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 3b4p_1_A DATA FIRST_RESID 9 DATA SEQUENCE NTSENRAQVA ARQHNRKIVE QYMHTRGEAR LKRHLLFTED GVGGLWTTDS DATA SEQUENCE GQPIAIRGRE KLGEHAVWSL QCFPDWVWTD IQIFETQDPN WFWVECRGEG DATA SEQUENCE AIVFPGYPRG QYRNHFLHSF RFENGLIKEQ REFMNPCEQF RSLGIEVPEV DATA SEQUENCE RRDGLPS 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 9 N HA 0.000 nan 4.740 nan 0.000 0.220 9 N C 0.000 175.510 175.510 -0.000 0.000 1.280 9 N CA 0.000 53.050 53.050 -0.000 0.000 0.885 9 N CB 0.000 38.487 38.487 -0.000 0.000 1.341 10 T N -2.518 112.036 114.554 0.000 0.000 2.874 10 T HA 0.331 4.681 4.350 -0.000 0.000 0.281 10 T C 1.685 176.386 174.700 0.000 0.000 0.994 10 T CA 0.231 62.332 62.100 0.000 0.000 1.015 10 T CB 1.387 70.255 68.868 0.001 0.000 1.028 10 T HN 0.089 nan 8.240 nan 0.000 0.523 11 S N 0.504 116.204 115.700 0.000 0.000 2.402 11 S HA -0.148 4.321 4.470 -0.000 0.000 0.229 11 S C 1.583 176.183 174.600 0.001 0.000 1.021 11 S CA 0.951 59.151 58.200 -0.000 0.000 0.974 11 S CB -0.781 62.418 63.200 -0.001 0.000 0.800 11 S HN 0.838 nan 8.310 nan 0.000 0.484 12 E N 1.978 122.179 120.200 0.002 0.000 2.049 12 E HA -0.193 4.157 4.350 -0.000 0.000 0.198 12 E C 1.980 178.582 176.600 0.004 0.000 1.007 12 E CA 1.505 57.907 56.400 0.003 0.000 0.809 12 E CB -0.355 29.347 29.700 0.004 0.000 0.749 12 E HN 0.498 nan 8.360 nan 0.000 0.450 13 N N 0.710 119.412 118.700 0.003 0.000 2.109 13 N HA -0.075 4.665 4.740 -0.000 0.000 0.188 13 N C 1.761 177.272 175.510 0.003 0.000 1.034 13 N CA 0.889 53.941 53.050 0.003 0.000 0.846 13 N CB -0.296 38.192 38.487 0.002 0.000 1.010 13 N HN 0.067 nan 8.380 nan 0.000 0.425 14 R N 0.841 121.342 120.500 0.002 0.000 2.153 14 R HA -0.153 4.187 4.340 -0.000 0.000 0.252 14 R C 2.129 178.429 176.300 0.001 0.000 1.158 14 R CA 1.629 57.730 56.100 0.001 0.000 0.975 14 R CB -0.437 29.863 30.300 -0.000 0.000 0.871 14 R HN 0.234 nan 8.270 nan 0.000 0.450 15 A N 0.821 123.642 122.820 0.000 0.000 1.877 15 A HA -0.243 4.077 4.320 -0.000 0.000 0.216 15 A C 2.051 179.636 177.584 0.002 0.000 1.186 15 A CA 1.463 53.499 52.037 -0.002 0.000 0.620 15 A CB -0.401 18.598 19.000 -0.001 0.000 0.822 15 A HN 0.375 nan 8.150 nan 0.000 0.443 16 Q N -0.652 119.151 119.800 0.006 0.000 2.083 16 Q HA -0.067 4.273 4.340 -0.000 0.000 0.198 16 Q C 2.124 178.132 176.000 0.014 0.000 0.969 16 Q CA 1.374 57.184 55.803 0.011 0.000 0.838 16 Q CB -0.327 28.418 28.738 0.011 0.000 0.900 16 Q HN 0.454 nan 8.270 nan 0.000 0.436 17 V N 1.257 121.177 119.914 0.011 0.000 2.324 17 V HA -0.338 3.782 4.120 -0.000 0.000 0.250 17 V C 2.271 178.378 176.094 0.021 0.000 1.060 17 V CA 1.963 64.272 62.300 0.015 0.000 1.042 17 V CB -0.994 30.835 31.823 0.010 0.000 0.650 17 V HN 0.428 nan 8.190 nan 0.000 0.450 18 A N -0.140 122.689 122.820 0.015 0.000 1.877 18 A HA -0.122 4.197 4.320 -0.000 0.000 0.216 18 A C 2.455 180.057 177.584 0.030 0.000 1.186 18 A CA 2.161 54.208 52.037 0.016 0.000 0.620 18 A CB -0.891 18.108 19.000 -0.001 0.000 0.822 18 A HN 0.585 nan 8.150 nan 0.000 0.443 19 A N -0.360 122.470 122.820 0.018 0.000 1.883 19 A HA -0.207 4.112 4.320 -0.000 0.000 0.217 19 A C 2.290 179.904 177.584 0.050 0.000 1.186 19 A CA 1.927 53.978 52.037 0.022 0.000 0.624 19 A CB -0.517 18.493 19.000 0.016 0.000 0.822 19 A HN 0.567 nan 8.150 nan 0.000 0.444 20 R N -0.850 119.689 120.500 0.064 0.000 2.075 20 R HA -0.132 4.208 4.340 -0.000 0.000 0.232 20 R C 2.396 178.772 176.300 0.127 0.000 1.126 20 R CA 1.634 57.819 56.100 0.141 0.000 0.963 20 R CB -0.303 30.051 30.300 0.089 0.000 0.858 20 R HN 0.696 nan 8.270 nan 0.000 0.435 21 Q N -0.869 118.967 119.800 0.060 0.000 2.084 21 Q HA -0.241 4.099 4.340 -0.000 0.000 0.202 21 Q C 1.928 177.905 176.000 -0.038 0.000 0.978 21 Q CA 2.022 57.835 55.803 0.018 0.000 0.844 21 Q CB -0.081 28.668 28.738 0.019 0.000 0.898 21 Q HN 0.510 nan 8.270 nan 0.000 0.426 22 H N 0.312 119.319 119.070 -0.105 0.000 2.293 22 H HA -0.081 4.475 4.556 -0.000 0.000 0.300 22 H C 1.685 176.857 175.328 -0.261 0.000 1.082 22 H CA 2.136 58.101 56.048 -0.139 0.000 1.308 22 H CB 0.054 29.753 29.762 -0.105 0.000 1.375 22 H HN 0.228 nan 8.280 nan 0.000 0.495 23 N N 0.375 118.871 118.700 -0.341 0.000 2.166 23 N HA -0.165 4.574 4.740 -0.000 0.000 0.186 23 N C 2.048 176.916 175.510 -1.069 0.000 1.019 23 N CA 1.328 53.826 53.050 -0.921 0.000 0.856 23 N CB -0.449 37.312 38.487 -1.209 0.000 0.993 23 N HN 0.444 nan 8.380 nan 0.000 0.426 24 R N 1.252 121.259 120.500 -0.822 0.000 2.105 24 R HA -0.058 4.282 4.340 -0.000 0.000 0.239 24 R C 1.606 177.617 176.300 -0.480 0.000 1.135 24 R CA 1.272 56.935 56.100 -0.727 0.000 0.967 24 R CB 0.103 30.260 30.300 -0.239 0.000 0.861 24 R HN -0.041 nan 8.270 nan 0.000 0.442 25 K N 0.350 120.516 120.400 -0.390 0.000 2.148 25 K HA -0.046 4.274 4.320 -0.000 0.000 0.204 25 K C 1.934 178.353 176.600 -0.303 0.000 1.050 25 K CA 0.824 56.932 56.287 -0.298 0.000 0.942 25 K CB -0.040 32.301 32.500 -0.266 0.000 0.724 25 K HN 0.278 nan 8.250 nan 0.000 0.446 26 I N 0.650 120.993 120.570 -0.379 0.000 2.353 26 I HA -0.164 4.006 4.170 -0.000 0.000 0.248 26 I C 2.300 178.266 176.117 -0.253 0.000 1.119 26 I CA 0.733 61.889 61.300 -0.240 0.000 1.417 26 I CB -0.982 36.953 38.000 -0.109 0.000 1.078 26 I HN -0.192 nan 8.210 nan 0.000 0.421 27 V N 1.146 120.798 119.914 -0.437 0.000 2.332 27 V HA -0.267 3.853 4.120 -0.000 0.000 0.248 27 V C 2.452 178.317 176.094 -0.381 0.000 1.055 27 V CA 1.706 63.600 62.300 -0.677 0.000 