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 1a3u_1_A DATA FIRST_RESID 7 DATA SEQUENCE LHKEPATLIK AIDGDTXKLM YKGQPMTFRL 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 0.000 177.010 176.870 0.233 0.000 1.165 7 L CA 0.000 54.950 54.840 0.184 0.000 0.813 7 L CB 0.000 42.167 42.059 0.180 0.000 0.961 8 H N 3.745 122.894 119.070 0.132 0.000 2.538 8 H HA 0.301 nan 4.556 nan 0.000 0.353 8 H C -1.450 173.939 175.328 0.102 0.000 1.109 8 H CA -0.542 55.566 56.048 0.100 0.000 1.192 8 H CB 3.072 32.900 29.762 0.110 0.000 1.555 8 H HN 0.277 8.760 8.280 0.338 0.000 0.518 9 K N 2.646 122.925 120.400 -0.202 0.000 2.143 9 K HA 0.196 nan 4.320 nan 0.000 0.272 9 K C -0.895 175.502 176.600 -0.338 0.000 1.001 9 K CA -0.669 55.483 56.287 -0.225 0.000 0.915 9 K CB 1.000 33.341 32.500 -0.266 0.000 1.047 9 K HN 0.294 8.432 8.250 -0.187 0.000 0.458 10 E N 1.789 121.902 120.200 -0.144 0.000 2.317 10 E HA 0.487 nan 4.350 nan 0.000 0.270 10 E C -2.478 174.123 176.600 0.001 0.000 0.885 10 E CA -3.281 53.092 56.400 -0.045 0.000 0.760 10 E CB 2.575 32.380 29.700 0.176 0.000 1.227 10 E HN 0.258 8.560 8.360 -0.097 0.000 0.434 11 P HA 0.199 nan 4.420 nan 0.000 0.275 11 P C -2.295 175.044 177.300 0.064 0.000 1.228 11 P CA -0.065 63.043 63.100 0.012 0.000 0.786 11 P CB 0.475 32.176 31.700 0.001 0.000 0.927 12 A N 0.718 123.552 122.820 0.023 0.000 2.587 12 A HA 0.640 nan 4.320 nan 0.000 0.293 12 A C -2.324 175.259 177.584 -0.001 0.000 1.087 12 A CA -0.790 51.267 52.037 0.033 0.000 0.692 12 A CB 3.587 22.542 19.000 -0.074 0.000 1.291 12 A HN -0.021 8.124 8.150 -0.008 0.000 0.407 13 T N 1.443 116.006 114.554 0.014 0.000 2.809 13 T HA 0.435 nan 4.350 nan 0.000 0.284 13 T C -0.714 173.989 174.700 0.005 0.000 0.992 13 T CA -0.604 61.499 62.100 0.007 0.000 0.957 13 T CB 1.291 70.169 68.868 0.017 0.000 0.942 13 T HN -0.046 8.220 8.240 0.043 0.000 0.439 14 L N 7.118 128.336 121.223 -0.008 0.000 2.499 14 L HA 0.009 nan 4.340 nan 0.000 0.273 14 L C -0.968 175.910 176.870 0.012 0.000 1.195 14 L CA 1.449 56.286 54.840 -0.006 0.000 0.882 14 L CB 0.352 42.401 42.059 -0.015 0.000 1.133 14 L HN 0.606 8.828 8.230 -0.014 0.000 0.483 15 I N 5.608 126.194 120.570 0.026 0.000 3.136 15 I HA 0.045 nan 4.170 nan 0.000 0.262 15 I C -0.576 175.556 176.117 0.025 0.000 1.132 15 I CA 1.366 62.685 61.300 0.031 0.000 1.450 15 I CB 1.722 39.752 38.000 0.049 0.000 1.315 15 I HN 0.794 9.021 8.210 0.030 0.000 0.460 16 K N -0.703 119.714 120.400 0.027 0.000 2.570 16 K HA 0.195 nan 4.320 nan 0.000 0.256 16 K C -2.707 173.907 176.600 0.022 0.000 0.939 16 K CA 0.012 56.312 56.287 0.022 0.000 0.833 16 K CB 3.314 35.829 32.500 0.025 0.000 1.318 16 K HN -0.514 7.757 8.250 0.035 0.000 0.433 17 A N 6.589 129.418 122.820 0.014 0.000 2.276 17 A HA 0.398 nan 4.320 nan 0.000 0.300 17 A C -0.436 177.158 177.584 0.018 0.000 1.235 17 A CA -0.446 51.599 52.037 0.014 0.000 0.867 17 A CB -0.218 18.785 19.000 0.005 0.000 1.137 17 A HN 0.734 8.890 8.150 0.010 0.000 0.527 18 I N 3.150 123.733 120.570 0.022 0.000 2.494 18 I HA 0.048 nan 4.170 nan 0.000 0.250 18 I C 0.018 176.146 176.117 0.019 0.000 1.112 18 I CA 1.620 62.931 61.300 0.019 0.000 1.438 18 I CB 0.947 38.958 38.000 0.019 0.000 1.111 18 I HN 0.252 8.478 8.210 0.027 0.000 0.431 19 D N -3.761 116.653 120.400 0.023 0.000 2.970 19 D HA 0.105 nan 4.640 nan 0.000 0.344 19 D C 1.207 177.530 176.300 0.037 0.000 1.365 19 D CA -0.884 53.133 54.000 0.028 0.000 0.910 19 D CB 0.599 41.413 40.800 0.024 0.000 1.445 19 D HN -0.345 8.040 8.370 0.025 0.000 0.532 20 G N -2.915 105.913 108.800 0.047 0.000 2.475 20 G HA2 -0.325 nan 3.960 nan 0.000 0.220 20 G HA3 -0.325 nan 3.960 nan 0.000 0.220 20 G C -0.266 174.668 174.900 0.056 0.000 1.125 20 G CA 2.463 47.600 45.100 0.063 0.000 0.755 20 G HN 0.265 8.581 8.290 0.044 0.000 0.565 21 D N -4.069 116.356 120.400 0.043 0.000 2.520 21 D HA 0.205 nan 4.640 nan 0.000 0.223 21 D C -0.710 175.610 176.300 0.034 0.000 1.186 21 D CA -0.219 53.804 54.000 0.040 0.000 0.821 21 D CB 1.066 41.893 40.800 0.044 0.000 1.072 21 D HN -0.568 7.997 8.370 0.037 -0.172 0.518 25 L N 0.494 121.826 121.223 0.182 0.000 2.350 25 L HA 0.805 nan 4.340 nan 0.000 0.260 25 L C -1.987 174.993 176.870 0.184 0.000 1.015 25 L CA -1.398 53.517 54.840 0.125 0.000 0.821 25 L CB 4.120 46.182 42.059 0.005 0.000 1.370 25 L HN 0.858 9.255 8.230 0.279 0.000 0.416 26 M N 1.758 121.437 119.600 0.132 0.000 2.094 26 M HA 0.281 nan 4.480 nan 0.000 0.348 26 M C -2.158 174.262 176.300 0.200 0.000 1.267 26 M CA -1.571 53.814 55.300 0.142 0.000 1.125 26 M CB 0.110 