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 2f0s_1_A DATA FIRST_RESID 7 DATA SEQUENCE LHKEPATLIK AIDGDTVKLM YKGQPMTFRL LLVDTPETKH PKKGVEKYGP DATA SEQUENCE EASAFTKKML ENAKKIEVEF DKGQRTDKYG RGLAYVYADG 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 0.000 177.022 176.870 0.253 0.000 1.165 7 L CA 0.000 54.960 54.840 0.200 0.000 0.813 7 L CB 0.000 42.174 42.059 0.192 0.000 0.961 8 H N -0.928 118.222 119.070 0.134 0.000 2.821 8 H HA 0.648 5.205 4.556 0.001 0.000 0.373 8 H C -1.634 173.759 175.328 0.109 0.000 1.165 8 H CA -1.039 55.067 56.048 0.097 0.000 1.154 8 H CB 2.021 31.837 29.762 0.091 0.000 1.765 8 H HN 0.382 nan 8.280 nan 0.000 0.549 9 K N 2.122 122.462 120.400 -0.099 0.000 2.143 9 K HA 0.277 4.598 4.320 0.001 0.000 0.272 9 K C -0.644 175.848 176.600 -0.180 0.000 1.001 9 K CA -0.633 55.553 56.287 -0.169 0.000 0.915 9 K CB 1.370 33.754 32.500 -0.193 0.000 1.047 9 K HN 0.634 nan 8.250 nan 0.000 0.458 10 E N 2.764 122.892 120.200 -0.120 0.000 2.288 10 E HA 0.312 4.662 4.350 0.001 0.000 0.268 10 E C -2.535 174.103 176.600 0.063 0.000 0.885 10 E CA -2.317 54.092 56.400 0.016 0.000 0.767 10 E CB 2.011 31.822 29.700 0.185 0.000 1.220 10 E HN 0.341 nan 8.360 nan 0.000 0.427 11 P HA 0.262 nan 4.420 nan 0.000 0.274 11 P C -1.269 176.086 177.300 0.092 0.000 1.231 11 P CA -0.169 62.961 63.100 0.051 0.000 0.790 11 P CB 1.106 32.826 31.700 0.033 0.000 0.951 12 A N 1.305 124.157 122.820 0.053 0.000 2.602 12 A HA 0.755 5.076 4.320 0.001 0.000 0.290 12 A C -1.042 176.558 177.584 0.026 0.000 1.114 12 A CA -0.429 51.647 52.037 0.065 0.000 0.683 12 A CB 1.115 20.118 19.000 0.006 0.000 1.281 12 A HN 0.415 nan 8.150 nan 0.000 0.416 13 T N 1.065 115.642 114.554 0.038 0.000 2.861 13 T HA 0.497 4.848 4.350 0.001 0.000 0.287 13 T C -0.596 174.119 174.700 0.024 0.000 1.003 13 T CA -0.382 61.733 62.100 0.024 0.000 0.977 13 T CB 1.251 70.137 68.868 0.031 0.000 0.996 13 T HN 0.829 nan 8.240 nan 0.000 0.448 14 L N 3.907 125.136 121.223 0.011 0.000 2.455 14 L HA 0.325 4.666 4.340 0.001 0.000 0.272 14 L C 0.421 177.307 176.870 0.026 0.000 1.174 14 L CA 0.620 55.468 54.840 0.012 0.000 0.869 14 L CB -0.179 41.880 42.059 0.001 0.000 1.130 14 L HN 0.752 nan 8.230 nan 0.000 0.474 15 I N 2.875 123.468 120.570 0.039 0.000 2.899 15 I HA 0.200 4.370 4.170 0.001 0.000 0.257 15 I C 0.357 176.493 176.117 0.032 0.000 1.115 15 I CA 0.056 61.380 61.300 0.040 0.000 1.451 15 I CB 0.077 38.110 38.000 0.055 0.000 1.251 15 I HN 0.606 nan 8.210 nan 0.000 0.456 16 K N 1.039 121.460 120.400 0.036 0.000 2.557 16 K HA 0.602 4.923 4.320 0.001 0.000 0.257 16 K C -1.655 174.963 176.600 0.030 0.000 0.933 16 K CA -0.622 55.681 56.287 0.028 0.000 0.820 16 K CB 1.944 34.461 32.500 0.028 0.000 1.330 16 K HN 0.032 nan 8.250 nan 0.000 0.432 17 A N 4.504 127.338 122.820 0.022 0.000 2.328 17 A HA 0.420 4.741 4.320 0.001 0.000 0.284 17 A C 0.481 178.080 177.584 0.025 0.000 1.160 17 A CA -0.518 51.534 52.037 0.025 0.000 0.818 17 A CB -0.021 18.991 19.000 0.020 0.000 1.087 17 A HN 0.807 nan 8.150 nan 0.000 0.504 18 I N 0.391 120.978 120.570 0.028 0.000 3.081 18 I HA 0.150 4.320 4.170 0.001 0.000 0.274 18 I C 0.327 176.455 176.117 0.019 0.000 1.178 18 I CA 0.646 61.959 61.300 0.021 0.000 1.460 18 I CB 0.315 38.327 38.000 0.019 0.000 1.137 18 I HN 0.604 nan 8.210 nan 0.000 0.443 19 D N -1.731 118.684 120.400 0.025 0.000 2.713 19 D HA 0.252 4.892 4.640 0.001 0.000 0.306 19 D C 0.668 176.989 176.300 0.035 0.000 1.299 19 D CA 0.137 54.152 54.000 0.025 0.000 0.823 19 D CB 0.876 41.687 40.800 0.018 0.000 1.353 19 D HN -0.082 nan 8.370 nan 0.000 0.447 20 G N -0.168 108.653 108.800 0.036 0.000 2.442 20 G HA2 -0.200 3.760 3.960 0.001 0.000 0.219 20 G HA3 -0.200 3.760 3.960 0.001 0.000 0.219 20 G C 0.649 175.572 174.900 0.039 0.000 1.141 20 G CA 1.749 46.875 45.100 0.043 0.000 0.763 20 G HN 0.562 nan 8.290 nan 0.000 0.554 21 D N -1.667 118.750 120.400 0.029 0.000 2.513 21 D HA 0.169 4.810 4.640 0.001 0.000 0.222 21 D C 0.144 176.465 176.300 0.035 0.000 1.210 21 D CA -0.146 53.871 54.000 0.028 0.000 0.825 21 D CB 0.019 40.832 40.800 0.021 0.000 1.037 21 D HN 0.025 nan 8.370 nan 0.000 0.506 22 T N 0.546 115.122 114.554 0.037 0.000 2.881 22 T HA 0.578 4.929 4.350 0.001 0.000 0.291 22 T C -0.507 174.226 174.700 0.054 0.000 0.990 22 T CA -0.715 61.413 62.100 0.046 0.000 0.976 22 T CB 2.063 70.946 68.868 0.026 0.000 0.970 22 T HN 0.149 nan 8.240 nan 0.000 0.438 23 V N 0.702 120.666 119.914 0.083 0.000 2.925 23 V HA 0.819 4.939 4.120 0.001 0.000 0.311 23 V C -0.821 175.352 176.094 0.133 0.000 1.104 23 V CA -1.369 60.978 62.300 0.080 0.000 0.954 23 V CB 2.142 33.994 31.823 0.048 