1.038 27 V CB -0.678 30.633 31.823 -0.854 0.000 0.651 27 V HN 0.434 nan 8.190 nan 0.000 0.450 28 E N -0.427 119.629 120.200 -0.240 0.000 2.051 28 E HA -0.268 4.082 4.350 -0.000 0.000 0.192 28 E C 2.362 179.008 176.600 0.077 0.000 0.991 28 E CA 1.368 57.753 56.400 -0.025 0.000 0.799 28 E CB -0.188 29.474 29.700 -0.063 0.000 0.748 28 E HN 0.656 nan 8.360 nan 0.000 0.449 29 Q N -0.099 119.693 119.800 -0.014 0.000 2.061 29 Q HA -0.231 4.108 4.340 -0.000 0.000 0.204 29 Q C 2.053 178.101 176.000 0.080 0.000 0.984 29 Q CA 1.739 57.561 55.803 0.031 0.000 0.846 29 Q CB -0.297 28.430 28.738 -0.019 0.000 0.902 29 Q HN 0.381 nan 8.270 nan 0.000 0.421 30 Y N 0.373 120.615 120.300 -0.097 0.000 2.128 30 Y HA -0.262 4.288 4.550 -0.000 0.000 0.284 30 Y C 2.111 177.995 175.900 -0.027 0.000 1.154 30 Y CA 1.380 59.448 58.100 -0.053 0.000 1.149 30 Y CB 0.087 38.455 38.460 -0.154 0.000 0.976 30 Y HN 0.104 nan 8.280 nan 0.000 0.505 31 M N -0.856 118.816 119.600 0.119 0.000 2.394 31 M HA -0.151 4.329 4.480 -0.000 0.000 0.264 31 M C 1.261 177.498 176.300 -0.104 0.000 1.073 31 M CA 1.473 56.731 55.300 -0.071 0.000 1.111 31 M CB -1.010 31.433 32.600 -0.263 0.000 1.401 31 M HN 0.408 nan 8.290 nan 0.000 0.448 32 H N -0.678 118.451 119.070 0.098 0.000 2.551 32 H HA 0.189 4.745 4.556 -0.000 0.000 0.271 32 H C 0.026 175.401 175.328 0.078 0.000 0.984 32 H CA 0.151 56.253 56.048 0.089 0.000 1.164 32 H CB 0.198 29.978 29.762 0.029 0.000 1.437 32 H HN 0.156 nan 8.280 nan 0.000 0.550 33 T N 2.845 117.475 114.554 0.126 0.000 2.799 33 T HA 0.243 4.593 4.350 -0.000 0.000 0.296 33 T C 0.709 175.457 174.700 0.080 0.000 0.947 33 T CA 0.108 62.252 62.100 0.073 0.000 1.141 33 T CB 0.781 69.645 68.868 -0.006 0.000 0.891 33 T HN 0.295 nan 8.240 nan 0.000 0.533 34 R N 1.520 122.058 120.500 0.062 0.000 2.867 34 R HA 0.731 5.071 4.340 -0.000 0.000 0.268 34 R C 0.778 177.102 176.300 0.040 0.000 1.014 34 R CA -0.763 55.364 56.100 0.046 0.000 0.946 34 R CB 1.634 31.953 30.300 0.032 0.000 1.208 34 R HN 0.837 nan 8.270 nan 0.000 0.477 35 G N 1.029 109.851 108.800 0.038 0.000 2.569 35 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.259 35 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.259 35 G C 0.541 175.464 174.900 0.038 0.000 1.263 35 G CA 0.227 45.348 45.100 0.034 0.000 0.928 35 G HN 0.592 nan 8.290 nan 0.000 0.572 36 E N -0.006 120.213 120.200 0.033 0.000 2.171 36 E HA -0.148 4.202 4.350 -0.000 0.000 0.197 36 E C 2.944 179.571 176.600 0.044 0.000 0.997 36 E CA 2.030 58.453 56.400 0.037 0.000 0.810 36 E CB -0.888 28.830 29.700 0.031 0.000 0.738 36 E HN 1.110 nan 8.360 nan 0.000 0.467 37 A N 1.039 123.882 122.820 0.040 0.000 2.131 37 A HA -0.213 4.106 4.320 -0.000 0.000 0.220 37 A C 2.090 179.703 177.584 0.049 0.000 1.158 37 A CA 1.357 53.418 52.037 0.040 0.000 0.665 37 A CB -0.481 18.539 19.000 0.033 0.000 0.795 37 A HN 0.149 nan 8.150 nan 0.000 0.460 38 R N -0.604 119.928 120.500 0.054 0.000 2.152 38 R HA -0.023 4.317 4.340 -0.000 0.000 0.232 38 R C 1.577 177.942 176.300 0.108 0.000 1.117 38 R CA 1.218 57.357 56.100 0.065 0.000 0.981 38 R CB -0.443 29.894 30.300 0.062 0.000 0.870 38 R HN 0.539 nan 8.270 nan 0.000 0.451 39 L N 0.422 121.709 121.223 0.107 0.000 2.456 39 L HA -0.111 4.229 4.340 -0.000 0.000 0.224 39 L C 1.433 178.457 176.870 0.256 0.000 1.148 39 L CA 1.177 56.105 54.840 0.148 0.000 0.825 39 L CB -0.066 42.055 42.059 0.104 0.000 0.937 39 L HN 0.086 nan 8.230 nan 0.000 0.450 40 K N -0.643 119.860 120.400 0.171 0.000 2.414 40 K HA 0.108 4.428 4.320 -0.000 0.000 0.204 40 K C 1.607 178.181 176.600 -0.043 0.000 1.026 40 K CA -0.191 56.131 56.287 0.057 0.000 1.108 40 K CB 0.558 33.064 32.500 0.010 0.000 0.855 40 K HN 0.095 nan 8.250 nan 0.000 0.517 41 R N 1.328 121.888 120.500 0.101 0.000 2.189 41 R HA -0.096 4.244 4.340 -0.000 0.000 0.218 41 R C 2.153 178.586 176.300 0.223 0.000 1.074 41 R CA 1.123 57.285 56.100 0.102 0.000 0.991 41 R CB -0.036 30.298 30.300 0.057 0.000 0.883 41 R HN 0.375 nan 8.270 nan 0.000 0.457 42 H N 0.133 119.329 119.070 0.210 0.000 2.457 42 H HA -0.132 4.423 4.556 -0.000 0.000 0.297 42 H C 1.732 177.226 175.328 0.278 0.000 1.092 42 H CA 0.970 57.154 56.048 0.226 0.000 1.309 42 H CB -0.596 29.210 29.762 0.073 0.000 1.382 42 H HN 0.270 nan 8.280 nan 0.000 0.535 43 L N 0.704 121.667 121.223 -0.433 0.000 2.450 43 L HA -0.073 4.267 4.340 -0.000 0.000 0.224 43 L C 2.193 179.083 176.870 0.033 0.000 1.149 43 L CA 0.398 55.118 54.840 -0.200 0.000 0.816 43 L CB -0.214 41.689 42.059 -0.260 0.000 0.932 43 L HN 0.241 nan 8.230 nan 0.000 0.449 44 L N -1.529 119.769 121.223 0.125 0.000 2.558 44 L HA 0.054 4.394 4.340 -0.000 0.000 0.225 44 L C 0.418 177.266 176.870 -0.037 0.000 1.128 44 L CA -0.007 54.862 54.840 0.049 0.000 0.868 44 L CB -0.092 41.983 42.059 0.027 0.000 1.006 44 L HN 0.037 nan 8.230 nan 0.000 0.454 45 F N 0.013 119.987 119.950 0.041 0.000 2.377 45 F HA 0.192 4.719 4.527 -0.000 0.000 0.328 45 F C 1.435 177.246 175.800 0.017 0.000 1.094 45 F CA -0.927 57.083 58.000 0.016 0.000 1.093 45 F CB 0.962 39.986 39.000 0.040 0.000 1.214 45 F HN -0.119 nan 8.300 nan 0.000 0.518 46 T N -1.534 113.121 114.554 0.168 0.000 2.856 46 T HA -0.033 4.317 4.350 -0.000 0.000 0.329 46 T C 1.007 175.785 174.700 0.130 0.000 1.094 46 T CA -0.439 61.732 62.100 0.118 0.000 1.112 46 T CB 0.740 69.650 68.868 0.069 0.000 1.009 46 T HN 0.706 nan 8.240 nan 0.000 0.550 47 E N 0.898 121.150 120.200 0.087 0.000 2.160 47 E HA -0.146 