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 1u1z_1_F DATA FIRST_RESID 3 DATA SEQUENCE DINEIREYLP HRYPFLLVDR VVELDIEGKR IRAYKNVSIN EPFFNGHFPE DATA SEQUENCE HPIXPGVLII EAXAQAAGIL GFKXLDVKPA DGTLYYFVGS DKLRFRQPVL DATA SEQUENCE PGDQLQLHAK FISVKRSIWK FDCHATVDDK PVCSAEIICA ERKL 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.280 176.300 -0.033 0.000 2.045 3 D CA 0.000 53.977 54.000 -0.038 0.000 0.868 3 D CB 0.000 40.791 40.800 -0.015 0.000 0.688 4 I N 0.637 121.188 120.570 -0.033 0.000 2.286 4 I HA -0.142 4.028 4.170 -0.000 0.000 0.248 4 I C 1.538 177.657 176.117 0.003 0.000 1.115 4 I CA 1.515 62.803 61.300 -0.020 0.000 1.392 4 I CB -0.679 37.312 38.000 -0.014 0.000 1.065 4 I HN 0.364 nan 8.210 nan 0.000 0.418 5 N N 0.401 119.104 118.700 0.006 0.000 2.142 5 N HA -0.163 4.577 4.740 -0.000 0.000 0.186 5 N C 1.739 177.261 175.510 0.021 0.000 1.023 5 N CA 1.388 54.444 53.050 0.010 0.000 0.852 5 N CB -0.132 38.357 38.487 0.004 0.000 0.998 5 N HN 0.535 nan 8.380 nan 0.000 0.424 6 E N 0.825 121.047 120.200 0.037 0.000 2.047 6 E HA -0.066 4.284 4.350 -0.000 0.000 0.191 6 E C 2.107 178.798 176.600 0.151 0.000 0.987 6 E CA 0.548 56.999 56.400 0.086 0.000 0.799 6 E CB -0.072 29.688 29.700 0.100 0.000 0.752 6 E HN 0.318 nan 8.360 nan 0.000 0.449 7 I N 1.121 121.753 120.570 0.103 0.000 2.194 7 I HA -0.306 3.864 4.170 -0.000 0.000 0.246 7 I C 2.199 178.388 176.117 0.120 0.000 1.093 7 I CA 1.308 62.675 61.300 0.111 0.000 1.355 7 I CB -0.282 37.729 38.000 0.018 0.000 1.046 7 I HN 0.034 nan 8.210 nan 0.000 0.413 8 R N 0.523 121.063 120.500 0.066 0.000 2.339 8 R HA -0.074 4.266 4.340 -0.000 0.000 0.199 8 R C 1.506 177.808 176.300 0.003 0.000 1.018 8 R CA 0.436 56.565 56.100 0.049 0.000 1.036 8 R CB -0.131 30.190 30.300 0.035 0.000 0.899 8 R HN 0.522 nan 8.270 nan 0.000 0.473 9 E N -0.957 119.228 120.200 -0.024 0.000 2.340 9 E HA -0.049 4.301 4.350 -0.000 0.000 0.194 9 E C 0.668 177.054 176.600 -0.356 0.000 0.996 9 E CA 0.641 56.922 56.400 -0.197 0.000 0.869 9 E CB 0.334 29.869 29.700 -0.276 0.000 0.835 9 E HN 0.363 nan 8.360 nan 0.000 0.493 10 Y N 0.003 120.250 120.300 -0.089 0.000 2.500 10 Y HA 0.195 4.745 4.550 -0.000 0.000 0.284 10 Y C 0.854 176.716 175.900 -0.063 0.000 1.118 10 Y CA 0.118 58.124 58.100 -0.156 0.000 1.241 10 Y CB 0.667 39.121 38.460 -0.010 0.000 1.171 10 Y HN -0.165 nan 8.280 nan 0.000 0.540 11 L N 2.984 124.335 121.223 0.212 0.000 2.295 11 L HA 0.287 4.627 4.340 -0.000 0.000 0.285 11 L C -1.619 175.388 176.870 0.229 0.000 1.035 11 L CA -1.691 53.331 54.840 0.302 0.000 0.806 11 L CB 1.479 43.707 42.059 0.282 0.000 1.214 11 L HN -0.106 nan 8.230 nan 0.000 0.426 12 P HA -0.007 nan 4.420 nan 0.000 0.245 12 P C 0.063 177.387 177.300 0.041 0.000 1.206 12 P CA 0.126 63.254 63.100 0.048 0.000 0.781 12 P CB 0.117 31.799 31.700 -0.030 0.000 0.994 13 H N 0.832 119.950 119.070 0.080 0.000 2.948 13 H HA 0.242 4.798 4.556 -0.000 0.000 0.351 13 H C 1.186 176.569 175.328 0.091 0.000 1.079 13 H CA 0.802 56.908 56.048 0.097 0.000 1.407 13 H CB 0.329 30.160 29.762 0.114 0.000 1.373 13 H HN -0.038 nan 8.280 nan 0.000 0.605 14 R N 0.757 121.386 120.500 0.215 0.000 2.906 14 R HA 0.184 4.524 4.340 -0.000 0.000 0.258 14 R C -0.960 175.476 176.300 0.226 0.000 1.156 14 R CA -1.235 54.977 56.100 0.187 0.000 0.996 14 R CB 0.768 31.149 30.300 0.136 0.000 1.259 14 R HN 0.631 nan 8.270 nan 0.000 0.462 15 Y N 3.917 124.276 120.300 0.097 0.000 2.610 15 Y HA 0.077 4.627 4.550 -0.000 0.000 0.332 15 Y C -1.160 174.812 175.900 0.121 0.000 1.201 15 Y CA -0.425 57.734 58.100 0.098 0.000 1.465 15 Y CB 0.586 39.081 38.460 0.059 0.000 1.283 15 Y HN 0.261 nan 8.280 nan 0.000 0.563 16 P HA 0.193 nan 4.420 nan 0.000 0.228 16 P C -0.945 176.316 177.300 -0.066 0.000 1.873 16 P CA 0.201 62.904 63.100 -0.661 0.000 1.033 16 P CB -0.388 30.770 31.700 -0.904 0.000 1.707 17 F N 0.626 120.517 119.950 -0.098 0.000 2.810 17 F HA 0.275 4.801 4.527 -0.000 0.000 0.353 17 F C -0.175 175.647 175.800 0.036 0.000 1.227 17 F CA -0.555 57.432 58.000 -0.021 0.000 1.210 17 F CB 0.841 39.856 39.000 0.025 0.000 1.039 17 F HN -0.082 nan 8.300 nan 0.000 0.509 18 L N 1.793 123.059 121.223 0.071 0.000 2.294 18 L HA 0.506 4.846 4.340 -0.000 0.000 0.283 18 L C -0.625 176.201 176.870 -0.073 0.000 1.015 18 L CA -0.008 54.850 54.840 0.030 0.000 0.831 18 L CB 0.838 42.950 42.059 0.090 0.000 1.217 18 L HN 0.188 nan 8.230 nan 0.000 0.420 19 L N 6.127 127.256 121.223 -0.157 0.000 3.062 19 L HA 0.413 4.753 4.340 -0.000 0.000 0.255 19 L C -0.701 176.081 176.870 -0.147 0.000 1.274 19 L CA -0.170 54.571 54.840 -0.165 0.000 1.047 19 L CB 0.548 42.456 42.059 -0.251 0.000 1.402 19 L HN 0.319 nan 