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 2anv_1_A DATA FIRST_RESID 1 DATA SEQUENCE MMQISSNGIT RLKREEGERL KAYSDSRGIP TIGVGHTGKV DGNSVASGMT DATA SEQUENCE ITAEKSSELL KEDLQWVEDA ISSLVRVPLN QNQYDAMCSL IFNIGKSAFA DATA SEQUENCE GSTVLRQLNL KNYQAAADAF LLWKKAGKDP DILLPRRRRE RALFLS 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.230 176.300 -0.117 0.000 1.140 1 M CA 0.000 55.264 55.300 -0.060 0.000 0.988 1 M CB 0.000 32.582 32.600 -0.030 0.000 1.302 2 M N 2.138 121.630 119.600 -0.180 0.000 2.250 2 M HA 0.447 4.927 4.480 0.001 0.000 0.344 2 M C -0.981 175.058 176.300 -0.435 0.000 1.150 2 M CA 0.279 55.346 55.300 -0.388 0.000 1.147 2 M CB 0.910 33.146 32.600 -0.608 0.000 1.498 2 M HN 0.671 nan 8.290 nan 0.000 0.461 3 Q N 3.652 123.167 119.800 -0.474 0.000 2.511 3 Q HA 0.474 4.814 4.340 0.001 0.000 0.289 3 Q C -1.032 174.890 176.000 -0.130 0.000 1.021 3 Q CA -1.024 54.657 55.803 -0.204 0.000 0.785 3 Q CB 1.710 30.397 28.738 -0.084 0.000 1.472 3 Q HN 0.835 nan 8.270 nan 0.000 0.411 4 I N 2.384 123.022 120.570 0.113 0.000 2.815 4 I HA -0.012 4.159 4.170 0.001 0.000 0.291 4 I C 0.305 176.423 176.117 0.002 0.000 1.209 4 I CA 0.354 61.720 61.300 0.109 0.000 1.431 4 I CB 0.824 38.853 38.000 0.048 0.000 1.351 4 I HN 0.884 nan 8.210 nan 0.000 0.585 5 S N 4.203 119.902 115.700 -0.001 0.000 2.681 5 S HA 0.233 4.703 4.470 0.001 0.000 0.270 5 S C 0.995 175.578 174.600 -0.028 0.000 1.209 5 S CA -0.262 57.922 58.200 -0.027 0.000 0.988 5 S CB 1.652 64.836 63.200 -0.027 0.000 1.006 5 S HN 0.713 nan 8.310 nan 0.000 0.558 6 S N 1.200 116.881 115.700 -0.031 0.000 2.382 6 S HA -0.139 4.332 4.470 0.001 0.000 0.228 6 S C 1.840 176.424 174.600 -0.027 0.000 1.027 6 S CA 1.589 59.771 58.200 -0.031 0.000 0.991 6 S CB -0.918 62.265 63.200 -0.029 0.000 0.823 6 S HN 0.853 nan 8.310 nan 0.000 0.469 7 N N 1.540 120.226 118.700 -0.023 0.000 2.104 7 N HA -0.080 4.660 4.740 0.001 0.000 0.190 7 N C 1.740 177.240 175.510 -0.016 0.000 1.024 7 N CA 1.703 54.743 53.050 -0.018 0.000 0.853 7 N CB -0.806 37.672 38.487 -0.016 0.000 1.008 7 N HN 0.341 nan 8.380 nan 0.000 0.424 8 G N 0.660 109.452 108.800 -0.013 0.000 2.418 8 G HA2 -0.148 3.813 3.960 0.001 0.000 0.217 8 G HA3 -0.148 3.813 3.960 0.001 0.000 0.217 8 G C 1.480 176.355 174.900 -0.042 0.000 1.158 8 G CA 0.631 45.723 45.100 -0.014 0.000 0.771 8 G HN 0.280 nan 8.290 nan 0.000 0.545 9 I N 1.322 121.861 120.570 -0.052 0.000 2.202 9 I HA -0.124 4.047 4.170 0.001 0.000 0.242 9 I C 2.923 179.005 176.117 -0.058 0.000 1.091 9 I CA 1.533 62.788 61.300 -0.074 0.000 1.368 9 I CB -1.405 36.554 38.000 -0.068 0.000 1.058 9 I HN 0.123 nan 8.210 nan 0.000 0.410 10 T N 0.832 115.363 114.554 -0.038 0.000 2.684 10 T HA -0.190 4.161 4.350 0.001 0.000 0.267 10 T C 2.079 176.767 174.700 -0.021 0.000 1.036 10 T CA 1.402 63.487 62.100 -0.026 0.000 1.148 10 T CB -0.223 68.633 68.868 -0.019 0.000 0.863 10 T HN 0.300 nan 8.240 nan 0.000 0.436 11 R N 0.163 120.652 120.500 -0.018 0.000 2.092 11 R HA 0.028 4.368 4.340 0.001 0.000 0.231 11 R C 2.369 178.665 176.300 -0.008 0.000 1.119 11 R CA 0.852 56.948 56.100 -0.006 0.000 0.970 11 R CB -0.503 29.798 30.300 0.002 0.000 0.864 11 R HN 0.215 nan 8.270 nan 0.000 0.440 12 L N 1.645 122.848 121.223 -0.034 0.000 2.056 12 L HA -0.143 4.198 4.340 0.001 0.000 0.207 12 L C 1.709 178.558 176.870 -0.035 0.000 1.078 12 L CA 1.826 56.635 54.840 -0.052 0.000 0.749 12 L CB -0.267 41.704 42.059 -0.147 0.000 0.901 12 L HN -0.026 nan 8.230 nan 0.000 0.433 13 K N -0.759 119.616 120.400 -0.041 0.000 2.063 13 K HA -0.215 4.105 4.320 0.001 0.000 0.208 13 K C 2.283 178.889 176.600 0.010 0.000 1.048 13 K CA 1.315 57.593 56.287 -0.014 0.000 0.928 13 K CB -0.333 32.157 32.500 -0.017 0.000 0.713 13 K HN 0.281 nan 8.250 nan 0.000 0.442 14 R N 1.582 122.087 120.500 0.008 0.000 2.083 14 R HA -0.174 4.166 4.340 0.001 0.000 0.237 14 R C 1.660 177.978 176.300 0.030 0.000 1.137 14 R CA 1.674 57.783 56.100 0.016 0.000 0.951 14 R CB -0.097 30.211 30.300 0.013 0.000 0.851 14 R HN 0.187 nan 8.270 nan 0.000 0.434 15 E N 0.401 120.623 120.200 0.037 0.000 2.072 15 E HA -0.137 4.213 4.350 0.001 0.000 0.191 15 E C 1.925 178.570 176.600 0.075 0.000 0.985 15 E CA 0.934 57.368 56.400 0.058 0.000 0.801 15 E CB -0.011 29.732 29.700 0.071 0.000 0.750 15 E HN 0.420 nan 8.360 nan 0.000 0.452 16 E N -0.021 120.232 120.200 0.088 0.000 2.170 16 E HA 0.098 4.448 4.350 0.001 0.000 0.191 16 E C 0.870 177.528 176.600 0.097 0.000 0.981 16 E CA 0.724 57.199 56.400 0.126 0.000 0.830 16 E CB 0.282 30.098 29.700 0.193 0.000 0.775 16 E HN 0.218 nan 8.360 nan 0.000 0.470 17 G N 2.074 110.912 108.800 0.064 0.000 2.777 17 G HA2 -0.223 3.738 3.960 0.001 0.000 0.686 17 G HA3 -0.223 3.738 3.960 0.001 0.000 0.686 17 G C -0.757 174.175 174.900 0.053 0.000 1.177 17 G CA -0.078 45.046 45.100 0.040 0.000 0.775 17 G HN 0.134 nan 8.290 nan 0.000 0.613 18 E N 0.778 120.996 120.200 0.029 0.000 2.199 18 E HA 0.704 5.054 4.350 0.001 0.000 0.269 18 E C 0.066 176.676 176.600 0.017 0.000 0.899 18 E CA -1.079 55.345 56.400 0.041 0.000 0.772 18 E