4.204 4.350 -0.000 0.000 0.195 47 E C 1.424 178.057 176.600 0.055 0.000 0.991 47 E CA 1.736 58.179 56.400 0.072 0.000 0.810 47 E CB -0.215 29.516 29.700 0.052 0.000 0.742 47 E HN 0.896 nan 8.360 nan 0.000 0.466 48 D N -1.412 119.016 120.400 0.047 0.000 2.368 48 D HA 0.116 4.755 4.640 -0.000 0.000 0.218 48 D C 0.696 177.015 176.300 0.031 0.000 1.112 48 D CA 0.059 54.076 54.000 0.028 0.000 0.834 48 D CB -0.500 40.311 40.800 0.019 0.000 0.953 48 D HN 0.100 nan 8.370 nan 0.000 0.505 49 G N -0.017 108.826 108.800 0.072 0.000 2.544 49 G HA2 0.404 4.363 3.960 -0.000 0.000 0.242 49 G HA3 0.404 4.363 3.960 -0.000 0.000 0.242 49 G C -0.322 174.595 174.900 0.029 0.000 1.247 49 G CA -0.299 44.876 45.100 0.126 0.000 0.840 49 G HN 0.113 nan 8.290 nan 0.000 0.578 50 V N 0.755 120.696 119.914 0.045 0.000 2.604 50 V HA 0.855 4.975 4.120 -0.000 0.000 0.305 50 V C 0.718 176.807 176.094 -0.008 0.000 1.043 50 V CA 0.001 62.292 62.300 -0.015 0.000 0.888 50 V CB 1.624 33.477 31.823 0.049 0.000 0.995 50 V HN 1.140 nan 8.190 nan 0.000 0.429 51 G N 1.115 109.856 108.800 -0.099 0.000 2.680 51 G HA2 0.910 4.870 3.960 -0.000 0.000 0.290 51 G HA3 0.910 4.870 3.960 -0.000 0.000 0.290 51 G C -0.378 174.549 174.900 0.044 0.000 1.355 51 G CA -0.185 44.901 45.100 -0.022 0.000 0.903 51 G HN 1.383 nan 8.290 nan 0.000 0.474 52 G N -1.565 107.315 108.800 0.133 0.000 2.350 52 G HA2 0.485 4.445 3.960 -0.000 0.000 0.282 52 G HA3 0.485 4.445 3.960 -0.000 0.000 0.282 52 G C -2.027 173.026 174.900 0.256 0.000 1.314 52 G CA -0.288 44.881 45.100 0.115 0.000 0.915 52 G HN 1.519 nan 8.290 nan 0.000 0.499 53 L N 0.848 122.149 121.223 0.130 0.000 2.276 53 L HA 0.643 4.983 4.340 -0.000 0.000 0.286 53 L C 0.468 177.340 176.870 0.004 0.000 1.024 53 L CA -0.810 54.097 54.840 0.113 0.000 0.826 53 L CB 0.677 42.792 42.059 0.093 0.000 1.211 53 L HN 0.704 nan 8.230 nan 0.000 0.422 54 W N 3.044 124.145 121.300 -0.332 0.000 3.139 54 W HA 0.075 4.735 4.660 -0.000 0.000 0.260 54 W C 0.118 176.548 176.519 -0.148 0.000 1.312 54 W CA 0.371 57.516 57.345 -0.333 0.000 1.606 54 W CB 0.323 29.354 29.460 -0.714 0.000 1.118 54 W HN 0.584 nan 8.180 nan 0.000 0.675 55 T N -0.943 113.639 114.554 0.047 0.000 3.060 55 T HA 0.347 4.697 4.350 -0.000 0.000 0.367 55 T C -0.036 174.687 174.700 0.037 0.000 1.229 55 T CA -0.389 61.763 62.100 0.087 0.000 1.104 55 T CB 1.208 70.160 68.868 0.140 0.000 1.083 55 T HN -0.113 nan 8.240 nan 0.000 0.524 56 T N -0.846 113.716 114.554 0.014 0.000 2.942 56 T HA 0.441 4.790 4.350 -0.000 0.000 0.289 56 T C 0.896 175.631 174.700 0.058 0.000 1.044 56 T CA -0.457 61.656 62.100 0.023 0.000 1.023 56 T CB 1.717 70.576 68.868 -0.014 0.000 1.123 56 T HN 0.413 nan 8.240 nan 0.000 0.512 57 D N 0.809 121.278 120.400 0.115 0.000 2.178 57 D HA -0.176 4.463 4.640 -0.000 0.000 0.201 57 D C 2.017 178.384 176.300 0.111 0.000 0.980 57 D CA 1.454 55.569 54.000 0.191 0.000 0.842 57 D CB -0.257 40.759 40.800 0.359 0.000 0.948 57 D HN 0.541 nan 8.370 nan 0.000 0.472 58 S N -1.291 114.448 115.700 0.065 0.000 2.461 58 S HA 0.196 4.666 4.470 -0.000 0.000 0.228 58 S C 2.083 176.690 174.600 0.012 0.000 1.005 58 S CA 0.653 58.870 58.200 0.029 0.000 0.942 58 S CB -0.406 62.794 63.200 0.000 0.000 0.776 58 S HN 0.750 nan 8.310 nan 0.000 0.514 59 G N -0.026 108.778 108.800 0.008 0.000 2.195 59 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.246 59 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.246 59 G C -0.114 174.761 174.900 -0.043 0.000 0.984 59 G CA 0.143 45.243 45.100 0.001 0.000 0.633 59 G HN 0.558 nan 8.290 nan 0.000 0.525 60 Q N 0.645 120.396 119.800 -0.082 0.000 2.274 60 Q HA 0.530 4.870 4.340 -0.000 0.000 0.260 60 Q C -2.584 173.259 176.000 -0.261 0.000 0.974 60 Q CA -1.843 53.867 55.803 -0.154 0.000 0.876 60 Q CB 1.911 30.570 28.738 -0.133 0.000 1.297 60 Q HN 0.212 nan 8.270 nan 0.000 0.446 61 P HA 0.211 nan 4.420 nan 0.000 0.274 61 P C -0.414 176.569 177.300 -0.528 0.000 1.231 61 P CA -0.111 62.550 63.100 -0.730 0.000 0.790 61 P CB 0.566 31.302 31.700 -1.607 0.000 0.951 62 I N 1.491 121.804 120.570 -0.429 0.000 2.287 62 I HA 0.396 4.566 4.170 -0.000 0.000 0.290 62 I C 0.252 176.162 176.117 -0.346 0.000 1.069 62 I CA -0.342 60.774 61.300 -0.307 0.000 1.237 62 I CB 0.390 38.273 38.000 -0.193 0.000 1.418 62 I HN 0.267 nan 8.210 nan 0.000 0.481 63 A N 7.940 130.553 122.820 -0.346 0.000 2.288 63 A HA 0.785 5.105 4.320 -0.000 0.000 0.320 63 A C -0.519 176.959 177.584 -0.175 0.000 1.217 63 A CA -0.444 51.447 52.037 -0.243 0.000 0.840 63 A CB 0.478 19.338 19.000 -0.233 0.000 1.179 63 A HN 0.657 nan 8.150 nan 0.000 0.504 64 I N 2.694 123.160 120.570 -0.174 0.000 2.339 64 I HA 0.367 4.537 4.170 -0.000 0.000 0.290 64 I C 0.330 176.355 176.117 -0.154 0.000 0.994 64 I CA -0.090 61.085 61.300 -0.207 0.000 1.191 64 I CB 1.396 39.193 38.000 -0.338 0.000 1.343 64 I HN 0.578 nan 8.210 nan 0.000 0.458 65 R N 5.048 125.480 120.500 -0.114 0.000 2.310 65 R HA 0.725 5.065 4.340 -0.000 0.000 0.324 65 R C -0.216 176.039 176.300 -0.075 0.000 0.955 65 R CA -0.706 55.346 56.100 -0.079 0.000 0.830 65 R CB 1.771 32.040 30.300 -0.051 0.000 1.154 65 R HN 0.926 nan 8.270 nan 0.000 0.458 66 G N 1.626 110.381 108.800 -0.074 0.000 2.617 66 G HA2 -0.188 3.771 3.960 -0.000 0.000 0.686 66 G HA3 -0.188 3.771 3.960 -0.000 0.000 0.686 66 G C 0.130 174.997 174.900 -0.055 0.000 1.214 66 G CA -0.497 44.578 45.100 -0.041 0.000 0.796 66 G HN 0.676 nan 8.290 nan 0.000 0.654 67 R N 0.362 120.870 