0.000 1.022 23 V HN 0.692 nan 8.190 nan 0.000 0.427 24 K N 3.082 123.546 120.400 0.107 0.000 2.211 24 K HA 0.797 5.117 4.320 0.001 0.000 0.275 24 K C -1.206 175.476 176.600 0.138 0.000 1.024 24 K CA -0.361 56.008 56.287 0.136 0.000 0.887 24 K CB 0.966 33.519 32.500 0.088 0.000 1.084 24 K HN 0.847 nan 8.250 nan 0.000 0.463 25 L N 3.416 124.768 121.223 0.215 0.000 2.371 25 L HA 0.538 4.879 4.340 0.001 0.000 0.262 25 L C -0.668 176.336 176.870 0.222 0.000 1.006 25 L CA -1.468 53.470 54.840 0.162 0.000 0.818 25 L CB 1.857 43.943 42.059 0.044 0.000 1.354 25 L HN 0.577 nan 8.230 nan 0.000 0.415 26 M N 2.553 122.251 119.600 0.164 0.000 2.108 26 M HA 0.291 4.772 4.480 0.001 0.000 0.347 26 M C -1.426 175.018 176.300 0.241 0.000 1.326 26 M CA -0.046 55.356 55.300 0.171 0.000 1.126 26 M CB 0.058 32.717 32.600 0.099 0.000 1.606 26 M HN 0.351 nan 8.290 nan 0.000 0.462 27 Y N 5.450 125.848 120.300 0.164 0.000 2.338 27 Y HA 0.420 4.971 4.550 0.001 0.000 0.333 27 Y C -0.289 175.706 175.900 0.157 0.000 0.968 27 Y CA -0.807 57.406 58.100 0.188 0.000 1.123 27 Y CB 0.930 39.610 38.460 0.367 0.000 1.165 27 Y HN 0.700 nan 8.280 nan 0.000 0.452 28 K N 4.629 124.761 120.400 -0.446 0.000 3.156 28 K HA -0.194 4.126 4.320 0.001 0.000 0.266 28 K C 0.902 177.437 176.600 -0.108 0.000 0.966 28 K CA 1.093 57.176 56.287 -0.340 0.000 0.719 28 K CB -1.819 30.394 32.500 -0.478 0.000 1.333 28 K HN 1.504 nan 8.250 nan 0.000 0.468 29 G N -0.859 107.918 108.800 -0.039 0.000 2.189 29 G HA2 -0.374 3.587 3.960 0.001 0.000 0.267 29 G HA3 -0.374 3.587 3.960 0.001 0.000 0.267 29 G C 0.049 174.972 174.900 0.038 0.000 0.975 29 G CA 0.902 46.005 45.100 0.005 0.000 0.644 29 G HN 0.480 nan 8.290 nan 0.000 0.537 30 Q N 0.124 119.968 119.800 0.073 0.000 2.342 30 Q HA 0.516 4.857 4.340 0.001 0.000 0.267 30 Q C -2.626 173.454 176.000 0.134 0.000 1.038 30 Q CA -2.192 53.667 55.803 0.094 0.000 0.832 30 Q CB 2.531 31.330 28.738 0.102 0.000 1.323 30 Q HN 0.130 nan 8.270 nan 0.000 0.448 31 P HA 0.136 nan 4.420 nan 0.000 0.276 31 P C -1.156 176.222 177.300 0.130 0.000 1.230 31 P CA 0.193 63.365 63.100 0.120 0.000 0.776 31 P CB 0.597 32.345 31.700 0.081 0.000 0.888 32 M N 1.503 121.207 119.600 0.172 0.000 2.421 32 M HA 0.269 4.750 4.480 0.001 0.000 0.287 32 M C -0.908 175.463 176.300 0.118 0.000 1.183 32 M CA -0.348 55.016 55.300 0.106 0.000 0.916 32 M CB 2.249 34.900 32.600 0.085 0.000 1.701 32 M HN 0.123 nan 8.290 nan 0.000 0.470 33 T N 3.689 118.248 114.554 0.007 0.000 2.794 33 T HA 0.468 4.819 4.350 0.001 0.000 0.296 33 T C -0.985 173.667 174.700 -0.081 0.000 0.949 33 T CA 0.190 62.309 62.100 0.032 0.000 1.101 33 T CB -0.056 68.818 68.868 0.009 0.000 0.905 33 T HN 0.260 nan 8.240 nan 0.000 0.516 34 F N 2.176 122.123 119.950 -0.005 0.000 2.469 34 F HA 0.588 5.116 4.527 0.001 0.000 0.332 34 F C 0.472 176.255 175.800 -0.027 0.000 1.103 34 F CA -1.254 56.727 58.000 -0.032 0.000 0.979 34 F CB 1.581 40.531 39.000 -0.083 0.000 1.137 34 F HN 0.279 nan 8.300 nan 0.000 0.463 35 R N 3.489 124.061 120.500 0.119 0.000 2.294 35 R HA 0.502 4.842 4.340 0.001 0.000 0.319 35 R C -1.405 174.933 176.300 0.065 0.000 0.984 35 R CA -0.369 55.775 56.100 0.074 0.000 0.861 35 R CB 0.434 30.764 30.300 0.049 0.000 1.104 35 R HN 0.715 nan 8.270 nan 0.000 0.451 36 L N 5.797 127.044 121.223 0.040 0.000 2.410 36 L HA 0.184 4.525 4.340 0.001 0.000 0.273 36 L C 0.385 177.245 176.870 -0.017 0.000 1.144 36 L CA -0.285 54.557 54.840 0.002 0.000 0.863 36 L CB 0.388 42.452 42.059 0.008 0.000 1.140 36 L HN 0.538 nan 8.230 nan 0.000 0.463 37 L N 5.382 126.542 121.223 -0.104 0.000 2.485 37 L HA -0.014 4.327 4.340 0.001 0.000 0.275 37 L C 1.022 177.900 176.870 0.013 0.000 1.207 37 L CA 0.163 54.926 54.840 -0.129 0.000 0.855 37 L CB 0.406 42.160 42.059 -0.508 0.000 1.114 37 L HN 0.692 nan 8.230 nan 0.000 0.485 38 L N 1.990 123.253 121.223 0.067 0.000 4.937 38 L HA -0.184 4.157 4.340 0.001 0.000 0.422 38 L C -0.275 176.644 176.870 0.081 0.000 1.059 38 L CA 0.266 55.169 54.840 0.105 0.000 1.111 38 L CB -1.988 40.178 42.059 0.178 0.000 2.033 38 L HN 0.548 nan 8.230 nan 0.000 0.708 39 V N -4.128 115.823 119.914 0.062 0.000 2.789 39 V HA 0.810 4.930 4.120 0.001 0.000 0.311 39 V C -0.529 175.585 176.094 0.033 0.000 1.073 39 V CA -0.707 61.618 62.300 0.041 0.000 0.921 39 V CB 2.702 34.539 31.823 0.024 0.000 1.009 39 V HN 0.072 nan 8.190 nan 0.000 0.426 40 D N 3.256 123.669 120.400 0.021 0.000 2.381 40 D HA 0.546 5.186 4.640 0.001 0.000 0.235 40 D C 0.233 176.519 176.300 -0.022 0.000 1.068 40 D CA 0.086 54.092 54.000 0.009 0.000 0.832 40 D CB 2.074 42.883 40.800 0.013 0.000 1.101 40 D HN 1.003 nan 8.370 nan 