176.519 0.155 0.000 1.030 64 W CA -0.544 56.930 57.345 0.215 0.000 1.334 64 W CB 0.606 30.220 29.460 0.257 0.000 1.215 64 W HN 0.351 nan 8.180 nan 0.000 0.405 65 D N 1.816 122.378 120.400 0.269 0.000 2.341 65 D HA 0.361 5.000 4.640 -0.000 0.000 0.245 65 D C 0.110 176.460 176.300 0.083 0.000 1.106 65 D CA 0.329 54.418 54.000 0.149 0.000 0.905 65 D CB 1.154 42.014 40.800 0.099 0.000 1.202 65 D HN 0.273 nan 8.370 nan 0.000 0.426 66 T N -0.699 113.829 114.554 -0.043 0.000 2.907 66 T HA 0.743 5.093 4.350 -0.000 0.000 0.292 66 T C -0.346 174.247 174.700 -0.179 0.000 1.043 66 T CA -1.070 60.880 62.100 -0.251 0.000 1.003 66 T CB 1.475 70.192 68.868 -0.251 0.000 1.084 66 T HN 0.387 nan 8.240 nan 0.000 0.483 67 A N 0.783 123.463 122.820 -0.235 0.000 2.409 67 A HA 0.600 4.920 4.320 -0.000 0.000 0.267 67 A C 1.358 179.007 177.584 0.109 0.000 1.127 67 A CA -0.158 51.836 52.037 -0.072 0.000 0.795 67 A CB -0.302 18.588 19.000 -0.184 0.000 1.061 67 A HN 1.243 nan 8.150 nan 0.000 0.502 68 G N 1.641 110.536 108.800 0.158 0.000 2.939 68 G HA2 0.235 4.195 3.960 -0.000 0.000 0.210 68 G HA3 0.235 4.195 3.960 -0.000 0.000 0.210 68 G C 0.491 175.554 174.900 0.271 0.000 1.160 68 G CA -0.063 45.185 45.100 0.247 0.000 0.770 68 G HN 0.748 nan 8.290 nan 0.000 0.543 69 Q N 0.335 120.300 119.800 0.274 0.000 2.364 69 Q HA 0.277 4.617 4.340 -0.000 0.000 0.267 69 Q C 1.163 177.251 176.000 0.148 0.000 0.999 69 Q CA -0.104 55.821 55.803 0.203 0.000 0.886 69 Q CB 1.292 30.166 28.738 0.226 0.000 1.243 69 Q HN 0.186 nan 8.270 nan 0.000 0.415 70 E N 2.558 122.783 120.200 0.042 0.000 2.160 70 E HA -0.253 4.097 4.350 -0.000 0.000 0.195 70 E C 1.516 178.100 176.600 -0.027 0.000 0.991 70 E CA 1.694 58.096 56.400 0.003 0.000 0.810 70 E CB 0.074 29.746 29.700 -0.047 0.000 0.742 70 E HN 0.631 nan 8.360 nan 0.000 0.466 71 R N -0.859 119.531 120.500 -0.184 0.000 2.241 71 R HA -0.148 4.192 4.340 -0.000 0.000 0.224 71 R C 1.077 177.166 176.300 -0.353 0.000 1.101 71 R CA 1.536 57.441 56.100 -0.326 0.000 0.995 71 R CB -0.559 29.445 30.300 -0.494 0.000 0.870 71 R HN 0.311 nan 8.270 nan 0.000 0.463 72 Y N -0.612 119.757 120.300 0.115 0.000 2.485 72 Y HA 0.099 4.649 4.550 0.000 0.000 0.260 72 Y C 1.867 177.888 175.900 0.202 0.000 1.173 72 Y CA -0.183 57.993 58.100 0.127 0.000 1.252 72 Y CB -0.019 38.498 38.460 0.094 0.000 1.123 72 Y HN 0.194 nan 8.280 nan 0.000 0.524 73 H N 1.280 120.463 119.070 0.187 0.000 2.353 73 H HA -0.208 4.348 4.556 -0.000 0.000 0.298 73 H C 2.183 177.639 175.328 0.213 0.000 1.103 73 H CA 1.945 58.109 56.048 0.194 0.000 1.293 73 H CB -0.253 29.516 29.762 0.012 0.000 1.372 73 H HN 0.248 nan 8.280 nan 0.000 0.501 74 S N -0.466 115.209 115.700 -0.041 0.000 2.555 74 S HA -0.021 4.449 4.470 -0.000 0.000 0.230 74 S C 2.040 176.664 174.600 0.039 0.000 0.978 74 S CA 0.833 58.967 58.200 -0.111 0.000 0.934 74 S CB -0.435 62.724 63.200 -0.068 0.000 0.766 74 S HN 0.471 nan 8.310 nan 0.000 0.533 75 L N 0.542 121.859 121.223 0.156 0.000 2.375 75 L HA 0.242 4.582 4.340 -0.000 0.000 0.215 75 L C 2.993 180.026 176.870 0.271 0.000 1.108 75 L CA 0.576 55.543 54.840 0.213 0.000 0.830 75 L CB -0.760 41.464 42.059 0.274 0.000 0.959 75 L HN 0.408 nan 8.230 nan 0.000 0.457 76 A N 1.361 124.351 122.820 0.283 0.000 1.927 76 A HA -0.167 4.152 4.320 -0.000 0.000 0.220 76 A C -0.108 177.466 177.584 -0.016 0.000 1.185 76 A CA 1.849 54.081 52.037 0.324 0.000 0.639 76 A CB -1.730 17.666 19.000 0.660 0.000 0.820 76 A HN 0.274 nan 8.150 nan 0.000 0.451 77 P HA -0.155 nan 4.420 nan 0.000 0.219 77 P C 1.508 178.508 177.300 -0.500 0.000 1.146 77 P CA 1.347 63.891 63.100 -0.927 0.000 0.808 77 P CB -0.214 31.257 31.700 -0.383 0.000 0.779 78 M N -3.003 116.506 119.600 -0.151 0.000 2.213 78 M HA -0.175 4.305 4.480 -0.000 0.000 0.263 78 M C 1.688 177.899 