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 2qww_1_A DATA FIRST_RESID 5 DATA SEQUENCE NTDTENISEL LKTYWSIQRI SAGYADQNAA SLGLTIQQLA XINVIYSTPG DATA SEQUENCE ISVADLTKRL IITGSSAAAN VDGLISLGLV VKLNKXXPND SXDLTLKLSK DATA SEQUENCE KGEDLSKRST ANAFXYKAXX KVFENLTENE IEELIRLNKK VETLLKKS 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 5 N HA 0.000 nan 4.740 nan 0.000 0.220 5 N C 0.000 175.506 175.510 -0.006 0.000 1.280 5 N CA 0.000 53.045 53.050 -0.008 0.000 0.885 5 N CB 0.000 38.481 38.487 -0.010 0.000 1.341 6 T N -0.573 113.977 114.554 -0.006 0.000 2.882 6 T HA 0.167 4.519 4.350 0.002 0.000 0.287 6 T C 0.608 175.305 174.700 -0.005 0.000 1.014 6 T CA 0.036 62.133 62.100 -0.005 0.000 1.049 6 T CB 0.467 69.332 68.868 -0.005 0.000 1.001 6 T HN 0.341 nan 8.240 nan 0.000 0.525 7 D N 1.617 122.015 120.400 -0.003 0.000 2.158 7 D HA -0.075 4.567 4.640 0.002 0.000 0.197 7 D C 2.114 178.413 176.300 -0.002 0.000 0.995 7 D CA 1.593 55.592 54.000 -0.002 0.000 0.846 7 D CB -0.317 40.484 40.800 0.001 0.000 0.941 7 D HN 0.621 nan 8.370 nan 0.000 0.456 8 T N 0.016 114.568 114.554 -0.002 0.000 2.759 8 T HA -0.187 4.164 4.350 0.002 0.000 0.269 8 T C 1.756 176.452 174.700 -0.007 0.000 1.042 8 T CA 1.471 63.569 62.100 -0.003 0.000 1.140 8 T CB -0.151 68.714 68.868 -0.004 0.000 0.864 8 T HN 0.120 nan 8.240 nan 0.000 0.455 9 E N 1.531 121.726 120.200 -0.009 0.000 2.107 9 E HA -0.067 4.284 4.350 0.002 0.000 0.191 9 E C 2.059 178.650 176.600 -0.014 0.000 0.982 9 E CA 0.990 57.383 56.400 -0.012 0.000 0.809 9 E CB -0.338 29.355 29.700 -0.011 0.000 0.756 9 E HN 0.292 nan 8.360 nan 0.000 0.459 10 N N 0.180 118.873 118.700 -0.012 0.000 2.188 10 N HA -0.082 4.659 4.740 0.002 0.000 0.184 10 N C 1.915 177.414 175.510 -0.018 0.000 1.018 10 N CA 1.126 54.166 53.050 -0.017 0.000 0.858 10 N CB -0.156 38.323 38.487 -0.014 0.000 0.989 10 N HN 0.289 nan 8.380 nan 0.000 0.426 11 I N 0.816 121.381 120.570 -0.007 0.000 2.179 11 I HA -0.237 3.934 4.170 0.002 0.000 0.242 11 I C 2.066 178.182 176.117 -0.001 0.000 1.088 11 I CA 0.860 62.162 61.300 0.003 0.000 1.357 11 I CB -0.245 37.763 38.000 0.013 0.000 1.051 11 I HN 0.024 nan 8.210 nan 0.000 0.409 12 S N 0.249 115.945 115.700 -0.007 0.000 2.359 12 S HA -0.270 4.201 4.470 0.002 0.000 0.224 12 S C 1.903 176.493 174.600 -0.017 0.000 1.035 12 S CA 1.799 59.992 58.200 -0.013 0.000 1.018 12 S CB -0.340 62.848 63.200 -0.020 0.000 0.876 12 S HN 0.418 nan 8.310 nan 0.000 0.448 13 E N 1.214 121.399 120.200 -0.025 0.000 2.058 13 E HA -0.132 4.219 4.350 0.002 0.000 0.194 13 E C 1.930 178.494 176.600 -0.060 0.000 0.997 13 E CA 0.862 57.242 56.400 -0.033 0.000 0.801 13 E CB -0.464 29.215 29.700 -0.035 0.000 0.746 13 E HN 0.342 nan 8.360 nan 0.000 0.450 14 L N 0.092 121.262 121.223 -0.088 0.000 2.017 14 L HA -0.083 4.259 4.340 0.002 0.000 0.208 14 L C 2.197 178.967 176.870 -0.167 0.000 1.073 14 L CA 1.659 56.376 54.840 -0.205 0.000 0.745 14 L CB -0.543 41.405 42.059 -0.186 0.000 0.894 14 L HN 0.272 nan 8.230 nan 0.000 0.432 15 L N -0.963 120.264 121.223 0.005 0.000 2.046 15 L HA -0.258 4.084 4.340 0.002 0.000 0.208 15 L C 2.661 179.632 176.870 0.168 0.000 1.077 15 L CA 1.395 56.318 54.840 0.139 0.000 0.747 15 L CB -0.794 41.331 42.059 0.109 0.000 0.896 15 L HN 0.081 nan 8.230 nan 0.000 0.432 16 K N -0.811 119.640 120.400 0.085 0.000 2.097 16 K HA -0.115 4.207 4.320 0.002 0.000 0.206 16 K C 2.170 178.891 176.600 0.203 0.000 1.049 16 K CA 1.635 57.994 56.287 0.120 0.000 0.933 16 K CB -0.899 31.622 32.500 0.035 0.000 0.717 16 K HN 0.495 nan 8.250 nan 0.000 0.442 17 T N 0.175 114.781 114.554 0.086 0.000 2.770 17 T HA -0.072 4.279 4.350 0.002 0.000 0.263 17 T C 1.693 176.478 174.700 0.142 0.000 1.039 17 T CA 1.426 63.561 62.100 0.060 0.000 1.142 17 T CB -0.414 68.410 68.868 -0.074 0.000 0.868 17 T HN 0.272 nan 8.240 nan 0.000 0.435 18 Y N -0.075 120.297 120.300 0.120 0.000 2.165 18 Y HA -0.121 4.431 4.550 0.003 0.000 0.286 18 Y C 2.207 178.180 175.900 0.123 0.000 1.155 18 Y CA 0.258 58.419 58.100 0.102 0.000 1.164 18 Y CB -0.937 37.580 38.460 0.095 0.000 0.978 18 Y HN 0.354 nan 8.280 nan 0.000 0.513 19 W N 0.172 121.580 121.300 0.180 0.000 2.358 19 W HA -0.239 4.421 4.660 0.001 0.000 0.303 19 W C 2.852 179.416 176.519 0.076 0.000 1.208 19 W CA 2.482 59.887 57.345 0.101 0.000 1.274 19 W CB -0.611 28.892 29.460 0.071 0.000 1.138 19 W HN -0.005 nan 8.180 nan 0.000 0.515 20 S N 0.102 115.953 115.700 0.252 0.000 2.368 20 S HA -0.207 4.265 4.470 0.002 0.000 0.225 20 S C 1.877 176.440 174.600 -0.062 0.000 1.030 20 S CA 1.800 60.035 58.200 0.058 0.000 