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 1ez8_1_A DATA FIRST_RESID 7 DATA SEQUENCE LHKEPATLIK AIDGDTVKLM YKGQPMVFRL LLVDTPETKH PKKGVEKYGP DATA SEQUENCE EASAFTKKMV ENAKKIEVEF DKGQRTDKYG RGLAYIYADG KMVNEALVRQ DATA SEQUENCE GLAKVAYVYK PNNTHEQHLR KSEAQAKKEK LNIWS 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 7 L HA 0.000 nan 4.340 nan 0.000 0.249 7 L C 0.000 176.925 176.870 0.092 0.000 1.165 7 L CA 0.000 54.864 54.840 0.040 0.000 0.813 7 L CB 0.000 42.100 42.059 0.069 0.000 0.961 8 H N -0.352 118.793 119.070 0.125 0.000 2.928 8 H HA 0.590 5.144 4.556 -0.003 0.000 0.371 8 H C -1.632 173.755 175.328 0.097 0.000 1.186 8 H CA -1.104 54.997 56.048 0.089 0.000 1.134 8 H CB 2.339 32.149 29.762 0.081 0.000 1.824 8 H HN 0.436 nan 8.280 nan 0.000 0.554 9 K N 1.215 121.711 120.400 0.161 0.000 2.144 9 K HA 0.311 4.630 4.320 -0.003 0.000 0.270 9 K C -0.447 176.257 176.600 0.173 0.000 1.005 9 K CA -0.391 55.945 56.287 0.081 0.000 0.932 9 K CB 1.236 33.690 32.500 -0.077 0.000 1.021 9 K HN 0.600 nan 8.250 nan 0.000 0.462 10 E N 2.423 122.726 120.200 0.171 0.000 2.317 10 E HA 0.294 4.642 4.350 -0.003 0.000 0.270 10 E C -2.621 174.077 176.600 0.163 0.000 0.885 10 E CA -2.376 54.155 56.400 0.218 0.000 0.760 10 E CB 1.859 31.796 29.700 0.394 0.000 1.227 10 E HN 0.326 nan 8.360 nan 0.000 0.434 11 P HA 0.209 nan 4.420 nan 0.000 0.271 11 P C -1.232 176.149 177.300 0.135 0.000 1.216 11 P CA -0.064 63.094 63.100 0.096 0.000 0.776 11 P CB 1.067 32.806 31.700 0.066 0.000 0.881 12 A N 2.251 125.119 122.820 0.081 0.000 2.566 12 A HA 0.759 5.077 4.320 -0.003 0.000 0.292 12 A C -0.840 176.770 177.584 0.043 0.000 1.112 12 A CA -0.464 51.625 52.037 0.086 0.000 0.707 12 A CB 1.234 20.244 19.000 0.016 0.000 1.302 12 A HN 0.412 nan 8.150 nan 0.000 0.409 13 T N 1.311 115.897 114.554 0.053 0.000 2.824 13 T HA 0.485 4.833 4.350 -0.003 0.000 0.282 13 T C -0.406 174.315 174.700 0.035 0.000 0.993 13 T CA -0.344 61.779 62.100 0.037 0.000 0.967 13 T CB 1.125 70.018 68.868 0.041 0.000 0.960 13 T HN 0.701 nan 8.240 nan 0.000 0.441 14 L N 3.893 125.128 121.223 0.020 0.000 2.490 14 L HA 0.319 4.657 4.340 -0.003 0.000 0.274 14 L C 0.421 177.311 176.870 0.034 0.000 1.201 14 L CA 0.656 55.508 54.840 0.021 0.000 0.869 14 L CB -0.082 41.983 42.059 0.009 0.000 1.123 14 L HN 0.757 nan 8.230 nan 0.000 0.484 15 I N 2.162 122.759 120.570 0.044 0.000 3.132 15 I HA 0.218 4.386 4.170 -0.003 0.000 0.255 15 I C 0.028 176.166 176.117 0.035 0.000 1.118 15 I CA -0.078 61.249 61.300 0.045 0.000 1.463 15 I CB 0.202 38.238 38.000 0.060 0.000 1.356 15 I HN 0.604 nan 8.210 nan 0.000 0.463 16 K N 0.979 121.402 120.400 0.040 0.000 2.561 16 K HA 0.614 4.932 4.320 -0.003 0.000 0.254 16 K C -1.298 175.321 176.600 0.033 0.000 0.942 16 K CA -0.461 55.844 56.287 0.031 0.000 0.818 16 K CB 1.839 34.357 32.500 0.030 0.000 1.306 16 K HN 0.100 nan 8.250 nan 0.000 0.435 17 A N 4.412 127.247 122.820 0.025 0.000 2.388 17 A HA 0.446 4.765 4.320 -0.003 0.000 0.257 17 A C 0.412 178.012 177.584 0.028 0.000 1.095 17 A CA -0.370 51.684 52.037 0.028 0.000 0.791 17 A CB -0.031 18.982 19.000 0.023 0.000 1.029 17 A HN 0.869 nan 8.150 nan 0.000 0.489 18 I N -0.266 120.323 120.570 0.032 0.000 4.032 18 I HA 0.194 4.362 4.170 -0.003 0.000 0.313 18 I C 0.134 176.264 176.117 0.021 0.000 1.272 18 I CA 0.518 61.832 61.300 0.023 0.000 1.307 18 I CB 0.471 38.486 38.000 0.025 0.000 1.155 18 I HN 0.680 nan 8.210 nan 0.000 0.431 19 D N -1.806 118.613 120.400 0.031 0.000 2.769 19 D HA 0.207 4.845 4.640 -0.003 0.000 0.309 19 D C 0.554 176.880 176.300 0.043 0.000 1.315 19 D CA 0.203 54.224 54.000 0.034 0.000 0.780 19 D CB 0.560 41.381 40.800 0.036 0.000 1.312 19 D HN -0.080 nan 8.370 nan 0.000 0.437 20 G N -0.244 108.582 108.800 0.044 0.000 2.432 20 G HA2 -0.165 3.793 3.960 -0.003 0.000 0.219 20 G HA3 -0.165 3.793 3.960 -0.003 0.000 0.219 20 G C 0.732 175.658 174.900 0.042 0.000 1.135 20 G CA 1.566 46.696 45.100 0.048 0.000 0.767 20 G HN 0.555 nan 8.290 nan 0.000 0.550 21 D N -1.221 119.200 120.400 0.036 0.000 2.398 21 D HA 0.132 4.770 4.640 -0.003 0.000 0.210 21 D C 0.222 176.548 176.300 0.043 0.000 1.094 21 D CA 0.024 54.043 54.000 0.033 0.000 0.839 21 D CB 0.114 40.929 40.800 0.024 0.000 0.963 21 D HN 0.048 nan 8.370 nan 0.000 0.506 22 T N 0.133 114.716 114.554 0.049 0.000 2.971 22 T HA 0.516 4.864 4.350 -0.003 0.000 0.304 22 T C -1.328 173.411 174.700 0.064 0.000 1.038 22 T CA -0.709 61.427 62.100 0.060 0.000 1.007 22 T CB 2.498 71.396 68.868 0.050 0.000 1.055 22 T HN -0.028 nan 8.240 nan 0.000 0.451 23 V N 2.782 122.750 119.914 0.089 0.000 2.841 23 V HA 0.718 4.836 4.120 -0.003 0.000 0.310 23 V C -1.257 174.917 176.094 0.133 