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 1q7y_1_H DATA FIRST_RESID 1 DATA SEQUENCE PVYVDFDVPA DLEDDALEAL EVARDTGAVK KGTNETTKSI ERGSAELVFV DATA SEQUENCE AEDVQPEEIV MHIPELADEK GVPFIFVEQQ DDLGHAAGLE VGSAAAAVTD DATA SEQUENCE AGAAATVLEE IADKVEELR 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.034 177.300 -0.443 0.000 1.155 1 P CA 0.000 62.742 63.100 -0.596 0.000 0.800 1 P CB 0.000 31.480 31.700 -0.367 0.000 0.726 2 V N -1.125 118.554 119.914 -0.391 0.000 3.354 2 V HA 0.080 4.200 4.120 -0.000 0.000 0.258 2 V C 1.778 177.831 176.094 -0.069 0.000 1.159 2 V CA 1.378 63.584 62.300 -0.156 0.000 1.125 2 V CB -0.936 30.861 31.823 -0.044 0.000 0.774 2 V HN 0.379 nan 8.190 nan 0.000 0.464 3 Y N -0.373 119.874 120.300 -0.088 0.000 2.449 3 Y HA 0.642 5.192 4.550 0.000 0.000 0.254 3 Y C 0.716 176.588 175.900 -0.047 0.000 1.140 3 Y CA -0.905 57.166 58.100 -0.048 0.000 1.272 3 Y CB -0.681 37.755 38.460 -0.040 0.000 1.114 3 Y HN 0.003 nan 8.280 nan 0.000 0.525 4 V N 3.463 123.139 119.914 -0.397 0.000 2.353 4 V HA 0.095 4.215 4.120 -0.000 0.000 0.264 4 V C -0.115 175.836 176.094 -0.238 0.000 1.049 4 V CA -0.208 61.722 62.300 -0.616 0.000 0.896 4 V CB 0.764 31.977 31.823 -1.016 0.000 1.025 4 V HN 0.325 nan 8.190 nan 0.000 0.475 5 D N 4.184 124.577 120.400 -0.012 0.000 2.369 5 D HA 0.195 4.835 4.640 -0.000 0.000 0.211 5 D C -0.158 176.290 176.300 0.247 0.000 1.077 5 D CA 0.585 54.658 54.000 0.121 0.000 0.842 5 D CB 0.623 41.572 40.800 0.249 0.000 0.947 5 D HN 0.557 nan 8.370 nan 0.000 0.509 6 F N -0.692 119.388 119.950 0.217 0.000 2.650 6 F HA 0.475 5.002 4.527 -0.000 0.000 0.310 6 F C -1.356 174.545 175.800 0.169 0.000 1.112 6 F CA -1.569 56.528 58.000 0.161 0.000 0.986 6 F CB 1.005 40.092 39.000 0.145 0.000 1.285 6 F HN -0.413 nan 8.300 nan 0.000 0.440 7 D N 1.738 122.348 120.400 0.351 0.000 2.198 7 D HA 0.513 5.153 4.640 -0.000 0.000 0.245 7 D C -1.107 175.371 176.300 0.298 0.000 1.079 7 D CA -0.331 53.814 54.000 0.242 0.000 0.854 7 D CB 2.087 42.951 40.800 0.107 0.000 1.148 7 D HN 0.548 nan 8.370 nan 0.000 0.456 8 V N 6.313 126.406 119.914 0.298 0.000 2.339 8 V HA 0.281 4.401 4.120 -0.000 0.000 0.261 8 V C -1.810 174.370 176.094 0.143 0.000 1.058 8 V CA -1.452 60.994 62.300 0.244 0.000 0.897 8 V CB 0.701 32.701 31.823 0.295 0.000 1.052 8 V HN 0.629 nan 8.190 nan 0.000 0.480 9 P HA -0.000 nan 4.420 nan 0.000 0.266 9 P C 0.939 178.281 177.300 0.070 0.000 1.186 9 P CA 0.409 63.550 63.100 0.069 0.000 0.767 9 P CB 0.709 32.438 31.700 0.049 0.000 0.820 10 A N 3.231 126.086 122.820 0.058 0.000 1.884 10 A HA -0.280 4.040 4.320 -0.000 0.000 0.219 10 A C 1.819 179.437 177.584 0.057 0.000 1.197 10 A CA 2.229 54.300 52.037 0.057 0.000 0.637 10 A CB -1.247 17.779 19.000 0.043 0.000 0.827 10 A HN 0.573 nan 8.150 nan 0.000 0.450 11 D N -0.328 120.100 120.400 0.046 0.000 2.097 11 D HA -0.150 4.490 4.640 -0.000 0.000 0.195 11 D C 1.997 178.326 176.300 0.049 0.000 0.989 11 D CA 1.239 55.264 54.000 0.042 0.000 0.827 11 D CB -0.505 40.314 40.800 0.031 0.000 0.966 11 D HN 0.451 nan 8.370 nan 0.000 0.456 12 L N 1.020 122.272 121.223 0.048 0.000 2.013 12 L HA -0.258 4.082 4.340 -0.000 0.000 0.212 12 L C 2.547 179.460 176.870 0.072 0.000 1.073 12 L CA 1.733 56.601 54.840 0.047 0.000 0.753 12 L CB -0.226 41.859 42.059 0.043 0.000 0.890 12 L HN 0.043 nan 8.230 nan 0.000 0.432 13 E N -0.274 119.983 120.200 0.094 0.000 2.070 13 E HA -0.286 4.064 4.350 -0.000 0.000 0.197 13 E C 1.700 178.377 176.600 0.128 0.000 1.004 13 E CA 1.836 58.314 56.400 0.129 0.000 0.805 13 E CB -0.049 29.728 29.700 0.129 0.000 0.744 13 E HN 0.539 nan 8.360 nan 0.000 0.451 14 D N 0.820 121.277 120.400 0.094 0.000 2.088 14 D HA -0.186 4.454 4.640 -0.000 0.000 0.191 14 D C 1.681 178.034 176.300 0.088 0.000 0.992 14 D CA 1.500 55.550 54.000 0.083 0.000 0.831 14 D CB -0.477 40.360 40.800 0.060 0.000 0.973 14 D HN 0.273 nan 8.370 nan 0.000 0.447 15 D N 0.843 121.288 120.400 0.075 0.000 2.172 15 D HA -0.176 4.464 4.640 -0.000 0.000 0.196 15 D C 1.979 178.342 176.300 0.105 0.000 0.999 15 D CA 1.314 55.356 54.000 0.070 0.000 0.856 15 D CB -0.319 40.511 40.800 