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 2g77_1_B DATA FIRST_RESID 30 DATA SEQUENCE RSRIFKIIVI GDSNVGKTCL TYRFCAGRFP DRTEATIGVD FRERAVDIDG DATA SEQUENCE ERIKIQLWDT AGQERFRKSM VQHYYRNVHA VVFVYDXTNX ASFHSLPAWI DATA SEQUENCE EECKQHLLAN DIPRILVGNK CDLRSAIQVP TDLAQKFADT HSXPLFETSA DATA SEQUENCE KNPNDNDHVE AIFXTLAHKL KSH 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 30 R HA 0.000 nan 4.340 nan 0.000 0.208 30 R C 0.000 176.288 176.300 -0.020 0.000 0.893 30 R CA 0.000 56.091 56.100 -0.015 0.000 0.921 30 R CB 0.000 30.290 30.300 -0.016 0.000 0.687 31 S N 2.078 117.763 115.700 -0.025 0.000 2.565 31 S HA 0.608 5.081 4.470 0.005 0.000 0.290 31 S C 0.076 174.626 174.600 -0.084 0.000 1.150 31 S CA -0.730 57.449 58.200 -0.035 0.000 1.058 31 S CB 1.006 64.195 63.200 -0.017 0.000 1.032 31 S HN 0.579 nan 8.310 nan 0.000 0.510 32 R N 1.477 121.902 120.500 -0.125 0.000 2.537 32 R HA 0.304 4.647 4.340 0.005 0.000 0.280 32 R C -0.656 175.409 176.300 -0.392 0.000 1.058 32 R CA 0.225 56.139 56.100 -0.310 0.000 1.057 32 R CB 0.192 30.264 30.300 -0.380 0.000 0.973 32 R HN 0.498 nan 8.270 nan 0.000 0.438 33 I N 3.416 123.690 120.570 -0.494 0.000 2.404 33 I HA 0.298 4.471 4.170 0.005 0.000 0.293 33 I C -0.680 175.081 176.117 -0.595 0.000 0.992 33 I CA -0.458 60.651 61.300 -0.319 0.000 1.149 33 I CB 1.172 39.131 38.000 -0.068 0.000 1.315 33 I HN 0.354 nan 8.210 nan 0.000 0.446 34 F N 4.979 124.898 119.950 -0.051 0.000 2.467 34 F HA 0.411 4.941 4.527 0.004 0.000 0.336 34 F C 0.254 176.202 175.800 0.246 0.000 1.123 34 F CA -0.816 57.133 58.000 -0.085 0.000 0.964 34 F CB 1.578 40.499 39.000 -0.130 0.000 1.136 34 F HN 0.298 nan 8.300 nan 0.000 0.447 35 K N 5.427 126.272 120.400 0.741 0.000 2.262 35 K HA 0.550 4.873 4.320 0.005 0.000 0.282 35 K C -1.135 175.729 176.600 0.439 0.000 1.066 35 K CA -0.119 56.514 56.287 0.577 0.000 0.901 35 K CB 0.397 33.173 32.500 0.460 0.000 1.089 35 K HN 0.680 nan 8.250 nan 0.000 0.476 36 I N 7.133 127.937 120.570 0.390 0.000 2.406 36 I HA 0.310 4.483 4.170 0.005 0.000 0.290 36 I C 0.025 176.298 176.117 0.261 0.000 0.999 36 I CA -1.246 60.211 61.300 0.261 0.000 1.124 36 I CB 1.568 39.693 38.000 0.207 0.000 1.289 36 I HN 0.585 nan 8.210 nan 0.000 0.441 37 I N 4.361 125.011 120.570 0.133 0.000 2.392 37 I HA 0.606 4.779 4.170 0.005 0.000 0.295 37 I C -0.666 175.437 176.117 -0.024 0.000 0.985 37 I CA -0.824 60.516 61.300 0.067 0.000 1.221 37 I CB 1.755 39.694 38.000 -0.100 0.000 1.366 37 I HN 0.140 nan 8.210 nan 0.000 0.467 38 V N 7.128 127.031 119.914 -0.018 0.000 2.347 38 V HA 0.523 4.646 4.120 0.005 0.000 0.280 38 V C 0.150 176.147 176.094 -0.161 0.000 1.021 38 V CA -0.446 61.812 62.300 -0.069 0.000 0.847 38 V CB 0.886 32.699 31.823 -0.016 0.000 0.990 38 V HN 0.762 nan 8.190 nan 0.000 0.444 39 I N 1.778 122.180 120.570 -0.280 0.000 2.892 39 I HA 1.119 5.292 4.170 0.005 0.000 0.306 39 I C 0.170 175.851 176.117 -0.728 0.000 1.078 39 I CA -0.653 60.344 61.300 -0.505 0.000 1.032 39 I CB 2.493 40.244 38.000 -0.416 0.000 1.229 39 I HN 0.813 nan 8.210 nan 0.000 0.435 40 G N 2.322 110.298 108.800 -1.374 0.000 2.359 40 G HA2 0.091 4.054 3.960 0.005 0.000 0.314 40 G HA3 0.091 4.054 3.960 0.005 0.000 0.314 40 G C -1.840 172.840 174.900 -0.366 0.000 1.364 40 G CA -0.954 43.501 45.100 -1.074 0.000 0.978 40 G HN 0.748 nan 8.290 nan 0.000 0.615 41 D N 0.130 120.602 120.400 0.121 0.000 2.390 41 D HA 0.395 5.038 4.640 0.005 0.000 0.236 41 D C 1.200 177.604 176.300 0.173 0.000 1.189 41 D CA 0.793 54.992 54.000 0.330 0.000 0.887 41 D CB 1.132 42.117 40.800 0.309 0.000 1.198 41 D HN 0.557 nan 8.370 nan 0.000 0.444 42 S N 1.338 117.149 115.700 0.186 0.000 2.573 42 S HA -0.113 4.359 4.470 0.005 0.000 0.297 42 S C 0.896 175.536 174.600 0.066 0.000 1.280 42 S CA 0.386 58.647 58.200 0.101 0.000 1.061 42 S CB -0.189 63.071 63.200 0.100 0.000 0.812 42 S HN 0.613 nan 8.310 nan 0.000 0.500 43 N N 1.070 119.787 118.700 0.027 0.000 2.979 43 N HA -0.177 4.566 4.740 0.005 0.000 0.234 43 N C 0.527 176.049 175.510 0.020 0.000 0.938 43 N CA 1.331 54.393 53.050 0.019 0.000 0.961 43 N CB -1.869 36.636 38.487 0.030 0.000 1.089 43 N HN 0.764 nan 8.380 nan 0.000 0.576 44 V N -3.647 116.278 119.914 0.018 0.000 3.129 44 V HA 0.561 4.684 4.120 0.005 0.000 0.259 44 V C 1.563 177.647 176.094 -0.017 0.000 1.116 44 V CA 1.503 63.811 62.300 0.013 0.000 1.127 44 V CB 0.135 31.974 31.823 0.028 0.000 0.742 44 V HN 0.824 nan 8.190 nan 0.000 0.474 45 G N 0.458 109.241 108.800 -0.029 0.000 2.155 45 G HA2 -0.178 3.784 3.960 0.005 0.000 0.135 45 G HA3 -0.178 3.784 3.960 0.005 0.000 0.135 45 G C 0.425 175.276 174.900 -0.083 0.000 1.023 45 G CA 0.192 45.269 45.100 -0.038 0.000 0.688 45 G HN 0.483 nan 8.290 nan 0.000 0.499 46 K N -0.327 120.016 120.400 -0.095 0.000 2.063 46 K HA -0.064 4.259 4.320 0.005 0.000 0.208 46 K C 2.461 178.969 176.600 -0.154 0.000 1.048 46 K CA 1.847 58.060 56.287 -0.124 0.000 0.928 46 K CB -0.205 32.224 32.500 -0.119 0.000 0.713 46 K HN 0.313 nan 8.250 nan 0.000 0.442 47 T N 0.860 115.325 114.554 -0.148 0.000 2.812 47 T HA -0.109 4.244 4.350 0.005 0.000 0.264 47 T C 2.192 176.780 174.700 -0.186 0.000 1.042 47 T CA 1.055 63.051 62.100 -0.173 0.000 1.140 47 T CB -0.352 68.403 68.868 -0.189 0.000 0.870 47 T HN 0.296 nan 8.240 nan 0.000 0.445 48 C N 1.166 120.353 119.300 -0.187 0.000 2.413 48 C HA 0.013 4.475 4.460 0.005 0.000 0.276 48 C C 2.666 177.581 174.990 -0.124 0.000 1.236 48 C CA 0.256 59.177 59.018 -0.161 0.000 1.735 48 C CB -1.389 26.324 27.740 -0.044 0.000 2.031 48 C HN 0.501 nan 8.230 nan 0.000 0.474 49 L N 0.868 121.960 121.223 -0.219 0.000 2.012 49 L HA -0.185 