CB 0.957 30.673 29.700 0.027 0.000 1.155 18 E HN 0.569 nan 8.360 nan 0.000 0.408 19 R N 4.848 125.381 120.500 0.054 0.000 2.483 19 R HA 0.298 4.639 4.340 0.001 0.000 0.303 19 R C 0.365 176.727 176.300 0.103 0.000 0.987 19 R CA -0.413 55.706 56.100 0.030 0.000 0.881 19 R CB 1.067 31.312 30.300 -0.092 0.000 1.177 19 R HN 0.608 nan 8.270 nan 0.000 0.451 20 L N 1.432 122.693 121.223 0.063 0.000 2.591 20 L HA 0.169 4.509 4.340 0.001 0.000 0.228 20 L C 0.244 177.159 176.870 0.075 0.000 1.133 20 L CA 0.818 55.696 54.840 0.064 0.000 0.880 20 L CB -0.062 42.018 42.059 0.036 0.000 1.033 20 L HN 0.286 nan 8.230 nan 0.000 0.450 21 K N 0.777 121.233 120.400 0.093 0.000 2.221 21 K HA 0.579 4.900 4.320 0.001 0.000 0.258 21 K C -0.160 176.547 176.600 0.179 0.000 0.944 21 K CA -0.576 55.773 56.287 0.102 0.000 0.823 21 K CB 2.359 34.903 32.500 0.073 0.000 1.113 21 K HN -0.071 nan 8.250 nan 0.000 0.431 22 A N 2.718 125.627 122.820 0.148 0.000 2.520 22 A HA 0.248 4.569 4.320 0.001 0.000 0.235 22 A C -0.652 177.062 177.584 0.217 0.000 1.065 22 A CA 0.388 52.514 52.037 0.148 0.000 0.764 22 A CB -0.332 18.705 19.000 0.061 0.000 1.002 22 A HN 0.751 nan 8.150 nan 0.000 0.502 23 Y N -1.249 119.069 120.300 0.031 0.000 2.655 23 Y HA 0.724 5.274 4.550 0.001 0.000 0.336 23 Y C -0.263 175.650 175.900 0.022 0.000 1.154 23 Y CA -1.059 57.056 58.100 0.024 0.000 1.055 23 Y CB 0.863 39.338 38.460 0.026 0.000 1.295 23 Y HN 0.386 nan 8.280 nan 0.000 0.465 24 S N 2.363 118.082 115.700 0.031 0.000 2.442 24 S HA 0.209 4.680 4.470 0.001 0.000 0.297 24 S C -0.716 173.904 174.600 0.035 0.000 1.131 24 S CA -0.804 57.360 58.200 -0.060 0.000 1.092 24 S CB 0.388 63.593 63.200 0.009 0.000 0.998 24 S HN 0.747 nan 8.310 nan 0.000 0.478 25 D N 1.766 122.119 120.400 -0.079 0.000 2.346 25 D HA 0.025 4.666 4.640 0.001 0.000 0.249 25 D C 1.344 177.692 176.300 0.080 0.000 1.308 25 D CA -0.203 53.847 54.000 0.084 0.000 0.987 25 D CB 0.090 40.901 40.800 0.018 0.000 1.114 25 D HN 0.373 nan 8.370 nan 0.000 0.529 26 S N -0.831 114.920 115.700 0.086 0.000 2.474 26 S HA -0.123 4.348 4.470 0.001 0.000 0.235 26 S C 1.481 176.098 174.600 0.029 0.000 0.997 26 S CA 0.368 58.603 58.200 0.057 0.000 0.949 26 S CB -0.187 63.044 63.200 0.053 0.000 0.766 26 S HN 0.399 nan 8.310 nan 0.000 0.517 27 R N 0.674 121.182 120.500 0.014 0.000 2.290 27 R HA 0.412 4.753 4.340 0.001 0.000 0.197 27 R C 1.658 177.952 176.300 -0.010 0.000 0.913 27 R CA 0.580 56.678 56.100 -0.003 0.000 1.040 27 R CB -0.232 30.060 30.300 -0.014 0.000 0.992 27 R HN 0.553 nan 8.270 nan 0.000 0.500 28 G N -0.028 108.765 108.800 -0.011 0.000 2.168 28 G HA2 -0.194 3.766 3.960 0.001 0.000 0.197 28 G HA3 -0.194 3.766 3.960 0.001 0.000 0.197 28 G C -0.019 174.854 174.900 -0.045 0.000 0.997 28 G CA -0.459 44.629 45.100 -0.020 0.000 0.658 28 G HN 0.170 nan 8.290 nan 0.000 0.513 29 I N 2.269 122.799 120.570 -0.066 0.000 2.371 29 I HA 0.287 4.457 4.170 0.001 0.000 0.290 29 I C -1.997 174.030 176.117 -0.150 0.000 1.028 29 I CA -2.244 58.999 61.300 -0.095 0.000 1.345 29 I CB 1.329 39.272 38.000 -0.094 0.000 1.407 29 I HN -0.151 nan 8.210 nan 0.000 0.501 30 P HA 0.102 nan 4.420 nan 0.000 0.267 30 P C -0.819 176.339 177.300 -0.237 0.000 1.205 30 P CA 0.218 63.212 63.100 -0.176 0.000 0.765 30 P CB 0.589 32.230 31.700 -0.100 0.000 0.828 31 T N 3.423 117.732 114.554 -0.409 0.000 2.900 31 T HA 0.724 5.075 4.350 0.001 0.000 0.303 31 T C -0.582 173.949 174.700 -0.282 0.000 1.142 31 T CA -0.384 61.472 62.100 -0.407 0.000 1.007 31 T CB 1.291 69.771 68.868 -0.648 0.000 1.156 31 T HN 0.277 nan 8.240 nan 0.000 0.490 32 I N -0.116 120.469 120.570 0.025 0.000 3.181 32 I HA 0.585 4.755 4.170 0.001 0.000 0.311 32 I C 0.622 176.877 176.117 0.231 0.000 1.287 32 I CA 0.186 61.597 61.300 0.184 0.000 0.958 32 I CB 1.685 39.770 38.000 0.143 0.000 1.294 32 I HN 0.902 nan 8.210 nan 0.000 0.467 33 G N 2.930 111.849 108.800 0.199 0.000 2.556 33 G HA2 -0.232 3.729 3.960 0.001 0.000 0.283 33 G HA3 -0.232 3.729 3.960 0.001 0.000 0.283 33 G C -0.478 174.531 174.900 0.182 0.000 1.177 33 G CA 0.096 45.284 45.100 0.147 0.000 0.978 33 G HN 0.943 nan 8.290 nan 0.000 0.554 34 V N 1.586 121.603 119.914 0.171 0.000 2.204 34 V HA 0.580 4.700 4.120 0.001 0.000 0.264 34 V C 1.348 177.626 176.094 0.307 0.000 1.106 34 V CA 0.900 63.318 62.300 0.195 0.000 0.947 34 V CB -0.195 31.684 31.823 0.094 0.000 1.164 34 V HN 2.695 nan 8.190 nan 0.000 0.461 35 G N 2.568 111.552 108.800 0.306 0.000 2.160 35 G HA2 -0.300 3.661 3.960 0.001 0.000 0.251 35 G HA3 -0.300 3.661 3.960 0.001 0.000 0.251 35 G C 0.078 175.123 174.900 0.242 0.000 1.008 35 G CA 0.547 45.814 45.100 0.279 0.000 0.724 35 G HN 0.908 nan 8.290 nan 0.000 0.514 36 H N 0.417 119.568 119.070 0.135 0.000 2.690 36 H HA 0.541 5.098 4.556 0.001 0.000 0.314 36 H C 1.655 177.003 175.328 0.033 0.000 1.069 36 H CA 1.098 57.204 56.048 0.096 0.000 1.436 36 H CB 1.124 30.935 29.762 0.081 0.000 1.462 36 H HN 0.242 nan 8.280 nan 0.000 0.511 37 T N 0.441 114.700 114.554 -0.493 0.000 2.959 37 T HA 0.302 4.652 4.350 0.001 0.000 0.254 