120.500 0.012 0.000 2.091 67 R HA -0.114 4.226 4.340 -0.000 0.000 0.238 67 R C 2.306 178.634 176.300 0.046 0.000 1.136 67 R CA 2.302 58.447 56.100 0.077 0.000 0.959 67 R CB -0.229 30.167 30.300 0.160 0.000 0.856 67 R HN 0.745 nan 8.270 nan 0.000 0.437 68 E N 0.308 120.511 120.200 0.007 0.000 2.038 68 E HA -0.209 4.141 4.350 -0.000 0.000 0.195 68 E C 1.676 178.218 176.600 -0.096 0.000 1.000 68 E CA 1.399 57.772 56.400 -0.046 0.000 0.803 68 E CB 0.163 29.851 29.700 -0.021 0.000 0.750 68 E HN 0.077 nan 8.360 nan 0.000 0.448 69 K N 0.349 120.703 120.400 -0.076 0.000 2.097 69 K HA -0.105 4.215 4.320 -0.000 0.000 0.206 69 K C 2.253 178.806 176.600 -0.078 0.000 1.049 69 K CA 0.839 57.080 56.287 -0.077 0.000 0.933 69 K CB -0.409 32.043 32.500 -0.081 0.000 0.717 69 K HN 0.302 nan 8.250 nan 0.000 0.442 70 L N -0.102 121.052 121.223 -0.114 0.000 2.083 70 L HA -0.122 4.218 4.340 -0.000 0.000 0.209 70 L C 2.381 179.213 176.870 -0.064 0.000 1.083 70 L CA 1.380 56.157 54.840 -0.105 0.000 0.752 70 L CB -0.669 41.251 42.059 -0.231 0.000 0.899 70 L HN 0.266 nan 8.230 nan 0.000 0.433 71 G N -0.593 108.025 108.800 -0.303 0.000 2.403 71 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.216 71 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.216 71 G C 1.393 176.153 174.900 -0.233 0.000 1.154 71 G CA 0.347 45.041 45.100 -0.677 0.000 0.784 71 G HN 0.378 nan 8.290 nan 0.000 0.538 72 E N -0.374 119.745 120.200 -0.134 0.000 2.077 72 E HA -0.157 4.193 4.350 -0.000 0.000 0.193 72 E C 2.107 178.736 176.600 0.048 0.000 0.989 72 E CA 1.130 57.508 56.400 -0.036 0.000 0.800 72 E CB -0.226 29.453 29.700 -0.035 0.000 0.746 72 E HN 0.672 nan 8.360 nan 0.000 0.452 73 H N 0.364 119.425 119.070 -0.015 0.000 2.421 73 H HA 0.004 4.560 4.556 -0.000 0.000 0.298 73 H C 1.850 177.296 175.328 0.196 0.000 1.087 73 H CA 1.457 57.547 56.048 0.070 0.000 1.330 73 H CB -0.013 29.752 29.762 0.005 0.000 1.388 73 H HN 0.160 nan 8.280 nan 0.000 0.526 74 A N 0.011 122.904 122.820 0.122 0.000 1.972 74 A HA -0.119 4.200 4.320 -0.000 0.000 0.219 74 A C 2.576 180.194 177.584 0.056 0.000 1.169 74 A CA 1.592 53.688 52.037 0.098 0.000 0.635 74 A CB -0.836 18.242 19.000 0.130 0.000 0.810 74 A HN 0.342 nan 8.150 nan 0.000 0.446 75 V N -2.092 117.855 119.914 0.055 0.000 2.358 75 V HA -0.259 3.861 4.120 -0.000 0.000 0.246 75 V C 2.167 178.294 176.094 0.056 0.000 1.047 75 V CA 1.806 64.135 62.300 0.048 0.000 1.035 75 V CB -1.073 30.776 31.823 0.044 0.000 0.658 75 V HN 0.879 nan 8.190 nan 0.000 0.452 76 W N 1.206 122.436 121.300 -0.116 0.000 2.335 76 W HA -0.227 4.433 4.660 -0.000 0.000 0.311 76 W C 2.687 179.145 176.519 -0.103 0.000 1.213 76 W CA 2.073 59.337 57.345 -0.135 0.000 1.274 76 W CB -0.319 29.022 29.460 -0.198 0.000 1.148 76 W HN 0.114 nan 8.180 nan 0.000 0.498 77 S N 0.606 116.273 115.700 -0.055 0.000 2.382 77 S HA -0.209 4.261 4.470 -0.000 0.000 0.228 77 S C 1.672 176.227 174.600 -0.075 0.000 1.027 77 S CA 1.474 59.603 58.200 -0.119 0.000 0.991 77 S CB -0.746 62.466 63.200 0.020 0.000 0.823 77 S HN 0.291 nan 8.310 nan 0.000 0.469 78 L N 1.626 122.818 121.223 -0.050 0.000 2.156 78 L HA -0.021 4.319 4.340 -0.000 0.000 0.208 78 L C 2.119 178.946 176.870 -0.071 0.000 1.095 78 L CA 1.559 56.388 54.840 -0.018 0.000 0.770 78 L CB -0.519 41.545 42.059 0.008 0.000 0.914 78 L HN 0.260 nan 8.230 nan 0.000 0.439 79 Q N -1.955 117.753 119.800 -0.153 0.000 2.083 79 Q HA -0.169 4.171 4.340 -0.000 0.000 0.198 79 Q C 2.322 178.159 176.000 -0.272 0.000 0.969 79 Q CA 1.895 57.588 55.803 -0.183 0.000 0.838 79 Q CB -0.303 28.326 28.738 -0.182 0.000 0.900 79 Q HN 0.531 nan 8.270 nan 0.000 0.436 80 C N -0.568 118.433 119.300 -0.498 0.000 2.485 80 C HA 0.065 4.525 4.460 -0.000 0.000 0.277 80 C C 0.495 175.007 174.990 -0.796 0.000 1.376 80 C CA 0.038 58.637 59.018 -0.699 0.000 1.759 80 C CB -0.329 26.708 27.740 -1.173 0.000 1.970 80 C HN 0.297 nan 8.230 nan 0.000 0.509 81 F N 0.783 120.622 119.950 -0.184 0.000 2.622 81 F HA 0.295 4.822 4.527 -0.000 0.000 0.338 81 F C -1.632 174.167 175.800 -0.002 0.000 1.334 81 F CA -1.597 56.370 58.000 -0.055 0.000 1.179 81 F CB 0.399 39.311 39.000 -0.146 0.000 1.471 81 F HN 0.006 nan 8.300 nan 0.000 0.576 82 P HA -0.129 nan 4.420 nan 0.000 0.221 82 P C 0.516 177.870 177.300 0.089 0.000 1.150 82 P CA 1.460 64.601 63.100 0.068 0.000 0.800 82 P CB 0.232 31.944 31.700 0.019 0.000 0.787 83 D N -3.563 116.909 120.400 0.120 0.000 2.535 83 D HA -0.041 4.599 4.640 -0.000 0.000 0.229 83 D C 0.078 176.410 176.300 0.054 0.000 1.238 83 D CA -0.921 53.120 54.000 0.068 0.000 0.824 83 D CB -1.101 39.716 40.800 0.028 0.000 1.045 83 D HN 0.148 nan 8.370 nan 0.000 0.500 84 W N 2.383 123.630 121.300 -0.089 0.000 2.343 84 W HA 0.250 4.910 4.660 -0.000 0.000 0.337 84 W C -0.676 175.662 176.519 -0.302 0.000 1.320 84 W CA 0.296 57.506 57.345 -0.225 0.000 1.290 84 W CB 0.869 30.125 29.460 -0.340 0.000 1.206 84 W HN -0.095 nan 8.180 nan 0.000 0.565 85 V N 4.492 123.810 119.914 -0.993 0.000 2.841 85 V HA 0.542 4.662 4.120 -0.000 0.000 0.310 85 V C -1.319 174.255 176.094 -0.867 0.000 1.090 85 V CA -1.525 60.350 62.300 -0.709 0.000 0.930 85 V CB 1.130 32.735 31.823 -0.364 0.000 1.014 85 V HN 0.541 nan 8.190 nan 0.000 0.425 86 W N 2.371 123.497 121.300 -0.291 0.000 2.365 86 W HA 0.762 5.421 4.660 -0.000 0.000 0.316 86 W C 0.611 177.032 176.519 -0.163 0.000 1.164 86 W CA 0.148 57.381 57.345 -0.186 0.000 1.204 86 W CB 2.000 31.410 29.460 -0.084 0.000 1.213 86 W