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 1xbs_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSFLLPKLTS KKEVDQAIKS TAEKVLVLRF GRDEDPVCLQ LDDILSKTSS DATA SEQUENCE DLSKMAAIYL VDVDQTAVYT QYFDISYIPS TVFFFNGQHM KVDYGSPDHT DATA SEQUENCE KFVGSFKTKQ DFIDLIEVIY RGAMRGKLIV QSPIDPK 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 0.000 176.335 176.300 0.058 0.000 1.140 1 M CA 0.000 55.320 55.300 0.034 0.000 0.988 1 M CB 0.000 32.621 32.600 0.035 0.000 1.302 2 S N 3.118 118.848 115.700 0.050 0.000 2.558 2 S HA 0.391 4.862 4.470 0.001 0.000 0.287 2 S C -0.767 173.906 174.600 0.121 0.000 1.321 2 S CA 0.123 58.364 58.200 0.069 0.000 1.048 2 S CB 0.253 63.470 63.200 0.029 0.000 0.844 2 S HN 0.512 nan 8.310 nan 0.000 0.512 3 F N 2.297 122.227 119.950 -0.032 0.000 2.520 3 F HA 0.557 5.084 4.527 0.001 0.000 0.322 3 F C -1.453 174.318 175.800 -0.047 0.000 1.103 3 F CA -1.228 56.748 58.000 -0.040 0.000 0.926 3 F CB 0.771 39.745 39.000 -0.044 0.000 1.154 3 F HN 0.249 nan 8.300 nan 0.000 0.453 4 L N 6.679 127.414 121.223 -0.813 0.000 2.261 4 L HA 0.346 4.686 4.340 0.001 0.000 0.289 4 L C -0.406 176.049 176.870 -0.691 0.000 1.059 4 L CA -0.145 54.363 54.840 -0.553 0.000 0.816 4 L CB 0.753 42.561 42.059 -0.418 0.000 1.191 4 L HN 0.528 nan 8.230 nan 0.000 0.431 5 L N 5.742 126.830 121.223 -0.224 0.000 2.499 5 L HA 0.130 4.470 4.340 0.001 0.000 0.273 5 L C -1.629 175.164 176.870 -0.129 0.000 1.195 5 L CA -1.470 53.342 54.840 -0.047 0.000 0.882 5 L CB -0.039 42.031 42.059 0.018 0.000 1.133 5 L HN 0.407 nan 8.230 nan 0.000 0.483 6 P HA 0.128 nan 4.420 nan 0.000 0.272 6 P C -1.100 176.202 177.300 0.005 0.000 1.248 6 P CA -0.161 62.880 63.100 -0.097 0.000 0.799 6 P CB 0.512 32.094 31.700 -0.197 0.000 0.997 7 K N 0.406 120.846 120.400 0.068 0.000 2.482 7 K HA 0.482 4.803 4.320 0.001 0.000 0.251 7 K C -1.038 175.603 176.600 0.067 0.000 0.936 7 K CA -0.529 55.791 56.287 0.054 0.000 0.791 7 K CB 1.444 33.944 32.500 -0.001 0.000 1.213 7 K HN 0.297 nan 8.250 nan 0.000 0.428 8 L N 2.268 123.501 121.223 0.017 0.000 2.295 8 L HA 0.335 4.676 4.340 0.001 0.000 0.285 8 L C 1.352 178.191 176.870 -0.052 0.000 1.035 8 L CA -0.294 54.517 54.840 -0.048 0.000 0.806 8 L CB 1.615 43.581 42.059 -0.155 0.000 1.214 8 L HN 0.876 nan 8.230 nan 0.000 0.426 9 T N -2.718 111.818 114.554 -0.030 0.000 2.990 9 T HA 0.141 4.492 4.350 0.001 0.000 0.250 9 T C 0.579 175.279 174.700 0.001 0.000 1.041 9 T CA 0.309 62.400 62.100 -0.015 0.000 1.010 9 T CB 0.340 69.204 68.868 -0.007 0.000 1.003 9 T HN 0.577 nan 8.240 nan 0.000 0.499 10 S N -0.529 115.174 115.700 0.004 0.000 2.661 10 S HA 0.549 5.020 4.470 0.001 0.000 0.285 10 S C 0.685 175.324 174.600 0.066 0.000 1.138 10 S CA -0.895 57.323 58.200 0.031 0.000 0.855 10 S CB 2.215 65.426 63.200 0.018 0.000 1.136 10 S HN -0.046 nan 8.310 nan 0.000 0.484 11 K N 1.302 121.763 120.400 0.102 0.000 2.059 11 K HA -0.203 4.117 4.320 0.001 0.000 0.212 11 K C 1.865 178.553 176.600 0.147 0.000 1.050 11 K CA 2.025 58.419 56.287 0.178 0.000 0.927 11 K CB -0.633 31.892 32.500 0.042 0.000 0.714 11 K HN 0.759 nan 8.250 nan 0.000 0.447 12 K N 0.907 121.339 120.400 0.055 0.000 2.009 12 K HA -0.191 4.130 4.320 0.001 0.000 0.210 12 K C 1.937 178.539 176.600 0.003 0.000 1.049 12 K CA 1.902 58.203 56.287 0.023 0.000 0.929 12 K CB -0.109 32.393 32.500 0.003 0.000 0.714 12 K HN 0.256 nan 8.250 nan 0.000 0.440 13 E N 0.051 120.242 120.200 -0.014 0.000 2.118 13 E HA -0.158 4.192 4.350 0.001 0.000 0.195 13 E C 1.982 178.505 176.600 -0.127 0.000 0.992 13 E CA 1.266 57.629 56.400 -0.061 0.000 0.804 13 E CB 0.077 29.744 29.700 -0.056 0.000 0.741 13 E HN 0.130 nan 8.360 nan 0.000 0.458 14 V N 1.792 121.642 119.914 -0.107 0.000 2.427 14 V HA -0.221 3.900 4.120 0.001 0.000 0.248 14 V C 1.713 177.677 176.094 -0.217 0.000 1.051 14 V CA 1.672 63.828 62.300 -0.241 0.000 1.048 14 V CB -0.349 31.283 31.823 -0.319 0.000 0.666 14 V HN 0.230 nan 8.190 nan 0.000 0.456 15 D N -0.578 119.811 120.400 -0.019 0.000 2.117 15 D HA -0.173 4.468 4.640 0.001 0.000 0.197 15 D C 2.291 178.546 176.300 -0.075 0.000 0.987 15 D CA 1.051 55.056 54.000 0.009 0.000 0.829 15 D CB -0.125 40.708 40.800 0.056 0.000 0.961 15 D HN 0.339 nan 8.370 nan 0.000 0.460 16 Q N 0.529 120.278 119.800 -0.085 0.000 2.050 16 Q HA -0.091 4.250 4.340 0.001 0.000 0.202 16 Q C 2.207 178.119 176.000 -0.146 0.000 0.980 16 Q CA 1.194 56.942 55.803 -0.092 0.000 0.840 16 Q CB -0.400 28.292 28.738 -0.076 0.000 0.898 16 Q HN 0.223 nan 8.270 nan 0.000 0.424 17 A N 0.630 123.298 122.820 -0.253 0.000 1.940 17 A HA -0.161 4.159 4.320 0.001 0.000 0.219 17 A C 2.127 179.545 177.584 -0.276 0.000 1.176 17 A CA 1.214 53.026 52.037 -0.375 0.000 0.631 17 A CB -0.652 17.920 19.000 -0.712 0.000 0.814 17 A HN 0.366 nan 8.150 nan 0.000 0.446 18 I N -0.983 119.418 120.570 -0.281 0.000 2.315 18 I HA -0.237 3.934 4.170 0.001 0.000 0.248 18 I C 2.492 178.551 176.117 -0.097 0.000 1.117 18 I CA 1.463 62.608 61.300 -0.259 0.000 1.404 18 I CB -0.249 37.526 38.000 -0.375 0.000 1.071 18 I HN 0.302 nan 8.210 nan 0.000 0.419 19 K N 0.194 120.551 120.400 -0.072 0.000 2.029 19 K HA -0.088 4.233 4.320 0.001 0.000 0.205 19 K C 2.337 178.920 176.600 -0.029 0.000 1.042 19 K CA 1.339 57.611 56.287 -0.024 0.000 0.949 19 K CB -0.288 32.203 32.500 -0.015 0.000 0.740 19 K HN 0.113 nan 8.250 nan 0.000 0.442 20 S N 0.947 116.622 115.700 -0.043 0.000 2.392 20 S HA -0.147 4.324 4.470 0.001 0.000 0.225 20 S C 0.620 175.209 174.600 -0.019 0.000 1.041 20 S CA 1.651 59.834 58.200 -0.028 0.000 1.100 20 S CB -0.698 62.483 63.200 -0.031 0.000 1.029 20 S HN 0.293 nan 8.310 nan 0.000 0.424 21 T N 2.615 117.156 114.554 -0.022 0.000 2.849 21 T HA 0.452 4.802 4.350 0.001 0.000 0.289 21 T C -0.210 174.465 174.700 -0.042 0.000 1.010 21 T CA 0.616 62.716 62.100 0.001 0.000 1.161 21 T CB 0.454 69.339 68.868 0.028 0.000 0.989 21 T HN 0.691 nan 8.240 nan 0.000 0.523 22 A N 3.115 125.900 122.820 -0.059 0.000 2.520 22 A HA 0.673 4.994 4.320 0.001 0.000 0.298 22 A C 0.468 177.958 177.584 -0.158 0.000 1.051 22 A CA -0.729 51.228 52.037 -0.132 0.000 0.690 22 A CB 1.021 19.976 19.000 -0.076 0.000 1.281 22 A HN 0.579 nan 8.150 nan 0.000 0.402 23 E N -0.642 119.347 120.200 -0.352 0.000 3.975 23 E HA -0.176 4.175 4.350 0.001 0.000 0.342 23 E C -0.068 176.534 176.600 0.003 0.000 0.677 23 E CA 2.149 58.409 56.400 -0.232 0.000 1.238 23 E CB -1.596 28.112 29.700 0.012 0.000 1.665 23 E HN 0.808 nan 8.360 nan 0.000 0.429 24 K N 0.179 120.548 120.400 -0.050 0.000 2.340 24 K HA 0.562 4.882 4.320 0.001 0.000 0.244 24 K C 0.106 176.866 176.600 0.267 0.000 0.973 24 K CA -0.461 55.961 56.287 0.226 0.000 0.828 24 K CB 2.632 35.208 32.500 0.127 0.000 1.226 24 K HN -0.024 nan 8.250 nan 0.000 0.437 25 V N 0.529 120.717 119.914 0.458 0.000 2.470 25 V HA 0.241 4.361 4.120 0.001 0.000 0.276 25 V C -0.254 176.062 176.094 0.369 0.000 1.040 25 V CA -0.751 61.843 62.300 0.491 0.000 1.008 25 V CB 0.483 32.580 31.823 0.455 0.000 0.990 25 V HN 0.522 nan 8.190 nan 0.000 0.477 26 L N 6.675 128.119 121.223 0.368 0.000 2.313 26 L HA 0.485 4.825 4.340 0.001 0.000 0.282 26 L C 0.021 177.088 176.870 0.328 0.000 1.092 26 L CA 0.385 55.407 54.840 0.303 0.000 0.831 26 L CB 1.205 43.386 42.059 0.203 0.000 1.159 26 L HN 0.651 nan 8.230 nan 0.000 0.442 27 V N 7.115 127.200 119.914 0.285 0.000 2.328 27 V HA 0.334 4.455 4.120 0.001 0.000 0.278 27 V C -0.384 175.766 176.094 0.093 0.000 1.021 27 V CA -0.555 61.850 62.300 0.174 0.000 0.838 27 V CB 1.226 33.228 31.823 0.300 0.000 0.999 27 V HN 0.447 nan 8.190 nan 0.000 0.447 28 L N 6.053 127.262 121.223 -0.024 0.000 2.295 28 L HA 0.518 4.859 4.340 0.001 0.000 0.281 28 L C 0.307 177.176 176.870 -0.002 0.000 1.018 28 L CA -0.095 54.729 54.840 -0.026 0.000 0.841 28 L CB 1.205 43.270 42.059 0.010 0.000 1.218 28 L HN 0.449 nan 8.230 nan 0.000 0.424 29 R N 3.864 124.341 120.500 -0.038 0.000 2.205 29 R HA 0.253 4.594 4.340 0.001 0.000 0.342 29 R C -1.330 174.967 176.300 -0.004 0.000 1.058 29 R CA -0.367 55.748 56.100 0.024 0.000 0.904 29 R CB -0.046 30.258 30.300 0.007 0.000 1.089 29 R HN 0.212 nan 8.270 nan 0.000 0.471 30 F N 3.138 123.112 119.950 0.040 0.000 2.421 30 F HA 0.466 4.995 4.527 0.003 0.000 0.358 30 F C 1.271 177.113 175.800 0.070 0.000 1.115 30 F CA 0.681 58.725 58.000 0.074 0.000 1.160 30 F CB 1.645 40.718 39.000 0.123 0.000 1.123 30 F HN 0.714 nan 8.300 nan 0.000 0.508 31 G N 3.304 112.203 108.800 0.164 0.000 2.696 31 G HA2 0.595 4.556 3.960 0.001 0.000 0.151 31 G HA3 0.595 4.556 3.960 0.001 0.000 0.151 31 G C -1.347 173.601 174.900 0.080 0.000 1.197 31 G CA -0.977 44.197 45.100 0.125 0.000 1.053 31 G HN 0.359 nan 8.290 nan 0.000 0.546 32 R N 0.245 120.778 120.500 0.055 0.000 2.508 32 R HA 0.282 4.623 4.340 0.001 0.000 0.283 32 R C -0.361 175.954 176.300 0.024 0.000 1.120 32 R CA -0.718 55.404 56.100 0.037 0.000 0.958 32 R CB 2.270 32.593 30.300 0.040 0.000 1.215 32 R HN 0.462 nan 8.270 nan 0.000 0.427 33 D N 2.515 122.922 120.400 0.012 0.000 2.149 33 D HA -0.265 4.376 4.640 0.001 0.000 0.194 33 D C 1.579 177.884 176.300 0.008 0.000 1.001 33 D CA 1.826 55.829 54.000 0.005 0.000 0.849 33 D CB 0.337 41.134 40.800 -0.004 0.000 0.939 33 D HN 0.681 nan 8.370 nan 0.000 0.449 34 E N 1.573 121.779 120.200 0.011 0.000 2.051 34 E HA -0.167 4.184 4.350 0.001 0.000 0.192 34 E C 0.848 177.458 176.600 0.016 0.000 0.991 34 E CA 0.507 56.913 56.400 0.011 0.000 0.799 34 E CB -0.731 28.976 29.700 0.012 0.000 0.748 