4.158 4.340 0.005 0.000 0.210 49 L C 2.988 179.348 176.870 -0.851 0.000 1.073 49 L CA 2.543 57.081 54.840 -0.504 0.000 0.748 49 L CB -0.901 40.864 42.059 -0.490 0.000 0.891 49 L HN 0.576 nan 8.230 nan 0.000 0.431 50 T N -3.031 111.189 114.554 -0.557 0.000 2.915 50 T HA -0.269 4.084 4.350 0.005 0.000 0.269 50 T C 1.825 176.359 174.700 -0.275 0.000 1.071 50 T CA 0.940 62.776 62.100 -0.440 0.000 1.132 50 T CB -0.466 68.284 68.868 -0.197 0.000 0.878 50 T HN 0.352 nan 8.240 nan 0.000 0.479 51 Y N 2.083 122.184 120.300 -0.333 0.000 2.224 51 Y HA 0.072 4.625 4.550 0.005 0.000 0.289 51 Y C 2.606 178.370 175.900 -0.227 0.000 1.146 51 Y CA 0.990 58.937 58.100 -0.256 0.000 1.182 51 Y CB -0.184 38.131 38.460 -0.241 0.000 0.983 51 Y HN 0.102 nan 8.280 nan 0.000 0.524 52 R N -0.801 119.554 120.500 -0.242 0.000 2.062 52 R HA -0.157 4.186 4.340 0.005 0.000 0.231 52 R C 2.089 178.263 176.300 -0.209 0.000 1.136 52 R CA 1.481 57.444 56.100 -0.228 0.000 0.948 52 R CB -1.303 28.896 30.300 -0.167 0.000 0.845 52 R HN 0.329 nan 8.270 nan 0.000 0.430 53 F N 0.299 120.009 119.950 -0.401 0.000 2.147 53 F HA -0.255 4.275 4.527 0.006 0.000 0.301 53 F C 2.505 177.899 175.800 -0.676 0.000 1.084 53 F CA 0.462 57.971 58.000 -0.818 0.000 1.268 53 F CB -1.129 37.103 39.000 -1.279 0.000 1.009 53 F HN 0.041 nan 8.300 nan 0.000 0.486 54 C N -1.498 117.613 119.300 -0.316 0.000 2.791 54 C HA 0.590 5.053 4.460 0.005 0.000 0.288 54 C C 2.162 176.974 174.990 -0.297 0.000 1.271 54 C CA 0.583 59.431 59.018 -0.285 0.000 1.726 54 C CB -0.788 26.794 27.740 -0.263 0.000 2.145 54 C HN 0.423 nan 8.230 nan 0.000 0.572 55 A N -1.041 121.533 122.820 -0.409 0.000 2.716 55 A HA 0.513 4.836 4.320 0.005 0.000 0.252 55 A C 1.434 178.821 177.584 -0.327 0.000 1.144 55 A CA 0.973 52.746 52.037 -0.441 0.000 0.995 55 A CB -0.601 17.897 19.000 -0.836 0.000 1.252 55 A HN 0.939 nan 8.150 nan 0.000 0.593 56 G N 0.191 108.850 108.800 -0.235 0.000 2.219 56 G HA2 -0.325 3.638 3.960 0.005 0.000 0.271 56 G HA3 -0.325 3.638 3.960 0.005 0.000 0.271 56 G C 0.418 175.254 174.900 -0.107 0.000 0.991 56 G CA 1.208 46.233 45.100 -0.124 0.000 0.685 56 G HN 0.692 nan 8.290 nan 0.000 0.531 57 R N -1.236 119.145 120.500 -0.197 0.000 2.732 57 R HA 0.624 4.967 4.340 0.005 0.000 0.278 57 R C -0.838 175.555 176.300 0.155 0.000 0.976 57 R CA -0.964 55.114 56.100 -0.036 0.000 0.963 57 R CB 1.146 31.435 30.300 -0.020 0.000 1.150 57 R HN 0.116 nan 8.270 nan 0.000 0.478 58 F N 4.422 124.422 119.950 0.083 0.000 2.391 58 F HA 0.365 4.895 4.527 0.004 0.000 0.359 58 F C -1.915 173.955 175.800 0.116 0.000 1.122 58 F CA -2.651 55.407 58.000 0.097 0.000 1.120 58 F CB 1.044 40.052 39.000 0.012 0.000 1.142 58 F HN 0.279 nan 8.300 nan 0.000 0.483 59 P HA 0.133 nan 4.420 nan 0.000 0.284 59 P C -0.402 176.429 177.300 -0.782 0.000 1.343 59 P CA -0.181 62.548 63.100 -0.618 0.000 0.826 59 P CB 0.877 32.058 31.700 -0.865 0.000 0.956 60 D N 3.337 123.499 120.400 -0.398 0.000 2.349 60 D HA -0.063 4.580 4.640 0.005 0.000 0.224 60 D C 0.164 176.357 176.300 -0.178 0.000 1.029 60 D CA 0.151 54.014 54.000 -0.228 0.000 0.879 60 D CB 0.183 41.020 40.800 0.062 0.000 0.906 60 D HN 0.336 nan 8.370 nan 0.000 0.528 61 R N 0.782 121.144 120.500 -0.230 0.000 2.629 61 R HA 0.205 4.548 4.340 0.005 0.000 0.277 61 R C -0.312 175.858 176.300 -0.216 0.000 1.637 61 R CA -0.309 55.688 56.100 -0.173 0.000 1.663 61 R CB 1.111 31.336 30.300 -0.125 0.000 1.228 61 R HN 0.106 nan 8.270 nan 0.000 0.632 62 T N -2.006 112.403 114.554 -0.242 0.000 2.868 62 T HA 0.273 4.625 4.350 0.005 0.000 0.292 62 T C 0.394 174.998 174.700 -0.160 0.000 1.028 62 T CA -0.590 61.369 62.100 -0.235 0.000 1.059 62 T CB 1.721 70.439 68.868 -0.250 0.000 0.991 62 T HN 0.240 nan 8.240 nan 0.000 0.531 63 E N -0.004 120.107 120.200 -0.150 0.000 2.232 63 E HA 0.549 4.902 4.350 0.005 0.000 0.265 63 E C -0.238 176.299 176.600 -0.105 0.000 1.001 63 E CA -1.247 55.086 56.400 -0.111 0.000 0.870 63 E CB 1.443 31.082 29.700 -0.102 0.000 1.175 63 E HN 0.886 nan 8.360 nan 0.000 0.407 64 A N 1.573 124.345 122.820 -0.081 0.000 2.492 64 A HA 0.133 4.456 4.320 0.005 0.000 0.254 64 A C 0.065 177.590 177.584 -0.098 0.000 1.091 64 A CA -0.094 51.897 52.037 -0.077 0.000 0.768 64 A CB -0.148 18.821 19.000 -0.052 0.000 1.028 64 A HN 0.488 nan 8.150 nan 0.000 0.498 65 T N 3.708 118.190 114.554 -0.119 0.000 2.916 65 T HA 0.341 4.694 4.350 0.005 0.000 0.303 65 T C 0.155 174.744 174.700 -0.184 0.000 1.025 65 T CA 0.384 62.395 62.100 -0.149 0.000 1.142 65 T CB 0.090 68.859 68.868 -0.166 0.000 0.947 65 T HN 0.366 nan 8.240 nan 0.000 0.544 66 I N 3.110 123.569 120.570 -0.184 0.000 2.418 66 I HA 0.482 4.655 4.170 0.005 0.000 0.287 66 I C 1.113 177.077 176.117 -0.255 0.000 1.008 66 I CA 0.012 61.193 61.300 -0.199 0.000 1.104 66 I CB 0.374 38.319 38.000 -0.091 0.000 1.264 66 I HN 0.938 nan 8.210 nan 0.000 0.438 67 G N 6.280 114.781 108.800 -0.498 0.000 2.514 67 G HA2 -0.161 3.801 3.960 0.005 0.000 0.265 67 G HA3 -0.161 3.801 3.960 0.005 0.000 0.265 67 G C -0.651 173.926 174.900 -0.538 0.000 1.150 67 G CA -0.174 44.661 45.100 -0.442 0.000 0.959 67 G HN 0.570 nan 8.290 nan 0.000 0.556 68 V N 1.408 121.161 119.914 -0.268 0.000 2.488 68 V HA 0.477 4.600 4.120 0.005 0.000 0.293 68 V C -1.008 175.084 176.094 -0.003 0.000 1.027 68 V CA -0.711 61.469 62.300 -0.200 0.000 0.862 68 V CB 1.580 33.164 31.823 -0.397 0.000 1.008 68 V HN 0.674 nan 8.190 nan 0.000 0.428 69 D N 3.202 123.571 120.400 -0.051 0.000 2.345 69 D HA 0.399 5.042 4.640 0.005 0.000 0.247 69 D C -0.615 175.618 176.300 -0.112 0.000 1.108 69 D CA 0.290 54.254 54.000 -0.060 0.000 0.894 69 D CB 1.329 