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 1hms_1_A DATA FIRST_RESID 1 DATA SEQUENCE VDAFLGTWKL VDSKNFDDYM KSLGVGFATR QVASMTKPTT IIEKNGDILT DATA SEQUENCE LKTHSTFKNT EISFKLGVEF DETTADDRKV KSIVTLDGGK LVHLQKWDGQ DATA SEQUENCE ETTLVRELID GKLILTLTHG TAVCTRTYEK E VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.248 176.094 0.257 0.000 1.182 1 V CA 0.000 62.456 62.300 0.259 0.000 1.235 1 V CB 0.000 31.912 31.823 0.148 0.000 1.184 2 D N 1.474 121.956 120.400 0.137 0.000 2.144 2 D HA -0.111 4.529 4.640 0.000 0.000 0.199 2 D C 1.947 178.303 176.300 0.093 0.000 0.984 2 D CA 1.587 55.646 54.000 0.097 0.000 0.834 2 D CB 0.127 40.958 40.800 0.052 0.000 0.955 2 D HN 0.562 nan 8.370 nan 0.000 0.465 3 A N 0.244 123.085 122.820 0.034 0.000 2.121 3 A HA -0.109 4.211 4.320 0.000 0.000 0.218 3 A C 1.670 179.239 177.584 -0.026 0.000 1.154 3 A CA 0.671 52.679 52.037 -0.048 0.000 0.679 3 A CB -0.702 18.209 19.000 -0.148 0.000 0.795 3 A HN 0.108 nan 8.150 nan 0.000 0.458 4 F N -0.091 119.954 119.950 0.158 0.000 2.615 4 F HA 0.232 4.759 4.527 0.001 0.000 0.297 4 F C 0.801 176.822 175.800 0.368 0.000 1.124 4 F CA 0.033 58.159 58.000 0.211 0.000 1.451 4 F CB -0.232 38.800 39.000 0.054 0.000 1.103 4 F HN 0.007 nan 8.300 nan 0.000 0.569 5 L N 0.049 121.490 121.223 0.364 0.000 2.426 5 L HA 0.485 4.825 4.340 0.000 0.000 0.271 5 L C 0.827 177.812 176.870 0.190 0.000 1.169 5 L CA 0.304 55.296 54.840 0.253 0.000 0.836 5 L CB -0.087 42.045 42.059 0.122 0.000 1.112 5 L HN 0.310 nan 8.230 nan 0.000 0.465 6 G N 1.735 110.608 108.800 0.122 0.000 2.293 6 G HA2 -0.022 3.938 3.960 0.000 0.000 0.282 6 G HA3 -0.022 3.938 3.960 0.000 0.000 0.282 6 G C -1.047 173.776 174.900 -0.128 0.000 1.299 6 G CA -0.819 44.221 45.100 -0.100 0.000 1.018 6 G HN 0.450 nan 8.290 nan 0.000 0.478 7 T N 0.742 115.101 114.554 -0.324 0.000 2.770 7 T HA 0.616 4.966 4.350 0.000 0.000 0.283 7 T C -1.154 173.352 174.700 -0.322 0.000 0.988 7 T CA 0.148 62.135 62.100 -0.188 0.000 0.957 7 T CB 0.899 69.707 68.868 -0.100 0.000 0.930 7 T HN 0.486 nan 8.240 nan 0.000 0.443 8 W N 1.989 123.317 121.300 0.047 0.000 2.819 8 W HA 0.584 5.244 4.660 -0.000 0.000 0.337 8 W C 0.021 176.688 176.519 0.246 0.000 1.077 8 W CA -0.948 56.471 57.345 0.124 0.000 1.226 8 W CB 1.598 31.091 29.460 0.055 0.000 1.419 8 W HN 0.239 nan 8.180 nan 0.000 0.502 9 K N 2.416 123.105 120.400 0.481 0.000 2.324 9 K HA 0.469 4.789 4.320 0.000 0.000 0.253 9 K C -1.116 175.549 176.600 0.107 0.000 0.932 9 K CA -1.338 55.134 56.287 0.308 0.000 0.799 9 K CB 2.635 35.223 32.500 0.146 0.000 1.154 9 K HN 0.378 nan 8.250 nan 0.000 0.425 10 L N 3.574 124.675 121.223 -0.203 0.000 2.453 10 L HA 0.020 4.360 4.340 0.000 0.000 0.272 10 L C 0.582 177.295 176.870 -0.262 0.000 1.182 10 L CA 0.525 54.988 54.840 -0.627 0.000 0.858 10 L CB 1.018 42.705 42.059 -0.620 0.000 1.120 10 L HN 0.609 nan 8.230 nan 0.000 0.474 11 V N -0.460 119.312 119.914 -0.237 0.000 3.485 11 V HA 0.524 4.644 4.120 0.000 0.000 0.280 11 V C -0.118 175.914 176.094 -0.102 0.000 1.495 11 V CA 0.351 62.586 62.300 -0.110 0.000 1.018 11 V CB 0.334 32.130 31.823 -0.044 0.000 0.818 11 V HN 0.820 nan 8.190 nan 0.000 0.436 12 D N -0.586 119.728 120.400 -0.143 0.000 2.609 12 D HA 0.657 5.298 4.640 0.000 0.000 0.239 12 D C -1.311 174.914 176.300 -0.124 0.000 1.229 12 D CA 0.174 54.117 54.000 -0.095 0.000 0.808 12 D CB 2.421 43.186 40.800 -0.058 0.000 1.448 12 D HN 0.223 nan 8.370 nan 0.000 0.433 13 S N 1.260 116.914 115.700 -0.078 0.000 2.566 13 S HA 0.565 5.035 4.470 0.000 0.000 0.273 13 S C -1.804 172.793 174.600 -0.005 0.000 1.157 13 S CA -0.775 57.380 58.200 -0.075 0.000 0.938 13 S CB 0.651 63.792 63.200 -0.098 0.000 1.087 13 S HN 0.346 nan 8.310 nan 0.000 0.474 14 K N 2.960 123.366 120.400 0.011 0.000 2.426 14 K HA 0.468 4.789 4.320 0.000 0.000 0.254 14 K C -0.539 176.113 176.600 0.088 0.000 0.936 14 K CA -0.890 55.424 56.287 0.045 0.000 0.801 14 K CB 1.237 33.753 32.500 0.028 0.000 1.139 14 K HN 0.708 nan 8.250 nan 0.000 0.424 15 N N 1.621 120.391 118.700 0.116 0.000 2.776 15 N HA -0.214 4.526 4.740 0.000 0.000 0.249 15 N C 0.186 175.842 175.510 0.244 0.000 1.111 15 N CA 0.525 53.663 53.050 0.146 0.000 0.711 15 N CB -1.373 37.184 38.487 0.117 0.000 1.065 15 N HN 0.584 nan 8.380 nan 0.000 0.556 16 F N 1.337 121.331 119.950 0.074 0.000 2.234 16 F HA -0.051 4.477 4.527 0.000 0.000 0.299 16 F C 2.096 177.985 175.800 0.148 0.000 1.087 16 F CA 1.594 59.662 58.000 0.113 0.000 1.340 16 F CB -0.155 38.894 39.000 0.082 0.000 1.031 16 F HN 0.116 nan 8.300 nan 0.000 0.500 17 D N -0.132 120.345 120.400 0.128 0.000 2.117 17 D HA -0.187 4.453 4.640 0.000 0.000 0.197 17 D C 1.785 178.098 176.300 0.022 0.000 0.987 17 D CA 1.634 55.636 54.000 0.005 0.000 0.829 17 D CB -0.156 40.667 40.800 0.037 0.000 0.961 17 D HN 0.171 nan 8.370 nan 0.000 0.460 18 D N -0.977 119.477 120.400 0.090 0.000 2.117 18 D HA -0.181 4.459 4.640 0.000 0.000 0.197 18 D C 1.684 178.054 176.300 0.118 0.000 0.987 18 D CA 0.714 54.770 54.000 0.093 0.000 0.829 18 D CB -0.477 40.393 40.800 0.117 0.000 0.961 18 D HN 0.353 nan 8.370 nan 0.000 0.460 19 Y N 1.023 121.353 120.300 0.050 0.000 2.145 19 Y HA -0.180 4.370 4.550 0.000 0.000 0.286 19 Y C 2.384 178.268 175.900 -0.027 0.000 1.145 19 Y CA 1.544 59.684 58.100 0.066 0.000 1.148 19 Y CB -0.234 38.318 38.460 0.153 0.000 0.981 19 Y HN -0.125 nan 8.280 nan 0.000 0.507 20 M N -0.134 119.372 119.600 -0.157 0.000 2.117 20 M HA -0.247 4.234 4.480 0.000 0.000 0.262 20 M C 2.149 178.335 176.300 -0.190 0.000 1.065 20 M CA 1.912 57.043 55.300 -0.282 0.000 1.114 20 M CB -0.347 32.033 32.600 -0.366 0.000 1.361 20 M HN 0.116 nan 8.290 nan 0.000 0.408 21 K N -0.330 120.010 120.400 -0.099 0.000 2.097 21 K HA -0.131 4.189 4.320 0.000 0.000 0.206 21 K C 2.228 178.806 176.600 -0.036 0.000 1.049 21 K CA 1.544 57.804 56.287 -0.046 0.000 0.933 21 K CB -0.273 32.224 32.500 -0.004 0.000 0.717 21 K HN 0.168 nan 8.250 nan 0.000 0.442 22 S N 0.877 116.560 115.700 -0.027 0.000 2.400 22 S HA -0.061 4.409 4.470 0.000 0.000 0.232 22 S C 1.659 176.274 174.600 0.025 0.000 1.025 22 S CA 0.946 59.187 58.200 0.068 0.000 0.993 22 S CB -0.055 63.255 63.200 0.182 0.000 0.808 22 S HN 0.219 nan 8.310 nan 0.000 0.478 23 L N 0.136 121.235 121.223 -0.206 0.000 2.558 23 L HA 0.247 4.588 4.340 0.000 0.000 0.225 23 L C 1.701 178.497 176.870 -0.123 0.000 1.128 23 L CA 0.533 55.197 54.840 -0.293 0.000 0.868 23 L CB -0.237 41.550 42.059 -0.455 0.000 1.006 23 L HN 0.564 nan 8.230 nan 0.000 0.454 24 G N -0.081 108.673 108.800 -0.078 0.000 2.144 24 G HA2 -0.228 3.733 3.960 0.000 0.000 0.218 24 G HA3 -0.228 3.733 3.960 0.000 0.000 0.218 24 G C 0.202 175.072 174.900 -0.051 0.000 0.988 24 G CA -0.083 44.995 45.100 -0.037 0.000 0.659 24 G HN 0.059 nan 8.290 nan 0.000 0.522 25 V N 1.117 120.979 119.914 -0.086 0.000 2.655 25 V HA 0.536 4.656 4.120 0.000 0.000 0.300 25 V C 1.572 177.637 176.094 -0.048 0.000 1.044 25 V CA 0.458 62.711 62.300 -0.079 0.000 1.095 25 V CB 1.150 32.907 31.823 -0.111 0.000 0.952 25 V HN 0.714 nan 8.190 nan 0.000 0.485 26 G N 2.704 111.470 108.800 -0.057 0.000 2.572 26 G HA2 0.302 4.262 3.960 0.000 0.000 0.261 26 G HA3 0.302 4.262 3.960 0.000 0.000 0.261 26 G C 0.487 175.342 174.900 -0.076 0.000 1.197 26 G CA -0.107 44.955 45.100 -0.064 0.000 0.870 26 G HN 0.812 nan 8.290 nan 0.000 0.548 27 F N 0.373 120.312 119.950 -0.018 0.000 2.161 27 F HA -0.009 4.518 4.527 0.000 0.000 0.300 27 F C 2.368 178.154 175.800 -0.025 0.000 1.089 27 F CA 1.419 59.405 58.000 -0.022 0.000 1.282 27 F CB -0.711 38.278 39.000 -0.018 0.000 1.010 27 F HN 0.363 nan 8.300 nan 0.000 0.485 28 A N 0.344 122.739 122.820 -0.707 0.000 1.930 28 A HA -0.082 4.238 4.320 0.000 0.000 0.217 28 A C 2.174 179.647 177.584 -0.186 0.000 1.175 28 A CA 1.993 53.789 52.037 -0.402 0.000 0.627 28 A CB -1.454 17.226 19.000 -0.534 0.000 0.815 28 A HN 0.492 nan 8.150 nan 0.000 0.443 29 T N -0.464 114.005 114.554 -0.142 0.000 2.904 29 T HA -0.065 4.285 4.350 0.000 0.000 0.267 29 T C 2.000 176.692 174.700 -0.014 0.000 1.059 29 T CA 1.148 63.238 62.100 -0.016 0.000 1.137 29 T CB -0.187 68.731 68.868 0.084 0.000 0.879 29 T HN 0.480 nan 8.240 nan 0.000 0.467 30 R N 0.960 121.443 120.500 -0.028 0.000 2.120 30 R HA -0.034 4.306 4.340 0.000 0.000 0.234 30 R C 2.654 178.949 176.300 -0.007 0.000 1.123 30 R CA 1.017 57.101 56.100 -0.027 0.000 0.975 30 R CB -0.208 30.084 30.300 -0.013 0.000 0.866 30 R HN 0.526 nan 8.270 nan 0.000 0.446 31 Q N 0.160 119.959 119.800 -0.002 0.000 2.030 31 Q HA -0.154 4.186 4.340 0.000 0.000 0.204 31 Q C 2.257 178.223 176.000 -0.058 0.000 0.986 31 Q CA 1.806 57.607 55.803 -0.004 0.000 0.843 31 Q CB -0.106 28.636 28.738 0.006 0.000 0.904 31 Q HN 0.171 nan 8.270 nan 0.000 0.420 32 V N 0.910 120.722 119.914 -0.171 0.000 2.343 32 V HA -0.270 3.850 4.120 0.000 0.000 0.247 32 V C 2.285 178.291 176.094 -0.147 0.000 1.051 32 V CA 1.757 63.880 62.300 -0.295 0.000 1.036 32 V CB -1.061 30.308 31.823 -0.757 0.000 0.654 32 V HN 0.403 nan 8.190 nan 0.000 0.451 33 A N 0.899 123.707 122.820 -0.019 0.000 1.978 33 A HA -0.223 4.097 4.320 0.000 0.000 0.220 33 A C 2.492 180.222 