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 2bcm_1_C DATA FIRST_RESID 1 DATA SEQUENCE TFQASGTTGI TTLTVTEECR VQVGNVTATL ARSKLKDDTA IGVIGVTALG DATA SEQUENCE CNGLQAALQA DPDNYDATNL YMTSRNHXDK LNVKLKATDG SSWTYGNGVF DATA SEQUENCE YKTEGGNWGG HVGISVDGNQ TDKPTGEYTL NLTGGYWT 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.265 174.700 -0.726 0.000 1.109 1 T CA 0.000 61.520 62.100 -0.967 0.000 1.349 1 T CB 0.000 68.565 68.868 -0.505 0.000 0.612 2 F N 4.265 124.029 119.950 -0.310 0.000 2.404 2 F HA 0.716 5.245 4.527 0.002 0.000 0.345 2 F C 0.049 175.724 175.800 -0.208 0.000 1.110 2 F CA -0.316 57.625 58.000 -0.098 0.000 1.130 2 F CB 1.320 40.363 39.000 0.072 0.000 1.129 2 F HN 0.603 nan 8.300 nan 0.000 0.500 3 Q N 5.565 124.682 119.800 -1.139 0.000 2.333 3 Q HA 0.589 4.931 4.340 0.002 0.000 0.268 3 Q C -1.280 173.867 176.000 -1.421 0.000 1.007 3 Q CA -0.749 54.404 55.803 -1.083 0.000 0.810 3 Q CB 1.703 29.803 28.738 -1.063 0.000 1.264 3 Q HN 0.835 nan 8.270 nan 0.000 0.452 4 A N 3.423 125.759 122.820 -0.807 0.000 2.450 4 A HA 0.558 4.880 4.320 0.002 0.000 0.255 4 A C -0.279 177.148 177.584 -0.263 0.000 1.096 4 A CA 0.289 52.102 52.037 -0.373 0.000 0.778 4 A CB 0.241 19.262 19.000 0.037 0.000 1.031 4 A HN 0.747 nan 8.150 nan 0.000 0.494 5 S N 1.773 117.401 115.700 -0.119 0.000 2.392 5 S HA 0.582 5.053 4.470 0.002 0.000 0.246 5 S C -0.263 174.391 174.600 0.090 0.000 0.999 5 S CA 0.730 58.931 58.200 0.003 0.000 1.059 5 S CB -0.262 62.971 63.200 0.054 0.000 1.194 5 S HN 2.751 nan 8.310 nan 0.000 0.421 6 G N 2.483 111.340 108.800 0.094 0.000 2.278 6 G HA2 0.285 4.246 3.960 0.002 0.000 0.265 6 G HA3 0.285 4.246 3.960 0.002 0.000 0.265 6 G C -0.398 174.566 174.900 0.106 0.000 1.329 6 G CA 0.168 45.335 45.100 0.111 0.000 1.017 6 G HN 1.589 nan 8.290 nan 0.000 0.472 7 T N -2.352 112.267 114.554 0.108 0.000 2.938 7 T HA 0.768 5.120 4.350 0.002 0.000 0.285 7 T C -0.155 174.605 174.700 0.100 0.000 1.028 7 T CA 0.130 62.284 62.100 0.091 0.000 1.005 7 T CB 1.936 70.847 68.868 0.072 0.000 1.157 7 T HN 0.914 nan 8.240 nan 0.000 0.550 8 T N 0.773 115.375 114.554 0.080 0.000 2.797 8 T HA 0.668 5.020 4.350 0.002 0.000 0.279 8 T C 0.190 174.924 174.700 0.058 0.000 0.991 8 T CA -0.688 61.456 62.100 0.074 0.000 0.979 8 T CB 1.165 70.072 68.868 0.066 0.000 0.943 8 T HN 1.000 nan 8.240 nan 0.000 0.444 9 G N 2.288 111.119 108.800 0.053 0.000 2.417 9 G HA2 0.635 4.596 3.960 0.002 0.000 0.320 9 G HA3 0.635 4.596 3.960 0.002 0.000 0.320 9 G C -0.747 174.171 174.900 0.030 0.000 1.204 9 G CA -0.596 44.528 45.100 0.040 0.000 0.923 9 G HN 0.849 nan 8.290 nan 0.000 0.466 10 I N 1.844 122.430 120.570 0.027 0.000 2.385 10 I HA 0.532 4.704 4.170 0.002 0.000 0.294 10 I C -0.484 175.644 176.117 0.018 0.000 0.988 10 I CA -0.304 61.010 61.300 0.024 0.000 1.265 10 I CB 1.568 39.583 38.000 0.025 0.000 1.388 10 I HN 0.320 nan 8.210 nan 0.000 0.480 11 T N 5.266 119.829 114.554 0.015 0.000 2.812 11 T HA 0.408 4.759 4.350 0.002 0.000 0.282 11 T C -0.546 174.167 174.700 0.022 0.000 0.990 11 T CA -0.349 61.757 62.100 0.010 0.000 0.960 11 T CB 1.466 70.330 68.868 -0.008 0.000 0.948 11 T HN 0.596 nan 8.240 nan 0.000 0.438 12 T N 3.582 118.150 114.554 0.024 0.000 2.829 12 T HA 0.679 5.030 4.350 0.002 0.000 0.280 12 T C -1.144 173.578 174.700 0.037 0.000 0.999 12 T CA -0.628 61.495 62.100 0.039 0.000 0.983 12 T CB 1.371 70.258 68.868 0.032 0.000 0.968 12 T HN 0.361 nan 8.240 nan 0.000 0.446 13 L N 2.735 123.997 121.223 0.065 0.000 2.409 13 L HA 0.621 4.963 4.340 0.002 0.000 0.272 13 L C -0.606 176.326 176.870 0.104 0.000 0.980 13 L CA -0.113 54.756 54.840 0.049 0.000 0.826 13 L CB 2.139 44.199 42.059 0.002 0.000 1.268 13 L HN 0.604 nan 8.230 nan 0.000 0.407 14 T N 4.432 119.030 114.554 0.072 0.000 2.743 14 T HA 0.465 4.817 4.350 0.002 0.000 0.292 14 T C -0.281 174.464 174.700 0.074 0.000 0.972 14 T CA -0.316 61.842 62.100 0.097 0.000 0.967 14 T CB 1.004 69.906 68.868 0.056 0.000 0.926 14 T HN 0.364 nan 8.240 nan 0.000 0.459 15 V N 5.284 125.272 119.914 0.124 0.000 2.488 15 V HA 0.433 4.555 4.120 0.002 0.000 0.277 15 V C 0.992 177.123 176.094 0.063 0.000 1.046 15 V CA -0.352 61.984 62.300 0.060 0.000 0.986 15 V CB 0.771 32.629 31.823 0.058 0.000 0.989 15 V HN 1.085 nan 8.190 nan 0.000 0.475 16 T N 1.886 116.456 114.554 0.027 0.000 2.926 16 T HA 0.603 4.954 4.350 0.002 0.000 0.289 16 T C -0.314 174.394 174.700 0.013 0.000 1.054 16 T CA -0.969 61.143 62.100 0.021 0.000 1.015 16 T CB 2.023 70.898 68.868 0.012 0.000 1.167 16 T HN 0.490 nan 8.240 nan 0.000 0.526 17 E N 0.541 120.747 120.200 0.011 0.000 2.405 17 E HA 0.168 4.520 4.350 0.002 0.000 0.253 17 E C 1.102 177.702 176.600 0.001 0.000 1.257 17 E