34 E HN 0.241 nan 8.360 nan 0.000 0.449 35 D N 3.236 123.649 120.400 0.022 0.000 2.586 35 D HA -0.072 4.569 4.640 0.001 0.000 0.234 35 D C -1.165 175.151 176.300 0.026 0.000 1.132 35 D CA -0.852 53.164 54.000 0.027 0.000 0.860 35 D CB 1.326 42.149 40.800 0.038 0.000 1.159 35 D HN -0.031 nan 8.370 nan 0.000 0.490 36 P HA -0.200 nan 4.420 nan 0.000 0.213 36 P C 1.706 179.022 177.300 0.025 0.000 1.170 36 P CA 0.862 63.975 63.100 0.022 0.000 0.902 36 P CB 0.088 31.800 31.700 0.021 0.000 0.789 37 V N 0.063 119.995 119.914 0.030 0.000 2.490 37 V HA -0.244 3.877 4.120 0.001 0.000 0.250 37 V C 3.026 179.142 176.094 0.037 0.000 1.061 37 V CA 1.953 64.272 62.300 0.032 0.000 1.064 37 V CB -1.689 30.154 31.823 0.033 0.000 0.670 37 V HN 0.189 nan 8.190 nan 0.000 0.461 38 C N -0.414 118.910 119.300 0.039 0.000 2.429 38 C HA -0.100 4.360 4.460 0.001 0.000 0.277 38 C C 2.652 177.657 174.990 0.025 0.000 1.262 38 C CA 0.803 59.844 59.018 0.039 0.000 1.733 38 C CB -1.041 26.723 27.740 0.041 0.000 2.010 38 C HN 0.533 nan 8.230 nan 0.000 0.483 39 L N 0.230 121.466 121.223 0.021 0.000 2.079 39 L HA -0.265 4.075 4.340 0.001 0.000 0.210 39 L C 2.770 179.648 176.870 0.013 0.000 1.081 39 L CA 1.612 56.459 54.840 0.013 0.000 0.752 39 L CB -0.702 41.365 42.059 0.012 0.000 0.896 39 L HN 0.482 nan 8.230 nan 0.000 0.433 40 Q N -0.608 119.205 119.800 0.021 0.000 2.084 40 Q HA -0.250 4.090 4.340 0.001 0.000 0.202 40 Q C 2.243 178.260 176.000 0.028 0.000 0.978 40 Q CA 1.525 57.344 55.803 0.026 0.000 0.844 40 Q CB -0.232 28.526 28.738 0.034 0.000 0.898 40 Q HN 0.357 nan 8.270 nan 0.000 0.426 41 L N 1.114 122.356 121.223 0.032 0.000 2.027 41 L HA -0.173 4.168 4.340 0.001 0.000 0.206 41 L C 1.252 178.101 176.870 -0.035 0.000 1.074 41 L CA 1.990 56.847 54.840 0.028 0.000 0.745 41 L CB -0.383 41.709 42.059 0.054 0.000 0.898 41 L HN 0.079 nan 8.230 nan 0.000 0.433 42 D N -0.353 120.033 120.400 -0.024 0.000 2.133 42 D HA -0.232 4.409 4.640 0.001 0.000 0.195 42 D C 1.854 178.130 176.300 -0.041 0.000 0.997 42 D CA 1.454 55.431 54.000 -0.038 0.000 0.840 42 D CB -0.331 40.458 40.800 -0.018 0.000 0.947 42 D HN 0.466 nan 8.370 nan 0.000 0.452 43 D N 0.291 120.677 120.400 -0.023 0.000 2.092 43 D HA -0.136 4.505 4.640 0.001 0.000 0.193 43 D C 2.057 178.338 176.300 -0.032 0.000 0.994 43 D CA 0.793 54.784 54.000 -0.014 0.000 0.828 43 D CB -0.306 40.493 40.800 -0.001 0.000 0.963 43 D HN 0.211 nan 8.370 nan 0.000 0.450 44 I N 0.108 120.647 120.570 -0.052 0.000 2.208 44 I HA -0.258 3.912 4.170 0.001 0.000 0.245 44 I C 2.472 178.477 176.117 -0.186 0.000 1.097 44 I CA 0.617 61.862 61.300 -0.091 0.000 1.363 44 I CB -0.154 37.792 38.000 -0.090 0.000 1.051 44 I HN 0.102 nan 8.210 nan 0.000 0.413 45 L N -0.397 120.673 121.223 -0.255 0.000 2.093 45 L HA -0.168 4.173 4.340 0.001 0.000 0.208 45 L C 2.637 179.457 176.870 -0.083 0.000 1.085 45 L CA 1.016 55.680 54.840 -0.293 0.000 0.755 45 L CB -0.542 41.365 42.059 -0.253 0.000 0.904 45 L HN 0.176 nan 8.230 nan 0.000 0.435 46 S N 0.021 115.705 115.700 -0.026 0.000 2.345 46 S HA -0.141 4.330 4.470 0.001 0.000 0.220 46 S C 1.746 176.374 174.600 0.047 0.000 1.031 46 S CA 1.181 59.415 58.200 0.057 0.000 0.996 46 S CB -0.132 63.098 63.200 0.050 0.000 0.882 46 S HN 0.356 nan 8.310 nan 0.000 0.445 47 K N 1.113 121.522 120.400 0.015 0.000 2.555 47 K HA 0.011 4.331 4.320 0.001 0.000 0.193 47 K C 1.484 178.088 176.600 0.007 0.000 1.032 47 K CA 1.271 57.566 56.287 0.014 0.000 1.004 47 K CB -0.106 32.400 32.500 0.010 0.000 0.804 47 K HN 0.574 nan 8.250 nan 0.000 0.496 48 T N -4.121 110.440 114.554 0.012 0.000 2.969 48 T HA -0.020 4.330 4.350 0.001 0.000 0.258 48 T C 1.908 176.611 174.700 0.005 0.000 0.962 48 T CA 0.275 62.397 62.100 0.037 0.000 0.903 48 T CB 0.142 69.104 68.868 0.156 0.000 1.177 48 T HN 0.090 nan 8.240 nan 0.000 0.511 49 S N 3.233 118.911 115.700 -0.038 0.000 2.365 49 S HA -0.236 4.235 4.470 0.001 0.000 0.225 49 S C 2.296 176.736 174.600 -0.267 0.000 1.039 49 S CA 1.966 60.075 58.200 -0.151 0.000 1.033 49 S CB -1.288 61.754 63.200 -0.264 0.000 0.887 49 S HN 0.779 nan 8.310 nan 0.000 0.447 50 S N 3.072 118.599 115.700 -0.288 0.000 2.351 50 S HA -0.206 4.264 4.470 0.001 0.000 0.220 50 S C 1.552 176.052 174.600 -0.166 0.000 1.035 50 S CA 1.409 59.452 58.200 -0.262 0.000 1.031 50 S CB -1.260 61.838 63.200 -0.169 0.000 0.928 50 S HN 0.611 nan 8.310 nan 0.000 0.433 51 D N 1.655 121.986 120.400 -0.114 0.000 2.354 51 D HA -0.004 4.637 4.640 0.001 0.000 0.216 51 D C 1.556 177.788 176.300 -0.112 0.000 0.970 51 D CA 0.797 54.741 54.000 -0.093 0.000 0.905 51 D CB -0.211 40.549 40.800 -0.066 0.000 0.903 51 D HN 0.444 nan 8.370 nan 0.000 0.508 52 L N -0.039 121.110 121.223 -0.124 0.000 2.693 52 L HA 