177.584 0.243 0.000 1.170 33 A CA 2.240 54.406 52.037 0.216 0.000 0.636 33 A CB -0.711 18.456 19.000 0.279 0.000 0.810 33 A HN 0.716 nan 8.150 nan 0.000 0.448 34 S N -1.551 114.237 115.700 0.148 0.000 2.481 34 S HA 0.023 4.493 4.470 0.000 0.000 0.231 34 S C 1.390 176.055 174.600 0.109 0.000 0.996 34 S CA 1.196 59.493 58.200 0.162 0.000 0.942 34 S CB -0.169 63.092 63.200 0.102 0.000 0.768 34 S HN 0.379 nan 8.310 nan 0.000 0.520 35 M N 1.729 121.371 119.600 0.070 0.000 2.346 35 M HA 0.284 4.764 4.480 0.000 0.000 0.280 35 M C -0.287 176.043 176.300 0.051 0.000 1.075 35 M CA 0.289 55.615 55.300 0.043 0.000 0.989 35 M CB 0.075 32.682 32.600 0.012 0.000 1.447 35 M HN 0.116 nan 8.290 nan 0.000 0.511 36 T N 2.100 116.706 114.554 0.088 0.000 2.837 36 T HA 0.358 4.708 4.350 0.000 0.000 0.285 36 T C 0.260 175.008 174.700 0.080 0.000 0.984 36 T CA -0.339 61.825 62.100 0.107 0.000 1.049 36 T CB 1.494 70.475 68.868 0.187 0.000 0.947 36 T HN 0.129 nan 8.240 nan 0.000 0.472 37 K N 4.106 124.544 120.400 0.063 0.000 2.473 37 K HA 0.351 4.671 4.320 0.000 0.000 0.246 37 K C -2.589 174.055 176.600 0.072 0.000 1.011 37 K CA -1.708 54.596 56.287 0.028 0.000 0.984 37 K CB 1.217 33.722 32.500 0.008 0.000 1.250 37 K HN 0.344 nan 8.250 nan 0.000 0.454 38 P HA 0.119 nan 4.420 nan 0.000 0.274 38 P C -0.581 176.862 177.300 0.238 0.000 1.246 38 P CA -0.405 62.802 63.100 0.179 0.000 0.795 38 P CB 0.716 32.542 31.700 0.210 0.000 1.006 39 T N 1.003 115.696 114.554 0.232 0.000 2.770 39 T HA 0.422 4.772 4.350 0.000 0.000 0.283 39 T C -0.383 174.405 174.700 0.146 0.000 0.988 39 T CA -0.240 61.997 62.100 0.228 0.000 0.957 39 T CB 0.371 69.346 68.868 0.180 0.000 0.930 39 T HN 0.201 nan 8.240 nan 0.000 0.443 40 T N 4.312 118.957 114.554 0.152 0.000 2.794 40 T HA 0.594 4.944 4.350 0.000 0.000 0.280 40 T C -0.106 174.640 174.700 0.077 0.000 0.987 40 T CA -0.476 61.623 62.100 -0.002 0.000 0.993 40 T CB 0.463 69.200 68.868 -0.219 0.000 0.939 40 T HN 0.420 nan 8.240 nan 0.000 0.449 41 I N 4.260 124.819 120.570 -0.017 0.000 2.389 41 I HA 0.485 4.656 4.170 0.000 0.000 0.288 41 I C -0.526 175.610 176.117 0.030 0.000 0.999 41 I CA -0.759 60.554 61.300 0.022 0.000 1.129 41 I CB 1.508 39.469 38.000 -0.064 0.000 1.288 41 I HN 0.436 nan 8.210 nan 0.000 0.444 42 I N 6.094 126.727 120.570 0.106 0.000 2.406 42 I HA 0.458 4.628 4.170 0.000 0.000 0.290 42 I C -0.310 175.836 176.117 0.049 0.000 0.999 42 I CA -0.402 60.943 61.300 0.076 0.000 1.124 42 I CB 1.644 39.736 38.000 0.152 0.000 1.289 42 I HN 0.601 nan 8.210 nan 0.000 0.441 43 E N 5.351 125.540 120.200 -0.019 0.000 2.416 43 E HA 0.551 4.901 4.350 0.000 0.000 0.273 43 E C -1.266 175.287 176.600 -0.079 0.000 0.935 43 E CA -1.152 55.228 56.400 -0.033 0.000 0.784 43 E CB 3.332 33.006 29.700 -0.043 0.000 1.301 43 E HN 0.523 nan 8.360 nan 0.000 0.454 44 K N 0.839 121.199 120.400 -0.066 0.000 2.464 44 K HA 0.448 4.768 4.320 0.000 0.000 0.253 44 K C -1.502 175.054 176.600 -0.073 0.000 0.933 44 K CA -0.722 55.511 56.287 -0.089 0.000 0.801 44 K CB 1.807 34.270 32.500 -0.062 0.000 1.271 44 K HN 0.466 nan 8.250 nan 0.000 0.430 45 N N 2.570 121.217 118.700 -0.089 0.000 2.664 45 N HA 0.282 5.022 4.740 0.000 0.000 0.257 45 N C 0.079 175.549 175.510 -0.066 0.000 1.108 45 N CA 0.203 53.212 53.050 -0.068 0.000 0.822 45 N CB 1.121 39.567 38.487 -0.068 0.000 1.199 45 N HN 1.035 nan 8.380 nan 0.000 0.529 46 G N 3.423 112.192 108.800 -0.050 0.000 2.561 46 G HA2 -0.382 3.578 3.960 0.000 0.000 0.289 46 G HA3 -0.382 3.578 3.960 0.000 0.000 0.289 46 G C 0.291 175.159 174.900 -0.054 0.000 1.169 46 G CA 0.742 45.816 45.100 -0.044 0.000 0.980 46 G HN 0.724 nan 8.290 nan 0.000 0.550 47 D N 0.539 120.905 120.400 -0.056 0.000 2.325 47 D HA 0.261 4.901 4.640 0.000 0.000 0.225 47 D C 0.813 177.048 176.300 -0.108 0.000 1.096 47 D CA -0.032 53.931 54.000 -0.063 0.000 0.844 47 D CB 0.088 40.866 40.800 -0.038 0.000 0.925 47 D HN 0.430 nan 8.370 nan 0.000 0.513 48 I N 1.415 121.901 120.570 -0.140 0.000 2.339 48 I HA 0.306 4.476 4.170 0.000 0.000 0.290 48 I C 0.178 176.107 176.117 -0.313 0.000 0.994 48 I CA -0.868 60.298 61.300 -0.224 0.000 1.191 48 I CB 1.319 39.209 38.000 -0.182 0.000 1.343 48 I HN -0.069 nan 8.210 nan 0.000 0.458 49 L N 5.707 126.597 121.223 -0.555 0.000 2.325 49 L HA 0.518 4.858 4.340 0.000 0.000 0.279 49 L C 0.188 176.619 176.870 -0.731 0.000 1.054 49 L CA -0.285 54.154 54.840 -0.668 0.000 0.804 49 L CB 1.660 43.180 42.059 -0.898 0.000 1.200 49 L HN 0.531 nan 8.230 nan 0.000 0.436 50 T N 3.776 118.082 114.554 -0.413 0.000 2.840 50 T HA 0.483 