37 T C 1.180 175.659 174.700 -0.368 0.000 1.003 37 T CA 0.076 61.978 62.100 -0.329 0.000 0.950 37 T CB 0.100 68.849 68.868 -0.198 0.000 1.090 37 T HN 0.565 nan 8.240 nan 0.000 0.503 38 G N 1.444 109.866 108.800 -0.630 0.000 2.553 38 G HA2 0.470 4.431 3.960 0.001 0.000 0.278 38 G HA3 0.470 4.431 3.960 0.001 0.000 0.278 38 G C -0.502 174.382 174.900 -0.028 0.000 1.349 38 G CA -0.919 44.028 45.100 -0.255 0.000 1.037 38 G HN 0.422 nan 8.290 nan 0.000 0.508 39 K N -1.443 119.008 120.400 0.084 0.000 2.219 39 K HA 0.385 4.706 4.320 0.001 0.000 0.258 39 K C -0.708 176.032 176.600 0.233 0.000 1.008 39 K CA -0.153 56.209 56.287 0.124 0.000 0.928 39 K CB 1.347 33.889 32.500 0.071 0.000 0.983 39 K HN 0.089 nan 8.250 nan 0.000 0.484 40 V N 2.730 122.728 119.914 0.140 0.000 2.444 40 V HA 0.059 4.179 4.120 0.001 0.000 0.294 40 V C -0.511 175.607 176.094 0.040 0.000 1.022 40 V CA -0.617 61.728 62.300 0.074 0.000 0.850 40 V CB 1.435 33.288 31.823 0.050 0.000 0.992 40 V HN 0.858 nan 8.190 nan 0.000 0.426 41 D N 4.040 124.453 120.400 0.022 0.000 2.811 41 D HA -0.207 4.433 4.640 0.001 0.000 0.231 41 D C 1.313 177.627 176.300 0.023 0.000 1.157 41 D CA 1.807 55.817 54.000 0.017 0.000 0.716 41 D CB -1.087 39.719 40.800 0.011 0.000 1.077 41 D HN 1.487 nan 8.370 nan 0.000 0.428 42 G N -1.048 107.771 108.800 0.031 0.000 2.176 42 G HA2 -0.308 3.652 3.960 0.001 0.000 0.253 42 G HA3 -0.308 3.652 3.960 0.001 0.000 0.253 42 G C 0.092 175.009 174.900 0.027 0.000 0.979 42 G CA 0.241 45.357 45.100 0.028 0.000 0.641 42 G HN 0.437 nan 8.290 nan 0.000 0.530 43 N N 0.475 119.194 118.700 0.032 0.000 2.319 43 N HA 0.598 5.339 4.740 0.001 0.000 0.305 43 N C 0.302 175.832 175.510 0.034 0.000 1.103 43 N CA 0.238 53.305 53.050 0.028 0.000 0.815 43 N CB 1.736 40.238 38.487 0.025 0.000 1.288 43 N HN 0.533 nan 8.380 nan 0.000 0.493 44 S N -0.426 115.287 115.700 0.021 0.000 2.572 44 S HA 0.197 4.668 4.470 0.001 0.000 0.279 44 S C 0.480 175.093 174.600 0.022 0.000 1.341 44 S CA -0.802 57.408 58.200 0.016 0.000 1.043 44 S CB 0.383 63.582 63.200 -0.001 0.000 0.887 44 S HN 0.275 nan 8.310 nan 0.000 0.516 45 V N 2.566 122.493 119.914 0.022 0.000 2.540 45 V HA 0.486 4.606 4.120 0.001 0.000 0.297 45 V C 0.736 176.828 176.094 -0.003 0.000 1.024 45 V CA 0.910 63.222 62.300 0.020 0.000 1.105 45 V CB -0.513 31.316 31.823 0.010 0.000 0.938 45 V HN 1.238 nan 8.190 nan 0.000 0.482 46 A N 4.028 126.851 122.820 0.006 0.000 2.612 46 A HA 0.652 4.972 4.320 0.001 0.000 0.293 46 A C -0.210 177.383 177.584 0.014 0.000 1.075 46 A CA -0.409 51.629 52.037 0.001 0.000 0.680 46 A CB 1.417 20.419 19.000 0.004 0.000 1.279 46 A HN 0.749 nan 8.150 nan 0.000 0.411 47 S N -0.304 115.404 115.700 0.015 0.000 2.575 47 S HA 0.401 4.872 4.470 0.001 0.000 0.295 47 S C 1.460 176.076 174.600 0.027 0.000 1.267 47 S CA 2.007 60.223 58.200 0.027 0.000 1.074 47 S CB -0.196 63.018 63.200 0.024 0.000 0.829 47 S HN 2.633 nan 8.310 nan 0.000 0.497 48 G N 4.023 112.843 108.800 0.034 0.000 2.238 48 G HA2 -0.236 3.725 3.960 0.001 0.000 0.217 48 G HA3 -0.236 3.725 3.960 0.001 0.000 0.217 48 G C 0.165 175.084 174.900 0.032 0.000 0.996 48 G CA 0.124 45.242 45.100 0.030 0.000 0.632 48 G HN 0.806 nan 8.290 nan 0.000 0.503 49 M N 2.426 122.048 119.600 0.036 0.000 2.217 49 M HA 0.553 5.033 4.480 0.001 0.000 0.354 49 M C -0.481 175.846 176.300 0.046 0.000 1.225 49 M CA 0.756 56.079 55.300 0.038 0.000 1.137 49 M CB 0.658 33.283 32.600 0.042 0.000 1.576 49 M HN 0.150 nan 8.290 nan 0.000 0.461 50 T N 6.681 121.257 114.554 0.038 0.000 2.916 50 T HA 0.651 5.001 4.350 0.001 0.000 0.298 50 T C -0.588 174.129 174.700 0.029 0.000 1.031 50 T CA -0.708 61.414 62.100 0.037 0.000 0.993 50 T CB 1.336 70.222 68.868 0.030 0.000 1.045 50 T HN 0.713 nan 8.240 nan 0.000 0.454 51 I N -0.615 119.973 120.570 0.030 0.000 3.108 51 I HA 0.846 5.016 4.170 0.001 0.000 0.312 51 I C 0.259 176.383 176.117 0.013 0.000 1.095 51 I CA -1.155 60.155 61.300 0.017 0.000 1.000 51 I CB 2.231 40.238 38.000 0.012 0.000 1.229 51 I HN 0.640 nan 8.210 nan 0.000 0.454 52 T N 0.053 114.609 114.554 0.003 0.000 2.847 52 T HA 0.572 4.922 4.350 0.001 0.000 0.279 52 T C 1.072 175.770 174.700 -0.002 0.000 0.984 52 T CA -0.109 61.991 62.100 0.000 0.000 0.988 52 T CB 1.583 70.449 68.868 -0.004 0.000 1.040 52 T HN 0.856 nan 8.240 nan 0.000 0.528 53 A N -0.136 122.683 122.820 -0.003 0.000 1.930 53 A HA -0.046 4.274 4.320 0.001 0.000 0.217 53 A C 2.280 179.856 177.584 -0.014 0.000 1.175 53 A CA 1.756 53.790 52.037 -0.006 0.000 0.627 53 A CB -1.123 17.874 19.000 -0.006 0.000 0.815 53 A HN 1.046 nan 8.150 nan 0.000 0.443 54 E N -0.075 120.115 120.200 -0.015 0.000 2.058 54 E HA -0.303 4.048 4.350 0.001 0.000 0.194 54 E C 2.029 178.612 176.600 -0.028 0.000 0.997 54 E CA 1.777 58.164 56.400 -0.021 0.000 0.801 54 E CB -0.123 29.566 29.700 -0.018 0.000 0.746 54 E HN 0.420 nan 8.360 nan 0.000 0.450 55 K N 0.738 121.121 120.400 -0.028 0.000 2.057 55 K HA -0.117 4.204 4.320 0.001 0.000 0.207 55 K C 2.183 178.749 176.600 -0.057 0.000 1.049 55 K CA 1.772 58.033 56.287 -0.043 