0.999 20 S CB -0.547 62.778 63.200 0.207 0.000 0.844 20 S HN 0.332 nan 8.310 nan 0.000 0.459 21 I N 1.147 121.732 120.570 0.025 0.000 2.315 21 I HA -0.141 4.030 4.170 0.002 0.000 0.248 21 I C 2.755 178.850 176.117 -0.036 0.000 1.117 21 I CA 1.335 62.651 61.300 0.027 0.000 1.404 21 I CB -0.338 37.722 38.000 0.099 0.000 1.071 21 I HN 0.378 nan 8.210 nan 0.000 0.419 22 Q N 1.345 121.088 119.800 -0.095 0.000 2.119 22 Q HA -0.202 4.140 4.340 0.002 0.000 0.201 22 Q C 2.204 178.059 176.000 -0.242 0.000 0.972 22 Q CA 1.557 57.270 55.803 -0.150 0.000 0.847 22 Q CB -0.279 28.362 28.738 -0.161 0.000 0.903 22 Q HN 0.297 nan 8.270 nan 0.000 0.433 23 R N -0.413 119.839 120.500 -0.414 0.000 2.081 23 R HA -0.075 4.266 4.340 0.002 0.000 0.235 23 R C 2.085 178.250 176.300 -0.225 0.000 1.131 23 R CA 1.560 57.397 56.100 -0.438 0.000 0.960 23 R CB -0.278 29.600 30.300 -0.702 0.000 0.856 23 R HN 0.396 nan 8.270 nan 0.000 0.436 24 I N 0.284 120.769 120.570 -0.141 0.000 2.353 24 I HA -0.197 3.974 4.170 0.002 0.000 0.248 24 I C 2.119 178.260 176.117 0.039 0.000 1.119 24 I CA 1.030 62.298 61.300 -0.053 0.000 1.417 24 I CB -0.075 37.945 38.000 0.033 0.000 1.078 24 I HN 0.147 nan 8.210 nan 0.000 0.421 25 S N 0.836 116.567 115.700 0.052 0.000 2.399 25 S HA -0.132 4.340 4.470 0.002 0.000 0.231 25 S C 2.255 176.890 174.600 0.058 0.000 1.022 25 S CA 1.204 59.469 58.200 0.109 0.000 0.983 25 S CB -0.300 62.919 63.200 0.031 0.000 0.803 25 S HN 0.533 nan 8.310 nan 0.000 0.480 26 A N 1.596 124.395 122.820 -0.036 0.000 1.902 26 A HA 0.064 4.385 4.320 0.002 0.000 0.217 26 A C 2.331 179.873 177.584 -0.070 0.000 1.181 26 A CA 1.687 53.690 52.037 -0.057 0.000 0.623 26 A CB -1.384 17.555 19.000 -0.101 0.000 0.818 26 A HN 0.515 nan 8.150 nan 0.000 0.443 27 G N -1.705 107.020 108.800 -0.125 0.000 2.418 27 G HA2 -0.207 3.755 3.960 0.002 0.000 0.217 27 G HA3 -0.207 3.755 3.960 0.002 0.000 0.217 27 G C 1.424 176.188 174.900 -0.226 0.000 1.158 27 G CA 1.186 46.161 45.100 -0.208 0.000 0.771 27 G HN 0.543 nan 8.290 nan 0.000 0.545 28 Y N 1.149 121.409 120.300 -0.066 0.000 2.314 28 Y HA 0.159 4.710 4.550 0.002 0.000 0.293 28 Y C 3.032 178.898 175.900 -0.057 0.000 1.129 28 Y CA 0.455 58.525 58.100 -0.050 0.000 1.201 28 Y CB -0.300 38.175 38.460 0.025 0.000 0.999 28 Y HN 0.263 nan 8.280 nan 0.000 0.541 29 A N 0.010 122.889 122.820 0.098 0.000 1.930 29 A HA -0.166 4.156 4.320 0.002 0.000 0.217 29 A C 1.853 179.425 177.584 -0.019 0.000 1.175 29 A CA 1.923 53.988 52.037 0.047 0.000 0.627 29 A CB -0.556 18.459 19.000 0.026 0.000 0.815 29 A HN 0.315 nan 8.150 nan 0.000 0.443 30 D N -0.268 120.093 120.400 -0.064 0.000 2.117 30 D HA -0.137 4.504 4.640 0.002 0.000 0.198 30 D C 2.186 178.391 176.300 -0.158 0.000 0.982 30 D CA 1.356 55.297 54.000 -0.098 0.000 0.828 30 D CB -0.450 40.284 40.800 -0.109 0.000 0.967 30 D HN 0.602 nan 8.370 nan 0.000 0.464 31 Q N 0.134 119.786 119.800 -0.247 0.000 2.084 31 Q HA -0.157 4.184 4.340 0.002 0.000 0.202 31 Q C 1.900 177.565 176.000 -0.557 0.000 0.978 31 Q CA 1.004 56.522 55.803 -0.476 0.000 0.844 31 Q CB -0.119 28.162 28.738 -0.762 0.000 0.898 31 Q HN 0.162 nan 8.270 nan 0.000 0.426 32 N N 0.589 119.099 118.700 -0.316 0.000 2.106 32 N HA -0.127 4.615 4.740 0.002 0.000 0.188 32 N C 1.593 177.109 175.510 0.010 0.000 1.029 32 N CA 1.523 54.572 53.050 -0.002 0.000 0.848 32 N CB -0.228 38.372 38.487 0.189 0.000 1.007 32 N HN 0.231 nan 8.380 nan 0.000 0.423 33 A N 0.582 123.386 122.820 -0.027 0.000 1.883 33 A HA -0.052 4.269 4.320 0.002 0.000 0.217 33 A C 2.379 179.946 177.584 -0.027 0.000 1.186 33 A CA 2.252 54.278 52.037 -0.018 0.000 0.624 33 A CB -1.409 17.575 19.000 -0.027 0.000 0.822 33 A HN 0.436 nan 8.150 nan 0.000 0.444 34 A N 0.264 123.046 122.820 -0.064 0.000 1.948 34 A HA -0.158 4.163 4.320 0.002 0.000 0.220 34 A C 2.488 180.058 177.584 -0.024 0.000 1.177 34 A CA 2.610 54.612 52.037 -0.059 0.000 0.636 34 A CB -1.031 17.910 19.000 -0.099 0.000 0.815 34 A HN 1.147 nan 8.150 nan 0.000 0.449 35 S N -0.593 115.106 115.700 -0.002 0.000 2.453 35 S HA 0.068 4.540 4.470 0.002 0.000 0.231 35 S C 1.480 176.124 174.600 0.073 0.000 1.005 35 S CA 1.148 59.401 58.200 0.088 0.000 0.949 35 S CB -0.437 62.928 63.200 0.275 0.000 0.774 35 S HN 0.447 nan 8.310 nan 0.000 0.510 36 L N 0.695 121.946 121.223 0.047 0.000 2.592 36 L HA 0.375 4.716 4.340 0.002 0.000 0.227 36 L C 1.851 178.727 176.870 0.011 0.000 1.127 36 L CA 0.328 55.185 54.840 0.028 0.000 0.884 36 L CB -0.439 41.633 42.059 0.022 0.000 1.065 36 L HN 0.558 nan 8.230 nan 0.000 0.457 37 G N 0.626 109.430 108.800 0.007 