4.833 4.350 0.000 0.000 0.287 50 T C -0.700 173.917 174.700 -0.139 0.000 0.991 50 T CA -0.335 61.609 62.100 -0.260 0.000 0.964 50 T CB 1.441 70.215 68.868 -0.158 0.000 0.954 50 T HN 0.323 nan 8.240 nan 0.000 0.438 51 L N 3.972 125.165 121.223 -0.051 0.000 2.316 51 L HA 0.559 4.899 4.340 0.000 0.000 0.280 51 L C -0.655 176.209 176.870 -0.009 0.000 1.006 51 L CA -0.622 54.225 54.840 0.011 0.000 0.836 51 L CB 0.750 42.881 42.059 0.120 0.000 1.221 51 L HN 0.442 nan 8.230 nan 0.000 0.418 52 K N 3.149 123.503 120.400 -0.077 0.000 2.244 52 K HA 0.548 4.868 4.320 0.000 0.000 0.260 52 K C -0.989 175.479 176.600 -0.219 0.000 0.951 52 K CA -0.605 55.586 56.287 -0.160 0.000 0.826 52 K CB 2.048 34.361 32.500 -0.313 0.000 1.108 52 K HN 0.402 nan 8.250 nan 0.000 0.433 53 T N 2.927 117.412 114.554 -0.115 0.000 2.815 53 T HA 0.292 4.642 4.350 0.000 0.000 0.289 53 T C -0.948 173.816 174.700 0.106 0.000 1.000 53 T CA -0.812 61.264 62.100 -0.041 0.000 0.958 53 T CB 0.438 69.325 68.868 0.033 0.000 0.944 53 T HN 0.375 nan 8.240 nan 0.000 0.442 54 H N 1.503 120.619 119.070 0.077 0.000 2.524 54 H HA 0.829 5.385 4.556 0.000 0.000 0.353 54 H C 0.166 175.546 175.328 0.087 0.000 1.136 54 H CA -0.888 55.201 56.048 0.068 0.000 1.193 54 H CB 1.891 31.691 29.762 0.063 0.000 1.558 54 H HN 0.767 nan 8.280 nan 0.000 0.515 55 S N -0.512 115.309 115.700 0.201 0.000 2.661 55 S HA 0.162 4.632 4.470 0.000 0.000 0.268 55 S C 0.702 175.382 174.600 0.134 0.000 1.162 55 S CA -0.137 58.163 58.200 0.166 0.000 0.817 55 S CB 0.814 64.126 63.200 0.186 0.000 1.141 55 S HN 0.505 nan 8.310 nan 0.000 0.477 56 T N -1.225 113.415 114.554 0.144 0.000 3.085 56 T HA 0.135 4.485 4.350 0.000 0.000 0.263 56 T C 1.092 175.917 174.700 0.208 0.000 1.127 56 T CA 0.696 62.875 62.100 0.132 0.000 1.103 56 T CB -0.494 68.436 68.868 0.103 0.000 0.921 56 T HN 0.526 nan 8.240 nan 0.000 0.510 57 F N 1.685 121.663 119.950 0.047 0.000 2.390 57 F HA 0.512 5.039 4.527 0.000 0.000 0.281 57 F C 0.407 176.231 175.800 0.040 0.000 1.016 57 F CA -0.308 57.716 58.000 0.041 0.000 1.286 57 F CB 0.245 39.276 39.000 0.052 0.000 1.134 57 F HN -0.114 nan 8.300 nan 0.000 0.597 58 K N 0.964 121.295 120.400 -0.115 0.000 2.482 58 K HA 0.341 4.661 4.320 0.000 0.000 0.257 58 K C -1.437 175.140 176.600 -0.039 0.000 0.969 58 K CA -0.889 55.258 56.287 -0.233 0.000 0.842 58 K CB 2.203 34.436 32.500 -0.446 0.000 1.359 58 K HN 0.019 nan 8.250 nan 0.000 0.441 59 N N 1.222 119.912 118.700 -0.016 0.000 2.249 59 N HA 0.343 5.083 4.740 0.000 0.000 0.296 59 N C -1.097 174.450 175.510 0.061 0.000 1.051 59 N CA -0.405 52.693 53.050 0.080 0.000 0.815 59 N CB 2.431 40.965 38.487 0.079 0.000 1.487 59 N HN 0.647 nan 8.380 nan 0.000 0.475 60 T N -2.013 112.597 114.554 0.094 0.000 2.908 60 T HA 0.632 4.982 4.350 0.000 0.000 0.290 60 T C -0.606 174.142 174.700 0.081 0.000 1.034 60 T CA -0.780 61.360 62.100 0.067 0.000 1.010 60 T CB 2.704 71.601 68.868 0.049 0.000 1.068 60 T HN 0.506 nan 8.240 nan 0.000 0.481 61 E N 1.563 121.805 120.200 0.069 0.000 2.304 61 E HA 0.569 4.919 4.350 0.000 0.000 0.277 61 E C -1.277 175.360 176.600 0.062 0.000 0.898 61 E CA -1.036 55.398 56.400 0.058 0.000 0.764 61 E CB 1.587 31.322 29.700 0.059 0.000 1.216 61 E HN 0.861 nan 8.360 nan 0.000 0.419 62 I N 0.051 120.663 120.570 0.071 0.000 2.689 62 I HA 0.689 4.860 4.170 0.000 0.000 0.299 62 I C -0.810 175.302 176.117 -0.008 0.000 1.059 62 I CA -0.785 60.560 61.300 0.076 0.000 1.055 62 I CB 2.392 40.505 38.000 0.189 0.000 1.243 62 I HN 0.232 nan 8.210 nan 0.000 0.425 63 S N 4.625 120.258 115.700 -0.113 0.000 2.500 63 S HA 0.861 5.332 4.470 0.000 0.000 0.301 63 S C -0.840 173.542 174.600 -0.363 0.000 1.092 63 S CA -0.550 57.492 58.200 -0.264 0.000 1.030 63 S CB 1.418 64.494 63.200 -0.208 0.000 1.031 63 S HN 0.647 nan 8.310 nan 0.000 0.483 64 F N -0.421 119.254 119.950 -0.459 0.000 2.686 64 F HA 0.687 5.214 4.527 0.000 0.000 0.311 64 F C -1.201 174.434 175.800 -0.274 0.000 1.128 64 F CA -1.324 56.353 58.000 -0.538 0.000 0.946 64 F CB 1.063 39.474 39.000 -0.981 0.000 1.336 64 F HN 0.209 nan 8.300 nan 0.000 0.457 65 K N 2.064 122.473 120.400 0.015 0.000 2.138 65 K HA 0.565 4.885 4.320 0.000 0.000 0.263 65 K C -0.882 175.835 176.600 0.194 0.000 0.965 65 K CA -0.845 55.464 56.287 0.037 0.000 0.868 65 K CB 2.224 34.737 32.500 0.021 0.000 1.083 65 K HN 0.612 nan 8.250 nan 0.000 0.443 66 L N 1.416 122.734 121.223 0.158 0.000 2.490 66 L HA -0.005 4.335 4.340 0.000 0.000 0.274 66 L C 1.348 178.281 176.870 0.104 0.000 1.201 66 L CA 0.871 55.806 54.840 0.158 0.000 0.869 66 L CB 