CA -0.400 56.003 56.400 0.005 0.000 0.960 17 E CB 0.619 30.322 29.700 0.005 0.000 1.077 17 E HN 0.912 nan 8.360 nan 0.000 0.512 18 E N 0.399 120.598 120.200 -0.001 0.000 2.077 18 E HA -0.122 4.229 4.350 0.002 0.000 0.193 18 E C 0.521 177.120 176.600 -0.003 0.000 0.989 18 E CA 0.685 57.083 56.400 -0.003 0.000 0.800 18 E CB -0.102 29.595 29.700 -0.004 0.000 0.746 18 E HN 0.408 nan 8.360 nan 0.000 0.452 19 C N 3.439 122.738 119.300 -0.001 0.000 2.482 19 C HA 0.599 5.061 4.460 0.002 0.000 0.378 19 C C -0.312 174.678 174.990 0.000 0.000 1.284 19 C CA -0.612 58.406 59.018 -0.001 0.000 1.826 19 C CB -0.949 26.790 27.740 -0.001 0.000 2.473 19 C HN 0.413 nan 8.230 nan 0.000 0.562 20 R N 4.510 125.010 120.500 0.000 0.000 2.740 20 R HA 0.769 5.111 4.340 0.002 0.000 0.273 20 R C -2.355 173.946 176.300 0.001 0.000 0.998 20 R CA -0.715 55.386 56.100 0.002 0.000 0.900 20 R CB 0.925 31.226 30.300 0.002 0.000 1.223 20 R HN 0.447 nan 8.270 nan 0.000 0.466 21 V N 2.305 122.220 119.914 0.002 0.000 2.443 21 V HA 0.343 4.464 4.120 0.002 0.000 0.293 21 V C -0.360 175.736 176.094 0.002 0.000 1.021 21 V CA -0.742 61.558 62.300 0.001 0.000 0.848 21 V CB 1.690 33.513 31.823 0.001 0.000 0.998 21 V HN 0.655 nan 8.190 nan 0.000 0.424 22 Q N 3.113 122.914 119.800 0.001 0.000 2.274 22 Q HA 0.645 4.986 4.340 0.002 0.000 0.256 22 Q C -0.972 175.029 176.000 0.001 0.000 0.927 22 Q CA -0.342 55.462 55.803 0.002 0.000 0.939 22 Q CB 2.222 30.961 28.738 0.001 0.000 1.201 22 Q HN 0.610 nan 8.270 nan 0.000 0.426 23 V N 2.486 122.401 119.914 0.002 0.000 2.487 23 V HA 0.688 4.810 4.120 0.002 0.000 0.298 23 V C 0.716 176.811 176.094 0.002 0.000 1.028 23 V CA 0.119 62.420 62.300 0.001 0.000 0.860 23 V CB 0.953 32.777 31.823 0.001 0.000 0.991 23 V HN 1.077 nan 8.190 nan 0.000 0.427 24 G N 5.473 114.274 108.800 0.001 0.000 2.550 24 G HA2 -0.250 3.711 3.960 0.002 0.000 0.277 24 G HA3 -0.250 3.711 3.960 0.002 0.000 0.277 24 G C 0.021 174.922 174.900 0.002 0.000 1.190 24 G CA 0.064 45.165 45.100 0.002 0.000 0.971 24 G HN 0.735 nan 8.290 nan 0.000 0.559 25 N N 0.699 119.401 118.700 0.003 0.000 2.412 25 N HA 0.277 5.018 4.740 0.002 0.000 0.258 25 N C 0.590 176.102 175.510 0.003 0.000 1.236 25 N CA 0.310 53.362 53.050 0.003 0.000 0.882 25 N CB 0.947 39.436 38.487 0.005 0.000 1.066 25 N HN 0.663 nan 8.380 nan 0.000 0.465 26 V N 2.398 122.313 119.914 0.002 0.000 2.479 26 V HA 0.177 4.299 4.120 0.002 0.000 0.281 26 V C 0.942 177.038 176.094 0.003 0.000 1.031 26 V CA -0.013 62.288 62.300 0.002 0.000 1.038 26 V CB -0.020 31.802 31.823 -0.001 0.000 0.981 26 V HN 0.840 nan 8.190 nan 0.000 0.478 27 T N 2.097 116.653 114.554 0.004 0.000 2.887 27 T HA 0.808 5.159 4.350 0.002 0.000 0.292 27 T C -0.242 174.460 174.700 0.003 0.000 1.087 27 T CA -0.456 61.647 62.100 0.005 0.000 1.009 27 T CB 1.891 70.765 68.868 0.010 0.000 1.203 27 T HN 0.945 nan 8.240 nan 0.000 0.518 28 A N 1.742 124.564 122.820 0.002 0.000 2.450 28 A HA 0.609 4.930 4.320 0.002 0.000 0.255 28 A C 0.783 178.368 177.584 0.001 0.000 1.096 28 A CA -0.157 51.878 52.037 -0.003 0.000 0.778 28 A CB -0.591 18.403 19.000 -0.010 0.000 1.031 28 A HN 1.336 nan 8.150 nan 0.000 0.494 29 T N 0.372 114.923 114.554 -0.004 0.000 2.887 29 T HA 0.742 5.093 4.350 0.002 0.000 0.288 29 T C -0.648 174.043 174.700 -0.015 0.000 1.021 29 T CA -0.685 61.414 62.100 -0.002 0.000 1.000 29 T CB 1.010 69.879 68.868 0.002 0.000 1.034 29 T HN 0.496 nan 8.240 nan 0.000 0.467 30 L N 1.623 122.834 121.223 -0.020 0.000 2.455 30 L HA 0.711 5.053 4.340 0.002 0.000 0.264 30 L C 0.367 177.221 176.870 -0.026 0.000 0.968 30 L CA -1.426 53.396 54.840 -0.030 0.000 0.827 30 L CB 2.105 44.133 42.059 -0.051 0.000 1.317 30 L HN 1.048 nan 8.230 nan 0.000 0.407 31 A N 2.426 125.233 122.820 -0.022 0.000 2.425 31 A HA 0.304 4.626 4.320 0.002 0.000 0.242 31 A C 1.154 178.722 177.584 -0.027 0.000 1.077 31 A CA 0.022 52.049 52.037 -0.017 0.000 0.781 31 A CB 0.319 19.311 19.000 -0.013 0.000 1.020 31 A HN 0.939 nan 8.150 nan 0.000 0.494 32 R N 0.796 121.285 120.500 -0.020 0.000 2.103 32 R HA -0.181 4.161 4.340 0.002 0.000 0.242 32 R C 2.360 178.642 176.300 -0.030 0.000 1.142 32 R CA 1.994 58.078 56.100 -0.026 0.000 0.960 32 R CB -0.418 29.876 30.300 -0.010 0.000 0.858 32 R HN 0.923 nan 8.270 nan 0.000 0.439 33 S N 0.450 116.137 115.700 -0.022 0.000 2.507 33 S HA -0.023 4.449 4.470 0.002 0.000 0.235 33 S C 1.311 175.895 174.600 -0.027 0.000 0.988 33 S CA 0.782 58.969 58.200 -0.022 0.000 0.944 33 S CB 0.153 63.344 63.200 -0.016 0.000 0.762 33 S HN 0.099 nan 8.310 nan 0.000 0.526 34 K N 1.036 121.417 120.400 -0.032 0.000 2.374 34 K HA 0.352 4.674 4.320 0.002 0.000 0.196 34 K C 0.224 176.796 176.600 -0.047 0.000 