42.067 40.800 -0.104 0.000 1.203 69 D HN 0.404 nan 8.370 nan 0.000 0.430 70 F N 2.206 121.946 119.950 -0.350 0.000 2.469 70 F HA 0.553 5.082 4.527 0.003 0.000 0.332 70 F C -0.404 175.164 175.800 -0.386 0.000 1.103 70 F CA -0.643 56.978 58.000 -0.631 0.000 0.979 70 F CB 1.014 39.530 39.000 -0.806 0.000 1.137 70 F HN 0.121 nan 8.300 nan 0.000 0.463 71 R N 4.032 123.848 120.500 -1.140 0.000 2.626 71 R HA 0.270 4.613 4.340 0.005 0.000 0.274 71 R C -1.685 174.047 176.300 -0.947 0.000 1.031 71 R CA -0.934 54.702 56.100 -0.773 0.000 0.898 71 R CB 2.360 32.421 30.300 -0.399 0.000 1.222 71 R HN 0.732 nan 8.270 nan 0.000 0.455 72 E N 2.222 122.062 120.200 -0.601 0.000 2.199 72 E HA 0.362 4.714 4.350 0.005 0.000 0.269 72 E C -1.189 175.309 176.600 -0.170 0.000 0.899 72 E CA -0.718 55.462 56.400 -0.367 0.000 0.772 72 E CB 1.747 31.320 29.700 -0.210 0.000 1.155 72 E HN 0.277 nan 8.360 nan 0.000 0.408 73 R N 2.593 123.044 120.500 -0.082 0.000 2.476 73 R HA 0.517 4.860 4.340 0.005 0.000 0.305 73 R C -1.436 174.891 176.300 0.045 0.000 0.965 73 R CA -0.521 55.578 56.100 -0.001 0.000 0.867 73 R CB 1.655 31.985 30.300 0.050 0.000 1.176 73 R HN 0.529 nan 8.270 nan 0.000 0.447 74 A N 4.058 126.893 122.820 0.024 0.000 2.354 74 A HA 0.463 4.786 4.320 0.005 0.000 0.281 74 A C -0.497 177.098 177.584 0.018 0.000 1.174 74 A CA -0.366 51.685 52.037 0.022 0.000 0.828 74 A CB 0.695 19.701 19.000 0.010 0.000 1.099 74 A HN 0.418 nan 8.150 nan 0.000 0.516 75 V N 3.062 122.977 119.914 0.002 0.000 2.540 75 V HA 0.329 4.452 4.120 0.005 0.000 0.302 75 V C -0.729 175.337 176.094 -0.046 0.000 1.035 75 V CA -0.998 61.278 62.300 -0.041 0.000 0.873 75 V CB 1.901 33.653 31.823 -0.118 0.000 0.992 75 V HN 0.829 nan 8.190 nan 0.000 0.428 76 D N 4.692 125.064 120.400 -0.047 0.000 2.280 76 D HA 0.576 5.219 4.640 0.005 0.000 0.243 76 D C -0.529 175.734 176.300 -0.061 0.000 1.129 76 D CA 0.165 54.142 54.000 -0.038 0.000 0.848 76 D CB 1.976 42.764 40.800 -0.021 0.000 1.107 76 D HN 0.415 nan 8.370 nan 0.000 0.471 77 I N 1.805 122.342 120.570 -0.056 0.000 2.497 77 I HA 0.052 4.225 4.170 0.005 0.000 0.284 77 I C -0.494 175.619 176.117 -0.006 0.000 1.060 77 I CA -0.708 60.559 61.300 -0.054 0.000 1.071 77 I CB 1.731 39.645 38.000 -0.142 0.000 1.216 77 I HN 0.108 nan 8.210 nan 0.000 0.442 78 D N 5.134 125.543 120.400 0.016 0.000 2.689 78 D HA -0.189 4.453 4.640 0.005 0.000 0.237 78 D C 1.199 177.504 176.300 0.009 0.000 1.148 78 D CA 1.807 55.818 54.000 0.017 0.000 0.656 78 D CB -0.954 39.860 40.800 0.025 0.000 1.050 78 D HN 1.170 nan 8.370 nan 0.000 0.426 79 G N -0.297 108.506 108.800 0.005 0.000 2.168 79 G HA2 -0.368 3.595 3.960 0.005 0.000 0.263 79 G HA3 -0.368 3.595 3.960 0.005 0.000 0.263 79 G C 0.085 174.988 174.900 0.004 0.000 0.977 79 G CA 0.618 45.720 45.100 0.003 0.000 0.659 79 G HN 0.597 nan 8.290 nan 0.000 0.533 80 E N -0.250 119.953 120.200 0.004 0.000 2.171 80 E HA 0.565 4.918 4.350 0.005 0.000 0.271 80 E C 0.074 176.677 176.600 0.004 0.000 0.916 80 E CA -1.068 55.337 56.400 0.008 0.000 0.774 80 E CB 0.836 30.547 29.700 0.019 0.000 1.128 80 E HN 0.240 nan 8.360 nan 0.000 0.403 81 R N 4.707 125.211 120.500 0.006 0.000 2.202 81 R HA 0.335 4.678 4.340 0.005 0.000 0.334 81 R C -0.438 175.872 176.300 0.018 0.000 1.036 81 R CA -0.225 55.878 56.100 0.005 0.000 0.878 81 R CB 0.235 30.536 30.300 0.002 0.000 1.067 81 R HN 0.515 nan 8.270 nan 0.000 0.457 82 I N -0.290 120.298 120.570 0.030 0.000 2.603 82 I HA 0.568 4.741 4.170 0.005 0.000 0.300 82 I C -0.910 175.247 176.117 0.066 0.000 1.017 82 I CA -1.020 60.327 61.300 0.078 0.000 1.098 82 I CB 2.295 40.408 38.000 0.188 0.000 1.279 82 I HN 0.396 nan 8.210 nan 0.000 0.437 83 K N 5.928 126.369 120.400 0.069 0.000 2.265 83 K HA 0.560 4.883 4.320 0.005 0.000 0.267 83 K C -1.080 175.598 176.600 0.129 0.000 0.994 83 K CA -0.559 55.769 56.287 0.070 0.000 0.860 83 K CB 1.641 34.166 32.500 0.041 0.000 1.099 83 K HN 0.496 nan 8.250 nan 0.000 0.448 84 I N 3.801 124.447 120.570 0.127 0.000 2.307 84 I HA 0.162 4.335 4.170 0.005 0.000 0.289 84 I C -0.127 176.036 176.117 0.078 0.000 1.021 84 I CA -0.403 60.998 61.300 0.169 0.000 1.224 84 I CB 1.180 39.318 38.000 0.229 0.000 1.376 84 I HN 0.529 nan 8.210 nan 0.000 0.470 85 Q N 6.372 126.244 119.800 0.119 0.000 2.360 85 Q HA 0.489 4.832 4.340 0.005 0.000 0.254 85 Q C -0.836 175.153 176.000 -0.018 0.000 0.975 85 Q CA -0.425 55.359 55.803 -0.033 0.000 0.912 85 Q CB 1.995 30.910 28.738 0.295 0.000 1.212 85 Q HN 0.532 nan 8.270 nan 0.000 0.452 86 L N 2.981 124.023 121.223 -0.300 0.000 2.257 86 L HA 0.326 4.668 4.340 0.005 0.000 0.290 86 L C -0.895 175.770 176.870 -0.342 0.000 1.044 86 L CA -0.488 54.252 54.840 -0.168 0.000 0.810 86 L CB 0.567 42.538 42.059 -0.148 0.000 1.193 86 L HN 0.552 nan 8.230 nan 0.000 0.425 87 W N 2.866 124.164 121.300 -0.004 0.000 2.288 87 W HA 0.219 4.881 4.660 0.003 0.000 0.325 87 W C 0.134 176.612 176.519 -0.068 0.000 1.019 87 W CA -0.599 56.748 57.345 0.004 0.000 1.403 87 W CB 0.666 30.153 29.460 0.046 0.000 1.226 87 W HN 0.353 nan 8.180 nan 0.000 0.391 88 D N 3.154 123.566 120.400 0.020 0.000 2.339 88 D HA 0.128 4.771 4.640 0.005 0.000 0.241 88 D C 0.418 176.681 176.300 -0.063 0.000 1.183 88 D CA -0.070 53.903 54.000 -0.044 0.000 0.859 88 D CB 0.777 41.517 40.800 -0.101 0.000 1.067 88 D HN 0.238 nan 8.370 nan 0.000 0.484 89 T N 0.836 115.351 114.554 -0.066 0.000 2.899 89 T HA 0.654 5.006 4.350 0.005 0.000 0.284 89 T C 0.451 175.062 174.700 -0.148 0.000 1.004 89 T CA -0.951 61.094 62.100 -0.090 0.000 1.043 89 T CB 1.389 70.289 68.868 0.054 0.000 1.013 89 T HN 0.431 nan 8.240 nan 0.000 0.518 90 A N 0.610 