0.000 1.090 23 V CA -0.937 61.411 62.300 0.081 0.000 0.930 23 V CB 2.082 33.933 31.823 0.047 0.000 1.014 23 V HN 0.821 nan 8.190 nan 0.000 0.425 24 K N 5.927 126.393 120.400 0.110 0.000 2.213 24 K HA 0.724 5.043 4.320 -0.003 0.000 0.270 24 K C -1.519 175.166 176.600 0.142 0.000 1.002 24 K CA -0.529 55.842 56.287 0.141 0.000 0.868 24 K CB 1.073 33.629 32.500 0.093 0.000 1.093 24 K HN 0.723 nan 8.250 nan 0.000 0.454 25 L N 3.252 124.605 121.223 0.218 0.000 2.309 25 L HA 0.522 4.860 4.340 -0.003 0.000 0.261 25 L C -0.580 176.420 176.870 0.217 0.000 1.021 25 L CA -1.407 53.533 54.840 0.166 0.000 0.823 25 L CB 1.881 43.980 42.059 0.067 0.000 1.366 25 L HN 0.600 nan 8.230 nan 0.000 0.423 26 M N 2.118 121.817 119.600 0.165 0.000 2.077 26 M HA 0.305 4.784 4.480 -0.003 0.000 0.348 26 M C -1.442 175.007 176.300 0.247 0.000 1.252 26 M CA -0.078 55.328 55.300 0.176 0.000 1.096 26 M CB 0.250 32.914 32.600 0.105 0.000 1.568 26 M HN 0.358 nan 8.290 nan 0.000 0.456 27 Y N 4.590 124.994 120.300 0.174 0.000 2.350 27 Y HA 0.394 4.943 4.550 -0.003 0.000 0.338 27 Y C -0.072 175.928 175.900 0.166 0.000 0.961 27 Y CA -0.936 57.283 58.100 0.199 0.000 1.100 27 Y CB 1.023 39.710 38.460 0.379 0.000 1.179 27 Y HN 0.786 nan 8.280 nan 0.000 0.454 28 K N 4.873 125.017 120.400 -0.427 0.000 3.177 28 K HA -0.243 4.076 4.320 -0.003 0.000 0.266 28 K C 0.892 177.427 176.600 -0.108 0.000 0.937 28 K CA 1.027 57.119 56.287 -0.324 0.000 0.702 28 K CB -1.631 30.591 32.500 -0.463 0.000 1.365 28 K HN 1.344 nan 8.250 nan 0.000 0.466 29 G N -0.379 108.402 108.800 -0.033 0.000 2.155 29 G HA2 -0.356 3.602 3.960 -0.003 0.000 0.257 29 G HA3 -0.356 3.602 3.960 -0.003 0.000 0.257 29 G C -0.167 174.755 174.900 0.036 0.000 0.983 29 G CA 0.689 45.793 45.100 0.008 0.000 0.676 29 G HN 0.424 nan 8.290 nan 0.000 0.528 30 Q N 0.372 120.213 119.800 0.068 0.000 2.340 30 Q HA 0.431 4.769 4.340 -0.003 0.000 0.268 30 Q C -2.608 173.471 176.000 0.132 0.000 1.031 30 Q CA -2.005 53.851 55.803 0.089 0.000 0.804 30 Q CB 2.917 31.709 28.738 0.090 0.000 1.286 30 Q HN 0.210 nan 8.270 nan 0.000 0.448 31 P HA 0.101 nan 4.420 nan 0.000 0.268 31 P C -0.752 176.632 177.300 0.140 0.000 1.204 31 P CA 0.166 63.343 63.100 0.127 0.000 0.768 31 P CB 0.677 32.429 31.700 0.087 0.000 0.842 32 M N 2.457 122.169 119.600 0.186 0.000 2.470 32 M HA 0.292 4.770 4.480 -0.003 0.000 0.285 32 M C -1.523 174.851 176.300 0.124 0.000 1.213 32 M CA -1.077 54.295 55.300 0.120 0.000 0.901 32 M CB 2.567 35.228 32.600 0.102 0.000 1.718 32 M HN -0.070 nan 8.290 nan 0.000 0.469 33 V N 3.925 123.849 119.914 0.016 0.000 2.498 33 V HA 0.417 4.535 4.120 -0.003 0.000 0.279 33 V C -0.931 175.137 176.094 -0.044 0.000 1.048 33 V CA -0.067 62.263 62.300 0.050 0.000 0.967 33 V CB 1.044 32.884 31.823 0.029 0.000 0.988 33 V HN 0.617 nan 8.190 nan 0.000 0.473 34 F N 3.595 123.550 119.950 0.009 0.000 2.482 34 F HA 0.679 5.204 4.527 -0.004 0.000 0.331 34 F C 0.213 176.003 175.800 -0.017 0.000 1.115 34 F CA -0.721 57.268 58.000 -0.018 0.000 0.955 34 F CB 1.847 40.805 39.000 -0.069 0.000 1.136 34 F HN 0.367 nan 8.300 nan 0.000 0.452 35 R N 3.464 124.043 120.500 0.131 0.000 2.346 35 R HA 0.464 4.803 4.340 -0.003 0.000 0.311 35 R C -1.429 174.910 176.300 0.066 0.000 0.983 35 R CA -0.494 55.654 56.100 0.081 0.000 0.880 35 R CB 0.499 30.831 30.300 0.052 0.000 1.100 35 R HN 0.535 nan 8.270 nan 0.000 0.453 36 L N 6.013 127.261 121.223 0.041 0.000 2.477 36 L HA 0.164 4.503 4.340 -0.003 0.000 0.272 36 L C 0.340 177.199 176.870 -0.018 0.000 1.157 36 L CA 0.177 55.020 54.840 0.005 0.000 0.889 36 L CB -0.045 42.021 42.059 0.012 0.000 1.158 36 L HN 0.708 nan 8.230 nan 0.000 0.473 37 L N 4.883 126.043 121.223 -0.105 0.000 2.485 37 L HA -0.071 4.267 4.340 -0.003 0.000 0.275 37 L C 0.924 177.793 176.870 -0.001 0.000 1.207 37 L CA -0.108 54.650 54.840 -0.138 0.000 0.855 37 L CB 0.341 42.101 42.059 -0.498 0.000 1.114 37 L HN 0.528 nan 8.230 nan 0.000 0.485 38 L N 2.200 123.448 121.223 0.042 0.000 4.937 38 L HA -0.183 4.155 4.340 -0.003 0.000 0.422 38 L C -0.208 176.698 176.870 0.059 0.000 1.059 38 L CA 1.447 56.332 54.840 0.075 0.000 1.111 38 L CB -1.932 40.221 42.059 0.156 0.000 2.033 38 L HN 0.484 nan 8.230 nan 0.000 0.708 39 V N -4.129 115.813 119.914 0.046 0.000 2.914 39 V HA 0.918 5.036 4.120 -0.003 0.000 0.314 39 V C -0.247 175.861 176.094 0.023 0.000 1.084 39 V CA -0.781 61.536 62.300 0.029 0.000 0.963 39 V CB 2.583 34.414 31.823 0.014 0.000 1.025 39 V HN 0.092 nan 8.190 nan 0.000 0.432 40 D N 2.500 122.907 120.400 0.011 0.000 2.440 40 D HA 0.605 5.243 4.640 -0.003 0.000 0.239 40 D C 0.149 176.432 176.300 -0.027 0.000 1.084 40 D CA 0.108 54.108 54.000 0.001 0.000 