0.050 0.000 0.934 15 D HN 0.179 nan 8.370 nan 0.000 0.453 16 A N 0.740 123.646 122.820 0.143 0.000 1.858 16 A HA -0.127 4.193 4.320 -0.000 0.000 0.216 16 A C 2.472 180.265 177.584 0.349 0.000 1.190 16 A CA 0.984 53.175 52.037 0.257 0.000 0.617 16 A CB -0.843 18.310 19.000 0.255 0.000 0.827 16 A HN 0.207 nan 8.150 nan 0.000 0.443 17 L N -0.827 120.537 121.223 0.235 0.000 2.046 17 L HA -0.212 4.128 4.340 -0.000 0.000 0.208 17 L C 2.640 179.538 176.870 0.047 0.000 1.077 17 L CA 1.644 56.545 54.840 0.103 0.000 0.747 17 L CB -0.618 41.494 42.059 0.089 0.000 0.896 17 L HN 0.494 nan 8.230 nan 0.000 0.432 18 E N 0.107 120.350 120.200 0.072 0.000 2.058 18 E HA -0.244 4.106 4.350 -0.000 0.000 0.194 18 E C 2.298 178.925 176.600 0.045 0.000 0.997 18 E CA 1.240 57.669 56.400 0.049 0.000 0.801 18 E CB -0.171 29.560 29.700 0.052 0.000 0.746 18 E HN 0.502 nan 8.360 nan 0.000 0.450 19 A N 0.983 123.853 122.820 0.083 0.000 1.933 19 A HA -0.174 4.146 4.320 -0.000 0.000 0.218 19 A C 2.121 179.747 177.584 0.070 0.000 1.175 19 A CA 1.010 53.102 52.037 0.092 0.000 0.628 19 A CB -0.439 18.647 19.000 0.143 0.000 0.814 19 A HN 0.222 nan 8.150 nan 0.000 0.444 20 L N 0.240 121.481 121.223 0.030 0.000 2.093 20 L HA -0.107 4.233 4.340 -0.000 0.000 0.208 20 L C 2.115 178.918 176.870 -0.111 0.000 1.085 20 L CA 2.234 56.997 54.840 -0.128 0.000 0.755 20 L CB -0.579 41.196 42.059 -0.474 0.000 0.904 20 L HN 0.536 nan 8.230 nan 0.000 0.435 21 E N -0.881 119.273 120.200 -0.077 0.000 2.152 21 E HA -0.140 4.210 4.350 -0.000 0.000 0.192 21 E C 2.115 178.688 176.600 -0.045 0.000 0.983 21 E CA 1.379 57.735 56.400 -0.073 0.000 0.818 21 E CB -0.253 29.415 29.700 -0.054 0.000 0.758 21 E HN 0.560 nan 8.360 nan 0.000 0.467 22 V N -1.336 118.567 119.914 -0.020 0.000 2.871 22 V HA 0.089 4.209 4.120 -0.000 0.000 0.256 22 V C 2.191 178.281 176.094 -0.007 0.000 1.082 22 V CA 1.176 63.471 62.300 -0.008 0.000 1.105 22 V CB -0.242 31.585 31.823 0.007 0.000 0.713 22 V HN 0.163 nan 8.190 nan 0.000 0.473 23 A N 2.605 125.421 122.820 -0.007 0.000 1.873 23 A HA -0.135 4.185 4.320 -0.000 0.000 0.215 23 A C 2.424 179.997 177.584 -0.017 0.000 1.186 23 A CA 1.823 53.859 52.037 -0.001 0.000 0.616 23 A CB -0.532 18.475 19.000 0.012 0.000 0.823 23 A HN 0.751 nan 8.150 nan 0.000 0.442 24 R N -0.294 120.182 120.500 -0.040 0.000 2.115 24 R HA -0.075 4.265 4.340 -0.000 0.000 0.230 24 R C 1.025 177.305 176.300 -0.033 0.000 1.111 24 R CA 1.680 57.753 56.100 -0.045 0.000 0.976 24 R CB -0.535 29.722 30.300 -0.071 0.000 0.870 24 R HN 0.419 nan 8.270 nan 0.000 0.445 25 D N 0.275 120.657 120.400 -0.029 0.000 2.201 25 D HA -0.023 4.617 4.640 -0.000 0.000 0.209 25 D C 1.503 177.796 176.300 -0.013 0.000 0.961 25 D CA 1.557 55.544 54.000 -0.022 0.000 0.861 25 D CB 0.049 40.836 40.800 -0.021 0.000 0.997 25 D HN 0.262 nan 8.370 nan 0.000 0.486 26 T N -0.052 114.497 114.554 -0.008 0.000 2.939 26 T HA 0.158 4.508 4.350 -0.000 0.000 0.254 26 T C 1.240 175.940 174.700 -0.000 0.000 1.041 26 T CA 0.858 62.956 62.100 -0.003 0.000 1.142 26 T CB 0.341 69.209 68.868 0.001 0.000 0.874 26 T HN 0.145 nan 8.240 nan 0.000 0.452 27 G N 0.581 109.382 108.800 0.001 0.000 3.175 27 G HA2 0.707 4.667 3.960 -0.000 0.000 0.153 27 G HA3 0.707 4.667 3.960 -0.000 0.000 0.153 27 G C -1.281 173.620 174.900 0.001 0.000 1.216 27 G CA -0.167 44.936 45.100 0.005 0.000 0.943 27 G HN 0.488 nan 8.290 nan 0.000 0.611 28 A N -0.924 121.900 122.820 0.007 0.000 2.386 28 A HA 0.774 5.094 4.320 -0.000 0.000 0.311 28 A C -0.712 176.878 177.584 0.009 0.000 1.068 28 A CA -0.349 51.691 52.037 0.005 0.000 0.743 28 A CB 1.713 20.717 19.000 0.007 0.000 1.258 28 A HN 1.928 nan 8.150 nan 0.000 0.429 29 V N -0.945 118.969 119.914 -0.001 0.000 2.971 29 V HA 0.764 4.884 4.120 -0.000 0.000 0.309 29 V C -1.224 174.868 176.094 -0.003 0.000 1.130 29 V CA -1.174 61.126 62.300 -0.001 0.000 0.964 29 V CB 2.064 33.867 31.823 -0.033 0.000 1.029 29 V HN 0.673 nan 8.190 nan 0.000 0.427 30 K N 2.958 123.364 120.400 0.011 0.000 2.235 30 K HA 0.579 4.899 4.320 -0.000 0.000 0.266 30 K C -0.814 175.789 176.600 0.005 0.000 0.980 30 K CA -0.347 55.946 