1.023 34 K CA -0.017 56.249 56.287 -0.036 0.000 1.103 34 K CB -0.120 32.361 32.500 -0.033 0.000 0.848 34 K HN 0.462 nan 8.250 nan 0.000 0.528 35 L N 2.164 123.353 121.223 -0.056 0.000 2.672 35 L HA 0.107 4.449 4.340 0.002 0.000 0.238 35 L C 0.048 176.884 176.870 -0.058 0.000 1.392 35 L CA 0.073 54.870 54.840 -0.072 0.000 1.238 35 L CB -0.517 41.486 42.059 -0.093 0.000 1.548 35 L HN -0.160 nan 8.230 nan 0.000 0.423 36 K N 0.021 120.392 120.400 -0.048 0.000 2.098 36 K HA 0.190 4.511 4.320 0.002 0.000 0.261 36 K C -0.152 176.423 176.600 -0.042 0.000 0.987 36 K CA -0.962 55.301 56.287 -0.039 0.000 0.916 36 K CB 1.093 33.574 32.500 -0.032 0.000 1.039 36 K HN -0.003 nan 8.250 nan 0.000 0.455 37 D N 1.818 122.196 120.400 -0.035 0.000 2.583 37 D HA -0.116 4.526 4.640 0.002 0.000 0.232 37 D C -0.182 176.096 176.300 -0.037 0.000 1.128 37 D CA 1.360 55.339 54.000 -0.035 0.000 0.859 37 D CB 0.217 41.002 40.800 -0.026 0.000 1.169 37 D HN 0.561 nan 8.370 nan 0.000 0.481 38 D N 1.350 121.724 120.400 -0.044 0.000 2.911 38 D HA -0.159 4.483 4.640 0.002 0.000 0.199 38 D C -0.418 175.855 176.300 -0.046 0.000 1.041 38 D CA 0.910 54.884 54.000 -0.044 0.000 1.013 38 D CB -1.539 39.241 40.800 -0.034 0.000 1.093 38 D HN 0.424 nan 8.370 nan 0.000 0.431 39 T N 0.961 115.486 114.554 -0.049 0.000 2.888 39 T HA 0.398 4.750 4.350 0.002 0.000 0.301 39 T C 0.738 175.404 174.700 -0.056 0.000 1.001 39 T CA 0.456 62.527 62.100 -0.049 0.000 1.147 39 T CB 1.215 70.052 68.868 -0.052 0.000 0.931 39 T HN 0.319 nan 8.240 nan 0.000 0.541 40 A N 3.524 126.313 122.820 -0.050 0.000 2.440 40 A HA 0.458 4.780 4.320 0.002 0.000 0.251 40 A C 0.968 178.519 177.584 -0.055 0.000 1.089 40 A CA -0.380 51.625 52.037 -0.053 0.000 0.779 40 A CB -0.079 18.894 19.000 -0.045 0.000 1.022 40 A HN 0.962 nan 8.150 nan 0.000 0.492 41 I N 1.286 121.819 120.570 -0.061 0.000 3.136 41 I HA 0.343 4.515 4.170 0.002 0.000 0.262 41 I C 1.265 177.355 176.117 -0.046 0.000 1.132 41 I CA 0.950 62.216 61.300 -0.057 0.000 1.450 41 I CB 0.409 38.368 38.000 -0.068 0.000 1.315 41 I HN 0.747 nan 8.210 nan 0.000 0.460 42 G N -0.097 108.673 108.800 -0.049 0.000 2.495 42 G HA2 0.560 4.521 3.960 0.002 0.000 0.294 42 G HA3 0.560 4.521 3.960 0.002 0.000 0.294 42 G C -1.936 172.942 174.900 -0.037 0.000 1.397 42 G CA -0.313 44.765 45.100 -0.037 0.000 0.790 42 G HN -0.200 nan 8.290 nan 0.000 0.486 43 V N 0.127 120.032 119.914 -0.014 0.000 2.962 43 V HA 0.754 4.876 4.120 0.002 0.000 0.313 43 V C -0.755 175.371 176.094 0.053 0.000 1.099 43 V CA -0.755 61.553 62.300 0.014 0.000 0.971 43 V CB 2.029 33.862 31.823 0.017 0.000 1.028 43 V HN 0.830 nan 8.190 nan 0.000 0.430 44 I N 1.287 121.902 120.570 0.075 0.000 2.582 44 I HA 0.759 4.931 4.170 0.002 0.000 0.292 44 I C 0.503 176.656 176.117 0.061 0.000 1.066 44 I CA -0.298 61.042 61.300 0.067 0.000 1.053 44 I CB 1.840 39.847 38.000 0.012 0.000 1.241 44 I HN 0.775 nan 8.210 nan 0.000 0.421 45 G N 6.087 114.888 108.800 0.001 0.000 2.432 45 G HA2 0.512 4.474 3.960 0.002 0.000 0.257 45 G HA3 0.512 4.474 3.960 0.002 0.000 0.257 45 G C -1.124 173.698 174.900 -0.130 0.000 1.238 45 G CA -0.180 44.759 45.100 -0.268 0.000 0.838 45 G HN 0.441 nan 8.290 nan 0.000 0.547 46 V N 1.616 121.436 119.914 -0.158 0.000 2.612 46 V HA 0.530 4.651 4.120 0.002 0.000 0.301 46 V C -0.318 175.807 176.094 0.051 0.000 1.059 46 V CA -0.668 61.680 62.300 0.079 0.000 0.886 46 V CB 2.145 34.161 31.823 0.321 0.000 1.007 46 V HN 0.848 nan 8.190 nan 0.000 0.426 47 T N 3.958 118.569 114.554 0.095 0.000 2.881 47 T HA 0.725 5.077 4.350 0.002 0.000 0.291 47 T C -0.239 174.558 174.700 0.161 0.000 0.990 47 T CA -0.313 61.828 62.100 0.068 0.000 0.976 47 T CB 1.689 70.551 68.868 -0.009 0.000 0.970 47 T HN 0.922 nan 8.240 nan 0.000 0.438 48 A N 4.201 127.152 122.820 0.218 0.000 2.288 48 A HA 0.892 5.213 4.320 0.002 0.000 0.320 48 A C -0.761 176.903 177.584 0.134 0.000 1.217 48 A CA -0.583 51.580 52.037 0.209 0.000 0.840 48 A CB 0.442 19.606 19.000 0.274 0.000 1.179 48 A HN 0.823 nan 8.150 nan 0.000 0.504 49 L N 1.339 122.620 121.223 0.096 0.000 2.409 49 L HA 0.667 5.009 4.340 0.002 0.000 0.262 49 L C 1.087 177.980 176.870 0.038 0.000 0.992 49 L CA -0.212 54.663 54.840 0.058 0.000 0.817 49 L CB 2.199 44.285 42.059 0.045 0.000 1.350 49 L HN 1.214 nan 8.230 nan 0.000 0.411 50 G N 0.904 109.713 108.800 0.015 0.000 2.179 50 G HA2 -0.259 3.703 3.960 0.002 0.000 0.257 50 G HA3 -0.259 3.703 3.960 0.002 0.000 0.257 50 G C 0.289 175.160 174.900 -0.049 0.000 1.010 50 G CA 0.335 45.428 45.100 -0.013 0.000 0.736 50 G HN 0.653 nan 8.290 nan 0.000 0.513 51 C N 0.759 120.037 119.300 -0.037 0.000 2.563 51 C HA 0.276 4.738 4.460 0.002 0.000 0.307 51 C C 1.203 