176.300 -0.148 0.000 1.062 78 M CA 1.875 57.102 55.300 -0.122 0.000 1.105 78 M CB -0.776 31.774 32.600 -0.082 0.000 1.385 78 M HN 0.012 nan 8.290 nan 0.000 0.417 79 Y N -1.391 118.898 120.300 -0.017 0.000 2.314 79 Y HA -0.155 4.395 4.550 -0.001 0.000 0.294 79 Y C 2.184 178.065 175.900 -0.032 0.000 1.119 79 Y CA 0.829 59.013 58.100 0.139 0.000 1.179 79 Y CB -0.319 38.301 38.460 0.267 0.000 1.025 79 Y HN 0.315 nan 8.280 nan 0.000 0.541 80 Y N -0.164 120.208 120.300 0.121 0.000 2.511 80 Y HA 0.286 4.836 4.550 -0.001 0.000 0.279 80 Y C 0.851 176.713 175.900 -0.063 0.000 1.157 80 Y CA -1.144 56.954 58.100 -0.003 0.000 1.300 80 Y CB -0.632 37.844 38.460 0.027 0.000 1.052 80 Y HN -0.227 nan 8.280 nan 0.000 0.529 81 R N 1.732 122.161 120.500 -0.117 0.000 2.502 81 R HA 0.236 4.576 4.340 -0.000 0.000 0.292 81 R C 1.244 177.474 176.300 -0.117 0.000 0.998 81 R CA 1.308 57.355 56.100 -0.087 0.000 1.056 81 R CB -0.344 29.874 30.300 -0.137 0.000 0.939 81 R HN 0.792 nan 8.270 nan 0.000 0.411 82 G N 2.189 110.959 108.800 -0.050 0.000 2.155 82 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.257 82 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.257 82 G C 0.066 174.915 174.900 -0.086 0.000 0.983 82 G CA 0.156 45.214 45.100 -0.069 0.000 0.676 82 G HN 0.908 nan 8.290 nan 0.000 0.528 83 A N -0.170 122.611 122.820 -0.065 0.000 2.409 83 A HA 0.808 5.128 4.320 -0.000 0.000 0.262 83 A C 1.442 179.023 177.584 -0.005 0.000 1.113 83 A CA 0.975 52.976 52.037 -0.061 0.000 0.790 83 A CB 0.844 19.826 19.000 -0.030 0.000 1.046 83 A HN 1.690 nan 8.150 nan 0.000 0.496 84 A N 1.975 124.804 122.820 0.015 0.000 2.081 84 A HA 0.556 4.876 4.320 -0.000 0.000 0.214 84 A C 1.079 178.697 177.584 0.057 0.000 1.158 84 A CA 1.350 53.414 52.037 0.045 0.000 0.724 84 A CB -0.188 18.854 19.000 0.069 0.000 0.826 84 A HN 2.085 nan 8.150 nan 0.000 0.463 85 A N -1.871 120.975 122.820 0.044 0.000 2.609 85 A HA 0.791 5.111 4.320 -0.000 0.000 0.291 85 A C -0.790 176.771 177.584 -0.039 0.000 1.096 85 A CA 0.003 52.053 52.037 0.020 0.000 0.684 85 A CB 0.744 19.777 19.000 0.055 0.000 1.282 85 A HN 1.595 nan 8.150 nan 0.000 0.412 86 A N 0.441 123.212 122.820 -0.082 0.000 2.488 86 A HA 0.721 5.041 4.320 -0.000 0.000 0.298 86 A C -1.288 176.185 177.584 -0.186 0.000 1.044 86 A CA -0.284 51.679 52.037 -0.122 0.000 0.693 86 A CB 0.847 19.781 19.000 -0.110 0.000 1.272 86 A HN 0.822 nan 8.150 nan 0.000 0.402 87 I N 2.568 123.005 120.570 -0.221 0.000 2.339 87 I HA 0.352 4.521 4.170 -0.000 0.000 0.290 87 I C -0.883 175.126 176.117 -0.180 0.000 0.994 87 I CA -0.339 60.806 61.300 -0.259 0.000 1.191 87 I CB 1.458 39.231 38.000 -0.379 0.000 1.343 87 I HN 0.490 nan 8.210 nan 0.000 0.458 88 I N 7.346 127.841 120.570 -0.124 0.000 2.328 88 I HA 0.265 4.435 4.170 -0.000 0.000 0.287 88 I C -0.244 175.912 176.117 0.066 0.000 1.012 88 I CA -0.566 60.709 61.300 -0.041 0.000 1.195 88 I CB 1.240 39.256 38.000 0.027 0.000 1.350 88 I HN 0.195 nan 8.210 nan 0.000 0.464 89 V N 7.275 127.222 119.914 0.055 0.000 2.481 89 V HA 0.505 4.625 4.120 -0.000 0.000 0.286 89 V C -0.199 176.038 176.094 0.238 0.000 1.042 89 V CA -0.515 61.831 62.300 0.077 0.000 0.928 89 V CB 1.064 32.889 31.823 0.004 0.000 0.986 89 V HN 0.589 nan 8.190 nan 0.000 0.462 90 F N 1.090 121.101 119.950 0.101 0.000 2.650 90 F HA 0.770 5.297 4.527 0.000 0.000 0.320 90 F C -0.855 175.006 175.800 0.102 0.000 1.091 90 F CA -1.244 56.832 58.000 0.126 0.000 0.962 90 F CB 1.732 40.853 39.000 0.202 0.000 1.363 90 F HN 0.390 nan 8.300 nan 0.000 0.482 91 D N 1.659 122.164 120.400 0.174 0.000 2.373 91 D HA 0.228 4.868 4.640 -0.000 0.000 0.227 91 D C 1.117 177.498 176.300 0.135 0.000 1.091 91 D CA -0.444 53.582 54.000 0.043 0.000 0.840 91 D CB 1.960 42.815 40.800 0.090 0.000 1.060 91 D HN 0.654 nan 8.370 