0.000 0.931 55 K CB -0.760 31.718 32.500 -0.037 0.000 0.714 55 K HN 0.073 nan 8.250 nan 0.000 0.440 56 S N -0.510 115.168 115.700 -0.036 0.000 2.359 56 S HA -0.142 4.328 4.470 0.001 0.000 0.224 56 S C 1.971 176.547 174.600 -0.040 0.000 1.035 56 S CA 1.947 60.130 58.200 -0.029 0.000 1.018 56 S CB -0.527 62.674 63.200 0.001 0.000 0.876 56 S HN 0.454 nan 8.310 nan 0.000 0.448 57 S N 1.052 116.729 115.700 -0.039 0.000 2.368 57 S HA -0.059 4.412 4.470 0.001 0.000 0.224 57 S C 1.803 176.370 174.600 -0.055 0.000 1.029 57 S CA 1.266 59.438 58.200 -0.047 0.000 0.988 57 S CB -0.400 62.776 63.200 -0.040 0.000 0.838 57 S HN 0.638 nan 8.310 nan 0.000 0.462 58 E N 0.900 121.068 120.200 -0.053 0.000 2.106 58 E HA -0.049 4.301 4.350 0.001 0.000 0.192 58 E C 1.998 178.559 176.600 -0.066 0.000 0.984 58 E CA 0.728 57.096 56.400 -0.053 0.000 0.806 58 E CB -0.256 29.416 29.700 -0.046 0.000 0.750 58 E HN 0.409 nan 8.360 nan 0.000 0.458 59 L N 0.528 121.689 121.223 -0.103 0.000 2.046 59 L HA -0.191 4.149 4.340 0.001 0.000 0.208 59 L C 2.513 179.357 176.870 -0.042 0.000 1.077 59 L CA 0.483 55.229 54.840 -0.156 0.000 0.747 59 L CB -0.315 41.525 42.059 -0.365 0.000 0.896 59 L HN 0.192 nan 8.230 nan 0.000 0.432 60 L N -0.002 121.197 121.223 -0.041 0.000 2.056 60 L HA -0.188 4.153 4.340 0.001 0.000 0.207 60 L C 2.453 179.274 176.870 -0.081 0.000 1.078 60 L CA 1.777 56.585 54.840 -0.054 0.000 0.749 60 L CB -0.509 41.484 42.059 -0.111 0.000 0.901 60 L HN 0.081 nan 8.230 nan 0.000 0.433 61 K N -0.697 119.661 120.400 -0.070 0.000 2.103 61 K HA -0.229 4.092 4.320 0.001 0.000 0.207 61 K C 2.051 178.632 176.600 -0.031 0.000 1.048 61 K CA 1.505 57.754 56.287 -0.062 0.000 0.930 61 K CB -0.096 32.375 32.500 -0.048 0.000 0.716 61 K HN 0.269 nan 8.250 nan 0.000 0.444 62 E N 1.445 121.645 120.200 -0.001 0.000 2.072 62 E HA -0.151 4.200 4.350 0.001 0.000 0.190 62 E C 1.285 177.939 176.600 0.090 0.000 0.982 62 E CA 1.418 57.842 56.400 0.040 0.000 0.803 62 E CB -0.092 29.636 29.700 0.046 0.000 0.755 62 E HN 0.129 nan 8.360 nan 0.000 0.453 63 D N -0.086 120.393 120.400 0.132 0.000 2.263 63 D HA -0.105 4.535 4.640 0.001 0.000 0.208 63 D C 1.495 177.886 176.300 0.151 0.000 0.971 63 D CA 0.549 54.694 54.000 0.241 0.000 0.867 63 D CB -0.006 41.007 40.800 0.355 0.000 0.929 63 D HN 0.278 nan 8.370 nan 0.000 0.492 64 L N 0.470 121.667 121.223 -0.043 0.000 2.610 64 L HA -0.027 4.313 4.340 0.001 0.000 0.232 64 L C 2.309 179.041 176.870 -0.231 0.000 1.149 64 L CA 0.164 54.853 54.840 -0.252 0.000 0.872 64 L CB -0.125 41.781 42.059 -0.256 0.000 0.992 64 L HN -0.020 nan 8.230 nan 0.000 0.447 65 Q N 0.768 120.535 119.800 -0.054 0.000 2.135 65 Q HA -0.221 4.120 4.340 0.001 0.000 0.204 65 Q C 2.166 178.188 176.000 0.038 0.000 0.981 65 Q CA 2.233 58.042 55.803 0.010 0.000 0.856 65 Q CB -0.188 28.597 28.738 0.079 0.000 0.902 65 Q HN 0.735 nan 8.270 nan 0.000 0.425 66 W N -0.707 120.626 121.300 0.054 0.000 2.402 66 W HA -0.082 4.578 4.660 0.001 0.000 0.286 66 W C 1.334 177.867 176.519 0.024 0.000 1.221 66 W CA 0.638 58.005 57.345 0.038 0.000 1.257 66 W CB -0.785 28.693 29.460 0.031 0.000 1.120 66 W HN -0.020 nan 8.180 nan 0.000 0.551 67 V N 2.141 121.637 119.914 -0.697 0.000 2.307 67 V HA -0.285 3.835 4.120 0.001 0.000 0.245 67 V C 2.535 178.441 176.094 -0.313 0.000 1.045 67 V CA 2.498 64.386 62.300 -0.688 0.000 1.024 67 V CB -0.936 30.349 31.823 -0.897 0.000 0.651 67 V HN 0.093 nan 8.190 nan 0.000 0.449 68 E N 0.040 120.116 120.200 -0.207 0.000 2.118 68 E HA -0.248 4.103 4.350 0.001 0.000 0.195 68 E C 1.925 178.538 176.600 0.022 0.000 0.992 68 E CA 1.514 57.890 56.400 -0.040 0.000 0.804 68 E CB -0.219 29.514 29.700 0.054 0.000 0.741 68 E HN 0.585 nan 8.360 nan 0.000 0.458 69 D N 0.394 120.817 120.400 0.039 0.000 2.144 69 D HA -0.086 4.554 4.640 0.001 0.000 0.200 69 D C 1.884 178.242 176.300 0.096 0.000 0.978 69 D CA 1.168 55.218 54.000 0.083 0.000 0.833 69 D CB -0.226 40.641 40.800 0.111 0.000 0.961 69 D HN 0.166 nan 8.370 nan 0.000 0.470 70 A N 0.690 123.569 122.820 0.098 0.000 1.902 70 A HA -0.130 4.190 4.320 0.001 0.000 0.217 70 A C 2.350 180.011 177.584 0.128 0.000 1.181 70 A CA 0.860 52.980 52.037 0.138 0.000 0.623 70 A CB -0.675 18.434 19.000 0.181 0.000 0.818 70 A HN 0.186 nan 8.150 nan 0.000 0.443 71 I N -0.420 120.163 120.570 0.023 0.000 2.179 71 I HA -0.227 3.944 4.170 0.001 0.000 0.242 71 I C 2.698 178.887 176.117 0.119 0.000 1.088 71 I CA 1.492 62.816 61.300 0.041 0.000 1.357 71 I CB -0.349 37.573 38.000 -0.130 0.000 1.051 71 I HN 0.222 nan 8.210 nan 0.000 0.409 72 S N 0.557 116.326 115.700 0.114 0.000 2.382 72 S HA -0.163 4.308 4.470 0.001 0.000 0.228 72 S C 2.137 176.797 174.600 0.100 0.000 1.027 72 S CA 1.837 60.105 58.200 0.114 0.000 0.991 72 S CB -0.232 63.026 63.200 0.097 0.000 0.823 72 S HN 0.576 nan 8.310 nan 0.000 0.469 73 S N 1.008 116.769 115.700 0.101 0.000 2.425 73 S HA 0.197 4.667 4.470 0.001 0.000 0.225 73 S C 1.642 176.295 174.600 0.089 0.000 1.024 73 S CA 0.486 58.739 58.200 0.088 0.000 0.951 73 S CB -0.248 63.005 63.200 0.088 0.000 