8.230 nan 0.000 0.550 20 V N -0.704 119.130 119.914 -0.133 0.000 2.419 20 V HA 0.229 4.349 4.120 -0.000 0.000 0.287 20 V C -0.001 176.009 176.094 -0.140 0.000 1.017 20 V CA -0.428 61.783 62.300 -0.149 0.000 0.844 20 V CB 1.788 33.512 31.823 -0.166 0.000 1.011 20 V HN 0.164 nan 8.190 nan 0.000 0.429 21 D N 3.137 123.432 120.400 -0.175 0.000 2.327 21 D HA 0.127 4.767 4.640 -0.000 0.000 0.205 21 D C 0.858 176.965 176.300 -0.322 0.000 0.989 21 D CA 0.590 54.478 54.000 -0.186 0.000 0.873 21 D CB 0.907 41.643 40.800 -0.107 0.000 0.955 21 D HN 0.470 nan 8.370 nan 0.000 0.515 22 R N -0.125 120.072 120.500 -0.505 0.000 2.725 22 R HA 0.237 4.577 4.340 -0.000 0.000 0.254 22 R C -2.153 173.885 176.300 -0.437 0.000 1.076 22 R CA -0.365 55.429 56.100 -0.510 0.000 0.940 22 R CB 1.382 31.253 30.300 -0.715 0.000 1.260 22 R HN -0.273 nan 8.270 nan 0.000 0.466 23 V N 5.542 125.311 119.914 -0.241 0.000 2.311 23 V HA 0.134 4.254 4.120 -0.000 0.000 0.275 23 V C 1.359 177.399 176.094 -0.090 0.000 1.022 23 V CA -0.291 61.915 62.300 -0.157 0.000 0.830 23 V CB 1.157 32.903 31.823 -0.128 0.000 1.012 23 V HN 0.719 nan 8.190 nan 0.000 0.452 24 V N 1.488 121.379 119.914 -0.039 0.000 2.591 24 V HA 0.202 4.322 4.120 -0.000 0.000 0.249 24 V C 0.668 176.774 176.094 0.021 0.000 1.053 24 V CA 1.106 63.423 62.300 0.029 0.000 1.068 24 V CB -0.112 31.775 31.823 0.106 0.000 0.689 24 V HN 0.835 nan 8.190 nan 0.000 0.462 25 E N -0.240 119.966 120.200 0.010 0.000 2.304 25 E HA 0.491 4.841 4.350 -0.000 0.000 0.277 25 E C -2.098 174.502 176.600 0.000 0.000 0.898 25 E CA -0.809 55.599 56.400 0.014 0.000 0.764 25 E CB 2.220 31.943 29.700 0.038 0.000 1.216 25 E HN 0.240 nan 8.360 nan 0.000 0.419 26 L N 4.808 126.027 121.223 -0.006 0.000 2.401 26 L HA 0.374 4.714 4.340 -0.000 0.000 0.263 26 L C -1.247 175.625 176.870 0.003 0.000 1.004 26 L CA -0.421 54.409 54.840 -0.017 0.000 0.881 26 L CB 1.219 43.249 42.059 -0.048 0.000 1.219 26 L HN 0.504 nan 8.230 nan 0.000 0.441 27 D N 3.915 124.328 120.400 0.021 0.000 2.500 27 D HA 0.166 4.806 4.640 -0.000 0.000 0.219 27 D C 1.494 177.817 176.300 0.038 0.000 1.137 27 D CA -0.272 53.746 54.000 0.032 0.000 0.946 27 D CB 0.356 41.181 40.800 0.042 0.000 1.022 27 D HN 0.573 nan 8.370 nan 0.000 0.518 28 I N -0.034 120.552 120.570 0.027 0.000 2.226 28 I HA -0.141 4.029 4.170 -0.000 0.000 0.245 28 I C 1.608 177.749 176.117 0.041 0.000 1.100 28 I CA 0.780 62.097 61.300 0.029 0.000 1.374 28 I CB -0.274 37.738 38.000 0.020 0.000 1.057 28 I HN 0.193 nan 8.210 nan 0.000 0.413 29 E N 1.470 121.694 120.200 0.039 0.000 2.204 29 E HA -0.125 4.225 4.350 -0.000 0.000 0.195 29 E C 2.161 178.795 176.600 0.057 0.000 0.990 29 E CA 1.177 57.603 56.400 0.043 0.000 0.821 29 E CB -0.217 29.504 29.700 0.035 0.000 0.750 29 E HN 0.738 nan 8.360 nan 0.000 0.477 30 G N 0.246 109.083 108.800 0.061 0.000 3.088 30 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.217 30 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.217 30 G C 0.138 175.106 174.900 0.114 0.000 1.159 30 G CA -0.369 44.776 45.100 0.075 0.000 0.760 30 G HN -0.043 nan 8.290 nan 0.000 0.550 31 K N -0.139 120.334 120.400 0.122 0.000 3.012 31 K HA -0.225 4.095 4.320 -0.000 0.000 0.259 31 K C 0.421 177.153 176.600 0.220 0.000 0.989 31 K CA 1.312 57.707 56.287 0.181 0.000 0.728 31 K CB -1.859 30.840 32.500 0.332 0.000 1.260 31 K HN 0.837 nan 8.250 nan 0.000 0.480 32 R N -0.757 119.832 120.500 0.148 0.000 2.808 32 R HA 0.766 5.106 4.340 -0.000 0.000 0.272 32 R C -0.636 175.721 176.300 0.095 0.000 0.995 32 R CA -1.110 55.079 56.100 0.149 0.000 0.917 32 R CB 1.959 32.339 30.300 0.132 0.000 1.217 32 R HN 0.112 nan 8.270 nan 0.000 0.471 33 I N 0.577 121.198 120.570 0.086 0.000 2.828 33 I HA 0.540 4.710 4.170 -0.000 0.000 0.302 33 I C -1.184 174.961 176.117 0.047 0.000 1.101 33 I CA -1.331 59.987 61.300 0.030 0.000 1.031 33 I CB 2.373 40.347 38.000 -0.042 0.000 1.231 33 I HN 0.690 nan 8.210 nan 0.000 0.427 34 R N 5.231 125.738 120.500 0.013 0.000 2.502 34 R HA 0.793 5.132 4.340 -0.000 0.000 0.300 34 R C -1.353 174.906 176.300 -0.067 0.000 0.984 34 R CA -0.626 55.463 56.100 -0.018 0.000 0.882 34 R CB 2.029 32.373 30.300 0.072 0.000 1.180 34 R HN 0.727 nan 8.270 nan 0.000 0.444 35 A N 2.460 125.205 122.820 -0.124 0.000 2.552 35 A HA 0.826 5.146 4.320 -0.000 0.000 0.288 35 A C -1.833 175.727 177.584 -0.040 0.000 1.193 35 A CA -0.763 51.203 52.037 -0.118 0.000 0.713 35 A CB 1.504 20.402 19.000 -0.170 0.000 1.305 35 A HN 0.722 nan 8.150 nan 0.000 0.424 36 Y N -1.394 118.842 120.300 -0.108 0.000 2.638 36 Y HA 0.815 5.364 4.550 -0.000 0.000 0.335 36 Y C -0.916 174.943 175.900 -0.068 0.000 1.155 36 Y CA -1.138 