HN 0.975 nan 8.180 nan 0.000 0.539 87 T N -1.838 112.804 114.554 0.146 0.000 2.838 87 T HA 0.330 4.680 4.350 -0.000 0.000 0.292 87 T C -0.218 174.546 174.700 0.107 0.000 1.113 87 T CA -0.701 61.444 62.100 0.075 0.000 1.008 87 T CB 1.514 70.388 68.868 0.010 0.000 1.259 87 T HN 0.445 nan 8.240 nan 0.000 0.520 88 D N -0.328 120.117 120.400 0.076 0.000 2.751 88 D HA -0.145 4.495 4.640 -0.000 0.000 0.233 88 D C -0.486 175.871 176.300 0.094 0.000 1.149 88 D CA 0.416 54.461 54.000 0.075 0.000 0.682 88 D CB -1.572 39.269 40.800 0.068 0.000 1.068 88 D HN 0.690 nan 8.370 nan 0.000 0.429 89 I N 1.045 121.664 120.570 0.082 0.000 2.517 89 I HA 0.019 4.189 4.170 -0.000 0.000 0.285 89 I C 0.896 177.036 176.117 0.038 0.000 1.106 89 I CA 0.473 61.814 61.300 0.068 0.000 1.402 89 I CB 0.585 38.592 38.000 0.012 0.000 1.399 89 I HN -0.005 nan 8.210 nan 0.000 0.535 90 Q N 7.299 127.117 119.800 0.031 0.000 2.333 90 Q HA 0.585 4.925 4.340 -0.000 0.000 0.268 90 Q C -0.968 174.902 176.000 -0.217 0.000 1.007 90 Q CA -0.578 55.151 55.803 -0.124 0.000 0.810 90 Q CB 2.672 31.318 28.738 -0.155 0.000 1.264 90 Q HN 0.569 nan 8.270 nan 0.000 0.452 91 I N 2.789 123.204 120.570 -0.258 0.000 2.336 91 I HA 0.346 4.516 4.170 -0.000 0.000 0.292 91 I C -0.829 175.155 176.117 -0.223 0.000 0.991 91 I CA -0.602 60.631 61.300 -0.111 0.000 1.227 91 I CB 0.662 38.652 38.000 -0.017 0.000 1.366 91 I HN 0.452 nan 8.210 nan 0.000 0.466 92 F N 4.462 124.570 119.950 0.263 0.000 2.388 92 F HA 0.365 4.892 4.527 -0.000 0.000 0.358 92 F C 0.666 176.597 175.800 0.218 0.000 1.122 92 F CA -0.720 57.408 58.000 0.214 0.000 1.056 92 F CB 0.888 40.007 39.000 0.199 0.000 1.155 92 F HN 0.429 nan 8.300 nan 0.000 0.461 93 E N 1.229 121.563 120.200 0.223 0.000 2.390 93 E HA 0.375 4.724 4.350 -0.000 0.000 0.261 93 E C 0.180 176.727 176.600 -0.088 0.000 1.076 93 E CA -0.323 56.004 56.400 -0.122 0.000 0.905 93 E CB 1.060 30.722 29.700 -0.063 0.000 0.984 93 E HN 0.657 nan 8.360 nan 0.000 0.427 94 T N -2.180 112.229 114.554 -0.241 0.000 2.773 94 T HA 0.041 4.391 4.350 -0.000 0.000 0.278 94 T C 0.967 175.601 174.700 -0.110 0.000 1.011 94 T CA -0.811 61.221 62.100 -0.114 0.000 1.014 94 T CB 1.380 70.195 68.868 -0.088 0.000 1.293 94 T HN 0.500 nan 8.240 nan 0.000 0.554 95 Q N 0.341 120.097 119.800 -0.074 0.000 2.291 95 Q HA -0.073 4.267 4.340 -0.000 0.000 0.206 95 Q C -0.021 175.964 176.000 -0.025 0.000 0.976 95 Q CA 1.198 56.972 55.803 -0.048 0.000 0.875 95 Q CB -0.567 28.146 28.738 -0.042 0.000 0.927 95 Q HN 0.704 nan 8.270 nan 0.000 0.450 96 D N 1.831 122.227 120.400 -0.008 0.000 2.313 96 D HA 0.190 4.830 4.640 -0.000 0.000 0.239 96 D C -1.968 174.336 176.300 0.006 0.000 1.142 96 D CA -2.545 51.492 54.000 0.061 0.000 0.847 96 D CB 1.795 42.716 40.800 0.201 0.000 1.082 96 D HN -0.121 nan 8.370 nan 0.000 0.480 97 P HA -0.005 nan 4.420 nan 0.000 0.226 97 P C 0.270 177.611 177.300 0.068 0.000 1.153 97 P CA 0.607 63.700 63.100 -0.011 0.000 0.777 97 P CB 0.347 32.063 31.700 0.025 0.000 0.794 98 N N -2.043 116.748 118.700 0.152 0.000 2.273 98 N HA 0.038 4.778 4.740 -0.000 0.000 0.231 98 N C -0.795 174.960 175.510 0.409 0.000 1.134 98 N CA 0.098 53.319 53.050 0.284 0.000 0.856 98 N CB 0.146 38.764 38.487 0.219 0.000 1.068 98 N HN 0.164 nan 8.380 nan 0.000 0.510 99 W N 0.724 122.088 121.300 0.106 0.000 2.968 99 W HA 0.408 5.068 4.660 -0.000 0.000 0.337 99 W C -1.813 174.652 176.519 -0.090 0.000 1.060 99 W CA -1.086 56.315 57.345 0.093 0.000 1.240 99 W CB 0.299 29.782 29.460 0.038 0.000 1.370 99 W HN -0.245 nan 8.180 nan 0.000 0.459 100 F N 3.467 123.719 119.950 0.503 0.000 2.577 100 F HA 0.551 5.078 4.527 -0.000 0.000 0.318 100 F C -0.625 175.303 175.800 0.213 0.000 1.065 100 F CA -0.726 57.481 58.000 0.345 0.000 0.929 100 F CB 1.463 40.610 39.000 0.244 0.000 1.237 100 F HN 0.069 nan 8.300 nan 0.000 0.468 101 W N 1.273 122.889 121.300 0.526 0.000 2.689 101 W HA 0.794 5.454 4.660 -0.000 0.000 0.340 101 W C -1.353 175.497 176.519 0.550 0.000 1.060 101 W CA -0.840 56.784 57.345 0.465 0.000 1.218 101 W CB 1.808 31.401 29.460 0.221 0.000 1.410 101 W HN 0.121 nan 8.180 nan 0.000 0.528 102 V N 1.719 122.066 119.914 0.721 0.000 2.638 102 V HA 0.309 4.429 4.120 -0.000 0.000 0.306 102 V C -0.694 175.743 176.094 0.572 0.000 1.052 102 V CA -1.228 61.409 62.300 0.561 0.000 0.885 102 V CB 1.688 33.744 31.823 0.387 0.000 0.999 102 V HN 0.538 nan 8.190 nan 0.000 0.424 103 E N 3.589 124.117 120.200 0.546 0.000 2.151 103 E HA 0.693 5.043 4.350 -0.000 0.000 0.275 103 E C -0.823 176.020 176.600 0.404 0.000 0.936 103 E CA -0.355 56.342 56.400 0.495 0.000 0.777 103 E CB 1.631 31.657 29.700 0.544 0.000 1.108 103 E HN 0.988 nan 8.360 nan 0.000 0.401 104 C N 2.381 121.960 119.300 0.465 0.000 3.320 104 C HA 0.693 5.153 4.460 -0.000 0.000 0.335 104 C C -1.031 174.276 174.990 0.529 0.000 1.430 104 C CA -1.106 58.150 59.018 0.397 0.000 1.271 104 C CB 1.402 29.319 27.740 0.296 0.000 1.609 104 C HN 0.703 nan 8.230 nan 0.000 0.457 105 R N 0.665 121.411 120.500 0.409 0.000 2.782 105 R HA 0.887 5.227 4.340 -0.000 0.000 0.258 105 R C 0.057 176.671 176.300 0.524 0.000 1.055 105 R CA 0.066 56.438 56.100 0.455 0.000 1.065 105 R CB 1.460 31.865 30.300 0.175 0.000 1.172 105 R HN 1.441 nan 8.270 nan 0.000 0.510 106 G N -0.211 108.869 108.800 0.467 0.000 2.720 106 G HA2 0.511 4.471 3.960 -0.000 0.000 0.295 106 G HA3 0.511 4.471 3.960 -0.000 0.000 0.295 106 G C -1.504 173.073 174.900 -0.538 0.000 1.437 106 G CA -0.608 