176.147 174.990 -0.076 0.000 1.371 51 C CA -1.082 57.887 59.018 -0.080 0.000 1.772 51 C CB -1.660 26.066 27.740 -0.024 0.000 2.283 51 C HN 0.598 nan 8.230 nan 0.000 0.570 52 N N 1.281 119.945 118.700 -0.061 0.000 2.359 52 N HA 0.230 4.971 4.740 0.002 0.000 0.261 52 N C 1.282 176.744 175.510 -0.079 0.000 1.267 52 N CA 1.259 54.277 53.050 -0.053 0.000 0.864 52 N CB 0.348 38.810 38.487 -0.041 0.000 1.063 52 N HN 0.696 nan 8.380 nan 0.000 0.474 53 G N 1.804 110.565 108.800 -0.065 0.000 2.179 53 G HA2 -0.273 3.688 3.960 0.002 0.000 0.260 53 G HA3 -0.273 3.688 3.960 0.002 0.000 0.260 53 G C -0.085 174.763 174.900 -0.086 0.000 0.977 53 G CA 0.031 45.090 45.100 -0.070 0.000 0.641 53 G HN 0.468 nan 8.290 nan 0.000 0.533 54 L N -0.460 120.699 121.223 -0.107 0.000 2.354 54 L HA 0.592 4.933 4.340 0.002 0.000 0.264 54 L C 0.190 177.037 176.870 -0.039 0.000 1.008 54 L CA -1.050 53.724 54.840 -0.110 0.000 0.819 54 L CB 1.970 43.842 42.059 -0.312 0.000 1.339 54 L HN 0.093 nan 8.230 nan 0.000 0.420 55 Q N 1.414 121.242 119.800 0.045 0.000 2.274 55 Q HA 0.559 4.901 4.340 0.002 0.000 0.256 55 Q C -0.222 175.839 176.000 0.101 0.000 0.927 55 Q CA -0.590 55.233 55.803 0.034 0.000 0.939 55 Q CB 1.925 30.724 28.738 0.102 0.000 1.201 55 Q HN 0.683 nan 8.270 nan 0.000 0.426 56 A N 2.150 124.965 122.820 -0.008 0.000 2.483 56 A HA 0.582 4.903 4.320 0.002 0.000 0.238 56 A C -0.350 177.349 177.584 0.192 0.000 1.070 56 A CA 0.286 52.394 52.037 0.120 0.000 0.770 56 A CB 0.288 19.363 19.000 0.126 0.000 1.008 56 A HN 0.757 nan 8.150 nan 0.000 0.497 57 A N 1.526 124.600 122.820 0.423 0.000 2.594 57 A HA 0.684 5.006 4.320 0.002 0.000 0.295 57 A C -1.036 176.916 177.584 0.614 0.000 1.071 57 A CA -0.529 51.850 52.037 0.569 0.000 0.685 57 A CB 0.986 20.388 19.000 0.670 0.000 1.285 57 A HN 0.852 nan 8.150 nan 0.000 0.405 58 L N 0.887 122.408 121.223 0.495 0.000 2.346 58 L HA 0.671 5.012 4.340 0.002 0.000 0.274 58 L C -0.152 176.672 176.870 -0.076 0.000 1.007 58 L CA -0.535 54.465 54.840 0.267 0.000 0.818 58 L CB 2.085 44.300 42.059 0.261 0.000 1.284 58 L HN 0.882 nan 8.230 nan 0.000 0.424 59 Q N 2.010 121.571 119.800 -0.398 0.000 2.331 59 Q HA 0.678 5.020 4.340 0.002 0.000 0.267 59 Q C -0.853 174.988 176.000 -0.265 0.000 1.006 59 Q CA -0.586 54.841 55.803 -0.627 0.000 0.818 59 Q CB 2.188 30.108 28.738 -1.364 0.000 1.276 59 Q HN 0.773 nan 8.270 nan 0.000 0.450 60 A N 3.751 126.444 122.820 -0.212 0.000 2.371 60 A HA 0.242 4.563 4.320 0.002 0.000 0.257 60 A C -0.426 177.196 177.584 0.063 0.000 1.089 60 A CA -0.401 51.598 52.037 -0.064 0.000 0.794 60 A CB 0.317 19.290 19.000 -0.044 0.000 1.029 60 A HN 0.856 nan 8.150 nan 0.000 0.488 61 D N 2.014 122.474 120.400 0.099 0.000 2.419 61 D HA 0.163 4.805 4.640 0.002 0.000 0.236 61 D C -1.414 175.015 176.300 0.215 0.000 1.165 61 D CA -1.013 53.067 54.000 0.134 0.000 0.882 61 D CB 0.299 41.153 40.800 0.090 0.000 1.201 61 D HN 0.210 nan 8.370 nan 0.000 0.443 62 P HA -0.157 nan 4.420 nan 0.000 0.216 62 P C 0.792 178.030 177.300 -0.103 0.000 1.150 62 P CA 1.023 64.105 63.100 -0.031 0.000 0.843 62 P CB 0.220 31.913 31.700 -0.012 0.000 0.787 63 D N -1.343 119.072 120.400 0.026 0.000 2.378 63 D HA -0.083 4.559 4.640 0.002 0.000 0.222 63 D C 0.839 177.231 176.300 0.154 0.000 0.980 63 D CA 0.875 54.931 54.000 0.094 0.000 0.907 63 D CB -0.788 40.079 40.800 0.112 0.000 0.899 63 D HN 0.216 nan 8.370 nan 0.000 0.527 64 N N -1.443 117.287 118.700 0.049 0.000 2.177 64 N HA 0.128 4.869 4.740 0.002 0.000 0.218 64 N C -0.902 174.328 175.510 -0.466 0.000 1.182 64 N CA -0.336 52.672 53.050 -0.070 0.000 0.882 64 N CB 0.877 39.385 38.487 0.034 0.000 1.052 64 N HN 0.149 nan 8.380 nan 0.000 0.519 65 Y N -1.157 118.790 120.300 -0.588 0.000 2.656 65 Y HA 0.533 5.084 4.550 0.002 0.000 0.334 65 Y C -1.884 173.911 175.900 -0.175 0.000 1.179 65 Y CA -1.555 56.181 58.100 -0.605 0.000 1.050 65 Y CB 0.743 39.085 38.460 -0.197 0.000 1.308 65 Y HN -0.156 nan 8.280 nan 0.000 0.456 66 D N 0.618 121.056 120.400 0.063 0.000 2.837 66 D HA 0.564 5.206 4.640 0.002 0.000 0.294 66 D C 0.719 177.151 176.300 0.220 0.000 1.158 66 D CA -0.344 53.725 54.000 0.114 0.000 1.073 66 D CB 0.915 41.836 40.800 0.202 0.000 1.419 66 D HN 0.877 nan 8.370 nan 0.000 0.584 67 A N -1.030 121.884 122.820 0.157 0.000 2.070 67 A HA -0.024 4.298 4.320 0.002 0.000 0.220 67 A C 1.668 179.341 177.584 0.149 0.000 1.159 67 A CA 2.197 54.321 52.037 0.145 0.000 0.656 67 A CB -0.892 18.167 19.000 0.099 0.000 0.800 67 A HN 0.587 nan 8.150 nan 0.000 0.453 68 T N -1.299 113.358 114.554 0.171 0.000 2.999 68 T HA 0.173 4.524 4.350 0.002 0.000 0.247 68 T C 0.285 175.110 174.700 0.209 0.000 1.012 68 T CA 0.335 62.532 62.100 0.162 