0.843 40 D CB 1.817 42.620 40.800 0.006 0.000 1.097 40 D HN 1.064 nan 8.370 nan 0.000 0.531 41 T N -0.188 114.351 114.554 -0.025 0.000 2.934 41 T HA 0.696 5.044 4.350 -0.003 0.000 0.283 41 T C -2.478 172.203 174.700 -0.031 0.000 1.005 41 T CA -2.173 59.902 62.100 -0.041 0.000 1.041 41 T CB 1.465 70.317 68.868 -0.026 0.000 1.042 41 T HN -0.069 nan 8.240 nan 0.000 0.505 42 P HA 0.303 nan 4.420 nan 0.000 0.269 42 P C -0.419 176.885 177.300 0.007 0.000 1.215 42 P CA -0.239 62.855 63.100 -0.011 0.000 0.780 42 P CB 0.397 32.106 31.700 0.014 0.000 0.898 43 E N -0.552 119.655 120.200 0.013 0.000 2.263 43 E HA 0.294 4.643 4.350 -0.003 0.000 0.264 43 E C 0.603 177.222 176.600 0.031 0.000 0.923 43 E CA -0.494 55.925 56.400 0.031 0.000 0.802 43 E CB 1.155 30.886 29.700 0.052 0.000 1.228 43 E HN 0.430 nan 8.360 nan 0.000 0.417 44 T N -1.660 112.914 114.554 0.033 0.000 3.037 44 T HA 0.145 4.493 4.350 -0.003 0.000 0.251 44 T C 0.792 175.503 174.700 0.019 0.000 1.079 44 T CA -0.011 62.101 62.100 0.020 0.000 1.067 44 T CB 0.261 69.136 68.868 0.012 0.000 0.948 44 T HN 0.002 nan 8.240 nan 0.000 0.496 45 K N 1.053 121.477 120.400 0.040 0.000 2.679 45 K HA 0.197 4.515 4.320 -0.003 0.000 0.280 45 K C 0.124 176.767 176.600 0.073 0.000 1.040 45 K CA -0.418 55.874 56.287 0.009 0.000 1.002 45 K CB -0.375 32.120 32.500 -0.009 0.000 1.276 45 K HN 0.463 nan 8.250 nan 0.000 0.492 46 H N 0.289 119.339 119.070 -0.032 0.000 2.582 46 H HA -0.132 4.421 4.556 -0.004 0.000 0.261 46 H C -1.991 173.323 175.328 -0.023 0.000 0.700 46 H CA -0.278 55.751 56.048 -0.032 0.000 0.849 46 H CB -1.008 28.730 29.762 -0.040 0.000 1.396 46 H HN 0.386 nan 8.280 nan 0.000 0.256 47 P HA 0.089 nan 4.420 nan 0.000 0.271 47 P C 0.760 178.092 177.300 0.053 0.000 1.244 47 P CA -0.024 63.102 63.100 0.043 0.000 0.793 47 P CB 1.355 33.068 31.700 0.022 0.000 0.984 48 K N -0.481 119.937 120.400 0.030 0.000 7.688 48 K HA -0.092 4.226 4.320 -0.003 0.000 0.288 48 K C 1.443 178.049 176.600 0.010 0.000 1.395 48 K CA 0.527 56.825 56.287 0.018 0.000 1.276 48 K CB -1.636 30.874 32.500 0.017 0.000 0.422 48 K HN 0.300 nan 8.250 nan 0.000 0.515 49 K N 1.234 121.640 120.400 0.011 0.000 2.276 49 K HA 0.299 4.617 4.320 -0.003 0.000 0.198 49 K C 1.237 177.839 176.600 0.003 0.000 1.052 49 K CA 1.043 57.332 56.287 0.003 0.000 0.984 49 K CB 0.502 33.001 32.500 -0.002 0.000 0.836 49 K HN 0.629 nan 8.250 nan 0.000 0.490 50 G N 0.536 109.344 108.800 0.013 0.000 2.972 50 G HA2 -0.283 3.675 3.960 -0.003 0.000 0.265 50 G HA3 -0.283 3.675 3.960 -0.003 0.000 0.265 50 G C -0.378 174.528 174.900 0.009 0.000 1.506 50 G CA -0.157 44.949 45.100 0.011 0.000 1.016 50 G HN 0.043 nan 8.290 nan 0.000 0.563 51 V N 3.285 123.198 119.914 -0.003 0.000 2.219 51 V HA 0.354 4.473 4.120 -0.003 0.000 0.267 51 V C 0.569 176.655 176.094 -0.015 0.000 1.266 51 V CA 0.041 62.338 62.300 -0.006 0.000 1.270 51 V CB 0.015 31.830 31.823 -0.013 0.000 1.356 51 V HN 0.581 nan 8.190 nan 0.000 0.490 52 E N 1.573 121.768 120.200 -0.008 0.000 2.537 52 E HA -0.099 4.249 4.350 -0.003 0.000 0.269 52 E C 0.291 176.876 176.600 -0.025 0.000 1.038 52 E CA 0.141 56.533 56.400 -0.014 0.000 0.977 52 E CB 0.730 30.427 29.700 -0.005 0.000 0.973 52 E HN 0.486 nan 8.360 nan 0.000 0.456 53 K N 1.809 122.182 120.400 -0.045 0.000 2.416 53 K HA -0.104 4.214 4.320 -0.003 0.000 0.283 53 K C -0.849 175.731 176.600 -0.035 0.000 1.037 53 K CA 0.142 56.357 56.287 -0.120 0.000 0.995 53 K CB 0.082 32.485 32.500 -0.163 0.000 0.938 53 K HN 0.597 nan 8.250 nan 0.000 0.475 54 Y N 0.775 121.041 120.300 -0.056 0.000 4.936 54 Y HA -0.265 4.284 4.550 -0.000 0.000 0.266 54 Y C 1.393 177.261 175.900 -0.054 0.000 0.909 54 Y CA 1.145 59.206 58.100 -0.064 0.000 1.828 54 Y CB -1.971 36.427 38.460 -0.104 0.000 1.283 54 Y HN 0.876 nan 8.280 nan 0.000 0.511 55 G N 0.209 109.049 108.800 0.066 0.000 2.480 55 G HA2 -0.216 3.742 3.960 -0.003 0.000 0.216 55 G HA3 -0.216 3.742 3.960 -0.003 0.000 0.216 55 G C -0.483 174.439 174.900 0.037 0.000 1.200 55 G CA 1.694 46.817 45.100 0.037 0.000 0.782 55 G HN 0.394 nan 8.290 nan 0.000 0.554 56 P HA -0.023 nan 4.420 nan 0.000 0.215 56 P C 1.460 178.792 177.300 0.053 0.000 1.153 56 P CA 1.363 64.478 63.100 0.025 0.000 0.853 56 P CB 0.029 31.730 31.700 0.002 0.000 0.788 57 E N -0.518 119.726 120.200 0.073 0.000 2.106 57 E HA -0.088 4.261 4.350 -0.003 0.000 0.192 57 E C 2.119 178.794 176.600 0.125 0.000 0.984 57 E CA 1.362 57.831 56.400 0.116 0.000 0.806 57 E CB -0.982 28.825 29.700 0.178 0.000 0.750 57 E HN 0.141 nan 8.360 nan 0.000 0.458 58 A N 0.146 123.020 122.820 0.090 0.000 1.929 58 A HA -0.147 4.171 4.320 -0.003 0.000 0.216 58 A C 2.274 179.921 177.584 0.105 0.000 