56.287 0.010 0.000 0.849 30 K CB 1.917 34.430 32.500 0.023 0.000 1.098 30 K HN 0.891 nan 8.250 nan 0.000 0.445 31 K N 0.716 121.113 120.400 -0.005 0.000 2.244 31 K HA 0.715 5.035 4.320 -0.000 0.000 0.260 31 K C -0.070 176.531 176.600 0.001 0.000 0.951 31 K CA -1.034 55.247 56.287 -0.010 0.000 0.826 31 K CB 1.715 34.201 32.500 -0.024 0.000 1.108 31 K HN 0.697 nan 8.250 nan 0.000 0.433 32 G N 1.206 110.010 108.800 0.008 0.000 3.069 32 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.686 32 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.686 32 G C 0.337 175.248 174.900 0.018 0.000 1.161 32 G CA -0.702 44.406 45.100 0.012 0.000 0.804 32 G HN 0.464 nan 8.290 nan 0.000 0.608 33 T N 1.310 115.876 114.554 0.020 0.000 2.897 33 T HA -0.172 4.178 4.350 -0.000 0.000 0.271 33 T C 2.159 176.887 174.700 0.046 0.000 1.084 33 T CA 1.910 64.025 62.100 0.026 0.000 1.123 33 T CB -0.095 68.793 68.868 0.032 0.000 0.865 33 T HN 0.553 nan 8.240 nan 0.000 0.496 34 N N 0.814 119.535 118.700 0.035 0.000 2.197 34 N HA -0.010 4.730 4.740 -0.000 0.000 0.184 34 N C 1.843 177.371 175.510 0.029 0.000 1.030 34 N CA 0.987 54.057 53.050 0.034 0.000 0.851 34 N CB -0.059 38.438 38.487 0.017 0.000 1.003 34 N HN 0.410 nan 8.380 nan 0.000 0.430 35 E N -0.530 119.683 120.200 0.022 0.000 2.049 35 E HA -0.192 4.158 4.350 -0.000 0.000 0.198 35 E C 1.661 178.276 176.600 0.025 0.000 1.007 35 E CA 1.834 58.246 56.400 0.019 0.000 0.809 35 E CB -0.303 29.405 29.700 0.014 0.000 0.749 35 E HN 0.384 nan 8.360 nan 0.000 0.450 36 T N 0.600 115.171 114.554 0.028 0.000 2.699 36 T HA -0.190 4.160 4.350 -0.000 0.000 0.268 36 T C 2.008 176.724 174.700 0.027 0.000 1.036 36 T CA 1.899 64.017 62.100 0.030 0.000 1.147 36 T CB -0.528 68.355 68.868 0.025 0.000 0.862 36 T HN 0.220 nan 8.240 nan 0.000 0.446 37 T N 1.999 116.577 114.554 0.040 0.000 2.720 37 T HA -0.093 4.257 4.350 -0.000 0.000 0.268 37 T C 1.944 176.669 174.700 0.041 0.000 1.037 37 T CA 1.116 63.253 62.100 0.061 0.000 1.144 37 T CB -0.209 68.734 68.868 0.125 0.000 0.864 37 T HN 0.479 nan 8.240 nan 0.000 0.444 38 K N 1.054 121.473 120.400 0.032 0.000 2.283 38 K HA 0.031 4.351 4.320 -0.000 0.000 0.202 38 K C 2.648 179.261 176.600 0.022 0.000 1.048 38 K CA 0.906 57.207 56.287 0.023 0.000 0.948 38 K CB -0.074 32.436 32.500 0.017 0.000 0.742 38 K HN 0.199 nan 8.250 nan 0.000 0.458 39 S N 1.486 117.201 115.700 0.024 0.000 2.357 39 S HA -0.040 4.430 4.470 -0.000 0.000 0.221 39 S C 1.985 176.600 174.600 0.025 0.000 1.031 39 S CA 0.867 59.082 58.200 0.025 0.000 0.982 39 S CB -0.153 63.066 63.200 0.032 0.000 0.853 39 S HN 0.204 nan 8.310 nan 0.000 0.458 40 I N 1.758 122.343 120.570 0.025 0.000 2.226 40 I HA -0.217 3.953 4.170 -0.000 0.000 0.245 40 I C 2.458 178.589 176.117 0.023 0.000 1.100 40 I CA 1.389 62.702 61.300 0.023 0.000 1.374 40 I CB -0.556 37.452 38.000 0.014 0.000 1.057 40 I HN 0.367 nan 8.210 nan 0.000 0.413 41 E N 0.873 121.087 120.200 0.023 0.000 2.047 41 E HA -0.167 4.183 4.350 -0.000 0.000 0.191 41 E C 2.267 178.876 176.600 0.016 0.000 0.987 41 E CA 0.914 57.326 56.400 0.020 0.000 0.799 41 E CB -0.111 29.601 29.700 0.019 0.000 0.752 41 E HN 0.440 nan 8.360 nan 0.000 0.449 42 R N -0.341 120.168 120.500 0.016 0.000 2.235 42 R HA 0.001 4.341 4.340 -0.000 0.000 0.213 42 R C 1.430 177.739 176.300 0.014 0.000 1.059 42 R CA 0.645 56.753 56.100 0.013 0.000 0.997 42 R CB 0.025 30.333 30.300 0.013 0.000 0.884 42 R HN 0.338 nan 8.270 nan 0.000 0.462 43 G N 0.402 109.212 108.800 0.017 0.000 2.179 43 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.260 43 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.260 43 G C 0.847 175.757 174.900 0.017 0.000 0.977 43 G CA 0.618 45.728 45.100 0.017 0.000 0.641 43 G HN 0.467 nan 8.290 nan 0.000 0.533 44 S N -0.583 115.127 115.700 0.018 0.000 2.701 44 S HA 0.649 5.119 4.470 -0.000 0.000 0.220 44 S C 1.001 175.616 174.600 0.025 0.000 0.954 44 S CA 1.037 59.248 58.200 0.019 0.000 0.936 44 S CB 0.416 63.626 63.200 0.017 0.000 0.777 44 S HN 1.842 nan 8.310 nan 0.000 0.518 45 A N 0.672 123.509 122.820 0.028 0.000 2.292 45 A HA 0.651 4.971 4.320 -0.000 0.000 