0.000 1.048 68 T CB 0.015 68.960 68.868 0.128 0.000 1.020 68 T HN 0.493 nan 8.240 nan 0.000 0.478 69 N N 0.406 119.259 118.700 0.255 0.000 2.229 69 N HA 0.614 5.355 4.740 0.002 0.000 0.298 69 N C -1.896 173.709 175.510 0.159 0.000 1.114 69 N CA -0.719 52.480 53.050 0.249 0.000 0.776 69 N CB 2.228 40.915 38.487 0.333 0.000 1.501 69 N HN 0.004 nan 8.380 nan 0.000 0.474 70 L N 2.850 124.077 121.223 0.006 0.000 2.307 70 L HA 0.578 4.920 4.340 0.002 0.000 0.282 70 L C -1.500 175.298 176.870 -0.121 0.000 1.051 70 L CA -0.331 54.393 54.840 -0.194 0.000 0.804 70 L CB -0.015 41.775 42.059 -0.449 0.000 1.197 70 L HN 0.608 nan 8.230 nan 0.000 0.431 71 Y N 2.130 122.455 120.300 0.042 0.000 2.544 71 Y HA 0.647 5.198 4.550 0.002 0.000 0.342 71 Y C -0.722 175.211 175.900 0.055 0.000 1.062 71 Y CA -1.499 56.621 58.100 0.032 0.000 1.023 71 Y CB 0.965 39.459 38.460 0.057 0.000 1.308 71 Y HN 0.458 nan 8.280 nan 0.000 0.457 72 M N 2.776 122.520 119.600 0.240 0.000 2.242 72 M HA 0.461 4.942 4.480 0.002 0.000 0.344 72 M C -0.659 175.872 176.300 0.386 0.000 1.140 72 M CA 0.254 55.701 55.300 0.245 0.000 1.160 72 M CB 1.066 33.776 32.600 0.183 0.000 1.491 72 M HN 0.835 nan 8.290 nan 0.000 0.459 73 T N 0.808 115.541 114.554 0.299 0.000 2.861 73 T HA 0.448 4.800 4.350 0.002 0.000 0.287 73 T C -0.205 174.460 174.700 -0.059 0.000 1.003 73 T CA -0.945 61.268 62.100 0.188 0.000 0.977 73 T CB 1.631 70.614 68.868 0.191 0.000 0.996 73 T HN 0.794 nan 8.240 nan 0.000 0.448 74 S N 1.788 117.272 115.700 -0.360 0.000 2.693 74 S HA 0.345 4.816 4.470 0.002 0.000 0.276 74 S C 1.404 175.762 174.600 -0.403 0.000 1.192 74 S CA -0.919 56.931 58.200 -0.582 0.000 0.994 74 S CB 1.006 63.627 63.200 -0.964 0.000 1.012 74 S HN 0.872 nan 8.310 nan 0.000 0.550 75 R N 0.614 120.897 120.500 -0.362 0.000 2.189 75 R HA 0.083 4.424 4.340 0.002 0.000 0.218 75 R C 0.504 176.495 176.300 -0.515 0.000 1.074 75 R CA 1.080 56.959 56.100 -0.369 0.000 0.991 75 R CB -0.630 29.538 30.300 -0.220 0.000 0.883 75 R HN 0.516 nan 8.270 nan 0.000 0.457 76 N N 0.977 119.440 118.700 -0.394 0.000 2.370 76 N HA 0.012 4.753 4.740 0.002 0.000 0.198 76 N C -0.649 174.744 175.510 -0.194 0.000 1.156 76 N CA 0.265 53.153 53.050 -0.271 0.000 0.839 76 N CB -0.182 38.217 38.487 -0.146 0.000 0.989 76 N HN 0.322 nan 8.380 nan 0.000 0.468 80 K N 0.853 121.308 120.400 0.091 0.000 2.376 80 K HA 0.564 4.885 4.320 0.002 0.000 0.257 80 K C -0.965 175.688 176.600 0.088 0.000 0.939 80 K CA -0.856 55.440 56.287 0.016 0.000 0.809 80 K CB 2.402 34.617 32.500 -0.474 0.000 1.121 80 K HN 0.156 nan 8.250 nan 0.000 0.425 81 L N 3.726 125.031 121.223 0.137 0.000 2.294 81 L HA 0.349 4.691 4.340 0.002 0.000 0.283 81 L C -0.977 175.931 176.870 0.064 0.000 1.015 81 L CA -0.427 54.398 54.840 -0.026 0.000 0.831 81 L CB 0.729 42.616 42.059 -0.287 0.000 1.217 81 L HN 0.481 nan 8.230 nan 0.000 0.420 82 N N 4.135 122.867 118.700 0.054 0.000 2.483 82 N HA 0.387 5.128 4.740 0.002 0.000 0.264 82 N C -0.313 175.196 175.510 -0.003 0.000 1.197 82 N CA 0.170 53.273 53.050 0.088 0.000 0.927 82 N CB 1.449 39.980 38.487 0.073 0.000 1.065 82 N HN 0.519 nan 8.380 nan 0.000 0.461 83 V N -0.912 118.980 119.914 -0.037 0.000 3.167 83 V HA 0.803 4.924 4.120 0.002 0.000 0.310 83 V C -0.673 175.302 176.094 -0.199 0.000 1.207 83 V CA -1.042 61.191 62.300 -0.112 0.000 1.059 83 V CB 2.376 34.128 31.823 -0.119 0.000 1.079 83 V HN 0.736 nan 8.190 nan 0.000 0.446 84 K N 1.125 121.384 120.400 -0.234 0.000 2.532 84 K HA 0.785 5.106 4.320 0.002 0.000 0.265 84 K C -1.906 174.478 176.600 -0.360 0.000 0.948 84 K CA -0.958 55.140 56.287 -0.315 0.000 0.842 84 K CB 2.604 34.980 32.500 -0.206 0.000 1.392 84 K HN 0.719 nan 8.250 nan 0.000 0.436 85 L N 1.334 122.253 121.223 -0.507 0.000 2.346 85 L HA 0.600 4.941 4.340 0.002 0.000 0.274 85 L C -0.699 175.869 176.870 -0.504 0.000 1.007 85 L CA -0.873 53.552 54.840 -0.693 0.000 0.818 85 L CB 1.911 43.134 42.059 -1.394 0.000 1.284 85 L HN 0.738 nan 8.230 nan 0.000 0.424 86 K N 2.041 122.232 120.400 -0.349 0.000 2.565 86 K HA 0.600 4.921 4.320 0.002 0.000 0.251 86 K C -0.989 175.557 176.600 -0.091 0.000 0.956 86 K CA -0.530 55.693 56.287 -0.106 0.000 0.809 86 K CB 2.046 34.513 32.500 -0.056 0.000 1.267 86 K HN 0.698 nan 8.250 nan 0.000 0.438 87 A N 2.137 124.914 122.820 -0.070 0.000 2.511 87 A HA 0.074 4.396 4.320 0.002 0.000 0.242 87 A C 1.188 178.837 177.584 0.109 0.000 1.069 87 A CA 0.613 52.640 52.037 -0.015 0.000 0.763 87 A CB 0.108 19.060 19.000 -0.080 0.000 1.001 87 A HN 0.884 nan 8.150 nan 0.000 0.498 88 T N -0.899 113.754 114.554 0.164 0.000 3.072 88 T HA -0.082 4.269 4.350 0.002 0.000 0.266 88 T C 0.709 175.499 174.700 0.150 0.000 1.127 88 T CA 1.191 