123.233 122.820 -0.328 0.000 2.440 90 A HA 0.590 4.913 4.320 0.005 0.000 0.251 90 A C 1.317 178.929 177.584 0.046 0.000 1.089 90 A CA -0.261 51.602 52.037 -0.290 0.000 0.779 90 A CB -0.135 18.482 19.000 -0.639 0.000 1.022 90 A HN 1.209 nan 8.150 nan 0.000 0.492 91 G N 0.646 109.527 108.800 0.135 0.000 3.159 91 G HA2 0.158 4.121 3.960 0.005 0.000 0.232 91 G HA3 0.158 4.121 3.960 0.005 0.000 0.232 91 G C 0.607 175.747 174.900 0.401 0.000 1.116 91 G CA -0.053 45.261 45.100 0.357 0.000 0.767 91 G HN 0.789 nan 8.290 nan 0.000 0.547 92 Q N 0.677 120.631 119.800 0.257 0.000 2.364 92 Q HA 0.101 4.444 4.340 0.005 0.000 0.267 92 Q C 1.342 177.475 176.000 0.220 0.000 0.999 92 Q CA -0.055 55.875 55.803 0.211 0.000 0.886 92 Q CB 0.819 29.646 28.738 0.148 0.000 1.243 92 Q HN 0.464 nan 8.270 nan 0.000 0.415 93 E N 2.983 123.260 120.200 0.128 0.000 2.086 93 E HA -0.359 3.994 4.350 0.005 0.000 0.200 93 E C 1.731 178.365 176.600 0.058 0.000 1.012 93 E CA 1.716 58.140 56.400 0.039 0.000 0.812 93 E CB 0.055 29.755 29.700 -0.001 0.000 0.743 93 E HN 0.593 nan 8.360 nan 0.000 0.453 94 R N 0.084 120.638 120.500 0.089 0.000 2.113 94 R HA -0.218 4.125 4.340 0.005 0.000 0.244 94 R C 2.105 178.478 176.300 0.122 0.000 1.142 94 R CA 2.179 58.333 56.100 0.090 0.000 0.953 94 R CB -1.087 29.274 30.300 0.102 0.000 0.860 94 R HN 0.405 nan 8.270 nan 0.000 0.438 95 F N 0.578 120.564 119.950 0.061 0.000 2.163 95 F HA 0.026 4.555 4.527 0.004 0.000 0.297 95 F C 2.276 178.133 175.800 0.096 0.000 1.094 95 F CA 1.232 59.284 58.000 0.086 0.000 1.290 95 F CB -0.291 38.770 39.000 0.102 0.000 1.017 95 F HN -0.051 nan 8.300 nan 0.000 0.483 96 R N 0.753 121.320 120.500 0.111 0.000 2.136 96 R HA -0.200 4.143 4.340 0.005 0.000 0.242 96 R C 1.854 178.057 176.300 -0.161 0.000 1.131 96 R CA 2.052 58.145 56.100 -0.012 0.000 0.937 96 R CB -0.365 29.862 30.300 -0.122 0.000 0.863 96 R HN 0.227 nan 8.270 nan 0.000 0.435 97 K N -0.196 120.123 120.400 -0.135 0.000 2.525 97 K HA 0.001 4.323 4.320 0.005 0.000 0.192 97 K C 1.735 178.257 176.600 -0.130 0.000 1.029 97 K CA 0.531 56.741 56.287 -0.129 0.000 1.029 97 K CB 0.371 32.824 32.500 -0.079 0.000 0.814 97 K HN 0.134 nan 8.250 nan 0.000 0.503 98 S N 0.153 115.746 115.700 -0.179 0.000 2.370 98 S HA 0.038 4.511 4.470 0.005 0.000 0.214 98 S C 1.940 176.409 174.600 -0.219 0.000 1.033 98 S CA 1.315 59.415 58.200 -0.167 0.000 0.941 98 S CB 0.219 63.344 63.200 -0.126 0.000 0.886 98 S HN 0.247 nan 8.310 nan 0.000 0.521 99 M N 0.168 119.521 119.600 -0.412 0.000 1.999 99 M HA 0.507 4.990 4.480 0.005 0.000 0.312 99 M C 1.894 178.113 176.300 -0.135 0.000 0.982 99 M CA 0.771 55.902 55.300 -0.283 0.000 1.125 99 M CB -1.099 31.408 32.600 -0.154 0.000 2.053 99 M HN 0.293 nan 8.290 nan 0.000 0.703 100 V N 2.308 122.002 119.914 -0.368 0.000 2.363 100 V HA -0.486 3.636 4.120 0.005 0.000 0.254 100 V C 2.618 178.967 176.094 0.425 0.000 1.074 100 V CA 3.823 66.243 62.300 0.200 0.000 1.069 100 V CB -0.581 31.455 31.823 0.355 0.000 0.659 100 V HN 0.931 nan 8.190 nan 0.000 0.455 101 Q N -0.951 118.977 119.800 0.212 0.000 2.118 101 Q HA -0.297 4.045 4.340 0.005 0.000 0.211 101 Q C 1.713 177.814 176.000 0.168 0.000 0.998 101 Q CA 2.626 58.478 55.803 0.082 0.000 0.872 101 Q CB -0.650 27.861 28.738 -0.379 0.000 0.925 101 Q HN 0.774 nan 8.270 nan 0.000 0.414 102 H N -1.214 117.863 119.070 0.012 0.000 2.568 102 H HA 0.116 4.675 4.556 0.005 0.000 0.302 102 H C -0.128 175.017 175.328 -0.306 0.000 1.065 102 H CA -0.035 55.945 56.048 -0.114 0.000 1.140 102 H CB 0.381 30.028 29.762 -0.192 0.000 1.474 102 H HN 0.418 nan 8.280 nan 0.000 0.545 103 Y N -1.727 118.584 120.300 0.019 0.000 2.481 103 Y HA 0.047 4.600 4.550 0.004 0.000 0.247 103 Y C 0.894 176.635 175.900 -0.265 0.000 1.151 103 Y CA -0.196 57.793 58.100 -0.186 0.000 1.238 103 Y CB 0.229 38.585 38.460 -0.173 0.000 1.179 103 Y HN 0.146 nan 8.280 nan 0.000 0.524 104 Y N 0.301 120.586 120.300 -0.025 0.000 2.490 104 Y HA 0.145 4.698 4.550 0.004 0.000 0.281 104 Y C 0.786 176.624 175.900 -0.102 0.000 1.174 104 Y CA -0.208 57.866 58.100 -0.045 0.000 1.295 104 Y CB 0.027 38.483 38.460 -0.006 0.000 1.062 104 Y HN -0.161 nan 8.280 nan 0.000 0.522 105 R N 0.585 121.066 120.500 -0.033 0.000 2.441 105 R HA 0.088 4.431 4.340 0.005 0.000 0.284 105 R C 0.220 176.460 176.300 -0.100 0.000 1.070 105 R CA -0.124 55.933 56.100 -0.071 0.000 1.047 105 R CB 0.160 30.403 30.300 -0.094 0.000 1.016 105 R HN 0.255 nan 8.270 nan 0.000 0.477 106 N N -0.786 117.856 118.700 -0.097 0.000 2.725 106 N HA -0.179 4.563 4.740 0.005 0.000 0.249 106 N C -0.443 174.889 175.510 -0.297 0.000 1.103 106 N CA 1.018 53.972 53.050 -0.160 0.000 0.707 106 N CB -0.923 37.510 38.487 -0.090 0.000 1.043 106 N HN 0.413 nan 8.380 nan 0.000 0.553 107 V N -1.068 118.722 119.914 -0.208 0.000 2.546 107 V HA 0.255 4.378 4.120 0.005 0.000 0.284 107 V C 1.367 177.325 176.094 -0.226 0.000 1.050 107 V CA -0.095 62.109 62.300 -0.161 0.000 0.981 107 V CB 1.152 32.950 31.823 -0.043 0.000 0.990 107 V HN 0.255 nan 8.190 nan 0.000 0.474 108 H N 4.700 123.866 119.070 0.161 0.000 2.520 108 H HA 0.547 5.106 4.556 0.005 0.000 0.279 108 H C 0.754 176.150 175.328 0.114 0.000 0.990 108 H CA 1.082 57.238 56.048 0.181 0.000 1.288 108 H CB 0.916 30.880 29.762 0.336 0.000 1.446 108 H HN 0.919 nan 8.280 nan 0.000 0.538 109 A N 0.710 123.641 122.820 0.185 0.000 2.594 109 A HA 0.521 4.844 4.320 0.005 0.000 0.295 109 A C -1.222 176.401 177.584 0.065 0.000 1.071 109 A CA -0.548 51.556 52.037 0.112 0.000 0.685 109 A CB 1.596 20.646 19.000 0.083 0.000 1.285 109 A HN -0.036 nan 8.150 nan 0.000 0.405 110 V N 1.142 121.070 119.914 0.022 