0.083 42.202 42.059 0.100 0.000 1.123 66 L HN 1.107 nan 8.230 nan 0.000 0.484 67 G N 2.582 111.437 108.800 0.091 0.000 2.159 67 G HA2 -0.225 3.735 3.960 0.000 0.000 0.256 67 G HA3 -0.225 3.735 3.960 0.000 0.000 0.256 67 G C -0.157 174.788 174.900 0.076 0.000 0.977 67 G CA -0.025 45.114 45.100 0.065 0.000 0.652 67 G HN 0.419 nan 8.290 nan 0.000 0.531 68 V N 0.750 120.732 119.914 0.114 0.000 2.483 68 V HA 0.499 4.619 4.120 0.000 0.000 0.297 68 V C 0.422 176.633 176.094 0.193 0.000 1.027 68 V CA -0.880 61.494 62.300 0.123 0.000 0.855 68 V CB 1.827 33.717 31.823 0.112 0.000 0.995 68 V HN 0.432 nan 8.190 nan 0.000 0.424 69 E N 4.042 124.321 120.200 0.131 0.000 2.398 69 E HA 0.401 4.751 4.350 0.000 0.000 0.263 69 E C -1.201 175.527 176.600 0.213 0.000 1.046 69 E CA -0.228 56.232 56.400 0.099 0.000 0.908 69 E CB 0.730 30.447 29.700 0.027 0.000 0.963 69 E HN 0.559 nan 8.360 nan 0.000 0.431 70 F N 0.772 120.725 119.950 0.006 0.000 2.613 70 F HA 0.466 4.993 4.527 0.000 0.000 0.314 70 F C -0.862 174.949 175.800 0.019 0.000 1.075 70 F CA -1.443 56.567 58.000 0.017 0.000 0.945 70 F CB 0.872 39.891 39.000 0.030 0.000 1.310 70 F HN 0.131 nan 8.300 nan 0.000 0.467 71 D N 1.609 122.095 120.400 0.144 0.000 2.304 71 D HA 0.263 4.903 4.640 0.000 0.000 0.250 71 D C -0.885 175.493 176.300 0.130 0.000 1.107 71 D CA 0.230 54.264 54.000 0.057 0.000 0.885 71 D CB 1.721 42.562 40.800 0.068 0.000 1.192 71 D HN 0.800 nan 8.370 nan 0.000 0.436 72 E N 0.547 120.763 120.200 0.028 0.000 2.292 72 E HA 0.338 4.688 4.350 0.000 0.000 0.272 72 E C -1.408 175.192 176.600 -0.000 0.000 0.881 72 E CA -0.665 55.781 56.400 0.077 0.000 0.754 72 E CB 1.419 31.147 29.700 0.046 0.000 1.201 72 E HN 0.149 nan 8.360 nan 0.000 0.425 73 T N 2.993 117.555 114.554 0.013 0.000 2.758 73 T HA 0.322 4.672 4.350 0.000 0.000 0.285 73 T C 0.034 174.706 174.700 -0.048 0.000 0.981 73 T CA -0.656 61.420 62.100 -0.040 0.000 0.965 73 T CB 1.175 70.027 68.868 -0.027 0.000 0.927 73 T HN 0.582 nan 8.240 nan 0.000 0.448 74 T N 0.297 114.787 114.554 -0.107 0.000 2.824 74 T HA 0.560 4.910 4.350 0.000 0.000 0.277 74 T C 1.844 176.489 174.700 -0.092 0.000 0.975 74 T CA -0.386 61.651 62.100 -0.105 0.000 0.966 74 T CB 0.793 69.548 68.868 -0.188 0.000 1.054 74 T HN 0.492 nan 8.240 nan 0.000 0.533 75 A N 1.056 123.834 122.820 -0.070 0.000 1.978 75 A HA -0.106 4.215 4.320 0.000 0.000 0.220 75 A C 1.895 179.412 177.584 -0.111 0.000 1.170 75 A CA 1.753 53.742 52.037 -0.081 0.000 0.636 75 A CB -0.980 17.995 19.000 -0.041 0.000 0.810 75 A HN 0.976 nan 8.150 nan 0.000 0.448 76 D N -1.642 118.691 120.400 -0.112 0.000 2.328 76 D HA 0.005 4.645 4.640 0.000 0.000 0.226 76 D C -0.534 175.684 176.300 -0.136 0.000 1.066 76 D CA 0.667 54.593 54.000 -0.124 0.000 0.861 76 D CB -0.369 40.351 40.800 -0.133 0.000 0.912 76 D HN 0.355 nan 8.370 nan 0.000 0.521 77 D N 0.194 120.513 120.400 -0.135 0.000 2.947 77 D HA -0.151 4.489 4.640 0.000 0.000 0.224 77 D C -0.351 175.856 176.300 -0.155 0.000 1.132 77 D CA 0.359 54.286 54.000 -0.120 0.000 0.801 77 D CB -1.411 39.335 40.800 -0.089 0.000 1.097 77 D HN 0.467 nan 8.370 nan 0.000 0.431 78 R N 1.048 121.402 120.500 -0.243 0.000 2.441 78 R HA 0.254 4.594 4.340 0.000 0.000 0.284 78 R C 0.982 177.128 176.300 -0.256 0.000 1.070 78 R CA -0.445 55.451 56.100 -0.341 0.000 1.047 78 R CB 1.039 30.918 30.300 -0.702 0.000 1.016 78 R HN -0.030 nan 8.270 nan 0.000 0.477 79 K N 2.751 123.043 120.400 -0.180 0.000 2.281 79 K HA 0.273 4.593 4.320 0.000 0.000 0.272 79 K C -0.405 176.151 176.600 -0.073 0.000 1.048 79 K CA -0.517 55.713 56.287 -0.095 0.000 0.898 79 K CB 1.139 33.621 32.500 -0.030 0.000 1.128 79 K HN 0.416 nan 8.250 nan 0.000 0.460 80 V N -0.718 119.141 119.914 -0.092 0.000 3.074 80 V HA 0.608 4.728 4.120 0.000 0.000 0.314 80 V C -0.834 175.229 176.094 -0.051 0.000 1.117 80 V CA -1.138 61.139 62.300 -0.038 0.000 1.014 80 V CB 1.981 33.724 31.823 -0.133 0.000 1.057 80 V HN 0.535 nan 8.190 nan 0.000 0.438 81 K N 1.942 122.326 120.400 -0.027 0.000 2.265 81 K HA 0.676 4.996 4.320 0.000 0.000 0.267 81 K C -0.640 175.851 176.600 -0.182 0.000 0.994 81 K CA -0.077 56.151 56.287 -0.099 0.000 0.860 81 K CB 1.601 34.081 32.500 -0.034 0.000 1.099 81 K HN 0.854 nan 8.250 nan 0.000 0.448 82 S N 2.313 117.749 115.700 -0.440 0.000 2.568 82 S HA 0.667 5.137 4.470 0.000 0.000 0.302 82 S C -0.640 173.629 174.600 -0.552 0.000 1.082 82 S CA -0.799 57.060 58.200 -0.568 0.000 1.009 82 S CB 1.631 64.227 63.200 -1.006 0.000 1.069 82 S HN 0.617 nan 8.310 nan 0.000 0.500 83 I N 1.731 122.144 120.570 -0.261 