56.906 58.100 -0.093 0.000 1.046 36 Y CB 1.581 40.000 38.460 -0.068 0.000 1.303 36 Y HN 0.569 nan 8.280 nan 0.000 0.460 37 K N 2.873 123.407 120.400 0.223 0.000 2.502 37 K HA 0.346 4.666 4.320 -0.000 0.000 0.254 37 K C -1.630 175.099 176.600 0.215 0.000 0.947 37 K CA -0.563 55.803 56.287 0.132 0.000 0.834 37 K CB 1.188 33.701 32.500 0.021 0.000 1.112 37 K HN 0.936 nan 8.250 nan 0.000 0.427 38 N N 2.270 121.114 118.700 0.241 0.000 2.475 38 N HA 0.099 4.839 4.740 -0.000 0.000 0.267 38 N C -0.699 174.898 175.510 0.145 0.000 1.169 38 N CA -0.119 53.041 53.050 0.183 0.000 0.947 38 N CB 1.023 39.616 38.487 0.177 0.000 1.061 38 N HN 0.228 nan 8.380 nan 0.000 0.466 39 V N 1.447 121.448 119.914 0.145 0.000 2.383 39 V HA 0.393 4.513 4.120 -0.000 0.000 0.275 39 V C 0.429 176.641 176.094 0.195 0.000 1.036 39 V CA -0.469 61.962 62.300 0.217 0.000 0.889 39 V CB 1.143 33.119 31.823 0.255 0.000 0.985 39 V HN 0.610 nan 8.190 nan 0.000 0.459 40 S N 3.258 119.095 115.700 0.228 0.000 2.542 40 S HA 0.508 4.977 4.470 -0.000 0.000 0.293 40 S C 0.582 175.269 174.600 0.144 0.000 1.089 40 S CA -0.605 57.671 58.200 0.126 0.000 0.961 40 S CB 1.645 64.890 63.200 0.076 0.000 1.062 40 S HN 0.602 nan 8.310 nan 0.000 0.483 41 I N 3.829 124.371 120.570 -0.047 0.000 2.567 41 I HA 0.051 4.221 4.170 -0.000 0.000 0.257 41 I C 1.166 177.287 176.117 0.005 0.000 1.184 41 I CA 1.186 62.386 61.300 -0.167 0.000 1.451 41 I CB -0.399 37.475 38.000 -0.209 0.000 1.089 41 I HN 0.698 nan 8.210 nan 0.000 0.441 42 N N 1.847 120.554 118.700 0.012 0.000 2.878 42 N HA 0.048 4.788 4.740 -0.000 0.000 0.282 42 N C -0.811 174.692 175.510 -0.012 0.000 1.284 42 N CA 0.159 53.211 53.050 0.004 0.000 1.053 42 N CB -0.249 38.241 38.487 0.004 0.000 1.382 42 N HN 0.402 nan 8.380 nan 0.000 0.529 43 E N -0.276 119.877 120.200 -0.079 0.000 2.238 43 E HA 0.222 4.572 4.350 -0.000 0.000 0.267 43 E C -1.648 174.720 176.600 -0.387 0.000 0.887 43 E CA -1.989 54.236 56.400 -0.291 0.000 0.769 43 E CB 1.707 31.014 29.700 -0.655 0.000 1.187 43 E HN 0.155 nan 8.360 nan 0.000 0.416 44 P HA -0.203 nan 4.420 nan 0.000 0.217 44 P C 1.141 178.335 177.300 -0.178 0.000 1.148 44 P CA 1.518 64.525 63.100 -0.155 0.000 0.828 44 P CB -0.051 31.609 31.700 -0.066 0.000 0.783 45 F N -2.645 117.213 119.950 -0.153 0.000 2.558 45 F HA 0.171 4.698 4.527 -0.000 0.000 0.298 45 F C 2.097 177.795 175.800 -0.170 0.000 1.119 45 F CA -0.213 57.661 58.000 -0.210 0.000 1.451 45 F CB -1.930 36.850 39.000 -0.366 0.000 1.091 45 F HN -0.258 nan 8.300 nan 0.000 0.563 46 F N 1.222 121.035 119.950 -0.228 0.000 2.234 46 F HA -0.152 4.375 4.527 -0.000 0.000 0.299 46 F C 2.062 177.868 175.800 0.011 0.000 1.087 46 F CA 0.906 58.893 58.000 -0.023 0.000 1.340 46 F CB -0.495 38.419 39.000 -0.144 0.000 1.031 46 F HN 0.009 nan 8.300 nan 0.000 0.500 47 N N 0.017 118.814 118.700 0.162 0.000 2.289 47 N HA -0.105 4.635 4.740 -0.000 0.000 0.184 47 N C 1.863 177.441 175.510 0.115 0.000 1.016 47 N CA 1.234 54.352 53.050 0.113 0.000 0.872 47 N CB -0.559 37.968 38.487 0.067 0.000 0.973 47 N HN 0.274 nan 8.380 nan 0.000 0.433 48 G N -2.570 106.297 108.800 0.111 0.000 3.020 48 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.217 48 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.217 48 G C 0.088 175.010 174.900 0.036 0.000 1.144 48 G CA 0.025 45.180 45.100 0.092 0.000 0.760 48 G HN 0.331 nan 8.290 nan 0.000 0.548 49 H N -0.463 118.512 119.070 -0.158 0.000 2.538 49 H HA 0.443 4.999 4.556 -0.000 0.000 0.239 49 H C -1.616 173.431 175.328 -0.468 0.000 1.401 49 H CA -0.624 54.983 56.048 -0.735 0.000 1.499 49 H CB -0.245 29.132 29.762 -0.641 0.000 1.624 49 H HN 0.013 nan 8.280 nan 0.000 0.524 50 F N 1.477 121.554 119.950 0.212 0.000 2.620 50 F HA 0.446 4.972 4.527 -0.000 0.000 0.320 50 F C -2.117 173.762 175.800 0.131 0.000 1.069 50 F CA -2.704 55.356 58.000 0.101 0.000 0.953 50 F CB 0.969 39.971 39.000 0.005 0.000 1.322 50 F HN 0.220 nan 8.300 nan 0.000 0.479 51 P HA 0.055 nan 4.420 nan 0.000 0.262 51 P C -0.306 177.046 177.300 0.088 0.000 1.182 51 P CA 0.796 63.985 63.100 0.149 0.000 0.761 51 P CB 0.212 31.986 31.700 0.124 0.000 0.795 52 E N 0.309 120.488 120.200 -0.035 0.000 3.370 52 E HA -0.278 4.072 4.350 -0.000 0.000 0.291 52 E C -0.428 175.844 176.600 -0.547 0.000 0.916 52 E CA 0.954 57.199 56.400 -0.258 0.000 0.981 52 E CB -1.904 27.610 29.700 -0.311 0.000 1.498 52 E HN 0.740 nan 8.360 nan 0.000 0.452 53 H N -1.055 118.083 119.070 0.114 0.000 2.643 53 H HA 0.159 4.715 4.556 -0.000 0.000 0.229 53 H C -2.612 172.855 175.328 0.231 0.000 1.410 53 H CA -1.436 54.696 56.048 0.140 0.000 1.458 53 H CB 0.744 30.587 29.762 0.134 0.000 1.792 53 H HN -0.025 nan 8.280 nan 0.000 0.563 54 P HA 0.088 nan 4.420 nan 0.000 0.265 54 P C -0.223 177.274 177.300 0.328 0.000 1.222 54 P CA 0.677 63.882 63.100 0.174 0.000 0.767 54 P CB 1.138 32.617 31.700 -0.368 0.000 0.801 58 G N 0.483 108.947 108.800 -0.559 0.000 2.446 58 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.217 58 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.217 58 G C 1.261 176.001 174.900 -0.265 0.000 1.168 58 G CA 1.338 45.978 45.100 -0.766 0.000 0.771 58 G HN 0.649 nan 8.290 nan 0.000 0.551 59 V N -0.651 119.137 119.914 -0.211 0.000 2.546 59 V HA -0.099 4.021 4.120 -0.000 0.000 0.254 59 V C 2.579 178.574 176.094 -0.165 0.000 1.076 59 V CA 1.637 63.893 62.300 -0.072 0.000 1.087 59 V CB -0.545 31.238 31.823 -0.066 0.000 0.674 59 V HN 0.347 nan 8.190 nan 0.000 0.470 60 L N -0.837 120.185 121.223 -0.335 0.000 2.418 60 L HA 0.119 4.459 4.340 -0.000 0.000 0.218 60 L C 2.495 179.176 176.870 -0.315 0.000 1.125 60 L CA 0.991 55.569 54.840 -0.437 0.000 0.835 60 L CB -0.274 41.345 42.059 -0.733 0.000 0.953 60 L HN 0.303 nan 8.230 nan 0.000 0.454 61 I N -0.222 120.234 120.570 -0.190 0.000 2.333 61 I HA -0.243 3.927 4.170 -0.000 0.000 0.246 61 I C 2.378 178.447 176.117 -0.079 0.000 1.106 61 I CA 1.156 62.407 61.300 -0.082 0.000 1.411 61 I CB -0.064 37.987 38.000 0.085 0.000 1.082 61 I HN 0.144 nan 8.210 nan 0.000 0.420 62 I N 0.925 121.474 120.570 -0.034 0.000 2.163 62 I HA -0.312 3.858 4.170 -0.000 0.000 0.243 62 I C 2.646 178.587 176.117 -0.293 0.000 1.085 62 I CA 1.539 62.760 61.300 -0.132 0.000 1.347 62 I CB -0.338 37.621 38.000 -0.068 0.000 1.044 62 I HN 0.241 nan 8.210 nan 0.000 0.408 63 E N 1.733 121.765 120.200 -0.279 0.000 2.085 63 E HA -0.118 4.232 4.350 -0.000 0.000 0.194 63 E C 1.186 177.608 176.600 -0.296 0.000 0.994 63 E CA 1.131 57.349 56.400 -0.303 0.000 0.801 63 E CB -0.175 29.387 29.700 -0.229 0.000 0.743 63 E HN 0.447 nan 8.360 nan 0.000 0.453 67 Q N -0.030 119.572 119.800 -0.330 0.000 2.163 67 Q HA 0.138 4.478 4.340 -0.000 0.000 0.198 67 Q C 2.328 178.143 176.000 -0.308 0.000 0.954 67 Q CA 1.192 56.794 55.803 -0.334 0.000 0.851 67 Q CB -0.107 28.394 28.738 -0.396 0.000 0.928 67 Q HN 0.708 nan 8.270 nan 0.000 0.459 68 A N 1.271 123.912 122.820 -0.299 0.000 1.933 68 A HA -0.124 4.196 4.320 -0.000 0.000 0.218 68 A C 2.280 179.628 177.584 -0.393 0.000 1.175 68 A CA 1.561 53.429 52.037 -0.282 0.000 0.628 68 A CB -0.719 18.145 19.000 -0.226 0.000 0.814 68 A HN 0.382 nan 8.150 nan 0.000 0.444 69 A N -0.312 122.179 122.820 -0.548 0.000 1.865 69 A HA 0.072 4.392 4.320 -0.000 0.000 0.217 69 A C 2.481 179.419 177.584 -1.077 0.000 1.191 69 A CA 2.069 53.489 52.037 -1.029 0.000 0.623 69 A CB -1.567 16.619 19.000 -1.355 0.000 0.826 69 A HN 0.816 nan 8.150 nan 0.000 0.444 70 G N -0.051 108.241 108.800 -0.845 0.000 2.469 70 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.220 70 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.220 70 G C 1.500 176.040 174.900 -0.600 0.000 1.136 70 G CA 1.215 45.774 45.100 -0.903 0.000 0.759 70 G HN 0.513 nan 8.290 nan 0.000 0.562 71 I N -0.092 120.285 120.570 -0.322 0.000 2.315 71 I HA -0.100 4.070 4.170 -0.000 0.000 0.248 71 I C 2.531 178.479 176.117 -0.281 0.000 1.117 71 I CA 0.445 61.635 61.300 -0.183 0.000 1.404 71 I CB -0.187 37.693 38.000 -0.200 0.000 1.071 71 I HN 0.167 nan 8.210 nan 0.000 0.419 72 L N 1.249 122.269 121.223 -0.338 0.000 2.093 72 L HA -0.032 4.307 4.340 -0.000 0.000 0.208 72 L C 2.270 179.005 176.870 -0.224 0.000 1.085 72 L CA 2.017 56.724 54.840 -0.221 0.000 0.755 72 L CB -1.287 40.699 42.059 -0.121 0.000 0.904 72 L HN 0.167 nan 8.230 nan 0.000 0.435 73 G N -0.561 107.938 108.800 -0.501 0.000 2.587 73 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.217 73 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.217 73 G C 1.413 176.139 174.900 -0.290 0.000 1.240 73 G CA 1.132 45.844 45.100 -0.647 0.000 0.794 73 G HN 0.385 nan 8.290 nan 0.000 0.580 74 F N 1.604 121.536 119.950 -0.030 0.000 2.063 74 F HA -0.029 4.498 4.527 -0.000 0.000 0.298 74 F C 2.078 177.926 175.800 0.080 0.000 1.109 74 F CA 0.911 58.991 58.000 0.134 0.000 1.212 74 F CB -0.638 38.543 39.000 0.302 0.000 0.973 74 F HN -0.068 nan 8.300 nan 0.000 0.480 78 D N 0.536 121.022 120.400 0.142 0.000 2.924 78 D HA -0.194 4.446 4.640 -0.000 0.000 0.212 78 D C 0.301 176.693 176.300 0.154 0.000 1.221 78 D CA 1.458 55.540 54.000 0.137 0.000 0.596 78 D CB 0.013 40.871 40.800 0.096 0.000 1.012 78 D HN 0.441 nan 8.370 nan 0.000 0.398 79 V N 0.272 120.314 119.914 0.212 0.000 2.975 79 V HA 0.383 4.503 4.120 -0.000 0.000 0.318 79 V C -0.106 176.066 176.094 0.130 0.000 1.077 79 V CA -0.724 61.678 