0.000 2.159 37 G HA2 -0.261 3.700 3.960 0.002 0.000 0.256 37 G HA3 -0.261 3.700 3.960 0.002 0.000 0.256 37 G C 0.042 174.939 174.900 -0.005 0.000 0.977 37 G CA 0.130 45.230 45.100 -0.000 0.000 0.652 37 G HN 0.240 nan 8.290 nan 0.000 0.531 38 L N 0.505 121.724 121.223 -0.007 0.000 2.323 38 L HA 0.742 5.083 4.340 0.002 0.000 0.265 38 L C 1.064 177.927 176.870 -0.013 0.000 1.012 38 L CA -0.648 54.187 54.840 -0.009 0.000 0.820 38 L CB 2.013 44.068 42.059 -0.007 0.000 1.334 38 L HN 0.286 nan 8.230 nan 0.000 0.427 39 T N -2.642 111.905 114.554 -0.012 0.000 2.849 39 T HA 0.280 4.632 4.350 0.002 0.000 0.284 39 T C 1.321 176.013 174.700 -0.012 0.000 1.004 39 T CA -0.746 61.345 62.100 -0.015 0.000 1.021 39 T CB 1.083 69.944 68.868 -0.012 0.000 1.013 39 T HN 0.338 nan 8.240 nan 0.000 0.527 40 I N 1.116 121.677 120.570 -0.015 0.000 2.335 40 I HA -0.157 4.014 4.170 0.002 0.000 0.251 40 I C 2.509 178.623 176.117 -0.005 0.000 1.129 40 I CA 1.555 62.848 61.300 -0.011 0.000 1.402 40 I CB -1.310 36.680 38.000 -0.016 0.000 1.069 40 I HN 0.718 nan 8.210 nan 0.000 0.424 41 Q N 0.140 119.938 119.800 -0.005 0.000 2.083 41 Q HA -0.152 4.189 4.340 0.002 0.000 0.198 41 Q C 2.192 178.192 176.000 0.001 0.000 0.969 41 Q CA 1.099 56.902 55.803 -0.001 0.000 0.838 41 Q CB -0.338 28.400 28.738 -0.001 0.000 0.900 41 Q HN 0.495 nan 8.270 nan 0.000 0.436 42 Q N 0.123 119.922 119.800 -0.001 0.000 2.096 42 Q HA -0.133 4.208 4.340 0.002 0.000 0.204 42 Q C 2.032 178.032 176.000 0.001 0.000 0.982 42 Q CA 1.139 56.942 55.803 -0.000 0.000 0.850 42 Q CB -0.138 28.599 28.738 -0.003 0.000 0.901 42 Q HN 0.379 nan 8.270 nan 0.000 0.422 43 L N 0.210 121.432 121.223 -0.001 0.000 2.093 43 L HA -0.054 4.287 4.340 0.002 0.000 0.208 43 L C 1.385 178.259 176.870 0.006 0.000 1.085 43 L CA 0.053 54.892 54.840 -0.001 0.000 0.755 43 L CB -0.513 41.544 42.059 -0.002 0.000 0.904 43 L HN 0.114 nan 8.230 nan 0.000 0.435 47 N N 1.887 120.618 118.700 0.051 0.000 2.188 47 N HA -0.043 4.698 4.740 0.002 0.000 0.184 47 N C 1.853 177.433 175.510 0.117 0.000 1.018 47 N CA 1.399 54.503 53.050 0.090 0.000 0.858 47 N CB 0.084 38.606 38.487 0.058 0.000 0.989 47 N HN 0.178 nan 8.380 nan 0.000 0.426 48 V N 1.924 121.883 119.914 0.074 0.000 2.295 48 V HA -0.152 3.970 4.120 0.002 0.000 0.246 48 V C 2.244 178.378 176.094 0.066 0.000 1.049 48 V CA 1.179 63.514 62.300 0.058 0.000 1.024 48 V CB -0.382 31.464 31.823 0.037 0.000 0.648 48 V HN 0.220 nan 8.190 nan 0.000 0.447 49 I N -1.189 119.426 120.570 0.076 0.000 2.394 49 I HA -0.251 3.920 4.170 0.002 0.000 0.251 49 I C 2.393 178.579 176.117 0.115 0.000 1.136 49 I CA 1.614 62.959 61.300 0.075 0.000 1.425 49 I CB -0.418 37.621 38.000 0.065 0.000 1.079 49 I HN 0.352 nan 8.210 nan 0.000 0.425 50 Y N 1.889 122.190 120.300 0.003 0.000 2.200 50 Y HA -0.259 4.292 4.550 0.002 0.000 0.290 50 Y C 2.826 178.728 175.900 0.002 0.000 1.137 50 Y CA 1.517 59.618 58.100 0.002 0.000 1.163 50 Y CB -0.363 38.099 38.460 0.003 0.000 0.988 50 Y HN 0.224 nan 8.280 nan 0.000 0.518 51 S N -2.491 113.196 115.700 -0.022 0.000 2.496 51 S HA 0.043 4.515 4.470 0.002 0.000 0.224 51 S C 0.660 175.210 174.600 -0.084 0.000 0.996 51 S CA 0.771 58.904 58.200 -0.111 0.000 0.927 51 S CB -0.366 62.821 63.200 -0.022 0.000 0.774 51 S HN 0.282 nan 8.310 nan 0.000 0.524 52 T N 4.104 118.633 114.554 -0.041 0.000 3.418 52 T HA 0.372 4.723 4.350 0.002 0.000 0.315 52 T C -3.096 171.594 174.700 -0.017 0.000 1.447 52 T CA -1.242 60.841 62.100 -0.029 0.000 1.641 52 T CB 1.376 70.238 68.868 -0.011 0.000 0.904 52 T HN 0.222 nan 8.240 nan 0.000 0.640 53 P HA 0.304 nan 4.420 nan 0.000 0.268 53 P C 1.040 178.335 177.300 -0.009 0.000 1.204 53 P CA 0.694 63.787 63.100 -0.013 0.000 0.768 53 P CB 0.700 32.385 31.700 -0.025 0.000 0.842 54 G N 2.676 111.476 108.800 0.001 0.000 2.157 54 G HA2 -0.260 3.701 3.960 0.002 0.000 0.248 54 G HA3 -0.260 3.701 3.960 0.002 0.000 0.248 54 G C 0.181 175.082 174.900 0.001 0.000 0.979 54 G CA -0.138 44.962 45.100 0.000 0.000 0.650 54 G HN 0.622 nan 8.290 nan 0.000 0.529 55 I N 2.132 122.704 120.570 0.003 0.000 2.892 55 I HA 0.400 4.571 4.170 0.002 0.000 0.287 55 I C 1.206 177.327 176.117 0.006 0.000 1.205 55 I CA 0.432 61.735 61.300 0.005 0.000 1.409 55 I CB 0.739 38.743 38.000 0.008 0.000 1.367 55 I HN 0.476 nan 8.210 nan 0.000 0.597 56 S N 5.190 120.893 115.700 0.005 0.000 2.616 56 S HA 0.236 4.707 4.470 0.002 0.000 0.277 56 S C 0.895 175.499 174.600 0.007 0.000 1.234 56 S CA -0.905 57.298 58.200 0.005 0.000 1.028 56 S CB 1.828 65.030 63.200 0.004 0.000 0.988 56 S HN 0.521 nan 8.310 nan 0.000 