0.319 45 A C 0.598 178.202 177.584 0.033 0.000 1.206 45 A CA -0.692 51.367 52.037 0.037 0.000 0.835 45 A CB 0.850 19.874 19.000 0.041 0.000 1.164 45 A HN 0.371 nan 8.150 nan 0.000 0.505 46 E N 0.993 121.216 120.200 0.038 0.000 2.110 46 E HA 0.205 4.555 4.350 -0.000 0.000 0.193 46 E C -0.405 176.203 176.600 0.014 0.000 0.950 46 E CA 0.424 56.839 56.400 0.024 0.000 0.840 46 E CB 0.288 30.003 29.700 0.026 0.000 0.809 46 E HN 0.545 nan 8.360 nan 0.000 0.465 47 L N 0.961 122.204 121.223 0.033 0.000 2.409 47 L HA 0.370 4.710 4.340 -0.000 0.000 0.272 47 L C -1.276 175.614 176.870 0.034 0.000 0.980 47 L CA -1.068 53.760 54.840 -0.020 0.000 0.826 47 L CB 1.944 43.957 42.059 -0.077 0.000 1.268 47 L HN -0.106 nan 8.230 nan 0.000 0.407 48 V N 1.211 121.116 119.914 -0.014 0.000 2.513 48 V HA 0.646 4.766 4.120 -0.000 0.000 0.299 48 V C -0.707 175.378 176.094 -0.016 0.000 1.035 48 V CA -0.510 61.840 62.300 0.083 0.000 0.889 48 V CB 1.369 33.236 31.823 0.074 0.000 0.988 48 V HN 0.565 nan 8.190 nan 0.000 0.440 49 F N 3.222 123.201 119.950 0.049 0.000 2.415 49 F HA 0.731 5.258 4.527 -0.000 0.000 0.348 49 F C 0.182 176.020 175.800 0.063 0.000 1.119 49 F CA -0.755 57.285 58.000 0.066 0.000 1.069 49 F CB 1.963 41.000 39.000 0.062 0.000 1.124 49 F HN 0.360 nan 8.300 nan 0.000 0.472 50 V N 3.555 123.623 119.914 0.258 0.000 2.444 50 V HA 0.677 4.797 4.120 -0.000 0.000 0.294 50 V C 0.111 176.428 176.094 0.370 0.000 1.022 50 V CA -1.106 61.343 62.300 0.248 0.000 0.850 50 V CB 1.408 33.360 31.823 0.214 0.000 0.992 50 V HN 0.931 nan 8.190 nan 0.000 0.426 51 A N 3.570 126.542 122.820 0.252 0.000 2.386 51 A HA 0.445 4.765 4.320 -0.000 0.000 0.248 51 A C 0.713 178.445 177.584 0.247 0.000 1.082 51 A CA -0.027 52.142 52.037 0.219 0.000 0.789 51 A CB 0.266 19.351 19.000 0.142 0.000 1.025 51 A HN 0.924 nan 8.150 nan 0.000 0.490 52 E N -0.366 119.918 120.200 0.140 0.000 2.526 52 E HA -0.009 4.341 4.350 -0.000 0.000 0.208 52 E C -0.522 176.069 176.600 -0.016 0.000 0.997 52 E CA 0.280 56.687 56.400 0.011 0.000 0.961 52 E CB 0.399 30.023 29.700 -0.127 0.000 1.030 52 E HN 0.815 nan 8.360 nan 0.000 0.483 53 D N 0.415 120.840 120.400 0.042 0.000 2.643 53 D HA 0.034 4.674 4.640 -0.000 0.000 0.244 53 D C -0.066 176.268 176.300 0.056 0.000 1.257 53 D CA -0.312 53.704 54.000 0.026 0.000 0.831 53 D CB 0.039 40.853 40.800 0.023 0.000 1.043 53 D HN -0.207 nan 8.370 nan 0.000 0.488 54 V N 1.040 121.017 119.914 0.105 0.000 2.432 54 V HA 0.300 4.420 4.120 -0.000 0.000 0.271 54 V C 0.114 176.266 176.094 0.097 0.000 1.046 54 V CA -0.257 62.107 62.300 0.107 0.000 0.945 54 V CB 1.161 33.062 31.823 0.130 0.000 0.992 54 V HN 0.232 nan 8.190 nan 0.000 0.471 55 Q N 5.606 125.442 119.800 0.060 0.000 2.274 55 Q HA 0.464 4.804 4.340 -0.000 0.000 0.268 55 Q C -2.694 173.328 176.000 0.037 0.000 1.015 55 Q CA -1.506 54.325 55.803 0.047 0.000 0.775 55 Q CB 2.573 31.328 28.738 0.028 0.000 1.256 55 Q HN 0.651 nan 8.270 nan 0.000 0.442 56 P HA 0.222 nan 4.420 nan 0.000 0.275 56 P C 0.161 177.504 177.300 0.072 0.000 1.227 56 P CA -0.152 62.976 63.100 0.046 0.000 0.781 56 P CB 0.774 32.494 31.700 0.033 0.000 0.906 57 E N 0.720 120.982 120.200 0.104 0.000 2.393 57 E HA -0.228 4.122 4.350 -0.000 0.000 0.201 57 E C 1.025 177.698 176.600 0.122 0.000 1.025 57 E CA 0.989 57.504 56.400 0.192 0.000 0.856 57 E CB 0.052 29.885 29.700 0.221 0.000 0.771 57 E HN 0.562 nan 8.360 nan 0.000 0.526 58 E N 0.506 120.750 120.200 0.074 0.000 2.153 58 E HA -0.135 4.215 4.350 -0.000 0.000 0.194 58 E C 1.798 178.430 176.600 0.054 0.000 0.988 58 E CA 0.653 57.086 56.400 0.055 0.000 0.811 58 E CB -0.015 29.706 29.700 0.036 0.000 0.746 58 E HN 0.314 nan 8.360 nan 0.000 0.466 59 I N -0.191 120.400 120.570 0.035 0.000 2.530 59 I HA -0.202 3.968 4.170 -0.000 0.000 0.257 59 I C 1.313 177.439 176.117 0.014 0.000 1.179 59 I CA 0.820 62.143 61.300 0.040 0.000 1.440 59 I CB 0.057 38.070 38.000 0.022 0.000 1.087 59 I HN 0.030 nan 8.210 nan 0.000 0.440 60 V N -0.757 119.063 119.914 -0.157 0.000 3.497 60 V HA 0.060 4.180 4.120 -0.000 0.000 0.272 60 V C 2.004 177.741 176.094 -0.596 0.000 1.474 60 V CA 0.116 