0.000 0.515 41 T N -0.811 113.731 114.554 -0.021 0.000 2.934 41 T HA 0.632 4.982 4.350 0.001 0.000 0.283 41 T C -2.534 172.146 174.700 -0.032 0.000 1.005 41 T CA -1.978 60.098 62.100 -0.040 0.000 1.041 41 T CB 1.696 70.548 68.868 -0.027 0.000 1.042 41 T HN 0.007 nan 8.240 nan 0.000 0.505 42 P HA 0.301 nan 4.420 nan 0.000 0.271 42 P C -0.565 176.733 177.300 -0.002 0.000 1.216 42 P CA -0.247 62.842 63.100 -0.018 0.000 0.776 42 P CB 0.585 32.287 31.700 0.002 0.000 0.881 43 E N 0.142 120.342 120.200 -0.000 0.000 2.243 43 E HA 0.328 4.679 4.350 0.001 0.000 0.260 43 E C 0.865 177.474 176.600 0.014 0.000 0.985 43 E CA -0.654 55.752 56.400 0.010 0.000 0.858 43 E CB 0.771 30.481 29.700 0.016 0.000 1.210 43 E HN 0.432 nan 8.360 nan 0.000 0.411 44 T N -2.116 112.448 114.554 0.016 0.000 3.037 44 T HA 0.136 4.486 4.350 0.001 0.000 0.251 44 T C 0.554 175.266 174.700 0.020 0.000 1.079 44 T CA 0.064 62.172 62.100 0.014 0.000 1.067 44 T CB 0.112 68.986 68.868 0.010 0.000 0.948 44 T HN 0.074 nan 8.240 nan 0.000 0.496 45 K N 2.221 122.636 120.400 0.026 0.000 2.292 45 K HA 0.415 4.736 4.320 0.001 0.000 0.270 45 K C -1.164 175.492 176.600 0.095 0.000 1.062 45 K CA -0.551 55.752 56.287 0.027 0.000 0.916 45 K CB 0.227 32.728 32.500 0.002 0.000 1.166 45 K HN 0.344 nan 8.250 nan 0.000 0.458 46 H N 2.655 121.708 119.070 -0.027 0.000 3.273 46 H HA -0.034 4.523 4.556 0.001 0.000 0.384 46 H C -2.757 172.559 175.328 -0.021 0.000 1.523 46 H CA -0.895 55.137 56.048 -0.027 0.000 1.792 46 H CB 0.635 30.379 29.762 -0.029 0.000 2.678 46 H HN 0.325 nan 8.280 nan 0.000 0.465 47 P HA -0.059 nan 4.420 nan 0.000 0.213 47 P C 0.058 177.503 177.300 0.241 0.000 1.170 47 P CA 1.133 64.298 63.100 0.107 0.000 0.893 47 P CB 0.256 31.946 31.700 -0.016 0.000 0.784 48 K N 0.214 120.893 120.400 0.464 0.000 2.079 48 K HA 0.024 4.345 4.320 0.001 0.000 0.255 48 K C 0.386 177.004 176.600 0.029 0.000 1.114 48 K CA 0.643 57.036 56.287 0.177 0.000 1.056 48 K CB -0.303 32.248 32.500 0.084 0.000 1.176 48 K HN -0.037 nan 8.250 nan 0.000 0.353 49 K N -0.019 120.408 120.400 0.044 0.000 2.179 49 K HA -0.073 4.247 4.320 0.001 0.000 0.220 49 K C 0.559 177.175 176.600 0.027 0.000 2.434 49 K CA 0.275 56.567 56.287 0.008 0.000 1.317 49 K CB -1.096 31.404 32.500 -0.001 0.000 2.670 49 K HN 0.661 nan 8.250 nan 0.000 0.316 50 G N 0.468 109.303 108.800 0.058 0.000 2.509 50 G HA2 -0.287 3.673 3.960 0.001 0.000 0.259 50 G HA3 -0.287 3.673 3.960 0.001 0.000 0.259 50 G C -0.616 174.298 174.900 0.024 0.000 1.169 50 G CA -0.170 44.951 45.100 0.034 0.000 0.953 50 G HN 0.467 nan 8.290 nan 0.000 0.563 51 V N 2.987 122.904 119.914 0.005 0.000 2.339 51 V HA 0.356 4.476 4.120 0.001 0.000 0.261 51 V C 0.764 176.848 176.094 -0.017 0.000 1.058 51 V CA 0.289 62.586 62.300 -0.005 0.000 0.897 51 V CB 0.214 32.029 31.823 -0.013 0.000 1.052 51 V HN 0.621 nan 8.190 nan 0.000 0.480 52 E N 3.613 123.804 120.200 -0.014 0.000 2.371 52 E HA 0.263 4.614 4.350 0.001 0.000 0.257 52 E C -0.029 176.547 176.600 -0.041 0.000 1.134 52 E CA -0.845 55.540 56.400 -0.026 0.000 0.919 52 E CB 1.169 30.857 29.700 -0.020 0.000 1.025 52 E HN 0.499 nan 8.360 nan 0.000 0.438 53 K N 0.929 121.289 120.400 -0.066 0.000 2.448 53 K HA -0.118 4.202 4.320 0.001 0.000 0.278 53 K C -0.838 175.723 176.600 -0.066 0.000 1.009 53 K CA 0.162 56.359 56.287 -0.151 0.000 0.995 53 K CB 0.064 32.446 32.500 -0.197 0.000 0.917 53 K HN 0.616 nan 8.250 nan 0.000 0.481 54 Y N 0.399 120.663 120.300 -0.061 0.000 4.929 54 Y HA -0.277 4.274 4.550 0.001 0.000 0.253 54 Y C 1.362 177.227 175.900 -0.059 0.000 0.946 54 Y CA 1.183 59.241 58.100 -0.069 0.000 1.905 54 Y CB -2.011 36.383 38.460 -0.109 0.000 1.400 54 Y HN 0.917 nan 8.280 nan 0.000 0.531 55 G N -0.198 108.634 108.800 0.054 0.000 2.433 55 G HA2 -0.171 3.790 3.960 0.001 0.000 0.216 55 G HA3 -0.171 3.790 3.960 0.001 0.000 0.216 55 G C -0.503 174.418 174.900 0.035 0.000 1.186 55 G CA 1.516 46.636 45.100 0.033 0.000 0.779 55 G HN 0.398 nan 8.290 nan 0.000 0.543 56 P HA 0.000 nan 4.420 nan 0.000 0.218 56 P C 1.442 178.775 177.300 0.055 0.000 1.149 56 P CA 1.206 64.323 63.100 0.027 0.000 0.817 56 P CB 0.109 31.813 31.700 0.006 0.000 0.785 57 E N -0.228 120.018 120.200 0.077 0.000 2.051 57 E HA -0.130 4.220 4.350 0.001 0.000 0.192 57 E C 2.180 178.852 176.600 0.120 0.000 0.991 57 E CA 1.559 58.028 56.400 0.116 0.000 0.799 57 E CB -1.176 28.632 29.700 0.179 0.000 0.748 57 E HN 0.095 nan 8.360 nan 0.000 0.449 58 A N 0.242 123.110 122.820 0.081 0.000 1.933 58 A HA -0.222 4.098 4.320 0.001 0.000 0.218 58 A C 2.317 179.965 177.584 0.107 0.000 1.175 58 A CA 1.979 54.046 52.037 0.050 0.000 0.628 58 A CB -0.825 