0.080 4.420 4.340 0.001 0.000 0.235 52 L C 2.236 179.013 176.870 -0.154 0.000 1.127 52 L CA -0.097 54.659 54.840 -0.140 0.000 0.914 52 L CB 0.165 42.161 42.059 -0.105 0.000 1.193 52 L HN -0.138 nan 8.230 nan 0.000 0.502 53 S N 1.048 116.650 115.700 -0.162 0.000 2.409 53 S HA -0.299 4.172 4.470 0.001 0.000 0.237 53 S C 1.963 176.486 174.600 -0.129 0.000 1.060 53 S CA 1.932 60.038 58.200 -0.156 0.000 1.052 53 S CB -0.015 63.088 63.200 -0.161 0.000 0.871 53 S HN 0.429 nan 8.310 nan 0.000 0.465 54 K N 0.485 120.797 120.400 -0.146 0.000 2.103 54 K HA -0.083 4.238 4.320 0.001 0.000 0.207 54 K C 1.928 178.383 176.600 -0.240 0.000 1.048 54 K CA 1.767 57.958 56.287 -0.160 0.000 0.930 54 K CB -0.230 32.168 32.500 -0.171 0.000 0.716 54 K HN 0.695 nan 8.250 nan 0.000 0.444 55 M N -2.438 116.958 119.600 -0.340 0.000 2.340 55 M HA 0.443 4.923 4.480 0.001 0.000 0.345 55 M C -0.298 175.920 176.300 -0.137 0.000 1.008 55 M CA -0.418 54.577 55.300 -0.508 0.000 0.987 55 M CB 1.620 33.417 32.600 -1.337 0.000 1.598 55 M HN -0.099 nan 8.290 nan 0.000 0.569 56 A N 1.356 124.138 122.820 -0.063 0.000 2.517 56 A HA 0.883 5.204 4.320 0.001 0.000 0.297 56 A C -1.436 176.174 177.584 0.043 0.000 1.050 56 A CA -0.430 51.637 52.037 0.051 0.000 0.694 56 A CB 1.378 20.407 19.000 0.048 0.000 1.277 56 A HN 0.461 nan 8.150 nan 0.000 0.400 57 A N 2.272 125.160 122.820 0.114 0.000 2.304 57 A HA 0.774 5.094 4.320 0.001 0.000 0.314 57 A C -0.652 177.006 177.584 0.123 0.000 1.187 57 A CA -0.334 51.753 52.037 0.083 0.000 0.810 57 A CB 0.266 19.385 19.000 0.198 0.000 1.183 57 A HN 0.763 nan 8.150 nan 0.000 0.487 58 I N 2.096 122.628 120.570 -0.063 0.000 2.441 58 I HA 0.525 4.695 4.170 0.001 0.000 0.295 58 I C -1.174 174.792 176.117 -0.252 0.000 0.994 58 I CA -0.572 60.725 61.300 -0.005 0.000 1.144 58 I CB 1.618 39.643 38.000 0.042 0.000 1.314 58 I HN 0.646 nan 8.210 nan 0.000 0.445 59 Y N 4.965 125.268 120.300 0.005 0.000 2.553 59 Y HA 0.616 5.166 4.550 0.001 0.000 0.347 59 Y C -0.497 175.349 175.900 -0.089 0.000 1.019 59 Y CA -0.877 57.200 58.100 -0.039 0.000 1.032 59 Y CB 1.805 40.219 38.460 -0.076 0.000 1.284 59 Y HN 0.263 nan 8.280 nan 0.000 0.466 60 L N 2.691 123.948 121.223 0.055 0.000 2.325 60 L HA 0.814 5.155 4.340 0.001 0.000 0.278 60 L C -1.039 175.762 176.870 -0.116 0.000 1.023 60 L CA -1.130 53.685 54.840 -0.041 0.000 0.811 60 L CB 1.616 43.657 42.059 -0.031 0.000 1.249 60 L HN 0.317 nan 8.230 nan 0.000 0.431 61 V N 1.228 120.993 119.914 -0.249 0.000 2.638 61 V HA 0.232 4.353 4.120 0.001 0.000 0.306 61 V C -0.487 175.478 176.094 -0.215 0.000 1.052 61 V CA -0.747 61.335 62.300 -0.362 0.000 0.885 61 V CB 2.206 33.484 31.823 -0.909 0.000 0.999 61 V HN 0.727 nan 8.190 nan 0.000 0.424 62 D N 3.035 123.382 120.400 -0.089 0.000 2.317 62 D HA 0.127 4.767 4.640 0.001 0.000 0.252 62 D C 1.187 177.542 176.300 0.091 0.000 1.174 62 D CA -0.205 53.800 54.000 0.009 0.000 0.866 62 D CB 2.255 43.063 40.800 0.014 0.000 1.127 62 D HN 0.491 nan 8.370 nan 0.000 0.467 63 V N 1.716 121.727 119.914 0.163 0.000 2.759 63 V HA -0.139 3.981 4.120 0.001 0.000 0.256 63 V C 1.210 177.402 176.094 0.164 0.000 1.080 63 V CA 1.261 63.710 62.300 0.249 0.000 1.101 63 V CB -0.200 31.761 31.823 0.230 0.000 0.698 63 V HN 0.428 nan 8.190 nan 0.000 0.477 64 D N 0.181 120.644 120.400 0.106 0.000 2.183 64 D HA -0.116 4.524 4.640 0.001 0.000 0.205 64 D C 2.156 178.497 176.300 0.069 0.000 0.962 64 D CA 1.550 55.595 54.000 0.075 0.000 0.849 64 D CB -0.055 40.775 40.800 0.051 0.000 0.978 64 D HN 0.629 nan 8.370 nan 0.000 0.488 65 Q N 0.257 120.097 119.800 0.067 0.000 2.435 65 Q HA -0.031 4.310 4.340 0.001 0.000 0.207 65 Q C -0.234 175.812 176.000 0.077 0.000 0.956 65 Q CA 0.805 56.641 55.803 0.055 0.000 0.917 65 Q CB 0.405 29.165 28.738 0.035 0.000 0.997 65 Q HN -0.014 nan 8.270 nan 0.000 0.497 66 T N -0.245 114.384 114.554 0.126 0.000 3.734 66 T HA 0.390 4.741 4.350 0.001 0.000 0.238 66 T C 0.248 175.081 174.700 0.221 0.000 1.205 66 T CA 0.135 62.343 62.100 0.179 0.000 1.606 66 T CB 1.087 70.094 68.868 0.232 0.000 0.832 66 T HN 0.221 nan 8.240 nan 0.000 0.655 67 A N 1.644 124.542 122.820 0.130 0.000 1.940 67 A HA -0.066 4.255 4.320 0.001 0.000 0.219 67 A C 2.508 180.130 177.584 0.063 0.000 1.176 67 A CA 2.118 54.214 52.037 0.098 0.000 0.631 67 A CB -0.860 18.172 19.000 0.053 0.000 0.814 67 A HN 0.712 nan 8.150 nan 0.000 0.446 68 V N -3.634 116.287 119.914 0.012 0.000 2.287 68 V HA -0.300 3.821 4.120 0.001 0.000 0.248 68 V C 2.280 178.296 176.094 -0.129 0.000 1.053 68 V CA 2.126 64.367 62.300 -0.098 0.000 1.027 68 V CB -1.451 30.244 31.823 -0.212 0.000 0.646 68 V HN 0.479 nan 8.190 nan 0.000 0.447 69 Y N 1.892 122.176 120.300 -0.026 0.000 2.200 69 Y HA -0.076 