nan 0.000 0.502 92 V N 2.174 122.075 119.914 -0.022 0.000 2.828 92 V HA -0.149 3.971 4.120 -0.000 0.000 0.260 92 V C 1.590 177.736 176.094 0.087 0.000 1.101 92 V CA 2.112 64.468 62.300 0.093 0.000 1.123 92 V CB -1.510 30.325 31.823 0.020 0.000 0.704 92 V HN 0.685 nan 8.190 nan 0.000 0.493 93 T N -2.929 111.663 114.554 0.063 0.000 3.144 93 T HA 0.176 4.526 4.350 -0.000 0.000 0.249 93 T C 0.601 175.340 174.700 0.065 0.000 1.089 93 T CA 0.117 62.247 62.100 0.050 0.000 0.989 93 T CB -0.565 68.322 68.868 0.031 0.000 0.992 93 T HN 0.532 nan 8.240 nan 0.000 0.540 94 N N 1.118 119.882 118.700 0.107 0.000 2.577 94 N HA 0.175 4.914 4.740 -0.000 0.000 0.275 94 N C 0.465 176.060 175.510 0.142 0.000 1.091 94 N CA -0.179 52.936 53.050 0.109 0.000 0.843 94 N CB 2.179 40.731 38.487 0.108 0.000 1.295 94 N HN 0.109 nan 8.380 nan 0.000 0.530 95 Q N 3.662 123.520 119.800 0.098 0.000 2.061 95 Q HA -0.020 4.320 4.340 -0.000 0.000 0.204 95 Q C 1.640 177.700 176.000 0.101 0.000 0.984 95 Q CA 2.479 58.344 55.803 0.103 0.000 0.846 95 Q CB -0.141 28.632 28.738 0.058 0.000 0.902 95 Q HN 0.704 nan 8.270 nan 0.000 0.421 96 A N -0.118 122.737 122.820 0.059 0.000 1.972 96 A HA -0.188 4.132 4.320 -0.000 0.000 0.219 96 A C 2.262 179.865 177.584 0.032 0.000 1.169 96 A CA 2.032 54.080 52.037 0.019 0.000 0.635 96 A CB -1.054 17.951 19.000 0.009 0.000 0.810 96 A HN 0.620 nan 8.150 nan 0.000 0.446 97 S N -1.180 114.585 115.700 0.108 0.000 2.382 97 S HA -0.171 4.299 4.470 -0.000 0.000 0.228 97 S C 1.820 176.527 174.600 0.179 0.000 1.027 97 S CA 1.444 59.744 58.200 0.168 0.000 0.991 97 S CB -0.651 62.691 63.200 0.238 0.000 0.823 97 S HN 0.546 nan 8.310 nan 0.000 0.469 98 F N 3.037 122.943 119.950 -0.072 0.000 2.146 98 F HA 0.091 4.618 4.527 -0.001 0.000 0.298 98 F C 2.354 177.922 175.800 -0.387 0.000 1.096 98 F CA 1.474 59.203 58.000 -0.452 0.000 1.275 98 F CB -0.463 38.195 39.000 -0.569 0.000 1.008 98 F HN 0.113 nan 8.300 nan 0.000 0.480 99 E N 0.242 120.229 120.200 -0.356 0.000 2.110 99 E HA -0.183 4.167 4.350 -0.000 0.000 0.193 99 E C 2.399 178.780 176.600 -0.365 0.000 0.988 99 E CA 0.744 56.889 56.400 -0.424 0.000 0.804 99 E CB -0.449 29.109 29.700 -0.236 0.000 0.745 99 E HN 0.365 nan 8.360 nan 0.000 0.458 100 R N 0.352 120.714 120.500 -0.229 0.000 2.115 100 R HA 0.024 4.364 4.340 -0.000 0.000 0.230 100 R C 2.160 178.368 176.300 -0.153 0.000 1.111 100 R CA 0.979 56.945 56.100 -0.223 0.000 0.976 100 R CB -0.356 29.875 30.300 -0.115 0.000 0.870 100 R HN 0.131 nan 8.270 nan 0.000 0.445 101 A N 1.238 124.013 122.820 -0.074 0.000 1.902 101 A HA -0.189 4.131 4.320 -0.000 0.000 0.217 101 A C 2.070 179.569 177.584 -0.142 0.000 1.181 101 A CA 1.488 53.543 52.037 0.029 0.000 0.623 101 A CB -0.235 18.782 19.000 0.028 0.000 0.818 101 A HN 0.221 nan 8.150 nan 0.000 0.443 102 K N -0.031 120.070 120.400 -0.500 0.000 2.026 102 K HA -0.114 4.206 4.320 -0.000 0.000 0.208 102 K C 2.099 178.570 176.600 -0.215 0.000 1.048 102 K CA 1.613 57.551 56.287 -0.581 0.000 0.929 102 K CB -0.139 31.746 32.500 -1.025 0.000 0.713 102 K HN 0.391 nan 8.250 nan 0.000 0.439 103 K N -0.204 120.041 120.400 -0.258 0.000 2.057 103 K HA -0.170 4.150 4.320 -0.000 0.000 0.207 103 K C 2.003 178.520 176.600 -0.138 0.000 1.049 103 K CA 1.660 57.811 56.287 -0.227 0.000 0.931 103 K CB -0.233 32.053 32.500 -0.357 0.000 0.714 103 K HN 0.284 nan 8.250 nan 0.000 0.440 104 W N 0.944 122.181 121.300 -0.104 0.000 2.321 104 W HA -0.256 4.404 4.660 0.000 0.000 0.306 104 W C 2.172 178.647 176.519 -0.074 0.000 1.217 104 W CA 0.431 57.734 57.345 -0.070 0.000 1.257 104 W CB -0.429 28.996 29.460 -0.058 0.000 1.145 104 W HN -0.149 nan 8.180 nan 0.000 0.509 105 V N 0.306 120.337 119.914 0.194 0.000 2.261 105 V HA -0.363 3.756 4.120 -0.000 0.000 0.246 105 V C 2.075 178.220 176.094 