0.796 73 S HN 0.370 nan 8.310 nan 0.000 0.498 74 L N 0.870 122.165 121.223 0.119 0.000 2.425 74 L HA 0.316 4.656 4.340 0.001 0.000 0.215 74 L C -0.025 176.904 176.870 0.097 0.000 1.065 74 L CA 0.032 54.933 54.840 0.102 0.000 0.842 74 L CB 0.221 42.360 42.059 0.134 0.000 1.033 74 L HN 0.110 nan 8.230 nan 0.000 0.474 75 V N 1.458 121.458 119.914 0.144 0.000 2.432 75 V HA 0.214 4.334 4.120 0.001 0.000 0.275 75 V C 0.660 176.817 176.094 0.105 0.000 1.043 75 V CA -0.334 62.050 62.300 0.139 0.000 0.925 75 V CB 1.276 33.215 31.823 0.194 0.000 0.985 75 V HN 0.286 nan 8.190 nan 0.000 0.466 76 R N 2.968 123.515 120.500 0.078 0.000 2.577 76 R HA 0.272 4.613 4.340 0.001 0.000 0.344 76 R C -0.240 176.103 176.300 0.072 0.000 1.037 76 R CA 0.166 56.305 56.100 0.065 0.000 1.102 76 R CB 0.822 31.148 30.300 0.042 0.000 1.313 76 R HN 0.649 nan 8.270 nan 0.000 0.561 77 V N -1.969 118.002 119.914 0.096 0.000 3.074 77 V HA 0.703 4.823 4.120 0.001 0.000 0.314 77 V C -2.721 173.481 176.094 0.180 0.000 1.117 77 V CA -2.885 59.491 62.300 0.127 0.000 1.014 77 V CB 2.178 34.061 31.823 0.101 0.000 1.057 77 V HN -0.157 nan 8.190 nan 0.000 0.438 78 P HA 0.490 nan 4.420 nan 0.000 0.271 78 P C -1.058 176.376 177.300 0.223 0.000 1.216 78 P CA 0.035 63.236 63.100 0.169 0.000 0.776 78 P CB 0.388 32.156 31.700 0.113 0.000 0.881 79 L N 2.519 123.834 121.223 0.154 0.000 2.385 79 L HA 0.416 4.757 4.340 0.001 0.000 0.273 79 L C 0.583 177.468 176.870 0.024 0.000 0.990 79 L CA -1.076 53.842 54.840 0.129 0.000 0.821 79 L CB 1.754 43.948 42.059 0.225 0.000 1.279 79 L HN 0.399 nan 8.230 nan 0.000 0.412 80 N N 1.126 119.785 118.700 -0.068 0.000 2.347 80 N HA 0.024 4.765 4.740 0.001 0.000 0.253 80 N C 0.473 175.953 175.510 -0.051 0.000 1.274 80 N CA -0.439 52.558 53.050 -0.088 0.000 0.941 80 N CB 0.573 38.977 38.487 -0.138 0.000 1.200 80 N HN 0.555 nan 8.380 nan 0.000 0.514 81 Q N -0.327 119.437 119.800 -0.059 0.000 2.119 81 Q HA -0.034 4.307 4.340 0.001 0.000 0.201 81 Q C 0.905 176.910 176.000 0.008 0.000 0.972 81 Q CA 1.582 57.367 55.803 -0.029 0.000 0.847 81 Q CB -0.281 28.422 28.738 -0.059 0.000 0.903 81 Q HN 0.638 nan 8.270 nan 0.000 0.433 82 N N -0.006 118.665 118.700 -0.048 0.000 2.084 82 N HA -0.157 4.583 4.740 0.001 0.000 0.190 82 N C 1.640 177.108 175.510 -0.070 0.000 1.030 82 N CA 1.462 54.480 53.050 -0.053 0.000 0.849 82 N CB -0.234 38.200 38.487 -0.088 0.000 1.012 82 N HN 0.428 nan 8.380 nan 0.000 0.423 83 Q N -0.412 119.259 119.800 -0.214 0.000 2.061 83 Q HA -0.185 4.155 4.340 0.001 0.000 0.204 83 Q C 1.845 177.882 176.000 0.062 0.000 0.984 83 Q CA 1.471 57.061 55.803 -0.355 0.000 0.846 83 Q CB -0.321 28.022 28.738 -0.657 0.000 0.902 83 Q HN 0.463 nan 8.270 nan 0.000 0.421 84 Y N 1.790 122.072 120.300 -0.030 0.000 2.128 84 Y HA -0.280 4.271 4.550 0.001 0.000 0.284 84 Y C 1.776 177.685 175.900 0.015 0.000 1.154 84 Y CA 1.825 59.932 58.100 0.012 0.000 1.149 84 Y CB -0.008 38.440 38.460 -0.021 0.000 0.976 84 Y HN 0.117 nan 8.280 nan 0.000 0.505 85 D N -0.121 120.393 120.400 0.190 0.000 2.144 85 D HA -0.172 4.468 4.640 0.001 0.000 0.199 85 D C 2.225 178.562 176.300 0.060 0.000 0.984 85 D CA 1.379 55.438 54.000 0.099 0.000 0.834 85 D CB -0.536 40.310 40.800 0.076 0.000 0.955 85 D HN 0.492 nan 8.370 nan 0.000 0.465 86 A N 0.508 123.406 122.820 0.129 0.000 1.898 86 A HA -0.136 4.185 4.320 0.001 0.000 0.216 86 A C 2.270 180.043 177.584 0.315 0.000 1.181 86 A CA 1.227 53.404 52.037 0.233 0.000 0.620 86 A CB -0.535 18.632 19.000 0.278 0.000 0.819 86 A HN 0.134 nan 8.150 nan 0.000 0.442 87 M N -0.944 118.812 119.600 0.260 0.000 2.108 87 M HA -0.216 4.264 4.480 0.001 0.000 0.261 87 M C 2.345 178.497 176.300 -0.247 0.000 1.066 87 M CA 1.468 56.769 55.300 0.003 0.000 1.107 87 M CB -0.703 31.852 32.600 -0.075 0.000 1.356 87 M HN 0.553 nan 8.290 nan 0.000 0.406 88 C N -0.761 118.375 119.300 -0.272 0.000 2.413 88 C HA -0.145 4.316 4.460 0.001 0.000 0.276 88 C C 3.223 178.102 174.990 -0.185 0.000 1.248 88 C CA 1.505 60.338 59.018 -0.309 0.000 1.742 88 C CB -0.985 26.591 27.740 -0.273 0.000 2.017 88 C HN 0.624 nan 8.230 nan 0.000 0.481 89 S N 0.189 115.845 115.700 -0.073 0.000 2.368 89 S HA -0.141 4.329 4.470 0.001 0.000 0.224 89 S C 1.768 176.385 174.600 0.028 0.000 1.029 89 S CA 1.458 59.662 58.200 0.006 0.000 0.988 89 S CB -0.381 62.853 63.200 0.056 0.000 0.838 89 S HN 0.491 nan 8.310 nan 0.000 0.462 90 L N 1.658 122.868 121.223 -0.022 0.000 1.994 90 L HA 0.038 4.379 4.340 0.001 0.000 0.208 90 L C 2.057 178.794 176.870 -0.221 0.000 1.071 90 L CA 1.879 56.631 54.840 -0.147 0.000 0.745 90 L CB -0.652 41.161 42.059 -0.410 0.000 0.892 90 L HN 0.421 nan 8.230 nan 0.000 0.431 91 I N -1.487 118.894 120.570 -0.314 0.000 2.252 91 I HA -0.279 3.892 4.170 0.001 0.000 0.245 91 I C 2.313 178.385 176.117 -0.076 0.000 1.102 91 I CA 1.284 62.396 61.300 -0.313 0.000 1.385 91 I CB -0.434 37.229 38.000 -0.562 0.000 1.064 91 I HN 0.264 nan 8.210 nan 0.000 0.414 92 F N 1.819 121.618 119.950 -0.252 0.000 2.202 92 F HA -0.275 4.253 4.527 0.001 0.000 0.301 92 F C 2.158 177.999 