62.300 0.170 0.000 1.000 79 V CB 1.912 33.853 31.823 0.197 0.000 1.066 79 V HN 0.039 nan 8.190 nan 0.000 0.452 80 K N 5.252 125.652 120.400 0.000 0.000 2.423 80 K HA 0.357 4.676 4.320 -0.000 0.000 0.234 80 K C -2.363 174.108 176.600 -0.215 0.000 1.051 80 K CA -1.464 54.732 56.287 -0.152 0.000 1.021 80 K CB 0.838 33.266 32.500 -0.121 0.000 1.474 80 K HN 0.482 nan 8.250 nan 0.000 0.474 81 P HA -0.056 nan 4.420 nan 0.000 0.251 81 P C -0.377 176.712 177.300 -0.353 0.000 1.624 81 P CA 0.110 62.943 63.100 -0.444 0.000 0.907 81 P CB -0.295 30.736 31.700 -1.116 0.000 1.867 82 A N 2.328 125.003 122.820 -0.241 0.000 3.056 82 A HA 0.279 4.598 4.320 -0.000 0.000 0.274 82 A C 0.467 177.977 177.584 -0.122 0.000 1.661 82 A CA -0.321 51.606 52.037 -0.182 0.000 1.363 82 A CB -0.559 18.349 19.000 -0.154 0.000 1.139 82 A HN 0.409 nan 8.150 nan 0.000 0.598 83 D N 0.087 120.417 120.400 -0.116 0.000 4.301 83 D HA 0.031 4.671 4.640 -0.000 0.000 0.244 83 D C 0.620 176.885 176.300 -0.059 0.000 1.450 83 D CA 0.243 54.199 54.000 -0.074 0.000 0.805 83 D CB -1.050 39.717 40.800 -0.056 0.000 1.354 83 D HN 1.054 nan 8.370 nan 0.000 0.861 84 G N 0.853 109.614 108.800 -0.065 0.000 2.225 84 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.272 84 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.272 84 G C 0.546 175.437 174.900 -0.014 0.000 0.996 84 G CA 1.195 46.270 45.100 -0.042 0.000 0.710 84 G HN 0.794 nan 8.290 nan 0.000 0.522 85 T N -0.474 114.072 114.554 -0.014 0.000 2.930 85 T HA 0.527 4.877 4.350 -0.000 0.000 0.306 85 T C -0.151 174.660 174.700 0.185 0.000 1.045 85 T CA 0.611 62.746 62.100 0.058 0.000 1.134 85 T CB 0.876 69.787 68.868 0.073 0.000 0.961 85 T HN 1.347 nan 8.240 nan 0.000 0.545 86 L N 4.412 125.757 121.223 0.205 0.000 2.540 86 L HA 0.540 4.880 4.340 -0.000 0.000 0.256 86 L C -2.080 174.882 176.870 0.154 0.000 1.001 86 L CA -0.836 54.191 54.840 0.313 0.000 0.843 86 L CB 1.709 43.898 42.059 0.216 0.000 1.436 86 L HN 0.668 nan 8.230 nan 0.000 0.410 87 Y N 3.128 123.508 120.300 0.133 0.000 2.650 87 Y HA 0.302 4.852 4.550 -0.000 0.000 0.343 87 Y C -0.726 175.289 175.900 0.191 0.000 1.078 87 Y CA 0.151 58.273 58.100 0.037 0.000 1.356 87 Y CB 0.145 38.509 38.460 -0.160 0.000 1.204 87 Y HN 0.472 nan 8.280 nan 0.000 0.508 88 Y N 4.459 124.864 120.300 0.176 0.000 2.650 88 Y HA 0.031 4.581 4.550 -0.000 0.000 0.342 88 Y C -0.191 175.863 175.900 0.257 0.000 1.110 88 Y CA -1.228 56.984 58.100 0.186 0.000 1.438 88 Y CB -0.245 38.279 38.460 0.106 0.000 1.181 88 Y HN 0.463 nan 8.280 nan 0.000 0.526 89 F N 7.830 127.637 119.950 -0.238 0.000 2.538 89 F HA 0.151 4.677 4.527 -0.000 0.000 0.382 89 F C 0.751 176.288 175.800 -0.439 0.000 1.069 89 F CA -0.049 57.814 58.000 -0.229 0.000 1.138 89 F CB 0.204 39.107 39.000 -0.162 0.000 1.068 89 F HN 0.415 nan 8.300 nan 0.000 0.556 90 V N 3.477 123.117 119.914 -0.457 0.000 3.212 90 V HA 0.677 4.796 4.120 -0.000 0.000 0.244 90 V C 0.833 176.617 176.094 -0.516 0.000 1.151 90 V CA 0.868 62.913 62.300 -0.424 0.000 1.119 90 V CB -0.196 31.572 31.823 -0.091 0.000 0.838 90 V HN 0.931 nan 8.190 nan 0.000 0.470 91 G N -0.843 107.592 108.800 -0.608 0.000 2.548 91 G HA2 0.568 4.528 3.960 -0.000 0.000 0.301 91 G HA3 0.568 4.528 3.960 -0.000 0.000 0.301 91 G C -1.347 173.380 174.900 -0.287 0.000 1.349 91 G CA 0.105 44.928 45.100 -0.461 0.000 0.792 91 G HN 0.943 nan 8.290 nan 0.000 0.481 92 S N -0.556 115.070 115.700 -0.123 0.000 2.579 92 S HA 0.481 4.951 4.470 -0.000 0.000 0.290 92 S C -2.220 172.376 174.600 -0.007 0.000 1.123 92 S CA -0.673 57.532 58.200 0.008 0.000 0.894 92 S CB 1.534 64.810 63.200 0.126 0.000 1.095 92 S HN 0.577 nan 8.310 nan 0.000 0.450 93 D N 2.430 122.829 120.400 -0.002 0.000 2.326 93 D HA 0.341 4.981 4.640 -0.000 0.000 0.248 93 D C -0.550 175.738 176.300 -0.020 0.000 1.001 93 D CA -0.521 53.471 54.000 -0.013 0.000 0.961 93 D CB 1.140 41.932 40.800 -0.014 0.000 1.183 93 D HN 0.732 nan 8.370 nan 0.000 0.502 94 K N 0.563 120.948 120.400 -0.025 0.000 5.105 94 K HA -0.236 4.083 4.320 -0.000 0.000 0.434 94 K C -1.273 175.285 176.600 -0.070 0.000 0.960 94 K CA 0.223 56.487 56.287 -0.040 0.000 1.082 94 K CB -0.509 31.969 32.500 -0.036 0.000 1.944 94 K HN 0.296 nan 8.250 nan 0.000 0.317 95 L N 3.523 124.691 121.223 -0.090 0.000 2.381 95 L HA 0.650 4.990 4.340 -0.000 0.000 0.274 95 L C -1.060 175.665 176.870 -0.242 0.000 0.988 95 L CA -0.353 54.380 54.840 -0.179 0.000 0.824 95 L CB 1.720 43.692 42.059 -0.146 0.000 1.263 95 L HN 0.440 nan 8.230 nan 0.000 0.410 96 R N 3.588 123.873 120.500 -0.359 0.000 2.744 96 R HA 0.705 5.045 4.340 -0.000 0.000 0.279 96 R C -1.791 174.214 176.300 -0.492 0.000 0.977 96 