4.474 4.550 0.000 0.000 0.290 69 Y C 2.987 178.760 175.900 -0.211 0.000 1.137 69 Y CA 1.822 59.842 58.100 -0.135 0.000 1.163 69 Y CB -1.103 37.442 38.460 0.141 0.000 0.988 69 Y HN 0.248 nan 8.280 nan 0.000 0.518 70 T N -0.400 114.243 114.554 0.148 0.000 2.720 70 T HA -0.287 4.063 4.350 0.001 0.000 0.268 70 T C 1.887 176.601 174.700 0.023 0.000 1.037 70 T CA 1.796 63.925 62.100 0.049 0.000 1.144 70 T CB -0.268 68.693 68.868 0.156 0.000 0.864 70 T HN 0.386 nan 8.240 nan 0.000 0.444 71 Q N -0.669 119.149 119.800 0.030 0.000 2.046 71 Q HA -0.137 4.203 4.340 0.001 0.000 0.200 71 Q C 2.153 178.170 176.000 0.028 0.000 0.975 71 Q CA 1.274 57.091 55.803 0.023 0.000 0.836 71 Q CB -0.248 28.498 28.738 0.013 0.000 0.896 71 Q HN 0.621 nan 8.270 nan 0.000 0.428 72 Y N -0.101 120.087 120.300 -0.187 0.000 2.256 72 Y HA -0.207 4.344 4.550 0.003 0.000 0.288 72 Y C 1.022 176.836 175.900 -0.144 0.000 1.155 72 Y CA 1.546 59.498 58.100 -0.246 0.000 1.203 72 Y CB -0.202 37.982 38.460 -0.461 0.000 0.980 72 Y HN 0.140 nan 8.280 nan 0.000 0.530 73 F N -0.085 119.857 119.950 -0.014 0.000 2.732 73 F HA 0.114 4.640 4.527 -0.001 0.000 0.303 73 F C 0.689 176.447 175.800 -0.070 0.000 1.110 73 F CA 0.290 58.229 58.000 -0.103 0.000 1.355 73 F CB -0.041 38.858 39.000 -0.168 0.000 1.081 73 F HN -0.098 nan 8.300 nan 0.000 0.565 74 D N 1.998 122.451 120.400 0.088 0.000 2.697 74 D HA -0.228 4.413 4.640 0.001 0.000 0.238 74 D C -0.200 176.142 176.300 0.070 0.000 1.152 74 D CA 0.369 54.404 54.000 0.058 0.000 0.666 74 D CB -1.036 39.791 40.800 0.045 0.000 1.037 74 D HN 0.258 nan 8.370 nan 0.000 0.423 75 I N 0.657 121.266 120.570 0.065 0.000 2.352 75 I HA 0.110 4.280 4.170 0.001 0.000 0.290 75 I C 1.385 177.524 176.117 0.035 0.000 1.036 75 I CA -0.156 61.181 61.300 0.062 0.000 1.336 75 I CB 1.420 39.446 38.000 0.043 0.000 1.407 75 I HN 0.001 nan 8.210 nan 0.000 0.497 76 S N 3.978 119.693 115.700 0.025 0.000 2.613 76 S HA 0.215 4.686 4.470 0.001 0.000 0.235 76 S C -0.127 174.331 174.600 -0.235 0.000 1.073 76 S CA 0.041 58.173 58.200 -0.114 0.000 0.899 76 S CB 0.313 63.408 63.200 -0.175 0.000 0.818 76 S HN 0.420 nan 8.310 nan 0.000 0.484 77 Y N 1.734 122.045 120.300 0.018 0.000 2.420 77 Y HA 0.658 5.206 4.550 -0.003 0.000 0.334 77 Y C 0.010 175.928 175.900 0.030 0.000 1.094 77 Y CA -1.321 56.786 58.100 0.012 0.000 1.126 77 Y CB 0.907 39.358 38.460 -0.015 0.000 1.217 77 Y HN 0.107 nan 8.280 nan 0.000 0.462 78 I N 1.297 121.980 120.570 0.187 0.000 2.689 78 I HA 0.717 4.888 4.170 0.001 0.000 0.299 78 I C -2.833 173.357 176.117 0.122 0.000 1.059 78 I CA -2.588 58.800 61.300 0.145 0.000 1.055 78 I CB 2.266 40.339 38.000 0.121 0.000 1.243 78 I HN 0.300 nan 8.210 nan 0.000 0.425 79 P HA 0.284 nan 4.420 nan 0.000 0.281 79 P C -0.814 176.572 177.300 0.143 0.000 1.249 79 P CA -0.311 62.866 63.100 0.129 0.000 0.810 79 P CB 1.552 33.319 31.700 0.111 0.000 1.008 80 S N 0.274 116.084 115.700 0.184 0.000 2.561 80 S HA 0.473 4.943 4.470 0.001 0.000 0.303 80 S C -0.585 174.135 174.600 0.200 0.000 1.110 80 S CA -0.341 57.961 58.200 0.170 0.000 1.034 80 S CB 1.150 64.433 63.200 0.137 0.000 1.010 80 S HN 0.397 nan 8.310 nan 0.000 0.482 81 T N 2.872 117.531 114.554 0.176 0.000 2.792 81 T HA 0.565 4.915 4.350 0.001 0.000 0.280 81 T C -0.412 174.198 174.700 -0.150 0.000 0.990 81 T CA -0.454 61.665 62.100 0.031 0.000 0.960 81 T CB 1.221 70.094 68.868 0.009 0.000 0.939 81 T HN 0.319 nan 8.240 nan 0.000 0.439 82 V N 3.675 123.427 119.914 -0.270 0.000 2.667 82 V HA 0.640 4.760 4.120 0.001 0.000 0.308 82 V C -0.939 174.933 176.094 -0.370 0.000 1.048 82 V CA -0.869 61.246 62.300 -0.309 0.000 0.928 82 V CB 1.418 32.889 31.823 -0.588 0.000 1.004 82 V HN 0.788 nan 8.190 nan 0.000 0.444 83 F N 3.077 123.132 119.950 0.175 0.000 2.520 83 F HA 0.735 5.262 4.527 -0.000 0.000 0.322 83 F C -0.457 175.475 175.800 0.218 0.000 1.103 83 F CA -0.479 57.671 58.000 0.249 0.000 0.926 83 F CB 1.642 40.774 39.000 0.220 0.000 1.154 83 F HN 0.249 nan 8.300 nan 0.000 0.453 84 F N 2.093 122.225 119.950 0.303 0.000 2.593 84 F HA 0.639 5.167 4.527 0.001 0.000 0.320 84 F C -1.146 174.866 175.800 0.353 0.000 1.060 84 F CA -1.403 56.758 58.000 0.268 0.000 0.940 84 F CB 2.216 41.306 39.000 0.150 0.000 1.268 84 F HN 0.295 nan 8.300 nan 0.000 0.475 85 F N 3.010 123.154 119.950 0.322 0.000 2.787 85 F HA 0.323 4.851 4.527 0.001 0.000 0.340 85 F C -0.135 175.780 175.800 0.192 0.000 1.232 85 F CA -0.803 57.329 58.000 0.220 0.000 1.051 85 F CB 0.744 39.826 39.000 0.136 0.000 1.330 85 F HN 0.514 nan 8.300 nan 0.000 0.522 86 N N 4.231 122.807 118.700 -0.206 0.000 2.727 86 N HA -0.210 4.530 4.740 0.001 0.000 0.249 86 N C 0.972 176.548 175.510 0.110 0.000 1.048 86 N CA 1.675 54.661 53.050 -0.107 