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 1ez6_1_A DATA FIRST_RESID 7 DATA SEQUENCE LHKEPATLIK AIDGDTVKLM YKGQPMVFRL LLVDIPETKH PKKGVEKYGP DATA SEQUENCE EAAAFTKKMV ENAKKIEVEF DKGQRTDKYG RGLAYIYADG KMVNEALVRQ DATA SEQUENCE GLAKVAYVYK GNNTHEQLLR KAEAQAKKEK 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 0.000 177.001 176.870 0.218 0.000 1.165 7 L CA 0.000 54.948 54.840 0.179 0.000 0.813 7 L CB 0.000 42.171 42.059 0.186 0.000 0.961 8 H N 3.113 122.263 119.070 0.133 0.000 2.466 8 H HA 0.454 5.011 4.556 0.001 0.000 0.338 8 H C -1.153 174.245 175.328 0.117 0.000 1.091 8 H CA -0.800 55.312 56.048 0.107 0.000 1.207 8 H CB 1.990 31.821 29.762 0.115 0.000 1.466 8 H HN 0.542 nan 8.280 nan 0.000 0.493 9 K N 3.977 124.275 120.400 -0.170 0.000 2.205 9 K HA 0.208 4.529 4.320 0.001 0.000 0.279 9 K C -0.516 175.781 176.600 -0.506 0.000 1.027 9 K CA -0.349 55.779 56.287 -0.264 0.000 0.932 9 K CB 1.361 33.719 32.500 -0.238 0.000 1.032 9 K HN 0.606 nan 8.250 nan 0.000 0.466 10 E N 2.911 122.952 120.200 -0.266 0.000 2.238 10 E HA 0.280 4.630 4.350 0.001 0.000 0.267 10 E C -2.515 174.083 176.600 -0.004 0.000 0.887 10 E CA -2.437 53.881 56.400 -0.137 0.000 0.769 10 E CB 1.716 31.480 29.700 0.107 0.000 1.187 10 E HN 0.332 nan 8.360 nan 0.000 0.416 11 P HA 0.113 nan 4.420 nan 0.000 0.269 11 P C -1.188 176.158 177.300 0.077 0.000 1.209 11 P CA 0.040 63.156 63.100 0.027 0.000 0.776 11 P CB 0.947 32.659 31.700 0.020 0.000 0.876 12 A N 2.061 124.908 122.820 0.045 0.000 2.564 12 A HA 0.802 5.122 4.320 0.001 0.000 0.288 12 A C -0.871 176.731 177.584 0.029 0.000 1.164 12 A CA -0.444 51.634 52.037 0.067 0.000 0.712 12 A CB 1.096 20.108 19.000 0.021 0.000 1.303 12 A HN 0.419 nan 8.150 nan 0.000 0.418 13 T N 1.020 115.600 114.554 0.042 0.000 2.841 13 T HA 0.491 4.842 4.350 0.001 0.000 0.283 13 T C -0.471 174.242 174.700 0.022 0.000 1.000 13 T CA -0.365 61.750 62.100 0.025 0.000 0.977 13 T CB 1.195 70.082 68.868 0.031 0.000 0.979 13 T HN 0.726 nan 8.240 nan 0.000 0.446 14 L N 3.619 124.845 121.223 0.005 0.000 2.490 14 L HA 0.327 4.667 4.340 0.001 0.000 0.274 14 L C 0.460 177.344 176.870 0.023 0.000 1.201 14 L CA 0.591 55.436 54.840 0.007 0.000 0.869 14 L CB -0.093 41.962 42.059 -0.007 0.000 1.123 14 L HN 0.771 nan 8.230 nan 0.000 0.484 15 I N 2.443 123.034 120.570 0.035 0.000 3.136 15 I HA 0.192 4.363 4.170 0.001 0.000 0.262 15 I C 0.262 176.396 176.117 0.027 0.000 1.132 15 I CA -0.013 61.310 61.300 0.037 0.000 1.450 15 I CB 0.185 38.217 38.000 0.055 0.000 1.315 15 I HN 0.619 nan 8.210 nan 0.000 0.460 16 K N 1.084 121.501 120.400 0.029 0.000 2.583 16 K HA 0.535 4.856 4.320 0.001 0.000 0.260 16 K C -1.679 174.933 176.600 0.020 0.000 0.931 16 K CA -0.582 55.717 56.287 0.020 0.000 0.849 16 K CB 1.854 34.366 32.500 0.021 0.000 1.347 16 K HN 0.010 nan 8.250 nan 0.000 0.425 17 A