32.756 32.600 0.077 0.000 1.527 26 M HN 0.574 8.805 8.290 0.085 0.110 0.447 27 Y N 8.718 129.101 120.300 0.139 0.000 2.328 27 Y HA 0.217 nan 4.550 nan 0.000 0.336 27 Y C -1.020 174.966 175.900 0.143 0.000 0.960 27 Y CA -1.214 56.982 58.100 0.161 0.000 1.134 27 Y CB 2.208 40.869 38.460 0.336 0.000 1.166 27 Y HN 1.006 9.411 8.280 0.356 0.088 0.464 28 K N 9.207 129.303 120.400 -0.506 0.000 3.148 28 K HA -0.379 nan 4.320 nan 0.000 0.267 28 K C -0.420 176.089 176.600 -0.152 0.000 0.996 28 K CA 0.428 56.466 56.287 -0.414 0.000 0.737 28 K CB -2.029 30.104 32.500 -0.611 0.000 1.308 28 K HN 1.096 9.098 8.250 -0.415 0.000 0.470 29 G N -5.065 103.692 108.800 -0.071 0.000 2.155 29 G HA2 -0.376 nan 3.960 nan 0.000 0.257 29 G HA3 -0.376 nan 3.960 nan 0.000 0.257 29 G C -0.852 174.057 174.900 0.016 0.000 0.983 29 G CA 0.107 45.196 45.100 -0.018 0.000 0.676 29 G HN 0.394 8.643 8.290 -0.069 0.000 0.528 30 Q N -1.623 118.206 119.800 0.049 0.000 2.347 30 Q HA 0.479 nan 4.340 nan 0.000 0.271 30 Q C -2.946 173.136 176.000 0.137 0.000 1.064 30 Q CA -3.686 52.167 55.803 0.083 0.000 0.800 30 Q CB 1.348 30.136 28.738 0.084 0.000 1.304 30 Q HN -0.282 7.841 8.270 0.050 0.177 0.438 31 P HA 0.283 nan 4.420 nan 0.000 0.276 31 P C -1.246 176.143 177.300 0.148 0.000 1.235 31 P CA 0.009 63.187 63.100 0.129 0.000 0.772 31 P CB 0.519 32.271 31.700 0.086 0.000 0.871 32 M N 4.107 123.829 119.600 0.202 0.000 2.520 32 M HA 0.233 nan 4.480 nan 0.000 0.283 32 M C -1.634 174.778 176.300 0.186 0.000 1.237 32 M CA -0.242 55.158 55.300 0.167 0.000 0.885 32 M CB 5.327 38.047 32.600 0.200 0.000 1.727 32 M HN 0.807 9.242 8.290 0.242 0.000 0.468 33 T N 1.475 116.072 114.554 0.072 0.000 2.799 33 T HA 0.444 nan 4.350 nan 0.000 0.286 33 T C -1.294 173.413 174.700 0.012 0.000 0.973 33 T CA -1.815 60.340 62.100 0.092 0.000 1.035 33 T CB 0.788 69.681 68.868 0.043 0.000 0.932 33 T HN 0.391 8.637 8.240 0.009 0.000 0.469 34 F N 4.205 124.156 119.950 0.002 0.000 2.507 34 F HA 0.778 nan 4.527 nan 0.000 0.327 34 F C -1.092 174.691 175.800 -0.030 0.000 1.068 34 F CA -1.110 56.877 58.000 -0.021 0.000 0.965 34 F CB 3.287 42.253 39.000 -0.057 0.000 1.192 34 F HN 0.170 8.661 8.300 0.318 0.000 0.476 35 R N 1.935 122.507 120.500 0.120 0.000 2.513 35 R HA 0.419 nan 4.340 nan 0.000 0.301 35 R C -1.465 174.862 176.300 0.045 0.000 0.968 35 R CA -2.113 54.016 56.100 0.048 0.000 0.872 35 R CB 2.797 33.089 30.300 -0.013 0.000 1.177 35 R HN 0.865 9.196 8.270 0.102 0.000 0.444 36 L N 5.626 126.867 121.223 0.029 0.000 2.499 36 L HA 0.064 nan 4.340 nan 0.000 0.273 36 L C -0.072 176.782 176.870 -0.028 0.000 1.195 36 L CA 0.420 55.260 54.840 0.000 0.000 0.882 36 L CB -0.174 41.896 42.059 0.019 0.000 1.133 36 L HN 0.256 8.506 8.230 0.033 0.000 0.483 37 L N 3.768 124.916 121.223 -0.125 0.000 2.439 37 L HA -0.163 nan 4.340 nan 0.000 0.269 37 L C 0.288 177.145 176.870 -0.022 0.000 1.179 37 L CA 0.839 55.576 54.840 -0.171 0.000 0.828 37 L CB 0.435 42.155 42.059 -0.566 0.000 1.106 37 L HN 0.096 8.214 8.230 -0.187 0.000 0.467 38 L N -3.833 117.407 121.223 0.028 0.000 4.625 38 L HA -0.322 nan 4.340 nan 0.000 0.428 38 L C -0.726 176.193 176.870 0.081 0.000 1.129 38 L CA 0.780 55.664 54.840 0.074 0.000 0.978 38 L CB -1.889 40.258 42.059 0.147 0.000 2.043 38 L HN 0.464 8.697 8.230 0.004 0.000 0.847 39 V N -9.218 110.756 119.914 0.101 0.000 3.130 39 V HA 0.762 nan 4.120 nan 0.000 0.310 39 V C -2.309 173.864 176.094 0.132 0.000 1.158 39 V CA -3.034 59.319 62.300 0.088 0.000 1.029 39 V CB 4.444 36.308 31.823 0.069 0.000 1.057 39 V HN -0.979 7.231 8.190 0.109 0.045 0.436 40 D N 0.648 121.097 120.400 0.081 0.000 2.616 40 D HA 0.506 nan 4.640 nan 0.000 0.238 40 D C -1.234 175.088 176.300 0.036 0.000 1.354 40 D CA -0.694 53.367 54.000 0.102 0.000 0.970 40 D CB 3.553 44.409 40.800 0.092 0.000 1.369 40 D HN 0.074 8.469 8.370 0.041 0.000 0.585 41 T N 2.222 116.801 114.554 0.042 0.000 2.922 41 T HA 0.514 nan 4.350 nan 0.000 0.285 41 T C -1.496 173.216 174.700 0.020 0.000 1.005 41 T CA -3.356 58.755 62.100 0.018 0.000 1.061 41 T CB -0.753 68.135 68.868 0.033 0.000 1.007 41 T HN -0.256 8.264 8.240 0.060 -0.244 0.502 42 P HA -0.081 nan 4.420 nan 0.000 0.267 42 P C -1.311 176.002 177.300 0.022 0.000 1.200 42 P CA -0.322 62.787 63.100 0.014 0.000 0.772 42 P CB 0.599 32.314 31.700 0.024 0.000 0.855 43 E N 2.460 122.672 120.200 0.020 0.000 2.398 43 E HA -0.129 nan 4.350 nan 0.000 0.263 43 E C 0.816 177.428 176.600 0.021 0.000 1.046 43 E CA 0.603 57.019 56.400 0.026 0.000 0.908 43 E CB 1.680 31.401 29.700 0.035 0.000 0.963 