0.522 57 V N 2.357 122.275 119.914 0.007 0.000 2.392 57 V HA -0.178 3.943 4.120 0.002 0.000 0.249 57 V C 2.967 179.064 176.094 0.006 0.000 1.059 57 V CA 2.334 64.638 62.300 0.007 0.000 1.051 57 V CB -1.767 30.060 31.823 0.006 0.000 0.658 57 V HN 1.032 nan 8.190 nan 0.000 0.455 58 A N -0.018 122.805 122.820 0.005 0.000 1.908 58 A HA -0.276 4.045 4.320 0.002 0.000 0.218 58 A C 1.992 179.579 177.584 0.005 0.000 1.181 58 A CA 2.228 54.268 52.037 0.005 0.000 0.627 58 A CB -0.543 18.459 19.000 0.004 0.000 0.818 58 A HN 0.567 nan 8.150 nan 0.000 0.445 59 D N -0.929 119.474 120.400 0.005 0.000 2.289 59 D HA -0.015 4.626 4.640 0.002 0.000 0.207 59 D C 1.775 178.079 176.300 0.007 0.000 0.966 59 D CA 0.570 54.573 54.000 0.006 0.000 0.868 59 D CB -0.142 40.660 40.800 0.005 0.000 0.943 59 D HN 0.341 nan 8.370 nan 0.000 0.514 60 L N 1.364 122.592 121.223 0.008 0.000 2.027 60 L HA -0.144 4.197 4.340 0.002 0.000 0.206 60 L C 2.489 179.365 176.870 0.010 0.000 1.074 60 L CA 2.015 56.861 54.840 0.011 0.000 0.745 60 L CB -1.248 40.818 42.059 0.012 0.000 0.898 60 L HN 0.091 nan 8.230 nan 0.000 0.433 61 T N -2.615 111.944 114.554 0.008 0.000 2.684 61 T HA -0.209 4.142 4.350 0.002 0.000 0.267 61 T C 2.073 176.778 174.700 0.007 0.000 1.036 61 T CA 2.320 64.424 62.100 0.007 0.000 1.148 61 T CB -0.865 68.007 68.868 0.006 0.000 0.863 61 T HN 0.373 nan 8.240 nan 0.000 0.436 62 K N 1.395 121.799 120.400 0.007 0.000 2.147 62 K HA 0.068 4.389 4.320 0.002 0.000 0.205 62 K C 2.423 179.028 176.600 0.008 0.000 1.049 62 K CA 1.488 57.779 56.287 0.007 0.000 0.936 62 K CB -0.921 31.582 32.500 0.006 0.000 0.722 62 K HN 0.645 nan 8.250 nan 0.000 0.446 63 R N -0.388 120.117 120.500 0.009 0.000 2.093 63 R HA 0.150 4.492 4.340 0.002 0.000 0.224 63 R C 2.180 178.486 176.300 0.011 0.000 1.101 63 R CA 0.956 57.062 56.100 0.010 0.000 0.979 63 R CB -0.220 30.086 30.300 0.011 0.000 0.877 63 R HN 0.441 nan 8.270 nan 0.000 0.441 64 L N 0.727 121.957 121.223 0.011 0.000 2.492 64 L HA 0.126 4.467 4.340 0.002 0.000 0.223 64 L C 0.511 177.387 176.870 0.009 0.000 1.132 64 L CA 0.159 55.005 54.840 0.011 0.000 0.850 64 L CB -0.035 42.030 42.059 0.010 0.000 0.966 64 L HN 0.218 nan 8.230 nan 0.000 0.454 65 I N 1.108 121.683 120.570 0.009 0.000 6.835 65 I HA -0.256 3.915 4.170 0.002 0.000 0.126 65 I C -0.175 175.947 176.117 0.008 0.000 1.824 65 I CA 0.370 61.675 61.300 0.008 0.000 2.065 65 I CB -1.795 36.210 38.000 0.009 0.000 3.539 65 I HN 0.274 nan 8.210 nan 0.000 0.178 66 I N -2.387 118.187 120.570 0.007 0.000 3.145 66 I HA 0.699 4.871 4.170 0.002 0.000 0.313 66 I C 0.683 176.804 176.117 0.005 0.000 1.122 66 I CA -0.851 60.452 61.300 0.006 0.000 0.987 66 I CB 1.896 39.899 38.000 0.006 0.000 1.236 66 I HN -0.003 nan 8.210 nan 0.000 0.453 67 T N 1.297 115.854 114.554 0.005 0.000 2.802 67 T HA 0.182 4.533 4.350 0.002 0.000 0.305 67 T C 1.217 175.920 174.700 0.004 0.000 1.053 67 T CA 0.104 62.206 62.100 0.004 0.000 1.058 67 T CB 0.996 69.866 68.868 0.004 0.000 0.988 67 T HN 0.919 nan 8.240 nan 0.000 0.539 68 G N 0.005 108.808 108.800 0.004 0.000 2.403 68 G HA2 0.013 3.974 3.960 0.002 0.000 0.216 68 G HA3 0.013 3.974 3.960 0.002 0.000 0.216 68 G C 1.972 176.874 174.900 0.004 0.000 1.154 68 G CA 0.736 45.838 45.100 0.004 0.000 0.784 68 G HN 0.858 nan 8.290 nan 0.000 0.538 69 S N 1.351 117.053 115.700 0.003 0.000 2.368 69 S HA -0.073 4.399 4.470 0.002 0.000 0.224 69 S C 2.499 177.100 174.600 0.003 0.000 1.029 69 S CA 2.259 60.461 58.200 0.003 0.000 0.988 69 S CB -0.567 62.634 63.200 0.002 0.000 0.838 69 S HN 0.571 nan 8.310 nan 0.000 0.462 70 S N 1.411 117.113 115.700 0.003 0.000 2.368 70 S HA 0.223 4.695 4.470 0.002 0.000 0.224 70 S C 2.240 176.842 174.600 0.003 0.000 1.029 70 S CA 1.175 59.376 58.200 0.003 0.000 0.988 70 S CB -0.737 62.465 63.200 0.003 0.000 0.838 70 S HN 0.844 nan 8.310 nan 0.000 0.462 71 A N 2.286 125.108 122.820 0.004 0.000 1.908 71 A HA 0.217 4.538 4.320 0.002 0.000 0.218 71 A C 2.523 180.110 177.584 0.005 0.000 1.181 71 A CA 1.922 53.962 52.037 0.005 0.000 0.627 71 A CB -1.468 17.535 19.000 0.006 0.000 0.818 71 A HN 0.869 nan 8.150 nan 0.000 0.445 72 A N -0.427 122.396 122.820 0.004 0.000 1.930 72 A HA 0.243 4.564 4.320 0.002 0.000 0.217 72 A C 2.462 180.049 177.584 0.004 0.000 1.175 72 A CA 1.868 53.908 52.037 0.004 0.000 0.627 72 A CB -0.851 18.151 19.000 0.004 0.000 0.815 72 A HN 0.973 nan 8.150 nan 0.000 0.443 73 A N 0.437 123.259 122.820 0.003 0.000 1.873 73 A HA -0.154 4.167 4.320 0.002 0.000 0.215 73 A C 1.881 179.466 177.584 0.002 0.000 1.186 73 A CA 1.803 53.842 52.037 