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 2dbb_1_A DATA FIRST_RESID 6 DATA SEQUENCE KLDRVDMQLV KILSENSRLT YRELADILNT TRQRIARRID KLKKLGIIRK DATA SEQUENCE FTIIPDIDKL GYMYAIVLIK SKVPSDADKV ISEISDIEYV KSVEKGVGRY DATA SEQUENCE NIIVRLLLPK DIKDAENLIS EFLQRIKNAE NVEVILISEV RKFEII 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.596 176.600 -0.007 0.000 0.988 6 K CA 0.000 56.283 56.287 -0.007 0.000 0.838 6 K CB 0.000 32.496 32.500 -0.007 0.000 1.064 7 L N 3.421 124.639 121.223 -0.008 0.000 2.439 7 L HA 0.175 4.515 4.340 -0.000 0.000 0.269 7 L C 0.428 177.295 176.870 -0.007 0.000 1.179 7 L CA 0.305 55.141 54.840 -0.007 0.000 0.828 7 L CB 0.375 42.429 42.059 -0.008 0.000 1.106 7 L HN 0.716 nan 8.230 nan 0.000 0.467 8 D N 0.639 121.036 120.400 -0.006 0.000 2.398 8 D HA 0.142 4.782 4.640 -0.000 0.000 0.247 8 D C 1.209 177.506 176.300 -0.005 0.000 1.227 8 D CA -0.515 53.481 54.000 -0.006 0.000 0.980 8 D CB 0.453 41.250 40.800 -0.006 0.000 1.106 8 D HN 0.460 nan 8.370 nan 0.000 0.493 9 R N -0.033 120.465 120.500 -0.004 0.000 2.113 9 R HA -0.207 4.133 4.340 -0.000 0.000 0.244 9 R C 1.584 177.883 176.300 -0.002 0.000 1.142 9 R CA 2.012 58.110 56.100 -0.003 0.000 0.953 9 R CB -0.617 29.681 30.300 -0.003 0.000 0.860 9 R HN 0.456 nan 8.270 nan 0.000 0.438 10 V N 1.335 121.246 119.914 -0.003 0.000 2.323 10 V HA -0.196 3.924 4.120 -0.000 0.000 0.244 10 V C 1.876 177.969 176.094 -0.002 0.000 1.041 10 V CA 2.026 64.325 62.300 -0.003 0.000 1.025 10 V CB -0.514 31.305 31.823 -0.007 0.000 0.656 10 V HN 0.389 nan 8.190 nan 0.000 0.451 11 D N -0.399 119.999 120.400 -0.003 0.000 2.123 11 D HA -0.209 4.431 4.640 -0.000 0.000 0.196 11 D C 2.065 178.366 176.300 0.001 0.000 0.992 11 D CA 1.462 55.461 54.000 -0.002 0.000 0.833 11 D CB -0.148 40.650 40.800 -0.004 0.000 0.954 11 D HN 0.278 nan 8.370 nan 0.000 0.455 12 M N 0.671 120.270 119.600 -0.001 0.000 2.086 12 M HA -0.158 4.322 4.480 -0.000 0.000 0.261 12 M C 2.056 178.358 176.300 0.003 0.000 1.067 12 M CA 1.464 56.763 55.300 -0.002 0.000 1.116 12 M CB -0.368 32.230 32.600 -0.003 0.000 1.348 12 M HN -0.075 nan 8.290 nan 0.000 0.407 13 Q N -0.858 118.945 119.800 0.005 0.000 2.230 13 Q HA -0.158 4.182 4.340 -0.000 0.000 0.202 13 Q C 1.887 177.897 176.000 0.017 0.000 0.963 13 Q CA 1.051 56.860 55.803 0.009 0.000 0.866 13 Q CB -0.127 28.616 28.738 0.008 0.000 0.931 13 Q HN 0.459 nan 8.270 nan 0.000 0.452 14 L N -0.211 121.022 121.223 0.018 0.000 2.027 14 L HA -0.123 4.216 4.340 -0.000 0.000 0.206 14 L C 2.070 178.964 176.870 0.040 0.000 1.074 14 L CA 1.419 56.278 54.840 0.031 0.000 0.745 14 L CB -0.625 41.449 42.059 0.026 0.000 0.898 14 L HN 0.046 nan 8.230 nan 0.000 0.433 15 V N 0.165 120.094 119.914 0.024 0.000 2.332 15 V HA -0.295 3.825 4.120 -0.000 0.000 0.248 15 V C 2.740 178.846 176.094 0.019 0.000 1.055 15 V CA 1.831 64.141 62.300 0.016 0.000 1.038 15 V CB -0.873 30.948 31.823 -0.004 0.000 0.651 15 V HN 0.425 nan 8.190 nan 0.000 0.450 16 K N -0.036 120.374 120.400 0.016 0.000 2.009 16 K HA -0.103 4.217 4.320 -0.000 0.000 0.210 16 K C 2.067 178.684 176.600 0.029 0.000 1.049 16 K CA 1.694 57.991 56.287 0.016 0.000 0.929 16 K CB -0.619 31.888 32.500 0.012 0.000 0.714 16 K HN 0.429 nan 8.250 nan 0.000 0.440 17 I N 1.211 121.803 120.570 0.037 0.000 2.163 17 I HA -0.288 3.882 4.170 -0.000 0.000 0.243 17 I C 2.366 178.522 176.117 0.066 0.000 1.085 17 I CA 1.185 62.514 61.300 0.047 0.000 1.347 17 I CB -0.346 37.684 38.000 0.050 0.000 1.044 17 I HN 0.047 nan 8.210 nan 0.000 0.408 18 L N -0.147 121.127 121.223 0.086 0.000 2.191 18 L HA -0.163 4.176 4.340 -0.000 0.000 0.212 18 L C 2.543 179.472 176.870 0.098 0.000 1.103 18 L CA 0.890 55.806 54.840 0.127 0.000 0.769 18 L CB -0.461 41.708 42.059 0.183 0.000 0.908 18 L HN 0.178 nan 8.230 nan 0.000 0.438 19 S N -0.612 115.123 115.700 0.058 0.000 2.428 19 S HA -0.163 4.307 4.470 -0.000 0.000 0.230 19 S C 1.830 176.459 174.600 0.048 0.000 1.014 19 S CA 1.144 59.368 58.200 0.040 0.000 0.957 19 S CB 0.005 63.215 63.200 0.016 0.000 0.784 19 S HN 0.392 nan 8.310 nan 0.000 0.499 20 E N 1.849 122.079 120.200 0.050 0.000 2.140 20 E HA 0.066 4.416 4.350 -0.000 0.000 0.191 20 E C 0.324 176.957 176.600 0.056 0.000 0.973 20 E CA 0.632 57.059 56.400 0.047 0.000 0.829 20 E CB 0.201 29.924 29.700 0.038 0.000 0.781 20 E HN 0.262 nan 8.360 nan 0.000 0.466 21 N N -0.399 118.340 118.700 0.066 0.000 2.664 21 N HA 0.028 4.767 4.740 -0.000 0.000 0.268 21 N C -0.495 175.071 175.510 0.093 0.000 1.222 21 N CA 0.458 53.549 53.050 0.068 0.000 0.805 21 N CB 0.977 39.494 38.487 0.051 0.000 1.399 21 N HN 0.034 nan 8.380 nan 0.000 0.547 22 S N 2.183 117.957 115.700 0.123 0.000 2.561 22 S HA 0.078 4.548 4.470 -0.000 0.000 0.225 22 S C 1.079 175.735 174.600 0.092 0.000 0.977 22 S CA 0.364 58.681 58.200 0.194 0.000 0.926 22 S CB 0.021 63.417 63.200 0.325 0.000 0.769 22 S HN 0.510 nan 8.310 nan 0.000 0.533 23 R N 0.386 120.911 120.500 0.041 0.000 2.388 23 R HA 0.386 4.726 4.340 -0.000 0.000 0.247 23 R C -0.320 175.964 176.300 -0.027 0.000 0.931 23 R CA -0.232 55.855 56.100 -0.021 0.000 1.082 23 R CB -0.037 30.254 