43 E HN -0.207 8.465 8.360 0.016 -0.302 0.431 44 T N -2.332 112.236 114.554 0.023 0.000 3.130 44 T HA 0.271 nan 4.350 nan 0.000 0.288 44 T C -0.279 174.429 174.700 0.015 0.000 0.936 44 T CA 0.074 62.182 62.100 0.014 0.000 0.897 44 T CB 0.311 69.186 68.868 0.012 0.000 1.178 44 T HN 0.067 8.323 8.240 0.027 0.000 0.543 45 K N 0.626 121.043 120.400 0.028 0.000 4.563 45 K HA 0.272 nan 4.320 nan 0.000 0.275 45 K C -0.610 176.017 176.600 0.045 0.000 1.045 45 K CA -1.385 54.917 56.287 0.025 0.000 1.901 45 K CB 1.480 33.996 32.500 0.026 0.000 3.095 45 K HN -0.539 7.954 8.250 0.040 -0.218 0.770 46 H N 3.370 122.426 119.070 -0.024 0.000 3.050 46 H HA -0.178 nan 4.556 nan 0.000 0.241 46 H C -0.321 175.000 175.328 -0.012 0.000 0.757 46 H CA 0.184 56.219 56.048 -0.021 0.000 1.477 46 H CB -0.246 29.500 29.762 -0.028 0.000 1.313 46 H HN 0.012 8.408 8.280 0.132 -0.036 0.480 47 P HA -0.210 nan 4.420 nan 0.000 0.217 47 P C -0.338 176.989 177.300 0.046 0.000 1.151 47 P CA 2.056 65.090 63.100 -0.110 0.000 0.849 47 P CB 0.094 31.677 31.700 -0.194 0.000 0.787 48 K N -4.280 116.267 120.400 0.245 0.000 2.706 48 K HA -0.130 nan 4.320 nan 0.000 0.217 48 K C 0.039 176.756 176.600 0.194 0.000 1.019 48 K CA 1.000 57.443 56.287 0.261 0.000 1.181 48 K CB 0.006 32.715 32.500 0.348 0.000 0.940 48 K HN -0.399 7.943 8.250 0.194 0.024 0.491 49 K N -4.417 116.084 120.400 0.168 0.000 3.019 49 K HA 0.092 nan 4.320 nan 0.000 0.192 49 K C -0.056 176.578 176.600 0.055 0.000 1.680 49 K CA 0.237 56.578 56.287 0.090 0.000 1.375 49 K CB 3.209 35.763 32.500 0.089 0.000 1.968 49 K HN -0.487 7.728 8.250 0.156 0.129 0.624 50 G N 0.839 109.674 108.800 0.057 0.000 2.693 50 G HA2 -0.389 nan 3.960 nan 0.000 0.226 50 G HA3 -0.389 nan 3.960 nan 0.000 0.226 50 G C -1.372 173.537 174.900 0.015 0.000 1.354 50 G CA -0.331 44.782 45.100 0.022 0.000 0.873 50 G HN -0.381 7.853 8.290 0.088 0.110 0.562 51 V N 2.404 122.317 119.914 -0.002 0.000 2.276 51 V HA -0.064 nan 4.120 nan 0.000 0.249 51 V C -0.254 175.827 176.094 -0.023 0.000 1.160 51 V CA -0.403 61.890 62.300 -0.010 0.000 1.042 51 V CB -1.483 30.328 31.823 -0.019 0.000 1.224 51 V HN 0.084 8.270 8.190 -0.007 0.000 0.496 52 E N 6.882 127.073 120.200 -0.015 0.000 2.408 52 E HA -0.035 nan 4.350 nan 0.000 0.259 52 E C -0.443 176.124 176.600 -0.055 0.000 1.110 52 E CA -0.487 55.897 56.400 -0.027 0.000 0.929 52 E CB 1.328 31.022 29.700 -0.010 0.000 0.971 52 E HN -0.097 8.262 8.360 -0.002 0.000 0.438 53 K N 0.828 121.175 120.400 -0.089 0.000 2.412 53 K HA -0.150 nan 4.320 nan 0.000 0.281 53 K C -0.549 175.965 176.600 -0.143 0.000 1.027 53 K CA 1.024 57.181 56.287 -0.216 0.000 0.989 53 K CB -0.421 31.909 32.500 -0.282 0.000 0.935 53 K HN 0.257 8.466 8.250 -0.068 0.000 0.475 54 Y N -0.202 120.060 120.300 -0.064 0.000 4.936 54 Y HA -0.344 nan 4.550 nan 0.000 0.266 54 Y C 0.816 176.684 175.900 -0.053 0.000 0.909 54 Y CA 1.565 59.622 58.100 -0.072 0.000 1.828 54 Y CB -2.020 36.371 38.460 -0.115 0.000 1.283 54 Y HN -0.025 8.065 8.280 -0.413 -0.057 0.511 55 G N -0.731 108.095 108.800 0.043 0.000 2.433 55 G HA2 -0.208 nan 3.960 nan 0.000 0.216 55 G HA3 -0.208 nan 3.960 nan 0.000 0.216 55 G C -1.606 173.315 174.900 0.036 0.000 1.186 55 G CA 2.684 47.804 45.100 0.034 0.000 0.779 55 G HN -0.115 8.082 8.290 -0.007 0.089 0.543 56 P HA -0.193 nan 4.420 nan 0.000 0.217 56 P C 1.486 178.816 177.300 0.050 0.000 1.150 56 P CA 2.464 65.576 63.100 0.020 0.000 0.832 56 P CB -0.168 31.529 31.700 -0.005 0.000 0.787 57 E N -1.679 118.562 120.200 0.068 0.000 2.051 57 E HA -0.338 nan 4.350 nan 0.000 0.192 57 E C 1.919 178.594 176.600 0.126 0.000 0.991 57 E CA 3.604 60.069 56.400 0.108 0.000 0.799 57 E CB -1.168 28.636 29.700 0.173 0.000 0.748 57 E HN 0.007 8.302 8.360 0.055 0.097 0.449 58 A N -0.944 121.940 122.820 0.107 0.000 1.933 58 A HA -0.240 nan 4.320 nan 0.000 0.218 58 A C 2.463 180.135 177.584 0.146 0.000 1.175 58 A CA 3.082 55.188 52.037 0.114 0.000 0.628 58 A CB -0.785 18.255 19.000 0.067 0.000 0.814 58 A HN 0.323 8.534 8.150 0.103 0.000 0.444 59 S N -0.512 115.247 115.700 0.099 0.000 2.368 59 S HA -0.355 nan 4.470 nan 0.000 0.224 59 S C 1.940 176.589 174.600 0.082 0.000 1.029 59 S CA 4.273 62.519 58.200 0.077 0.000 0.988 59 S CB -0.332 62.897 63.200 0.049 0.000 0.838 59 S HN -0.335 8.014 8.310 0.082 0.010 0.462 60 A N 1.786 124.664 122.820 0.097 0.000 1.873 60 A HA -0.193 nan 4.320 nan 0.000 0.215 60 A C 1.571 179.222 177.584 0.111 0.000 1.186 60 A CA 2.881 54.970 52.037 0.087 0.000 0.616 60 A CB -0.851 18.201 19.000 0.087 0.000 0.823 60 A HN -0.309 