62.146 62.300 -0.450 0.000 1.025 60 V CB 0.497 31.951 31.823 -0.616 0.000 0.820 60 V HN 0.225 nan 8.190 nan 0.000 0.437 61 M N 1.229 120.626 119.600 -0.338 0.000 2.153 61 M HA -0.291 4.189 4.480 -0.000 0.000 0.253 61 M C 2.198 178.438 176.300 -0.101 0.000 1.081 61 M CA 2.563 57.780 55.300 -0.138 0.000 1.076 61 M CB -0.786 31.850 32.600 0.059 0.000 1.350 61 M HN 0.693 nan 8.290 nan 0.000 0.401 62 H N -0.486 118.497 119.070 -0.145 0.000 2.448 62 H HA 0.026 4.582 4.556 0.000 0.000 0.292 62 H C 1.944 177.177 175.328 -0.160 0.000 1.035 62 H CA 0.652 56.632 56.048 -0.114 0.000 1.349 62 H CB -0.627 29.085 29.762 -0.084 0.000 1.425 62 H HN 0.256 nan 8.280 nan 0.000 0.539 63 I N 2.396 122.481 120.570 -0.810 0.000 2.103 63 I HA -0.221 3.949 4.170 -0.000 0.000 0.241 63 I C -0.339 175.443 176.117 -0.558 0.000 1.036 63 I CA 1.291 62.217 61.300 -0.623 0.000 1.300 63 I CB -2.308 35.326 38.000 -0.611 0.000 1.010 63 I HN 0.238 nan 8.210 nan 0.000 0.406 64 P HA -0.218 nan 4.420 nan 0.000 0.211 64 P C 1.823 178.939 177.300 -0.306 0.000 1.181 64 P CA 1.848 64.485 63.100 -0.772 0.000 0.929 64 P CB -0.089 31.410 31.700 -0.334 0.000 0.789 65 E N -0.837 119.297 120.200 -0.109 0.000 2.118 65 E HA -0.212 4.138 4.350 -0.000 0.000 0.195 65 E C 1.916 178.512 176.600 -0.008 0.000 0.992 65 E CA 0.783 57.181 56.400 -0.003 0.000 0.804 65 E CB -0.608 29.105 29.700 0.022 0.000 0.741 65 E HN -0.040 nan 8.360 nan 0.000 0.458 66 L N 0.763 121.958 121.223 -0.046 0.000 2.079 66 L HA -0.140 4.200 4.340 -0.000 0.000 0.210 66 L C 2.223 179.087 176.870 -0.011 0.000 1.081 66 L CA 2.204 57.034 54.840 -0.016 0.000 0.752 66 L CB -0.641 41.414 42.059 -0.007 0.000 0.896 66 L HN 0.192 nan 8.230 nan 0.000 0.433 67 A N -0.872 121.916 122.820 -0.052 0.000 1.873 67 A HA -0.194 4.126 4.320 -0.000 0.000 0.215 67 A C 2.013 179.682 177.584 0.141 0.000 1.186 67 A CA 1.738 53.808 52.037 0.054 0.000 0.616 67 A CB -0.811 18.249 19.000 0.101 0.000 0.823 67 A HN 0.532 nan 8.150 nan 0.000 0.442 68 D N 0.175 120.679 120.400 0.174 0.000 2.123 68 D HA -0.173 4.467 4.640 -0.000 0.000 0.196 68 D C 1.754 178.106 176.300 0.087 0.000 0.992 68 D CA 1.646 55.743 54.000 0.161 0.000 0.833 68 D CB -0.443 40.466 40.800 0.180 0.000 0.954 68 D HN 0.876 nan 8.370 nan 0.000 0.455 69 E N 0.043 120.281 120.200 0.063 0.000 2.494 69 E HA -0.028 4.322 4.350 -0.000 0.000 0.193 69 E C 0.890 177.512 176.600 0.037 0.000 1.074 69 E CA 0.343 56.770 56.400 0.044 0.000 0.867 69 E CB 0.177 29.899 29.700 0.036 0.000 0.924 69 E HN -0.060 nan 8.360 nan 0.000 0.502 70 K N 0.069 120.495 120.400 0.043 0.000 2.506 70 K HA 0.146 4.466 4.320 -0.000 0.000 0.204 70 K C 0.980 177.601 176.600 0.036 0.000 1.045 70 K CA 0.330 56.638 56.287 0.035 0.000 1.074 70 K CB 1.023 33.543 32.500 0.033 0.000 0.842 70 K HN 0.315 nan 8.250 nan 0.000 0.514 71 G N 1.308 110.131 108.800 0.039 0.000 2.366 71 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.263 71 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.263 71 G C 0.492 175.409 174.900 0.028 0.000 0.986 71 G CA 0.869 45.985 45.100 0.027 0.000 0.632 71 G HN 0.191 nan 8.290 nan 0.000 0.555 72 V N 2.956 122.898 119.914 0.047 0.000 2.540 72 V HA 0.295 4.415 4.120 -0.000 0.000 0.297 72 V C -1.160 174.976 176.094 0.070 0.000 1.024 72 V CA -0.445 61.885 62.300 0.050 0.000 1.105 72 V CB 0.958 32.816 31.823 0.058 0.000 0.938 72 V HN 0.220 nan 8.190 nan 0.000 0.482 73 P HA 0.490 nan 4.420 nan 0.000 0.281 73 P C -1.006 176.287 177.300 -0.011 0.000 1.249 73 P CA -0.286 62.770 63.100 -0.073 0.000 0.810 73 P CB 0.629 32.247 31.700 -0.136 0.000 1.008 74 F N 0.469 120.324 119.950 -0.159 0.000 2.601 74 F HA 0.786 5.313 4.527 -0.000 0.000 0.309 74 F C -1.489 174.163 175.800 -0.247 0.000 1.089 74 F CA -1.365 56.500 58.000 -0.224 0.000 0.940 74 F CB 1.315 40.187 39.000 -0.213 0.000 1.273 74 F HN 0.176 nan 8.300 nan 0.000 0.450 75 I N 3.172 123.640 120.570 -0.170 0.000 2.582 75 I HA 0.484 4.654 4.170 -0.000 0.000 0.292 75 I C -1.585 174.503 176.117 -0.047 0.000 1.066 75 I CA -0.957 60.248 61.300 -0.158 0.000 1.053 75 I CB 1.815 39.662 38.000 -0.255 0.000 1.241 75 I HN 0.709 nan 