175.800 0.068 0.000 1.082 92 F CA 2.002 59.934 58.000 -0.115 0.000 1.313 92 F CB -0.476 38.428 39.000 -0.161 0.000 1.024 92 F HN 0.124 nan 8.300 nan 0.000 0.495 93 N N 0.572 119.322 118.700 0.083 0.000 2.124 93 N HA -0.154 4.586 4.740 0.001 0.000 0.188 93 N C 2.040 177.525 175.510 -0.043 0.000 1.045 93 N CA 1.625 54.681 53.050 0.010 0.000 0.846 93 N CB -0.211 38.307 38.487 0.052 0.000 1.020 93 N HN 0.437 nan 8.380 nan 0.000 0.432 94 I N -2.309 118.199 120.570 -0.103 0.000 3.059 94 I HA 0.353 4.523 4.170 0.001 0.000 0.270 94 I C 0.800 176.842 176.117 -0.126 0.000 1.238 94 I CA 0.369 61.562 61.300 -0.178 0.000 1.478 94 I CB -0.229 37.459 38.000 -0.519 0.000 1.097 94 I HN 0.195 nan 8.210 nan 0.000 0.455 95 G N 2.139 110.933 108.800 -0.010 0.000 2.699 95 G HA2 -0.255 3.705 3.960 0.001 0.000 0.686 95 G HA3 -0.255 3.705 3.960 0.001 0.000 0.686 95 G C 0.175 175.141 174.900 0.109 0.000 1.301 95 G CA 0.074 45.208 45.100 0.056 0.000 0.816 95 G HN 0.420 nan 8.290 nan 0.000 0.595 96 K N -0.203 120.287 120.400 0.150 0.000 2.026 96 K HA -0.047 4.273 4.320 0.001 0.000 0.208 96 K C 2.687 179.363 176.600 0.126 0.000 1.048 96 K CA 2.258 58.680 56.287 0.225 0.000 0.929 96 K CB -0.368 32.233 32.500 0.170 0.000 0.713 96 K HN 0.445 nan 8.250 nan 0.000 0.439 97 S N 0.553 116.269 115.700 0.026 0.000 2.368 97 S HA -0.095 4.376 4.470 0.001 0.000 0.224 97 S C 2.033 176.644 174.600 0.018 0.000 1.029 97 S CA 1.039 59.248 58.200 0.014 0.000 0.988 97 S CB -0.236 62.956 63.200 -0.013 0.000 0.838 97 S HN 0.525 nan 8.310 nan 0.000 0.462 98 A N 1.157 123.972 122.820 -0.007 0.000 1.902 98 A HA -0.086 4.234 4.320 0.001 0.000 0.217 98 A C 1.901 179.426 177.584 -0.098 0.000 1.181 98 A CA 1.456 53.467 52.037 -0.042 0.000 0.623 98 A CB -0.874 17.982 19.000 -0.240 0.000 0.818 98 A HN 0.485 nan 8.150 nan 0.000 0.443 99 F N 1.134 120.928 119.950 -0.260 0.000 2.134 99 F HA -0.063 4.465 4.527 0.001 0.000 0.299 99 F C 2.485 178.234 175.800 -0.085 0.000 1.097 99 F CA 1.012 58.874 58.000 -0.231 0.000 1.264 99 F CB -0.589 38.295 39.000 -0.194 0.000 1.001 99 F HN 0.240 nan 8.300 nan 0.000 0.479 100 A N -0.047 122.679 122.820 -0.156 0.000 1.978 100 A HA -0.047 4.273 4.320 0.001 0.000 0.220 100 A C 2.292 179.762 177.584 -0.189 0.000 1.170 100 A CA 1.596 53.507 52.037 -0.211 0.000 0.636 100 A CB -1.649 17.325 19.000 -0.044 0.000 0.810 100 A HN 0.496 nan 8.150 nan 0.000 0.448 101 G N -0.374 108.374 108.800 -0.087 0.000 3.189 101 G HA2 0.322 4.282 3.960 0.001 0.000 0.225 101 G HA3 0.322 4.282 3.960 0.001 0.000 0.225 101 G C 0.650 175.558 174.900 0.013 0.000 1.159 101 G CA 0.675 45.759 45.100 -0.027 0.000 0.763 101 G HN 0.694 nan 8.290 nan 0.000 0.549 102 S N -0.527 115.158 115.700 -0.024 0.000 2.617 102 S HA 0.321 4.791 4.470 0.001 0.000 0.269 102 S C 1.665 176.281 174.600 0.027 0.000 1.292 102 S CA 0.493 58.774 58.200 0.134 0.000 1.010 102 S CB 1.476 64.782 63.200 0.177 0.000 0.944 102 S HN 0.248 nan 8.310 nan 0.000 0.536 103 T N -0.546 114.063 114.554 0.091 0.000 2.867 103 T HA -0.091 4.259 4.350 0.001 0.000 0.268 103 T C 1.704 176.422 174.700 0.030 0.000 1.057 103 T CA 1.092 63.212 62.100 0.032 0.000 1.136 103 T CB -0.883 67.995 68.868 0.018 0.000 0.874 103 T HN 0.409 nan 8.240 nan 0.000 0.466 104 V N 1.726 121.687 119.914 0.078 0.000 2.252 104 V HA -0.136 3.985 4.120 0.001 0.000 0.249 104 V C 2.591 178.681 176.094 -0.006 0.000 1.056 104 V CA 1.932 64.263 62.300 0.052 0.000 1.022 104 V CB -0.995 30.844 31.823 0.026 0.000 0.641 104 V HN 0.428 nan 8.190 nan 0.000 0.445 105 L N 0.336 121.461 121.223 -0.163 0.000 2.017 105 L HA -0.159 4.181 4.340 0.001 0.000 0.208 105 L C 2.607 179.396 176.870 -0.134 0.000 1.073 105 L CA 2.312 56.993 54.840 -0.264 0.000 0.745 105 L CB -0.838 40.808 42.059 -0.689 0.000 0.894 105 L HN 0.259 nan 8.230 nan 0.000 0.432 106 R N -1.167 119.264 120.500 -0.115 0.000 2.083 106 R HA -0.195 4.146 4.340 0.001 0.000 0.237 106 R C 2.240 178.508 176.300 -0.053 0.000 1.137 106 R CA 1.799 57.855 56.100 -0.073 0.000 0.951 106 R CB -0.224 30.044 30.300 -0.053 0.000 0.851 106 R HN 0.485 nan 8.270 nan 0.000 0.434 107 Q N 0.477 120.254 119.800 -0.039 0.000 2.079 107 Q HA -0.137 4.204 4.340 0.001 0.000 0.200 107 Q C 2.342 178.298 176.000 -0.074 0.000 0.974 107 Q CA 1.211 56.992 55.803 -0.037 0.000 0.840 107 Q CB -0.195 28.538 28.738 -0.009 0.000 0.898 107 Q HN 0.435 nan 8.270 nan 0.000 0.430 108 L N 1.100 122.288 121.223 -0.059 0.000 1.990 108 L HA -0.240 4.100 4.340 0.001 0.000 0.213 108 L C 1.895 178.672 176.870 -0.154 0.000 1.072 108 L CA 1.175 55.953 54.840 -0.104 0.000 0.755 108 L CB -0.439 41.642 42.059 0.037 0.000 0.889 108 L HN 0.214 nan 8.230 nan 0.000 0.432 109 N N -0.276 118.378 118.700 -0.077 0.000 2.459 109 N HA -0.066 4.674 4.740 0.001 0.000 0.181 109 N C 1.587 177.064 175.510 -0.056 0.000 1.046 109 N CA 0.848 53.867 53.050 -0.052 0.000 0.904 109 N CB -0.055 38.413 38.487 -0.033 0.000 0.964 109 N HN 0.328 nan 8.380 nan 0.000 0.444 110 L N 0.309 121.490 121.223 -0.070 0.000 2.591 110 L HA 0.143 4.484 4.340 0.001 0.000 0.228 110 L C 