N 4.700 127.525 122.820 0.009 0.000 2.366 17 A HA 0.424 4.745 4.320 0.001 0.000 0.272 17 A C 0.592 178.181 177.584 0.009 0.000 1.135 17 A CA -0.509 51.533 52.037 0.008 0.000 0.804 17 A CB -0.088 18.912 19.000 -0.001 0.000 1.064 17 A HN 0.778 nan 8.150 nan 0.000 0.499 18 I N 0.167 120.743 120.570 0.010 0.000 3.939 18 I HA 0.185 4.356 4.170 0.001 0.000 0.313 18 I C 0.147 176.264 176.117 -0.000 0.000 1.274 18 I CA 0.498 61.800 61.300 0.005 0.000 1.301 18 I CB 0.350 38.352 38.000 0.003 0.000 1.105 18 I HN 0.631 nan 8.210 nan 0.000 0.427 19 D N -1.476 118.925 120.400 0.001 0.000 2.913 19 D HA 0.145 4.786 4.640 0.001 0.000 0.293 19 D C 0.544 176.847 176.300 0.006 0.000 1.238 19 D CA 0.223 54.222 54.000 -0.002 0.000 0.738 19 D CB 0.569 41.358 40.800 -0.018 0.000 1.254 19 D HN -0.054 nan 8.370 nan 0.000 0.429 20 G N 0.070 108.874 108.800 0.007 0.000 2.469 20 G HA2 -0.222 3.739 3.960 0.001 0.000 0.220 20 G HA3 -0.222 3.739 3.960 0.001 0.000 0.220 20 G C 0.765 175.668 174.900 0.005 0.000 1.136 20 G CA 1.819 46.930 45.100 0.019 0.000 0.759 20 G HN 0.587 nan 8.290 nan 0.000 0.562 21 D N -1.619 118.770 120.400 -0.019 0.000 2.398 21 D HA 0.158 4.799 4.640 0.001 0.000 0.210 21 D C 0.320 176.607 176.300 -0.022 0.000 1.094 21 D CA 0.015 53.996 54.000 -0.030 0.000 0.839 21 D CB 0.161 40.926 40.800 -0.058 0.000 0.963 21 D HN 0.065 nan 8.370 nan 0.000 0.506 22 T N 0.262 114.810 114.554 -0.011 0.000 2.971 22 T HA 0.551 4.902 4.350 0.001 0.000 0.304 22 T C -0.768 173.946 174.700 0.022 0.000 1.038 22 T CA -0.740 61.363 62.100 0.005 0.000 1.007 22 T CB 2.220 71.078 68.868 -0.017 0.000 1.055 22 T HN 0.134 nan 8.240 nan 0.000 0.451 23 V N 0.504 120.451 119.914 0.054 0.000 2.876 23 V HA 0.782 4.903 4.120 0.001 0.000 0.312 23 V C -0.810 175.355 176.094 0.119 0.000 1.085 23 V CA -1.169 61.166 62.300 0.057 0.000 0.945 23 V CB 2.147 33.983 31.823 0.021 0.000 1.017 23 V HN 0.821 nan 8.190 nan 0.000 0.428 24 K N 3.650 124.110 120.400 0.099 0.000 2.240 24 K HA 0.755 5.076 4.320 0.001 0.000 0.271 24 K C -1.436 175.249 176.600 0.142 0.000 1.018 24 K CA -0.648 55.720 56.287 0.134 0.000 0.874 24 K CB 1.217 33.767 32.500 0.083 0.000 1.098 24 K HN 0.855 nan 8.250 nan 0.000 0.458 25 L N 3.557 124.920 121.223 0.233 0.000 2.341 25 L HA 0.511 4.852 4.340 0.001 0.000 0.267 25 L C -0.436 176.574 176.870 0.232 0.000 1.009 25 L CA -1.368 53.580 54.840 0.180 0.000 0.819 25 L CB 1.857 43.959 42.059 0.072 0.000 1.323 25 L HN 0.607 nan 8.230 nan 0.000 0.425 26 M N 2.467 122.167 119.600 0.167 0.000 2.105 26 M HA 0.289 4.770 4.480 0.001 0.000 0.350 26 M C -1.404 175.041 176.300 0.242 0.000 1.308 26 M CA 0.015 55.420 55.300 0.175 0.000 1.108 26 M CB 0.209 32.870 32.600 0.101 0.000 1.622 26 M HN 0.363 nan 8.290 nan 0.000 0.468 27 Y N 4.315 124.713 120.300 0.163 0.000 2.361 27 Y HA 0.372 4.923 4.550 0.002 0.000 