8.210 nan 0.000 0.421 76 F N 6.743 126.827 119.950 0.223 0.000 2.445 76 F HA 0.336 4.863 4.527 -0.000 0.000 0.359 76 F C 0.097 175.988 175.800 0.152 0.000 1.101 76 F CA -0.695 57.398 58.000 0.155 0.000 1.177 76 F CB 1.240 40.267 39.000 0.046 0.000 1.110 76 F HN 0.064 nan 8.300 nan 0.000 0.522 77 V N 4.772 124.920 119.914 0.391 0.000 2.472 77 V HA 0.134 4.254 4.120 -0.000 0.000 0.290 77 V C 0.689 176.901 176.094 0.196 0.000 1.037 77 V CA -0.703 61.762 62.300 0.275 0.000 0.908 77 V CB 1.447 33.436 31.823 0.276 0.000 0.985 77 V HN 0.681 nan 8.190 nan 0.000 0.454 78 E N 1.881 122.162 120.200 0.135 0.000 2.028 78 E HA -0.071 4.279 4.350 -0.000 0.000 0.191 78 E C 0.530 177.171 176.600 0.068 0.000 0.988 78 E CA 0.903 57.348 56.400 0.075 0.000 0.799 78 E CB -0.000 29.731 29.700 0.052 0.000 0.755 78 E HN 0.653 nan 8.360 nan 0.000 0.447 79 Q N 1.070 120.915 119.800 0.075 0.000 2.261 79 Q HA 0.132 4.472 4.340 -0.000 0.000 0.252 79 Q C 0.921 176.967 176.000 0.076 0.000 0.915 79 Q CA -0.025 55.815 55.803 0.062 0.000 0.915 79 Q CB 1.820 30.589 28.738 0.051 0.000 1.204 79 Q HN 0.261 nan 8.270 nan 0.000 0.421 80 Q N 2.115 121.954 119.800 0.065 0.000 2.187 80 Q HA -0.136 4.204 4.340 -0.000 0.000 0.199 80 Q C 0.308 176.342 176.000 0.057 0.000 0.957 80 Q CA 1.120 56.963 55.803 0.067 0.000 0.857 80 Q CB 0.530 29.302 28.738 0.056 0.000 0.929 80 Q HN 0.578 nan 8.270 nan 0.000 0.453 81 D N 0.592 121.023 120.400 0.050 0.000 2.194 81 D HA -0.113 4.527 4.640 -0.000 0.000 0.204 81 D C 1.209 177.553 176.300 0.074 0.000 0.964 81 D CA 0.806 54.837 54.000 0.052 0.000 0.846 81 D CB 0.024 40.845 40.800 0.036 0.000 0.962 81 D HN 0.286 nan 8.370 nan 0.000 0.490 82 D N 0.797 121.238 120.400 0.068 0.000 2.084 82 D HA -0.134 4.506 4.640 -0.000 0.000 0.194 82 D C 2.122 178.470 176.300 0.080 0.000 0.990 82 D CA 0.366 54.416 54.000 0.084 0.000 0.826 82 D CB -0.409 40.434 40.800 0.071 0.000 0.971 82 D HN 0.115 nan 8.370 nan 0.000 0.453 83 L N 0.775 122.034 121.223 0.059 0.000 2.131 83 L HA 0.011 4.351 4.340 -0.000 0.000 0.210 83 L C 2.072 178.932 176.870 -0.018 0.000 1.092 83 L CA 1.850 56.697 54.840 0.012 0.000 0.759 83 L CB -0.875 41.219 42.059 0.059 0.000 0.903 83 L HN 0.066 nan 8.230 nan 0.000 0.435 84 G N -1.975 106.839 108.800 0.024 0.000 2.414 84 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.215 84 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.215 84 G C 1.541 176.448 174.900 0.011 0.000 1.188 84 G CA 0.878 45.987 45.100 0.015 0.000 0.783 84 G HN 0.577 nan 8.290 nan 0.000 0.537 85 H N 1.222 120.277 119.070 -0.025 0.000 2.290 85 H HA 0.047 4.603 4.556 0.000 0.000 0.298 85 H C 2.691 177.994 175.328 -0.042 0.000 1.087 85 H CA 2.169 58.202 56.048 -0.026 0.000 1.291 85 H CB -0.359 29.394 29.762 -0.015 0.000 1.369 85 H HN 0.282 nan 8.280 nan 0.000 0.492 86 A N 0.546 123.320 122.820 -0.077 0.000 1.978 86 A HA -0.078 4.242 4.320 -0.000 0.000 0.220 86 A C 2.429 179.887 177.584 -0.210 0.000 1.170 86 A CA 1.628 53.578 52.037 -0.144 0.000 0.636 86 A CB -1.144 17.803 19.000 -0.088 0.000 0.810 86 A HN 0.621 nan 8.150 nan 0.000 0.448 87 A N -1.958 120.747 122.820 -0.191 0.000 2.238 87 A HA 0.407 4.727 4.320 -0.000 0.000 0.208 87 A C 1.745 179.237 177.584 -0.152 0.000 1.177 87 A CA 1.200 53.130 52.037 -0.177 0.000 0.804 87 A CB -0.880 18.034 19.000 -0.145 0.000 0.823 87 A HN 1.908 nan 8.150 nan 0.000 0.482 88 G N -1.519 107.161 108.800 -0.199 0.000 2.132 88 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.234 88 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.234 88 G C -0.025 174.803 174.900 -0.120 0.000 0.989 88 G CA 0.239 45.230 45.100 -0.183 0.000 0.676 88 G HN 0.404 nan 8.290 nan 0.000 0.522 89 L N -0.336 120.831 121.223 -0.093 0.000 2.344 89 L HA 0.518 4.858 4.340 -0.000 0.000 0.272 89 L C 1.551 178.423 176.870 0.003 0.000 1.035 89 L CA -0.537 54.281 54.840 -0.037 0.000 0.807 89 L CB 1.525 43.572 42.059 -0.021 0.000 1.237 89 L HN 0.253 nan 8.230 nan 0.000 0.442 90 E N 0.779 120.990 120.200 0.018 0.000 2.216 90 E HA -0.020 4.330 4.350 -0.000 0.000 0.192 90 E C 0.337 176.965 176.600 0.047 0.000 0.988 90 E CA 0.369 56.797 