0.002 0.000 0.616 73 A CB -0.665 18.336 19.000 0.002 0.000 0.823 73 A HN 0.514 nan 8.150 nan 0.000 0.442 74 N N 0.131 118.833 118.700 0.003 0.000 2.149 74 N HA -0.124 4.617 4.740 0.002 0.000 0.188 74 N C 1.529 177.042 175.510 0.004 0.000 1.019 74 N CA 1.495 54.547 53.050 0.003 0.000 0.857 74 N CB -0.544 37.945 38.487 0.004 0.000 0.997 74 N HN 0.234 nan 8.380 nan 0.000 0.426 75 V N 0.985 120.902 119.914 0.005 0.000 2.295 75 V HA -0.189 3.932 4.120 0.002 0.000 0.246 75 V C 2.017 178.115 176.094 0.005 0.000 1.049 75 V CA 1.630 63.934 62.300 0.007 0.000 1.024 75 V CB -0.475 31.353 31.823 0.007 0.000 0.648 75 V HN 0.309 nan 8.190 nan 0.000 0.447 76 D N 0.251 120.653 120.400 0.004 0.000 2.144 76 D HA -0.109 4.532 4.640 0.002 0.000 0.199 76 D C 2.168 178.470 176.300 0.003 0.000 0.984 76 D CA 1.482 55.484 54.000 0.004 0.000 0.834 76 D CB -0.203 40.598 40.800 0.003 0.000 0.955 76 D HN 0.427 nan 8.370 nan 0.000 0.465 77 G N 0.801 109.602 108.800 0.002 0.000 2.421 77 G HA2 -0.197 3.764 3.960 0.002 0.000 0.216 77 G HA3 -0.197 3.764 3.960 0.002 0.000 0.216 77 G C 1.912 176.813 174.900 0.002 0.000 1.171 77 G CA 0.401 45.502 45.100 0.002 0.000 0.775 77 G HN 0.326 nan 8.290 nan 0.000 0.543 78 L N 0.028 121.253 121.223 0.003 0.000 2.201 78 L HA 0.049 4.390 4.340 0.002 0.000 0.212 78 L C 2.766 179.638 176.870 0.004 0.000 1.105 78 L CA 0.413 55.255 54.840 0.004 0.000 0.775 78 L CB -0.294 41.769 42.059 0.006 0.000 0.913 78 L HN 0.220 nan 8.230 nan 0.000 0.440 79 I N -0.961 119.612 120.570 0.005 0.000 2.286 79 I HA -0.210 3.961 4.170 0.002 0.000 0.245 79 I C 2.560 178.679 176.117 0.003 0.000 1.104 79 I CA 0.834 62.137 61.300 0.005 0.000 1.397 79 I CB -0.148 37.855 38.000 0.005 0.000 1.072 79 I HN 0.133 nan 8.210 nan 0.000 0.417 80 S N 1.037 116.739 115.700 0.003 0.000 2.370 80 S HA -0.109 4.362 4.470 0.002 0.000 0.226 80 S C 1.825 176.426 174.600 0.001 0.000 1.033 80 S CA 1.235 59.436 58.200 0.002 0.000 1.011 80 S CB -0.338 62.863 63.200 0.001 0.000 0.852 80 S HN 0.368 nan 8.310 nan 0.000 0.457 81 L N 0.949 122.172 121.223 0.001 0.000 2.610 81 L HA 0.150 4.492 4.340 0.002 0.000 0.232 81 L C 1.681 178.551 176.870 -0.000 0.000 1.149 81 L CA 0.348 55.187 54.840 -0.000 0.000 0.872 81 L CB -0.834 41.224 42.059 -0.001 0.000 0.992 81 L HN 0.518 nan 8.230 nan 0.000 0.447 82 G N 0.173 108.974 108.800 0.001 0.000 2.153 82 G HA2 -0.300 3.661 3.960 0.002 0.000 0.252 82 G HA3 -0.300 3.661 3.960 0.002 0.000 0.252 82 G C 0.766 175.668 174.900 0.003 0.000 0.994 82 G CA 0.477 45.578 45.100 0.002 0.000 0.698 82 G HN 0.393 nan 8.290 nan 0.000 0.521 83 L N -0.660 120.564 121.223 0.003 0.000 2.375 83 L HA 0.336 4.678 4.340 0.002 0.000 0.215 83 L C 1.372 178.248 176.870 0.011 0.000 1.108 83 L CA 0.966 55.807 54.840 0.003 0.000 0.830 83 L CB 0.019 42.077 42.059 -0.002 0.000 0.959 83 L HN 0.460 nan 8.230 nan 0.000 0.457 84 V N -2.182 117.739 119.914 0.012 0.000 2.962 84 V HA 0.765 4.887 4.120 0.002 0.000 0.313 84 V C -0.502 175.601 176.094 0.015 0.000 1.099 84 V CA -0.916 61.395 62.300 0.018 0.000 0.971 84 V CB 2.069 33.904 31.823 0.018 0.000 1.028 84 V HN -0.120 nan 8.190 nan 0.000 0.430 85 V N 0.346 120.270 119.914 0.017 0.000 2.656 85 V HA 0.680 4.802 4.120 0.002 0.000 0.307 85 V C -0.337 175.765 176.094 0.012 0.000 1.051 85 V CA -0.929 61.379 62.300 0.013 0.000 0.893 85 V CB 1.480 33.311 31.823 0.013 0.000 0.999 85 V HN 1.023 nan 8.190 nan 0.000 0.426 86 K N 3.604 124.010 120.400 0.009 0.000 2.270 86 K HA 0.469 4.790 4.320 0.002 0.000 0.276 86 K C 0.446 177.050 176.600 0.007 0.000 1.023 86 K CA -0.321 55.971 56.287 0.008 0.000 0.955 86 K CB 1.494 33.998 32.500 0.006 0.000 0.975 86 K HN 0.696 nan 8.250 nan 0.000 0.471 87 L N 1.388 122.616 121.223 0.007 0.000 2.591 87 L HA 0.005 4.346 4.340 0.002 0.000 0.228 87 L C 0.494 177.367 176.870 0.004 0.000 1.133 87 L CA 0.050 54.893 54.840 0.006 0.000 0.880 87 L CB -0.547 41.515 42.059 0.005 0.000 1.033 87 L HN 0.825 nan 8.230 nan 0.000 0.450 88 N N -0.207 118.496 118.700 0.004 0.000 2.616 88 N HA 0.539 5.280 4.740 0.002 0.000 0.281 88 N C -0.379 175.133 175.510 0.003 0.000 1.145 88 N CA 0.024 53.076 53.050 0.003 0.000 0.919 88 N CB 0.867 39.356 38.487 0.003 0.000 1.509 88 N HN 0.025 nan 8.380 nan 0.000 0.537 93 N N 0.801 119.502 118.700 0.003 0.000 2.289 93 N HA -0.061 4.680 4.740 0.002 0.000 0.184 93 N C 1.310 176.823 175.510 0.004 0.000 1.016 93 N CA 1.845 54.897 53.050 0.004 0.000 0.872 93 N CB -0.048 38.441 38.487 0.003 0.000 0.973 93 N HN 0.780 nan 8.380 nan 0.000 0.433 94 D N -0.690 119.712 120.400 0.003 0.000 2.340 94 D HA 0.153 