R CA -0.397 55.520 56.100 -0.304 0.000 0.906 96 R CB 1.814 32.037 30.300 -0.128 0.000 1.197 96 R HN 0.571 nan 8.270 nan 0.000 0.463 97 F N 1.452 121.411 119.950 0.015 0.000 2.477 97 F HA 0.467 4.994 4.527 -0.000 0.000 0.335 97 F C 1.244 177.059 175.800 0.026 0.000 1.130 97 F CA -0.573 57.438 58.000 0.019 0.000 0.948 97 F CB 2.136 41.150 39.000 0.023 0.000 1.154 97 F HN 0.289 nan 8.300 nan 0.000 0.439 98 R N 1.732 122.351 120.500 0.199 0.000 2.397 98 R HA 0.157 4.497 4.340 -0.000 0.000 0.241 98 R C -0.699 175.670 176.300 0.116 0.000 0.914 98 R CA 0.043 56.221 56.100 0.128 0.000 1.071 98 R CB 0.625 30.977 30.300 0.086 0.000 1.116 98 R HN 0.813 nan 8.270 nan 0.000 0.524 99 Q N -0.043 119.839 119.800 0.135 0.000 2.837 99 Q HA 0.222 4.562 4.340 -0.000 0.000 0.239 99 Q C -3.098 172.962 176.000 0.100 0.000 1.001 99 Q CA -1.539 54.324 55.803 0.100 0.000 0.960 99 Q CB 0.976 29.761 28.738 0.080 0.000 1.923 99 Q HN -0.201 nan 8.270 nan 0.000 0.471 100 P HA 0.113 nan 4.420 nan 0.000 0.268 100 P C -0.593 176.765 177.300 0.096 0.000 1.205 100 P CA -0.204 62.948 63.100 0.086 0.000 0.771 100 P CB 0.971 32.732 31.700 0.103 0.000 0.858 101 V N 4.383 124.357 119.914 0.100 0.000 2.407 101 V HA 0.282 4.402 4.120 -0.000 0.000 0.278 101 V C 0.723 176.921 176.094 0.174 0.000 1.037 101 V CA -0.385 61.984 62.300 0.114 0.000 0.900 101 V CB 0.867 32.745 31.823 0.091 0.000 0.983 101 V HN 0.390 nan 8.190 nan 0.000 0.459 102 L N 5.623 126.934 121.223 0.147 0.000 2.286 102 L HA 0.623 4.963 4.340 -0.000 0.000 0.265 102 L C -2.516 174.416 176.870 0.103 0.000 1.012 102 L CA -2.394 52.525 54.840 0.131 0.000 0.818 102 L CB 1.576 43.671 42.059 0.060 0.000 1.337 102 L HN 0.346 nan 8.230 nan 0.000 0.438 103 P HA 0.068 nan 4.420 nan 0.000 0.268 103 P C 0.688 177.980 177.300 -0.013 0.000 1.208 103 P CA 0.982 64.036 63.100 -0.076 0.000 0.777 103 P CB 0.629 32.138 31.700 -0.319 0.000 0.875 104 G N 0.969 109.778 108.800 0.016 0.000 2.284 104 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.247 104 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.247 104 G C 0.040 174.950 174.900 0.016 0.000 1.012 104 G CA -0.072 45.032 45.100 0.007 0.000 0.618 104 G HN 0.520 nan 8.290 nan 0.000 0.521 105 D N 0.687 121.111 120.400 0.040 0.000 2.362 105 D HA 0.454 5.094 4.640 -0.000 0.000 0.242 105 D C 0.519 176.836 176.300 0.028 0.000 1.132 105 D CA 0.252 54.273 54.000 0.035 0.000 0.907 105 D CB 0.825 41.661 40.800 0.061 0.000 1.195 105 D HN 0.401 nan 8.370 nan 0.000 0.429 106 Q N 1.717 121.509 119.800 -0.013 0.000 2.425 106 Q HA 0.256 4.596 4.340 -0.000 0.000 0.254 106 Q C -1.062 174.933 176.000 -0.010 0.000 1.032 106 Q CA -0.924 54.848 55.803 -0.051 0.000 0.798 106 Q CB 0.714 29.327 28.738 -0.208 0.000 1.210 106 Q HN 0.251 nan 8.270 nan 0.000 0.491 107 L N 4.544 125.797 121.223 0.049 0.000 2.565 107 L HA 0.036 4.376 4.340 -0.000 0.000 0.275 107 L C -0.459 176.439 176.870 0.047 0.000 1.137 107 L CA 0.993 55.861 54.840 0.047 0.000 0.915 107 L CB 0.538 42.623 42.059 0.042 0.000 1.232 107 L HN 0.572 nan 8.230 nan 0.000 0.473 108 Q N 5.742 125.549 119.800 0.011 0.000 2.314 108 Q HA 0.411 4.751 4.340 -0.000 0.000 0.257 108 Q C -1.026 174.868 176.000 -0.176 0.000 0.975 108 Q CA -0.119 55.647 55.803 -0.061 0.000 0.933 108 Q CB 1.039 29.761 28.738 -0.027 0.000 1.195 108 Q HN 0.577 nan 8.270 nan 0.000 0.426 109 L N 3.774 124.844 121.223 -0.255 0.000 2.295 109 L HA 0.479 4.819 4.340 -0.000 0.000 0.285 109 L C -0.251 176.362 176.870 -0.428 0.000 1.035 109 L CA -0.738 53.953 54.840 -0.247 0.000 0.806 109 L CB 0.832 42.798 42.059 -0.154 0.000 1.214 109 L HN 0.552 nan 8.230 nan 0.000 0.426 110 H N 2.540 121.631 119.070 0.036 0.000 2.667 110 H HA 0.693 5.249 4.556 -0.000 0.000 0.353 110 H C -0.923 174.445 175.328 0.067 0.000 1.072 110 H CA -0.715 55.367 56.048 0.056 0.000 1.214 110 H CB 2.272 32.088 29.762 0.089 0.000 1.600 110 H HN 0.686 nan 8.280 nan 0.000 0.527 111 A N 3.229 126.148 122.820 0.164 0.000 2.381 111 A HA 0.453 4.773 4.320 -0.000 0.000 0.299 111 A C -0.575 177.153 177.584 0.240 0.000 1.049 111 A CA -0.797 51.329 52.037 0.148 0.000 0.715 111 A CB 1.575 20.554 19.000 -0.035 0.000 1.222 111 A HN 0.616 nan 8.150 nan 0.000 0.428 112 K N 2.605 123.188 120.400 0.305 0.000 2.244 112 K HA 0.526 4.846 4.320 -0.000 0.000 0.260 112 K C -1.115 175.710 176.600 0.375 0.000 0.951 112 K CA -0.609 55.852 56.287 0.290 0.000 0.826 112 K CB 0.956 33.569 32.500 0.188 0.000 1.108 112 K HN 0.581 nan 8.250 nan 0.000 0.433 113 F N 5.420 125.485 119.950 0.192 0.000 2.471 113 F HA 0.189 4.716 4.527 -0.000 0.000 0.353 113 F C 0.282 176.036 175.800 -0.076 0.000 1.113 113 F CA 0.041 58.045 58.000 0.006 