0.085 0.000 1.047 105 V CA 2.213 64.593 62.300 0.133 0.000 1.015 105 V CB -1.140 30.810 31.823 0.213 0.000 0.642 105 V HN 0.265 nan 8.190 nan 0.000 0.446 106 Q N -0.189 119.659 119.800 0.079 0.000 2.112 106 Q HA -0.305 4.034 4.340 -0.000 0.000 0.206 106 Q C 2.315 178.334 176.000 0.031 0.000 0.987 106 Q CA 2.211 58.040 55.803 0.042 0.000 0.858 106 Q CB -0.287 28.464 28.738 0.021 0.000 0.905 106 Q HN 0.763 nan 8.270 nan 0.000 0.420 107 E N 0.747 120.975 120.200 0.046 0.000 2.077 107 E HA -0.187 4.162 4.350 -0.000 0.000 0.193 107 E C 1.903 178.493 176.600 -0.017 0.000 0.989 107 E CA 0.759 57.196 56.400 0.062 0.000 0.800 107 E CB -0.013 29.778 29.700 0.152 0.000 0.746 107 E HN 0.321 nan 8.360 nan 0.000 0.452 108 L N 0.413 121.589 121.223 -0.078 0.000 2.093 108 L HA -0.183 4.156 4.340 -0.000 0.000 0.208 108 L C 2.704 179.534 176.870 -0.067 0.000 1.085 108 L CA 1.177 55.907 54.840 -0.183 0.000 0.755 108 L CB -0.316 41.633 42.059 -0.184 0.000 0.904 108 L HN 0.207 nan 8.230 nan 0.000 0.435 109 Q N -0.331 119.456 119.800 -0.022 0.000 2.084 109 Q HA -0.207 4.133 4.340 -0.000 0.000 0.202 109 Q C 2.407 178.412 176.000 0.008 0.000 0.978 109 Q CA 1.759 57.559 55.803 -0.005 0.000 0.844 109 Q CB -0.246 28.490 28.738 -0.003 0.000 0.898 109 Q HN 0.574 nan 8.270 nan 0.000 0.426 110 A N 0.266 123.096 122.820 0.018 0.000 1.897 110 A HA -0.128 4.192 4.320 -0.000 0.000 0.215 110 A C 1.831 179.449 177.584 0.057 0.000 1.181 110 A CA 1.083 53.141 52.037 0.035 0.000 0.620 110 A CB 0.105 19.130 19.000 0.042 0.000 0.821 110 A HN 0.204 nan 8.150 nan 0.000 0.443 111 Q N -1.064 118.783 119.800 0.077 0.000 2.245 111 Q HA 0.177 4.517 4.340 -0.000 0.000 0.236 111 Q C 0.873 176.989 176.000 0.192 0.000 0.842 111 Q CA 0.609 56.505 55.803 0.156 0.000 0.945 111 Q CB 0.318 29.221 28.738 0.275 0.000 1.122 111 Q HN 0.484 nan 8.270 nan 0.000 0.506 112 G N 2.504 111.354 108.800 0.084 0.000 2.504 112 G HA2 0.291 4.251 3.960 -0.000 0.000 0.288 112 G HA3 0.291 4.251 3.960 -0.000 0.000 0.288 112 G C -0.075 174.864 174.900 0.065 0.000 1.182 112 G CA -0.553 44.598 45.100 0.085 0.000 0.894 112 G HN 0.214 nan 8.290 nan 0.000 0.521 113 N N 1.020 119.759 118.700 0.065 0.000 2.454 113 N HA 0.143 4.883 4.740 -0.000 0.000 0.254 113 N C -2.044 173.483 175.510 0.029 0.000 1.228 113 N CA -1.373 51.702 53.050 0.043 0.000 0.900 113 N CB 0.660 39.168 38.487 0.036 0.000 1.089 113 N HN 0.077 nan 8.380 nan 0.000 0.449 114 P HA -0.043 nan 4.420 nan 0.000 0.221 114 P C 0.166 177.477 177.300 0.019 0.000 1.150 114 P CA 0.971 64.082 63.100 0.019 0.000 0.800 114 P CB 0.192 31.902 31.700 0.018 0.000 0.787 115 N N -1.126 117.586 118.700 0.021 0.000 2.467 115 N HA 0.017 4.756 4.740 -0.000 0.000 0.184 115 N C 0.865 176.393 175.510 0.030 0.000 1.106 115 N CA 0.064 53.129 53.050 0.024 0.000 0.892 115 N CB -0.435 38.066 38.487 0.023 0.000 0.969 115 N HN 0.260 nan 8.380 nan 0.000 0.454 116 M N 1.806 121.423 119.600 0.027 0.000 2.255 116 M HA -0.079 4.401 4.480 -0.000 0.000 0.356 116 M C -0.601 175.722 176.300 0.039 0.000 1.338 116 M CA 0.491 55.808 55.300 0.028 0.000 0.962 116 M CB 0.484 33.091 32.600 0.012 0.000 1.877 116 M HN -0.261 nan 8.290 nan 0.000 0.463 117 V N 7.877 127.825 119.914 0.056 0.000 2.432 117 V HA 0.256 4.375 4.120 -0.000 0.000 0.271 117 V C 0.213 176.344 176.094 0.061 0.000 1.046 117 V CA -0.016 62.338 62.300 0.090 0.000 0.945 117 V CB 0.973 32.871 31.823 0.126 0.000 0.992 117 V HN 0.859 nan 8.190 nan 0.000 0.471 118 M N 4.560 124.195 119.600 0.058 0.000 2.311 118 M HA 0.728 5.208 4.480 -0.000 0.000 0.325 118 M C -0.266 175.920 176.300 -0.190 0.000 1.061 118 M CA -0.390 54.885 55.300 -0.042 0.000 0.957 118 M CB 2.140 34.722 32.600 -0.029 0.000 1.646 118 M HN 0.646 nan 8.290 nan 0.000 0.434 119 A N 3.112 125.706 122.820 -0.378 0.000 2.330 