30.300 -0.015 0.000 1.135 23 R HN 0.408 nan 8.270 nan 0.000 0.525 24 L N 2.135 123.364 121.223 0.010 0.000 2.453 24 L HA 0.018 4.358 4.340 -0.000 0.000 0.272 24 L C 1.021 177.891 176.870 -0.001 0.000 1.182 24 L CA 0.144 54.995 54.840 0.019 0.000 0.858 24 L CB 0.700 42.792 42.059 0.055 0.000 1.120 24 L HN 0.194 nan 8.230 nan 0.000 0.474 25 T N -0.565 113.982 114.554 -0.012 0.000 2.898 25 T HA 0.043 4.393 4.350 -0.000 0.000 0.301 25 T C 1.156 175.910 174.700 0.090 0.000 1.049 25 T CA -0.412 61.663 62.100 -0.043 0.000 1.095 25 T CB 0.582 69.428 68.868 -0.037 0.000 0.976 25 T HN 0.308 nan 8.240 nan 0.000 0.539 26 Y N 0.996 121.283 120.300 -0.022 0.000 2.256 26 Y HA -0.100 4.451 4.550 0.000 0.000 0.288 26 Y C 2.777 178.674 175.900 -0.005 0.000 1.155 26 Y CA 1.156 59.249 58.100 -0.012 0.000 1.203 26 Y CB -0.841 37.611 38.460 -0.014 0.000 0.980 26 Y HN 0.767 nan 8.280 nan 0.000 0.530 27 R N 0.940 121.531 120.500 0.152 0.000 2.070 27 R HA -0.178 4.162 4.340 -0.000 0.000 0.233 27 R C 1.825 178.163 176.300 0.064 0.000 1.137 27 R CA 2.019 58.169 56.100 0.083 0.000 0.945 27 R CB -0.383 29.947 30.300 0.048 0.000 0.845 27 R HN 0.350 nan 8.270 nan 0.000 0.430 28 E N 0.640 120.875 120.200 0.059 0.000 2.110 28 E HA -0.165 4.185 4.350 -0.000 0.000 0.193 28 E C 2.161 178.794 176.600 0.054 0.000 0.988 28 E CA 1.399 57.826 56.400 0.046 0.000 0.804 28 E CB -0.072 29.650 29.700 0.037 0.000 0.745 28 E HN 0.406 nan 8.360 nan 0.000 0.458 29 L N 0.422 121.692 121.223 0.079 0.000 2.056 29 L HA -0.130 4.209 4.340 -0.000 0.000 0.207 29 L C 2.615 179.511 176.870 0.042 0.000 1.078 29 L CA 0.898 55.780 54.840 0.070 0.000 0.749 29 L CB -0.474 41.646 42.059 0.103 0.000 0.901 29 L HN 0.134 nan 8.230 nan 0.000 0.433 30 A N 0.070 122.915 122.820 0.041 0.000 1.902 30 A HA -0.239 4.081 4.320 -0.000 0.000 0.217 30 A C 1.881 179.477 177.584 0.018 0.000 1.181 30 A CA 2.058 54.106 52.037 0.019 0.000 0.623 30 A CB -0.544 18.468 19.000 0.021 0.000 0.818 30 A HN 0.348 nan 8.150 nan 0.000 0.443 31 D N 0.151 120.566 120.400 0.025 0.000 2.092 31 D HA -0.141 4.499 4.640 -0.000 0.000 0.193 31 D C 1.848 178.159 176.300 0.017 0.000 0.994 31 D CA 1.388 55.399 54.000 0.020 0.000 0.828 31 D CB -0.412 40.400 40.800 0.021 0.000 0.963 31 D HN 0.531 nan 8.370 nan 0.000 0.450 32 I N 0.317 120.900 120.570 0.021 0.000 2.127 32 I HA -0.228 3.942 4.170 -0.000 0.000 0.241 32 I C 1.988 178.114 176.117 0.015 0.000 1.075 32 I CA 0.915 62.226 61.300 0.019 0.000 1.334 32 I CB -0.207 37.808 38.000 0.025 0.000 1.040 32 I HN -0.038 nan 8.210 nan 0.000 0.405 33 L N 1.065 122.297 121.223 0.014 0.000 2.627 33 L HA 0.061 4.401 4.340 -0.000 0.000 0.233 33 L C -0.006 176.866 176.870 0.004 0.000 1.144 33 L CA 0.020 54.864 54.840 0.008 0.000 0.892 33 L CB -0.729 41.333 42.059 0.005 0.000 1.039 33 L HN 0.371 nan 8.230 nan 0.000 0.442 34 N N 1.013 119.716 118.700 0.006 0.000 2.667 34 N HA -0.187 4.553 4.740 -0.000 0.000 0.263 34 N C 0.106 175.616 175.510 0.000 0.000 1.038 34 N CA 1.284 54.337 53.050 0.004 0.000 0.749 34 N CB -1.075 37.414 38.487 0.003 0.000 0.892 34 N HN 0.439 nan 8.380 nan 0.000 0.546 35 T N -1.904 112.649 114.554 -0.001 0.000 2.612 35 T HA 0.577 4.926 4.350 -0.000 0.000 0.296 35 T C -0.773 173.923 174.700 -0.006 0.000 1.148 35 T CA 0.226 62.322 62.100 -0.007 0.000 1.077 35 T CB 1.288 70.147 68.868 -0.015 0.000 1.591 35 T HN 0.289 nan 8.240 nan 0.000 0.479 36 T N -0.104 114.442 114.554 -0.013 0.000 2.895 36 T HA 0.510 4.859 4.350 -0.000 0.000 0.283 36 T C 1.132 175.819 174.700 -0.022 0.000 1.014 36 T CA -0.762 61.332 62.100 -0.010 0.000 1.037 36 T CB 1.381 70.243 68.868 -0.010 0.000 1.006 36 T HN 0.615 nan 8.240 nan 0.000 0.468 37 R N 0.396 120.895 120.500 -0.001 0.000 2.127 37 R HA -0.164 4.176 4.340 -0.000 0.000 0.238 37 R C 2.497 178.764 176.300 -0.055 0.000 1.134 37 R CA 1.717 57.819 56.100 0.004 0.000 0.975 37 R CB -0.258 30.090 30.300 0.080 0.000 0.865 37 R HN 0.828 nan 8.270 nan 0.000 0.447 38 Q N 0.903 120.684 119.800 -0.031 0.000 2.124 38 Q HA -0.171 4.168 4.340 -0.000 0.000 0.202 38 Q C 1.882 177.833 176.000 -0.080 0.000 0.977 38 Q CA 1.424 57.202 55.803 -0.041 0.000 0.850 38 Q CB 0.121 28.849 28.738 -0.017 0.000 0.901 38 Q HN 0.313 nan 8.270 nan 0.000 0.429 39 R N -0.150 120.305 120.500 -0.075 0.000 2.090 39 R HA -0.047 4.293 4.340 -0.000 0.000 0.228 39 R C 2.334 178.556 176.300 -0.129 0.000 1.110 39 R CA 0.921 56.974 56.100 -0.079 0.000 0.973 39 R CB -0.065 30.204 30.300 -0.052 0.000 0.869 39 R HN 0.313 nan 8.270 nan 0.000 0.440 40 I N 0.955 121.415 120.570 -0.183 0.000 2.179 40 I HA -0.211 3.959 4.170 -0.000 0.000 0.242 40 I C 2.538 178.361 176.117 -0.490 0.000 1.088 40 I CA 1.376 62.506 61.300 -0.284 0.000 1.357 40 I CB -1.361 36.464 38.000 -0.293 0.000 1.051 40 I HN 0.136 nan 8.210 nan 0.000 0.409 41 A N 0.889 123.320 122.820 -0.648 0.000 1.908 41 A HA -0.220 4.100 4.320 -0.000 0.000 0.218 41 A C 2.370 179.809 177.584 -0.242 0.000 1.181 41 A CA 1.448 53.107 52.037 -0.631 0.000 0.627 41 A CB -0.435 18.393 19.000 -0.285 0.000 0.818 41 A HN 0.271 nan 8.150 nan 0.000 0.445 42 R N -0.458 119.947 120.500 -0.158 