0.000 2.459 110 V HA 0.522 4.645 4.120 0.005 0.000 0.295 110 V C -0.391 175.649 176.094 -0.091 0.000 1.029 110 V CA -0.600 61.621 62.300 -0.132 0.000 0.874 110 V CB 1.621 33.232 31.823 -0.352 0.000 0.985 110 V HN 0.684 nan 8.190 nan 0.000 0.438 111 V N 5.304 125.158 119.914 -0.099 0.000 2.333 111 V HA 0.437 4.560 4.120 0.005 0.000 0.274 111 V C -0.373 175.677 176.094 -0.074 0.000 1.028 111 V CA -0.366 61.957 62.300 0.038 0.000 0.851 111 V CB 0.613 32.536 31.823 0.167 0.000 1.000 111 V HN 0.626 nan 8.190 nan 0.000 0.456 112 F N 3.639 123.671 119.950 0.136 0.000 2.384 112 F HA 0.618 5.148 4.527 0.005 0.000 0.338 112 F C 0.280 176.145 175.800 0.110 0.000 1.103 112 F CA -0.393 57.660 58.000 0.088 0.000 1.157 112 F CB 1.619 40.712 39.000 0.155 0.000 1.167 112 F HN 0.186 nan 8.300 nan 0.000 0.529 113 V N 3.568 123.598 119.914 0.193 0.000 2.638 113 V HA 0.445 4.568 4.120 0.005 0.000 0.306 113 V C -0.986 175.209 176.094 0.169 0.000 1.052 113 V CA -1.029 61.346 62.300 0.125 0.000 0.885 113 V CB 1.585 33.409 31.823 0.002 0.000 0.999 113 V HN 0.656 nan 8.190 nan 0.000 0.424 114 Y N 1.043 121.409 120.300 0.110 0.000 2.634 114 Y HA 0.888 5.440 4.550 0.004 0.000 0.340 114 Y C -0.592 175.362 175.900 0.090 0.000 1.058 114 Y CA -1.168 56.997 58.100 0.108 0.000 1.081 114 Y CB 1.516 40.085 38.460 0.181 0.000 1.295 114 Y HN 0.561 nan 8.280 nan 0.000 0.487 121 S N -0.330 115.459 115.700 0.149 0.000 2.402 121 S HA -0.081 4.392 4.470 0.005 0.000 0.229 121 S C 1.743 176.462 174.600 0.199 0.000 1.021 121 S CA 1.678 60.000 58.200 0.204 0.000 0.974 121 S CB -0.618 62.713 63.200 0.220 0.000 0.800 121 S HN 0.906 nan 8.310 nan 0.000 0.484 122 F N 2.302 122.219 119.950 -0.055 0.000 2.163 122 F HA 0.120 4.650 4.527 0.005 0.000 0.297 122 F C 2.129 177.751 175.800 -0.297 0.000 1.094 122 F CA 1.453 59.248 58.000 -0.341 0.000 1.290 122 F CB -0.584 38.055 39.000 -0.601 0.000 1.017 122 F HN 0.288 nan 8.300 nan 0.000 0.483 123 H N -1.388 117.595 119.070 -0.145 0.000 2.545 123 H HA -0.052 4.507 4.556 0.005 0.000 0.282 123 H C 2.044 177.276 175.328 -0.160 0.000 1.020 123 H CA 0.753 56.676 56.048 -0.209 0.000 1.243 123 H CB 0.039 29.776 29.762 -0.043 0.000 1.377 123 H HN 0.187 nan 8.280 nan 0.000 0.581 124 S N 0.116 115.853 115.700 0.061 0.000 2.527 124 S HA -0.008 4.465 4.470 0.005 0.000 0.222 124 S C 1.973 176.685 174.600 0.186 0.000 0.985 124 S CA 0.133 58.410 58.200 0.127 0.000 0.921 124 S CB 0.140 63.516 63.200 0.294 0.000 0.772 124 S HN 0.329 nan 8.310 nan 0.000 0.529 125 L N 1.474 122.707 121.223 0.015 0.000 2.046 125 L HA -0.081 4.262 4.340 0.005 0.000 0.208 125 L C -0.811 176.110 176.870 0.084 0.000 1.077 125 L CA 1.339 56.203 54.840 0.041 0.000 0.747 125 L CB -1.726 40.093 42.059 -0.401 0.000 0.896 125 L HN 0.179 nan 8.230 nan 0.000 0.432 126 P HA -0.212 nan 4.420 nan 0.000 0.216 126 P C 1.467 178.803 177.300 0.060 0.000 1.153 126 P CA 1.899 65.059 63.100 0.100 0.000 0.858 126 P CB -0.028 31.739 31.700 0.111 0.000 0.789 127 A N -1.621 121.213 122.820 0.023 0.000 1.902 127 A HA -0.178 4.145 4.320 0.005 0.000 0.217 127 A C 2.077 179.656 177.584 -0.008 0.000 1.181 127 A CA 1.433 53.447 52.037 -0.038 0.000 0.623 127 A CB -1.901 17.016 19.000 -0.138 0.000 0.818 127 A HN 0.214 nan 8.150 nan 0.000 0.443 128 W N -0.239 121.132 121.300 0.117 0.000 2.358 128 W HA -0.107 4.556 4.660 0.004 0.000 0.303 128 W C 2.069 178.759 176.519 0.285 0.000 1.208 128 W CA 1.008 58.498 57.345 0.242 0.000 1.274 128 W CB -0.362 29.315 29.460 0.362 0.000 1.138 128 W HN 0.245 nan 8.180 nan 0.000 0.515 129 I N -0.079 120.693 120.570 0.336 0.000 2.179 129 I HA -0.285 3.888 4.170 0.005 0.000 0.242 129 I C 2.521 178.731 176.117 0.155 0.000 1.088 129 I CA 1.280 62.677 61.300 0.161 0.000 1.357 129 I CB -0.436 37.418 38.000 -0.245 0.000 1.051 129 I HN -0.094 nan 8.210 nan 0.000 0.409 130 E N 0.408 120.665 120.200 0.095 0.000 2.085 130 E HA -0.290 4.063 4.350 0.005 0.000 0.194 130 E C 1.975 178.608 176.600 0.055 0.000 0.994 130 E CA 1.291 57.724 56.400 0.055 0.000 0.801 130 E CB -0.211 29.506 29.700 0.027 0.000 0.743 130 E HN 0.475 nan 8.360 nan 0.000 0.453 131 E N -0.055 120.196 120.200 0.085 0.000 2.097 131 E HA -0.193 4.160 4.350 0.005 0.000 0.196 131 E C 2.148 178.733 176.600 -0.024 0.000 1.000 131 E CA 1.726 58.181 56.400 0.091 0.000 0.804 131 E CB -0.093 29.651 29.700 0.075 0.000 0.740 131 E HN 0.202 nan 8.360 nan 0.000 0.454 132 C N 0.456 119.799 119.300 0.071 0.000 2.432 132 C HA -0.076 4.387 4.460 0.005 0.000 0.277 132 C C 2.412 177.389 174.990 -0.022 0.000 1.249 132 C CA 0.922 59.944 59.018 0.006 0.000 1.725 132 C CB -0.702 27.257 27.740 0.365 0.000 2.028 132 C HN 0.451 nan 8.230 nan 0.000 0.477 133 K N 0.236 120.656 120.400 0.034 0.000 2.002 133 K HA -0.188 4.135 4.320 0.005 0.000 0.209 133 K C 1.873 178.431 176.600 -0.070 0.000 1.048 133 K CA 1.535 57.826 56.287 0.006 0.000 0.930 133 K CB -0.263 32.250 32.500 0.022 0.000 0.714 133 K HN 0.408 nan 8.250 nan 0.000 0.438 134 Q N -0.374 119.349 119.800 -0.128 0.000 2.444 134 Q HA 0.013 4.356 4.340 0.005 0.000 0.206 134 Q C -0.084 175.612 176.000 -0.508 0.000 0.948 134 Q CA 0.543 56.184 55.803 -0.270 0.000 0.946 134 Q CB 0.474 29.044 28.738 -0.280 0.000 1.027 134 Q HN 0.311 nan 8.270 nan 0.000 0.513 135 H N -1.012 117.933 119.070 -0.209 0.000 2.651 135 H HA 0.347 4.906 4.556 0.004 0.000 0.241 135 H C -0.829 174.359 175.328 -0.233 0.000 1.225 135 H CA -0.046 55.842 56.048 -0.266 0.000 0.942 135 H CB 0.411 29.931 29.762 -0.403 0.000 1.996 135 H HN 0.140 nan 8.280 nan 0.000 0.600 136 L N -1.011 120.163 121.223 -0.082 0.000 2.801 136 L HA 0.636 4.979 4.340 0.005 0.000 0.264 