119 A HA 0.792 5.111 4.320 -0.000 0.000 0.327 119 A C -1.355 175.992 177.584 -0.396 0.000 1.155 119 A CA -0.655 50.901 52.037 -0.801 0.000 0.803 119 A CB 1.027 19.513 19.000 -0.858 0.000 1.208 119 A HN 0.786 nan 8.150 nan 0.000 0.477 120 L N 2.724 123.781 121.223 -0.277 0.000 2.265 120 L HA 0.684 5.024 4.340 -0.000 0.000 0.289 120 L C 0.246 177.175 176.870 0.098 0.000 1.033 120 L CA 0.050 54.945 54.840 0.092 0.000 0.814 120 L CB 1.103 43.377 42.059 0.358 0.000 1.203 120 L HN 0.756 nan 8.230 nan 0.000 0.423 121 A N 4.045 126.893 122.820 0.047 0.000 2.256 121 A HA 0.672 4.991 4.320 -0.000 0.000 0.317 121 A C 0.351 177.759 177.584 -0.293 0.000 1.318 121 A CA -0.100 51.854 52.037 -0.138 0.000 0.894 121 A CB 0.375 19.262 19.000 -0.189 0.000 1.165 121 A HN 0.854 nan 8.150 nan 0.000 0.525 122 G N 2.544 111.106 108.800 -0.397 0.000 2.807 122 G HA2 0.363 4.322 3.960 -0.000 0.000 0.316 122 G HA3 0.363 4.322 3.960 -0.000 0.000 0.316 122 G C 0.032 174.621 174.900 -0.518 0.000 0.900 122 G CA -0.354 44.202 45.100 -0.907 0.000 1.499 122 G HN 0.722 nan 8.290 nan 0.000 0.484 123 N N 1.243 119.659 118.700 -0.473 0.000 2.408 123 N HA 0.207 4.947 4.740 -0.000 0.000 0.260 123 N C 0.796 176.210 175.510 -0.161 0.000 1.242 123 N CA -0.372 52.538 53.050 -0.233 0.000 0.959 123 N CB 0.377 38.772 38.487 -0.154 0.000 1.201 123 N HN 0.453 nan 8.380 nan 0.000 0.511 124 K N -1.138 119.208 120.400 -0.091 0.000 3.117 124 K HA -0.182 4.138 4.320 -0.000 0.000 0.269 124 K C 0.641 177.212 176.600 -0.047 0.000 1.098 124 K CA 0.735 56.991 56.287 -0.052 0.000 0.785 124 K CB -2.271 30.209 32.500 -0.033 0.000 1.242 124 K HN 0.654 nan 8.250 nan 0.000 0.491 125 S N 0.489 116.154 115.700 -0.058 0.000 2.419 125 S HA -0.198 4.272 4.470 -0.000 0.000 0.233 125 S C 1.563 176.151 174.600 -0.021 0.000 1.016 125 S CA 1.326 59.503 58.200 -0.039 0.000 0.974 125 S CB -0.198 62.973 63.200 -0.049 0.000 0.786 125 S HN 0.516 nan 8.310 nan 0.000 0.492 126 D N 1.890 122.277 120.400 -0.021 0.000 2.221 126 D HA -0.144 4.496 4.640 -0.000 0.000 0.204 126 D C 0.602 176.897 176.300 -0.007 0.000 0.982 126 D CA 0.560 54.552 54.000 -0.013 0.000 0.857 126 D CB -0.541 40.252 40.800 -0.011 0.000 0.934 126 D HN 0.425 nan 8.370 nan 0.000 0.475 127 L N 1.242 122.460 121.223 -0.007 0.000 2.369 127 L HA 0.150 4.489 4.340 -0.000 0.000 0.279 127 L C 1.530 178.401 176.870 0.001 0.000 1.108 127 L CA -0.480 54.358 54.840 -0.002 0.000 0.852 127 L CB 1.254 43.313 42.059 -0.000 0.000 1.169 127 L HN -0.073 nan 8.230 nan 0.000 0.452 128 L N 1.706 122.930 121.223 0.002 0.000 2.262 128 L HA 0.017 4.357 4.340 -0.000 0.000 0.197 128 L C 1.582 178.455 176.870 0.004 0.000 1.073 128 L CA 0.484 55.326 54.840 0.003 0.000 0.800 128 L CB -0.141 41.920 42.059 0.003 0.000 0.987 128 L HN 0.564 nan 8.230 nan 0.000 0.470 129 D N 1.002 121.404 120.400 0.004 0.000 2.123 129 D HA -0.175 4.465 4.640 -0.000 0.000 0.196 129 D C 1.974 178.278 176.300 0.006 0.000 0.992 129 D CA 1.625 55.628 54.000 0.005 0.000 0.833 129 D CB -0.022 40.781 40.800 0.005 0.000 0.954 129 D HN 0.290 nan 8.370 nan 0.000 0.455 130 A N -0.062 122.762 122.820 0.008 0.000 2.238 130 A HA 0.045 4.365 4.320 -0.000 0.000 0.208 130 A C 1.170 178.762 177.584 0.013 0.000 1.177 130 A CA -0.178 51.865 52.037 0.011 0.000 0.804 130 A CB -0.320 18.687 19.000 0.012 0.000 0.823 130 A HN 0.051 nan 8.150 nan 0.000 0.482 131 R N 0.499 121.005 120.500 0.010 0.000 2.538 131 R HA 0.093 4.433 4.340 -0.000 0.000 0.282 131 R C 0.269 176.574 176.300 0.008 0.000 1.009 131 R CA 0.520 56.626 56.100 0.012 0.000 1.063 131 R CB 0.380 30.685 30.300 0.009 0.000 0.945 131 R HN 0.066 nan 8.270 nan 0.000 0.414 132 K N 3.044 123.450 120.400 0.010 0.000 2.529 132 K HA 0.153 4.473 4.320 -0.000 0.000 0.215 132 K C -0.655 175.925 176.600 -0.033 0.000 1.286 132 