0.000 2.075 42 R HA -0.021 4.319 4.340 -0.000 0.000 0.232 42 R C 2.281 178.544 176.300 -0.063 0.000 1.126 42 R CA 1.417 57.471 56.100 -0.077 0.000 0.963 42 R CB -0.681 29.586 30.300 -0.056 0.000 0.858 42 R HN 0.597 nan 8.270 nan 0.000 0.435 43 R N 0.310 120.761 120.500 -0.082 0.000 2.070 43 R HA 0.019 4.359 4.340 -0.000 0.000 0.233 43 R C 2.464 178.750 176.300 -0.024 0.000 1.137 43 R CA 1.270 57.341 56.100 -0.049 0.000 0.945 43 R CB -0.400 29.870 30.300 -0.051 0.000 0.845 43 R HN 0.164 nan 8.270 nan 0.000 0.430 44 I N 0.742 121.289 120.570 -0.038 0.000 2.264 44 I HA -0.281 3.889 4.170 -0.000 0.000 0.248 44 I C 2.014 178.178 176.117 0.078 0.000 1.111 44 I CA 1.439 62.770 61.300 0.051 0.000 1.382 44 I CB -0.374 37.681 38.000 0.093 0.000 1.060 44 I HN 0.203 nan 8.210 nan 0.000 0.418 45 D N 1.082 121.505 120.400 0.039 0.000 2.117 45 D HA -0.246 4.393 4.640 -0.000 0.000 0.197 45 D C 2.216 178.540 176.300 0.040 0.000 0.987 45 D CA 1.392 55.425 54.000 0.054 0.000 0.829 45 D CB 0.018 40.837 40.800 0.031 0.000 0.961 45 D HN 0.136 nan 8.370 nan 0.000 0.460 46 K N -0.110 120.301 120.400 0.019 0.000 2.025 46 K HA -0.087 4.233 4.320 -0.000 0.000 0.207 46 K C 2.288 178.897 176.600 0.015 0.000 1.049 46 K CA 0.778 57.073 56.287 0.012 0.000 0.933 46 K CB -0.175 32.326 32.500 0.001 0.000 0.714 46 K HN 0.208 nan 8.250 nan 0.000 0.438 47 L N 1.034 122.268 121.223 0.019 0.000 2.042 47 L HA -0.218 4.122 4.340 -0.000 0.000 0.210 47 L C 2.473 179.348 176.870 0.010 0.000 1.076 47 L CA 1.536 56.383 54.840 0.012 0.000 0.749 47 L CB -0.366 41.704 42.059 0.017 0.000 0.893 47 L HN 0.190 nan 8.230 nan 0.000 0.432 48 K N 0.128 120.550 120.400 0.038 0.000 2.062 48 K HA -0.138 4.181 4.320 -0.000 0.000 0.205 48 K C 2.159 178.775 176.600 0.026 0.000 1.051 48 K CA 1.111 57.422 56.287 0.039 0.000 0.941 48 K CB -0.060 32.506 32.500 0.110 0.000 0.719 48 K HN 0.257 nan 8.250 nan 0.000 0.440 49 K N 0.954 121.372 120.400 0.030 0.000 2.057 49 K HA -0.047 4.273 4.320 -0.000 0.000 0.206 49 K C 2.006 178.612 176.600 0.010 0.000 1.050 49 K CA 0.963 57.262 56.287 0.021 0.000 0.935 49 K CB -0.067 32.446 32.500 0.021 0.000 0.715 49 K HN 0.079 nan 8.250 nan 0.000 0.439 50 L N -0.277 120.949 121.223 0.005 0.000 2.376 50 L HA -0.029 4.311 4.340 -0.000 0.000 0.219 50 L C 1.227 178.092 176.870 -0.007 0.000 1.133 50 L CA 0.776 55.615 54.840 -0.002 0.000 0.816 50 L CB -0.315 41.742 42.059 -0.004 0.000 0.933 50 L HN 0.533 nan 8.230 nan 0.000 0.449 51 G N -0.256 108.538 108.800 -0.010 0.000 2.141 51 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.242 51 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.242 51 G C 0.759 175.639 174.900 -0.033 0.000 0.982 51 G CA 0.333 45.421 45.100 -0.020 0.000 0.662 51 G HN 0.340 nan 8.290 nan 0.000 0.527 52 I N 0.004 120.555 120.570 -0.033 0.000 2.286 52 I HA 0.119 4.289 4.170 -0.000 0.000 0.245 52 I C 1.336 177.411 176.117 -0.069 0.000 1.104 52 I CA 1.124 62.400 61.300 -0.041 0.000 1.397 52 I CB -0.030 37.953 38.000 -0.029 0.000 1.072 52 I HN 0.186 nan 8.210 nan 0.000 0.417 53 I N 1.321 121.837 120.570 -0.091 0.000 2.328 53 I HA 0.188 4.358 4.170 -0.000 0.000 0.287 53 I C 0.984 176.996 176.117 -0.174 0.000 1.012 53 I CA -0.207 60.986 61.300 -0.179 0.000 1.195 53 I CB 1.299 39.143 38.000 -0.260 0.000 1.350 53 I HN 0.090 nan 8.210 nan 0.000 0.464 54 R N 4.090 124.495 120.500 -0.158 0.000 2.223 54 R HA 0.197 4.537 4.340 -0.000 0.000 0.198 54 R C 0.414 176.639 176.300 -0.125 0.000 0.984 54 R CA 0.371 56.407 56.100 -0.108 0.000 1.018 54 R CB 0.445 30.703 30.300 -0.070 0.000 0.945 54 R HN 0.479 nan 8.270 nan 0.000 0.479 55 K N 0.034 120.299 120.400 -0.225 0.000 2.598 55 K HA 0.202 4.522 4.320 -0.000 0.000 0.271 55 K C -1.856 174.555 176.600 -0.316 0.000 0.947 55 K CA -0.526 55.652 56.287 -0.182 0.000 0.854 55 K CB 1.249 33.717 32.500 -0.053 0.000 1.401 55 K HN -0.207 nan 8.250 nan 0.000 0.415 56 F N 2.025 121.992 119.950 0.029 0.000 2.361 56 F HA 0.374 4.901 4.527 -0.001 0.000 0.364 56 F C 0.792 176.611 175.800 0.030 0.000 1.120 56 F CA -0.045 57.973 58.000 0.030 0.000 1.102 56 F CB 1.893 40.910 39.000 0.028 0.000 1.183 56 F HN 0.466 nan 8.300 nan 0.000 0.476 57 T N 4.291 118.937 114.554 0.153 0.000 2.645 57 T HA 0.838 5.187 4.350 -0.000 0.000 0.273 57 T C -0.855 173.910 174.700 0.108 0.000 0.960 57 T CA -0.548 61.619 62.100 0.113 0.000 1.051 57 T CB 1.074 69.988 68.868 0.077 0.000 1.366 57 T HN 0.438 nan 8.240 nan 0.000 0.536 58 I N -1.030 119.594 120.570 0.091 0.000 3.074 58 I HA 0.649 4.819 4.170 -0.000 0.000 0.310 58 I C -1.443 174.729 176.117 0.092 0.000 1.153 58 I CA -1.353 59.998 61.300 0.085 0.000 0.993 58 I CB 2.116 40.156 38.000 0.066 0.000 1.237 58 I HN 0.342 nan 8.210 nan 0.000 0.443 59 I N 4.349 124.976 120.570 0.095 0.000 2.371 59 I HA 0.460 4.630 4.170 -0.000 0.000 0.282 59 I C -1.986 174.164 176.117 0.055 0.000 1.031 59 I CA -1.654 59.711 61.300 0.108 0.000 1.180 59 I CB 0.210 38.312 38.000 0.171 0.000 1.336 59 I HN 0.605 nan 8.210 nan 0.000 0.467 60 P HA 0.325 nan 4.420 nan 0.000 0.283 60 P C -0.743 176.532 177.300 -0.041 0.000 1.278 60 P CA -0.459 62.640 