7.823 8.150 0.099 0.078 0.442 61 F N -1.385 118.572 119.950 0.012 0.000 2.069 61 F HA -0.464 nan 4.527 nan 0.000 0.298 61 F C 1.828 177.630 175.800 0.003 0.000 1.113 61 F CA 3.933 61.938 58.000 0.008 0.000 1.214 61 F CB 0.091 39.096 39.000 0.008 0.000 0.978 61 F HN 0.101 8.580 8.300 0.298 0.000 0.474 62 T N 1.985 116.579 114.554 0.066 0.000 2.708 62 T HA -0.434 nan 4.350 nan 0.000 0.266 62 T C 1.770 176.421 174.700 -0.083 0.000 1.037 62 T CA 5.084 67.165 62.100 -0.033 0.000 1.146 62 T CB -0.518 68.398 68.868 0.079 0.000 0.865 62 T HN -0.285 8.109 8.240 0.255 0.000 0.435 63 K N 0.837 121.217 120.400 -0.034 0.000 2.032 63 K HA -0.442 nan 4.320 nan 0.000 0.209 63 K C 2.072 178.633 176.600 -0.065 0.000 1.048 63 K CA 3.697 59.963 56.287 -0.034 0.000 0.927 63 K CB -0.038 32.458 32.500 -0.008 0.000 0.712 63 K HN -0.121 8.132 8.250 0.005 0.000 0.441 64 K N -1.479 118.869 120.400 -0.087 0.000 2.009 64 K HA -0.377 nan 4.320 nan 0.000 0.210 64 K C 2.370 178.887 176.600 -0.138 0.000 1.049 64 K CA 3.249 59.475 56.287 -0.101 0.000 0.929 64 K CB -0.176 32.260 32.500 -0.106 0.000 0.714 64 K HN -0.544 7.660 8.250 -0.078 0.000 0.440 65 M N -1.529 117.935 119.600 -0.227 0.000 2.106 65 M HA -0.411 nan 4.480 nan 0.000 0.259 65 M C 1.426 177.646 176.300 -0.134 0.000 1.068 65 M CA 3.643 58.804 55.300 -0.231 0.000 1.100 65 M CB 0.346 32.726 32.600 -0.367 0.000 1.351 65 M HN -0.706 7.406 8.290 -0.296 0.000 0.404 66 V N -9.435 110.415 119.914 -0.106 0.000 2.878 66 V HA 0.092 nan 4.120 nan 0.000 0.250 66 V C 2.408 178.471 176.094 -0.052 0.000 1.075 66 V CA 1.537 63.796 62.300 -0.069 0.000 1.096 66 V CB -0.095 31.694 31.823 -0.056 0.000 0.724 66 V HN -0.404 7.716 8.190 -0.116 0.000 0.467 67 E N 1.544 121.713 120.200 -0.051 0.000 2.274 67 E HA -0.203 nan 4.350 nan 0.000 0.194 67 E C 1.482 178.061 176.600 -0.035 0.000 0.996 67 E CA 2.503 58.881 56.400 -0.036 0.000 0.840 67 E CB -0.089 29.593 29.700 -0.031 0.000 0.772 67 E HN 0.329 8.651 8.360 -0.063 0.000 0.491 68 N N -2.449 116.224 118.700 -0.044 0.000 2.235 68 N HA 0.051 nan 4.740 nan 0.000 0.209 68 N C -1.400 174.089 175.510 -0.035 0.000 1.122 68 N CA -0.255 52.773 53.050 -0.038 0.000 0.845 68 N CB 0.455 38.916 38.487 -0.043 0.000 1.004 68 N HN -0.602 7.715 8.380 -0.058 0.028 0.499 69 A N -1.057 121.742 122.820 -0.036 0.000 2.354 69 A HA 0.126 nan 4.320 nan 0.000 0.269 69 A C -0.319 177.252 177.584 -0.022 0.000 1.109 69 A CA -0.518 51.501 52.037 -0.030 0.000 0.800 69 A CB 0.765 19.746 19.000 -0.032 0.000 1.045 69 A HN -0.579 7.372 8.150 -0.038 0.175 0.489 70 K N 0.075 120.464 120.400 -0.018 0.000 2.211 70 K HA -0.097 nan 4.320 nan 0.000 0.201 70 K C 0.119 176.711 176.600 -0.014 0.000 1.052 70 K CA 1.371 57.649 56.287 -0.015 0.000 0.973 70 K CB 0.633 33.126 32.500 -0.013 0.000 0.766 70 K HN 0.067 8.746 8.250 -0.018 -0.439 0.466 71 K N -1.480 118.911 120.400 -0.015 0.000 2.482 71 K HA 0.285 nan 4.320 nan 0.000 0.251 71 K C -2.113 174.480 176.600 -0.012 0.000 0.936 71 K CA -0.610 55.667 56.287 -0.015 0.000 0.791 71 K CB 3.008 35.498 32.500 -0.018 0.000 1.213 71 K HN -0.518 7.920 8.250 -0.014 -0.196 0.428 72 I N 3.239 123.798 120.570 -0.018 0.000 2.474 72 I HA 0.558 nan 4.170 nan 0.000 0.294 72 I C -1.522 174.578 176.117 -0.029 0.000 1.005 72 I CA -0.975 60.311 61.300 -0.022 0.000 1.113 72 I CB 2.655 40.628 38.000 -0.045 0.000 1.289 72 I HN 0.649 8.847 8.210 -0.020 0.000 0.436 73 E N 4.579 124.774 120.200 -0.008 0.000 2.314 73 E HA 0.732 nan 4.350 nan 0.000 0.272 73 E C -1.701 174.885 176.600 -0.023 0.000 0.884 73 E CA -1.525 54.859 56.400 -0.027 0.000 0.753 73 E CB 3.941 33.610 29.700 -0.053 0.000 1.213 73 E HN 0.072 8.454 8.360 0.037 0.000 0.432 74 V N -1.140 118.689 119.914 -0.142 0.000 2.513 74 V HA 0.810 nan 4.120 nan 0.000 0.299 74 V C -1.982 173.981 176.094 -0.219 0.000 1.035 74 V CA -3.019 59.100 62.300 -0.303 0.000 0.889 74 V CB 1.705 33.090 31.823 -0.731 0.000 0.988 74 V HN 0.988 8.999 8.190 -0.126 0.103 0.440 75 E N 6.197 126.336 120.200 -0.103 0.000 2.235 75 E HA 0.533 nan 4.350 nan 0.000 0.252 75 E C -1.200 175.423 176.600 0.039 0.000 0.886 75 E CA -1.924 54.525 56.400 0.081 0.000 0.767 75 E CB 3.517 33.458 29.700 0.402 0.000 1.205 75 E HN 0.444 8.767 8.360 -0.062 0.000 0.421 76 F N 5.878 125.941 119.950 0.189 0.000 2.410 76 F HA 0.185 nan 4.527 nan 0.000 0.334 76 F C -0.381 175.525 175.800 0.178 0.000 1.134 76 F CA 1.376 59.458 58.000 0.136 0.000 1.227 76 F CB 0.511 39.572 39.000 0.102 0.000 1.194 76 F HN 0.365 8.765 8.300 0.166 0.000 0.571 77 D N 0.885 121.478 120.400 0.321 0.000 