K CA 0.097 56.384 56.287 -0.000 0.000 0.997 132 K CB 1.125 33.636 32.500 0.017 0.000 1.063 132 K HN 0.325 nan 8.250 nan 0.000 0.590 133 V N 3.672 123.556 119.914 -0.050 0.000 2.350 133 V HA 0.171 4.291 4.120 -0.000 0.000 0.285 133 V C 0.244 176.239 176.094 -0.166 0.000 1.014 133 V CA -0.904 61.282 62.300 -0.189 0.000 0.831 133 V CB 1.111 32.766 31.823 -0.279 0.000 1.000 133 V HN 0.286 nan 8.190 nan 0.000 0.433 134 T N 2.331 116.776 114.554 -0.181 0.000 2.926 134 T HA 0.364 4.714 4.350 -0.000 0.000 0.307 134 T C 1.441 176.049 174.700 -0.153 0.000 1.059 134 T CA 0.207 62.237 62.100 -0.116 0.000 1.122 134 T CB 1.543 70.361 68.868 -0.084 0.000 0.972 134 T HN 0.787 nan 8.240 nan 0.000 0.545 135 A N 1.250 124.048 122.820 -0.038 0.000 1.972 135 A HA -0.086 4.234 4.320 -0.000 0.000 0.219 135 A C 2.298 179.836 177.584 -0.077 0.000 1.169 135 A CA 1.800 53.852 52.037 0.025 0.000 0.635 135 A CB -0.992 18.113 19.000 0.177 0.000 0.810 135 A HN 1.053 nan 8.150 nan 0.000 0.446 136 E N -0.185 119.982 120.200 -0.055 0.000 2.051 136 E HA -0.253 4.097 4.350 -0.000 0.000 0.192 136 E C 1.342 177.892 176.600 -0.084 0.000 0.991 136 E CA 1.486 57.860 56.400 -0.044 0.000 0.799 136 E CB -0.154 29.534 29.700 -0.020 0.000 0.748 136 E HN 0.515 nan 8.360 nan 0.000 0.449 137 D N -0.051 120.267 120.400 -0.136 0.000 2.117 137 D HA -0.121 4.519 4.640 -0.000 0.000 0.197 137 D C 1.734 177.964 176.300 -0.116 0.000 0.987 137 D CA 1.429 55.365 54.000 -0.106 0.000 0.829 137 D CB -0.254 40.457 40.800 -0.148 0.000 0.961 137 D HN 0.316 nan 8.370 nan 0.000 0.460 138 A N 0.300 122.849 122.820 -0.452 0.000 1.897 138 A HA -0.185 4.135 4.320 -0.000 0.000 0.215 138 A C 2.123 179.438 177.584 -0.449 0.000 1.181 138 A CA 1.631 53.292 52.037 -0.627 0.000 0.620 138 A CB -0.586 17.514 19.000 -1.499 0.000 0.821 138 A HN 0.141 nan 8.150 nan 0.000 0.443 139 Q N 0.032 119.612 119.800 -0.366 0.000 2.020 139 Q HA -0.126 4.213 4.340 -0.000 0.000 0.202 139 Q C 2.004 178.037 176.000 0.055 0.000 0.982 139 Q CA 2.804 58.615 55.803 0.014 0.000 0.838 139 Q CB -1.097 27.706 28.738 0.109 0.000 0.899 139 Q HN 0.553 nan 8.270 nan 0.000 0.423 140 T N 0.013 114.586 114.554 0.030 0.000 2.635 140 T HA -0.217 4.133 4.350 -0.000 0.000 0.267 140 T C 1.417 176.154 174.700 0.062 0.000 1.040 140 T CA 1.633 63.761 62.100 0.046 0.000 1.156 140 T CB -0.809 68.085 68.868 0.043 0.000 0.863 140 T HN 0.445 nan 8.240 nan 0.000 0.430 141 Y N 2.050 122.348 120.300 -0.003 0.000 2.097 141 Y HA -0.125 4.425 4.550 -0.000 0.000 0.282 141 Y C 2.611 178.516 175.900 0.008 0.000 1.152 141 Y CA 1.208 59.306 58.100 -0.003 0.000 1.136 141 Y CB -0.786 37.676 38.460 0.002 0.000 0.975 141 Y HN 0.192 nan 8.280 nan 0.000 0.498 142 A N -0.422 122.470 122.820 0.120 0.000 1.940 142 A HA -0.257 4.063 4.320 -0.000 0.000 0.219 142 A C 2.083 179.675 177.584 0.014 0.000 1.176 142 A CA 1.951 54.041 52.037 0.089 0.000 0.631 142 A CB -0.716 18.421 19.000 0.228 0.000 0.814 142 A HN 0.533 nan 8.150 nan 0.000 0.446 143 Q N -0.163 119.651 119.800 0.024 0.000 2.123 143 Q HA -0.053 4.287 4.340 -0.000 0.000 0.199 143 Q C 1.677 177.652 176.000 -0.041 0.000 0.966 143 Q CA 1.685 57.500 55.803 0.019 0.000 0.845 143 Q CB -0.278 28.484 28.738 0.040 0.000 0.907 143 Q HN 0.786 nan 8.270 nan 0.000 0.439 144 E N -0.513 119.626 120.200 -0.102 0.000 2.478 144 E HA -0.009 4.341 4.350 -0.000 0.000 0.198 144 E C 0.399 176.881 176.600 -0.198 0.000 1.046 144 E CA 0.285 56.600 56.400 -0.141 0.000 0.870 144 E CB 0.207 29.812 29.700 -0.158 0.000 0.818 144 E HN 0.287 nan 8.360 nan 0.000 0.527 145 N N -0.631 117.930 118.700 -0.232 0.000 2.194 145 N HA 0.069 4.808 4.740 -0.000 0.000 0.231 145 N C 0.365 175.815 175.510 -0.099 0.000 1.247 145 N CA 0.560 53.472 53.050 -0.230 0.000 0.884 145 N CB 1.825 40.042 38.487 -0.449 0.000 