63.100 -0.003 0.000 0.834 60 P CB 1.785 33.487 31.700 0.003 0.000 1.150 61 D N 1.600 121.977 120.400 -0.038 0.000 2.422 61 D HA 0.058 4.697 4.640 -0.000 0.000 0.227 61 D C 1.502 177.748 176.300 -0.089 0.000 1.190 61 D CA -0.424 53.540 54.000 -0.059 0.000 0.905 61 D CB 0.387 41.164 40.800 -0.038 0.000 1.034 61 D HN 0.051 nan 8.370 nan 0.000 0.507 62 I N 3.085 123.562 120.570 -0.155 0.000 2.145 62 I HA -0.289 3.881 4.170 -0.000 0.000 0.244 62 I C 1.895 177.929 176.117 -0.138 0.000 1.075 62 I CA 1.327 62.511 61.300 -0.192 0.000 1.332 62 I CB -0.817 36.880 38.000 -0.505 0.000 1.033 62 I HN 0.474 nan 8.210 nan 0.000 0.410 63 D N 0.928 121.247 120.400 -0.135 0.000 2.123 63 D HA -0.206 4.434 4.640 -0.000 0.000 0.196 63 D C 2.094 178.330 176.300 -0.107 0.000 0.992 63 D CA 1.461 55.396 54.000 -0.107 0.000 0.833 63 D CB 0.039 40.792 40.800 -0.077 0.000 0.954 63 D HN 0.251 nan 8.370 nan 0.000 0.455 64 K N -0.509 119.836 120.400 -0.093 0.000 2.362 64 K HA 0.004 4.324 4.320 -0.000 0.000 0.200 64 K C 1.640 178.166 176.600 -0.123 0.000 1.046 64 K CA 0.437 56.671 56.287 -0.089 0.000 0.952 64 K CB 0.113 32.575 32.500 -0.062 0.000 0.753 64 K HN 0.313 nan 8.250 nan 0.000 0.466 65 L N -0.580 120.549 121.223 -0.157 0.000 2.592 65 L HA 0.134 4.473 4.340 -0.000 0.000 0.227 65 L C 0.978 177.553 176.870 -0.492 0.000 1.127 65 L CA 0.243 54.932 54.840 -0.251 0.000 0.884 65 L CB 0.216 42.181 42.059 -0.157 0.000 1.065 65 L HN 0.383 nan 8.230 nan 0.000 0.457 66 G N -0.940 107.635 108.800 -0.375 0.000 2.131 66 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.223 66 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.223 66 G C -0.268 174.398 174.900 -0.390 0.000 0.990 66 G CA -0.365 44.504 45.100 -0.385 0.000 0.671 66 G HN 0.202 nan 8.290 nan 0.000 0.521 67 Y N -0.408 119.808 120.300 -0.140 0.000 2.650 67 Y HA 0.854 5.404 4.550 -0.000 0.000 0.331 67 Y C 0.595 176.366 175.900 -0.215 0.000 1.082 67 Y CA -1.018 56.979 58.100 -0.172 0.000 1.171 67 Y CB 1.488 39.822 38.460 -0.210 0.000 1.326 67 Y HN 0.445 nan 8.280 nan 0.000 0.513 68 M N -0.183 119.405 119.600 -0.020 0.000 2.531 68 M HA 0.627 5.107 4.480 -0.000 0.000 0.286 68 M C -2.284 173.958 176.300 -0.096 0.000 1.232 68 M CA -0.829 54.409 55.300 -0.103 0.000 0.877 68 M CB 2.330 34.911 32.600 -0.031 0.000 1.726 68 M HN 0.439 nan 8.290 nan 0.000 0.463 69 Y N 0.989 121.274 120.300 -0.024 0.000 2.392 69 Y HA 0.856 5.406 4.550 -0.000 0.000 0.323 69 Y C 0.115 175.994 175.900 -0.036 0.000 1.291 69 Y CA -0.546 57.530 58.100 -0.040 0.000 1.345 69 Y CB 1.830 40.270 38.460 -0.034 0.000 1.320 69 Y HN 0.926 nan 8.280 nan 0.000 0.518 70 A N 2.099 125.010 122.820 0.152 0.000 2.488 70 A HA 0.702 5.022 4.320 -0.000 0.000 0.298 70 A C -1.782 175.790 177.584 -0.021 0.000 1.044 70 A CA -0.609 51.451 52.037 0.038 0.000 0.693 70 A CB 0.942 19.941 19.000 -0.002 0.000 1.272 70 A HN 0.486 nan 8.150 nan 0.000 0.402 71 I N 2.727 123.275 120.570 -0.038 0.000 2.378 71 I HA 0.429 4.598 4.170 -0.000 0.000 0.291 71 I C -0.457 175.613 176.117 -0.079 0.000 0.992 71 I CA -0.603 60.653 61.300 -0.073 0.000 1.154 71 I CB 1.388 39.347 38.000 -0.069 0.000 1.315 71 I HN 0.329 nan 8.210 nan 0.000 0.448 72 V N 7.231 127.094 119.914 -0.084 0.000 2.417 72 V HA 0.456 4.576 4.120 -0.000 0.000 0.291 72 V C 0.086 176.138 176.094 -0.071 0.000 1.024 72 V CA -0.651 61.625 62.300 -0.041 0.000 0.861 72 V CB 2.098 33.953 31.823 0.054 0.000 0.985 72 V HN 0.427 nan 8.190 nan 0.000 0.436 73 L N 6.244 127.371 121.223 -0.161 0.000 2.296 73 L HA 0.649 4.989 4.340 -0.000 0.000 0.286 73 L C -0.660 176.131 176.870 -0.131 0.000 1.023 73 L CA -0.274 54.368 54.840 -0.329 0.000 0.812 73 L CB 1.444 42.937 42.059 -0.944 0.000 1.223 73 L HN 0.470 nan 8.230 nan 0.000 0.421 74 I N 3.278 123.877 120.570 0.049 0.000 2.498 74 I HA 0.376 4.546 4.170 -0.000 0.000 0.290 74 I C -0.462 175.803 176.117 0.247 0.000 1.032 74 I CA -0.745 60.647 61.300 0.153 0.000 1.073 74 I CB 2.258 40.323 38.000 0.107 0.000 1.251 74 I HN 0.385 nan 8.210 nan 0.000 0.426 75 K N 4.520 125.059 120.400 0.231 0.000 2.425 75 K HA 0.456 4.776 4.320 -0.000 0.000 0.259 75 K C -0.808 175.836 176.600 0.073 0.000 0.978 75 K CA -0.313 56.059 56.287 0.142 0.000 0.883 75 K CB 1.251 33.800 32.500 0.082 0.000 1.110 75 K HN 0.575 nan 8.250 nan 0.000 0.436 76 S N 3.109 118.839 115.700 0.049 0.000 2.593 76 S HA 0.144 4.614 4.470 -0.000 0.000 0.269 76 S C 0.837 175.445 174.600 0.014 0.000 1.334 76 S CA -0.555 57.661 58.200 0.027 0.000 1.015 76 S CB 0.940 64.152 63.200 0.020 0.000 0.912 76 S HN 0.566 nan 8.310 nan 0.000 0.541 77 K N 0.188 120.594 120.400 0.009 0.000 2.116 77 K HA 0.043 4.363 4.320 -0.000 0.000 0.203 77 K C 0.581 177.181 176.600 -0.001 0.000 1.052 77 K CA 0.838 57.126 56.287 0.003 0.000 0.952 77 K CB -0.073 32.428 32.500 0.002 0.000 0.729 77 K HN 0.590 nan 8.250 nan 0.000 0.446 78 V N -2.930 116.984 119.914 0.000 0.000 2.925 78 V HA 0.258 4.378 4.120 -0.000 0.000 0.311 78 V C -2.502 173.592 176.094 0.000 0.000 1.104 78 V CA -2.146 60.153 62.300 -0.002 0.000 0.954 78 V CB 2.055 33.876 31.823 -0.003 0.000 1.022 78 V HN -0.169 nan 8.190 