0.000 2.692 83 I HA 0.571 4.741 4.170 0.000 0.000 0.293 83 I C -1.819 174.237 176.117 -0.102 0.000 1.200 83 I CA -0.637 60.600 61.300 -0.105 0.000 1.036 83 I CB 1.523 39.504 38.000 -0.032 0.000 1.258 83 I HN 0.400 nan 8.210 nan 0.000 0.421 84 V N 5.582 125.422 119.914 -0.125 0.000 2.495 84 V HA 0.736 4.856 4.120 0.000 0.000 0.298 84 V C -0.032 176.031 176.094 -0.051 0.000 1.031 84 V CA -0.261 61.913 62.300 -0.211 0.000 0.871 84 V CB 1.740 33.203 31.823 -0.600 0.000 0.988 84 V HN 0.854 nan 8.190 nan 0.000 0.432 85 T N 1.969 116.502 114.554 -0.035 0.000 2.841 85 T HA 0.741 5.091 4.350 0.000 0.000 0.296 85 T C -1.286 173.409 174.700 -0.009 0.000 1.166 85 T CA -0.777 61.324 62.100 0.002 0.000 1.007 85 T CB 1.834 70.708 68.868 0.009 0.000 1.253 85 T HN 0.347 nan 8.240 nan 0.000 0.511 86 L N 1.995 123.224 121.223 0.011 0.000 2.272 86 L HA 0.698 5.038 4.340 0.000 0.000 0.289 86 L C -1.039 175.849 176.870 0.030 0.000 1.032 86 L CA 0.072 54.924 54.840 0.021 0.000 0.810 86 L CB 0.936 43.022 42.059 0.045 0.000 1.205 86 L HN 0.856 nan 8.230 nan 0.000 0.422 87 D N 3.684 124.103 120.400 0.032 0.000 2.575 87 D HA 0.423 5.063 4.640 0.000 0.000 0.250 87 D C 0.694 177.018 176.300 0.041 0.000 1.279 87 D CA 0.312 54.331 54.000 0.030 0.000 0.925 87 D CB 1.445 42.257 40.800 0.020 0.000 1.261 87 D HN 0.775 nan 8.370 nan 0.000 0.567 88 G N 2.658 111.483 108.800 0.041 0.000 2.321 88 G HA2 -0.071 3.889 3.960 0.000 0.000 0.287 88 G HA3 -0.071 3.889 3.960 0.000 0.000 0.287 88 G C 1.115 176.051 174.900 0.061 0.000 1.018 88 G CA 0.922 46.048 45.100 0.043 0.000 0.855 88 G HN 1.606 nan 8.290 nan 0.000 0.507 89 G N -1.823 107.027 108.800 0.083 0.000 2.176 89 G HA2 -0.259 3.701 3.960 0.000 0.000 0.253 89 G HA3 -0.259 3.701 3.960 0.000 0.000 0.253 89 G C 0.358 175.385 174.900 0.211 0.000 0.979 89 G CA 1.089 46.264 45.100 0.126 0.000 0.641 89 G HN 1.030 nan 8.290 nan 0.000 0.530 90 K N -0.372 120.118 120.400 0.149 0.000 2.110 90 K HA 0.679 4.999 4.320 0.000 0.000 0.263 90 K C -0.501 176.105 176.600 0.008 0.000 0.975 90 K CA -1.016 55.356 56.287 0.142 0.000 0.895 90 K CB 2.010 34.551 32.500 0.068 0.000 1.060 90 K HN 0.058 nan 8.250 nan 0.000 0.448 91 L N 3.147 124.261 121.223 -0.183 0.000 2.260 91 L HA 0.226 4.567 4.340 0.000 0.000 0.289 91 L C -1.192 175.586 176.870 -0.154 0.000 1.057 91 L CA -0.298 54.361 54.840 -0.301 0.000 0.811 91 L CB 1.227 42.874 42.059 -0.687 0.000 1.184 91 L HN 0.307 nan 8.230 nan 0.000 0.429 92 V N 5.115 124.978 119.914 -0.084 0.000 2.357 92 V HA 0.322 4.442 4.120 0.000 0.000 0.284 92 V C -0.637 175.459 176.094 0.003 0.000 1.018 92 V CA -0.714 61.569 62.300 -0.028 0.000 0.841 92 V CB 1.001 32.819 31.823 -0.009 0.000 0.991 92 V HN 0.660 nan 8.190 nan 0.000 0.437 93 H N 5.434 124.438 119.070 -0.110 0.000 2.504 93 H HA 0.638 5.194 4.556 0.000 0.000 0.322 93 H C -1.162 174.119 175.328 -0.078 0.000 1.055 93 H CA -1.028 54.944 56.048 -0.128 0.000 1.231 93 H CB 1.662 31.334 29.762 -0.150 0.000 1.417 93 H HN 0.543 nan 8.280 nan 0.000 0.472 94 L N 4.949 126.276 121.223 0.174 0.000 2.322 94 L HA 0.414 4.754 4.340 0.000 0.000 0.281 94 L C -0.877 176.030 176.870 0.062 0.000 1.014 94 L CA -0.259 54.624 54.840 0.071 0.000 0.815 94 L CB 1.546 43.631 42.059 0.043 0.000 1.247 94 L HN 0.679 nan 8.230 nan 0.000 0.421 95 Q N 4.615 124.436 119.800 0.035 0.000 2.316 95 Q HA 0.567 4.907 4.340 0.000 0.000 0.264 95 Q C -1.200 174.944 176.000 0.240 0.000 0.987 95 Q CA -0.723 55.117 55.803 0.061 0.000 0.852 95 Q CB 2.294 31.011 28.738 -0.034 0.000 1.287 95 Q HN 0.519 nan 8.270 nan 0.000 0.448 96 K N 2.138 122.679 120.400 0.236 0.000 2.371 96 K HA 0.658 4.978 4.320 0.000 0.000 0.251 96 K C -1.535 175.310 176.600 0.408 0.000 0.934 96 K CA -0.775 55.670 56.287 0.263 0.000 0.798 96 K CB 1.908 34.456 32.500 0.079 0.000 1.204 96 K HN 0.666 nan 8.250 nan 0.000 0.427 97 W N 0.739 122.021 121.300 -0.031 0.000 3.707 97 W HA 0.295 4.955 4.660 0.000 0.000 0.294 97 W C -1.388 175.120 176.519 -0.018 0.000 1.248 97 W CA -0.797 56.530 57.345 -0.031 0.000 1.217 97 W CB 0.567 30.002 29.460 -0.041 0.000 1.306 97 W HN 0.554 nan 8.180 nan 0.000 0.532 98 D N 2.826 123.179 120.400 -0.078 0.000 2.701 98 D HA -0.137 4.503 4.640 0.000 0.000 0.235 98 D C 1.485 177.624 176.300 -0.268 0.000 1.155 98 D CA 2.783 56.684 54.000 -0.164 0.000 0.649 98 D CB -1.274 39.437 40.800 -0.149 0.000 1.050 98 D HN 1.733 nan 8.370 nan 0.000 0.425 99 G N -0.977 107.689 108.800 -0.223 0.000 2.184 99 G HA2 -0.367 3.593 3.960 0.000 0.000 0.264 99 G HA3 -0.367 3.593 3.960 0.000 0.000 0.264 99 G C 0.352 175.069 