0.000 0.714 86 N CB -1.042 37.354 38.487 -0.153 0.000 0.959 86 N HN 1.429 nan 8.380 nan 0.000 0.544 87 G N -1.153 107.779 108.800 0.220 0.000 2.195 87 G HA2 -0.327 3.634 3.960 0.001 0.000 0.246 87 G HA3 -0.327 3.634 3.960 0.001 0.000 0.246 87 G C -0.102 175.084 174.900 0.476 0.000 0.984 87 G CA 0.436 45.728 45.100 0.321 0.000 0.633 87 G HN 0.517 nan 8.290 nan 0.000 0.525 88 Q N 0.561 120.594 119.800 0.388 0.000 2.278 88 Q HA 0.398 4.739 4.340 0.001 0.000 0.257 88 Q C -0.185 175.795 176.000 -0.032 0.000 0.928 88 Q CA -0.859 55.088 55.803 0.239 0.000 0.932 88 Q CB 0.995 29.856 28.738 0.205 0.000 1.221 88 Q HN 0.356 nan 8.270 nan 0.000 0.434 89 H N 4.410 123.176 119.070 -0.507 0.000 3.082 89 H HA 0.056 4.612 4.556 0.001 0.000 0.275 89 H C -0.621 174.483 175.328 -0.374 0.000 1.032 89 H CA 0.155 55.585 56.048 -1.032 0.000 1.477 89 H CB 0.326 29.712 29.762 -0.627 0.000 1.520 89 H HN 0.498 nan 8.280 nan 0.000 0.521 90 M N 4.758 124.404 119.600 0.076 0.000 2.249 90 M HA 0.210 4.691 4.480 0.001 0.000 0.351 90 M C 0.362 176.715 176.300 0.089 0.000 1.180 90 M CA -0.166 55.185 55.300 0.086 0.000 1.127 90 M CB 0.794 33.463 32.600 0.114 0.000 1.546 90 M HN 0.465 nan 8.290 nan 0.000 0.461 91 K N 1.743 122.124 120.400 -0.032 0.000 2.159 91 K HA 0.694 5.014 4.320 0.001 0.000 0.266 91 K C -1.057 175.460 176.600 -0.138 0.000 0.975 91 K CA -0.676 55.578 56.287 -0.056 0.000 0.865 91 K CB 1.951 34.413 32.500 -0.063 0.000 1.087 91 K HN 0.391 nan 8.250 nan 0.000 0.446 92 V N 2.095 121.852 119.914 -0.262 0.000 2.588 92 V HA 0.030 4.151 4.120 0.001 0.000 0.304 92 V C 0.529 176.074 176.094 -0.915 0.000 1.042 92 V CA -0.593 61.372 62.300 -0.558 0.000 0.877 92 V CB 1.689 33.133 31.823 -0.632 0.000 0.996 92 V HN 0.825 nan 8.190 nan 0.000 0.425 93 D N 2.065 122.017 120.400 -0.746 0.000 2.312 93 D HA -0.082 4.559 4.640 0.001 0.000 0.211 93 D C 1.219 177.254 176.300 -0.443 0.000 0.964 93 D CA 0.952 54.482 54.000 -0.784 0.000 0.877 93 D CB 0.106 40.602 40.800 -0.506 0.000 0.924 93 D HN 0.694 nan 8.370 nan 0.000 0.515 94 Y N -0.613 119.655 120.300 -0.053 0.000 2.187 94 Y HA -0.462 4.087 4.550 -0.001 0.000 0.373 94 Y C 2.013 177.910 175.900 -0.004 0.000 0.855 94 Y CA 1.296 59.416 58.100 0.033 0.000 2.485 94 Y CB -1.468 37.036 38.460 0.073 0.000 0.807 94 Y HN 0.195 nan 8.280 nan 0.000 0.678 95 G N -2.662 106.264 108.800 0.210 0.000 3.855 95 G HA2 0.107 4.068 3.960 0.001 0.000 0.212 95 G HA3 0.107 4.068 3.960 0.001 0.000 0.212 95 G C 0.066 175.043 174.900 0.128 0.000 1.544 95 G CA 0.336 45.502 45.100 0.110 0.000 0.913 95 G HN 0.442 nan 8.290 nan 0.000 0.691 96 S N 1.724 117.515 115.700 0.151 0.000 2.587 96 S HA 0.307 4.778 4.470 0.001 0.000 0.260 96 S C -0.620 174.095 174.600 0.190 0.000 1.353 96 S CA -0.215 58.061 58.200 0.127 0.000 0.995 96 S CB 1.392 64.637 63.200 0.076 0.000 0.912 96 S HN 0.215 nan 8.310 nan 0.000 0.568 97 P HA -0.038 nan 4.420 nan 0.000 0.223 97 P C -0.100 177.156 177.300 -0.074 0.000 1.151 97 P CA 0.733 63.835 63.100 0.004 0.000 0.787 97 P CB -0.049 31.637 31.700 -0.024 0.000 0.788 98 D N -0.006 120.436 120.400 0.070 0.000 2.393 98 D HA 0.036 4.676 4.640 0.001 0.000 0.232 98 D C 0.620 177.076 176.300 0.260 0.000 1.192 98 D CA -0.282 53.767 54.000 0.081 0.000 0.882 98 D CB -0.220 40.639 40.800 0.098 0.000 1.038 98 D HN 0.245 nan 8.370 nan 0.000 0.499 99 H N 1.339 120.425 119.070 0.025 0.000 2.539 99 H HA 0.048 4.606 4.556 0.002 0.000 0.267 99 H C 1.275 176.603 175.328 0.001 0.000 0.982 99 H CA 0.036 56.051 56.048 -0.056 0.000 1.146 99 H CB 0.817 30.504 29.762 -0.125 0.000 1.382 99 H HN 0.271 nan 8.280 nan 0.000 0.577 100 T N 0.675 115.324 114.554 0.159 0.000 2.951 100 T HA -0.045 4.306 4.350 0.001 0.000 0.268 100 T C 0.564 175.445 174.700 0.301 0.000 1.073 100 T CA 0.869 63.043 62.100 0.123 0.000 1.134 100 T CB 0.120 69.020 68.868 0.054 0.000 0.884 100 T HN 0.485 nan 8.240 nan 0.000 0.479 101 K N -0.149 120.471 120.400 0.368 0.000 2.568 101 K HA 0.424 4.744 4.320 0.001 0.000 0.273 101 K C -1.692 175.209 176.600 0.502 0.000 0.951 101 K CA -0.982 55.541 56.287 0.394 0.000 0.854 101 K CB 1.043 33.646 32.500 0.172 0.000 1.424 101 K HN -0.041 nan 8.250 nan 0.000 0.427 102 F N 2.390 122.523 119.950 0.304 0.000 2.411 102 F HA 0.405 4.935 4.527 0.004 0.000 0.355 102 F C -0.938 174.789 175.800 -0.122 0.000 1.117 102 F CA -0.546 57.362 58.000 -0.153 0.000 1.139 102 F CB 1.226 40.210 39.000 -0.026 0.000 1.120 102 F HN 0.265 nan 8.300 nan 0.000 0.493 103 V N 7.048 126.551 119.914 -0.685 0.000 2.427 103 V HA 0.824 4.945 4.120 0.001 0.000 0.286 103 V C 0.458 176.193 176.094 -0.599 0.000 1.034 103 V CA 0.283 62.337 62.300 -0.410 0.000 0.893 103 V CB 0.439 32.093 31.823 -0.281 0.000 0.982 103 V HN 1.249 nan 