nan 0.000 0.427 79 P HA -0.192 nan 4.420 nan 0.000 0.215 79 P C 1.935 179.236 177.300 0.002 0.000 1.163 79 P CA 2.740 65.841 63.100 0.001 0.000 0.894 79 P CB 0.041 31.741 31.700 -0.001 0.000 0.791 80 S N -1.369 114.330 115.700 -0.001 0.000 2.440 80 S HA -0.194 4.276 4.470 -0.000 0.000 0.238 80 S C 1.609 176.208 174.600 -0.002 0.000 1.010 80 S CA 1.465 59.664 58.200 -0.001 0.000 0.972 80 S CB -1.225 61.973 63.200 -0.003 0.000 0.774 80 S HN 0.115 nan 8.310 nan 0.000 0.501 81 D N 2.304 122.703 120.400 -0.001 0.000 2.178 81 D HA 0.079 4.719 4.640 -0.000 0.000 0.202 81 D C 2.251 178.551 176.300 -0.001 0.000 0.974 81 D CA 1.209 55.208 54.000 -0.003 0.000 0.841 81 D CB -0.612 40.187 40.800 -0.002 0.000 0.953 81 D HN 0.560 nan 8.370 nan 0.000 0.478 82 A N 1.432 124.255 122.820 0.005 0.000 1.908 82 A HA -0.217 4.103 4.320 -0.000 0.000 0.218 82 A C 1.860 179.448 177.584 0.006 0.000 1.181 82 A CA 1.724 53.767 52.037 0.010 0.000 0.627 82 A CB -0.413 18.597 19.000 0.016 0.000 0.818 82 A HN 0.090 nan 8.150 nan 0.000 0.445 83 D N -0.340 120.061 120.400 0.002 0.000 2.144 83 D HA -0.124 4.516 4.640 -0.000 0.000 0.199 83 D C 1.913 178.211 176.300 -0.004 0.000 0.984 83 D CA 1.357 55.357 54.000 -0.000 0.000 0.834 83 D CB -0.207 40.592 40.800 -0.001 0.000 0.955 83 D HN 0.534 nan 8.370 nan 0.000 0.465 84 K N 0.566 120.961 120.400 -0.008 0.000 2.026 84 K HA -0.077 4.242 4.320 -0.000 0.000 0.208 84 K C 2.302 178.890 176.600 -0.020 0.000 1.048 84 K CA 0.643 56.922 56.287 -0.014 0.000 0.929 84 K CB -0.150 32.341 32.500 -0.015 0.000 0.713 84 K HN -0.028 nan 8.250 nan 0.000 0.439 85 V N 2.046 121.948 119.914 -0.020 0.000 2.295 85 V HA -0.250 3.870 4.120 -0.000 0.000 0.246 85 V C 2.233 178.316 176.094 -0.018 0.000 1.049 85 V CA 1.652 63.932 62.300 -0.032 0.000 1.024 85 V CB -0.423 31.384 31.823 -0.025 0.000 0.648 85 V HN 0.284 nan 8.190 nan 0.000 0.447 86 I N 0.185 120.755 120.570 0.000 0.000 2.208 86 I HA -0.271 3.899 4.170 -0.000 0.000 0.245 86 I C 2.710 178.828 176.117 0.002 0.000 1.097 86 I CA 1.963 63.270 61.300 0.011 0.000 1.363 86 I CB -0.455 37.551 38.000 0.011 0.000 1.051 86 I HN 0.382 nan 8.210 nan 0.000 0.413 87 S N 0.425 116.121 115.700 -0.007 0.000 2.383 87 S HA -0.239 4.231 4.470 -0.000 0.000 0.227 87 S C 1.949 176.540 174.600 -0.016 0.000 1.026 87 S CA 1.790 59.984 58.200 -0.010 0.000 0.981 87 S CB -0.144 63.050 63.200 -0.011 0.000 0.818 87 S HN 0.437 nan 8.310 nan 0.000 0.472 88 E N 1.179 121.364 120.200 -0.025 0.000 2.208 88 E HA 0.000 4.350 4.350 -0.000 0.000 0.193 88 E C 1.736 178.312 176.600 -0.040 0.000 0.988 88 E CA 1.400 57.777 56.400 -0.038 0.000 0.828 88 E CB -0.277 29.388 29.700 -0.058 0.000 0.763 88 E HN 0.860 nan 8.360 nan 0.000 0.478 89 I N -3.480 117.078 120.570 -0.020 0.000 3.939 89 I HA 0.238 4.408 4.170 -0.000 0.000 0.313 89 I C 1.653 177.788 176.117 0.030 0.000 1.274 89 I CA 0.054 61.369 61.300 0.026 0.000 1.301 89 I CB 0.144 38.222 38.000 0.131 0.000 1.105 89 I HN -0.168 nan 8.210 nan 0.000 0.427 90 S N 1.602 117.309 115.700 0.012 0.000 2.440 90 S HA -0.174 4.296 4.470 -0.000 0.000 0.238 90 S C 1.161 175.747 174.600 -0.024 0.000 1.010 90 S CA 1.990 60.189 58.200 -0.003 0.000 0.972 90 S CB -0.418 62.781 63.200 -0.003 0.000 0.774 90 S HN 0.549 nan 8.310 nan 0.000 0.501 91 D N 0.352 120.735 120.400 -0.030 0.000 2.354 91 D HA 0.214 4.854 4.640 -0.000 0.000 0.209 91 D C 0.246 176.505 176.300 -0.068 0.000 1.015 91 D CA 0.015 53.992 54.000 -0.038 0.000 0.867 91 D CB 0.019 40.803 40.800 -0.026 0.000 0.933 91 D HN 0.341 nan 8.370 nan 0.000 0.520 92 I N 1.849 122.354 120.570 -0.108 0.000 2.668 92 I HA -0.090 4.080 4.170 -0.000 0.000 0.285 92 I C 1.965 177.923 176.117 -0.266 0.000 1.168 92 I CA 0.106 61.270 61.300 -0.228 0.000 1.424 92 I CB 0.887 38.676 38.000 -0.353 0.000 1.377 92 I HN 0.031 nan 8.210 nan 0.000 0.560 93 E N 7.326 127.410 120.200 -0.194 0.000 2.070 93 E HA -0.265 4.085 4.350 -0.000 0.000 0.197 93 E C 1.486 178.043 176.600 -0.071 0.000 1.004 93 E CA 2.099 58.450 56.400 -0.082 0.000 0.805 93 E CB -0.084 29.631 29.700 0.026 0.000 0.744 93 E HN 0.785 nan 8.360 nan 0.000 0.451 94 Y N -0.609 119.671 120.300 -0.033 0.000 2.502 94 Y HA 0.358 4.908 4.550 -0.000 0.000 0.295 94 Y C 0.547 176.395 175.900 -0.086 0.000 1.193 94 Y CA -0.479 57.575 58.100 -0.075 0.000 1.295 94 Y CB -0.256 38.154 38.460 -0.082 0.000 1.059 94 Y HN -0.299 nan 8.280 nan 0.000 0.514 95 V N 3.228 122.993 119.914 -0.249 0.000 2.408 95 V HA 0.102 4.222 4.120 -0.000 0.000 0.267 95 V C 0.699 176.741 176.094 -0.087 0.000 1.047 95 V CA -0.466 61.725 62.300 -0.181 0.000 0.937 95 V CB 1.259 32.976 31.823 -0.176 0.000 0.999 95 V HN 0.308 nan 8.190 nan 0.000 0.472 96 K N 2.698 123.065 120.400 -0.055 0.000 2.284 96 K HA 0.160 4.480 4.320 -0.000 0.000 0.198 96 K C 0.693 177.276 176.600 -0.029 0.000 1.048 96 K CA 0.587 56.859 56.287 -0.024 0.000 0.987 96 K CB 0.489 32.995 32.500 0.010 0.000 0.800 96 K HN 0.754 nan 8.250 nan 0.000 0.486 97 S N -0.628 115.043 115.700 -0.048 0.000 2.537 97 S HA 0.561 5.031 4.470 -0.000 0.000 0.271 97 S C -0.899 173.680 174.600 -0.035 0.000 1.148 97 S CA -0.906 