174.900 -0.304 0.000 0.975 99 G CA 0.893 45.867 45.100 -0.210 0.000 0.642 99 G HN 0.535 nan 8.290 nan 0.000 0.536 100 Q N 0.045 119.513 119.800 -0.554 0.000 2.194 100 Q HA 0.644 4.985 4.340 0.000 0.000 0.245 100 Q C 0.070 175.744 176.000 -0.544 0.000 0.993 100 Q CA -0.314 55.106 55.803 -0.638 0.000 0.930 100 Q CB 1.434 29.442 28.738 -1.217 0.000 1.238 100 Q HN 0.691 nan 8.270 nan 0.000 0.486 101 E N -0.327 119.700 120.200 -0.288 0.000 2.372 101 E HA 0.566 4.916 4.350 0.000 0.000 0.279 101 E C -1.566 175.197 176.600 0.272 0.000 0.946 101 E CA -0.690 55.727 56.400 0.028 0.000 0.769 101 E CB 2.102 31.810 29.700 0.014 0.000 1.230 101 E HN 0.507 nan 8.360 nan 0.000 0.442 102 T N 0.899 115.685 114.554 0.386 0.000 2.900 102 T HA 0.472 4.822 4.350 0.000 0.000 0.303 102 T C -0.886 173.920 174.700 0.175 0.000 1.142 102 T CA -0.780 61.528 62.100 0.347 0.000 1.007 102 T CB 1.794 70.929 68.868 0.444 0.000 1.156 102 T HN 0.493 nan 8.240 nan 0.000 0.490 103 T N 1.572 116.207 114.554 0.134 0.000 2.863 103 T HA 0.685 5.035 4.350 0.000 0.000 0.285 103 T C -1.620 173.075 174.700 -0.008 0.000 1.009 103 T CA -0.701 61.424 62.100 0.042 0.000 0.989 103 T CB 0.337 69.230 68.868 0.040 0.000 1.004 103 T HN 0.379 nan 8.240 nan 0.000 0.455 104 L N 5.126 126.310 121.223 -0.065 0.000 2.345 104 L HA 0.591 4.932 4.340 0.000 0.000 0.274 104 L C -0.606 176.235 176.870 -0.050 0.000 0.999 104 L CA -0.645 54.141 54.840 -0.091 0.000 0.849 104 L CB 1.775 43.740 42.059 -0.158 0.000 1.220 104 L HN 0.388 nan 8.230 nan 0.000 0.422 105 V N 3.372 123.255 119.914 -0.052 0.000 2.459 105 V HA 0.556 4.676 4.120 0.000 0.000 0.295 105 V C 0.063 176.125 176.094 -0.052 0.000 1.029 105 V CA -0.699 61.577 62.300 -0.041 0.000 0.874 105 V CB 1.864 33.676 31.823 -0.018 0.000 0.985 105 V HN 0.609 nan 8.190 nan 0.000 0.438 106 R N 3.805 124.263 120.500 -0.071 0.000 2.387 106 R HA 0.599 4.939 4.340 0.000 0.000 0.314 106 R C -0.537 175.829 176.300 0.110 0.000 0.958 106 R CA -0.539 55.533 56.100 -0.046 0.000 0.846 106 R CB 1.938 32.139 30.300 -0.165 0.000 1.147 106 R HN 0.928 nan 8.270 nan 0.000 0.447 107 E N 3.643 123.919 120.200 0.126 0.000 2.317 107 E HA 0.325 4.675 4.350 0.000 0.000 0.270 107 E C -0.945 175.685 176.600 0.050 0.000 0.885 107 E CA -0.984 55.510 56.400 0.156 0.000 0.760 107 E CB 1.525 31.273 29.700 0.079 0.000 1.227 107 E HN 0.113 nan 8.360 nan 0.000 0.434 108 L N 3.376 124.574 121.223 -0.042 0.000 2.276 108 L HA 0.501 4.841 4.340 0.000 0.000 0.286 108 L C -0.154 176.688 176.870 -0.046 0.000 1.061 108 L CA -0.458 54.311 54.840 -0.119 0.000 0.807 108 L CB 0.202 42.101 42.059 -0.266 0.000 1.177 108 L HN 0.678 nan 8.230 nan 0.000 0.429 109 I N 3.895 124.456 120.570 -0.016 0.000 2.512 109 I HA 0.189 4.359 4.170 0.000 0.000 0.287 109 I C -0.045 176.082 176.117 0.017 0.000 1.069 109 I CA -0.489 60.812 61.300 0.001 0.000 1.056 109 I CB 1.962 39.966 38.000 0.008 0.000 1.229 109 I HN 0.783 nan 8.210 nan 0.000 0.429 110 D N 4.664 125.072 120.400 0.014 0.000 2.772 110 D HA -0.227 4.413 4.640 0.000 0.000 0.233 110 D C 0.752 177.078 176.300 0.043 0.000 1.143 110 D CA 1.044 55.058 54.000 0.024 0.000 0.700 110 D CB -1.343 39.471 40.800 0.023 0.000 1.076 110 D HN 1.168 nan 8.370 nan 0.000 0.430 111 G N -0.375 108.456 108.800 0.051 0.000 2.189 111 G HA2 -0.368 3.593 3.960 0.000 0.000 0.267 111 G HA3 -0.368 3.593 3.960 0.000 0.000 0.267 111 G C 0.296 175.307 174.900 0.185 0.000 0.975 111 G CA 1.063 46.221 45.100 0.096 0.000 0.644 111 G HN 0.739 nan 8.290 nan 0.000 0.537 112 K N -0.627 119.859 120.400 0.142 0.000 2.123 112 K HA 0.727 5.047 4.320 0.000 0.000 0.248 112 K C -0.447 176.187 176.600 0.057 0.000 0.969 112 K CA -0.959 55.441 56.287 0.189 0.000 0.882 112 K CB 2.219 34.795 32.500 0.126 0.000 1.080 112 K HN 0.141 nan 8.250 nan 0.000 0.441 113 L N 3.103 124.298 121.223 -0.047 0.000 2.276 113 L HA 0.335 4.675 4.340 0.000 0.000 0.286 113 L C -1.132 175.691 176.870 -0.078 0.000 1.024 113 L CA -0.676 53.980 54.840 -0.306 0.000 0.826 113 L CB 0.554 42.021 42.059 -0.987 0.000 1.211 113 L HN 0.424 nan 8.230 nan 0.000 0.422 114 I N 6.129 126.675 120.570 -0.041 0.000 2.315 114 I HA 0.255 4.425 4.170 0.000 0.000 0.291 114 I C -0.322 175.787 176.117 -0.012 0.000 1.006 114 I CA -0.550 60.751 61.300 0.002 0.000 1.265 114 I CB 1.325 39.327 38.000 0.004 0.000 1.387 114 I HN 0.479 nan 8.210 nan 0.000 0.475 115 L N 7.238 128.462 121.223 0.002 0.000 2.287 115 L HA 0.546 4.886 4.340 0.000 0.000 0.287 115 L C -0.185 176.655 176.870 -0.051 0.000 1.022 115 L CA 0.348 55.166 54.840 -0.036 0.000 0.814 115 