1.146 145 N HN 0.172 nan 8.380 nan 0.000 0.516 146 G N 1.737 110.510 108.800 -0.045 0.000 2.143 146 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.248 146 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.248 146 G C 0.042 174.977 174.900 0.057 0.000 0.991 146 G CA 1.047 46.152 45.100 0.008 0.000 0.689 146 G HN 0.407 nan 8.290 nan 0.000 0.522 147 L N -2.614 118.653 121.223 0.074 0.000 2.230 147 L HA 1.033 5.372 4.340 -0.000 0.000 0.255 147 L C 0.146 177.156 176.870 0.233 0.000 1.039 147 L CA -1.975 52.948 54.840 0.138 0.000 0.846 147 L CB 1.282 43.372 42.059 0.052 0.000 1.419 147 L HN 0.345 nan 8.230 nan 0.000 0.435 148 F N -0.699 119.301 119.950 0.084 0.000 2.522 148 F HA 0.703 5.230 4.527 -0.001 0.000 0.324 148 F C -1.024 174.893 175.800 0.195 0.000 1.077 148 F CA -1.080 56.989 58.000 0.116 0.000 0.944 148 F CB 1.346 40.381 39.000 0.059 0.000 1.175 148 F HN 0.484 nan 8.300 nan 0.000 0.468 149 F N 4.842 124.860 119.950 0.114 0.000 2.436 149 F HA 0.677 5.204 4.527 0.000 0.000 0.340 149 F C -1.089 174.774 175.800 0.104 0.000 1.113 149 F CA -0.855 57.183 58.000 0.064 0.000 1.022 149 F CB 1.280 40.366 39.000 0.143 0.000 1.128 149 F HN 0.496 nan 8.300 nan 0.000 0.466 150 M N 5.904 125.054 119.600 -0.751 0.000 2.263 150 M HA 0.252 4.732 4.480 -0.000 0.000 0.295 150 M C -1.069 174.672 176.300 -0.932 0.000 1.028 150 M CA -0.578 54.312 55.300 -0.684 0.000 0.921 150 M CB 2.361 34.817 32.600 -0.240 0.000 1.601 150 M HN 0.610 nan 8.290 nan 0.000 0.440 151 E N 2.620 122.336 120.200 -0.805 0.000 2.316 151 E HA 0.295 4.644 4.350 -0.000 0.000 0.275 151 E C -0.127 176.315 176.600 -0.263 0.000 1.029 151 E CA 0.005 56.128 56.400 -0.461 0.000 0.871 151 E CB 1.085 30.647 29.700 -0.229 0.000 1.022 151 E HN 0.614 nan 8.360 nan 0.000 0.418 152 T N -0.772 113.654 114.554 -0.214 0.000 2.916 152 T HA 0.545 4.894 4.350 -0.000 0.000 0.292 152 T C -0.301 174.343 174.700 -0.094 0.000 1.064 152 T CA -0.974 61.047 62.100 -0.133 0.000 1.011 152 T CB 1.897 70.692 68.868 -0.122 0.000 1.152 152 T HN 0.220 nan 8.240 nan 0.000 0.510 153 S N -0.529 115.139 115.700 -0.052 0.000 2.737 153 S HA 0.572 5.042 4.470 -0.000 0.000 0.269 153 S C 0.932 175.526 174.600 -0.010 0.000 1.150 153 S CA -0.150 58.030 58.200 -0.034 0.000 1.077 153 S CB 0.519 63.703 63.200 -0.028 0.000 1.075 153 S HN 1.124 nan 8.310 nan 0.000 0.476 154 A N 4.708 127.526 122.820 -0.004 0.000 2.015 154 A HA 0.009 4.329 4.320 -0.000 0.000 0.219 154 A C 2.021 179.610 177.584 0.009 0.000 1.163 154 A CA 1.252 53.298 52.037 0.014 0.000 0.646 154 A CB -0.326 18.685 19.000 0.019 0.000 0.806 154 A HN 0.755 nan 8.150 nan 0.000 0.448 155 K N -0.307 120.093 120.400 0.002 0.000 2.057 155 K HA -0.124 4.195 4.320 -0.000 0.000 0.206 155 K C 1.732 178.332 176.600 -0.000 0.000 1.050 155 K CA 1.839 58.127 56.287 0.001 0.000 0.935 155 K CB -0.140 32.359 32.500 -0.002 0.000 0.715 155 K HN 0.607 nan 8.250 nan 0.000 0.439 156 T N -3.503 111.050 114.554 -0.002 0.000 3.054 156 T HA 0.379 4.729 4.350 -0.000 0.000 0.255 156 T C 0.801 175.501 174.700 -0.000 0.000 1.035 156 T CA 0.522 62.620 62.100 -0.003 0.000 0.941 156 T CB 0.613 69.477 68.868 -0.006 0.000 1.026 156 T HN 0.275 nan 8.240 nan 0.000 0.533 157 A N 0.599 123.422 122.820 0.006 0.000 3.396 157 A HA -0.172 4.148 4.320 -0.000 0.000 0.267 157 A C 0.696 178.291 177.584 0.018 0.000 1.139 157 A CA 1.068 53.116 52.037 0.018 0.000 1.115 157 A CB -2.883 16.126 19.000 0.015 0.000 1.133 157 A HN 0.646 nan 8.150 nan 0.000 0.920 158 T N 1.439 115.994 114.554 0.002 0.000 2.793 158 T HA 0.365 4.715 4.350 -0.000 0.000 0.289 158 T C 1.091 175.785 174.700 -0.010 0.000 0.956 158 T CA 0.775 62.870 62.100 -0.008 0.000 1.177 158 T CB 0.121 68.977 68.868 -0.021 0.000 0.897 158 T HN 0.761 nan 8.240 nan 0.000 0.533 159 N N 1.224 119.923 