0.413 177.244 176.870 -0.064 0.000 1.133 110 L CA 0.140 54.950 54.840 -0.050 0.000 0.880 110 L CB -0.070 41.968 42.059 -0.035 0.000 1.033 110 L HN 0.013 nan 8.230 nan 0.000 0.450 111 K N 0.269 120.575 120.400 -0.156 0.000 3.192 111 K HA -0.156 4.165 4.320 0.001 0.000 0.278 111 K C -0.456 176.072 176.600 -0.120 0.000 1.164 111 K CA 0.251 56.407 56.287 -0.220 0.000 0.816 111 K CB -1.371 31.148 32.500 0.031 0.000 1.256 111 K HN 0.284 nan 8.250 nan 0.000 0.497 112 N N 0.988 119.606 118.700 -0.137 0.000 3.083 112 N HA 0.118 4.859 4.740 0.001 0.000 0.260 112 N C 0.413 175.938 175.510 0.024 0.000 1.163 112 N CA -0.040 53.007 53.050 -0.005 0.000 1.060 112 N CB 0.088 38.576 38.487 0.002 0.000 1.345 112 N HN 0.191 nan 8.380 nan 0.000 0.515 113 Y N 0.621 121.009 120.300 0.147 0.000 2.200 113 Y HA -0.194 4.356 4.550 0.001 0.000 0.290 113 Y C 2.470 178.502 175.900 0.221 0.000 1.137 113 Y CA 1.161 59.408 58.100 0.245 0.000 1.163 113 Y CB 0.085 38.698 38.460 0.255 0.000 0.988 113 Y HN 0.334 nan 8.280 nan 0.000 0.518 114 Q N 0.535 120.512 119.800 0.295 0.000 2.084 114 Q HA -0.160 4.181 4.340 0.001 0.000 0.202 114 Q C 2.324 178.384 176.000 0.099 0.000 0.978 114 Q CA 1.870 57.781 55.803 0.180 0.000 0.844 114 Q CB -0.517 28.299 28.738 0.131 0.000 0.898 114 Q HN 0.408 nan 8.270 nan 0.000 0.426 115 A N 0.083 122.953 122.820 0.084 0.000 1.933 115 A HA -0.025 4.295 4.320 0.001 0.000 0.218 115 A C 2.258 179.865 177.584 0.038 0.000 1.175 115 A CA 1.706 53.772 52.037 0.049 0.000 0.628 115 A CB -1.071 17.952 19.000 0.037 0.000 0.814 115 A HN 0.511 nan 8.150 nan 0.000 0.444 116 A N -0.007 122.834 122.820 0.034 0.000 1.902 116 A HA 0.153 4.474 4.320 0.001 0.000 0.217 116 A C 2.516 180.076 177.584 -0.040 0.000 1.181 116 A CA 2.083 54.129 52.037 0.013 0.000 0.623 116 A CB -1.045 17.973 19.000 0.029 0.000 0.818 116 A HN 1.039 nan 8.150 nan 0.000 0.443 117 A N 0.132 122.804 122.820 -0.247 0.000 1.877 117 A HA -0.207 4.114 4.320 0.001 0.000 0.216 117 A C 1.758 179.283 177.584 -0.099 0.000 1.186 117 A CA 1.961 53.727 52.037 -0.451 0.000 0.620 117 A CB -0.657 18.156 19.000 -0.311 0.000 0.822 117 A HN 0.458 nan 8.150 nan 0.000 0.443 118 D N 0.050 120.445 120.400 -0.008 0.000 2.178 118 D HA -0.030 4.611 4.640 0.001 0.000 0.201 118 D C 2.020 178.379 176.300 0.098 0.000 0.980 118 D CA 1.396 55.419 54.000 0.039 0.000 0.842 118 D CB -0.377 40.442 40.800 0.031 0.000 0.948 118 D HN 0.447 nan 8.370 nan 0.000 0.472 119 A N -0.186 122.709 122.820 0.125 0.000 2.168 119 A HA -0.075 4.246 4.320 0.001 0.000 0.215 119 A C 1.675 179.416 177.584 0.261 0.000 1.152 119 A CA 0.271 52.392 52.037 0.141 0.000 0.716 119 A CB -0.761 18.304 19.000 0.109 0.000 0.794 119 A HN 0.067 nan 8.150 nan 0.000 0.465 120 F N 0.343 120.332 119.950 0.064 0.000 2.161 120 F HA -0.166 4.362 4.527 0.001 0.000 0.300 120 F C 1.927 177.828 175.800 0.168 0.000 1.089 120 F CA 1.297 59.382 58.000 0.141 0.000 1.282 120 F CB -0.474 38.545 39.000 0.033 0.000 1.010 120 F HN 0.160 nan 8.300 nan 0.000 0.485 121 L N -0.638 120.745 121.223 0.265 0.000 2.456 121 L HA -0.166 4.174 4.340 0.001 0.000 0.224 121 L C 2.016 178.930 176.870 0.072 0.000 1.148 121 L CA 0.507 55.437 54.840 0.150 0.000 0.825 121 L CB -0.696 41.417 42.059 0.090 0.000 0.937 121 L HN 0.207 nan 8.230 nan 0.000 0.450 122 L N -1.714 119.516 121.223 0.012 0.000 2.291 122 L HA -0.109 4.232 4.340 0.001 0.000 0.214 122 L C 0.687 177.353 176.870 -0.341 0.000 1.120 122 L CA 0.797 55.514 54.840 -0.205 0.000 0.799 122 L CB -0.258 41.590 42.059 -0.352 0.000 0.925 122 L HN 0.352 nan 8.230 nan 0.000 0.446 123 W N 1.548 122.860 121.300 0.020 0.000 1.603 123 W HA 0.146 4.806 4.660 0.001 0.000 0.392 123 W C 1.429 177.965 176.519 0.028 0.000 0.661 123 W CA -0.509 56.844 57.345 0.013 0.000 2.021 123 W CB 0.075 29.530 29.460 -0.009 0.000 1.759 123 W HN 0.092 nan 8.180 nan 0.000 0.334 124 K N -0.299 120.162 120.400 0.102 0.000 2.391 124 K HA 0.183 4.504 4.320 0.001 0.000 0.197 124 K C 0.669 177.309 176.600 0.067 0.000 1.087 124 K CA -0.371 55.968 56.287 0.088 0.000 1.012 124 K CB 0.470 32.998 32.500 0.046 0.000 0.925 124 K HN -0.014 nan 8.250 nan 0.000 0.547 125 K N 1.558 121.987 120.400 0.049 0.000 2.174 125 K HA 0.477 4.798 4.320 0.001 0.000 0.275 125 K C -1.375 175.264 176.600 0.064 0.000 1.015 125 K CA -0.415 55.895 56.287 0.037 0.000 0.933 125 K CB 1.350 33.853 32.500 0.005 0.000 1.025 125 K HN 0.232 nan 8.250 nan 0.000 0.463 126 A N 3.089 125.938 122.820 0.050 0.000 2.465 126 A HA 0.614 4.935 4.320 0.001 0.000 0.292 126 A C 0.106 177.711 177.584 0.035 0.000 1.041 126 A CA -0.113 51.955 52.037 0.051 0.000 0.718 126 A CB 1.075 20.109 19.000 0.057 0.000 1.266 126 A HN 1.002 nan 8.150 nan 0.000 0.403 127 G N 2.098 110.916 108.800 0.030 0.000 2.611 127 G HA2 -0.310 3.651 3.960 0.001 0.000 0.301 127 G HA3 -0.310 3.651 3.960 0.001 0.000 0.301 127 G C 0.677 175.587 174.900 0.016 0.000 1.233 127 G CA 0.836 45.949 45.100 0.021 0.000 0.993 127 G HN 0.984 nan 8.290 nan 0.000 0.553 128 K N 1.077 121.486 120.400 0.014 0.000 2.437 128 K HA 0.153 4.474 4.320 