57.271 58.200 -0.038 0.000 0.868 97 S CB 2.122 65.296 63.200 -0.043 0.000 1.115 97 S HN -0.183 nan 8.310 nan 0.000 0.461 98 V N 1.846 121.749 119.914 -0.018 0.000 2.623 98 V HA 0.650 4.770 4.120 -0.000 0.000 0.304 98 V C -0.846 175.246 176.094 -0.002 0.000 1.054 98 V CA -0.450 61.850 62.300 0.000 0.000 0.882 98 V CB 1.691 33.524 31.823 0.016 0.000 1.002 98 V HN 1.017 nan 8.190 nan 0.000 0.424 99 E N 2.468 122.669 120.200 0.003 0.000 2.314 99 E HA 0.470 4.820 4.350 -0.000 0.000 0.272 99 E C -1.178 175.431 176.600 0.014 0.000 0.884 99 E CA -0.944 55.457 56.400 0.001 0.000 0.753 99 E CB 3.152 32.846 29.700 -0.010 0.000 1.213 99 E HN 0.565 nan 8.360 nan 0.000 0.432 100 K N 1.244 121.651 120.400 0.012 0.000 2.172 100 K HA 0.622 4.942 4.320 -0.000 0.000 0.276 100 K C -0.514 176.098 176.600 0.019 0.000 1.013 100 K CA -0.318 55.980 56.287 0.018 0.000 0.913 100 K CB 1.092 33.599 32.500 0.012 0.000 1.055 100 K HN 0.623 nan 8.250 nan 0.000 0.461 101 G N 1.159 109.977 108.800 0.030 0.000 2.733 101 G HA2 0.545 4.504 3.960 -0.000 0.000 0.288 101 G HA3 0.545 4.504 3.960 -0.000 0.000 0.288 101 G C -1.586 173.331 174.900 0.028 0.000 1.373 101 G CA -0.642 44.476 45.100 0.030 0.000 0.895 101 G HN 0.425 nan 8.290 nan 0.000 0.479 102 V N 0.536 120.463 119.914 0.021 0.000 2.444 102 V HA 0.907 5.027 4.120 -0.000 0.000 0.294 102 V C 0.732 176.831 176.094 0.009 0.000 1.022 102 V CA 0.691 62.997 62.300 0.010 0.000 0.850 102 V CB 0.431 32.256 31.823 0.003 0.000 0.992 102 V HN 1.765 nan 8.190 nan 0.000 0.426 103 G N 4.502 113.300 108.800 -0.004 0.000 2.403 103 G HA2 0.096 4.056 3.960 -0.000 0.000 0.223 103 G HA3 0.096 4.056 3.960 -0.000 0.000 0.223 103 G C 0.076 174.930 174.900 -0.075 0.000 1.287 103 G CA -0.053 45.034 45.100 -0.022 0.000 0.982 103 G HN 0.589 nan 8.290 nan 0.000 0.471 104 R N -0.596 119.822 120.500 -0.137 0.000 2.152 104 R HA 0.165 4.504 4.340 -0.000 0.000 0.232 104 R C 0.008 175.943 176.300 -0.607 0.000 1.117 104 R CA 1.366 57.240 56.100 -0.377 0.000 0.981 104 R CB -0.521 29.494 30.300 -0.474 0.000 0.870 104 R HN 0.448 nan 8.270 nan 0.000 0.451 105 Y N -0.389 119.914 120.300 0.006 0.000 2.462 105 Y HA 0.269 4.819 4.550 -0.000 0.000 0.346 105 Y C 0.538 176.442 175.900 0.007 0.000 0.976 105 Y CA -1.172 56.934 58.100 0.009 0.000 1.044 105 Y CB 1.629 40.096 38.460 0.013 0.000 1.230 105 Y HN 0.037 nan 8.280 nan 0.000 0.455 106 N N 1.383 120.172 118.700 0.147 0.000 2.205 106 N HA 0.174 4.914 4.740 -0.000 0.000 0.201 106 N C -0.544 175.014 175.510 0.081 0.000 1.128 106 N CA 0.471 53.572 53.050 0.085 0.000 0.867 106 N CB 1.148 39.662 38.487 0.046 0.000 0.996 106 N HN 0.576 nan 8.380 nan 0.000 0.503 107 I N 1.242 121.876 120.570 0.106 0.000 2.534 107 I HA 0.427 4.597 4.170 -0.000 0.000 0.288 107 I C -0.947 175.209 176.117 0.065 0.000 1.077 107 I CA -0.704 60.642 61.300 0.076 0.000 1.051 107 I CB 2.318 40.363 38.000 0.075 0.000 1.234 107 I HN -0.204 nan 8.210 nan 0.000 0.425 108 I N 6.418 127.010 120.570 0.036 0.000 2.436 108 I HA 0.539 4.709 4.170 -0.000 0.000 0.289 108 I C -0.799 175.315 176.117 -0.004 0.000 1.010 108 I CA -0.917 60.383 61.300 0.000 0.000 1.098 108 I CB 2.260 40.252 38.000 -0.014 0.000 1.266 108 I HN 0.174 nan 8.210 nan 0.000 0.434 109 V N 6.201 126.103 119.914 -0.019 0.000 2.656 109 V HA 0.509 4.629 4.120 -0.000 0.000 0.307 109 V C -0.240 175.787 176.094 -0.113 0.000 1.051 109 V CA -0.769 61.503 62.300 -0.046 0.000 0.893 109 V CB 2.360 34.179 31.823 -0.006 0.000 0.999 109 V HN 0.701 nan 8.190 nan 0.000 0.426 110 R N 4.126 124.550 120.500 -0.127 0.000 2.387 110 R HA 0.750 5.090 4.340 -0.000 0.000 0.314 110 R C -1.663 174.558 176.300 -0.132 0.000 0.958 110 R CA -0.560 55.451 56.100 -0.148 0.000 0.846 110 R CB 1.166 31.350 30.300 -0.193 0.000 1.147 110 R HN 0.724 nan 8.270 nan 0.000 0.447 111 L N 4.494 125.661 121.223 -0.093 0.000 2.334 111 L HA 0.520 4.859 4.340 -0.000 0.000 0.273 111 L C -0.789 176.153 176.870 0.119 0.000 1.013 111 L CA -1.349 53.475 54.840 -0.027 0.000 0.816 111 L CB 1.789 43.793 42.059 -0.091 0.000 1.278 111 L HN 0.487 nan 8.230 nan 0.000 0.431 112 L N 3.512 124.795 121.223 0.101 0.000 2.287 112 L HA 0.641 4.981 4.340 -0.000 0.000 0.287 112 L C -0.987 175.825 176.870 -0.095 0.000 1.022 112 L CA 0.112 54.955 54.840 0.005 0.000 0.814 112 L CB 1.085 43.059 42.059 -0.142 0.000 1.217 112 L HN 0.417 nan 8.230 nan 0.000 0.420 113 L N 6.174 127.344 121.223 -0.088 0.000 2.350 113 L HA 0.714 5.054 4.340 -0.000 0.000 0.260 113 L C -2.319 174.590 176.870 0.065 0.000 1.015 113 L CA -1.917 52.881 54.840 -0.070 0.000 0.821 113 L CB 2.402 44.421 42.059 -0.067 0.000 1.370 113 L HN 0.459 nan 8.230 nan 0.000 0.416 114 P HA 0.142 nan 4.420 nan 0.000 0.274 114 P C -0.612 176.709 177.300 0.034 0.000 1.237 114 P CA -0.389 62.788 63.100 0.129 0.000 0.793 114 P CB 1.114 32.849 31.700 0.059 0.000 0.977 115 K N 0.023 120.422 120.400 -0.002 0.000 2.288 115 K HA -0.081 4.239 4.320 -0.000 0.000 0.201 115 K C 0.521 177.107 176.600 -0.024 0.000 1.048 115 K CA 0.762 57.036 56.287 -0.023 0.000 0.956 115 K CB -0.339 32.133 32.500 -0.046 0.000 0.746 115 K HN 0.530 nan 8.250 