136 L C -0.933 175.921 176.870 -0.026 0.000 1.086 136 L CA -0.613 54.213 54.840 -0.023 0.000 0.920 136 L CB 1.092 43.162 42.059 0.017 0.000 1.529 136 L HN -0.032 nan 8.230 nan 0.000 0.399 137 L N 0.699 121.921 121.223 -0.003 0.000 3.439 137 L HA 0.979 5.322 4.340 0.005 0.000 0.313 137 L C -0.032 176.847 176.870 0.014 0.000 1.292 137 L CA 0.448 55.286 54.840 -0.003 0.000 1.020 137 L CB -0.232 41.821 42.059 -0.010 0.000 1.424 137 L HN 0.901 nan 8.230 nan 0.000 0.612 138 A N -1.871 120.967 122.820 0.029 0.000 2.572 138 A HA 0.806 5.128 4.320 0.005 0.000 0.295 138 A C 0.345 177.964 177.584 0.058 0.000 1.072 138 A CA 0.469 52.532 52.037 0.044 0.000 0.691 138 A CB 0.885 19.915 19.000 0.050 0.000 1.291 138 A HN 1.267 nan 8.150 nan 0.000 0.404 139 N N -0.923 117.813 118.700 0.059 0.000 2.218 139 N HA 0.361 5.104 4.740 0.005 0.000 0.224 139 N C 0.642 176.196 175.510 0.073 0.000 1.248 139 N CA 1.336 54.427 53.050 0.068 0.000 0.875 139 N CB 0.318 38.836 38.487 0.051 0.000 1.165 139 N HN 1.144 nan 8.380 nan 0.000 0.485 140 D N 0.780 121.220 120.400 0.066 0.000 2.434 140 D HA 0.485 5.127 4.640 0.005 0.000 0.232 140 D C 0.499 176.846 176.300 0.077 0.000 1.166 140 D CA 0.067 54.106 54.000 0.065 0.000 0.830 140 D CB -0.995 39.837 40.800 0.053 0.000 0.960 140 D HN 0.856 nan 8.370 nan 0.000 0.497 141 I N -3.607 117.019 120.570 0.092 0.000 2.440 141 I HA 0.566 4.738 4.170 0.005 0.000 0.294 141 I C -2.613 173.567 176.117 0.105 0.000 0.995 141 I CA -2.448 58.914 61.300 0.102 0.000 1.306 141 I CB 1.028 39.094 38.000 0.111 0.000 1.407 141 I HN -0.261 nan 8.210 nan 0.000 0.501 142 P HA 0.156 nan 4.420 nan 0.000 0.264 142 P C -1.136 176.240 177.300 0.126 0.000 1.193 142 P CA 0.037 63.191 63.100 0.089 0.000 0.763 142 P CB 0.362 32.089 31.700 0.044 0.000 0.810 143 R N 3.130 123.732 120.500 0.170 0.000 2.771 143 R HA 0.830 5.172 4.340 0.005 0.000 0.274 143 R C -0.392 176.073 176.300 0.274 0.000 0.987 143 R CA -1.106 55.138 56.100 0.241 0.000 0.908 143 R CB 1.821 32.351 30.300 0.383 0.000 1.213 143 R HN 0.462 nan 8.270 nan 0.000 0.468 144 I N -1.267 119.504 120.570 0.335 0.000 3.042 144 I HA 0.630 4.803 4.170 0.005 0.000 0.310 144 I C -1.460 174.939 176.117 0.470 0.000 1.117 144 I CA -1.566 59.968 61.300 0.389 0.000 1.003 144 I CB 2.367 40.659 38.000 0.488 0.000 1.228 144 I HN 0.510 nan 8.210 nan 0.000 0.443 145 L N 4.585 126.069 121.223 0.434 0.000 2.349 145 L HA 0.670 5.013 4.340 0.005 0.000 0.278 145 L C -1.309 175.844 176.870 0.472 0.000 0.996 145 L CA -0.410 54.714 54.840 0.473 0.000 0.825 145 L CB 1.676 43.986 42.059 0.419 0.000 1.243 145 L HN 0.520 nan 8.230 nan 0.000 0.412 146 V N 4.586 124.749 119.914 0.415 0.000 2.409 146 V HA 0.706 4.829 4.120 0.005 0.000 0.291 146 V C 0.593 176.665 176.094 -0.037 0.000 1.020 146 V CA -0.420 62.051 62.300 0.286 0.000 0.848 146 V CB 1.409 33.385 31.823 0.255 0.000 0.990 146 V HN 0.897 nan 8.190 nan 0.000 0.430 147 G N 2.935 111.595 108.800 -0.234 0.000 2.322 147 G HA2 0.497 4.460 3.960 0.005 0.000 0.309 147 G HA3 0.497 4.460 3.960 0.005 0.000 0.309 147 G C -0.564 174.097 174.900 -0.397 0.000 1.121 147 G CA -0.287 44.240 45.100 -0.955 0.000 0.886 147 G HN 0.614 nan 8.290 nan 0.000 0.447 148 N N 0.535 119.005 118.700 -0.382 0.000 2.531 148 N HA 0.372 5.115 4.740 0.005 0.000 0.290 148 N C 0.389 175.820 175.510 -0.132 0.000 1.257 148 N CA -0.781 52.163 53.050 -0.175 0.000 0.863 148 N CB 1.007 39.418 38.487 -0.126 0.000 1.320 148 N HN 0.511 nan 8.380 nan 0.000 0.538 149 K N -0.527 119.819 120.400 -0.090 0.000 3.230 149 K HA -0.188 4.135 4.320 0.005 0.000 0.285 149 K C 0.872 177.428 176.600 -0.072 0.000 1.196 149 K CA 0.824 57.066 56.287 -0.075 0.000 0.838 149 K CB -2.584 29.887 32.500 -0.049 0.000 1.262 149 K HN 0.698 nan 8.250 nan 0.000 0.492 150 C N -0.169 119.085 119.300 -0.077 0.000 2.449 150 C HA -0.047 4.416 4.460 0.005 0.000 0.283 150 C C 2.173 177.124 174.990 -0.064 0.000 1.453 150 C CA 0.731 59.711 59.018 -0.064 0.000 1.779 150 C CB -0.505 27.198 27.740 -0.061 0.000 1.779 150 C HN 0.588 nan 8.230 nan 0.000 0.546 151 D N 1.821 122.174 120.400 -0.078 0.000 2.263 151 D HA -0.142 4.501 4.640 0.005 0.000 0.208 151 D C 0.928 177.192 176.300 -0.060 0.000 0.971 151 D CA 0.663 54.618 54.000 -0.076 0.000 0.867 151 D CB -0.606 40.133 40.800 -0.102 0.000 0.929 151 D HN 0.606 nan 8.370 nan 0.000 0.492 152 L N 1.365 122.557 121.223 -0.051 0.000 2.437 152 L HA 0.244 4.587 4.340 0.005 0.000 0.243 152 L C 1.817 178.670 176.870 -0.030 0.000 1.346 152 L CA -0.434 54.384 54.840 -0.037 0.000 1.233 152 L CB -0.067 41.975 42.059 -0.028 0.000 1.436 152 L HN -0.193 nan 8.230 nan 0.000 0.416 153 R N 0.276 120.757 120.500 -0.031 0.000 2.091 153 R HA -0.152 4.191 4.340 0.005 0.000 0.238 153 R C 2.303 178.591 176.300 -0.020 0.000 1.136 153 R CA 1.680 57.764 56.100 -0.027 0.000 0.959 153 R CB -0.329 29.954 30.300 -0.027 0.000 0.856 153 R HN 0.649 nan 8.270 nan 0.000 0.437 154 S N 0.397 116.086 115.700 -0.018 0.000 2.453 154 S HA 0.036 4.509 4.470 0.005 0.000 0.231 154 S C 1.895 176.488 174.600 -0.011 0.000 1.005 154 S CA 0.766 58.958 58.200 -0.013 0.000 0.949 154 S CB 0.237 63.431 63.200 -0.011 0.000 0.774 154 S HN 0.359 nan 8.310 nan 0.000 0.510 155 A N 0.759 123.572 122.820 -0.011 0.000 2.308 155 A HA 0.477 4.800 4.320 0.005 0.000 0.217 155 A C 0.701 178.282 177.584 -0.006 0.000 1.216 155 A CA -0.490 51.544 52.037 -0.006 0.000 0.864 155 A CB -0.411 18.587 19.000 -0.004 0.000 0.902 155 A HN 0.521 nan 8.150 nan 0.000 0.499 156 I N 0.923 121.487 120.570 -0.011 0.000 2.741 156 I HA -0.115 4.057 4.170 0.005 0.000 0.288 156 I C 1.149 177.256 176.117 -0.016 0.000 1.192 