0.337 27 Y C -0.015 175.977 175.900 0.154 0.000 0.965 27 Y CA -1.032 57.183 58.100 0.191 0.000 1.091 27 Y CB 1.068 39.759 38.460 0.384 0.000 1.182 27 Y HN 0.790 nan 8.280 nan 0.000 0.450 28 K N 4.983 125.128 120.400 -0.425 0.000 3.177 28 K HA -0.264 4.056 4.320 0.001 0.000 0.266 28 K C 1.006 177.534 176.600 -0.120 0.000 0.937 28 K CA 1.217 57.298 56.287 -0.344 0.000 0.702 28 K CB -1.408 30.778 32.500 -0.522 0.000 1.365 28 K HN 1.319 nan 8.250 nan 0.000 0.466 29 G N -0.792 107.984 108.800 -0.041 0.000 2.284 29 G HA2 -0.368 3.593 3.960 0.001 0.000 0.247 29 G HA3 -0.368 3.593 3.960 0.001 0.000 0.247 29 G C -0.219 174.703 174.900 0.036 0.000 1.012 29 G CA 0.638 45.739 45.100 0.002 0.000 0.618 29 G HN 0.465 nan 8.290 nan 0.000 0.521 30 Q N 1.570 121.408 119.800 0.064 0.000 2.266 30 Q HA 0.669 5.010 4.340 0.001 0.000 0.261 30 Q C -2.637 173.442 176.000 0.132 0.000 0.985 30 Q CA -2.415 53.440 55.803 0.087 0.000 0.873 30 Q CB 1.940 30.729 28.738 0.085 0.000 1.306 30 Q HN 0.292 nan 8.270 nan 0.000 0.447 31 P HA 0.084 nan 4.420 nan 0.000 0.271 31 P C -1.053 176.326 177.300 0.131 0.000 1.218 31 P CA 0.037 63.211 63.100 0.123 0.000 0.780 31 P CB 0.696 32.445 31.700 0.082 0.000 0.901 32 M N 1.647 121.343 119.600 0.161 0.000 2.365 32 M HA 0.207 4.688 4.480 0.001 0.000 0.288 32 M C -1.496 174.849 176.300 0.074 0.000 1.152 32 M CA -0.893 54.455 55.300 0.078 0.000 0.948 32 M CB 2.519 35.166 32.600 0.078 0.000 1.729 32 M HN -0.068 nan 8.290 nan 0.000 0.487 33 V N 4.060 123.938 119.914 -0.060 0.000 2.465 33 V HA 0.454 4.575 4.120 0.001 0.000 0.279 33 V C -0.911 175.058 176.094 -0.209 0.000 1.045 33 V CA -0.027 62.258 62.300 -0.025 0.000 0.938 33 V CB 1.065 32.874 31.823 -0.023 0.000 0.986 33 V HN 0.577 nan 8.190 nan 0.000 0.467 34 F N 3.624 123.555 119.950 -0.032 0.000 2.495 34 F HA 0.691 5.219 4.527 0.001 0.000 0.327 34 F C 0.201 175.959 175.800 -0.071 0.000 1.103 34 F CA -0.826 57.133 58.000 -0.069 0.000 0.949 34 F CB 1.778 40.700 39.000 -0.129 0.000 1.142 34 F HN 0.339 nan 8.300 nan 0.000 0.457 35 R N 3.133 123.672 120.500 0.066 0.000 2.294 35 R HA 0.454 4.794 4.340 0.001 0.000 0.319 35 R C -1.436 174.858 176.300 -0.010 0.000 0.984 35 R CA -0.519 55.582 56.100 0.002 0.000 0.861 35 R CB 0.379 30.656 30.300 -0.039 0.000 1.104 35 R HN 0.535 nan 8.270 nan 0.000 0.451 36 L N 5.920 127.126 121.223 -0.030 0.000 2.462 36 L HA 0.178 4.519 4.340 0.001 0.000 0.272 36 L C 0.237 177.058 176.870 -0.081 0.000 1.166 36 L CA 0.161 54.967 54.840 -0.056 0.000 0.880 36 L CB 0.059 42.095 42.059 -0.039 0.000 1.142 36 L HN 0.708 nan 8.230 nan 0.000 0.473 37 L N 5.269 126.398 121.223 -0.157 0.000 2.485 37 L HA 0.005 4.346 4.340 0.001 0.000 0.275 37 L C 1.123 177.977 176.870 -0.026 0.000 1.207 37 L CA -0.160 54.581 54.840 -0.165 0.000 0.855 37 L CB 0.254 42.027 42.059 -0.477 0.000 1.114 37 L HN 