18.175 19.000 0.000 0.000 0.814 58 A HN 0.253 nan 8.150 nan 0.000 0.444 59 S N -0.661 115.088 115.700 0.082 0.000 2.383 59 S HA 0.042 4.513 4.470 0.001 0.000 0.227 59 S C 2.130 176.783 174.600 0.088 0.000 1.026 59 S CA 1.377 59.622 58.200 0.074 0.000 0.981 59 S CB -0.408 62.819 63.200 0.047 0.000 0.818 59 S HN 0.781 nan 8.310 nan 0.000 0.472 60 A N 0.260 123.138 122.820 0.097 0.000 1.968 60 A HA 0.074 4.395 4.320 0.001 0.000 0.217 60 A C 1.912 179.558 177.584 0.105 0.000 1.169 60 A CA 1.173 53.259 52.037 0.082 0.000 0.638 60 A CB -0.931 18.113 19.000 0.074 0.000 0.812 60 A HN 0.660 nan 8.150 nan 0.000 0.446 61 F N 1.176 121.129 119.950 0.005 0.000 2.075 61 F HA -0.176 4.352 4.527 0.001 0.000 0.297 61 F C 2.534 178.330 175.800 -0.006 0.000 1.113 61 F CA 2.376 60.376 58.000 -0.000 0.000 1.218 61 F CB -0.489 38.510 39.000 -0.002 0.000 0.984 61 F HN 0.200 nan 8.300 nan 0.000 0.472 62 T N 0.377 115.083 114.554 0.254 0.000 2.720 62 T HA -0.260 4.090 4.350 0.001 0.000 0.268 62 T C 1.928 176.633 174.700 0.008 0.000 1.037 62 T CA 1.794 63.968 62.100 0.123 0.000 1.144 62 T CB -0.340 68.601 68.868 0.121 0.000 0.864 62 T HN 0.255 nan 8.240 nan 0.000 0.444 63 K N 0.990 121.399 120.400 0.016 0.000 2.026 63 K HA -0.099 4.222 4.320 0.001 0.000 0.208 63 K C 2.193 178.764 176.600 -0.047 0.000 1.048 63 K CA 1.366 57.648 56.287 -0.008 0.000 0.929 63 K CB -0.008 32.496 32.500 0.007 0.000 0.713 63 K HN 0.190 nan 8.250 nan 0.000 0.439 64 K N 0.214 120.565 120.400 -0.082 0.000 2.097 64 K HA -0.097 4.224 4.320 0.001 0.000 0.205 64 K C 2.173 178.682 176.600 -0.152 0.000 1.050 64 K CA 1.591 57.811 56.287 -0.112 0.000 0.938 64 K CB -0.109 32.312 32.500 -0.133 0.000 0.718 64 K HN 0.233 nan 8.250 nan 0.000 0.442 65 M N 0.814 120.277 119.600 -0.229 0.000 2.117 65 M HA -0.148 4.333 4.480 0.001 0.000 0.262 65 M C 1.685 177.914 176.300 -0.118 0.000 1.065 65 M CA 1.562 56.726 55.300 -0.227 0.000 1.114 65 M CB 0.085 32.495 32.600 -0.317 0.000 1.361 65 M HN 0.086 nan 8.290 nan 0.000 0.408 66 L N -0.482 120.690 121.223 -0.085 0.000 2.109 66 L HA -0.122 4.219 4.340 0.001 0.000 0.207 66 L C 2.187 179.031 176.870 -0.042 0.000 1.086 66 L CA 1.140 55.949 54.840 -0.052 0.000 0.760 66 L CB -0.712 41.325 42.059 -0.037 0.000 0.910 66 L HN 0.327 nan 8.230 nan 0.000 0.437 67 E N 0.372 120.546 120.200 -0.044 0.000 2.204 67 E HA -0.161 4.189 4.350 0.001 0.000 0.194 67 E C 1.091 177.671 176.600 -0.033 0.000 0.989 67 E CA 0.977 57.358 56.400 -0.031 0.000 0.824 67 E CB -0.104 29.579 29.700 -0.028 0.000 0.756 67 E HN 0.572 nan 8.360 nan 0.000 0.477 68 N N 0.073 118.745 118.700 -0.047 0.000 2.270 68 N HA 0.121 4.862 4.740 0.001 0.000 0.198 68 N C -0.412 175.076 175.510 -0.037 0.000 1.117 68 N CA -0.385 52.639 53.050 -0.043 0.000 0.845 68 N CB 0.781 39.234 38.487 -0.056 0.000 0.980 68 N HN -0.003 nan 8.380 nan 0.000 0.486 69 A N 0.784 123.583 122.820 -0.034 0.000 2.340 69 A HA 0.198 4.518 4.320 0.001 0.000 0.268 69 A C 1.056 178.631 177.584 -0.015 0.000 1.100 69 A CA -0.353 51.669 52.037 -0.024 0.000 0.803 69 A CB 0.690 19.677 19.000 -0.021 0.000 1.043 69 A HN 0.140 nan 8.150 nan 0.000 0.488 70 K N 0.699 121.092 120.400 -0.010 0.000 2.062 70 K HA -0.028 4.293 4.320 0.001 0.000 0.205 70 K C -0.072 176.526 176.600 -0.003 0.000 1.051 70 K CA 1.175 57.459 56.287 -0.006 0.000 0.941 70 K CB -0.064 32.433 32.500 -0.005 0.000 0.719 70 K HN 0.615 nan 8.250 nan 0.000 0.440 71 K N 0.683 121.083 120.400 -0.001 0.000 2.482 71 K HA 0.438 4.759 4.320 0.001 0.000 0.251 71 K C -1.024 175.580 176.600 0.006 0.000 0.936 71 K CA -0.322 55.966 56.287 0.002 0.000 0.791 71 K CB 2.497 34.998 32.500 0.002 0.000 1.213 71 K HN -0.092 nan 8.250 nan 0.000 0.428 72 I N 2.247 122.819 120.570 0.002 0.000 2.441 72 I HA 0.314 4.485 4.170 0.001 0.000 0.295 72 I C -0.502 175.615 176.117 -0.000 0.000 0.994 72 I CA -0.590 60.711 61.300 0.000 0.000 1.144 72 I CB 1.938 39.924 38.000 -0.024 0.000 1.314 72 I HN 0.521 nan 8.210 nan 0.000 0.445 73 E N 4.634 124.848 120.200 0.023 0.000 2.317 73 E HA 0.593 4.944 4.350 0.001 0.000 0.270 73 E C -1.310 175.291 176.600 0.002 0.000 0.885 73 E CA -0.854 55.550 56.400 0.007 0.000 0.760 73 E CB 3.153 32.841 29.700 -0.020 0.000 1.227 73 E HN 0.394 nan 8.360 nan 0.000 0.434 74 V N -1.008 118.843 119.914 -0.105 0.000 2.715 74 V HA 0.630 4.751 4.120 0.001 0.000 0.310 74 V C -0.500 175.491 176.094 -0.172 0.000 1.054 74 V CA -0.692 61.455 62.300 -0.255 0.000 0.928 74 V CB 1.772 33.180 31.823 -0.691 0.000 1.007 74 V HN 0.795 nan 8.190 nan 0.000 0.437 75 E N 2.761 122.904 120.200 -0.094 0.000 2.279 75 E HA 0.471 4.821 4.350 0.001 0.000 0.252 75 E C -1.522 175.099 176.600 