156 I CA 0.515 61.809 61.300 -0.011 0.000 1.426 156 I CB 0.724 38.714 38.000 -0.016 0.000 1.367 156 I HN 0.429 nan 8.210 nan 0.000 0.563 157 Q N 4.400 124.189 119.800 -0.018 0.000 2.316 157 Q HA 0.189 4.532 4.340 0.005 0.000 0.235 157 Q C -0.413 175.535 176.000 -0.086 0.000 0.863 157 Q CA 0.187 55.968 55.803 -0.037 0.000 0.939 157 Q CB 1.122 29.846 28.738 -0.023 0.000 1.108 157 Q HN 0.532 nan 8.270 nan 0.000 0.522 158 V N 3.603 123.456 119.914 -0.102 0.000 2.275 158 V HA 0.284 4.407 4.120 0.005 0.000 0.272 158 V C -2.359 173.630 176.094 -0.175 0.000 1.028 158 V CA -1.723 60.434 62.300 -0.238 0.000 0.810 158 V CB 0.500 32.136 31.823 -0.311 0.000 1.043 158 V HN 0.040 nan 8.190 nan 0.000 0.453 159 P HA 0.166 nan 4.420 nan 0.000 0.268 159 P C 1.322 178.560 177.300 -0.103 0.000 1.204 159 P CA 0.081 63.122 63.100 -0.098 0.000 0.768 159 P CB 0.665 32.318 31.700 -0.078 0.000 0.842 160 T N 1.507 116.035 114.554 -0.043 0.000 2.649 160 T HA -0.281 4.071 4.350 0.005 0.000 0.268 160 T C 1.237 175.930 174.700 -0.012 0.000 1.036 160 T CA 2.322 64.415 62.100 -0.011 0.000 1.157 160 T CB -0.977 67.896 68.868 0.009 0.000 0.861 160 T HN 0.687 nan 8.240 nan 0.000 0.445 161 D N 1.308 121.699 120.400 -0.016 0.000 2.123 161 D HA -0.105 4.537 4.640 0.005 0.000 0.196 161 D C 2.029 178.334 176.300 0.009 0.000 0.992 161 D CA 0.703 54.704 54.000 0.001 0.000 0.833 161 D CB -0.709 40.092 40.800 0.002 0.000 0.954 161 D HN 0.299 nan 8.370 nan 0.000 0.455 162 L N 0.632 121.833 121.223 -0.036 0.000 2.012 162 L HA -0.034 4.309 4.340 0.005 0.000 0.210 162 L C 2.357 179.236 176.870 0.015 0.000 1.073 162 L CA 2.242 57.060 54.840 -0.036 0.000 0.748 162 L CB -1.077 40.881 42.059 -0.170 0.000 0.891 162 L HN 0.164 nan 8.230 nan 0.000 0.431 163 A N -1.360 121.383 122.820 -0.128 0.000 1.969 163 A HA -0.232 4.091 4.320 0.005 0.000 0.218 163 A C 2.255 179.979 177.584 0.232 0.000 1.169 163 A CA 1.552 53.615 52.037 0.045 0.000 0.635 163 A CB -0.601 18.377 19.000 -0.037 0.000 0.810 163 A HN 0.594 nan 8.150 nan 0.000 0.445 164 Q N 0.010 119.887 119.800 0.128 0.000 2.079 164 Q HA -0.110 4.233 4.340 0.005 0.000 0.200 164 Q C 1.944 178.014 176.000 0.116 0.000 0.974 164 Q CA 2.049 57.916 55.803 0.108 0.000 0.840 164 Q CB -0.233 28.537 28.738 0.053 0.000 0.898 164 Q HN 0.632 nan 8.270 nan 0.000 0.430 165 K N -0.779 119.696 120.400 0.125 0.000 2.032 165 K HA -0.165 4.158 4.320 0.005 0.000 0.209 165 K C 1.822 178.511 176.600 0.148 0.000 1.048 165 K CA 1.514 57.867 56.287 0.111 0.000 0.927 165 K CB -0.360 32.210 32.500 0.116 0.000 0.712 165 K HN 0.219 nan 8.250 nan 0.000 0.441 166 F N 1.153 121.181 119.950 0.131 0.000 2.102 166 F HA -0.223 4.307 4.527 0.005 0.000 0.298 166 F C 2.061 177.953 175.800 0.154 0.000 1.105 166 F CA 1.581 59.678 58.000 0.162 0.000 1.239 166 F CB -0.421 38.728 39.000 0.249 0.000 0.991 166 F HN 0.006 nan 8.300 nan 0.000 0.474 167 A N -0.059 122.865 122.820 0.173 0.000 1.933 167 A HA -0.179 4.144 4.320 0.005 0.000 0.218 167 A C 1.987 179.553 177.584 -0.030 0.000 1.175 167 A CA 1.920 53.994 52.037 0.062 0.000 0.628 167 A CB -0.986 18.093 19.000 0.133 0.000 0.814 167 A HN 0.455 nan 8.150 nan 0.000 0.444 168 D N -0.213 120.173 120.400 -0.023 0.000 2.078 168 D HA -0.114 4.528 4.640 0.005 0.000 0.193 168 D C 2.078 178.303 176.300 -0.126 0.000 0.990 168 D CA 2.014 55.983 54.000 -0.051 0.000 0.827 168 D CB -1.053 39.731 40.800 -0.027 0.000 0.975 168 D HN 0.383 nan 8.370 nan 0.000 0.451 169 T N 0.693 115.127 114.554 -0.200 0.000 2.624 169 T HA -0.220 4.132 4.350 0.005 0.000 0.266 169 T C 1.394 175.787 174.700 -0.512 0.000 1.050 169 T CA 1.515 63.388 62.100 -0.379 0.000 1.163 169 T CB -0.494 68.057 68.868 -0.529 0.000 0.861 169 T HN 0.367 nan 8.240 nan 0.000 0.443 170 H N 1.543 120.434 119.070 -0.300 0.000 2.524 170 H HA 0.387 4.946 4.556 0.004 0.000 0.280 170 H C 1.383 176.631 175.328 -0.134 0.000 1.018 170 H CA 0.564 56.460 56.048 -0.254 0.000 1.165 170 H CB -0.588 28.928 29.762 -0.410 0.000 1.411 170 H HN 0.581 nan 8.280 nan 0.000 0.569 174 L N 2.022 123.034 121.223 -0.353 0.000 2.317 174 L HA 0.782 5.125 4.340 0.005 0.000 0.281 174 L C -1.453 175.089 176.870 -0.546 0.000 1.024 174 L CA -0.219 54.494 54.840 -0.212 0.000 0.810 174 L CB 0.822 42.890 42.059 0.015 0.000 1.240 174 L HN 0.295 nan 8.230 nan 0.000 0.427 175 F N 2.387 122.453 119.950 0.193 0.000 2.539 175 F HA 0.484 5.014 4.527 0.004 0.000 0.318 175 F C -0.129 175.749 175.800 0.131 0.000 1.135 175 F CA -0.609 57.494 58.000 0.172 0.000 0.915 175 F CB 1.775 40.889 39.000 0.190 0.000 1.176 175 F HN 0.424 nan 8.300 nan 0.000 0.440 176 E N 1.936 122.290 120.200 0.257 0.000 2.134 176 E HA 0.557 4.910 4.350 0.005 0.000 0.278 176 E C -0.419 176.221 176.600 0.067 0.000 0.959 176 E CA -0.391 56.079 56.400 0.117 0.000 0.783 176 E CB 2.216 31.959 29.700 0.072 0.000 1.095 176 E HN 0.611 nan 8.360 nan 0.000 0.399 177 T N 0.965 115.530 114.554 0.019 0.000 2.645 177 T HA 0.410 4.763 4.350 0.005 0.000 0.300 177 T C -1.543 173.125 174.700 -0.053 0.000 1.210 177 T CA -0.544 61.547 62.100 -0.016 0.000 1.034 177 T CB 1.797 70.708 68.868 0.072 0.000 1.537 177 T HN 0.227 nan 8.240 nan 0.000 0.492 178 S N 0.057 115.719 115.700 -0.063 0.000 2.672 178 S HA 0.635 5.107 4.470 0.005 0.000 0.291 178 S C 0.849 175.395 174.600 -0.090 0.000 1.145 178 S CA 0.072 58.217 58.200 -0.093 0.000 1.013 178 S CB 0.944 64.070 63.200 -0.124 0.000 1.017 178 S HN 0.894 nan 8.310 nan 0.000 0.487 179 A N 4.594 127.367 122.820 -0.078 0.000 2.015 179 A HA 0.011 4.333 4.320 0.005 0.000 0.219 179 A C 1.925 179.406 177.584 -0.173 0.000 1.163 179 A CA 1.355 53.377 52.037 -0.024 0.000 0.646 179 