63.367 62.100 0.127 0.000 1.107 88 T CB -0.223 68.708 68.868 0.105 0.000 0.910 88 T HN 0.741 nan 8.240 nan 0.000 0.513 89 D N 0.573 121.116 120.400 0.239 0.000 2.340 89 D HA 0.229 4.871 4.640 0.002 0.000 0.217 89 D C 1.623 178.043 176.300 0.200 0.000 1.081 89 D CA 0.393 54.531 54.000 0.231 0.000 0.842 89 D CB -0.611 40.388 40.800 0.331 0.000 0.934 89 D HN 0.532 nan 8.370 nan 0.000 0.511 90 G N 0.608 109.511 108.800 0.172 0.000 2.179 90 G HA2 -0.317 3.645 3.960 0.002 0.000 0.260 90 G HA3 -0.317 3.645 3.960 0.002 0.000 0.260 90 G C 0.468 175.454 174.900 0.143 0.000 0.977 90 G CA 0.506 45.684 45.100 0.131 0.000 0.641 90 G HN 0.818 nan 8.290 nan 0.000 0.533 91 S N -0.377 115.446 115.700 0.206 0.000 2.576 91 S HA 0.559 5.031 4.470 0.002 0.000 0.272 91 S C 0.487 175.203 174.600 0.193 0.000 1.352 91 S CA 0.658 58.955 58.200 0.162 0.000 1.021 91 S CB 1.804 65.093 63.200 0.148 0.000 0.887 91 S HN 1.500 nan 8.310 nan 0.000 0.542 92 S N 1.523 117.230 115.700 0.012 0.000 2.475 92 S HA 0.571 5.042 4.470 0.002 0.000 0.281 92 S C -1.509 172.949 174.600 -0.237 0.000 1.198 92 S CA -0.675 57.501 58.200 -0.041 0.000 1.063 92 S CB -0.403 62.729 63.200 -0.113 0.000 0.972 92 S HN 0.644 nan 8.310 nan 0.000 0.486 93 W N 1.632 122.691 121.300 -0.400 0.000 3.031 93 W HA 0.499 5.160 4.660 0.002 0.000 0.337 93 W C -0.489 175.662 176.519 -0.613 0.000 1.187 93 W CA -0.589 56.339 57.345 -0.695 0.000 1.166 93 W CB 1.577 30.323 29.460 -1.191 0.000 1.437 93 W HN 0.394 nan 8.180 nan 0.000 0.551 94 T N 1.650 115.815 114.554 -0.649 0.000 2.829 94 T HA 0.353 4.705 4.350 0.002 0.000 0.280 94 T C -1.793 172.670 174.700 -0.396 0.000 0.999 94 T CA -0.481 61.264 62.100 -0.592 0.000 0.983 94 T CB 0.975 69.216 68.868 -1.045 0.000 0.968 94 T HN 0.268 nan 8.240 nan 0.000 0.446 95 Y N 1.475 121.709 120.300 -0.111 0.000 2.341 95 Y HA 0.646 5.197 4.550 0.002 0.000 0.337 95 Y C 0.059 175.945 175.900 -0.022 0.000 1.014 95 Y CA -0.172 57.956 58.100 0.048 0.000 1.111 95 Y CB 1.194 39.742 38.460 0.146 0.000 1.194 95 Y HN 0.857 nan 8.280 nan 0.000 0.462 96 G N 3.224 111.376 108.800 -1.080 0.000 2.752 96 G HA2 0.258 4.219 3.960 0.002 0.000 0.298 96 G HA3 0.258 4.219 3.960 0.002 0.000 0.298 96 G C -1.388 173.101 174.900 -0.684 0.000 1.434 96 G CA -1.153 43.462 45.100 -0.809 0.000 1.004 96 G HN 0.765 nan 8.290 nan 0.000 0.560 97 N N -0.235 118.207 118.700 -0.431 0.000 2.705 97 N HA -0.128 4.614 4.740 0.002 0.000 0.255 97 N C 1.556 176.745 175.510 -0.534 0.000 1.008 97 N CA 2.531 55.491 53.050 -0.150 0.000 0.742 97 N CB -0.720 37.778 38.487 0.019 0.000 0.906 97 N HN 2.215 nan 8.380 nan 0.000 0.541 98 G N -3.090 105.228 108.800 -0.804 0.000 2.184 98 G HA2 -0.302 3.659 3.960 0.002 0.000 0.264 98 G HA3 -0.302 3.659 3.960 0.002 0.000 0.264 98 G C 0.049 174.634 174.900 -0.524 0.000 0.975 98 G CA 0.377 44.758 45.100 -1.198 0.000 0.642 98 G HN 0.582 nan 8.290 nan 0.000 0.536 99 V N 0.330 120.029 119.914 -0.358 0.000 2.495 99 V HA 0.691 4.813 4.120 0.002 0.000 0.298 99 V C -0.471 175.708 176.094 0.142 0.000 1.031 99 V CA -0.801 61.448 62.300 -0.086 0.000 0.871 99 V CB 1.908 33.751 31.823 0.034 0.000 0.988 99 V HN 0.348 nan 8.190 nan 0.000 0.432 100 F N 7.231 127.267 119.950 0.143 0.000 2.403 100 F HA 0.725 5.254 4.527 0.002 0.000 0.355 100 F C -0.760 175.273 175.800 0.388 0.000 1.119 100 F CA -0.663 57.470 58.000 0.221 0.000 1.007 100 F CB 0.810 39.911 39.000 0.167 0.000 1.194 100 F HN 0.614 nan 8.300 nan 0.000 0.443 101 Y N 3.259 123.453 120.300 -0.176 0.000 2.512 101 Y HA 0.528 5.080 4.550 0.002 0.000 0.348 101 Y C -1.187 174.300 175.900 -0.688 0.000 0.990 101 Y CA -1.806 56.120 58.100 -0.290 0.000 1.033 101 Y CB 0.906 39.131 38.460 -0.392 0.000 1.259 101 Y HN 0.466 nan 8.280 nan 0.000 0.461 102 K N 1.449 121.229 120.400 -1.034 0.000 2.249 102 K HA 0.248 4.570 4.320 0.002 0.000 0.280 102 K C 0.372 176.504 176.600 -0.780 0.000 1.033 102 K CA 0.043 55.343 56.287 -1.645 0.000 0.946 102 K CB 1.134 32.468 32.500 -1.945 0.000 1.005 102 K HN 1.000 nan 8.250 nan 0.000 0.469 103 T N 2.616 116.753 114.554 -0.695 0.000 2.737 103 T HA -0.104 4.247 4.350 0.002 0.000 0.265 103 T C -0.110 174.427 174.700 -0.272 0.000 1.038 103 T CA 1.212 63.085 62.100 -0.377 0.000 1.144 103 T CB -0.015 68.665 68.868 -0.314 0.000 0.866 103 T HN 0.597 nan 8.240 nan 0.000 0.434 104 E N 1.278 121.285 120.200 -0.321 0.000 2.229 104 E HA 0.437 4.789 4.350 0.002 0.000 0.283 104 E C 0.402 176.874 176.600 -0.212 0.000 1.030 104 E CA -0.585 55.687 56.400 -0.213 0.000 0.836 104 E CB 1.225 30.820 29.700 -0.176 0.000 1.068 104 E HN 0.358 nan 8.360 nan 0.000 0.401 105 G N 1.794 110.520 108.800 -0.123 0.000 2.684 105 G HA2 0.472 4.434 3.960 0.002 0.000 0.255 