0.035 0.000 0.894 75 E CA -0.634 55.811 56.400 0.074 0.000 0.785 75 E CB 1.259 31.203 29.700 0.406 0.000 1.237 75 E HN 0.688 nan 8.360 nan 0.000 0.418 76 F N 2.336 122.365 119.950 0.131 0.000 2.459 76 F HA 0.119 4.646 4.527 0.001 0.000 0.346 76 F C 1.383 177.277 175.800 0.158 0.000 1.128 76 F CA 0.043 58.105 58.000 0.104 0.000 1.268 76 F CB 0.628 39.680 39.000 0.087 0.000 1.161 76 F HN 0.497 nan 8.300 nan 0.000 0.583 77 D N 1.084 121.665 120.400 0.303 0.000 2.453 77 D HA 0.147 4.788 4.640 0.001 0.000 0.282 77 D C 0.875 177.294 176.300 0.198 0.000 1.222 77 D CA -0.143 54.014 54.000 0.261 0.000 1.079 77 D CB 0.795 41.713 40.800 0.197 0.000 1.128 77 D HN 0.419 nan 8.370 nan 0.000 0.568 78 K N -0.720 119.765 120.400 0.143 0.000 2.365 78 K HA 0.162 4.483 4.320 0.001 0.000 0.197 78 K C 1.105 177.754 176.600 0.081 0.000 1.042 78 K CA 0.202 56.552 56.287 0.104 0.000 0.987 78 K CB 0.325 32.873 32.500 0.080 0.000 0.779 78 K HN 0.302 nan 8.250 nan 0.000 0.484 79 G N 1.165 110.015 108.800 0.083 0.000 2.882 79 G HA2 0.038 3.999 3.960 0.001 0.000 0.164 79 G HA3 0.038 3.999 3.960 0.001 0.000 0.164 79 G C -0.712 174.213 174.900 0.042 0.000 1.429 79 G CA -0.495 44.640 45.100 0.059 0.000 1.059 79 G HN 0.169 nan 8.290 nan 0.000 0.581 80 Q N -0.223 119.594 119.800 0.027 0.000 2.394 80 Q HA 0.289 4.629 4.340 0.001 0.000 0.248 80 Q C 0.079 176.090 176.000 0.019 0.000 0.992 80 Q CA -0.231 55.572 55.803 0.001 0.000 0.888 80 Q CB 1.152 29.880 28.738 -0.017 0.000 1.257 80 Q HN 0.396 nan 8.270 nan 0.000 0.462 81 R N 0.676 121.162 120.500 -0.024 0.000 2.365 81 R HA 0.129 4.470 4.340 0.001 0.000 0.223 81 R C 0.310 176.631 176.300 0.035 0.000 0.899 81 R CA 0.533 56.637 56.100 0.007 0.000 1.059 81 R CB 0.633 30.741 30.300 -0.321 0.000 1.086 81 R HN 0.887 nan 8.270 nan 0.000 0.522 82 T N -0.816 113.725 114.554 -0.020 0.000 2.906 82 T HA 0.409 4.760 4.350 0.001 0.000 0.295 82 T C -0.529 174.153 174.700 -0.030 0.000 1.075 82 T CA -1.005 61.075 62.100 -0.033 0.000 1.005 82 T CB 2.670 71.501 68.868 -0.062 0.000 1.136 82 T HN 0.001 nan 8.240 nan 0.000 0.498 83 D N 0.199 120.587 120.400 -0.020 0.000 2.539 83 D HA 0.247 4.888 4.640 0.001 0.000 0.276 83 D C 1.266 177.522 176.300 -0.074 0.000 1.206 83 D CA -1.014 52.969 54.000 -0.028 0.000 1.081 83 D CB 0.679 41.499 40.800 0.033 0.000 1.142 83 D HN 0.750 nan 8.370 nan 0.000 0.595 84 K N -1.051 119.251 120.400 -0.164 0.000 2.442 84 K HA -0.119 4.201 4.320 0.001 0.000 0.198 84 K C 0.629 176.987 176.600 -0.403 0.000 1.042 84 K CA 0.891 56.992 56.287 -0.311 0.000 0.958 84 K CB -0.453 31.791 32.500 -0.427 0.000 0.766 84 K HN 0.443 nan 8.250 nan 0.000 0.474 85 Y N 0.357 120.634 120.300 -0.039 0.000 2.457 85 Y HA 0.235 4.786 4.550 0.001 0.000 0.263 85 Y C 1.391 177.267 175.900 -0.041 0.000 1.164 85 Y CA 0.156 58.236 58.100 -0.033 0.000 1.274 85 Y CB 1.082 39.528 38.460 -0.025 0.000 1.097 85 Y HN 0.362 nan 8.280 nan 0.000 0.523 86 G N 0.782 109.606 108.800 0.040 0.000 2.176 86 G HA2 -0.276 3.684 3.960 0.001 0.000 0.253 86 G HA3 -0.276 3.684 3.960 0.001 0.000 0.253 86 G C 0.257 175.139 174.900 -0.030 0.000 0.979 86 G CA -0.447 44.653 45.100 0.000 0.000 0.641 86 G HN 0.311 nan 8.290 nan 0.000 0.530 87 R N 0.593 121.089 120.500 -0.007 0.000 2.441 87 R HA 0.501 4.841 4.340 0.001 0.000 0.284 87 R C 1.094 177.294 176.300 -0.167 0.000 1.070 87 R CA 0.082 56.130 56.100 -0.087 0.000 1.047 87 R CB 0.826 31.117 30.300 -0.014 0.000 1.016 87 R HN 0.280 nan 8.270 nan 0.000 0.477 88 G N 2.432 110.974 108.800 -0.430 0.000 2.491 88 G HA2 0.247 4.208 3.960 0.001 0.000 0.242 88 G HA3 0.247 4.208 3.960 0.001 0.000 0.242 88 G C -0.312 174.528 174.900 -0.101 0.000 1.266 88 G CA -0.578 44.268 45.100 -0.423 0.000 0.844 88 G HN 0.375 nan 8.290 nan 0.000 0.571 89 L N 1.910 123.194 121.223 0.101 0.000 2.295 89 L HA 0.643 4.984 4.340 0.001 0.000 0.281 89 L C 0.394 177.280 176.870 0.026 0.000 1.018 89 L CA -0.376 54.508 54.840 0.074 0.000 0.841 89 L CB 1.065 43.161 42.059 0.063 0.000 1.218 89 L HN 0.698 nan 8.230 nan 0.000 0.424 90 A N 2.547 125.315 122.820 -0.085 0.000 2.602 90 A HA 0.752 5.072 4.320 0.001 0.000 0.290 90 A C -1.838 175.543 177.584 -0.340 0.000 1.114 90 A CA -0.527 51.344 52.037 -0.277 0.000 0.683 90 A CB 1.080 19.860 19.000 -0.367 0.000 1.281 90 A HN 0.410 nan 8.150 nan 0.000 0.416 91 Y N 0.075 120.358 120.300 -0.028 0.000 2.313 91 Y HA 0.502 5.052 4.550 0.001 0.000 0.332 91 Y C 0.261 176.063 175.900 -0.163 0.000 1.071 91 Y CA -0.475 57.585 58.100 -0.066 0.000 1.169 91 Y CB 1.341 39.846 38.460 0.075 0.000 1.192 91 Y HN 0.324 nan 8.280 nan 0.000 0.487 92 V N 4.657 124.481 119.914 -0.150 0.000 2.459 92 V HA 0.364 