A CB -0.239 18.814 19.000 0.089 0.000 0.806 179 A HN 0.769 nan 8.150 nan 0.000 0.448 180 K N -0.331 119.747 120.400 -0.537 0.000 2.099 180 K HA -0.034 4.289 4.320 0.005 0.000 0.203 180 K C 0.399 176.652 176.600 -0.578 0.000 1.047 180 K CA 0.112 55.687 56.287 -1.187 0.000 0.963 180 K CB -0.130 31.659 32.500 -1.185 0.000 0.759 180 K HN 0.358 nan 8.250 nan 0.000 0.451 181 N N 2.070 120.573 118.700 -0.328 0.000 2.315 181 N HA -0.051 4.692 4.740 0.005 0.000 0.270 181 N C -2.095 173.330 175.510 -0.141 0.000 1.329 181 N CA -0.848 52.084 53.050 -0.195 0.000 0.860 181 N CB 1.262 39.666 38.487 -0.138 0.000 1.095 181 N HN 0.070 nan 8.380 nan 0.000 0.487 182 P HA -0.034 nan 4.420 nan 0.000 0.221 182 P C 0.320 177.598 177.300 -0.037 0.000 1.150 182 P CA 1.219 64.283 63.100 -0.060 0.000 0.800 182 P CB 0.180 31.852 31.700 -0.046 0.000 0.787 183 N N -0.711 117.963 118.700 -0.043 0.000 2.520 183 N HA -0.101 4.642 4.740 0.005 0.000 0.185 183 N C 0.737 176.238 175.510 -0.015 0.000 1.068 183 N CA 0.605 53.639 53.050 -0.026 0.000 0.911 183 N CB -0.285 38.181 38.487 -0.033 0.000 0.961 183 N HN 0.120 nan 8.380 nan 0.000 0.446 184 D N -0.499 119.887 120.400 -0.024 0.000 2.398 184 D HA -0.010 4.633 4.640 0.005 0.000 0.210 184 D C 1.318 177.653 176.300 0.058 0.000 1.094 184 D CA 0.102 54.103 54.000 0.001 0.000 0.839 184 D CB -0.112 40.658 40.800 -0.050 0.000 0.963 184 D HN 0.380 nan 8.370 nan 0.000 0.506 185 N N 0.814 119.535 118.700 0.035 0.000 2.270 185 N HA -0.154 4.589 4.740 0.005 0.000 0.181 185 N C 0.900 176.452 175.510 0.069 0.000 1.016 185 N CA 0.891 53.967 53.050 0.043 0.000 0.870 185 N CB -0.187 38.312 38.487 0.020 0.000 0.979 185 N HN -0.024 nan 8.380 nan 0.000 0.431 186 D N 0.101 120.542 120.400 0.068 0.000 2.218 186 D HA -0.155 4.488 4.640 0.005 0.000 0.204 186 D C 1.680 178.026 176.300 0.075 0.000 0.976 186 D CA 0.750 54.787 54.000 0.062 0.000 0.853 186 D CB -0.385 40.443 40.800 0.048 0.000 0.939 186 D HN 0.472 nan 8.370 nan 0.000 0.481 187 H N 0.699 119.781 119.070 0.020 0.000 2.326 187 H HA -0.048 4.511 4.556 0.005 0.000 0.301 187 H C 2.145 177.486 175.328 0.021 0.000 1.081 187 H CA 0.868 56.928 56.048 0.021 0.000 1.334 187 H CB 0.135 29.911 29.762 0.024 0.000 1.385 187 H HN -0.073 nan 8.280 nan 0.000 0.504 188 V N 1.332 121.364 119.914 0.198 0.000 2.287 188 V HA -0.252 3.871 4.120 0.005 0.000 0.248 188 V C 2.576 178.785 176.094 0.192 0.000 1.053 188 V CA 2.257 64.669 62.300 0.186 0.000 1.027 188 V CB -0.583 31.325 31.823 0.141 0.000 0.646 188 V HN 0.363 nan 8.190 nan 0.000 0.447 189 E N 1.016 121.300 120.200 0.141 0.000 2.097 189 E HA -0.231 4.122 4.350 0.005 0.000 0.196 189 E C 2.076 178.710 176.600 0.056 0.000 1.000 189 E CA 1.968 58.453 56.400 0.142 0.000 0.804 189 E CB -0.564 29.192 29.700 0.093 0.000 0.740 189 E HN 0.524 nan 8.360 nan 0.000 0.454 190 A N 0.365 123.160 122.820 -0.043 0.000 1.902 190 A HA -0.110 4.212 4.320 0.005 0.000 0.217 190 A C 2.413 179.864 177.584 -0.221 0.000 1.181 190 A CA 1.494 53.448 52.037 -0.138 0.000 0.623 190 A CB -0.717 18.151 19.000 -0.220 0.000 0.818 190 A HN 0.362 nan 8.150 nan 0.000 0.443 191 I N -1.567 118.826 120.570 -0.295 0.000 2.163 191 I HA -0.182 3.991 4.170 0.005 0.000 0.243 191 I C 1.595 177.480 176.117 -0.386 0.000 1.085 191 I CA 0.649 61.618 61.300 -0.550 0.000 1.347 191 I CB -0.354 37.309 38.000 -0.561 0.000 1.044 191 I HN 0.419 nan 8.210 nan 0.000 0.408 195 L N 1.287 122.374 121.223 -0.226 0.000 2.209 195 L HA 0.346 4.688 4.340 0.005 0.000 0.207 195 L C 2.692 179.363 176.870 -0.331 0.000 1.094 195 L CA 1.386 56.100 54.840 -0.211 0.000 0.790 195 L CB -0.350 41.592 42.059 -0.195 0.000 0.932 195 L HN 0.409 nan 8.230 nan 0.000 0.447 196 A N -0.607 121.900 122.820 -0.521 0.000 1.858 196 A HA -0.253 4.069 4.320 0.005 0.000 0.216 196 A C 2.018 179.322 177.584 -0.466 0.000 1.190 196 A CA 1.394 53.077 52.037 -0.591 0.000 0.617 196 A CB -0.868 17.651 19.000 -0.801 0.000 0.827 196 A HN 0.453 nan 8.150 nan 0.000 0.443 197 H N 0.149 119.053 119.070 -0.278 0.000 2.289 197 H HA -0.153 4.405 4.556 0.004 0.000 0.294 197 H C 2.082 177.301 175.328 -0.180 0.000 1.095 197 H CA 1.948 57.880 56.048 -0.194 0.000 1.256 197 H CB -0.361 29.312 29.762 -0.148 0.000 1.359 197 H HN 0.480 nan 8.280 nan 0.000 0.487 198 K N 0.470 120.836 120.400 -0.057 0.000 2.020 198 K HA -0.159 4.163 4.320 0.005 0.000 0.212 198 K C 2.550 179.049 176.600 -0.168 0.000 1.050 198 K CA 1.179 57.417 56.287 -0.081 0.000 0.929 198 K CB -0.410 32.055 32.500 -0.058 0.000 0.714 198 K HN 0.170 nan 8.250 nan 0.000 0.443 199 L N 1.101 122.139 121.223 -0.310 0.000 2.012 199 L HA -0.234 4.108 4.340 0.005 0.000 0.210 199 L C 2.689 179.197 176.870 -0.604 0.000 1.073 199 L CA 1.425 55.916 54.840 -0.582 0.000 0.748 199 L CB -0.437 41.055 42.059 -0.945 0.000 0.891 199 L HN 0.251 nan 8.230 nan 0.000 0.431 200 K N -0.208 119.931 120.400 -0.435 0.000 2.211 200 K HA -0.130 4.193 4.320 0.005 0.000 0.204 200 K C 1.463 178.018 176.600 -0.075 0.000 1.047 200 K CA 1.128 57.292 56.287 -0.204 0.000 0.935 200 K CB 0.043 32.459 32.500 -0.141 0.000 0.728 200 K HN 0.140 nan 8.250 nan 0.000 0.452 201 S N 0.472 116.126 115.700 -0.075 0.000 2.768 201 S HA 0.081 4.554 4.470 0.005 0.000 0.246 201 S C -0.030 174.565 174.600 -0.008 0.000 1.006 201 S CA 0.570 58.756 58.200 -0.023 0.000 1.075 201 S CB -1.057 62.133 63.200 -0.016 0.000 0.786 201 S HN 0.664 nan 8.310 nan 0.000 0.468 202 H N 0.000 119.073 119.070 0.005 0.000 2.539 202 H HA 0.000 4.559 4.556 0.005 0.000 0.296 202 H CA 0.000 56.071 56.048 0.038 0.000 1.023 202 H CB 0.000 29.795 29.762 0.055 0.000 1.292 202 H HN 0.000 nan 8.280 nan 0.000 0.496