105 G HA3 0.472 4.434 3.960 0.002 0.000 0.255 105 G C 0.315 175.175 174.900 -0.067 0.000 1.219 105 G CA 0.295 45.341 45.100 -0.090 0.000 0.901 105 G HN 0.733 nan 8.290 nan 0.000 0.548 106 G N -0.392 108.384 108.800 -0.041 0.000 2.592 106 G HA2 -0.098 3.864 3.960 0.002 0.000 0.684 106 G HA3 -0.098 3.864 3.960 0.002 0.000 0.684 106 G C -0.437 174.493 174.900 0.050 0.000 1.291 106 G CA -0.477 44.621 45.100 -0.003 0.000 0.891 106 G HN 0.855 nan 8.290 nan 0.000 0.544 107 N N -0.731 118.016 118.700 0.079 0.000 2.482 107 N HA 0.564 5.305 4.740 0.002 0.000 0.260 107 N C -0.455 175.209 175.510 0.257 0.000 1.236 107 N CA 0.702 53.833 53.050 0.135 0.000 0.938 107 N CB 1.129 39.668 38.487 0.086 0.000 1.128 107 N HN 0.833 nan 8.380 nan 0.000 0.448 108 W N -0.529 120.798 121.300 0.045 0.000 3.645 108 W HA 0.493 5.155 4.660 0.003 0.000 0.285 108 W C -1.249 175.324 176.519 0.091 0.000 1.266 108 W CA -0.718 56.670 57.345 0.073 0.000 1.212 108 W CB 0.959 30.478 29.460 0.098 0.000 1.306 108 W HN 0.501 nan 8.180 nan 0.000 0.552 109 G N 2.120 110.519 108.800 -0.668 0.000 2.643 109 G HA2 0.722 4.684 3.960 0.002 0.000 0.305 109 G HA3 0.722 4.684 3.960 0.002 0.000 0.305 109 G C -0.719 173.373 174.900 -1.346 0.000 1.387 109 G CA 0.030 44.676 45.100 -0.756 0.000 0.982 109 G HN 1.271 nan 8.290 nan 0.000 0.501 110 G N 0.559 108.581 108.800 -1.297 0.000 2.510 110 G HA2 0.566 4.528 3.960 0.002 0.000 0.277 110 G HA3 0.566 4.528 3.960 0.002 0.000 0.277 110 G C -1.911 172.650 174.900 -0.564 0.000 1.223 110 G CA -0.696 43.863 45.100 -0.902 0.000 0.887 110 G HN 0.797 nan 8.290 nan 0.000 0.485 111 H N -1.986 117.086 119.070 0.003 0.000 2.851 111 H HA 0.665 5.223 4.556 0.002 0.000 0.372 111 H C -0.956 174.450 175.328 0.129 0.000 1.158 111 H CA -0.519 55.570 56.048 0.068 0.000 1.159 111 H CB 2.471 32.239 29.762 0.009 0.000 1.757 111 H HN 0.353 nan 8.280 nan 0.000 0.546 112 V N 2.034 122.026 119.914 0.131 0.000 2.409 112 V HA 0.527 4.649 4.120 0.002 0.000 0.291 112 V C 0.626 176.684 176.094 -0.060 0.000 1.020 112 V CA -0.717 61.565 62.300 -0.031 0.000 0.848 112 V CB 1.620 33.342 31.823 -0.168 0.000 0.990 112 V HN 0.963 nan 8.190 nan 0.000 0.430 113 G N 4.592 113.340 108.800 -0.087 0.000 2.415 113 G HA2 0.639 4.601 3.960 0.002 0.000 0.269 113 G HA3 0.639 4.601 3.960 0.002 0.000 0.269 113 G C -0.738 174.061 174.900 -0.168 0.000 1.209 113 G CA -0.353 44.689 45.100 -0.096 0.000 0.835 113 G HN 0.619 nan 8.290 nan 0.000 0.534 114 I N 1.619 122.105 120.570 -0.140 0.000 2.406 114 I HA 0.416 4.588 4.170 0.002 0.000 0.290 114 I C 0.240 176.282 176.117 -0.125 0.000 0.999 114 I CA -0.377 60.825 61.300 -0.162 0.000 1.124 114 I CB 2.099 40.016 38.000 -0.137 0.000 1.289 114 I HN 0.575 nan 8.210 nan 0.000 0.441 115 S N 4.332 119.951 115.700 -0.134 0.000 2.627 115 S HA 0.650 5.121 4.470 0.002 0.000 0.283 115 S C -0.600 173.938 174.600 -0.104 0.000 1.127 115 S CA -0.945 57.192 58.200 -0.104 0.000 0.863 115 S CB 1.712 64.858 63.200 -0.090 0.000 1.121 115 S HN 0.207 nan 8.310 nan 0.000 0.479 116 V N 2.088 121.949 119.914 -0.088 0.000 2.599 116 V HA 0.175 4.296 4.120 0.002 0.000 0.300 116 V C 0.040 176.091 176.094 -0.072 0.000 1.034 116 V CA 0.305 62.555 62.300 -0.082 0.000 1.115 116 V CB 0.314 32.090 31.823 -0.078 0.000 0.934 116 V HN 0.961 nan 8.190 nan 0.000 0.485 117 D N 4.118 124.479 120.400 -0.065 0.000 2.473 117 D HA 0.535 5.176 4.640 0.002 0.000 0.226 117 D C 0.218 176.499 176.300 -0.032 0.000 1.089 117 D CA 0.944 54.913 54.000 -0.052 0.000 0.883 117 D CB 0.495 41.258 40.800 -0.060 0.000 1.029 117 D HN 1.025 nan 8.370 nan 0.000 0.517 118 G N 3.036 111.818 108.800 -0.030 0.000 2.719 118 G HA2 -0.197 3.764 3.960 0.002 0.000 0.686 118 G HA3 -0.197 3.764 3.960 0.002 0.000 0.686 118 G C -0.429 174.454 174.900 -0.028 0.000 1.201 118 G CA -1.105 43.982 45.100 -0.022 0.000 0.768 118 G HN 0.501 nan 8.290 nan 0.000 0.629 119 N N 0.973 119.659 118.700 -0.024 0.000 2.440 119 N HA 0.230 4.971 4.740 0.002 0.000 0.265 119 N C 0.743 176.236 175.510 -0.030 0.000 1.239 119 N CA 0.582 53.616 53.050 -0.028 0.000 0.909 119 N CB 0.880 39.354 38.487 -0.021 0.000 1.066 119 N HN 0.673 nan 8.380 nan 0.000 0.474 120 Q N 0.061 119.837 119.800 -0.040 0.000 2.366 120 Q HA 0.081 4.423 4.340 0.002 0.000 0.356 120 Q C 0.482 176.453 176.000 -0.048 0.000 0.866 120 Q CA -0.147 55.630 55.803 -0.044 0.000 1.109 120 Q CB 0.331 29.034 28.738 -0.060 0.000 1.361 120 Q HN 0.670 nan 8.270 nan 0.000 0.404 121 T N -3.453 111.079 114.554 -0.036 0.000 3.160 121 T HA -0.037 4.314 4.350 0.002 0.000 0.257 121 T C 0.795 175.482 174.700 -0.022 0.000 1.147 121 T CA 0.646 62.727 62.100 -0.032 0.000 1.064 121 T CB 0.112 68.965 68.868 -0.025 0.000 0.949 121 