2.453 77 D HA 0.047 nan 4.640 nan 0.000 0.282 77 D C 0.083 176.501 176.300 0.198 0.000 1.222 77 D CA -0.859 53.299 54.000 0.262 0.000 1.079 77 D CB 1.837 42.757 40.800 0.200 0.000 1.128 77 D HN 0.277 8.820 8.370 0.287 0.000 0.568 78 K N -1.133 119.350 120.400 0.138 0.000 2.361 78 K HA 0.098 nan 4.320 nan 0.000 0.196 78 K C 0.891 177.535 176.600 0.073 0.000 1.039 78 K CA 0.573 56.919 56.287 0.098 0.000 1.001 78 K CB 0.639 33.184 32.500 0.075 0.000 0.795 78 K HN 0.389 8.718 8.250 0.131 0.000 0.495 79 G N -0.694 108.152 108.800 0.078 0.000 2.829 79 G HA2 0.173 nan 3.960 nan 0.000 0.173 79 G HA3 0.173 nan 3.960 nan 0.000 0.173 79 G C -2.395 172.527 174.900 0.037 0.000 1.476 79 G CA -0.735 44.398 45.100 0.055 0.000 1.072 79 G HN -0.196 8.434 8.290 0.096 -0.282 0.577 80 Q N -1.281 118.534 119.800 0.026 0.000 2.361 80 Q HA -0.026 nan 4.340 nan 0.000 0.276 80 Q C -0.065 175.938 176.000 0.006 0.000 1.022 80 Q CA 0.954 56.756 55.803 -0.003 0.000 0.898 80 Q CB 0.477 29.208 28.738 -0.012 0.000 1.246 80 Q HN -0.085 8.205 8.270 0.034 0.000 0.410 81 R N -0.728 119.738 120.500 -0.057 0.000 2.300 81 R HA 0.005 nan 4.340 nan 0.000 0.199 81 R C -0.639 175.645 176.300 -0.026 0.000 0.920 81 R CA 0.660 56.717 56.100 -0.073 0.000 1.046 81 R CB 0.584 30.624 30.300 -0.434 0.000 0.984 81 R HN 0.552 8.768 8.270 -0.090 0.000 0.493 82 T N -6.811 107.713 114.554 -0.051 0.000 2.903 82 T HA 0.454 nan 4.350 nan 0.000 0.299 82 T C -1.464 173.211 174.700 -0.041 0.000 1.093 82 T CA -2.691 59.371 62.100 -0.064 0.000 1.002 82 T CB 2.726 71.541 68.868 -0.089 0.000 1.127 82 T HN -0.702 7.506 8.240 -0.053 0.000 0.488 83 D N 2.093 122.475 120.400 -0.030 0.000 2.511 83 D HA 0.302 nan 4.640 nan 0.000 0.276 83 D C 1.309 177.572 176.300 -0.062 0.000 1.220 83 D CA -2.016 51.973 54.000 -0.019 0.000 1.077 83 D CB 1.106 41.924 40.800 0.030 0.000 1.126 83 D HN 0.203 8.552 8.370 -0.036 0.000 0.583 84 K N -2.798 117.521 120.400 -0.135 0.000 2.281 84 K HA -0.249 nan 4.320 nan 0.000 0.203 84 K C 0.350 176.734 176.600 -0.361 0.000 1.046 84 K CA 2.562 58.678 56.287 -0.285 0.000 0.938 84 K CB -0.465 31.786 32.500 -0.414 0.000 0.737 84 K HN 0.534 8.716 8.250 -0.113 0.000 0.458 85 Y N -1.554 118.712 120.300 -0.056 0.000 2.466 85 Y HA -0.011 nan 4.550 nan 0.000 0.272 85 Y C 0.472 176.340 175.900 -0.052 0.000 1.169 85 Y CA -0.283 57.788 58.100 -0.047 0.000 1.285 85 Y CB -0.093 38.340 38.460 -0.046 0.000 1.078 85 Y HN -0.615 7.806 8.280 0.018 -0.130 0.523 86 G N -1.485 107.332 108.800 0.028 0.000 2.143 86 G HA2 -0.494 nan 3.960 nan 0.000 0.249 86 G HA3 -0.494 nan 3.960 nan 0.000 0.249 86 G C -0.728 174.144 174.900 -0.046 0.000 0.981 86 G CA 0.037 45.129 45.100 -0.014 0.000 0.665 86 G HN -0.241 7.859 8.290 -0.014 0.181 0.528 87 R N 0.602 121.080 120.500 -0.036 0.000 2.357 87 R HA 0.094 nan 4.340 nan 0.000 0.296 87 R C 0.133 176.292 176.300 -0.236 0.000 1.052 87 R CA -0.919 55.108 56.100 -0.122 0.000 0.988 87 R CB 0.567 30.836 30.300 -0.052 0.000 1.025 87 R HN -0.436 8.067 8.270 0.027 -0.217 0.469 88 G N 1.805 110.263 108.800 -0.570 0.000 2.441 88 G HA2 0.132 nan 3.960 nan 0.000 0.243 88 G HA3 0.132 nan 3.960 nan 0.000 0.243 88 G C -2.283 172.456 174.900 -0.269 0.000 1.281 88 G CA -0.097 44.562 45.100 -0.735 0.000 0.854 88 G HN 0.427 8.291 8.290 -0.708 0.000 0.560 89 L N 4.333 125.579 121.223 0.037 0.000 2.319 89 L HA 0.609 nan 4.340 nan 0.000 0.281 89 L C -2.239 174.678 176.870 0.079 0.000 1.005 89 L CA -0.742 54.137 54.840 0.066 0.000 0.828 89 L CB 0.352 42.438 42.059 0.046 0.000 1.227 89 L HN 0.167 8.405 8.230 0.167 0.092 0.415 90 A N 1.850 124.643 122.820 -0.046 0.000 2.581 90 A HA 0.605 nan 4.320 nan 0.000 0.290 90 A C -2.296 175.111 177.584 -0.294 0.000 1.119 90 A CA -0.439 51.458 52.037 -0.233 0.000 0.670 90 A CB 3.523 22.300 19.000 -0.372 0.000 1.280 90 A HN -0.197 7.950 8.150 -0.006 0.000 0.425 91 Y N -2.321 117.965 120.300 -0.022 0.000 2.335 91 Y HA 0.442 nan 4.550 nan 0.000 0.339 91 Y C -1.097 174.706 175.900 -0.163 0.000 0.987 91 Y CA -0.822 57.234 58.100 -0.072 0.000 1.140 91 Y CB 0.953 39.445 38.460 0.054 0.000 1.173 91 Y HN 0.243 8.413 8.280 -0.004 0.107 0.486 92 I N 2.963 123.453 120.570 -0.133 0.000 2.404 92 I HA 0.417 nan 4.170 nan 0.000 0.293 92 I C -1.585 174.389 176.117 -0.238 0.000 0.992 92 I CA -1.102 60.120 61.300 -0.131 0.000 1.149 92 I CB 2.451 40.361 38.000 -0.150 0.000 1.315 92 I HN 0.072 8.455 8.210 -0.126 -0.249 0.446 93 Y N 5.833 126.102 120.300 -0.052 0.000 2.377 93 Y HA 0.521 nan 4.550 nan 0.000 0.339 93 Y C -1.618 174.249 175.900 -0.056 0.000 1.011 