L CB 1.435 43.481 42.059 -0.022 0.000 1.217 115 L HN 0.561 nan 8.230 nan 0.000 0.420 116 T N 6.561 121.078 114.554 -0.060 0.000 2.779 116 T HA 0.633 4.983 4.350 0.000 0.000 0.280 116 T C -0.472 174.163 174.700 -0.108 0.000 0.987 116 T CA -0.267 61.793 62.100 -0.068 0.000 0.966 116 T CB 0.891 69.740 68.868 -0.031 0.000 0.933 116 T HN 0.453 nan 8.240 nan 0.000 0.442 117 L N 3.004 124.117 121.223 -0.182 0.000 2.356 117 L HA 0.625 4.965 4.340 0.000 0.000 0.277 117 L C 0.025 176.802 176.870 -0.154 0.000 0.996 117 L CA -0.729 53.917 54.840 -0.323 0.000 0.822 117 L CB 1.971 43.507 42.059 -0.871 0.000 1.256 117 L HN 0.555 nan 8.230 nan 0.000 0.413 118 T N 0.587 115.191 114.554 0.085 0.000 2.848 118 T HA 0.495 4.845 4.350 0.000 0.000 0.285 118 T C -1.432 173.526 174.700 0.431 0.000 0.995 118 T CA -0.630 61.608 62.100 0.230 0.000 0.970 118 T CB 1.295 70.235 68.868 0.119 0.000 0.976 118 T HN 0.559 nan 8.240 nan 0.000 0.441 119 H N 0.871 120.131 119.070 0.317 0.000 2.966 119 H HA 0.571 5.127 4.556 0.000 0.000 0.347 119 H C 0.546 175.930 175.328 0.095 0.000 1.048 119 H CA 0.904 57.064 56.048 0.186 0.000 1.295 119 H CB 0.846 30.666 29.762 0.097 0.000 1.744 119 H HN 0.928 nan 8.280 nan 0.000 0.513 120 G N 2.633 111.157 108.800 -0.459 0.000 2.583 120 G HA2 -0.398 3.562 3.960 0.000 0.000 0.292 120 G HA3 -0.398 3.562 3.960 0.000 0.000 0.292 120 G C 1.137 175.979 174.900 -0.097 0.000 1.203 120 G CA 1.175 46.085 45.100 -0.316 0.000 0.987 120 G HN 1.275 nan 8.290 nan 0.000 0.554 121 T N -0.980 113.548 114.554 -0.044 0.000 3.086 121 T HA 0.650 5.000 4.350 0.000 0.000 0.250 121 T C 0.944 175.674 174.700 0.051 0.000 1.074 121 T CA 1.416 63.518 62.100 0.003 0.000 0.988 121 T CB 0.246 69.114 68.868 0.000 0.000 0.988 121 T HN 1.951 nan 8.240 nan 0.000 0.530 122 A N 1.299 124.176 122.820 0.096 0.000 2.301 122 A HA 0.677 4.997 4.320 0.000 0.000 0.298 122 A C -0.401 177.304 177.584 0.203 0.000 1.185 122 A CA -0.572 51.559 52.037 0.157 0.000 0.830 122 A CB 0.760 19.889 19.000 0.215 0.000 1.112 122 A HN 0.349 nan 8.150 nan 0.000 0.508 123 V N 2.189 122.194 119.914 0.152 0.000 2.483 123 V HA 0.428 4.548 4.120 0.000 0.000 0.297 123 V C -0.350 175.799 176.094 0.092 0.000 1.027 123 V CA -0.657 61.710 62.300 0.112 0.000 0.855 123 V CB 1.182 33.045 31.823 0.067 0.000 0.995 123 V HN 1.088 nan 8.190 nan 0.000 0.424 124 C N 4.112 123.439 119.300 0.045 0.000 2.417 124 C HA 0.830 5.290 4.460 0.000 0.000 0.324 124 C C 0.293 175.265 174.990 -0.030 0.000 1.240 124 C CA -0.068 58.970 59.018 0.033 0.000 1.632 124 C CB 1.103 28.881 27.740 0.063 0.000 2.241 124 C HN 0.993 nan 8.230 nan 0.000 0.499 125 T N 5.370 119.915 114.554 -0.015 0.000 2.792 125 T HA 0.606 4.956 4.350 0.000 0.000 0.280 125 T C -0.656 174.011 174.700 -0.055 0.000 0.990 125 T CA -0.401 61.679 62.100 -0.033 0.000 0.960 125 T CB 0.258 69.119 68.868 -0.012 0.000 0.939 125 T HN 0.873 nan 8.240 nan 0.000 0.439 126 R N 3.089 123.549 120.500 -0.068 0.000 2.534 126 R HA 0.548 4.888 4.340 0.000 0.000 0.301 126 R C -0.715 175.565 176.300 -0.033 0.000 0.961 126 R CA -0.772 55.269 56.100 -0.098 0.000 0.871 126 R CB 2.059 32.278 30.300 -0.136 0.000 1.170 126 R HN 0.538 nan 8.270 nan 0.000 0.446 127 T N 2.956 117.450 114.554 -0.099 0.000 2.771 127 T HA 0.403 4.753 4.350 0.000 0.000 0.281 127 T C -1.025 173.603 174.700 -0.119 0.000 0.982 127 T CA -0.354 61.723 62.100 -0.038 0.000 0.978 127 T CB 0.497 69.349 68.868 -0.026 0.000 0.930 127 T HN 0.286 nan 8.240 nan 0.000 0.447 128 Y N 1.200 121.506 120.300 0.010 0.000 2.485 128 Y HA 0.484 5.034 4.550 -0.000 0.000 0.345 128 Y C 0.698 176.748 175.900 0.250 0.000 0.998 128 Y CA -0.977 57.187 58.100 0.107 0.000 1.059 128 Y CB 1.706 40.207 38.460 0.070 0.000 1.234 128 Y HN 0.571 nan 8.280 nan 0.000 0.461 129 E N 1.569 122.026 120.200 0.428 0.000 2.244 129 E HA 0.313 4.663 4.350 0.000 0.000 0.266 129 E C -1.258 175.539 176.600 0.328 0.000 0.914 129 E CA -1.340 55.284 56.400 0.372 0.000 0.794 129 E CB 2.460 32.259 29.700 0.165 0.000 1.210 129 E HN 0.379 nan 8.360 nan 0.000 0.414 130 K N 1.813 122.240 120.400 0.045 0.000 2.276 130 K HA 0.085 4.405 4.320 0.000 0.000 0.283 130 K C -0.250 176.211 176.600 -0.232 0.000 1.044 130 K CA 0.052 56.059 56.287 -0.467 0.000 0.944 130 K CB 0.901 32.938 32.500 -0.772 0.000 1.012 130 K HN 0.438 nan 8.250 nan 0.000 0.472 131 E N 0.000 120.055 120.200 -0.241 0.000 2.725 131 E HA 0.000 4.350 4.350 0.000 0.000 0.291 131 E CA 0.000 56.322 56.400 -0.130 0.000 0.976 131 E CB 0.000 29.658 29.700 -0.070 0.000 0.812 131 E HN 0.000 nan 8.360 nan 0.000 0.440