nan 0.000 0.461 116 D N 1.077 121.462 120.400 -0.025 0.000 2.389 116 D HA -0.061 4.579 4.640 -0.000 0.000 0.263 116 D C 0.895 177.183 176.300 -0.021 0.000 1.255 116 D CA -0.118 53.868 54.000 -0.024 0.000 0.914 116 D CB 0.547 41.333 40.800 -0.025 0.000 1.116 116 D HN -0.086 nan 8.370 nan 0.000 0.502 117 I N 4.624 125.184 120.570 -0.017 0.000 2.335 117 I HA -0.215 3.955 4.170 -0.000 0.000 0.251 117 I C 2.027 178.135 176.117 -0.015 0.000 1.129 117 I CA 1.622 62.913 61.300 -0.014 0.000 1.402 117 I CB -0.167 37.828 38.000 -0.010 0.000 1.069 117 I HN 0.522 nan 8.210 nan 0.000 0.424 118 K N 0.079 120.470 120.400 -0.015 0.000 2.025 118 K HA -0.185 4.135 4.320 -0.000 0.000 0.207 118 K C 1.727 178.315 176.600 -0.020 0.000 1.049 118 K CA 1.807 58.086 56.287 -0.014 0.000 0.933 118 K CB -0.173 32.320 32.500 -0.012 0.000 0.714 118 K HN 0.327 nan 8.250 nan 0.000 0.438 119 D N 0.364 120.749 120.400 -0.026 0.000 2.178 119 D HA -0.108 4.532 4.640 -0.000 0.000 0.202 119 D C 1.757 178.022 176.300 -0.059 0.000 0.974 119 D CA 1.167 55.145 54.000 -0.037 0.000 0.841 119 D CB -0.054 40.727 40.800 -0.032 0.000 0.953 119 D HN 0.361 nan 8.370 nan 0.000 0.478 120 A N 1.236 124.026 122.820 -0.050 0.000 1.898 120 A HA -0.175 4.145 4.320 -0.000 0.000 0.216 120 A C 2.123 179.673 177.584 -0.058 0.000 1.181 120 A CA 1.289 53.287 52.037 -0.066 0.000 0.620 120 A CB -0.352 18.625 19.000 -0.039 0.000 0.819 120 A HN 0.062 nan 8.150 nan 0.000 0.442 121 E N 0.837 121.019 120.200 -0.030 0.000 2.110 121 E HA -0.232 4.118 4.350 -0.000 0.000 0.193 121 E C 1.885 178.480 176.600 -0.009 0.000 0.988 121 E CA 1.379 57.773 56.400 -0.010 0.000 0.804 121 E CB -0.490 29.208 29.700 -0.003 0.000 0.745 121 E HN 0.705 nan 8.360 nan 0.000 0.458 122 N N 0.609 119.294 118.700 -0.025 0.000 2.084 122 N HA -0.161 4.579 4.740 -0.000 0.000 0.190 122 N C 2.291 177.782 175.510 -0.031 0.000 1.030 122 N CA 1.254 54.292 53.050 -0.020 0.000 0.849 122 N CB -0.197 38.273 38.487 -0.028 0.000 1.012 122 N HN 0.215 nan 8.380 nan 0.000 0.423 123 L N 0.695 121.849 121.223 -0.115 0.000 2.093 123 L HA -0.096 4.243 4.340 -0.000 0.000 0.208 123 L C 2.472 179.322 176.870 -0.033 0.000 1.085 123 L CA 0.721 55.414 54.840 -0.245 0.000 0.755 123 L CB -0.364 41.316 42.059 -0.632 0.000 0.904 123 L HN 0.180 nan 8.230 nan 0.000 0.435 124 I N -0.658 119.916 120.570 0.006 0.000 2.226 124 I HA -0.262 3.907 4.170 -0.000 0.000 0.245 124 I C 2.623 178.859 176.117 0.199 0.000 1.100 124 I CA 1.139 62.517 61.300 0.129 0.000 1.374 124 I CB -0.227 37.815 38.000 0.070 0.000 1.057 124 I HN 0.149 nan 8.210 nan 0.000 0.413 125 S N 0.106 115.874 115.700 0.114 0.000 2.382 125 S HA -0.245 4.225 4.470 -0.000 0.000 0.228 125 S C 1.929 176.597 174.600 0.114 0.000 1.027 125 S CA 1.596 59.854 58.200 0.097 0.000 0.991 125 S CB -0.319 62.914 63.200 0.056 0.000 0.823 125 S HN 0.534 nan 8.310 nan 0.000 0.469 126 E N 0.263 120.549 120.200 0.143 0.000 2.106 126 E HA -0.183 4.167 4.350 -0.000 0.000 0.192 126 E C 1.855 178.579 176.600 0.206 0.000 0.984 126 E CA 0.954 57.451 56.400 0.161 0.000 0.806 126 E CB -0.239 29.578 29.700 0.196 0.000 0.750 126 E HN 0.541 nan 8.360 nan 0.000 0.458 127 F N 1.310 121.360 119.950 0.166 0.000 2.128 127 F HA -0.036 4.490 4.527 -0.001 0.000 0.295 127 F C 1.900 177.743 175.800 0.072 0.000 1.100 127 F CA 1.180 59.265 58.000 0.142 0.000 1.260 127 F CB -0.181 38.950 39.000 0.218 0.000 1.009 127 F HN -0.020 nan 8.300 nan 0.000 0.476 128 L N 0.275 121.517 121.223 0.032 0.000 2.191 128 L HA -0.237 4.102 4.340 -0.000 0.000 0.212 128 L C 2.585 179.375 176.870 -0.133 0.000 1.103 128 L CA 1.574 56.361 54.840 -0.089 0.000 0.769 128 L CB -0.858 41.245 42.059 0.073 0.000 0.908 128 L HN 0.342 nan 8.230 nan 0.000 0.438 129 Q N 0.555 120.311 119.800 -0.073 0.000 2.181 129 Q HA -0.200 4.139 4.340 -0.000 0.000 0.205 129 Q C 1.985 177.921 176.000 -0.106 0.000 0.980 129 Q CA 1.355 57.122 55.803 -0.059 0.000 0.862 129 Q CB 0.122 28.850 28.738 -0.016 0.000 0.905 129 Q HN 0.455 nan 8.270 nan 0.000 0.429 130 R N -0.161 120.228 120.500 -0.186 0.000 2.313 130 R HA 0.157 4.497 4.340 -0.000 0.000 0.199 130 R C 0.055 176.219 176.300 -0.226 0.000 0.958 130 R CA 0.123 56.105 56.100 -0.197 0.000 1.047 130 R CB 0.270 30.438 30.300 -0.220 0.000 0.955 130 R HN 0.247 nan 8.270 nan 0.000 0.481 131 I N 2.637 123.059 120.570 -0.247 0.000 2.310 131 I HA 0.118 4.288 4.170 -0.000 0.000 0.287 131 I C -0.211 175.846 176.117 -0.100 0.000 1.073 131 I CA -0.468 60.719 61.300 -0.189 0.000 1.216 131 I CB 0.709 38.581 38.000 -0.214 0.000 1.415 131 I HN -0.261 nan 8.210 nan 0.000 0.480 132 K N 5.287 125.642 120.400 -0.074 0.000 2.172 132 K HA 0.163 4.483 4.320 -0.000 0.000 0.276 132 K C 0.436 177.019 176.600 -0.029 0.000 1.013 132 K CA -0.472 55.787 56.287 -0.045 0.000 0.913 132 K CB 0.900 33.376 32.500 -0.039 0.000 1.055 132 K HN 0.582 nan 8.250 nan 0.000 0.461 133 N N 0.769 119.458 118.700 -0.019 0.000 2.688 133 N HA -0.253 4.487 4.740 -0.000 0.000 0.258 133 N C -1.026 174.482 175.510 -0.003 0.000 1.016 133 N CA 0.275 53.319 53.050 -0.009 0.000 0.747 133 N CB -0.242 38.240 38.487 -0.009 0.000 