8.190 nan 0.000 0.452 104 G N 4.096 112.776 108.800 -0.200 0.000 2.428 104 G HA2 -0.008 3.953 3.960 0.001 0.000 0.202 104 G HA3 -0.008 3.953 3.960 0.001 0.000 0.202 104 G C -0.290 174.661 174.900 0.085 0.000 1.247 104 G CA 0.024 45.050 45.100 -0.123 0.000 1.020 104 G HN 1.028 nan 8.290 nan 0.000 0.529 105 S N -1.629 114.093 115.700 0.037 0.000 2.759 105 S HA 0.887 5.357 4.470 0.001 0.000 0.310 105 S C -0.896 173.643 174.600 -0.102 0.000 1.123 105 S CA -0.515 57.703 58.200 0.029 0.000 0.959 105 S CB 0.970 64.210 63.200 0.066 0.000 1.172 105 S HN 0.796 nan 8.310 nan 0.000 0.539 106 F N 1.838 121.863 119.950 0.126 0.000 2.422 106 F HA 0.511 5.040 4.527 0.003 0.000 0.333 106 F C 1.401 177.254 175.800 0.088 0.000 1.095 106 F CA -0.700 57.369 58.000 0.114 0.000 1.038 106 F CB 1.242 40.265 39.000 0.038 0.000 1.156 106 F HN 0.633 nan 8.300 nan 0.000 0.483 107 K N 0.102 120.647 120.400 0.243 0.000 2.020 107 K HA -0.112 4.208 4.320 0.001 0.000 0.212 107 K C 0.779 177.465 176.600 0.142 0.000 1.050 107 K CA 1.986 58.364 56.287 0.152 0.000 0.929 107 K CB -0.253 32.324 32.500 0.128 0.000 0.714 107 K HN 0.830 nan 8.250 nan 0.000 0.443 108 T N -4.173 110.480 114.554 0.166 0.000 2.742 108 T HA 0.483 4.834 4.350 0.001 0.000 0.282 108 T C 0.912 175.682 174.700 0.117 0.000 1.025 108 T CA -0.392 61.778 62.100 0.116 0.000 1.020 108 T CB 1.650 70.567 68.868 0.081 0.000 1.317 108 T HN 0.010 nan 8.240 nan 0.000 0.538 109 K N -0.438 120.005 120.400 0.071 0.000 2.243 109 K HA 0.124 4.444 4.320 0.001 0.000 0.201 109 K C 2.126 178.752 176.600 0.044 0.000 1.051 109 K CA 1.457 57.777 56.287 0.055 0.000 0.970 109 K CB -1.113 31.409 32.500 0.037 0.000 0.755 109 K HN 0.645 nan 8.250 nan 0.000 0.465 110 Q N 1.316 121.133 119.800 0.029 0.000 2.119 110 Q HA -0.100 4.241 4.340 0.001 0.000 0.201 110 Q C 1.495 177.482 176.000 -0.022 0.000 0.972 110 Q CA 1.809 57.611 55.803 -0.001 0.000 0.847 110 Q CB -0.169 28.572 28.738 0.006 0.000 0.903 110 Q HN 0.641 nan 8.270 nan 0.000 0.433 111 D N -0.490 119.925 120.400 0.026 0.000 2.137 111 D HA -0.202 4.438 4.640 0.001 0.000 0.189 111 D C 1.485 177.706 176.300 -0.133 0.000 0.998 111 D CA 1.431 55.458 54.000 0.045 0.000 0.839 111 D CB -0.593 40.345 40.800 0.230 0.000 0.962 111 D HN 0.314 nan 8.370 nan 0.000 0.446 112 F N 1.178 120.807 119.950 -0.534 0.000 2.120 112 F HA -0.182 4.345 4.527 0.000 0.000 0.300 112 F C 2.183 177.720 175.800 -0.439 0.000 1.095 112 F CA 1.215 58.659 58.000 -0.926 0.000 1.249 112 F CB -0.410 37.938 39.000 -1.086 0.000 0.995 112 F HN -0.060 nan 8.300 nan 0.000 0.480 113 I N 0.115 120.457 120.570 -0.380 0.000 2.226 113 I HA -0.308 3.863 4.170 0.001 0.000 0.245 113 I C 2.158 178.074 176.117 -0.334 0.000 1.100 113 I CA 1.524 62.603 61.300 -0.367 0.000 1.374 113 I CB -0.696 37.209 38.000 -0.158 0.000 1.057 113 I HN 0.108 nan 8.210 nan 0.000 0.413 114 D N 0.821 121.081 120.400 -0.233 0.000 2.084 114 D HA -0.175 4.466 4.640 0.001 0.000 0.194 114 D C 2.092 178.267 176.300 -0.210 0.000 0.990 114 D CA 1.205 55.104 54.000 -0.169 0.000 0.826 114 D CB -0.429 40.318 40.800 -0.090 0.000 0.971 114 D HN 0.158 nan 8.370 nan 0.000 0.453 115 L N 1.269 122.343 121.223 -0.249 0.000 2.043 115 L HA -0.189 4.152 4.340 0.001 0.000 0.212 115 L C 2.060 178.716 176.870 -0.356 0.000 1.075 115 L CA 1.411 56.102 54.840 -0.249 0.000 0.752 115 L CB -0.519 41.412 42.059 -0.214 0.000 0.891 115 L HN 0.003 nan 8.230 nan 0.000 0.432 116 I N -0.313 119.955 120.570 -0.503 0.000 2.361 116 I HA -0.233 3.938 4.170 0.001 0.000 0.251 116 I C 2.470 178.454 176.117 -0.222 0.000 1.133 116 I CA 1.232 62.270 61.300 -0.436 0.000 1.413 116 I CB -1.208 36.435 38.000 -0.595 0.000 1.073 116 I HN 0.461 nan 8.210 nan 0.000 0.424 117 E N 0.587 120.669 120.200 -0.196 0.000 2.047 117 E HA -0.144 4.207 4.350 0.001 0.000 0.191 117 E C 2.375 178.943 176.600 -0.054 0.000 0.987 117 E CA 1.125 57.476 56.400 -0.082 0.000 0.799 117 E CB -0.155 29.491 29.700 -0.090 0.000 0.752 117 E HN 0.258 nan 8.360 nan 0.000 0.449 118 V N 1.980 121.828 119.914 -0.110 0.000 2.282 118 V HA -0.290 3.830 4.120 0.001 0.000 0.249 118 V C 2.334 178.344 176.094 -0.140 0.000 1.057 118 V CA 1.717 63.947 62.300 -0.115 0.000 1.032 118 V CB -0.510 31.238 31.823 -0.125 0.000 0.645 118 V HN 0.248 nan 8.190 nan 0.000 0.447 119 I N -1.350 119.120 120.570 -0.168 0.000 2.142 119 I HA -0.275 3.896 4.170 0.001 0.000 0.240 119 I C 2.448 178.475 176.117 -0.149 0.000 1.078 119 I CA 2.099 63.290 61.300 -0.182 0.000 1.343 119 I CB -0.536 37.328 38.000 -0.226 0.000 1.046 119 I HN 0.326 nan 8.210 nan 0.000 0.405 120 Y N 2.025 122.219 120.300 -0.176 0.000 2.128 120 Y HA -0.275 4.275 4.550 0.001 0.000 0.284 120 Y C 2.775 178.555 175.900 -0.200 0.000 1.154 120 Y CA 