93 Y CA -2.181 55.895 58.100 -0.040 0.000 1.093 93 Y CB 2.334 40.769 38.460 -0.041 0.000 1.201 93 Y HN 0.668 9.129 8.280 0.301 0.000 0.455 94 A N 2.133 125.000 122.820 0.079 0.000 2.267 94 A HA 0.362 nan 4.320 nan 0.000 0.315 94 A C -0.795 176.810 177.584 0.034 0.000 1.297 94 A CA -1.438 50.612 52.037 0.022 0.000 0.865 94 A CB 0.823 19.804 19.000 -0.030 0.000 1.165 94 A HN 0.893 8.986 8.150 0.063 0.096 0.513 95 D N 6.008 126.423 120.400 0.025 0.000 2.689 95 D HA -0.398 nan 4.640 nan 0.000 0.237 95 D C 0.143 176.462 176.300 0.032 0.000 1.148 95 D CA 1.544 55.553 54.000 0.015 0.000 0.656 95 D CB -1.774 39.026 40.800 -0.001 0.000 1.050 95 D HN 0.936 9.317 8.370 0.018 0.000 0.426 96 G N -5.893 102.943 108.800 0.060 0.000 2.184 96 G HA2 -0.533 nan 3.960 nan 0.000 0.264 96 G HA3 -0.533 nan 3.960 nan 0.000 0.264 96 G C -1.172 173.837 174.900 0.183 0.000 0.975 96 G CA 0.105 45.245 45.100 0.067 0.000 0.642 96 G HN 0.456 8.781 8.290 0.071 0.008 0.536 97 K N 1.662 122.163 120.400 0.168 0.000 2.240 97 K HA 0.218 nan 4.320 nan 0.000 0.271 97 K C -1.205 175.441 176.600 0.077 0.000 1.018 97 K CA -1.736 54.630 56.287 0.131 0.000 0.874 97 K CB 1.355 33.889 32.500 0.056 0.000 1.098 97 K HN -0.184 7.946 8.250 0.121 0.192 0.458 98 M N 6.600 126.177 119.600 -0.038 0.000 2.251 98 M HA -0.064 nan 4.480 nan 0.000 0.346 98 M C 0.570 176.763 176.300 -0.178 0.000 1.499 98 M CA 0.927 55.974 55.300 -0.422 0.000 1.128 98 M CB 0.481 32.772 32.600 -0.515 0.000 1.809 98 M HN 0.713 9.040 8.290 0.061 0.000 0.464 99 V N 7.309 127.125 119.914 -0.164 0.000 2.407 99 V HA -0.579 nan 4.120 nan 0.000 0.248 99 V C 1.585 177.680 176.094 0.002 0.000 1.055 99 V CA 4.438 66.713 62.300 -0.042 0.000 1.049 99 V CB -0.885 30.914 31.823 -0.040 0.000 0.662 99 V HN 1.012 9.057 8.190 -0.242 0.000 0.455 100 N N -1.283 117.399 118.700 -0.030 0.000 2.061 100 N HA -0.400 nan 4.740 nan 0.000 0.193 100 N C 1.881 177.404 175.510 0.023 0.000 1.030 100 N CA 3.727 56.795 53.050 0.031 0.000 0.856 100 N CB -0.759 37.791 38.487 0.106 0.000 1.023 100 N HN -0.091 8.219 8.380 -0.096 0.013 0.424 101 E N 0.021 120.214 120.200 -0.011 0.000 2.072 101 E HA -0.260 nan 4.350 nan 0.000 0.191 101 E C 1.433 178.029 176.600 -0.008 0.000 0.985 101 E CA 2.481 58.852 56.400 -0.049 0.000 0.801 101 E CB -0.291 29.373 29.700 -0.059 0.000 0.750 101 E HN -0.526 7.812 8.360 -0.037 0.000 0.452 102 A N 0.085 122.936 122.820 0.052 0.000 1.892 102 A HA -0.290 nan 4.320 nan 0.000 0.218 102 A C 2.546 180.205 177.584 0.124 0.000 1.188 102 A CA 3.143 55.267 52.037 0.146 0.000 0.631 102 A CB -0.830 18.318 19.000 0.247 0.000 0.822 102 A HN -0.287 7.886 8.150 0.038 0.000 0.447 103 L N -2.741 118.553 121.223 0.119 0.000 2.017 103 L HA -0.417 nan 4.340 nan 0.000 0.208 103 L C 2.149 178.981 176.870 -0.064 0.000 1.073 103 L CA 3.154 58.000 54.840 0.010 0.000 0.745 103 L CB -0.188 41.910 42.059 0.065 0.000 0.894 103 L HN -0.142 8.166 8.230 0.129 0.000 0.432 104 V N -0.868 119.036 119.914 -0.017 0.000 2.343 104 V HA -0.430 nan 4.120 nan 0.000 0.247 104 V C 2.978 179.066 176.094 -0.010 0.000 1.051 104 V CA 3.957 66.258 62.300 0.001 0.000 1.036 104 V CB -0.794 31.027 31.823 -0.003 0.000 0.654 104 V HN -0.617 7.574 8.190 0.002 0.000 0.451 105 R N 0.242 120.716 120.500 -0.045 0.000 2.152 105 R HA -0.213 nan 4.340 nan 0.000 0.232 105 R C 1.714 177.973 176.300 -0.069 0.000 1.117 105 R CA 2.133 58.203 56.100 -0.050 0.000 0.981 105 R CB -0.331 29.944 30.300 -0.041 0.000 0.870 105 R HN 0.266 8.510 8.270 -0.043 0.000 0.451 106 Q N -4.312 115.400 119.800 -0.147 0.000 2.403 106 Q HA 0.088 nan 4.340 nan 0.000 0.203 106 Q C 0.628 176.502 176.000 -0.210 0.000 0.932 106 Q CA -0.820 54.839 55.803 -0.241 0.000 0.945 106 Q CB 0.097 28.505 28.738 -0.551 0.000 1.045 106 Q HN -0.662 7.489 8.270 -0.162 0.021 0.511 107 G N -2.408 106.332 108.800 -0.100 0.000 2.221 107 G HA2 -0.360 nan 3.960 nan 0.000 0.265 107 G HA3 -0.360 nan 3.960 nan 0.000 0.265 107 G C -0.577 174.120 174.900 -0.340 0.000 1.041 107 G CA 0.902 45.943 45.100 -0.100 0.000 0.807 107 G HN -0.323 7.755 8.290 -0.041 0.188 0.502 108 L N -2.985 118.074 121.223 -0.273 0.000 2.693 108 L HA 0.233 nan 4.340 nan 0.000 0.235 108 L C -1.761 175.016 176.870 -0.156 0.000 1.127 108 L CA -0.667 54.020 54.840 -0.255 0.000 0.914 108 L CB 0.279 42.186 42.059 -0.253 0.000 1.193 108 L HN -0.245 7.837 8.230 -0.217 0.018 0.502 109 A N -3.412 119.329 122.820 -0.132 0.000 2.610 109 A HA 0.341 nan 4.320 nan 0.000 0.291 109 A C -2.642 174.923 177.584 -0.030 0.000 1.086 109 A CA -0.689 51.306 52.037 -0.069 