4.485 4.120 0.001 0.000 0.295 92 V C -0.954 174.975 176.094 -0.276 0.000 1.029 92 V CA -1.279 60.925 62.300 -0.160 0.000 0.874 92 V CB 0.976 32.699 31.823 -0.167 0.000 0.985 92 V HN 0.579 nan 8.190 nan 0.000 0.438 93 Y N 2.286 122.555 120.300 -0.052 0.000 2.377 93 Y HA 0.728 5.279 4.550 0.001 0.000 0.339 93 Y C 0.378 176.252 175.900 -0.044 0.000 1.011 93 Y CA -0.690 57.389 58.100 -0.035 0.000 1.093 93 Y CB 2.034 40.475 38.460 -0.033 0.000 1.201 93 Y HN 0.675 nan 8.280 nan 0.000 0.455 94 A N 2.445 125.319 122.820 0.091 0.000 2.285 94 A HA 0.482 4.802 4.320 0.001 0.000 0.310 94 A C -0.420 177.193 177.584 0.049 0.000 1.266 94 A CA -0.726 51.334 52.037 0.038 0.000 0.832 94 A CB 0.087 19.079 19.000 -0.013 0.000 1.163 94 A HN 0.916 nan 8.150 nan 0.000 0.499 95 D N 2.053 122.476 120.400 0.039 0.000 2.701 95 D HA -0.222 4.419 4.640 0.001 0.000 0.235 95 D C 1.177 177.505 176.300 0.047 0.000 1.155 95 D CA 2.535 56.552 54.000 0.028 0.000 0.649 95 D CB -1.215 39.591 40.800 0.010 0.000 1.050 95 D HN 1.892 nan 8.370 nan 0.000 0.425 96 G N -0.804 108.047 108.800 0.084 0.000 2.176 96 G HA2 -0.358 3.603 3.960 0.001 0.000 0.253 96 G HA3 -0.358 3.603 3.960 0.001 0.000 0.253 96 G C 0.227 175.250 174.900 0.204 0.000 0.979 96 G CA 0.595 45.752 45.100 0.094 0.000 0.641 96 G HN 0.476 nan 8.290 nan 0.000 0.530 97 K N 0.273 120.784 120.400 0.184 0.000 2.235 97 K HA 0.610 4.931 4.320 0.001 0.000 0.266 97 K C 0.362 176.996 176.600 0.057 0.000 0.980 97 K CA -0.706 55.660 56.287 0.133 0.000 0.849 97 K CB 1.649 34.185 32.500 0.060 0.000 1.098 97 K HN 0.213 nan 8.250 nan 0.000 0.445 98 M N 4.499 124.054 119.600 -0.075 0.000 2.227 98 M HA -0.010 4.471 4.480 0.001 0.000 0.349 98 M C 0.590 176.765 176.300 -0.209 0.000 1.443 98 M CA -0.049 54.978 55.300 -0.455 0.000 1.110 98 M CB 0.750 33.031 32.600 -0.530 0.000 1.773 98 M HN 0.536 nan 8.290 nan 0.000 0.463 99 V N 4.743 124.545 119.914 -0.187 0.000 2.407 99 V HA -0.293 3.827 4.120 0.001 0.000 0.248 99 V C 1.614 177.701 176.094 -0.012 0.000 1.055 99 V CA 2.141 64.420 62.300 -0.035 0.000 1.049 99 V CB -1.106 30.701 31.823 -0.027 0.000 0.662 99 V HN 0.836 nan 8.190 nan 0.000 0.455 100 N N 0.301 118.962 118.700 -0.065 0.000 2.120 100 N HA -0.179 4.561 4.740 0.001 0.000 0.188 100 N C 1.893 177.377 175.510 -0.044 0.000 1.024 100 N CA 1.359 54.398 53.050 -0.018 0.000 0.852 100 N CB -0.387 38.129 38.487 0.049 0.000 1.003 100 N HN 0.485 nan 8.380 nan 0.000 0.424 101 E N 0.941 121.085 120.200 -0.093 0.000 2.072 101 E HA -0.051 4.300 4.350 0.001 0.000 0.191 101 E C 1.777 178.328 176.600 -0.082 0.000 0.985 101 E CA 0.943 57.260 56.400 -0.139 0.000 0.801 101 E CB -0.142 29.429 29.700 -0.214 0.000 0.750 101 E HN 0.311 nan 8.360 nan 0.000 0.452 102 A N 1.327 124.143 122.820 -0.008 0.000 1.908 102 A HA -0.167 4.154 4.320 0.001 0.000 0.218 102 A C 2.447 180.001 177.584 -0.048 0.000 1.181 102 A CA 1.386 53.473 52.037 0.084 0.000 0.627 102 A CB -0.772 18.390 19.000 0.270 0.000 0.818 102 A HN 0.299 nan 8.150 nan 0.000 0.445 103 L N -0.768 120.404 121.223 -0.084 0.000 2.046 103 L HA -0.167 4.174 4.340 0.001 0.000 0.208 103 L C 2.520 179.246 176.870 -0.240 0.000 1.077 103 L CA 1.107 55.765 54.840 -0.304 0.000 0.747 103 L CB -0.486 41.481 42.059 -0.154 0.000 0.896 103 L HN 0.251 nan 8.230 nan 0.000 0.432 104 V N -0.372 119.467 119.914 -0.125 0.000 2.358 104 V HA -0.239 3.882 4.120 0.001 0.000 0.246 104 V C 2.651 178.711 176.094 -0.055 0.000 1.047 104 V CA 1.640 63.900 62.300 -0.067 0.000 1.035 104 V CB -0.508 31.287 31.823 -0.048 0.000 0.658 104 V HN 0.398 nan 8.190 nan 0.000 0.452 105 R N 0.409 120.859 120.500 -0.084 0.000 2.120 105 R HA -0.124 4.216 4.340 0.001 0.000 0.234 105 R C 2.034 178.296 176.300 -0.064 0.000 1.123 105 R CA 1.428 57.491 56.100 -0.062 0.000 0.975 105 R CB -0.399 29.871 30.300 -0.050 0.000 0.866 105 R HN 0.397 nan 8.270 nan 0.000 0.446 106 Q N -0.558 119.157 119.800 -0.142 0.000 2.444 106 Q HA 0.181 4.522 4.340 0.001 0.000 0.206 106 Q C 0.559 176.454 176.000 -0.175 0.000 0.948 106 Q CA 0.838 56.532 55.803 -0.182 0.000 0.946 106 Q CB 0.526 29.025 28.738 -0.397 0.000 1.027 106 Q HN 0.595 nan 8.270 nan 0.000 0.513 107 G N 1.084 109.823 108.800 -0.103 0.000 2.176 107 G HA2 -0.252 3.708 3.960 0.001 0.000 0.252 107 G HA3 -0.252 3.708 3.960 0.001 0.000 0.252 107 G C 0.467 175.155 174.900 -0.353 0.000 1.024 107 G CA 0.374 45.409 45.100 -0.108 0.000 0.755 107 G HN 0.416 nan 8.290 nan 0.000 0.507 108 L N -0.595 120.429 121.223 -0.331 0.000 2.728 108 L HA 0.648 4.989 4.340 0.001 0.000 0.238 108 L C 1.045 177.768 176.870 -0.245 0.000 1.143 108 L CA 0.589 55.224 54.840 -0.342 0.000 0.937 108 L CB 0.231 