4.794 4.640 0.002 0.000 0.217 94 D C 0.879 177.181 176.300 0.003 0.000 1.081 94 D CA 0.024 54.026 54.000 0.003 0.000 0.842 94 D CB -0.025 nan 40.800 nan 0.000 0.934 94 D HN 0.197 nan 8.370 nan 0.000 0.511 98 L N 2.874 124.099 121.223 0.004 0.000 2.453 98 L HA 0.511 4.852 4.340 0.002 0.000 0.272 98 L C 0.434 177.308 176.870 0.005 0.000 1.182 98 L CA 0.785 55.628 54.840 0.005 0.000 0.858 98 L CB 0.766 42.828 42.059 0.005 0.000 1.120 98 L HN 0.288 nan 8.230 nan 0.000 0.474 99 T N 3.900 118.458 114.554 0.005 0.000 2.888 99 T HA 0.761 5.112 4.350 0.002 0.000 0.284 99 T C -0.416 174.289 174.700 0.008 0.000 1.017 99 T CA -0.869 61.234 62.100 0.006 0.000 1.022 99 T CB 1.230 70.100 68.868 0.004 0.000 1.013 99 T HN 0.528 nan 8.240 nan 0.000 0.465 100 L N 1.692 122.921 121.223 0.010 0.000 2.409 100 L HA 0.730 5.071 4.340 0.002 0.000 0.262 100 L C -0.422 176.460 176.870 0.019 0.000 0.992 100 L CA -1.196 53.653 54.840 0.015 0.000 0.817 100 L CB 2.489 44.559 42.059 0.017 0.000 1.350 100 L HN 0.891 nan 8.230 nan 0.000 0.411 101 K N 1.578 121.992 120.400 0.023 0.000 2.443 101 K HA 0.716 5.037 4.320 0.002 0.000 0.251 101 K C -1.408 175.218 176.600 0.044 0.000 0.972 101 K CA -0.935 55.372 56.287 0.033 0.000 0.833 101 K CB 2.188 34.703 32.500 0.025 0.000 1.317 101 K HN 0.423 nan 8.250 nan 0.000 0.441 102 L N 2.386 123.651 121.223 0.069 0.000 2.395 102 L HA 0.187 4.529 4.340 0.002 0.000 0.269 102 L C 0.762 177.665 176.870 0.055 0.000 1.133 102 L CA -0.539 54.343 54.840 0.069 0.000 0.812 102 L CB 1.430 43.554 42.059 0.110 0.000 1.125 102 L HN 0.967 nan 8.230 nan 0.000 0.452 103 S N 1.511 117.232 115.700 0.034 0.000 2.640 103 S HA 0.118 4.589 4.470 0.002 0.000 0.262 103 S C 0.856 175.472 174.600 0.026 0.000 1.232 103 S CA -0.546 57.669 58.200 0.025 0.000 0.988 103 S CB 1.185 64.394 63.200 0.014 0.000 1.034 103 S HN 0.589 nan 8.310 nan 0.000 0.569 104 K N 0.812 121.223 120.400 0.019 0.000 2.026 104 K HA -0.046 4.275 4.320 0.002 0.000 0.208 104 K C 2.023 178.621 176.600 -0.003 0.000 1.048 104 K CA 1.748 58.044 56.287 0.014 0.000 0.929 104 K CB -0.600 31.906 32.500 0.010 0.000 0.713 104 K HN 0.565 nan 8.250 nan 0.000 0.439 105 K N -0.076 120.320 120.400 -0.007 0.000 2.097 105 K HA -0.015 4.306 4.320 0.002 0.000 0.206 105 K C 1.925 178.508 176.600 -0.028 0.000 1.049 105 K CA 1.801 58.078 56.287 -0.017 0.000 0.933 105 K CB -0.966 31.527 32.500 -0.011 0.000 0.717 105 K HN 0.295 nan 8.250 nan 0.000 0.442 106 G N 0.403 109.191 108.800 -0.019 0.000 2.418 106 G HA2 -0.261 3.700 3.960 0.002 0.000 0.217 106 G HA3 -0.261 3.700 3.960 0.002 0.000 0.217 106 G C 1.299 176.151 174.900 -0.080 0.000 1.158 106 G CA 0.929 46.011 45.100 -0.030 0.000 0.771 106 G HN 0.474 nan 8.290 nan 0.000 0.545 107 E N 0.549 120.706 120.200 -0.072 0.000 2.051 107 E HA -0.110 4.241 4.350 0.002 0.000 0.192 107 E C 2.204 178.673 176.600 -0.219 0.000 0.991 107 E CA 1.090 57.383 56.400 -0.178 0.000 0.799 107 E CB -0.072 29.622 29.700 -0.010 0.000 0.748 107 E HN 0.280 nan 8.360 nan 0.000 0.449 108 D N 0.831 121.164 120.400 -0.113 0.000 2.104 108 D HA -0.170 4.471 4.640 0.002 0.000 0.194 108 D C 2.071 178.308 176.300 -0.105 0.000 0.994 108 D CA 1.029 54.972 54.000 -0.094 0.000 0.830 108 D CB -0.274 40.493 40.800 -0.055 0.000 0.959 108 D HN 0.173 nan 8.370 nan 0.000 0.452 109 L N 0.221 121.388 121.223 -0.093 0.000 2.156 109 L HA -0.085 4.256 4.340 0.002 0.000 0.208 109 L C 2.549 179.356 176.870 -0.105 0.000 1.095 109 L CA 0.623 55.417 54.840 -0.076 0.000 0.770 109 L CB -0.443 41.587 42.059 -0.050 0.000 0.914 109 L HN -0.017 nan 8.230 nan 0.000 0.439 110 S N 0.414 116.010 115.700 -0.174 0.000 2.353 110 S HA -0.231 4.240 4.470 0.002 0.000 0.222 110 S C 2.032 176.503 174.600 -0.215 0.000 1.035 110 S CA 1.640 59.703 58.200 -0.229 0.000 1.025 110 S CB -0.020 62.906 63.200 -0.456 0.000 0.902 110 S HN 0.329 nan 8.310 nan 0.000 0.440 111 K N 0.348 120.594 120.400 -0.257 0.000 2.063 111 K HA -0.071 4.251 4.320 0.002 0.000 0.208 111 K C 2.441 178.985 176.600 -0.095 0.000 1.048 111 K CA 1.556 57.743 56.287 -0.166 0.000 0.928 111 K CB -0.203 32.208 32.500 -0.149 0.000 0.713 111 K HN 0.327 nan 8.250 nan 0.000 0.442 112 R N 0.054 120.504 120.500 -0.083 0.000 2.189 112 R HA -0.039 4.303 4.340 0.002 0.000 0.223 112 R C 2.449 178.741 176.300 -0.014 0.000 1.092 112 R CA 0.976 57.045 56.100 -0.051 0.000 0.989 112 R CB -0.136 30.141 30.300 -0.039 0.000 0.876 112 R HN 0.094 nan 8.270 nan 0.000 0.457 113 S N 0.002 115.689 115.700 -0.021 0.000 2.387 113 S HA -0.103 4.368 4.470 0.002 0.000 0.226 113 S C 2.009 176.623 174.600 0.024 