1.176 58 A CA 1.614 53.683 52.037 0.055 0.000 0.628 58 A CB -0.676 18.326 19.000 0.004 0.000 0.816 58 A HN 0.242 nan 8.150 nan 0.000 0.444 59 S N -0.284 115.466 115.700 0.083 0.000 2.356 59 S HA -0.049 4.419 4.470 -0.003 0.000 0.223 59 S C 2.200 176.853 174.600 0.088 0.000 1.032 59 S CA 1.592 59.837 58.200 0.075 0.000 1.005 59 S CB -0.458 62.772 63.200 0.049 0.000 0.867 59 S HN 0.788 nan 8.310 nan 0.000 0.449 60 A N 0.332 123.208 122.820 0.093 0.000 1.933 60 A HA 0.011 4.329 4.320 -0.003 0.000 0.218 60 A C 1.975 179.623 177.584 0.106 0.000 1.175 60 A CA 1.472 53.558 52.037 0.081 0.000 0.628 60 A CB -1.035 18.008 19.000 0.073 0.000 0.814 60 A HN 0.667 nan 8.150 nan 0.000 0.444 61 F N 1.175 121.130 119.950 0.008 0.000 2.069 61 F HA -0.192 4.333 4.527 -0.003 0.000 0.298 61 F C 2.587 178.386 175.800 -0.003 0.000 1.113 61 F CA 2.412 60.413 58.000 0.003 0.000 1.214 61 F CB -0.487 38.514 39.000 0.001 0.000 0.978 61 F HN 0.213 nan 8.300 nan 0.000 0.474 62 T N 0.622 115.340 114.554 0.272 0.000 2.720 62 T HA -0.268 4.080 4.350 -0.003 0.000 0.268 62 T C 1.986 176.706 174.700 0.033 0.000 1.037 62 T CA 1.785 63.973 62.100 0.147 0.000 1.144 62 T CB -0.383 68.560 68.868 0.126 0.000 0.864 62 T HN 0.282 nan 8.240 nan 0.000 0.444 63 K N 0.721 121.139 120.400 0.030 0.000 2.026 63 K HA -0.166 4.152 4.320 -0.003 0.000 0.208 63 K C 2.121 178.700 176.600 -0.035 0.000 1.048 63 K CA 1.197 57.486 56.287 0.002 0.000 0.929 63 K CB 0.017 32.524 32.500 0.011 0.000 0.713 63 K HN 0.006 nan 8.250 nan 0.000 0.439 64 K N 0.924 121.283 120.400 -0.069 0.000 2.057 64 K HA -0.128 4.190 4.320 -0.003 0.000 0.206 64 K C 2.042 178.564 176.600 -0.130 0.000 1.050 64 K CA 1.621 57.847 56.287 -0.101 0.000 0.935 64 K CB -0.525 31.895 32.500 -0.133 0.000 0.715 64 K HN 0.320 nan 8.250 nan 0.000 0.439 65 M N 0.859 120.342 119.600 -0.196 0.000 2.065 65 M HA -0.196 4.282 4.480 -0.003 0.000 0.259 65 M C 1.862 178.109 176.300 -0.088 0.000 1.069 65 M CA 1.927 57.117 55.300 -0.183 0.000 1.110 65 M CB -0.042 32.423 32.600 -0.224 0.000 1.328 65 M HN 0.003 nan 8.290 nan 0.000 0.405 66 V N -2.537 117.343 119.914 -0.056 0.000 2.591 66 V HA -0.095 4.024 4.120 -0.003 0.000 0.249 66 V C 1.650 177.727 176.094 -0.028 0.000 1.053 66 V CA 1.725 64.005 62.300 -0.033 0.000 1.068 66 V CB -1.221 30.590 31.823 -0.020 0.000 0.689 66 V HN 0.528 nan 8.190 nan 0.000 0.462 67 E N 1.099 121.280 120.200 -0.032 0.000 2.208 67 E HA -0.079 4.269 4.350 -0.003 0.000 0.193 67 E C 1.329 177.913 176.600 -0.026 0.000 0.988 67 E CA 1.037 57.423 56.400 -0.023 0.000 0.828 67 E CB -0.176 29.511 29.700 -0.022 0.000 0.763 67 E HN 0.633 nan 8.360 nan 0.000 0.478 68 N N 0.445 119.122 118.700 -0.039 0.000 2.336 68 N HA 0.085 4.823 4.740 -0.003 0.000 0.189 68 N C -0.128 175.365 175.510 -0.029 0.000 1.113 68 N CA 0.062 53.090 53.050 -0.037 0.000 0.858 68 N CB 0.645 39.101 38.487 -0.052 0.000 0.970 68 N HN -0.003 nan 8.380 nan 0.000 0.471 69 A N 0.838 123.643 122.820 -0.025 0.000 2.340 69 A HA 0.260 4.579 4.320 -0.003 0.000 0.268 69 A C 1.129 178.708 177.584 -0.008 0.000 1.100 69 A CA -0.367 51.661 52.037 -0.015 0.000 0.803 69 A CB 0.961 19.954 19.000 -0.011 0.000 1.043 69 A HN 0.076 nan 8.150 nan 0.000 0.488 70 K N 0.633 121.031 120.400 -0.004 0.000 2.137 70 K HA 0.043 4.361 4.320 -0.003 0.000 0.202 70 K C -0.070 176.532 176.600 0.004 0.000 1.052 70 K CA 0.965 57.252 56.287 -0.000 0.000 0.961 70 K CB 0.046 32.546 32.500 -0.000 0.000 0.741 70 K HN 0.551 nan 8.250 nan 0.000 0.452 71 K N 1.173 121.577 120.400 0.007 0.000 2.471 71 K HA 0.417 4.735 4.320 -0.003 0.000 0.252 71 K C -1.100 175.511 176.600 0.017 0.000 0.938 71 K CA -0.350 55.944 56.287 0.012 0.000 0.796 71 K CB 2.184 34.691 32.500 0.011 0.000 1.161 71 K HN -0.088 nan 8.250 nan 0.000 0.425 72 I N 2.575 123.154 120.570 0.014 0.000 2.404 72 I HA 0.263 4.431 4.170 -0.003 0.000 0.293 72 I C -0.354 175.772 176.117 0.015 0.000 0.992 72 I CA -0.463 60.844 61.300 0.011 0.000 1.149 72 I CB 1.726 39.717 38.000 -0.015 0.000 1.315 72 I HN 0.496 nan 8.210 nan 0.000 0.446 73 E N 4.808 125.032 120.200 0.041 0.000 2.312 73 E HA 0.599 4.948 4.350 -0.003 0.000 0.267 73 E C -1.255 175.354 176.600 0.014 0.000 0.894 73 E CA -0.919 55.502 56.400 0.034 0.000 0.773 73 E CB 3.061 32.778 29.700 0.027 0.000 1.241 73 E HN 0.393 nan 8.360 nan 0.000 0.432 74 V N -1.114 118.749 119.914 -0.084 0.000 2.667 74 V HA 0.605 4.723 4.120 -0.003 0.000 0.308 74 V C -0.497 175.525 176.094 -0.120 0.000 1.048 74 V CA -0.629 61.520 62.300 -0.252 0.000 0.928 74 V CB 1.747 33.132 31.823 -0.731 0.000 1.004 74 V HN 0.806 nan 8.190 nan 0.000 0.444 75 E N 2.925 123.089 120.200 -0.060 0.000 2.279 75 E HA 0.458 4.806 4.350 -0.003 0.000 0.252 75 E C -1.413 175.195 176.600 0.014 0.000 0.894 75 E CA -0.632 55.827 56.400 0.099 0.000 0.785 75 E CB 1.120 31.085 29.700 0.443 0.000 1.237 75 E HN 0.700 nan 8.360 nan 0.000 0.418 76 F N 2.101 122.087 119.950 0.061 0.000 2.450 76 F HA 0.115 4.640 4.527 -0.003 0.000 0.339 76 F C 1.396 177.220 175.800 0.041 0.000 1.146 76 F CA 0.077 58.086 58.000 0.014 0.000 1.267 76 F CB 0.562 39.555 39.000 -0.011 0.000 1.178 76 F HN 0.474 nan 8.300 nan 0.000 0.585 77 D N 0.755 121.280 120.400 0.209 0.000 2.507 77 D HA 0.168 4.806 4.640 -0.003 0.000 0.280 77 D C 0.724 177.091 176.300 0.111 0.000 1.219 77 D CA -0.219 53.882 54.000 0.168 0.000 1.085 77 D CB 0.886 41.758 40.800 0.121 0.000 1.134 77 D HN 0.421 nan 8.370 nan 0.000 0.583 78 K N -0.627 119.818 120.400 0.076 0.000 2.418 78 K HA 0.181 4.500 4.320 -0.003 0.000 0.195 78 K C 1.051 177.671 176.600 0.034 0.000 1.035 78 K CA -0.009 56.307 56.287 0.048 0.000 1.003 78 K CB 0.479 33.003 32.500 0.040 0.000 0.793 78 K HN 0.286 nan 8.250 nan 0.000 0.494 79 G N 1.194 110.017 108.800 0.037 0.000 2.773 79 G HA2 0.041 3.999 3.960 -0.003 0.000 0.186 79 G HA3 0.041 3.999 3.960 -0.003 0.000 0.186 79 G C -0.550 174.353 174.900 0.004 0.000 1.411 79 G CA -0.550 44.564 45.100 0.023 0.000 1.054 79 G HN 0.041 nan 8.290 nan 0.000 0.579 80 Q N 0.014 119.811 119.800 -0.004 0.000 2.395 80 Q HA 0.158 4.496 4.340 -0.003 0.000 0.271 80 Q C 0.130 176.118 176.000 -0.020 0.000 1.026 80 Q CA 0.264 56.051 55.803 -0.027 0.000 0.900 80 Q CB 1.246 29.964 28.738 -0.033 0.000 1.266 80 Q HN 0.596 nan 8.270 nan 0.000 0.430 81 R N 0.211 120.671 120.500 -0.067 0.000 2.362 81 R HA 0.200 4.539 4.340 -0.003 0.000 0.227 81 R C -0.097 176.194 176.300 -0.015 0.000 0.905 81 R CA 0.227 56.291 56.100 -0.060 0.000 1.067 81 R CB 0.859 30.914 30.300 -0.408 0.000 1.078 81 R HN 0.561 nan 8.270 nan 0.000 0.516 82 T N 0.938 115.466 114.554 -0.044 0.000 2.893 82 T HA 0.175 4.523 4.350 -0.003 0.000 0.291 82 T C -0.905 173.776 174.700 -0.032 0.000 1.028 82 T CA -0.956 61.117 62.100 -0.044 0.000 0.995 82 T CB 2.115 70.945 68.868 -0.063 0.000 1.051 82 T HN 0.133 nan 8.240 nan 0.000 0.470 83 D N 0.504 120.895 120.400 -0.014 0.000 2.529 83 D HA 0.243 4.882 4.640 -0.003 0.000 0.273 83 D C 1.166 177.440 176.300 -0.043 0.000 1.197 83 D CA -0.871 53.124 54.000 -0.008 0.000 1.070 83 D CB 0.615 41.449 40.800 0.057 0.000 1.134 83 D HN 0.548 nan 8.370 nan 0.000 0.590 84 K N -1.067 119.267 120.400 -0.110 0.000 2.442 84 K HA -0.131 4.187 4.320 -0.003 0.000 0.198 84 K C 0.636 177.036 176.600 -0.334 0.000 1.042 84 K CA 0.950 57.085 56.287 -0.254 0.000 0.958 84 K CB -0.470 31.806 32.500 -0.373 0.000 0.766 84 K HN 0.418 nan 8.250 nan 0.000 0.474 85 Y N 0.513 120.799 120.300 -0.024 0.000 2.468 85 Y HA 0.249 4.798 4.550 -0.002 0.000 0.268 85 Y C 1.330 177.216 175.900 -0.024 0.000 1.177 85 Y CA 0.162 58.254 58.100 -0.014 0.000 1.265 85 Y CB 0.996 39.458 38.460 0.003 0.000 1.103 85 Y HN 0.354 nan 8.280 nan 0.000 0.522 86 G N 0.828 109.661 108.800 0.056 0.000 2.157 86 G HA2 -0.281 3.677 3.960 -0.003 0.000 0.248 86 G HA3 -0.281 3.677 3.960 -0.003 0.000 0.248 86 G C 0.196 175.086 174.900 -0.017 0.000 0.979 86 G CA -0.448 44.658 45.100 0.010 0.000 0.650 86 G HN 0.326 nan 8.290 nan 0.000 0.529 87 R N 0.512 121.016 120.500 0.005 0.000 2.357 87 R HA 0.505 4.843 4.340 -0.003 0.000 0.296 87 R C 1.114 177.320 176.300 -0.156 0.000 1.052 87 R CA -0.037 56.019 56.100 -0.074 0.000 0.988 87 R CB 0.860 31.158 30.300 -0.003 0.000 1.025 87 R HN 0.294 nan 8.270 nan 0.000 0.469 88 G N 2.556 111.107 108.800 -0.416 0.000 2.432 88 G HA2 0.161 4.119 3.960 -0.003 0.000 0.239 88 G HA3 0.161 4.119 3.960 -0.003 0.000 0.239 88 G C -0.286 174.555 174.900 -0.098 0.000 1.291 88 G CA -0.475 44.357 45.100 -0.446 0.000 0.863 88 G HN 0.383 nan 8.290 nan 0.000 0.560 89 L N 1.944 123.229 121.223 0.103 0.000 2.295 89 L HA 0.649 4.987 4.340 -0.003 0.000 0.281 89 L C 0.395 177.293 176.870 0.047 0.000 1.018 89 L CA -0.373 54.511 54.840 0.073 0.000 0.841 89 L CB 1.181 43.268 42.059 0.046 0.000 1.218 89 L HN 0.729 nan 8.230 nan 0.000 0.424 90 A N 2.608 125.386 122.820 -0.070 0.000 2.602 90 A HA 0.744 5.063 4.320 -0.003 0.000 0.290 90 A C -1.898 175.476 177.584 -0.349 0.000 1.114 90 A CA -0.516 51.365 52.037 -0.260 0.000 0.683 90 A CB 1.074 19.872 19.000 -0.336 0.000 1.281 90 A HN 0.412 nan 8.150 nan 0.000 0.416 91 Y N 0.800 121.076 120.300 -0.039 0.000 2.327 91 Y HA 0.530 5.077 4.550 -0.004 0.000 0.336 91 Y C 0.377 176.158 175.900 -0.199 0.000 1.035 91 Y CA -0.557 57.489 58.100 -0.089 0.000 1.165 91 Y CB 0.846 39.326 38.460 0.033 0.000 1.181 91 Y HN 0.320 nan 8.280 nan 0.000 0.494 92 I N 4.389 124.864 