0.000 1.262 113 F CB 0.401 39.428 39.000 0.045 0.000 1.146 113 F HN 0.554 nan 8.300 nan 0.000 0.578 114 I N 1.586 121.506 120.570 -1.083 0.000 4.274 114 I HA 0.104 4.274 4.170 -0.000 0.000 0.246 114 I C 0.607 176.038 176.117 -1.143 0.000 1.052 114 I CA 0.434 61.224 61.300 -0.851 0.000 1.840 114 I CB -0.008 37.744 38.000 -0.414 0.000 1.576 114 I HN 0.631 nan 8.210 nan 0.000 0.451 115 S N -0.071 115.104 115.700 -0.875 0.000 2.894 115 S HA 0.693 5.163 4.470 -0.000 0.000 0.298 115 S C -0.522 173.798 174.600 -0.467 0.000 1.054 115 S CA -0.384 57.459 58.200 -0.595 0.000 0.903 115 S CB 2.075 65.084 63.200 -0.319 0.000 1.356 115 S HN 0.269 nan 8.310 nan 0.000 0.626 116 V N 0.909 120.634 119.914 -0.316 0.000 5.503 116 V HA 0.354 4.474 4.120 -0.000 0.000 0.267 116 V C -1.692 174.233 176.094 -0.281 0.000 1.016 116 V CA -0.357 61.699 62.300 -0.406 0.000 1.590 116 V CB 0.634 32.011 31.823 -0.742 0.000 0.222 116 V HN 1.022 nan 8.190 nan 0.000 0.441 117 K N 5.896 126.192 120.400 -0.174 0.000 2.231 117 K HA 0.795 5.114 4.320 -0.000 0.000 0.275 117 K C 0.681 177.237 176.600 -0.072 0.000 1.105 117 K CA 0.361 56.583 56.287 -0.108 0.000 0.931 117 K CB 0.227 32.682 32.500 -0.075 0.000 1.296 117 K HN 0.782 nan 8.250 nan 0.000 0.446 118 R N 0.859 121.315 120.500 -0.073 0.000 4.090 118 R HA -0.223 4.117 4.340 -0.000 0.000 0.204 118 R C 0.520 176.819 176.300 -0.001 0.000 0.251 118 R CA 1.350 57.435 56.100 -0.024 0.000 0.783 118 R CB -2.165 28.137 30.300 0.002 0.000 1.009 118 R HN 0.687 nan 8.270 nan 0.000 0.553 119 S N 1.030 116.772 115.700 0.070 0.000 2.540 119 S HA 0.305 4.775 4.470 -0.000 0.000 0.218 119 S C 0.794 175.579 174.600 0.308 0.000 0.977 119 S CA -0.374 57.937 58.200 0.184 0.000 0.918 119 S CB 0.395 63.687 63.200 0.153 0.000 0.806 119 S HN 0.296 nan 8.310 nan 0.000 0.496 120 I N 3.054 123.733 120.570 0.183 0.000 2.322 120 I HA 0.333 4.503 4.170 -0.000 0.000 0.292 120 I C -0.597 175.657 176.117 0.227 0.000 1.060 120 I CA -0.733 60.708 61.300 0.236 0.000 1.309 120 I CB -0.713 37.359 38.000 0.120 0.000 1.415 120 I HN 0.320 nan 8.210 nan 0.000 0.492 121 W N 6.843 128.239 121.300 0.160 0.000 2.448 121 W HA 0.484 5.144 4.660 -0.000 0.000 0.339 121 W C 0.283 176.832 176.519 0.050 0.000 1.124 121 W CA -0.499 56.928 57.345 0.136 0.000 1.262 121 W CB 0.863 30.519 29.460 0.326 0.000 1.251 121 W HN 0.195 nan 8.180 nan 0.000 0.597 122 K N 2.248 122.659 120.400 0.018 0.000 2.427 122 K HA 0.567 4.887 4.320 -0.000 0.000 0.252 122 K C -1.582 174.831 176.600 -0.312 0.000 0.931 122 K CA -0.947 55.310 56.287 -0.051 0.000 0.793 122 K CB 2.124 34.555 32.500 -0.115 0.000 1.211 122 K HN 0.303 nan 8.250 nan 0.000 0.426 123 F N 0.139 120.159 119.950 0.118 0.000 2.576 123 F HA 0.213 4.740 4.527 -0.000 0.000 0.313 123 F C -0.033 175.793 175.800 0.043 0.000 1.078 123 F CA -0.958 57.102 58.000 0.099 0.000 0.921 123 F CB 1.927 40.993 39.000 0.111 0.000 1.232 123 F HN 0.366 nan 8.300 nan 0.000 0.459 124 D N 1.962 122.500 120.400 0.230 0.000 2.427 124 D HA 0.504 5.144 4.640 -0.000 0.000 0.226 124 D C -1.352 175.045 176.300 0.161 0.000 1.076 124 D CA 0.029 54.111 54.000 0.136 0.000 0.849 124 D CB 0.587 41.469 40.800 0.137 0.000 1.052 124 D HN 0.490 nan 8.370 nan 0.000 0.515 125 C N 3.513 122.817 119.300 0.007 0.000 2.456 125 C HA 0.701 5.161 4.460 -0.000 0.000 0.325 125 C C -0.549 174.286 174.990 -0.257 0.000 1.217 125 C CA -0.802 58.215 59.018 -0.001 0.000 1.687 125 C CB 0.561 28.286 27.740 -0.025 0.000 2.270 125 C HN 0.691 nan 8.230 nan 0.000 0.499 126 H N 0.017 119.134 119.070 0.078 0.000 2.768 126 H HA 0.743 5.299 4.556 -0.000 0.000 0.371 126 H C -0.323 175.082 175.328 0.128 0.000 1.151 126 H CA -0.020 56.078 56.048 0.083 0.000 1.165 126 H CB 1.496 31.304 29.762 0.078 0.000 1.722 126 H HN 0.946 nan 8.280 nan 0.000 0.543 127 A N 1.415 124.349 122.820 0.190 0.000 2.365 127 A HA 0.763 5.083 4.320 -0.000 0.000 0.318 127 A C -0.551 177.131 177.584 0.163 0.000 1.091 127 A CA -0.438 51.682 52.037 0.139 0.000 0.763 127 A CB 0.952 19.992 19.000 0.067 0.000 1.248 127 A HN 0.813 nan 8.150 nan 0.000 0.442 128 T N -1.613 113.030 114.554 0.149 0.000 2.894 128 T HA 0.676 5.025 4.350 -0.000 0.000 0.309 128 T C -1.187 173.565 174.700 0.086 0.000 1.208 128 T CA -0.630 61.547 62.100 0.129 0.000 1.016 128 T CB 1.261 70.225 68.868 0.161 0.000 1.192 128 T HN 0.862 nan 8.240 nan 0.000 0.491 129 V N 2.265 122.220 119.914 0.069 0.000 2.540 129 V HA 0.427 4.547 4.120 -0.000 0.000 0.302 129 V C -0.450 175.665 176.094 0.036 0.000 1.035 129 V CA -0.616 61.711 62.300 0.045 0.000 0.873 129 V CB 1.367 33.219 31.823 0.048 0.000 0.992 129 V HN 1.157 nan 8.190 nan 0.000 0.428 130 D N 3.679 124.090 