0.000 1.026 113 S CA 1.666 59.870 58.200 0.007 0.000 0.972 113 S CB -0.053 63.140 63.200 -0.010 0.000 0.814 113 S HN 0.528 nan 8.310 nan 0.000 0.477 114 T N -0.490 114.068 114.554 0.007 0.000 2.896 114 T HA 0.311 4.662 4.350 0.002 0.000 0.263 114 T C 1.044 175.787 174.700 0.071 0.000 1.050 114 T CA 0.745 62.866 62.100 0.035 0.000 1.140 114 T CB -0.470 68.415 68.868 0.027 0.000 0.877 114 T HN 0.346 nan 8.240 nan 0.000 0.457 115 A N 2.580 125.422 122.820 0.036 0.000 3.126 115 A HA 0.399 4.721 4.320 0.002 0.000 0.268 115 A C 0.407 178.008 177.584 0.029 0.000 1.605 115 A CA -0.676 51.374 52.037 0.021 0.000 1.305 115 A CB -1.005 17.917 19.000 -0.130 0.000 1.160 115 A HN 0.377 nan 8.150 nan 0.000 0.609 116 N N 1.916 120.721 118.700 0.176 0.000 2.412 116 N HA 0.130 4.872 4.740 0.002 0.000 0.279 116 N C 1.201 176.836 175.510 0.208 0.000 1.287 116 N CA 0.530 53.695 53.050 0.191 0.000 0.948 116 N CB 0.628 39.233 38.487 0.197 0.000 1.255 116 N HN 0.483 nan 8.380 nan 0.000 0.485 117 A N 4.680 127.519 122.820 0.032 0.000 2.024 117 A HA -0.082 4.240 4.320 0.002 0.000 0.220 117 A C 0.742 178.225 177.584 -0.167 0.000 1.164 117 A CA 0.817 52.767 52.037 -0.146 0.000 0.643 117 A CB -0.452 18.358 19.000 -0.316 0.000 0.806 117 A HN 0.606 nan 8.150 nan 0.000 0.451 121 K N 1.805 122.168 120.400 -0.062 0.000 2.063 121 K HA 0.292 4.613 4.320 0.002 0.000 0.208 121 K C 1.306 177.825 176.600 -0.135 0.000 1.048 121 K CA 1.341 57.570 56.287 -0.096 0.000 0.928 121 K CB -1.366 31.080 32.500 -0.090 0.000 0.713 121 K HN 0.492 nan 8.250 nan 0.000 0.442 126 V N 1.076 121.028 119.914 0.063 0.000 2.270 126 V HA -0.099 4.022 4.120 0.002 0.000 0.245 126 V C 1.962 178.202 176.094 0.244 0.000 1.043 126 V CA 2.264 64.643 62.300 0.132 0.000 1.014 126 V CB -0.645 31.257 31.823 0.131 0.000 0.645 126 V HN 0.358 nan 8.190 nan 0.000 0.447 127 F N 0.790 120.731 119.950 -0.016 0.000 2.202 127 F HA -0.154 4.374 4.527 0.002 0.000 0.301 127 F C 2.441 178.238 175.800 -0.006 0.000 1.082 127 F CA 1.248 59.241 58.000 -0.012 0.000 1.313 127 F CB -0.752 38.239 39.000 -0.015 0.000 1.024 127 F HN 0.301 nan 8.300 nan 0.000 0.495 128 E N -0.569 119.739 120.200 0.180 0.000 2.268 128 E HA -0.143 4.209 4.350 0.002 0.000 0.195 128 E C 1.142 177.778 176.600 0.060 0.000 0.995 128 E CA 0.639 57.096 56.400 0.095 0.000 0.836 128 E CB -0.210 29.532 29.700 0.069 0.000 0.763 128 E HN 0.481 nan 8.360 nan 0.000 0.491 129 N N 0.215 118.953 118.700 0.064 0.000 2.251 129 N HA 0.131 4.873 4.740 0.002 0.000 0.217 129 N C -0.442 175.079 175.510 0.018 0.000 1.124 129 N CA 0.148 53.221 53.050 0.038 0.000 0.843 129 N CB 0.859 39.370 38.487 0.041 0.000 1.024 129 N HN 0.030 nan 8.380 nan 0.000 0.501 130 L N 0.432 121.655 121.223 0.000 0.000 2.370 130 L HA 0.361 4.702 4.340 0.002 0.000 0.266 130 L C 0.627 177.453 176.870 -0.073 0.000 1.002 130 L CA -0.835 53.974 54.840 -0.052 0.000 0.818 130 L CB 2.010 44.000 42.059 -0.116 0.000 1.325 130 L HN -0.025 nan 8.230 nan 0.000 0.418 131 T N -2.553 111.956 114.554 -0.076 0.000 2.882 131 T HA 0.298 4.649 4.350 0.002 0.000 0.287 131 T C 1.158 175.797 174.700 -0.103 0.000 1.014 131 T CA 0.134 62.193 62.100 -0.068 0.000 1.049 131 T CB 1.500 70.338 68.868 -0.049 0.000 1.001 131 T HN 0.757 nan 8.240 nan 0.000 0.525 132 E N 1.668 121.820 120.200 -0.081 0.000 2.097 132 E HA -0.233 4.119 4.350 0.002 0.000 0.196 132 E C 1.956 178.500 176.600 -0.093 0.000 1.000 132 E CA 1.892 58.238 56.400 -0.090 0.000 0.804 132 E CB -1.177 28.492 29.700 -0.053 0.000 0.740 132 E HN 0.761 nan 8.360 nan 0.000 0.454 133 N N 0.323 118.982 118.700 -0.070 0.000 2.188 133 N HA -0.096 4.645 4.740 0.002 0.000 0.184 133 N C 1.846 177.311 175.510 -0.074 0.000 1.018 133 N CA 1.430 54.444 53.050 -0.060 0.000 0.858 133 N CB -0.237 38.226 38.487 -0.041 0.000 0.989 133 N HN 0.684 nan 8.380 nan 0.000 0.426 134 E N 0.422 120.569 120.200 -0.088 0.000 2.106 134 E HA -0.047 4.304 4.350 0.002 0.000 0.192 134 E C 1.936 178.452 176.600 -0.140 0.000 0.984 134 E CA 0.571 56.914 56.400 -0.095 0.000 0.806 134 E CB -0.058 29.588 29.700 -0.089 0.000 0.750 134 E HN 0.345 nan 8.360 nan 0.000 0.458 135 I N 1.177 121.613 120.570 -0.224 0.000 2.226 135 I HA -0.268 3.903 4.170 0.002 0.000 0.245 135 I C 2.899 178.900 176.117 -0.194 0.000 1.100 135 I CA 1.623 62.714 61.300 -0.349 0.000 1.374 135 I CB -0.553 37.100 38.000 -0.578 0.000 1.057 135 I HN 0.191 nan 8.210 nan 0.000 0.413 136 E N 0.815 120.939 120.200 -0.128 0.000 2.106 136 E HA -0.221 4.130 4.350 0.002 0.000 0.192 136 E C 1.980 178.554 176.600 -0.044 0.000 0.984 136 E CA 1.324 57.684 56.400 -0.067 0.000 0.806 136 E CB -0.519 29.152 29.700 -0.049 0.000 0.750 136 E HN 0.481 nan 8.360 nan 0.000 0.458 137 E N -0.295 119.877 120.200 -0.048 0.000 2.107 137 E HA -0.060 4.292 4.350 0.002 0.000 0.191 137 E C 2.233 178.823 176.600 -0.016 0.000 0.982 137 E CA 0.947 57.331 56.400 -0.027 0.000 0.809 137 E CB -0.347 29.336 29.700 -0.028 0.000 0.756 137 E HN 0.450 nan 8.360 nan 0.000 0.459 138 L N 0.982 122.187 121.223 -0.029 0.000 1.989 138 L HA -0.186 4.155 4.340 0.002 0.000 0.211 138 L C 2.146 179.032 176.870 0.026 0.000 1.071 138 L CA 1.453 56.292 54.840 -0.002 0.000 0.749 138 L CB -0.556 41.492 42.059 -0.018 0.000 0.890 138 L HN -0.008 nan 8.230 nan 0.000 0.431 139 I N -0.429 120.150 120.570 0.016 0.000 2.179 139 I HA -0.244 3.928 4.170 0.002 0.000 0.242 139 I C 2.768 178.903 176.117 0.030 0.000 1.088 139 I CA 1.515 62.836 61.300 0.035 0.000 1.357 139 I CB -0.648 37.373 38.000 0.035 0.000 1.051 139 I HN 0.294 nan 8.210 nan 0.000 0.409 140 R N 0.482 120.992 120.500 0.017 0.000 2.073 140 R HA -0.138 4.203 4.340 0.002 0.000 0.234 140 R C 2.279 178.594 176.300 0.025 0.000 1.134 140 R CA 1.500 57.610 56.100 0.017 0.000 0.952 140 R CB -0.290 30.015 30.300 0.007 0.000 0.850 140 R HN 0.285 nan 8.270 nan 0.000 0.433 141 L N 0.722 121.961 121.223 0.027 0.000 2.056 141 L HA -0.164 4.177 4.340 0.002 0.000 0.207 141 L C 2.225 179.133 176.870 0.064 0.000 1.078 141 L CA 1.035 55.898 54.840 0.038 0.000 0.749 141 L CB -0.622 41.455 42.059 0.030 0.000 0.901 141 L HN 0.271 nan 8.230 nan 0.000 0.433 142 N N 0.435 119.184 118.700 0.081 0.000 2.120 142 N HA -0.214 4.527 4.740 0.002 0.000 0.188 142 N C 1.846 177.395 175.510 0.065 0.000 1.024 142 N CA 1.251 54.369 53.050 0.113 0.000 0.852 142 N CB -0.128 38.436 38.487 0.129 0.000 1.003 142 N HN 0.169 nan 8.380 nan 0.000 0.424 143 K N 1.824 122.251 120.400 0.045 0.000 2.103 143 K HA -0.095 4.226 4.320 0.002 0.000 0.207 143 K C 1.900 178.517 176.600 0.027 0.000 1.048 143 K CA 1.254 57.559 56.287 0.028 0.000 0.930 143 K CB -0.112 32.404 32.500 0.025 0.000 0.716 143 K HN 0.066 nan 8.250 nan 0.000 0.444 144 K N -0.240 120.180 120.400 0.033 0.000 2.057 144 K HA -0.109 4.212 4.320 0.002 0.000 0.207 144 K C 1.768 178.390 176.600 0.036 0.000 1.049 144 K CA 1.512 57.817 56.287 0.030 0.000 0.931 144 K CB -0.045 32.473 32.500 0.030 0.000 0.714 144 K HN 0.013 nan 8.250 nan 0.000 0.440 145 V N 1.692 121.638 119.914 0.053 0.000 2.295 145 V HA -0.252 3.869 4.120 0.002 0.000 0.246 145 V C 2.401 178.517 176.094 0.036 0.000 1.049 145 V CA 2.242 64.581 62.300 0.065 0.000 1.024 145 V CB -0.547 31.353 31.823 0.128 0.000 0.648 145 V HN 0.500 nan 8.190 nan 0.000 0.447 146 E N 0.587 120.797 120.200 0.017 0.000 2.058 146 E HA -0.268 4.083 4.350 0.002 0.000 0.194 146 E C 2.299 178.901 176.600 0.003 0.000 0.997 146 E CA 2.199 58.596 56.400 -0.006 0.000 0.801 146 E CB -0.173 29.519 29.700 -0.014 0.000 0.746 146 E HN 0.805 nan 8.360 nan 0.000 0.450 147 T N -0.300 114.260 114.554 0.010 0.000 2.746 147 T HA -0.141 4.210 4.350 0.002 0.000 0.267 147 T C 2.107 176.814 174.700 0.012 0.000 1.039 147 T CA 1.251 63.357 62.100 0.010 0.000 1.142 147 T CB -0.496 68.379 68.868 0.012 0.000 0.866 147 T HN 0.152 nan 8.240 nan 0.000 0.444 148 L N 0.167 121.400 121.223 0.017 0.000 2.141 148 L HA 0.114 4.455 4.340 0.002 0.000 0.209 148 L C 2.772 179.653 176.870 0.017 0.000 1.094 148 L CA 0.783 55.634 54.840 0.018 0.000 0.763 148 L CB -0.588 41.485 42.059 0.023 0.000 0.908 148 L HN 0.236 nan 8.230 nan 0.000 0.437 149 L N -0.201 121.032 121.223 0.017 0.000 2.046 149 L HA -0.219 4.122 4.340 0.002 0.000 0.208 149 L C 2.424 179.299 176.870 0.008 0.000 1.077 149 L CA 1.413 56.261 54.840 0.014 0.000 0.747 149 L CB -0.372 41.691 42.059 0.008 0.000 0.896 149 L HN 0.195 nan 8.230 nan 0.000 0.432 150 K N -0.243 120.161 120.400 0.006 0.000 2.442 150 K HA -0.132 4.189 4.320 0.002 0.000 0.198 150 K C 1.904 178.507 176.600 0.006 0.000 1.042 150 K CA 0.760 57.050 56.287 0.004 0.000 0.958 150 K CB 0.090 32.591 32.500 0.002 0.000 0.766 150 K HN 0.315 nan 8.250 nan 0.000 0.474 151 K N 0.687 121.092 120.400 0.008 0.000 2.067 151 K HA 0.017 4.339 4.320 0.002 0.000 0.203 151 K C 1.546 178.151 176.600 0.008 0.000 1.048 151 K CA 0.692 56.984 56.287 0.008 0.000 0.954 151 K CB -0.041 32.464 32.500 0.009 0.000 0.737 151 K HN 0.113 nan 8.250 nan 0.000 0.444 152 S N 0.000 115.706 115.700 0.009 0.000 2.498 152 S HA 0.000 4.471 4.470 0.002 0.000 0.327 152 S CA 0.000 58.206 58.200 0.009 0.000 1.107 152 S CB 0.000 63.207 63.200 0.011 0.000 0.593 152 S HN 0.000 nan 8.310 nan 0.000 0.517