0.001 0.000 0.198 128 K C -0.091 176.515 176.600 0.010 0.000 1.024 128 K CA 0.259 56.552 56.287 0.010 0.000 1.148 128 K CB 0.285 32.791 32.500 0.008 0.000 0.860 128 K HN 0.385 nan 8.250 nan 0.000 0.515 129 D N 1.077 121.486 120.400 0.014 0.000 2.440 129 D HA 0.113 4.754 4.640 0.001 0.000 0.239 129 D C -1.959 174.350 176.300 0.014 0.000 1.084 129 D CA -2.272 51.736 54.000 0.014 0.000 0.843 129 D CB 1.854 42.665 40.800 0.018 0.000 1.097 129 D HN -0.126 nan 8.370 nan 0.000 0.531 130 P HA -0.000 nan 4.420 nan 0.000 0.234 130 P C 0.243 177.547 177.300 0.006 0.000 1.167 130 P CA 0.691 63.792 63.100 0.001 0.000 0.763 130 P CB 0.417 32.113 31.700 -0.007 0.000 0.835 131 D N -1.843 118.567 120.400 0.016 0.000 2.594 131 D HA 0.021 4.661 4.640 0.001 0.000 0.256 131 D C 1.292 177.613 176.300 0.036 0.000 1.393 131 D CA -0.511 53.503 54.000 0.023 0.000 0.797 131 D CB -1.185 39.625 40.800 0.018 0.000 1.110 131 D HN 0.088 nan 8.370 nan 0.000 0.495 132 I N 0.284 120.877 120.570 0.038 0.000 2.567 132 I HA -0.090 4.080 4.170 0.001 0.000 0.257 132 I C 1.262 177.412 176.117 0.054 0.000 1.184 132 I CA 0.981 62.306 61.300 0.041 0.000 1.451 132 I CB 0.254 38.277 38.000 0.038 0.000 1.089 132 I HN 0.023 nan 8.210 nan 0.000 0.441 133 L N -0.202 121.062 121.223 0.069 0.000 2.592 133 L HA -0.017 4.324 4.340 0.001 0.000 0.227 133 L C 2.002 178.929 176.870 0.095 0.000 1.127 133 L CA -0.236 54.657 54.840 0.089 0.000 0.884 133 L CB -0.179 41.950 42.059 0.116 0.000 1.065 133 L HN 0.283 nan 8.230 nan 0.000 0.457 134 L N 1.536 122.805 121.223 0.077 0.000 2.042 134 L HA -0.064 4.276 4.340 0.001 0.000 0.210 134 L C -0.460 176.454 176.870 0.073 0.000 1.076 134 L CA 2.120 57.006 54.840 0.076 0.000 0.749 134 L CB -1.183 40.908 42.059 0.053 0.000 0.893 134 L HN 0.079 nan 8.230 nan 0.000 0.432 135 P HA -0.188 nan 4.420 nan 0.000 0.215 135 P C 1.561 178.900 177.300 0.065 0.000 1.153 135 P CA 1.496 64.628 63.100 0.053 0.000 0.853 135 P CB -0.135 31.591 31.700 0.043 0.000 0.788 136 R N -0.083 120.464 120.500 0.078 0.000 2.073 136 R HA -0.135 4.205 4.340 0.001 0.000 0.234 136 R C 2.223 178.596 176.300 0.122 0.000 1.134 136 R CA 1.391 57.547 56.100 0.093 0.000 0.952 136 R CB -0.253 30.107 30.300 0.100 0.000 0.850 136 R HN -0.043 nan 8.270 nan 0.000 0.433 137 R N 0.649 121.238 120.500 0.149 0.000 2.105 137 R HA -0.108 4.233 4.340 0.001 0.000 0.239 137 R C 2.291 178.675 176.300 0.139 0.000 1.135 137 R CA 1.533 57.759 56.100 0.209 0.000 0.967 137 R CB -0.569 29.869 30.300 0.231 0.000 0.861 137 R HN 0.394 nan 8.270 nan 0.000 0.442 138 R N 0.210 120.761 120.500 0.086 0.000 2.081 138 R HA -0.035 4.305 4.340 0.001 0.000 0.235 138 R C 2.433 178.745 176.300 0.020 0.000 1.131 138 R CA 1.222 57.347 56.100 0.042 0.000 0.960 138 R CB -0.229 30.093 30.300 0.037 0.000 0.856 138 R HN 0.213 nan 8.270 nan 0.000 0.436 139 R N 0.682 121.205 120.500 0.037 0.000 2.075 139 R HA -0.123 4.218 4.340 0.001 0.000 0.232 139 R C 2.091 178.401 176.300 0.016 0.000 1.126 139 R CA 1.418 57.534 56.100 0.027 0.000 0.963 139 R CB -0.111 30.212 30.300 0.038 0.000 0.858 139 R HN 0.367 nan 8.270 nan 0.000 0.435 140 E N 0.209 120.433 120.200 0.040 0.000 2.072 140 E HA -0.186 4.165 4.350 0.001 0.000 0.191 140 E C 2.078 178.551 176.600 -0.212 0.000 0.985 140 E CA 0.771 57.185 56.400 0.024 0.000 0.801 140 E CB -0.065 29.773 29.700 0.231 0.000 0.750 140 E HN 0.214 nan 8.360 nan 0.000 0.452 141 R N 0.935 121.250 120.500 -0.309 0.000 2.091 141 R HA -0.159 4.182 4.340 0.001 0.000 0.238 141 R C 2.241 178.447 176.300 -0.157 0.000 1.136 141 R CA 1.422 57.260 56.100 -0.437 0.000 0.959 141 R CB -0.227 29.918 30.300 -0.259 0.000 0.856 141 R HN 0.150 nan 8.270 nan 0.000 0.437 142 A N 1.289 124.066 122.820 -0.071 0.000 1.902 142 A HA -0.172 4.149 4.320 0.001 0.000 0.217 142 A C 2.071 179.652 177.584 -0.004 0.000 1.181 142 A CA 1.365 53.389 52.037 -0.020 0.000 0.623 142 A CB -0.656 18.338 19.000 -0.009 0.000 0.818 142 A HN 0.416 nan 8.150 nan 0.000 0.443 143 L N -1.380 119.839 121.223 -0.006 0.000 2.012 143 L HA -0.123 4.218 4.340 0.001 0.000 0.210 143 L C 2.219 179.104 176.870 0.025 0.000 1.073 143 L CA 2.424 57.269 54.840 0.009 0.000 0.748 143 L CB -0.827 41.243 42.059 0.019 0.000 0.891 143 L HN 0.433 nan 8.230 nan 0.000 0.431 144 F N -0.313 119.547 119.950 -0.151 0.000 2.120 144 F HA -0.233 4.294 4.527 0.001 0.000 0.300 144 F C 1.918 177.672 175.800 -0.077 0.000 1.095 144 F CA 1.812 59.733 58.000 -0.132 0.000 1.249 144 F CB -0.076 38.734 39.000 -0.316 0.000 0.995 144 F HN 0.070 nan 8.300 nan 0.000 0.480 145 L N -0.627 120.687 121.223 0.152 0.000 2.591 145 L HA 0.044 4.385 4.340 0.001 0.000 0.228 145 L C 1.206 178.076 176.870 0.001 0.000 1.133 145 L CA -0.309 54.589 54.840 0.097 0.000 0.880 145 L CB -0.568 41.556 42.059 0.108 0.000 1.033 145 L HN -0.025 nan 8.230 nan 0.000 0.450 146 S N 0.000 115.687 115.700 -0.022 0.000 2.498 146 S HA 0.000 4.471 4.470 0.001 0.000 0.327 146 S CA 0.000 58.180 58.200 -0.033 0.000 1.107 146 S CB 0.000 63.183 63.200 -0.028 0.000 0.593 146 S HN 0.000 nan 8.310 nan 0.000 0.517