T HN 0.104 nan 8.240 nan 0.000 0.526 122 D N 0.801 121.190 120.400 -0.017 0.000 2.339 122 D HA 0.102 4.743 4.640 0.002 0.000 0.217 122 D C 0.460 176.761 176.300 0.003 0.000 1.050 122 D CA 0.124 54.120 54.000 -0.007 0.000 0.856 122 D CB 0.225 41.022 40.800 -0.005 0.000 0.922 122 D HN 0.328 nan 8.370 nan 0.000 0.518 123 K N 2.416 122.814 120.400 -0.004 0.000 2.382 123 K HA 0.165 4.486 4.320 0.002 0.000 0.275 123 K C -2.125 174.513 176.600 0.064 0.000 1.009 123 K CA -1.451 54.852 56.287 0.027 0.000 0.970 123 K CB 0.290 32.776 32.500 -0.024 0.000 0.934 123 K HN 0.059 nan 8.250 nan 0.000 0.479 124 P HA 0.030 nan 4.420 nan 0.000 0.274 124 P C -0.223 177.184 177.300 0.178 0.000 1.246 124 P CA -0.337 62.830 63.100 0.112 0.000 0.795 124 P CB 0.207 31.955 31.700 0.080 0.000 1.006 125 T N -1.996 112.624 114.554 0.111 0.000 2.856 125 T HA 0.518 4.870 4.350 0.002 0.000 0.306 125 T C 0.625 175.395 174.700 0.117 0.000 1.062 125 T CA 0.435 62.607 62.100 0.120 0.000 1.083 125 T CB -0.087 68.816 68.868 0.058 0.000 0.984 125 T HN 0.895 nan 8.240 nan 0.000 0.542 126 G N 0.252 109.129 108.800 0.127 0.000 2.347 126 G HA2 0.148 4.109 3.960 0.002 0.000 0.341 126 G HA3 0.148 4.109 3.960 0.002 0.000 0.341 126 G C -1.340 173.609 174.900 0.080 0.000 1.287 126 G CA -0.655 44.463 45.100 0.031 0.000 0.984 126 G HN 1.007 nan 8.290 nan 0.000 0.526 127 E N -0.105 120.073 120.200 -0.038 0.000 2.130 127 E HA 0.575 4.926 4.350 0.002 0.000 0.284 127 E C -1.036 175.527 176.600 -0.062 0.000 1.018 127 E CA -0.556 55.854 56.400 0.018 0.000 0.817 127 E CB 0.536 30.228 29.700 -0.013 0.000 1.078 127 E HN 0.408 nan 8.360 nan 0.000 0.396 128 Y N 2.207 122.499 120.300 -0.013 0.000 2.387 128 Y HA 0.351 4.902 4.550 0.002 0.000 0.336 128 Y C 0.207 176.107 175.900 0.000 0.000 1.067 128 Y CA -0.698 57.399 58.100 -0.005 0.000 1.114 128 Y CB 2.313 40.774 38.460 0.001 0.000 1.208 128 Y HN 0.342 nan 8.280 nan 0.000 0.458 129 T N 4.224 118.863 114.554 0.141 0.000 2.876 129 T HA 0.542 4.893 4.350 0.002 0.000 0.289 129 T C -1.744 173.010 174.700 0.089 0.000 1.014 129 T CA -0.643 61.508 62.100 0.086 0.000 0.986 129 T CB 1.625 70.519 68.868 0.043 0.000 1.021 129 T HN 0.371 nan 8.240 nan 0.000 0.458 130 L N 3.096 124.353 121.223 0.057 0.000 2.409 130 L HA 0.585 4.926 4.340 0.002 0.000 0.272 130 L C -1.220 175.664 176.870 0.023 0.000 0.980 130 L CA -0.446 54.416 54.840 0.037 0.000 0.826 130 L CB 1.593 43.656 42.059 0.006 0.000 1.268 130 L HN 0.490 nan 8.230 nan 0.000 0.407 131 N N 5.894 124.610 118.700 0.028 0.000 2.408 131 N HA 0.555 5.297 4.740 0.002 0.000 0.280 131 N C -1.433 174.087 175.510 0.017 0.000 1.002 131 N CA -0.290 52.777 53.050 0.028 0.000 0.907 131 N CB 2.192 40.703 38.487 0.040 0.000 1.161 131 N HN 0.564 nan 8.380 nan 0.000 0.488 132 L N 1.726 122.959 121.223 0.016 0.000 2.356 132 L HA 0.438 4.779 4.340 0.002 0.000 0.277 132 L C -0.033 176.868 176.870 0.051 0.000 0.996 132 L CA -0.518 54.330 54.840 0.013 0.000 0.822 132 L CB 2.065 44.125 42.059 0.002 0.000 1.256 132 L HN 0.295 nan 8.230 nan 0.000 0.413 133 T N 1.348 115.938 114.554 0.059 0.000 2.823 133 T HA 0.487 4.839 4.350 0.002 0.000 0.279 133 T C 0.325 175.174 174.700 0.248 0.000 0.998 133 T CA -0.548 61.633 62.100 0.134 0.000 0.994 133 T CB 1.789 70.742 68.868 0.142 0.000 0.960 133 T HN 0.687 nan 8.240 nan 0.000 0.448 134 G N 0.683 109.645 108.800 0.270 0.000 2.467 134 G HA2 0.608 4.569 3.960 0.002 0.000 0.257 134 G HA3 0.608 4.569 3.960 0.002 0.000 0.257 134 G C 0.151 175.287 174.900 0.394 0.000 1.227 134 G CA 0.013 45.312 45.100 0.332 0.000 0.835 134 G HN 1.015 nan 8.290 nan 0.000 0.556 135 G N -0.237 108.793 108.800 0.384 0.000 2.435 135 G HA2 0.627 4.589 3.960 0.002 0.000 0.296 135 G HA3 0.627 4.589 3.960 0.002 0.000 0.296 135 G C -1.520 173.445 174.900 0.109 0.000 1.240 135 G CA -0.182 44.906 45.100 -0.021 0.000 0.872 135 G HN 1.334 nan 8.290 nan 0.000 0.480 136 Y N -2.332 117.849 120.300 -0.197 0.000 2.615 136 Y HA 0.801 5.352 4.550 0.002 0.000 0.341 136 Y C -1.122 174.777 175.900 -0.002 0.000 1.089 136 Y CA -2.117 55.979 58.100 -0.007 0.000 1.049 136 Y CB 1.822 40.267 38.460 -0.024 0.000 1.296 136 Y HN 0.717 nan 8.280 nan 0.000 0.470 137 W N 4.162 125.530 121.300 0.113 0.000 2.478 137 W HA 0.579 5.240 4.660 0.002 0.000 0.318 137 W C -1.204 175.313 176.519 -0.005 0.000 1.062 137 W CA -0.380 56.932 57.345 -0.055 0.000 1.210 137 W CB 2.357 31.679 29.460 -0.230 0.000 1.325 137 W HN 0.951 nan 8.180 nan 0.000 0.496 138 T N 0.000 114.228 114.554 -0.543 0.000 3.816 138 T HA 0.000 4.351 4.350 0.002 0.000 0.228 138 T CA 0.000 61.852 62.100 -0.413 0.000 1.349 138 T CB 0.000 68.705 68.868 -0.271 0.000 0.612 138 T HN 0.000 nan 8.240 nan 0.000 0.658