0.000 0.677 109 A CB 2.794 21.788 19.000 -0.010 0.000 1.278 109 A HN -0.843 7.175 8.150 -0.129 0.054 0.414 110 K N -1.880 118.514 120.400 -0.009 0.000 2.281 110 K HA 0.574 nan 4.320 nan 0.000 0.242 110 K C -0.814 175.818 176.600 0.054 0.000 0.971 110 K CA -2.008 54.328 56.287 0.082 0.000 0.834 110 K CB 3.042 35.557 32.500 0.024 0.000 1.181 110 K HN -0.108 8.126 8.250 -0.027 0.000 0.435 111 V N 1.533 121.490 119.914 0.070 0.000 2.521 111 V HA 0.090 nan 4.120 nan 0.000 0.286 111 V C -0.939 175.128 176.094 -0.045 0.000 1.034 111 V CA 0.720 63.033 62.300 0.021 0.000 1.045 111 V CB -1.080 30.754 31.823 0.019 0.000 0.974 111 V HN -0.148 8.421 8.190 0.125 -0.304 0.480 112 A N 7.453 130.220 122.820 -0.089 0.000 2.599 112 A HA 0.431 nan 4.320 nan 0.000 0.290 112 A C -1.909 175.526 177.584 -0.248 0.000 1.101 112 A CA -0.252 51.623 52.037 -0.270 0.000 0.674 112 A CB 2.795 21.518 19.000 -0.461 0.000 1.277 112 A HN -0.015 7.984 8.150 -0.029 0.134 0.419 113 Y N -4.478 115.666 120.300 -0.261 0.000 3.168 113 Y HA -0.286 nan 4.550 nan 0.000 0.207 113 Y C -1.135 174.240 175.900 -0.874 0.000 1.280 113 Y CA -0.421 57.297 58.100 -0.636 0.000 1.235 113 Y CB -2.468 35.767 38.460 -0.375 0.000 1.370 113 Y HN -0.004 7.853 8.280 -0.705 0.000 0.537 114 V N 0.422 120.046 119.914 -0.484 0.000 2.387 114 V HA -0.077 nan 4.120 nan 0.000 0.260 114 V C -0.343 175.629 176.094 -0.203 0.000 1.054 114 V CA -0.190 61.955 62.300 -0.259 0.000 0.967 114 V CB -1.387 30.387 31.823 -0.082 0.000 1.036 114 V HN -0.504 7.463 8.190 -0.372 0.000 0.481 115 Y N 7.379 127.733 120.300 0.090 0.000 2.345 115 Y HA 0.211 nan 4.550 nan 0.000 0.331 115 Y C -0.807 175.128 175.900 0.057 0.000 0.959 115 Y CA -2.726 55.415 58.100 0.069 0.000 1.204 115 Y CB 1.195 39.694 38.460 0.065 0.000 1.135 115 Y HN -0.142 8.105 8.280 -0.056 0.000 0.477 116 K N 6.442 126.963 120.400 0.201 0.000 2.414 116 K HA 0.025 nan 4.320 nan 0.000 0.272 116 K C -1.380 175.290 176.600 0.117 0.000 0.993 116 K CA -0.371 55.992 56.287 0.127 0.000 0.964 116 K CB -0.326 32.230 32.500 0.094 0.000 0.925 116 K HN 0.509 8.885 8.250 0.210 0.000 0.487 117 P HA 0.117 nan 4.420 nan 0.000 0.258 117 P C -1.029 176.327 177.300 0.094 0.000 1.416 117 P CA 0.015 63.163 63.100 0.081 0.000 0.927 117 P CB 0.296 32.032 31.700 0.061 0.000 1.444 118 N N 3.781 122.550 118.700 0.115 0.000 3.254 118 N HA -0.016 nan 4.740 nan 0.000 0.308 118 N C -1.411 174.176 175.510 0.129 0.000 1.281 118 N CA -0.264 52.856 53.050 0.118 0.000 1.212 118 N CB -1.742 36.811 38.487 0.111 0.000 1.478 118 N HN 0.133 8.425 8.380 0.132 0.168 0.548 119 N N -1.810 116.968 118.700 0.130 0.000 2.390 119 N HA 0.128 nan 4.740 nan 0.000 0.259 119 N C 0.959 176.537 175.510 0.113 0.000 1.395 119 N CA -0.453 52.679 53.050 0.136 0.000 0.852 119 N CB 0.470 39.015 38.487 0.096 0.000 1.371 119 N HN -0.319 8.057 8.380 0.110 0.071 0.491 120 T N 3.925 118.524 114.554 0.076 0.000 2.699 120 T HA -0.264 nan 4.350 nan 0.000 0.268 120 T C 0.923 175.523 174.700 -0.166 0.000 1.036 120 T CA 4.635 66.672 62.100 -0.105 0.000 1.147 120 T CB -0.194 68.510 68.868 -0.273 0.000 0.862 120 T HN 0.068 8.810 8.240 0.134 -0.422 0.446 121 H N -1.625 117.468 119.070 0.039 0.000 2.537 121 H HA 0.427 nan 4.556 nan 0.000 0.295 121 H C 0.227 175.606 175.328 0.086 0.000 1.054 121 H CA -2.318 53.711 56.048 -0.032 0.000 1.156 121 H CB -0.849 28.721 29.762 -0.319 0.000 1.468 121 H HN -0.507 7.781 8.280 0.013 0.000 0.551 122 E N 1.255 121.563 120.200 0.181 0.000 2.058 122 E HA -0.457 nan 4.350 nan 0.000 0.194 122 E C 1.562 178.221 176.600 0.099 0.000 0.997 122 E CA 4.066 60.546 56.400 0.133 0.000 0.801 122 E CB -0.056 29.700 29.700 0.093 0.000 0.746 122 E HN -0.446 7.825 8.360 0.144 0.175 0.450 123 Q N -2.953 116.907 119.800 0.100 0.000 2.119 123 Q HA -0.279 nan 4.340 nan 0.000 0.201 123 Q C 2.360 178.416 176.000 0.094 0.000 0.972 123 Q CA 2.890 58.739 55.803 0.076 0.000 0.847 123 Q CB -1.254 27.524 28.738 0.067 0.000 0.903 123 Q HN 0.309 8.642 8.270 0.105 0.000 0.433 124 H N 1.185 120.274 119.070 0.033 0.000 2.321 124 H HA -0.203 nan 4.556 nan 0.000 0.300 124 H C 2.176 177.504 175.328 -0.000 0.000 1.087 124 H CA 3.088 59.140 56.048 0.006 0.000 1.319 124 H CB -0.436 29.317 29.762 -0.014 0.000 1.379 124 H HN -0.181 8.241 8.280 0.237 0.000 0.501 125 L N -2.082 119.074 121.223 -0.111 0.000 2.093 125 L HA -0.354 nan 4.340 nan 0.000 0.208 125 L C 2.368 179.176 176.870 -0.104 0.000 1.085 125 L CA 2.935 57.681 54.840 -0.157 0.000 0.755 125 L CB -0.568 41.487 42.059 -0.006 0.000 0.904 125 L HN -0.090 8.181 8.230 0.069 