44.432 45.100 -0.099 0.000 0.886 106 G HN 0.577 nan 8.290 nan 0.000 0.509 107 E N -0.469 118.920 120.200 -1.350 0.000 2.423 107 E HA 0.792 5.142 4.350 -0.000 0.000 0.280 107 E C -0.291 175.649 176.600 -1.100 0.000 1.030 107 E CA -0.836 54.912 56.400 -1.086 0.000 0.812 107 E CB 2.021 31.476 29.700 -0.409 0.000 1.313 107 E HN 1.792 nan 8.360 nan 0.000 0.456 108 G N -0.231 108.384 108.800 -0.309 0.000 2.313 108 G HA2 0.496 4.456 3.960 -0.000 0.000 0.296 108 G HA3 0.496 4.456 3.960 -0.000 0.000 0.296 108 G C -1.298 173.767 174.900 0.274 0.000 1.356 108 G CA -0.472 44.652 45.100 0.040 0.000 0.833 108 G HN 0.808 nan 8.290 nan 0.000 0.552 109 A N -0.518 122.426 122.820 0.207 0.000 2.462 109 A HA 0.596 4.916 4.320 -0.000 0.000 0.243 109 A C 0.098 177.793 177.584 0.186 0.000 1.076 109 A CA 0.163 52.292 52.037 0.154 0.000 0.773 109 A CB 0.310 19.351 19.000 0.068 0.000 1.010 109 A HN 1.503 nan 8.150 nan 0.000 0.493 110 I N 2.770 123.365 120.570 0.043 0.000 2.389 110 I HA 0.511 4.680 4.170 -0.000 0.000 0.288 110 I C -1.120 174.834 176.117 -0.271 0.000 0.999 110 I CA -0.611 60.537 61.300 -0.254 0.000 1.129 110 I CB 1.564 39.361 38.000 -0.338 0.000 1.288 110 I HN 0.282 nan 8.210 nan 0.000 0.444 111 V N 8.339 128.058 119.914 -0.324 0.000 2.383 111 V HA 0.369 4.489 4.120 -0.000 0.000 0.264 111 V C -0.369 175.746 176.094 0.034 0.000 1.001 111 V CA -0.382 61.845 62.300 -0.122 0.000 0.828 111 V CB 0.205 31.962 31.823 -0.109 0.000 1.069 111 V HN 0.518 nan 8.190 nan 0.000 0.451 112 F N 2.982 122.843 119.950 -0.149 0.000 2.422 112 F HA 0.509 5.036 4.527 -0.000 0.000 0.333 112 F C -1.768 174.065 175.800 0.055 0.000 1.095 112 F CA -2.725 55.252 58.000 -0.038 0.000 1.038 112 F CB 2.215 41.282 39.000 0.112 0.000 1.156 112 F HN 0.258 nan 8.300 nan 0.000 0.483 113 P HA 0.042 nan 4.420 nan 0.000 0.261 113 P C 0.461 177.789 177.300 0.046 0.000 1.183 113 P CA 0.969 64.112 63.100 0.072 0.000 0.761 113 P CB 0.349 32.063 31.700 0.023 0.000 0.785 114 G N 1.083 109.857 108.800 -0.043 0.000 2.162 114 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.260 114 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.260 114 G C -0.325 174.325 174.900 -0.416 0.000 0.976 114 G CA -0.235 44.733 45.100 -0.221 0.000 0.655 114 G HN 0.490 nan 8.290 nan 0.000 0.533 115 Y N -0.232 120.108 120.300 0.066 0.000 2.536 115 Y HA 0.580 5.130 4.550 -0.000 0.000 0.347 115 Y C -2.100 173.813 175.900 0.021 0.000 1.000 115 Y CA -2.391 55.739 58.100 0.049 0.000 1.051 115 Y CB 1.651 40.150 38.460 0.065 0.000 1.259 115 Y HN -0.028 nan 8.280 nan 0.000 0.468 116 P HA 0.146 nan 4.420 nan 0.000 0.271 116 P C -0.652 176.689 177.300 0.069 0.000 1.216 116 P CA -0.585 62.570 63.100 0.091 0.000 0.776 116 P CB 0.605 32.349 31.700 0.073 0.000 0.881 117 R N 1.515 122.038 120.500 0.038 0.000 2.585 117 R HA 0.389 4.729 4.340 -0.000 0.000 0.275 117 R C 0.134 176.441 176.300 0.011 0.000 1.018 117 R CA 0.530 56.636 56.100 0.010 0.000 1.072 117 R CB -0.245 30.059 30.300 0.007 0.000 0.953 117 R HN 0.739 nan 8.270 nan 0.000 0.419 118 G N 1.636 110.435 108.800 -0.003 0.000 2.766 118 G HA2 0.276 4.236 3.960 -0.000 0.000 0.288 118 G HA3 0.276 4.236 3.960 -0.000 0.000 0.288 118 G C -1.799 173.135 174.900 0.056 0.000 1.408 118 G CA -0.551 44.562 45.100 0.021 0.000 0.852 118 G HN 0.503 nan 8.290 nan 0.000 0.487 119 Q N -0.440 119.414 119.800 0.089 0.000 2.341 119 Q HA 0.538 4.877 4.340 -0.000 0.000 0.268 119 Q C -1.909 174.227 176.000 0.227 0.000 1.013 119 Q CA -0.788 55.093 55.803 0.131 0.000 0.798 119 Q CB 1.243 30.029 28.738 0.081 0.000 1.253 119 Q HN 0.518 nan 8.270 nan 0.000 0.457 120 Y N 4.436 124.828 120.300 0.154 0.000 2.330 120 Y HA 0.646 5.196 4.550 -0.000 0.000 0.336 120 Y C -1.085 174.971 175.900 0.260 0.000 1.036 120 Y CA -0.958 57.277 58.100 0.225 0.000 1.125 120 Y CB 0.810 39.475 38.460 0.342 0.000 1.194 120 Y HN 0.718 nan 8.280 nan 0.000 0.469 121 R N 4.331 124.818 120.500 -0.021 0.000 2.698 121 R HA 0.696 5.036 4.340 -0.000 0.000 0.275 121 R C -1.939 174.247 176.300 -0.190 0.000 1.001 121 R CA -0.986 55.015 56.100 -0.165 0.000 0.896 121 R CB 1.855 32.120 30.300 -0.059 0.000 1.218 121 R HN 0.771 nan 8.270 nan 0.000 0.462 122 N N -0.665 117.963 118.700 -0.119 0.000 2.934 122 N HA 0.193 4.933 4.740 -0.000 0.000 0.253 122 N C -1.888 173.581 175.510 -0.068 0.000 1.466 122 N CA -0.887 52.034 53.050 -0.214 0.000 0.858 122 N CB 2.252 40.360 38.487 -0.631 0.000 1.459 122 N HN 0.743 nan 8.380 nan 0.000 0.532 123 H N 0.830 119.727 119.070 -0.289 0.000 2.476 123 H HA 0.436 4.992 4.556 -0.000 0.000 0.328 123 H C -1.309 173.887 175.328 -0.221 0.000 1.073 123 H CA -0.532 55.472 56.048 -0.073 0.000 1.229 123 H CB 0.566 30.313 29.762 -0.024 0.000 1.432 123 H HN 0.261 nan 8.280 nan 0.000 0.477 124 F N 4.589 124.802 119.950 0.439 0.000 2.532 124 F HA 0.382 4.909 4.527 -0.000 0.000 0.321 124 F C -0.749 175.182 175.800 0.219 0.000 1.089 124 F CA -0.866 57.295 58.000 0.268 0.000 0.926 124 F CB 1.666 40.863 39.000 0.329 0.000 1.168 124 F HN 0.310 nan 8.300 nan 0.000 0.459 125 L N 3.636 125.051 121.223 0.321 0.000 2.333 125 L HA 0.501 4.841 4.340 -0.000 0.000 0.280 125 L C -0.692 176.373 176.870 0.325 0.000 1.004 125 L CA -0.654 54.407 54.840 0.368 0.000 0.820 125 L CB 1.478 43.712 42.059 0.291 0.000 1.247 125 L HN 0.571 nan 8.230 nan 0.000 0.416 126 H N 1.404 120.688 119.070 0.357 0.000 2.469 126 H HA 0.338 4.894 4.556 -0.000 0.000 0.342 126 H C -0.767 174.518 175.328 -0.072 0.000 1.115 