0.895 133 N HN 0.700 nan 8.380 nan 0.000 0.543 134 A N 0.615 123.436 122.820 0.002 0.000 2.279 134 A HA 0.344 4.664 4.320 -0.000 0.000 0.303 134 A C 1.022 178.620 177.584 0.023 0.000 1.108 134 A CA -0.255 51.791 52.037 0.015 0.000 0.830 134 A CB 1.212 20.226 19.000 0.023 0.000 1.106 134 A HN 0.565 nan 8.150 nan 0.000 0.493 135 E N 0.951 121.169 120.200 0.030 0.000 2.051 135 E HA -0.009 4.341 4.350 -0.000 0.000 0.189 135 E C -0.178 176.450 176.600 0.047 0.000 0.979 135 E CA 1.265 57.682 56.400 0.028 0.000 0.803 135 E CB 0.138 29.848 29.700 0.017 0.000 0.761 135 E HN 0.663 nan 8.360 nan 0.000 0.451 136 N N -0.599 118.149 118.700 0.079 0.000 2.287 136 N HA 0.336 5.075 4.740 -0.000 0.000 0.289 136 N C -1.718 173.880 175.510 0.147 0.000 1.066 136 N CA -0.503 52.620 53.050 0.123 0.000 0.841 136 N CB 2.522 41.117 38.487 0.180 0.000 1.599 136 N HN -0.153 nan 8.380 nan 0.000 0.476 137 V N 1.469 121.451 119.914 0.114 0.000 2.569 137 V HA 0.361 4.481 4.120 -0.000 0.000 0.301 137 V C -0.753 175.376 176.094 0.059 0.000 1.044 137 V CA -0.674 61.678 62.300 0.086 0.000 0.874 137 V CB 2.214 34.079 31.823 0.071 0.000 1.002 137 V HN 0.480 nan 8.190 nan 0.000 0.424 138 E N 3.361 123.562 120.200 0.001 0.000 2.199 138 E HA 0.564 4.914 4.350 -0.000 0.000 0.265 138 E C -1.208 175.369 176.600 -0.039 0.000 0.882 138 E CA -0.539 55.842 56.400 -0.032 0.000 0.759 138 E CB 2.839 32.472 29.700 -0.112 0.000 1.148 138 E HN 0.374 nan 8.360 nan 0.000 0.412 139 V N 4.754 124.665 119.914 -0.004 0.000 2.370 139 V HA 0.444 4.564 4.120 -0.000 0.000 0.283 139 V C 0.104 176.191 176.094 -0.011 0.000 1.023 139 V CA -0.550 61.750 62.300 0.001 0.000 0.857 139 V CB 1.123 32.965 31.823 0.031 0.000 0.985 139 V HN 0.522 nan 8.190 nan 0.000 0.443 140 I N 6.095 126.651 120.570 -0.023 0.000 2.410 140 I HA 0.402 4.572 4.170 -0.000 0.000 0.286 140 I C -0.437 175.681 176.117 0.001 0.000 1.009 140 I CA -0.447 60.844 61.300 -0.014 0.000 1.111 140 I CB 1.634 39.617 38.000 -0.028 0.000 1.262 140 I HN 0.342 nan 8.210 nan 0.000 0.443 141 L N 6.229 127.459 121.223 0.011 0.000 2.331 141 L HA 0.365 4.705 4.340 -0.000 0.000 0.278 141 L C -0.088 176.802 176.870 0.034 0.000 1.106 141 L CA -0.681 54.173 54.840 0.022 0.000 0.824 141 L CB 0.801 42.870 42.059 0.016 0.000 1.142 141 L HN 0.400 nan 8.230 nan 0.000 0.443 142 I N 2.742 123.348 120.570 0.060 0.000 2.322 142 I HA 0.023 4.193 4.170 -0.000 0.000 0.292 142 I C 1.407 177.558 176.117 0.056 0.000 1.060 142 I CA 0.276 61.623 61.300 0.077 0.000 1.309 142 I CB 1.149 39.237 38.000 0.147 0.000 1.415 142 I HN 0.730 nan 8.210 nan 0.000 0.492 143 S N 4.135 119.860 115.700 0.041 0.000 2.470 143 S HA 0.092 4.562 4.470 -0.000 0.000 0.225 143 S C 0.562 175.178 174.600 0.027 0.000 1.006 143 S CA 0.123 58.338 58.200 0.026 0.000 0.934 143 S CB 0.445 63.657 63.200 0.020 0.000 0.778 143 S HN 0.742 nan 8.310 nan 0.000 0.517 144 E N -0.234 119.993 120.200 0.044 0.000 2.378 144 E HA 0.430 4.780 4.350 -0.000 0.000 0.283 144 E C -2.140 174.506 176.600 0.078 0.000 0.979 144 E CA -0.620 55.808 56.400 0.046 0.000 0.795 144 E CB 2.241 31.962 29.700 0.034 0.000 1.221 144 E HN 0.041 nan 8.360 nan 0.000 0.428 145 V N 5.420 125.385 119.914 0.086 0.000 2.328 145 V HA 0.304 4.423 4.120 -0.000 0.000 0.278 145 V C 0.928 177.087 176.094 0.109 0.000 1.021 145 V CA -0.557 61.825 62.300 0.136 0.000 0.838 145 V CB 1.039 32.955 31.823 0.155 0.000 0.999 145 V HN 0.629 nan 8.190 nan 0.000 0.447 146 R N 2.675 123.238 120.500 0.105 0.000 2.223 146 R HA 0.263 4.603 4.340 -0.000 0.000 0.198 146 R C 0.552 176.905 176.300 0.089 0.000 0.984 146 R CA 0.254 56.401 56.100 0.078 0.000 1.018 146 R CB 0.266 30.600 30.300 0.057 0.000 0.945 146 R HN 0.600 nan 8.270 nan 0.000 0.479 147 K N -0.458 120.017 120.400 0.125 0.000 2.569 147 K HA 0.249 4.569 4.320 -0.000 0.000 0.259 147 K C -2.057 174.666 176.600 0.205 0.000 0.932 147 K CA -0.490 55.872 56.287 0.125 0.000 0.833 147 K CB 1.393 33.930 32.500 0.061 0.000 1.340 147 K HN -0.108 nan 8.250 nan 0.000 0.429 148 F N 3.193 123.164 119.950 0.035 0.000 2.915 148 F HA 0.370 4.896 4.527 -0.000 0.000 0.350 148 F C -1.269 174.549 175.800 0.030 0.000 1.248 148 F CA -0.110 57.913 58.000 0.037 0.000 1.084 148 F CB 1.479 40.524 39.000 0.074 0.000 1.391 148 F HN 0.540 nan 8.300 nan 0.000 0.548 149 E N 5.313 125.411 120.200 -0.171 0.000 2.416 149 E HA 0.558 4.908 4.350 -0.000 0.000 0.273 149 E C -1.133 175.352 176.600 -0.191 0.000 0.935 149 E CA -1.011 55.344 56.400 -0.076 0.000 0.784 149 E CB 3.104 32.781 29.700 -0.040 0.000 1.301 149 E HN 0.436 nan 8.360 nan 0.000 0.454 150 I N 3.180 123.700 120.570 -0.083 0.000 2.621 150 I HA 0.349 4.519 4.170 -0.000 0.000 0.276 150 I C -0.229 175.851 176.117 -0.062 0.000 1.118 150 I CA -0.159 61.086 61.300 -0.092 0.000 1.159 150 I CB -0.238 37.741 38.000 -0.034 0.000 1.357 150 I HN 0.525 nan 8.210 nan 0.000 0.513 151 I N 0.000 120.526 120.570 -0.074 0.000 2.984 151 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 151 I CA 0.000 61.270 61.300 -0.050 0.000 1.566 151 I CB 0.000 37.975 38.000 -0.042 0.000 1.214 151 I HN 0.000 nan 8.210 nan 0.000 0.494