0.000 0.435 126 R N -1.147 119.323 120.500 -0.050 0.000 2.115 126 R HA -0.342 nan 4.340 nan 0.000 0.230 126 R C 2.373 178.623 176.300 -0.083 0.000 1.111 126 R CA 3.852 59.920 56.100 -0.053 0.000 0.976 126 R CB -0.163 30.120 30.300 -0.029 0.000 0.870 126 R HN 0.137 8.324 8.270 -0.014 0.075 0.445 127 K N -0.480 119.873 120.400 -0.079 0.000 2.155 127 K HA -0.228 nan 4.320 nan 0.000 0.203 127 K C 2.361 178.895 176.600 -0.110 0.000 1.052 127 K CA 3.113 59.353 56.287 -0.078 0.000 0.948 127 K CB -0.623 31.855 32.500 -0.036 0.000 0.728 127 K HN -0.130 8.068 8.250 -0.065 0.013 0.448 128 S N 0.839 116.448 115.700 -0.152 0.000 2.387 128 S HA -0.249 nan 4.470 nan 0.000 0.226 128 S C 1.760 176.291 174.600 -0.116 0.000 1.026 128 S CA 3.966 62.078 58.200 -0.147 0.000 0.972 128 S CB -0.334 62.740 63.200 -0.210 0.000 0.814 128 S HN -0.517 7.597 8.310 -0.194 0.079 0.477 129 E N 2.219 122.352 120.200 -0.111 0.000 2.072 129 E HA -0.273 nan 4.350 nan 0.000 0.191 129 E C 1.840 178.279 176.600 -0.269 0.000 0.985 129 E CA 2.977 59.312 56.400 -0.109 0.000 0.801 129 E CB -0.049 29.615 29.700 -0.060 0.000 0.750 129 E HN -0.212 8.080 8.360 -0.113 0.000 0.452 130 A N -0.843 121.836 122.820 -0.234 0.000 1.908 130 A HA -0.334 nan 4.320 nan 0.000 0.218 130 A C 2.167 179.611 177.584 -0.234 0.000 1.181 130 A CA 3.265 55.145 52.037 -0.260 0.000 0.627 130 A CB -0.973 17.924 19.000 -0.173 0.000 0.818 130 A HN -0.220 7.825 8.150 -0.175 0.000 0.445 131 Q N -0.582 119.120 119.800 -0.164 0.000 2.050 131 Q HA -0.326 nan 4.340 nan 0.000 0.202 131 Q C 2.194 178.115 176.000 -0.131 0.000 0.980 131 Q CA 2.442 58.171 55.803 -0.123 0.000 0.840 131 Q CB -0.557 28.131 28.738 -0.084 0.000 0.898 131 Q HN -0.348 7.835 8.270 -0.145 0.000 0.424 132 A N -0.833 121.907 122.820 -0.134 0.000 1.940 132 A HA -0.351 nan 4.320 nan 0.000 0.219 132 A C 2.149 179.636 177.584 -0.162 0.000 1.176 132 A CA 3.143 55.137 52.037 -0.072 0.000 0.631 132 A CB -0.771 18.258 19.000 0.048 0.000 0.814 132 A HN -0.210 7.860 8.150 -0.133 0.000 0.446 133 K N -1.586 118.518 120.400 -0.495 0.000 2.026 133 K HA -0.307 nan 4.320 nan 0.000 0.208 133 K C 3.116 179.564 176.600 -0.252 0.000 1.048 133 K CA 3.607 59.513 56.287 -0.637 0.000 0.929 133 K CB 0.023 31.994 32.500 -0.880 0.000 0.713 133 K HN 0.076 7.923 8.250 -0.514 0.095 0.439 134 K N -1.222 119.057 120.400 -0.202 0.000 2.283 134 K HA -0.281 nan 4.320 nan 0.000 0.202 134 K C 2.077 178.636 176.600 -0.068 0.000 1.048 134 K CA 2.754 58.971 56.287 -0.117 0.000 0.948 134 K CB -0.371 32.067 32.500 -0.104 0.000 0.742 134 K HN -0.042 8.067 8.250 -0.234 0.000 0.458 135 E N -2.463 117.700 120.200 -0.061 0.000 2.479 135 E HA -0.040 nan 4.350 nan 0.000 0.193 135 E C -0.774 175.828 176.600 0.003 0.000 1.049 135 E CA -0.295 56.090 56.400 -0.026 0.000 0.870 135 E CB -0.034 29.651 29.700 -0.026 0.000 0.944 135 E HN -0.596 7.587 8.360 -0.086 0.125 0.492 136 K N -3.928 116.484 120.400 0.020 0.000 3.071 136 K HA -0.409 nan 4.320 nan 0.000 0.262 136 K C -0.259 176.393 176.600 0.087 0.000 0.977 136 K CA 0.432 56.767 56.287 0.081 0.000 0.721 136 K CB -2.970 29.559 32.500 0.050 0.000 1.293 136 K HN -0.051 7.971 8.250 -0.016 0.219 0.475 137 L N -1.810 119.474 121.223 0.101 0.000 2.380 137 L HA 0.025 nan 4.340 nan 0.000 0.273 137 L C 1.089 177.898 176.870 -0.102 0.000 1.138 137 L CA 0.533 55.383 54.840 0.016 0.000 0.832 137 L CB 0.265 42.327 42.059 0.006 0.000 1.124 137 L HN -0.192 8.107 8.230 0.131 0.010 0.454 138 N N 2.626 121.175 118.700 -0.252 0.000 1.366 138 N HA -0.579 nan 4.740 nan 0.000 0.141 138 N C 2.180 177.171 175.510 -0.865 0.000 0.460 138 N CA 3.354 55.977 53.050 -0.711 0.000 1.090 138 N CB -1.173 36.742 38.487 -0.954 0.000 1.396 138 N HN 0.459 8.751 8.380 -0.146 0.000 0.443 139 I N 0.393 120.300 120.570 -1.105 0.000 2.381 139 I HA -0.385 nan 4.170 nan 0.000 0.255 139 I C 1.136 176.836 176.117 -0.696 0.000 1.140 139 I CA 3.155 63.932 61.300 -0.873 0.000 1.404 139 I CB 0.062 37.425 38.000 -1.062 0.000 1.075 139 I HN -0.153 7.391 8.210 -1.110 0.000 0.433 140 W N -1.946 119.248 121.300 -0.177 0.000 3.305 140 W HA -0.002 nan 4.660 nan 0.000 0.392 140 W C -0.665 175.814 176.519 -0.068 0.000 1.121 140 W CA -1.116 56.168 57.345 -0.101 0.000 1.909 140 W CB -0.015 29.383 29.460 -0.105 0.000 1.065 140 W HN 0.069 7.849 8.180 -0.427 0.145 0.714 141 S N 0.000 115.748 115.700 0.079 0.000 2.498 141 S HA 0.000 nan 4.470 nan 0.000 0.327 141 S CA 0.000 58.248 58.200 0.080 0.000 1.107 141 S CB 0.000 63.236 63.200 0.059 0.000 0.593 141 S HN 0.000 8.231 8.310 -0.017 0.068 0.517