120.570 -0.158 0.000 2.412 92 I HA 0.262 4.431 4.170 -0.003 0.000 0.296 92 I C -0.870 175.097 176.117 -0.249 0.000 0.987 92 I CA -1.333 59.867 61.300 -0.167 0.000 1.180 92 I CB 1.147 39.054 38.000 -0.155 0.000 1.340 92 I HN 0.563 nan 8.210 nan 0.000 0.455 93 Y N 3.503 123.776 120.300 -0.044 0.000 2.364 93 Y HA 0.634 5.183 4.550 -0.002 0.000 0.340 93 Y C 0.297 176.179 175.900 -0.031 0.000 0.975 93 Y CA -0.867 57.219 58.100 -0.023 0.000 1.089 93 Y CB 2.124 40.574 38.460 -0.017 0.000 1.192 93 Y HN 0.629 nan 8.280 nan 0.000 0.454 94 A N 2.495 125.380 122.820 0.108 0.000 2.291 94 A HA 0.490 4.808 4.320 -0.003 0.000 0.311 94 A C -0.589 177.029 177.584 0.057 0.000 1.224 94 A CA -0.798 51.270 52.037 0.052 0.000 0.821 94 A CB 0.164 19.168 19.000 0.006 0.000 1.172 94 A HN 0.895 nan 8.150 nan 0.000 0.494 95 D N 2.196 122.623 120.400 0.045 0.000 2.755 95 D HA -0.219 4.419 4.640 -0.003 0.000 0.227 95 D C 1.265 177.596 176.300 0.051 0.000 1.211 95 D CA 2.520 56.541 54.000 0.034 0.000 0.663 95 D CB -1.139 39.670 40.800 0.016 0.000 0.983 95 D HN 1.839 nan 8.370 nan 0.000 0.407 96 G N -0.879 107.968 108.800 0.080 0.000 2.253 96 G HA2 -0.379 3.579 3.960 -0.003 0.000 0.251 96 G HA3 -0.379 3.579 3.960 -0.003 0.000 0.251 96 G C 0.349 175.362 174.900 0.189 0.000 0.998 96 G CA 0.676 45.827 45.100 0.085 0.000 0.621 96 G HN 0.463 nan 8.290 nan 0.000 0.524 97 K N 0.497 121.003 120.400 0.176 0.000 2.213 97 K HA 0.652 4.970 4.320 -0.003 0.000 0.270 97 K C 0.368 177.020 176.600 0.085 0.000 1.002 97 K CA -0.489 55.879 56.287 0.135 0.000 0.868 97 K CB 1.466 34.005 32.500 0.065 0.000 1.093 97 K HN 0.226 nan 8.250 nan 0.000 0.454 98 M N 4.939 124.519 119.600 -0.033 0.000 2.194 98 M HA -0.004 4.474 4.480 -0.003 0.000 0.347 98 M C 0.458 176.650 176.300 -0.180 0.000 1.439 98 M CA -0.033 55.033 55.300 -0.391 0.000 1.131 98 M CB 0.600 32.891 32.600 -0.515 0.000 1.733 98 M HN 0.514 nan 8.290 nan 0.000 0.467 99 V N 4.858 124.681 119.914 -0.152 0.000 2.392 99 V HA -0.320 3.798 4.120 -0.003 0.000 0.249 99 V C 1.607 177.692 176.094 -0.015 0.000 1.059 99 V CA 2.241 64.528 62.300 -0.020 0.000 1.051 99 V CB -1.109 30.708 31.823 -0.012 0.000 0.658 99 V HN 0.825 nan 8.190 nan 0.000 0.455 100 N N 0.178 118.837 118.700 -0.069 0.000 2.120 100 N HA -0.173 4.565 4.740 -0.003 0.000 0.188 100 N C 1.902 177.378 175.510 -0.056 0.000 1.024 100 N CA 1.344 54.377 53.050 -0.028 0.000 0.852 100 N CB -0.364 38.148 38.487 0.040 0.000 1.003 100 N HN 0.510 nan 8.380 nan 0.000 0.424 101 E N 0.934 121.070 120.200 -0.106 0.000 2.072 101 E HA -0.051 4.297 4.350 -0.003 0.000 0.191 101 E C 1.799 178.341 176.600 -0.096 0.000 0.985 101 E CA 0.907 57.218 56.400 -0.148 0.000 0.801 101 E CB -0.132 29.427 29.700 -0.235 0.000 0.750 101 E HN 0.302 nan 8.360 nan 0.000 0.452 102 A N 1.454 124.259 122.820 -0.024 0.000 1.917 102 A HA -0.186 4.132 4.320 -0.003 0.000 0.219 102 A C 2.430 179.948 177.584 -0.112 0.000 1.182 102 A CA 1.443 53.514 52.037 0.057 0.000 0.633 102 A CB -0.813 18.351 19.000 0.272 0.000 0.819 102 A HN 0.309 nan 8.150 nan 0.000 0.448 103 L N -0.859 120.272 121.223 -0.153 0.000 2.046 103 L HA -0.168 4.170 4.340 -0.003 0.000 0.208 103 L C 2.542 179.251 176.870 -0.270 0.000 1.077 103 L CA 1.143 55.764 54.840 -0.364 0.000 0.747 103 L CB -0.418 41.526 42.059 -0.192 0.000 0.896 103 L HN 0.264 nan 8.230 nan 0.000 0.432 104 V N -0.505 119.322 119.914 -0.145 0.000 2.379 104 V HA -0.233 3.885 4.120 -0.003 0.000 0.245 104 V C 2.637 178.693 176.094 -0.063 0.000 1.044 104 V CA 1.516 63.769 62.300 -0.078 0.000 1.036 104 V CB -0.490 31.300 31.823 -0.055 0.000 0.664 104 V HN 0.395 nan 8.190 nan 0.000 0.453 105 R N 0.641 121.086 120.500 -0.090 0.000 2.127 105 R HA -0.188 4.150 4.340 -0.003 0.000 0.238 105 R C 2.030 178.293 176.300 -0.061 0.000 1.134 105 R CA 1.641 57.703 56.100 -0.063 0.000 0.975 105 R CB -0.579 29.692 30.300 -0.047 0.000 0.865 105 R HN 0.421 nan 8.270 nan 0.000 0.447 106 Q N -0.825 118.890 119.800 -0.141 0.000 2.403 106 Q HA 0.212 4.550 4.340 -0.003 0.000 0.203 106 Q C 0.471 176.372 176.000 -0.164 0.000 0.932 106 Q CA 0.854 56.552 55.803 -0.174 0.000 0.945 106 Q CB 0.258 28.762 28.738 -0.390 0.000 1.045 106 Q HN 0.530 nan 8.270 nan 0.000 0.511 107 G N 0.037 108.778 108.800 -0.100 0.000 2.160 107 G HA2 -0.255 3.703 3.960 -0.003 0.000 0.251 107 G HA3 -0.255 3.703 3.960 -0.003 0.000 0.251 107 G C 0.338 175.025 174.900 -0.355 0.000 1.008 107 G CA 0.549 45.582 45.100 -0.111 0.000 0.724 107 G HN 0.414 nan 8.290 nan 0.000 0.514 108 L N -0.503 120.523 121.223 -0.328 0.000 2.728 108 L HA 0.645 4.983 4.340 -0.003 0.000 0.238 108 L C 1.088 177.806 176.870 -0.253 0.000 1.143 108 L CA 0.624 55.259 54.840 -0.342 