56.400 0.046 0.000 0.834 90 E CB 0.550 30.267 29.700 0.029 0.000 0.772 90 E HN 0.429 nan 8.360 nan 0.000 0.479 91 V N -0.381 119.552 119.914 0.031 0.000 3.503 91 V HA 0.440 4.560 4.120 -0.000 0.000 0.294 91 V C 0.999 177.112 176.094 0.032 0.000 1.102 91 V CA -0.337 61.979 62.300 0.027 0.000 0.979 91 V CB 1.232 33.066 31.823 0.018 0.000 1.240 91 V HN 0.272 nan 8.190 nan 0.000 0.444 92 G N -0.342 108.475 108.800 0.028 0.000 2.537 92 G HA2 0.553 4.513 3.960 -0.000 0.000 0.297 92 G HA3 0.553 4.513 3.960 -0.000 0.000 0.297 92 G C -0.647 174.268 174.900 0.026 0.000 1.310 92 G CA -0.088 45.031 45.100 0.032 0.000 1.027 92 G HN 0.812 nan 8.290 nan 0.000 0.505 93 S N -2.313 113.405 115.700 0.030 0.000 2.543 93 S HA 0.519 4.989 4.470 -0.000 0.000 0.273 93 S C 0.726 175.351 174.600 0.041 0.000 1.152 93 S CA 0.418 58.634 58.200 0.027 0.000 0.910 93 S CB 1.353 64.561 63.200 0.013 0.000 1.105 93 S HN 1.299 nan 8.310 nan 0.000 0.465 94 A N 3.217 126.060 122.820 0.037 0.000 1.897 94 A HA 0.699 5.019 4.320 -0.000 0.000 0.215 94 A C 1.032 178.645 177.584 0.049 0.000 1.181 94 A CA 1.214 53.276 52.037 0.041 0.000 0.620 94 A CB -0.495 18.517 19.000 0.019 0.000 0.821 94 A HN 1.645 nan 8.150 nan 0.000 0.443 95 A N -2.353 120.491 122.820 0.041 0.000 2.587 95 A HA 0.778 5.098 4.320 -0.000 0.000 0.293 95 A C -0.616 177.006 177.584 0.065 0.000 1.087 95 A CA 0.024 52.097 52.037 0.060 0.000 0.692 95 A CB 0.848 19.853 19.000 0.008 0.000 1.291 95 A HN 1.669 nan 8.150 nan 0.000 0.407 96 A N -0.412 122.480 122.820 0.120 0.000 2.587 96 A HA 0.976 5.296 4.320 -0.000 0.000 0.293 96 A C -0.590 177.114 177.584 0.200 0.000 1.087 96 A CA -0.019 52.077 52.037 0.097 0.000 0.692 96 A CB 1.460 20.447 19.000 -0.021 0.000 1.291 96 A HN 2.570 nan 8.150 nan 0.000 0.407 97 A N 0.603 123.507 122.820 0.141 0.000 2.381 97 A HA 0.621 4.941 4.320 -0.000 0.000 0.299 97 A C -0.978 176.691 177.584 0.141 0.000 1.049 97 A CA -0.398 51.739 52.037 0.166 0.000 0.715 97 A CB 1.210 20.266 19.000 0.093 0.000 1.222 97 A HN 1.343 nan 8.150 nan 0.000 0.428 98 V N 2.819 122.857 119.914 0.207 0.000 2.370 98 V HA 0.218 4.338 4.120 -0.000 0.000 0.257 98 V C 0.974 177.124 176.094 0.093 0.000 1.064 98 V CA 0.322 62.713 62.300 0.151 0.000 0.975 98 V CB 0.757 32.715 31.823 0.225 0.000 1.067 98 V HN 0.879 nan 8.190 nan 0.000 0.485 99 T N 4.402 118.992 114.554 0.059 0.000 3.162 99 T HA 0.287 4.637 4.350 -0.000 0.000 0.316 99 T C -0.422 174.298 174.700 0.032 0.000 1.182 99 T CA -0.187 61.938 62.100 0.041 0.000 1.015 99 T CB -1.099 67.787 68.868 0.030 0.000 1.089 99 T HN 0.909 nan 8.240 nan 0.000 0.646 100 D N 2.241 122.662 120.400 0.034 0.000 4.288 100 D HA -0.058 4.582 4.640 -0.000 0.000 0.248 100 D C 0.519 176.835 176.300 0.028 0.000 1.054 100 D CA 0.742 54.758 54.000 0.026 0.000 1.179 100 D CB -1.083 39.728 40.800 0.018 0.000 0.859 100 D HN 0.843 nan 8.370 nan 0.000 0.402 101 A N 1.500 124.341 122.820 0.034 0.000 2.411 101 A HA 0.523 4.843 4.320 -0.000 0.000 0.310 101 A C 1.191 178.788 177.584 0.022 0.000 1.226 101 A CA 0.757 52.815 52.037 0.035 0.000 0.982 101 A CB 0.207 19.230 19.000 0.038 0.000 1.131 101 A HN 1.266 nan 8.150 nan 0.000 0.534 102 G N -3.815 104.997 108.800 0.019 0.000 2.505 102 G HA2 0.630 4.590 3.960 -0.000 0.000 0.292 102 G HA3 0.630 4.590 3.960 -0.000 0.000 0.292 102 G C 0.187 175.094 174.900 0.011 0.000 1.332 102 G CA 0.739 45.846 45.100 0.012 0.000 1.286 102 G HN 2.382 nan 8.290 nan 0.000 0.606 103 A N 0.059 122.885 122.820 0.010 0.000 2.798 103 A HA 0.150 4.470 4.320 -0.000 0.000 0.282 103 A C 1.519 179.111 177.584 0.013 0.000 1.464 103 A CA 2.564 54.607 52.037 0.009 0.000 0.844 103 A CB -1.267 17.737 19.000 0.007 0.000 1.006 103 A HN 2.661 nan 8.150 nan 0.000 0.577 104 A N -2.714 120.117 122.820 0.017 0.000 2.736 104 A HA 0.705 5.025 4.320 -0.000 0.000 0.222 104 A C 1.669 179.267 177.584 0.024 0.000 1.267 104 A CA 1.222 53.273 52.037 0.024 0.000 1.026 104 A CB -0.801 18.219 19.000 0.034 0.000 1.281 104 A HN 2.058 nan 8.150 nan 0.000 0.577 105 A N 0.090 122.921 122.820 0.019 0.000 2.186 105 A HA 0.001 4.321 4.320 -0.000 0.000 0.219 105 A C 1.922 179.511 