126 H CA -0.433 55.654 56.048 0.064 0.000 1.204 126 H CB 2.577 32.249 29.762 -0.150 0.000 1.492 126 H HN 0.475 nan 8.280 nan 0.000 0.499 127 S N 3.331 118.811 115.700 -0.368 0.000 2.451 127 S HA 0.515 4.985 4.470 -0.000 0.000 0.301 127 S C -1.136 173.020 174.600 -0.740 0.000 1.116 127 S CA -0.605 57.103 58.200 -0.820 0.000 1.093 127 S CB 0.000 62.605 63.200 -0.992 0.000 1.017 127 S HN 0.393 nan 8.310 nan 0.000 0.482 128 F N 3.889 123.625 119.950 -0.357 0.000 2.499 128 F HA 0.536 5.062 4.527 -0.000 0.000 0.333 128 F C 0.619 176.240 175.800 -0.299 0.000 1.138 128 F CA -0.767 57.021 58.000 -0.353 0.000 0.945 128 F CB 1.735 40.602 39.000 -0.221 0.000 1.181 128 F HN 0.348 nan 8.300 nan 0.000 0.435 129 R N 3.250 123.500 120.500 -0.416 0.000 2.494 129 R HA 0.603 4.943 4.340 -0.000 0.000 0.305 129 R C -1.426 174.675 176.300 -0.331 0.000 0.959 129 R CA -0.794 55.055 56.100 -0.418 0.000 0.864 129 R CB 1.972 31.803 30.300 -0.781 0.000 1.159 129 R HN 0.469 nan 8.270 nan 0.000 0.446 130 F N 0.652 120.543 119.950 -0.098 0.000 2.483 130 F HA 0.385 4.912 4.527 -0.000 0.000 0.329 130 F C 0.392 176.171 175.800 -0.035 0.000 1.064 130 F CA -0.539 57.437 58.000 -0.041 0.000 0.986 130 F CB 1.883 40.905 39.000 0.037 0.000 1.218 130 F HN 0.382 nan 8.300 nan 0.000 0.484 131 E N 1.375 121.658 120.200 0.138 0.000 2.287 131 E HA 0.216 4.566 4.350 -0.000 0.000 0.274 131 E C -0.979 175.681 176.600 0.100 0.000 0.896 131 E CA -0.550 55.902 56.400 0.087 0.000 0.788 131 E CB 0.743 30.460 29.700 0.029 0.000 1.244 131 E HN 0.680 nan 8.360 nan 0.000 0.408 132 N N 3.121 121.869 118.700 0.080 0.000 2.735 132 N HA -0.230 4.510 4.740 -0.000 0.000 0.248 132 N C 0.540 176.089 175.510 0.064 0.000 1.083 132 N CA 1.562 54.639 53.050 0.045 0.000 0.703 132 N CB -1.150 37.356 38.487 0.032 0.000 1.005 132 N HN 1.020 nan 8.380 nan 0.000 0.550 133 G N -1.577 107.306 108.800 0.140 0.000 2.162 133 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.260 133 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.260 133 G C 0.016 175.163 174.900 0.412 0.000 0.976 133 G CA 0.778 46.025 45.100 0.246 0.000 0.655 133 G HN 0.439 nan 8.290 nan 0.000 0.533 134 L N -0.418 120.980 121.223 0.291 0.000 2.309 134 L HA 0.671 5.010 4.340 -0.000 0.000 0.261 134 L C 0.601 177.395 176.870 -0.128 0.000 1.021 134 L CA -1.538 53.377 54.840 0.125 0.000 0.823 134 L CB 1.800 43.899 42.059 0.066 0.000 1.366 134 L HN -0.009 nan 8.230 nan 0.000 0.423 135 I N 1.505 121.798 120.570 -0.462 0.000 2.396 135 I HA 0.039 4.209 4.170 -0.000 0.000 0.289 135 I C 0.760 176.657 176.117 -0.365 0.000 1.056 135 I CA 0.139 60.939 61.300 -0.833 0.000 1.365 135 I CB 0.982 38.236 38.000 -1.243 0.000 1.407 135 I HN 0.564 nan 8.210 nan 0.000 0.509 136 K N 5.141 125.357 120.400 -0.307 0.000 2.242 136 K HA 0.182 4.502 4.320 -0.000 0.000 0.200 136 K C 0.241 176.782 176.600 -0.098 0.000 1.050 136 K CA 0.880 57.096 56.287 -0.117 0.000 0.981 136 K CB 0.432 32.859 32.500 -0.123 0.000 0.795 136 K HN 0.611 nan 8.250 nan 0.000 0.477 137 E N 0.682 120.746 120.200 -0.227 0.000 2.307 137 E HA 0.086 4.436 4.350 -0.000 0.000 0.280 137 E C -1.843 174.529 176.600 -0.380 0.000 0.900 137 E CA -0.564 55.693 56.400 -0.238 0.000 0.790 137 E CB 0.994 30.499 29.700 -0.324 0.000 1.261 137 E HN 0.104 nan 8.360 nan 0.000 0.405 138 Q N 4.616 124.242 119.800 -0.290 0.000 2.337 138 Q HA 0.475 4.814 4.340 -0.000 0.000 0.266 138 Q C -1.429 174.243 176.000 -0.547 0.000 1.023 138 Q CA -0.507 54.958 55.803 -0.565 0.000 0.829 138 Q CB 1.500 29.966 28.738 -0.454 0.000 1.306 138 Q HN 0.634 nan 8.270 nan 0.000 0.449 139 R N 2.269 122.349 120.500 -0.701 0.000 2.574 139 R HA 0.353 4.692 4.340 -0.000 0.000 0.288 139 R C -0.935 175.058 176.300 -0.512 0.000 1.004 139 R CA -0.619 55.014 56.100 -0.778 0.000 0.895 139 R CB 2.213 31.696 30.300 -1.362 0.000 1.191 139 R HN 0.609 nan 8.270 nan 0.000 0.444 140 E N 3.538 123.523 120.200 -0.358 0.000 2.175 140 E HA 0.334 4.684 4.350 -0.000 0.000 0.278 140 E C -1.279 175.114 176.600 -0.344 0.000 0.969 140 E CA -0.523 55.693 56.400 -0.306 0.000 0.796 140 E CB 0.845 30.526 29.700 -0.031 0.000 1.104 140 E HN 0.323 nan 8.360 nan 0.000 0.395 141 F N 4.739 124.718 119.950 0.047 0.000 2.493 141 F HA 0.397 4.923 4.527 -0.000 0.000 0.329 141 F C 0.005 175.839 175.800 0.057 0.000 1.126 141 F CA -0.820 57.245 58.000 0.108 0.000 0.937 141 F CB 1.415 40.485 39.000 0.117 0.000 1.146 141 F HN 0.454 nan 8.300 nan 0.000 0.442 142 M N 0.783 120.478 119.600 0.157 0.000 3.079 142 M HA 0.529 5.009 4.480 -0.000 0.000 0.277 142 M C -1.484 174.795 176.300 -0.035 0.000 1.317 142 M CA -0.969 54.300 55.300 -0.053 0.000 0.793 142 M CB 0.807 33.253 32.600 -0.257 0.000 1.690 142 M HN 0.209 nan 8.290 nan 0.000 0.451 143 N N 0.786 119.428 118.700 -0.096 0.000 2.462 143 N HA 0.460 5.200 4.740 -0.000 0.000 0.242 143 N C -2.267 173.172 175.510 -0.119 0.000 1.010 143 N CA -2.004 51.003 53.050 -0.072 0.000 0.939 143 N CB 0.933 39.385 38.487 -0.058 0.000 1.127 143 N HN 0.403 nan 8.380 nan 0.000 0.509 144 P HA -0.029 nan 4.420 nan 0.000 0.222 144 P C 1.081 177.885 177.300 -0.827 0.000 1.147 144 P CA 0.709 63.559 63.100 -0.417 0.000 0.790 144 P CB 0.227 31.683 31.700 -0.406 0.000 0.780 145 C N -0.267 118.689 119.300 -0.574 0.000 2.411 145 C HA -0.107 4.353 4.460 -0.000 0.000 0.279 145 C C 2.484 177.386 174.990 -0.148 0.000 1.288 145 C CA 0.876 59.666 59.018 -0.380 0.000 1.764 145 C CB -1.467 26.243 27.740 -0.050 0.000 1.974 145 C HN 0.298 