0.000 0.937 108 L CB 0.248 42.077 42.059 -0.384 0.000 1.225 108 L HN 0.617 nan 8.230 nan 0.000 0.507 109 A N 0.086 122.779 122.820 -0.212 0.000 2.604 109 A HA 0.640 4.958 4.320 -0.003 0.000 0.295 109 A C -1.204 176.336 177.584 -0.072 0.000 1.067 109 A CA -0.760 51.197 52.037 -0.133 0.000 0.683 109 A CB 1.462 20.407 19.000 -0.092 0.000 1.281 109 A HN 0.034 nan 8.150 nan 0.000 0.407 110 K N 0.679 121.058 120.400 -0.035 0.000 2.139 110 K HA 0.669 4.987 4.320 -0.003 0.000 0.243 110 K C -0.634 176.005 176.600 0.065 0.000 0.983 110 K CA -0.872 55.463 56.287 0.080 0.000 0.890 110 K CB 1.809 34.365 32.500 0.094 0.000 1.090 110 K HN 0.322 nan 8.250 nan 0.000 0.445 111 V N 2.027 121.992 119.914 0.085 0.000 2.572 111 V HA 0.103 4.221 4.120 -0.003 0.000 0.291 111 V C 0.629 176.748 176.094 0.042 0.000 1.039 111 V CA -0.149 62.178 62.300 0.046 0.000 1.055 111 V CB 0.666 32.506 31.823 0.028 0.000 0.969 111 V HN 0.932 nan 8.190 nan 0.000 0.482 112 A N 4.699 127.539 122.820 0.034 0.000 2.251 112 A HA 0.454 4.772 4.320 -0.003 0.000 0.278 112 A C -0.408 177.187 177.584 0.018 0.000 1.206 112 A CA -0.282 51.783 52.037 0.047 0.000 0.822 112 A CB 0.056 19.092 19.000 0.059 0.000 1.187 112 A HN 0.757 nan 8.150 nan 0.000 0.504 113 Y N -0.231 120.010 120.300 -0.099 0.000 2.425 113 Y HA 0.398 4.945 4.550 -0.004 0.000 0.331 113 Y C -0.069 175.575 175.900 -0.427 0.000 1.157 113 Y CA 0.397 58.357 58.100 -0.232 0.000 1.372 113 Y CB 0.629 38.942 38.460 -0.245 0.000 1.253 113 Y HN 0.334 nan 8.280 nan 0.000 0.536 114 V N 7.155 126.499 119.914 -0.950 0.000 2.483 114 V HA 0.253 4.372 4.120 -0.003 0.000 0.295 114 V C -1.207 174.482 176.094 -0.675 0.000 1.035 114 V CA -0.925 61.008 62.300 -0.611 0.000 0.896 114 V CB 1.076 32.679 31.823 -0.367 0.000 0.986 114 V HN 0.628 nan 8.190 nan 0.000 0.447 115 Y N 3.380 123.649 120.300 -0.052 0.000 2.388 115 Y HA 0.422 4.970 4.550 -0.003 0.000 0.328 115 Y C 0.699 176.597 175.900 -0.004 0.000 0.963 115 Y CA -0.931 57.170 58.100 0.001 0.000 1.240 115 Y CB 1.189 39.677 38.460 0.047 0.000 1.118 115 Y HN 0.478 nan 8.280 nan 0.000 0.484 116 K N 4.160 124.627 120.400 0.111 0.000 2.380 116 K HA 0.087 4.405 4.320 -0.003 0.000 0.267 116 K C -1.837 174.813 176.600 0.084 0.000 0.990 116 K CA -1.187 55.143 56.287 0.072 0.000 0.946 116 K CB 0.613 33.137 32.500 0.040 0.000 0.937 116 K HN 0.400 nan 8.250 nan 0.000 0.491 117 P HA 0.093 nan 4.420 nan 0.000 0.254 117 P C -0.736 176.597 177.300 0.056 0.000 1.494 117 P CA -0.065 63.063 63.100 0.047 0.000 0.961 117 P CB 0.120 31.841 31.700 0.036 0.000 1.493 118 N N 1.901 120.646 118.700 0.074 0.000 3.124 118 N HA 0.060 4.798 4.740 -0.003 0.000 0.284 118 N C 0.325 175.889 175.510 0.090 0.000 1.209 118 N CA 0.048 53.145 53.050 0.078 0.000 1.149 118 N CB -0.869 37.660 38.487 0.071 0.000 1.434 118 N HN 0.475 nan 8.380 nan 0.000 0.529 119 N N -2.641 116.108 118.700 0.082 0.000 2.381 119 N HA 0.059 4.797 4.740 -0.003 0.000 0.257 119 N C 0.273 175.811 175.510 0.047 0.000 1.409 119 N CA -0.332 52.759 53.050 0.069 0.000 0.836 119 N CB 0.267 38.764 38.487 0.017 0.000 1.384 119 N HN -0.206 nan 8.380 nan 0.000 0.490 120 T N -0.239 114.329 114.554 0.023 0.000 2.708 120 T HA -0.134 4.215 4.350 -0.003 0.000 0.266 120 T C 0.733 175.315 174.700 -0.198 0.000 1.037 120 T CA 1.207 63.226 62.100 -0.134 0.000 1.146 120 T CB -0.313 68.400 68.868 -0.259 0.000 0.865 120 T HN 0.440 nan 8.240 nan 0.000 0.435 121 H N 0.795 119.844 119.070 -0.035 0.000 2.567 121 H HA 0.294 4.848 4.556 -0.003 0.000 0.294 121 H C 1.846 177.180 175.328 0.011 0.000 1.050 121 H CA -0.122 55.869 56.048 -0.095 0.000 1.168 121 H CB -0.143 29.402 29.762 -0.361 0.000 1.422 121 H HN 0.555 nan 8.280 nan 0.000 0.562 122 E N 1.223 121.488 120.200 0.109 0.000 2.058 122 E HA -0.219 4.129 4.350 -0.003 0.000 0.194 122 E C 1.958 178.593 176.600 0.059 0.000 0.997 122 E CA 0.935 57.379 56.400 0.073 0.000 0.801 122 E CB 0.273 29.988 29.700 0.025 0.000 0.746 122 E HN 0.461 nan 8.360 nan 0.000 0.450 123 Q N -0.229 119.610 119.800 0.065 0.000 2.050 123 Q HA -0.244 4.094 4.340 -0.003 0.000 0.202 123 Q C 2.203 178.263 176.000 0.101 0.000 0.980 123 Q CA 1.698 57.536 55.803 0.058 0.000 0.840 123 Q CB -0.269 28.498 28.738 0.048 0.000 0.898 123 Q HN 0.532 nan 8.270 nan 0.000 0.424 124 H N -0.616 118.460 119.070 0.010 0.000 2.352 124 H HA -0.166 4.389 4.556 -0.002 0.000 0.299 124 H C 1.956 177.274 175.328 -0.015 0.000 1.097 124 H CA 1.196 57.239 56.048 -0.009 0.000 1.311 124 H CB 0.303 30.051 29.762 -0.023 0.000 1.377 124 H HN 0.228 nan 8.280 nan 0.000 0.504 125 L N 1.048 122.228 121.223 -0.071 0.000 2.056 125 L HA -0.103 4.235 4.340 -0.003 0.000 0.207 125 L C 2.698 179.524 176.870 -0.073 0.000 1.078 125 L CA 1.329 56.090 54.840 -0.132 0.000 0.749 125 L CB -0.533 41.503 42.059 -0.039 0.000 0.901 125 L HN 0.199 nan 8.230 nan 0.000 0.433 126 R N -0.432 120.051 120.500 -0.028 0.000 2.096 126 R HA -0.169 4.169 4.340 -0.003 0.000 0.235 126 R C 2.217 178.490 176.300 -0.045 0.000 1.127 126 R CA 1.131 57.212 56.100 -0.031 0.000 0.968 126 R CB -0.340 29.946 30.300 -0.023 0.000 0.861 126 R HN 0.323 nan 8.270 nan 0.000 0.440 127 K N 0.755 121.141 120.400 -0.025 0.000 2.097 127 K HA -0.045 4.273 4.320 -0.003 0.000 0.205 127 K C 1.773 178.346 176.600 -0.045 0.000 1.050 127 K CA 1.622 57.899 56.287 -0.017 0.000 0.938 127 K CB 0.019 32.544 32.500 0.042 0.000 0.718 127 K HN -0.025 nan 8.250 nan 0.000 0.442 128 S N 1.331 116.981 115.700 -0.083 0.000 2.383 128 S HA -0.120 4.348 4.470 -0.003 0.000 0.227 128 S C 1.793 176.347 174.600 -0.077 0.000 1.026 128 S CA 1.258 59.400 58.200 -0.096 0.000 0.981 128 S CB -0.124 62.976 63.200 -0.166 0.000 0.818 128 S HN 0.497 nan 8.310 nan 0.000 0.472 129 E N 1.329 121.487 120.200 -0.070 0.000 2.106 129 E HA -0.104 4.244 4.350 -0.003 0.000 0.192 129 E C 2.104 178.597 176.600 -0.179 0.000 0.984 129 E CA 0.865 57.232 56.400 -0.055 0.000 0.806 129 E CB -0.207 29.490 29.700 -0.006 0.000 0.750 129 E HN 0.477 nan 8.360 nan 0.000 0.458 130 A N 0.794 123.516 122.820 -0.164 0.000 1.933 130 A HA -0.255 4.063 4.320 -0.003 0.000 0.218 130 A C 2.106 179.573 177.584 -0.195 0.000 1.175 130 A CA 1.788 53.702 52.037 -0.205 0.000 0.628 130 A CB -0.551 18.368 19.000 -0.135 0.000 0.814 130 A HN 0.294 nan 8.150 nan 0.000 0.444 131 Q N -0.333 119.389 119.800 -0.129 0.000 2.083 131 Q HA 0.048 4.386 4.340 -0.003 0.000 0.198 131 Q C 2.083 178.024 176.000 -0.099 0.000 0.969 131 Q CA 1.972 57.718 55.803 -0.095 0.000 0.838 131 Q CB -0.581 28.124 28.738 -0.055 0.000 0.900 131 Q HN 0.540 nan 8.270 nan 0.000 0.436 132 A N 0.572 123.339 122.820 -0.089 0.000 1.940 132 A HA -0.240 4.078 4.320 -0.003 0.000 0.219 132 A C 1.910 179.419 177.584 -0.125 0.000 1.176 132 A CA 1.873 53.894 52.037 -0.027 0.000 0.631 132 A CB -0.459 18.599 19.000 0.096 0.000 0.814 132 A HN 0.422 nan 8.150 nan 0.000 0.446 133 K N -0.472 119.639 120.400 -0.483 0.000 2.148 133 K HA -0.108 4.210 4.320 -0.003 0.000 0.204 133 K C 2.074 178.505 176.600 -0.281 0.000 1.050 133 K CA 1.498 57.367 56.287 -0.697 0.000 0.942 133 K CB -0.090 31.773 32.500 -1.063 0.000 0.724 133 K HN 0.456 nan 8.250 nan 0.000 0.446 134 K N 1.806 122.079 120.400 -0.212 0.000 2.217 134 K HA -0.103 4.215 4.320 -0.003 0.000 0.202 134 K C 1.192 177.753 176.600 -0.065 0.000 1.051 134 K CA 1.241 57.456 56.287 -0.120 0.000 0.952 134 K CB 0.257 32.694 32.500 -0.105 0.000 0.736 134 K HN 0.117 nan 8.250 nan 0.000 0.453 135 E N 0.645 120.815 120.200 -0.050 0.000 2.479 135 E HA 0.022 4.371 4.350 -0.003 0.000 0.193 135 E C -0.676 175.935 176.600 0.020 0.000 1.049 135 E CA -0.023 56.371 56.400 -0.010 0.000 0.870 135 E CB 0.318 30.016 29.700 -0.004 0.000 0.944 135 E HN 0.176 nan 8.360 nan 0.000 0.492 136 K N 0.943 121.364 120.400 0.034 0.000 3.156 136 K HA -0.205 4.113 4.320 -0.003 0.000 0.266 136 K C -0.561 176.106 176.600 0.112 0.000 0.966 136 K CA 0.445 56.793 56.287 0.102 0.000 0.719 136 K CB -1.963 30.579 32.500 0.069 0.000 1.333 136 K HN 0.245 nan 8.250 nan 0.000 0.468 137 L N 1.128 122.426 121.223 0.125 0.000 2.326 137 L HA 0.155 4.493 4.340 -0.003 0.000 0.278 137 L C 1.544 178.374 176.870 -0.067 0.000 1.092 137 L CA -0.343 54.524 54.840 0.044 0.000 0.810 137 L CB 0.626 42.702 42.059 0.028 0.000 1.153 137 L HN 0.326 nan 8.230 nan 0.000 0.439 138 N N 1.593 120.182 118.700 -0.185 0.000 2.057 138 N HA -0.315 4.423 4.740 -0.003 0.000 0.158 138 N C 1.123 176.081 175.510 -0.919 0.000 0.489 138 N CA 2.230 54.901 53.050 -0.630 0.000 1.377 138 N CB -0.665 37.405 38.487 -0.694 0.000 1.348 138 N HN 0.519 nan 8.380 nan 0.000 0.413 139 I N -0.171 119.763 120.570 -1.059 0.000 2.530 139 I HA -0.175 3.993 4.170 -0.003 0.000 0.257 139 I C 1.849 177.606 176.117 -0.600 0.000 1.179 139 I CA 1.205 61.984 61.300 -0.869 0.000 1.440 139 I CB -1.063 36.295 38.000 -1.069 0.000 1.087 139 I HN 0.426 nan 8.210 nan 0.000 0.440 140 W N 1.247 122.447 121.300 -0.167 0.000 3.330 140 W HA 0.119 4.777 4.660 -0.003 0.000 0.348 140 W C 1.455 177.943 176.519 -0.051 0.000 1.205 140 W CA -0.359 56.933 57.345 -0.087 0.000 1.841 140 W CB 0.015 29.422 29.460 -0.089 0.000 1.084 140 W HN -0.009 nan 8.180 nan 0.000 0.665 141 S N 0.000 115.768 115.700 0.113 0.000 2.498 141 S HA 0.000 4.468 4.470 -0.003 0.000 0.327 141 S CA 0.000 58.264 58.200 0.106 0.000 1.107 141 S CB 0.000 63.254 63.200 0.089 0.000 0.593 141 S HN 0.000 nan 8.310 nan 0.000 0.517