177.584 0.008 0.000 1.159 105 A CA 2.484 54.530 52.037 0.015 0.000 0.680 105 A CB -0.667 18.340 19.000 0.011 0.000 0.787 105 A HN 0.399 nan 8.150 nan 0.000 0.467 106 T N -1.041 113.517 114.554 0.008 0.000 2.914 106 T HA -0.015 4.335 4.350 -0.000 0.000 0.240 106 T C 1.911 176.613 174.700 0.003 0.000 1.025 106 T CA 1.101 63.203 62.100 0.002 0.000 1.198 106 T CB -0.570 68.299 68.868 0.002 0.000 0.892 106 T HN 0.119 nan 8.240 nan 0.000 0.417 107 V N 2.808 122.728 119.914 0.009 0.000 2.317 107 V HA -0.196 3.924 4.120 -0.000 0.000 0.251 107 V C 2.480 178.581 176.094 0.010 0.000 1.065 107 V CA 1.839 64.146 62.300 0.012 0.000 1.049 107 V CB -1.028 30.809 31.823 0.022 0.000 0.651 107 V HN 0.336 nan 8.190 nan 0.000 0.450 108 L N 0.758 121.993 121.223 0.018 0.000 1.955 108 L HA -0.210 4.130 4.340 -0.000 0.000 0.213 108 L C 2.514 179.376 176.870 -0.014 0.000 1.072 108 L CA 2.691 57.542 54.840 0.017 0.000 0.755 108 L CB -1.159 40.921 42.059 0.035 0.000 0.888 108 L HN 0.488 nan 8.230 nan 0.000 0.432 109 E N -0.491 119.701 120.200 -0.013 0.000 2.169 109 E HA -0.323 4.027 4.350 -0.000 0.000 0.202 109 E C 1.945 178.521 176.600 -0.040 0.000 1.016 109 E CA 2.080 58.464 56.400 -0.027 0.000 0.817 109 E CB -0.224 29.464 29.700 -0.019 0.000 0.736 109 E HN 0.769 nan 8.360 nan 0.000 0.462 110 E N 0.008 120.189 120.200 -0.032 0.000 2.150 110 E HA -0.132 4.218 4.350 -0.000 0.000 0.193 110 E C 2.220 178.789 176.600 -0.051 0.000 0.985 110 E CA 0.948 57.326 56.400 -0.037 0.000 0.814 110 E CB -0.028 29.658 29.700 -0.023 0.000 0.752 110 E HN 0.433 nan 8.360 nan 0.000 0.466 111 I N 1.115 121.656 120.570 -0.050 0.000 2.252 111 I HA -0.214 3.956 4.170 -0.000 0.000 0.245 111 I C 2.537 178.585 176.117 -0.115 0.000 1.102 111 I CA 0.765 62.024 61.300 -0.068 0.000 1.385 111 I CB -0.297 37.671 38.000 -0.052 0.000 1.064 111 I HN 0.065 nan 8.210 nan 0.000 0.414 112 A N 0.489 123.239 122.820 -0.117 0.000 2.024 112 A HA -0.227 4.093 4.320 -0.000 0.000 0.220 112 A C 1.891 179.383 177.584 -0.154 0.000 1.164 112 A CA 1.945 53.892 52.037 -0.151 0.000 0.643 112 A CB -0.477 18.453 19.000 -0.117 0.000 0.806 112 A HN 0.377 nan 8.150 nan 0.000 0.451 113 D N -0.226 120.104 120.400 -0.116 0.000 2.120 113 D HA -0.067 4.573 4.640 -0.000 0.000 0.202 113 D C 1.884 178.110 176.300 -0.124 0.000 0.972 113 D CA 1.202 55.138 54.000 -0.108 0.000 0.837 113 D CB -0.328 40.426 40.800 -0.076 0.000 0.989 113 D HN 0.458 nan 8.370 nan 0.000 0.469 114 K N 0.686 121.019 120.400 -0.112 0.000 2.113 114 K HA -0.095 4.225 4.320 -0.000 0.000 0.208 114 K C 2.188 178.689 176.600 -0.165 0.000 1.047 114 K CA 0.779 57.000 56.287 -0.111 0.000 0.928 114 K CB -0.074 32.377 32.500 -0.081 0.000 0.716 114 K HN 0.006 nan 8.250 nan 0.000 0.446 115 V N 1.647 121.429 119.914 -0.220 0.000 2.379 115 V HA -0.164 3.956 4.120 -0.000 0.000 0.245 115 V C 2.165 178.003 176.094 -0.427 0.000 1.044 115 V CA 1.506 63.590 62.300 -0.360 0.000 1.036 115 V CB -0.338 31.238 31.823 -0.412 0.000 0.664 115 V HN 0.271 nan 8.190 nan 0.000 0.453 116 E N 0.261 120.267 120.200 -0.323 0.000 2.160 116 E HA -0.235 4.115 4.350 -0.000 0.000 0.195 116 E C 2.150 178.613 176.600 -0.228 0.000 0.991 116 E CA 1.296 57.529 56.400 -0.280 0.000 0.810 116 E CB -0.041 29.542 29.700 -0.196 0.000 0.742 116 E HN 0.714 nan 8.360 nan 0.000 0.466 117 E N 0.035 120.118 120.200 -0.196 0.000 2.230 117 E HA -0.079 4.271 4.350 -0.000 0.000 0.192 117 E C 1.626 178.132 176.600 -0.157 0.000 0.987 117 E CA 0.001 56.314 56.400 -0.144 0.000 0.841 117 E CB 0.085 29.720 29.700 -0.108 0.000 0.783 117 E HN 0.013 nan 8.360 nan 0.000 0.481 118 L N 1.060 122.150 121.223 -0.222 0.000 2.650 118 L HA 0.036 4.376 4.340 -0.000 0.000 0.235 118 L C 0.686 177.395 176.870 -0.269 0.000 1.149 118 L CA 0.533 55.240 54.840 -0.221 0.000 0.887 118 L CB -0.639 41.261 42.059 -0.266 0.000 1.021 118 L HN 0.044 nan 8.230 nan 0.000 0.441 119 R N 0.000 120.340 120.500 -0.266 0.000 2.786 119 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 119 R CA 0.000 55.976 56.100 -0.207 0.000 0.921 119 R CB 0.000 30.250 30.300 -0.083 0.000 0.687 119 R HN 0.000 nan 8.270 nan 0.000 0.535