118.700 -0.002 0.000 2.909 159 N HA -0.178 4.562 4.740 -0.000 0.000 0.242 159 N C 1.124 176.661 175.510 0.045 0.000 0.975 159 N CA 0.863 53.914 53.050 0.001 0.000 0.921 159 N CB -1.543 36.916 38.487 -0.047 0.000 1.112 159 N HN 0.455 nan 8.380 nan 0.000 0.581 160 V N 0.693 120.659 119.914 0.088 0.000 2.270 160 V HA -0.167 3.953 4.120 -0.000 0.000 0.245 160 V C 2.346 178.628 176.094 0.313 0.000 1.043 160 V CA 1.860 64.269 62.300 0.180 0.000 1.014 160 V CB -0.221 31.706 31.823 0.173 0.000 0.645 160 V HN 0.316 nan 8.190 nan 0.000 0.447 161 K N -0.166 120.422 120.400 0.313 0.000 2.063 161 K HA -0.235 4.085 4.320 -0.000 0.000 0.208 161 K C 2.209 179.038 176.600 0.381 0.000 1.048 161 K CA 1.876 58.435 56.287 0.455 0.000 0.928 161 K CB -0.188 32.464 32.500 0.253 0.000 0.713 161 K HN 0.474 nan 8.250 nan 0.000 0.442 162 E N 1.051 121.349 120.200 0.163 0.000 2.058 162 E HA -0.189 4.161 4.350 -0.000 0.000 0.194 162 E C 1.869 178.567 176.600 0.163 0.000 0.997 162 E CA 1.044 57.507 56.400 0.104 0.000 0.801 162 E CB -0.213 29.504 29.700 0.028 0.000 0.746 162 E HN 0.280 nan 8.360 nan 0.000 0.450 163 I N -0.368 120.269 120.570 0.113 0.000 2.208 163 I HA -0.291 3.879 4.170 -0.000 0.000 0.245 163 I C 1.525 177.611 176.117 -0.051 0.000 1.097 163 I CA 1.257 62.576 61.300 0.031 0.000 1.363 163 I CB 0.032 37.939 38.000 -0.155 0.000 1.051 163 I HN 0.057 nan 8.210 nan 0.000 0.413 164 F N -0.344 119.525 119.950 -0.135 0.000 2.163 164 F HA -0.198 4.330 4.527 0.001 0.000 0.297 164 F C 2.141 177.975 175.800 0.056 0.000 1.094 164 F CA 1.454 59.280 58.000 -0.289 0.000 1.290 164 F CB -0.734 37.661 39.000 -1.008 0.000 1.017 164 F HN 0.028 nan 8.300 nan 0.000 0.483 165 Y N -0.005 120.428 120.300 0.221 0.000 2.224 165 Y HA -0.212 4.338 4.550 -0.001 0.000 0.289 165 Y C 2.415 178.386 175.900 0.119 0.000 1.146 165 Y CA 1.554 59.773 58.100 0.200 0.000 1.182 165 Y CB -0.577 37.976 38.460 0.155 0.000 0.983 165 Y HN -0.022 nan 8.280 nan 0.000 0.524 166 E N 0.279 120.615 120.200 0.227 0.000 2.150 166 E HA -0.135 4.215 4.350 -0.000 0.000 0.193 166 E C 1.968 178.578 176.600 0.016 0.000 0.985 166 E CA 0.965 57.385 56.400 0.033 0.000 0.814 166 E CB -0.355 29.300 29.700 -0.074 0.000 0.752 166 E HN 0.305 nan 8.360 nan 0.000 0.466 167 I N 0.420 121.093 120.570 0.172 0.000 2.252 167 I HA -0.174 3.995 4.170 -0.000 0.000 0.245 167 I C 2.203 178.470 176.117 0.250 0.000 1.102 167 I CA 1.256 62.684 61.300 0.214 0.000 1.385 167 I CB -1.363 36.699 38.000 0.102 0.000 1.064 167 I HN 0.162 nan 8.210 nan 0.000 0.414 168 A N 0.542 123.554 122.820 0.321 0.000 1.933 168 A HA -0.216 4.104 4.320 -0.000 0.000 0.218 168 A C 2.471 180.103 177.584 0.080 0.000 1.175 168 A CA 1.254 53.413 52.037 0.205 0.000 0.628 168 A CB -0.556 18.509 19.000 0.108 0.000 0.814 168 A HN 0.237 nan 8.150 nan 0.000 0.444 169 R N 0.132 120.677 120.500 0.074 0.000 2.081 169 R HA -0.046 4.293 4.340 -0.000 0.000 0.235 169 R C 1.965 178.269 176.300 0.007 0.000 1.131 169 R CA 1.488 57.605 56.100 0.028 0.000 0.960 169 R CB -0.346 29.961 30.300 0.011 0.000 0.856 169 R HN 0.568 nan 8.270 nan 0.000 0.436 170 R N 0.027 120.530 120.500 0.005 0.000 2.276 170 R HA 0.107 4.447 4.340 -0.000 0.000 0.203 170 R C 0.458 176.778 176.300 0.034 0.000 1.017 170 R CA -0.023 56.077 56.100 0.000 0.000 1.010 170 R CB -0.046 30.244 30.300 -0.017 0.000 0.900 170 R HN 0.104 nan 8.270 nan 0.000 0.469 171 L N 3.202 124.456 121.223 0.051 0.000 2.462 171 L HA 0.118 4.458 4.340 -0.000 0.000 0.272 171 L C -1.617 175.268 176.870 0.024 0.000 1.166 171 L CA -1.429 53.441 54.840 0.051 0.000 0.880 171 L CB 0.202 42.296 42.059 0.058 0.000 1.142 171 L HN -0.013 nan 8.230 nan 0.000 0.473 172 P HA 0.000 nan 4.420 nan 0.000 0.216 172 P CA 0.000 63.108 63.100 0.014 0.000 0.800 172 P CB 0.000 31.710 31.700 0.016 0.000 0.726