42.051 42.059 -0.399 0.000 1.225 108 L HN 0.635 nan 8.230 nan 0.000 0.507 109 A N 0.567 123.263 122.820 -0.206 0.000 2.605 109 A HA 0.532 4.853 4.320 0.001 0.000 0.294 109 A C -1.224 176.314 177.584 -0.076 0.000 1.062 109 A CA -0.697 51.262 52.037 -0.129 0.000 0.682 109 A CB 1.584 20.535 19.000 -0.082 0.000 1.278 109 A HN 0.033 nan 8.150 nan 0.000 0.410 110 K N 1.136 121.508 120.400 -0.045 0.000 2.118 110 K HA 0.698 5.019 4.320 0.001 0.000 0.254 110 K C -0.819 175.816 176.600 0.059 0.000 0.961 110 K CA -0.535 55.785 56.287 0.054 0.000 0.876 110 K CB 1.610 34.130 32.500 0.034 0.000 1.077 110 K HN 0.415 nan 8.250 nan 0.000 0.440 111 V N 2.603 122.568 119.914 0.084 0.000 2.585 111 V HA 0.140 4.261 4.120 0.001 0.000 0.296 111 V C 0.816 176.939 176.094 0.049 0.000 1.035 111 V CA -0.089 62.242 62.300 0.053 0.000 1.084 111 V CB 0.405 32.249 31.823 0.036 0.000 0.953 111 V HN 0.949 nan 8.190 nan 0.000 0.483 112 A N 4.534 127.385 122.820 0.051 0.000 2.310 112 A HA 0.373 4.694 4.320 0.001 0.000 0.260 112 A C -0.296 177.314 177.584 0.043 0.000 1.112 112 A CA -0.342 51.735 52.037 0.066 0.000 0.804 112 A CB 0.025 19.079 19.000 0.089 0.000 1.081 112 A HN 0.812 nan 8.150 nan 0.000 0.499 113 Y N 0.586 120.840 120.300 -0.077 0.000 2.569 113 Y HA 0.327 4.877 4.550 0.001 0.000 0.332 113 Y C 0.147 175.821 175.900 -0.376 0.000 1.120 113 Y CA 0.416 58.391 58.100 -0.209 0.000 1.416 113 Y CB 0.345 38.665 38.460 -0.233 0.000 1.210 113 Y HN 0.364 nan 8.280 nan 0.000 0.528 114 V N 7.669 127.354 119.914 -0.382 0.000 2.567 114 V HA 0.106 4.226 4.120 0.001 0.000 0.289 114 V C -0.905 175.004 176.094 -0.308 0.000 1.049 114 V CA -0.442 61.716 62.300 -0.237 0.000 0.969 114 V CB 0.832 32.559 31.823 -0.160 0.000 0.995 114 V HN 0.615 nan 8.190 nan 0.000 0.471 115 Y N 3.553 123.931 120.300 0.130 0.000 2.376 115 Y HA 0.397 4.948 4.550 0.001 0.000 0.326 115 Y C 0.604 176.553 175.900 0.081 0.000 0.970 115 Y CA -0.799 57.376 58.100 0.126 0.000 1.248 115 Y CB 1.210 39.740 38.460 0.117 0.000 1.117 115 Y HN 0.446 nan 8.280 nan 0.000 0.476 116 K N 4.406 124.920 120.400 0.189 0.000 2.355 116 K HA 0.120 4.441 4.320 0.001 0.000 0.270 116 K C -1.791 174.885 176.600 0.128 0.000 1.003 116 K CA -1.171 55.191 56.287 0.125 0.000 0.957 116 K CB 0.800 33.350 32.500 0.084 0.000 0.939 116 K HN 0.427 nan 8.250 nan 0.000 0.482 117 P HA 0.109 nan 4.420 nan 0.000 0.254 117 P C -0.623 176.736 177.300 0.098 0.000 1.494 117 P CA -0.085 63.066 63.100 0.085 0.000 0.961 117 P CB 0.197 31.937 31.700 0.067 0.000 1.493 118 N N 2.734 121.507 118.700 0.122 0.000 3.124 118 N HA 0.042 4.782 4.740 0.001 0.000 0.284 118 N C 0.322 175.919 175.510 0.145 0.000 1.209 118 N CA 0.121 53.248 53.050 0.128 0.000 1.149 118 N CB -0.474 38.085 38.487 0.120 0.000 1.434 118 N HN 0.279 nan 8.380 nan 0.000 0.529 119 N N -1.748 117.033 118.700 0.135 0.000 2.286 119 N HA 0.025 4.766 4.740 0.001 0.000 0.245 119 N C 0.533 176.100 175.510 0.095 0.000 1.363 119 N CA -0.273 52.854 53.050 0.129 0.000 0.822 119 N CB -0.329 38.204 38.487 0.076 0.000 1.345 119 N HN -0.163 nan 8.380 nan 0.000 0.494 120 T N 0.017 114.607 114.554 0.060 0.000 2.635 120 T HA -0.148 4.203 4.350 0.001 0.000 0.267 120 T C 0.646 175.253 174.700 -0.155 0.000 1.040 120 T CA 1.492 63.527 62.100 -0.109 0.000 1.156 120 T CB -0.346 68.370 68.868 -0.254 0.000 0.863 120 T HN 0.415 nan 8.240 nan 0.000 0.430 121 H N 0.838 119.912 119.070 0.007 0.000 2.567 121 H HA 0.273 4.830 4.556 0.001 0.000 0.294 121 H C 1.880 177.244 175.328 0.061 0.000 1.050 121 H CA -0.045 55.979 56.048 -0.040 0.000 1.168 121 H CB -0.214 29.374 29.762 -0.290 0.000 1.422 121 H HN 0.594 nan 8.280 nan 0.000 0.562 122 E N 1.258 121.549 120.200 0.152 0.000 2.051 122 E HA -0.205 4.146 4.350 0.001 0.000 0.192 122 E C 1.242 177.891 176.600 0.081 0.000 0.991 122 E CA 1.172 57.638 56.400 0.109 0.000 0.799 122 E CB 0.378 30.115 29.700 0.062 0.000 0.748 122 E HN 0.512 nan 8.360 nan 0.000 0.449 123 Q N -0.754 119.096 119.800 0.083 0.000 2.079 123 Q HA -0.193 4.148 4.340 0.001 0.000 0.200 123 Q C 2.186 178.248 176.000 0.104 0.000 0.974 123 Q CA 1.514 57.357 55.803 0.067 0.000 0.840 123 Q CB -0.345 28.426 28.738 0.056 0.000 0.898 123 Q HN 0.363 nan 8.270 nan 0.000 0.430 124 H N 1.014 120.099 119.070 0.025 0.000 2.319 124 H HA -0.110 4.447 4.556 0.001 0.000 0.297 124 H C 1.683 177.010 175.328 -0.002 0.000 1.097 124 H CA 1.622 57.674 56.048 0.007 0.000 1.285 124 H CB -0.234 29.528 29.762 -0.001 0.000 1.368 124 H HN 0.163 nan 8.280 nan 0.000 0.495 125 L N -0.342 120.845 121.223 -0.060 0.000 2.072 125 L HA -0.096 4.245 4.340 0.001 0.000 0.205 125 L C 2.779 179.603 176.870 -0.077 0.000 1.079 