120.400 0.018 0.000 2.686 130 D HA -0.193 4.447 4.640 -0.000 0.000 0.235 130 D C 0.729 177.043 176.300 0.024 0.000 1.160 130 D CA 1.247 55.255 54.000 0.013 0.000 0.645 130 D CB -0.564 40.243 40.800 0.011 0.000 1.039 130 D HN 0.928 nan 8.370 nan 0.000 0.423 131 D N -1.913 118.509 120.400 0.038 0.000 3.028 131 D HA -0.228 4.412 4.640 -0.000 0.000 0.211 131 D C 0.315 176.638 176.300 0.038 0.000 1.136 131 D CA 1.323 55.349 54.000 0.042 0.000 0.987 131 D CB -0.405 40.408 40.800 0.023 0.000 1.128 131 D HN 0.540 nan 8.370 nan 0.000 0.406 132 K N 1.316 121.741 120.400 0.041 0.000 2.205 132 K HA 0.272 4.592 4.320 -0.000 0.000 0.279 132 K C -2.273 174.362 176.600 0.059 0.000 1.027 132 K CA -1.373 54.938 56.287 0.041 0.000 0.932 132 K CB 1.189 33.711 32.500 0.038 0.000 1.032 132 K HN 0.027 nan 8.250 nan 0.000 0.466 133 P HA -0.034 nan 4.420 nan 0.000 0.267 133 P C 0.191 177.544 177.300 0.088 0.000 1.209 133 P CA 0.111 63.259 63.100 0.080 0.000 0.763 133 P CB 0.938 32.680 31.700 0.070 0.000 0.816 134 V N 3.334 123.311 119.914 0.105 0.000 2.911 134 V HA 0.104 4.223 4.120 -0.000 0.000 0.237 134 V C 1.127 177.308 176.094 0.144 0.000 1.156 134 V CA 1.012 63.385 62.300 0.122 0.000 1.180 134 V CB 0.789 32.683 31.823 0.119 0.000 0.932 134 V HN 0.728 nan 8.190 nan 0.000 0.483 135 C N 0.159 119.518 119.300 0.099 0.000 3.090 135 C HA 0.795 5.254 4.460 -0.000 0.000 0.305 135 C C -0.867 174.074 174.990 -0.081 0.000 1.292 135 C CA 0.062 59.075 59.018 -0.010 0.000 1.482 135 C CB 1.417 29.171 27.740 0.023 0.000 1.897 135 C HN 0.578 nan 8.230 nan 0.000 0.469 136 S N 2.439 118.006 115.700 -0.222 0.000 2.543 136 S HA 0.925 5.394 4.470 -0.000 0.000 0.273 136 S C -0.885 173.526 174.600 -0.315 0.000 1.152 136 S CA 0.176 58.197 58.200 -0.300 0.000 0.910 136 S CB 1.262 64.328 63.200 -0.222 0.000 1.105 136 S HN 2.479 nan 8.310 nan 0.000 0.465 137 A N 1.313 123.945 122.820 -0.313 0.000 2.540 137 A HA 0.773 5.092 4.320 -0.000 0.000 0.291 137 A C -1.602 175.908 177.584 -0.123 0.000 1.083 137 A CA -0.688 51.232 52.037 -0.194 0.000 0.650 137 A CB 1.195 20.097 19.000 -0.164 0.000 1.292 137 A HN 0.918 nan 8.150 nan 0.000 0.435 138 E N 1.435 121.612 120.200 -0.037 0.000 2.101 138 E HA 0.453 4.803 4.350 -0.000 0.000 0.260 138 E C -0.995 175.673 176.600 0.113 0.000 0.897 138 E CA -0.550 55.867 56.400 0.028 0.000 0.744 138 E CB 0.435 30.143 29.700 0.014 0.000 1.140 138 E HN 0.482 nan 8.360 nan 0.000 0.419 139 I N 5.904 126.583 120.570 0.181 0.000 2.395 139 I HA 0.252 4.422 4.170 -0.000 0.000 0.289 139 I C 0.310 176.644 176.117 0.362 0.000 1.023 139 I CA -0.474 61.008 61.300 0.303 0.000 1.350 139 I CB 0.777 38.906 38.000 0.214 0.000 1.409 139 I HN 0.537 nan 8.210 nan 0.000 0.507 140 I N 6.006 126.774 120.570 0.330 0.000 2.420 140 I HA 0.318 4.488 4.170 -0.000 0.000 0.282 140 I C -0.294 176.000 176.117 0.295 0.000 1.019 140 I CA -0.252 61.211 61.300 0.271 0.000 1.130 140 I CB 1.367 39.438 38.000 0.117 0.000 1.262 140 I HN 0.486 nan 8.210 nan 0.000 0.454 141 C N 4.169 123.727 119.300 0.430 0.000 2.349 141 C HA 0.860 5.319 4.460 -0.000 0.000 0.361 141 C C 0.724 175.952 174.990 0.397 0.000 1.189 141 C CA -0.466 58.798 59.018 0.410 0.000 2.155 141 C CB 1.409 29.445 27.740 0.493 0.000 2.336 141 C HN 0.817 nan 8.230 nan 0.000 0.540 142 A N 1.059 124.074 122.820 0.324 0.000 2.893 142 A HA 0.463 4.783 4.320 -0.000 0.000 0.333 142 A C -0.204 177.480 177.584 0.167 0.000 1.152 142 A CA -0.243 51.960 52.037 0.277 0.000 0.782 142 A CB -0.041 19.107 19.000 0.246 0.000 1.108 142 A HN 0.923 nan 8.150 nan 0.000 0.469 143 E N 2.369 122.570 120.200 0.002 0.000 3.025 143 E HA -0.026 4.324 4.350 -0.000 0.000 0.248 143 E C 0.001 176.560 176.600 -0.069 0.000 0.938 143 E CA 0.956 57.193 56.400 -0.272 0.000 0.958 143 E CB 0.235 29.671 29.700 -0.441 0.000 0.898 143 E HN 0.648 nan 8.360 nan 0.000 0.537 144 R N 2.897 123.363 120.500 -0.056 0.000 2.909 144 R HA 0.416 4.756 4.340 -0.000 0.000 0.262 144 R C -1.061 175.230 176.300 -0.015 0.000 1.095 144 R CA -1.009 55.078 56.100 -0.022 0.000 0.965 144 R CB 1.370 31.652 30.300 -0.030 0.000 1.300 144 R HN 0.577 nan 8.270 nan 0.000 0.442 145 K N 0.930 121.317 120.400 -0.023 0.000 2.443 145 K HA 0.429 4.749 4.320 -0.000 0.000 0.252 145 K C -0.406 176.173 176.600 -0.036 0.000 0.933 145 K CA -0.746 55.532 56.287 -0.015 0.000 0.792 145 K CB 1.642 34.136 32.500 -0.010 0.000 1.185 145 K HN 0.354 nan 8.250 nan 0.000 0.425 146 L N 0.000 121.203 121.223 -0.033 0.000 2.949 146 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 146 L CA 0.000 54.811 54.840 -0.049 0.000 0.813 146 L CB 0.000 42.033 42.059 -0.043 0.000 0.961 146 L HN 0.000 nan 8.230 nan 0.000 0.502