nan 8.230 nan 0.000 0.498 146 E N 0.192 120.354 120.200 -0.064 0.000 2.208 146 E HA -0.181 4.169 4.350 -0.000 0.000 0.193 146 E C 2.056 178.751 176.600 0.158 0.000 0.988 146 E CA 0.725 57.181 56.400 0.094 0.000 0.828 146 E CB -0.502 29.284 29.700 0.144 0.000 0.763 146 E HN 0.748 nan 8.360 nan 0.000 0.478 147 Q N -0.395 119.397 119.800 -0.013 0.000 2.137 147 Q HA -0.104 4.236 4.340 -0.000 0.000 0.198 147 Q C 1.770 177.672 176.000 -0.163 0.000 0.960 147 Q CA 0.657 56.272 55.803 -0.312 0.000 0.847 147 Q CB -0.002 28.426 28.738 -0.517 0.000 0.915 147 Q HN 0.091 nan 8.270 nan 0.000 0.448 148 F N 1.015 120.906 119.950 -0.099 0.000 2.065 148 F HA -0.222 4.305 4.527 -0.000 0.000 0.298 148 F C 2.391 178.148 175.800 -0.071 0.000 1.112 148 F CA 1.429 59.373 58.000 -0.093 0.000 1.212 148 F CB -0.919 38.064 39.000 -0.028 0.000 0.975 148 F HN 0.091 nan 8.300 nan 0.000 0.476 149 R N 0.286 120.894 120.500 0.179 0.000 2.091 149 R HA -0.169 4.171 4.340 -0.000 0.000 0.238 149 R C 2.440 178.786 176.300 0.076 0.000 1.136 149 R CA 1.794 57.966 56.100 0.121 0.000 0.959 149 R CB -0.705 29.665 30.300 0.116 0.000 0.856 149 R HN 0.433 nan 8.270 nan 0.000 0.437 150 S N 0.470 116.204 115.700 0.058 0.000 2.419 150 S HA -0.082 4.388 4.470 -0.000 0.000 0.233 150 S C 1.730 176.302 174.600 -0.047 0.000 1.016 150 S CA 0.938 59.159 58.200 0.036 0.000 0.974 150 S CB -0.137 63.105 63.200 0.069 0.000 0.786 150 S HN 0.269 nan 8.310 nan 0.000 0.492 151 L N 0.717 121.878 121.223 -0.102 0.000 2.607 151 L HA 0.400 4.740 4.340 -0.000 0.000 0.228 151 L C 1.681 178.563 176.870 0.021 0.000 1.123 151 L CA 0.264 55.022 54.840 -0.137 0.000 0.890 151 L CB -0.189 41.593 42.059 -0.462 0.000 1.103 151 L HN 0.552 nan 8.230 nan 0.000 0.468 152 G N 1.027 109.853 108.800 0.044 0.000 2.136 152 G HA2 -0.272 3.687 3.960 -0.000 0.000 0.242 152 G HA3 -0.272 3.687 3.960 -0.000 0.000 0.242 152 G C 0.177 175.123 174.900 0.077 0.000 0.989 152 G CA -0.209 44.935 45.100 0.073 0.000 0.682 152 G HN 0.289 nan 8.290 nan 0.000 0.522 153 I N 0.687 121.293 120.570 0.060 0.000 2.371 153 I HA 0.351 4.521 4.170 -0.000 0.000 0.290 153 I C 0.604 176.726 176.117 0.008 0.000 1.028 153 I CA -0.754 60.558 61.300 0.020 0.000 1.345 153 I CB 1.213 39.175 38.000 -0.064 0.000 1.407 153 I HN 0.022 nan 8.210 nan 0.000 0.501 154 E N 5.101 125.291 120.200 -0.016 0.000 2.316 154 E HA 0.215 4.565 4.350 -0.000 0.000 0.275 154 E C -1.012 175.577 176.600 -0.017 0.000 1.029 154 E CA -0.137 56.264 56.400 0.003 0.000 0.871 154 E CB 1.011 30.712 29.700 0.003 0.000 1.022 154 E HN 0.275 nan 8.360 nan 0.000 0.418 155 V N 7.719 127.668 119.914 0.058 0.000 2.383 155 V HA 0.325 4.445 4.120 -0.000 0.000 0.275 155 V C -1.811 174.327 176.094 0.073 0.000 1.036 155 V CA -1.638 60.731 62.300 0.115 0.000 0.889 155 V CB 1.050 32.998 31.823 0.208 0.000 0.985 155 V HN 0.756 nan 8.190 nan 0.000 0.459 156 P HA 0.201 nan 4.420 nan 0.000 0.269 156 P C -0.611 176.723 177.300 0.058 0.000 1.215 156 P CA -0.268 62.859 63.100 0.046 0.000 0.780 156 P CB 0.948 32.672 31.700 0.040 0.000 0.898 157 E N 0.467 120.693 120.200 0.043 0.000 2.113 157 E HA 0.316 4.666 4.350 -0.000 0.000 0.273 157 E C -0.615 176.006 176.600 0.035 0.000 0.924 157 E CA -0.977 55.447 56.400 0.041 0.000 0.764 157 E CB 1.504 31.224 29.700 0.034 0.000 1.104 157 E HN 0.139 nan 8.360 nan 0.000 0.406 158 V N 4.248 124.184 119.914 0.037 0.000 2.508 158 V HA 0.113 4.233 4.120 -0.000 0.000 0.281 158 V C 0.360 176.469 176.094 0.025 0.000 1.041 158 V CA -0.149 62.169 62.300 0.031 0.000 1.016 158 V CB 0.423 32.265 31.823 0.032 0.000 0.984 158 V HN 0.575 nan 8.190 nan 0.000 0.478 159 R N 5.223 125.736 120.500 0.021 0.000 2.221 159 R HA 0.495 4.834 4.340 -0.000 0.000 0.327 159 R C -0.296 176.014 176.300 0.015 0.000 1.033 159 R CA -0.440 55.670 56.100 0.017 0.000 0.887 159 R CB 0.973 31.283 30.300 0.015 0.000 1.057 159 R HN 0.574 nan 8.270 nan 0.000 0.455 160 R N 2.428 122.937 120.500 0.014 0.000 2.423 160 R HA 0.081 4.421 4.340 -0.000 0.000 0.293 160 R C -0.326 175.980 176.300 0.010 0.000 1.196 160 R CA -0.461 55.646 56.100 0.012 0.000 1.262 160 R CB 0.779 31.086 30.300 0.011 0.000 1.116 160 R HN 0.577 nan 8.270 nan 0.000 0.566 161 D N 1.286 121.691 120.400 0.009 0.000 2.178 161 D HA -0.074 4.565 4.640 -0.000 0.000 0.202 161 D C 1.550 177.855 176.300 0.007 0.000 0.974 161 D CA 1.226 55.231 54.000 0.008 0.000 0.841 161 D CB 0.321 41.126 40.800 0.008 0.000 0.953 161 D HN 0.692 nan 8.370 nan 0.000 0.478 162 G N -0.377 108.426 108.800 0.006 0.000 3.651 162 G HA2 0.165 4.125 3.960 -0.000 0.000 0.279 162 G HA3 0.165 4.125 3.960 -0.000 0.000 0.279 162 G C 0.032 174.935 174.900 0.004 0.000 1.024 162 G CA -0.369 44.734 45.100 0.005 0.000 0.813 162 G HN 0.110 nan 8.290 nan 0.000 0.518 163 L N 2.583 123.809 121.223 0.005 0.000 2.534 163 L HA 0.396 4.736 4.340 -0.000 0.000 0.271 163 L C -1.850 175.023 176.870 0.004 0.000 1.178 163 L CA -1.685 53.158 54.840 0.005 0.000 0.907 163 L CB 0.114 42.177 42.059 0.006 0.000 1.164 163 L HN -0.093 nan 8.230 nan 0.000 0.482 164 P HA 0.304 nan 4.420 nan 0.000 0.272 164 P C -0.883 176.419 177.300 0.003 0.000 1.223 164 P CA -0.450 62.652 63.100 0.003 0.000 0.784 164 P CB 0.696 32.397 31.700 0.001 0.000 0.923 165 S N 0.000 115.702 115.700 0.004 0.000 2.498 165 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 165 S CA 0.000 58.203 58.200 0.004 0.000 1.107 165 S CB 0.000 63.203 63.200 0.005 0.000 0.593 165 S HN 0.000 nan 8.310 nan 0.000 0.517