125 L CA 1.119 55.878 54.840 -0.135 0.000 0.752 125 L CB -0.317 41.728 42.059 -0.024 0.000 0.906 125 L HN 0.270 nan 8.230 nan 0.000 0.436 126 R N -0.132 120.352 120.500 -0.027 0.000 2.120 126 R HA -0.134 4.207 4.340 0.001 0.000 0.234 126 R C 2.241 178.510 176.300 -0.051 0.000 1.123 126 R CA 0.772 56.852 56.100 -0.033 0.000 0.975 126 R CB -0.136 30.151 30.300 -0.023 0.000 0.866 126 R HN 0.212 nan 8.270 nan 0.000 0.446 127 K N 0.426 120.804 120.400 -0.037 0.000 2.026 127 K HA -0.022 4.299 4.320 0.001 0.000 0.208 127 K C 2.112 178.674 176.600 -0.063 0.000 1.048 127 K CA 1.353 57.621 56.287 -0.032 0.000 0.929 127 K CB -0.474 32.041 32.500 0.025 0.000 0.713 127 K HN -0.006 nan 8.250 nan 0.000 0.439 128 S N 0.983 116.623 115.700 -0.099 0.000 2.402 128 S HA -0.123 4.348 4.470 0.001 0.000 0.229 128 S C 1.891 176.441 174.600 -0.084 0.000 1.021 128 S CA 1.005 59.142 58.200 -0.106 0.000 0.974 128 S CB -0.012 63.084 63.200 -0.174 0.000 0.800 128 S HN 0.413 nan 8.310 nan 0.000 0.484 129 E N 1.221 121.376 120.200 -0.075 0.000 2.106 129 E HA -0.094 4.257 4.350 0.001 0.000 0.192 129 E C 2.101 178.588 176.600 -0.189 0.000 0.984 129 E CA 0.852 57.219 56.400 -0.056 0.000 0.806 129 E CB -0.188 29.513 29.700 0.001 0.000 0.750 129 E HN 0.473 nan 8.360 nan 0.000 0.458 130 A N 0.867 123.580 122.820 -0.179 0.000 1.902 130 A HA -0.253 4.068 4.320 0.001 0.000 0.217 130 A C 2.132 179.589 177.584 -0.212 0.000 1.181 130 A CA 1.735 53.637 52.037 -0.226 0.000 0.623 130 A CB -0.636 18.274 19.000 -0.151 0.000 0.818 130 A HN 0.274 nan 8.150 nan 0.000 0.443 131 Q N -0.045 119.671 119.800 -0.140 0.000 2.030 131 Q HA -0.120 4.221 4.340 0.001 0.000 0.204 131 Q C 2.131 178.060 176.000 -0.118 0.000 0.986 131 Q CA 2.515 58.254 55.803 -0.108 0.000 0.843 131 Q CB -0.739 27.959 28.738 -0.066 0.000 0.904 131 Q HN 0.566 nan 8.270 nan 0.000 0.420 132 A N 0.073 122.829 122.820 -0.107 0.000 1.940 132 A HA -0.259 4.062 4.320 0.001 0.000 0.219 132 A C 2.027 179.516 177.584 -0.159 0.000 1.176 132 A CA 1.994 54.002 52.037 -0.047 0.000 0.631 132 A CB -0.509 18.542 19.000 0.084 0.000 0.814 132 A HN 0.396 nan 8.150 nan 0.000 0.446 133 K N -0.518 119.577 120.400 -0.509 0.000 2.057 133 K HA -0.101 4.219 4.320 0.001 0.000 0.206 133 K C 2.050 178.460 176.600 -0.315 0.000 1.050 133 K CA 1.637 57.469 56.287 -0.759 0.000 0.935 133 K CB -0.113 31.779 32.500 -1.013 0.000 0.715 133 K HN 0.293 nan 8.250 nan 0.000 0.439 134 K N 1.050 121.309 120.400 -0.235 0.000 2.147 134 K HA -0.120 4.201 4.320 0.001 0.000 0.205 134 K C 1.326 177.879 176.600 -0.079 0.000 1.049 134 K CA 1.379 57.586 56.287 -0.134 0.000 0.936 134 K CB 0.113 32.546 32.500 -0.112 0.000 0.722 134 K HN 0.209 nan 8.250 nan 0.000 0.446 135 E N 0.257 120.419 120.200 -0.063 0.000 2.489 135 E HA 0.034 4.385 4.350 0.001 0.000 0.193 135 E C -0.477 176.128 176.600 0.009 0.000 1.057 135 E CA -0.012 56.375 56.400 -0.021 0.000 0.866 135 E CB 0.206 29.898 29.700 -0.014 0.000 0.916 135 E HN 0.114 nan 8.360 nan 0.000 0.500 136 K N 0.876 121.289 120.400 0.022 0.000 3.077 136 K HA -0.191 4.129 4.320 0.001 0.000 0.264 136 K C -0.595 176.066 176.600 0.101 0.000 1.008 136 K CA 0.206 56.545 56.287 0.086 0.000 0.740 136 K CB -1.543 30.990 32.500 0.055 0.000 1.273 136 K HN 0.239 nan 8.250 nan 0.000 0.477 137 L N 1.059 122.350 121.223 0.113 0.000 2.349 137 L HA 0.126 4.467 4.340 0.001 0.000 0.275 137 L C 1.522 178.352 176.870 -0.068 0.000 1.115 137 L CA -0.309 54.554 54.840 0.037 0.000 0.820 137 L CB 0.624 42.696 42.059 0.023 0.000 1.135 137 L HN 0.343 nan 8.230 nan 0.000 0.445 138 N N 1.743 120.329 118.700 -0.189 0.000 1.320 138 N HA -0.396 4.345 4.740 0.001 0.000 0.139 138 N C 1.194 176.200 175.510 -0.840 0.000 0.550 138 N CA 2.355 55.023 53.050 -0.635 0.000 1.036 138 N CB -0.686 37.327 38.487 -0.790 0.000 1.344 138 N HN 0.665 nan 8.380 nan 0.000 0.468 139 I N 0.074 119.980 120.570 -1.107 0.000 2.399 139 I HA -0.217 3.954 4.170 0.001 0.000 0.254 139 I C 1.411 177.185 176.117 -0.571 0.000 1.146 139 I CA 1.573 62.392 61.300 -0.801 0.000 1.412 139 I CB -0.178 37.281 38.000 -0.903 0.000 1.076 139 I HN 0.421 nan 8.210 nan 0.000 0.432 140 W N 0.420 121.620 121.300 -0.167 0.000 3.353 140 W HA 0.136 4.796 4.660 0.000 0.000 0.304 140 W C 1.599 178.088 176.519 -0.050 0.000 1.273 140 W CA -0.356 56.938 57.345 -0.085 0.000 1.773 140 W CB -0.257 29.151 29.460 -0.087 0.000 1.095 140 W HN 0.051 nan 8.180 nan 0.000 0.676 141 S N 0.000 115.764 115.700 0.107 0.000 2.498 141 S HA 0.000 4.471 4.470 0.001 0.000 0.327 141 S CA 0.000 58.262 58.200 0.104 0.000 1.107 141 S CB 0.000 63.257 63.200 0.095 0.000 0.593 141 S HN 0.000 nan 8.310 nan 0.000 0.517