1.683 59.698 58.100 -0.141 0.000 1.149 120 Y CB -0.276 38.148 38.460 -0.060 0.000 0.976 120 Y HN -0.026 nan 8.280 nan 0.000 0.505 121 R N -0.678 119.718 120.500 -0.174 0.000 2.061 121 R HA -0.109 4.232 4.340 0.001 0.000 0.230 121 R C 2.624 178.747 176.300 -0.296 0.000 1.140 121 R CA 1.196 57.154 56.100 -0.236 0.000 0.940 121 R CB -1.224 29.021 30.300 -0.092 0.000 0.839 121 R HN 0.507 nan 8.270 nan 0.000 0.429 122 G N 0.915 109.570 108.800 -0.242 0.000 2.505 122 G HA2 -0.329 3.631 3.960 0.001 0.000 0.220 122 G HA3 -0.329 3.631 3.960 0.001 0.000 0.220 122 G C 1.545 176.246 174.900 -0.331 0.000 1.145 122 G CA 1.122 46.079 45.100 -0.238 0.000 0.761 122 G HN 0.450 nan 8.290 nan 0.000 0.571 123 A N -0.126 122.394 122.820 -0.500 0.000 1.898 123 A HA 0.108 4.428 4.320 0.001 0.000 0.216 123 A C 2.323 179.381 177.584 -0.877 0.000 1.181 123 A CA 2.081 53.631 52.037 -0.811 0.000 0.620 123 A CB -0.326 17.862 19.000 -1.353 0.000 0.819 123 A HN 0.346 nan 8.150 nan 0.000 0.442 124 M N -0.119 118.988 119.600 -0.822 0.000 2.213 124 M HA -0.028 4.452 4.480 0.001 0.000 0.263 124 M C 1.635 177.765 176.300 -0.284 0.000 1.062 124 M CA 1.210 56.196 55.300 -0.524 0.000 1.105 124 M CB -0.346 31.893 32.600 -0.602 0.000 1.385 124 M HN 0.276 nan 8.290 nan 0.000 0.417 125 R N -0.588 119.750 120.500 -0.271 0.000 2.335 125 R HA 0.237 4.577 4.340 0.001 0.000 0.223 125 R C 0.866 177.085 176.300 -0.136 0.000 0.940 125 R CA 0.644 56.645 56.100 -0.165 0.000 1.086 125 R CB -0.484 29.729 30.300 -0.145 0.000 1.073 125 R HN 0.603 nan 8.270 nan 0.000 0.504 126 G N 1.883 110.589 108.800 -0.158 0.000 2.143 126 G HA2 -0.311 3.650 3.960 0.001 0.000 0.248 126 G HA3 -0.311 3.650 3.960 0.001 0.000 0.248 126 G C 0.016 174.855 174.900 -0.101 0.000 0.991 126 G CA 0.217 45.257 45.100 -0.100 0.000 0.689 126 G HN 0.287 nan 8.290 nan 0.000 0.522 127 K N -0.918 119.395 120.400 -0.146 0.000 2.098 127 K HA 0.720 5.041 4.320 0.001 0.000 0.244 127 K C 1.133 177.666 176.600 -0.112 0.000 1.014 127 K CA -0.521 55.695 56.287 -0.119 0.000 0.917 127 K CB 0.902 33.322 32.500 -0.133 0.000 1.072 127 K HN 0.105 nan 8.250 nan 0.000 0.477 128 L N 0.632 121.804 121.223 -0.085 0.000 3.039 128 L HA 0.315 4.656 4.340 0.001 0.000 0.269 128 L C -0.336 176.488 176.870 -0.077 0.000 1.169 128 L CA -0.208 54.594 54.840 -0.064 0.000 0.986 128 L CB 0.621 42.658 42.059 -0.037 0.000 1.377 128 L HN 0.507 nan 8.230 nan 0.000 0.575 129 I N 0.869 121.383 120.570 -0.093 0.000 2.656 129 I HA 0.576 4.747 4.170 0.001 0.000 0.292 129 I C -0.938 175.098 176.117 -0.135 0.000 1.144 129 I CA -0.764 60.471 61.300 -0.108 0.000 1.038 129 I CB 2.099 40.051 38.000 -0.080 0.000 1.244 129 I HN -0.153 nan 8.210 nan 0.000 0.420 130 V N 3.488 123.299 119.914 -0.172 0.000 3.130 130 V HA 0.665 4.785 4.120 0.001 0.000 0.310 130 V C -1.051 174.917 176.094 -0.210 0.000 1.158 130 V CA -0.700 61.495 62.300 -0.175 0.000 1.029 130 V CB 1.885 33.603 31.823 -0.175 0.000 1.057 130 V HN 0.824 nan 8.190 nan 0.000 0.436 131 Q N 1.173 120.871 119.800 -0.170 0.000 2.230 131 Q HA 0.504 4.845 4.340 0.001 0.000 0.253 131 Q C -0.078 175.851 176.000 -0.118 0.000 0.919 131 Q CA -0.401 55.303 55.803 -0.166 0.000 0.908 131 Q CB 1.895 30.561 28.738 -0.119 0.000 1.245 131 Q HN 0.977 nan 8.270 nan 0.000 0.437 132 S N 2.491 118.142 115.700 -0.082 0.000 2.533 132 S HA 0.131 4.601 4.470 0.001 0.000 0.282 132 S C -1.477 173.146 174.600 0.039 0.000 1.304 132 S CA -1.147 57.080 58.200 0.045 0.000 1.063 132 S CB 0.475 63.822 63.200 0.245 0.000 0.881 132 S HN 0.478 nan 8.310 nan 0.000 0.493 133 P HA 0.170 nan 4.420 nan 0.000 0.249 133 P C 0.538 177.869 177.300 0.052 0.000 1.229 133 P CA 0.195 63.306 63.100 0.018 0.000 0.788 133 P CB -0.199 31.493 31.700 -0.014 0.000 1.072 134 I N -3.306 117.328 120.570 0.106 0.000 4.039 134 I HA 0.687 4.857 4.170 0.001 0.000 0.245 134 I C -1.159 175.052 176.117 0.156 0.000 1.135 134 I CA -1.055 60.326 61.300 0.135 0.000 1.354 134 I CB 0.960 39.072 38.000 0.186 0.000 1.382 134 I HN -0.400 nan 8.210 nan 0.000 0.455 135 D N 0.218 120.724 120.400 0.177 0.000 2.596 135 D HA 0.506 5.146 4.640 0.001 0.000 0.234 135 D C -2.302 174.101 176.300 0.171 0.000 1.181 135 D CA -1.270 52.817 54.000 0.144 0.000 0.856 135 D CB 2.706 43.560 40.800 0.091 0.000 1.498 135 D HN 0.365 nan 8.370 nan 0.000 0.446 136 P HA 0.095 nan 4.420 nan 0.000 0.239 136 P C -0.526 176.796 177.300 0.036 0.000 1.302 136 P CA 0.635 63.741 63.100 0.010 0.000 0.676 136 P CB 0.397 31.979 31.700 -0.197 0.000 1.093 137 K N 0.000 120.374 120.400 -0.043 0.000 2.780 137 K HA 0.000 4.321 4.320 0.001 0.000 0.191 137 K CA 0.000 56.279 56.287 -0.014 0.000 0.838 137 K CB 0.000 32.517 32.500 0.028 0.000 1.064 137 K HN 0.000 nan 8.250 nan 0.000 0.543