0.578 nan 8.230 nan 0.000 0.485 38 L N 2.176 123.411 121.223 0.020 0.000 4.232 38 L HA -0.191 4.149 4.340 0.001 0.000 0.415 38 L C -0.406 176.478 176.870 0.025 0.000 1.168 38 L CA 0.195 55.072 54.840 0.062 0.000 0.966 38 L CB -1.661 40.489 42.059 0.150 0.000 2.052 38 L HN 0.511 nan 8.230 nan 0.000 0.887 39 V N -4.514 115.393 119.914 -0.012 0.000 2.656 39 V HA 0.776 4.897 4.120 0.001 0.000 0.307 39 V C -0.354 175.699 176.094 -0.069 0.000 1.051 39 V CA -0.693 61.587 62.300 -0.035 0.000 0.893 39 V CB 2.449 34.254 31.823 -0.029 0.000 0.999 39 V HN 0.052 nan 8.190 nan 0.000 0.426 40 D N 4.742 125.088 120.400 -0.090 0.000 2.441 40 D HA 0.601 5.242 4.640 0.001 0.000 0.231 40 D C -0.362 175.867 176.300 -0.117 0.000 1.073 40 D CA 0.159 54.091 54.000 -0.113 0.000 0.850 40 D CB 1.459 42.177 40.800 -0.137 0.000 1.062 40 D HN 0.665 nan 8.370 nan 0.000 0.524 41 I N 2.752 123.255 120.570 -0.111 0.000 2.460 41 I HA 0.308 4.479 4.170 0.001 0.000 0.298 41 I C -2.061 173.997 176.117 -0.099 0.000 0.989 41 I CA -2.339 58.900 61.300 -0.102 0.000 1.173 41 I CB 1.711 39.664 38.000 -0.077 0.000 1.338 41 I HN -0.012 nan 8.210 nan 0.000 0.456 42 P HA 0.069 nan 4.420 nan 0.000 0.263 42 P C -0.714 176.561 177.300 -0.043 0.000 1.195 42 P CA 0.097 63.172 63.100 -0.042 0.000 0.762 42 P CB 0.369 32.077 31.700 0.014 0.000 0.799 43 E N 1.252 121.417 120.200 -0.058 0.000 2.313 43 E HA 0.159 4.509 4.350 0.001 0.000 0.272 43 E C 0.557 177.167 176.600 0.017 0.000 1.038 43 E CA -0.102 56.263 56.400 -0.058 0.000 0.863 43 E CB 0.920 30.516 29.700 -0.174 0.000 1.060 43 E HN 0.318 nan 8.360 nan 0.000 0.402 44 T N 1.455 116.015 114.554 0.010 0.000 2.999 44 T HA 0.074 4.425 4.350 0.001 0.000 0.247 44 T C 0.465 175.180 174.700 0.025 0.000 1.012 44 T CA 0.329 62.440 62.100 0.018 0.000 1.048 44 T CB 0.357 69.229 68.868 0.008 0.000 1.020 44 T HN 0.209 nan 8.240 nan 0.000 0.478 45 K N 1.712 122.123 120.400 0.018 0.000 2.981 45 K HA 0.174 4.495 4.320 0.001 0.000 0.213 45 K C -0.567 176.063 176.600 0.051 0.000 1.154 45 K CA -0.381 55.917 56.287 0.017 0.000 1.111 45 K CB 0.268 32.762 32.500 -0.010 0.000 0.975 45 K HN 0.183 nan 8.250 nan 0.000 0.462 46 H N 3.126 122.169 119.070 -0.044 0.000 2.955 46 H HA 0.056 4.613 4.556 0.001 0.000 0.290 46 H C -1.497 173.806 175.328 -0.042 0.000 1.047 46 H CA -2.208 53.813 56.048 -0.046 0.000 1.484 46 H CB 0.962 30.702 29.762 -0.037 0.000 1.501 46 H HN 0.090 nan 8.280 nan 0.000 0.521 47 P HA -0.195 nan 4.420 nan 0.000 0.214 47 P C 0.062 177.313 177.300 -0.082 0.000 1.169 47 P CA 1.419 64.554 63.100 0.060 0.000 0.908 47 P CB 0.473 32.222 31.700 0.082 0.000 0.791 48 K N -0.982 119.257 120.400 -0.268 0.000 2.207 48 K HA 0.363 4.684 4.320 0.001 0.000 0.255 48 K C 0.371 176.506 176.600 -0.776 0.000 0.941 48 K CA -0.622 55.436 56.287 -0.381 0.000 0.825 48 K CB 0.919 33.285 32.500 -0.223 0.000 1.119 48 K HN -0.143 nan 8.250 nan 0.000 0.430 49 K N 1.382 121.540 120.400 -0.403 0.000 3.459 49 K HA -0.180 4.140 4.320 0.001 0.000 0.291 49 K C 0.766 177.259 176.600 -0.178 0.000 0.863 49 K CA 1.170 57.288 56.287 -0.283 0.000 1.269 49 K CB -2.123 30.204 32.500 -0.287 0.000 1.300 49 K HN 1.130 nan 8.250 nan 0.000 0.507 50 G N -0.209 108.473 108.800 -0.197 0.000 2.550 50 G HA2 -0.372 3.589 3.960 0.001 0.000 0.277 50 G HA3 -0.372 3.589 3.960 0.001 0.000 0.277 50 G C -0.025 174.897 174.900 0.036 0.000 1.190 50 G CA 0.137 45.212 45.100 -0.041 0.000 0.971 50 G HN 0.664 nan 8.290 nan 0.000 0.559 51 V N 1.456 121.379 119.914 0.014 0.000 2.617 51 V HA 0.393 4.514 4.120 0.001 0.000 0.304 51 V C 0.692 176.794 176.094 0.012 0.000 1.040 51 V CA 1.393 63.703 62.300 0.016 0.000 1.149 51 V CB 0.714 32.534 31.823 -0.006 0.000 0.914 51 V HN 0.748 nan 8.190 nan 0.000 0.487 52 E N 2.228 122.440 120.200 0.021 0.000 2.316 52 E HA 0.540 4.891 4.350 0.001 0.000 0.258 52 E C -0.613 175.969 176.600 -0.029 0.000 0.952 52 E CA -1.325 55.081 56.400 0.010 0.000 0.818 52 E CB 0.852 30.580 29.700 0.047 0.000 1.260 52 E HN 0.540 nan 8.360 nan 0.000 0.416 53 K N 0.753 121.122 120.400 -0.053 0.000 2.484 53 K HA -0.056 4.264 4.320 0.001 0.000 0.280 53 K C -0.821 175.742 176.600 -0.062 0.000 1.013 53 K CA 0.703 56.897 56.287 -0.154 0.000 1.029 53 K CB -0.318 32.096 32.500 -0.143 0.000 0.902 53 K HN 0.625 nan 8.250 nan 0.000 0.481 54 Y N 0.635 120.898 120.300 -0.062 0.000 4.782 54 Y HA -0.336 4.214 4.550 0.001 0.000 0.273 54 Y C 1.566 177.430 175.900 -0.061 0.000 0.984 54 Y CA 1.656 59.713 58.100 -0.071 0.000 1.897 54 Y CB -2.001 36.392 38.460 -0.112 0.000 1.230 54 Y HN 0.812 nan 8.280 nan 0.000 0.470 55 G N 0.064 108.897 108.800 0.055 0.000 2.491 55 G HA2 -0.239 3.721 3.960 0.001 0.000 0.218 55 G HA3 -0.239 3.721 3.960 0.001 0.000 0.218 55 G C -0.483 174.433 174.900 0.027 0.000 1.180 55 G CA 1.672 46.789 45.100 0.028 0.000 0.774 55 G HN 0.415 nan 8.290 nan 0.000 0.562 56 P HA -0.007 nan 4.420 nan 0.000 0.218 56 P C 1.414 178.741 177.300 0.045 0.000 1.148 56 P CA 1.295 64.406 63.100 0.019 0.000 0.822 56 P CB 0.068 31.767 31.700 -0.000 0.000 0.784 57 E N -0.494 119.745 120.200 0.065 0.000 2.107 57 E HA -0.045 4.306 4.350 0.001 0.000 0.191 57 E C 2.147 178.812 176.600 0.109 0.000 0.982 57 E CA 1.216 57.675 56.400 0.098 0.000 0.809 57 E CB -1.061 28.724 29.700 0.141 0.000 0.756 57 E HN 0.103 nan 8.360 nan 0.000 0.459 58 A N 1.134 123.998 122.820 0.073 0.000 1.877 58 A HA -0.102 4.219 4.320 0.001 0.000 0.216 58 A C 2.376 180.022 177.584 0.102 0.000 1.186 58 A CA 1.853 53.921 52.037 0.051 0.000 0.620 58 A CB -0.910 18.086 19.000 -0.006 0.000 0.822 58 A HN 0.285 nan 8.150 nan 0.000 0.443 59 A N -0.174 122.687 122.820 0.068 0.000 1.933 59 A HA 0.144 4.465 4.320 0.001 0.000 0.218 59 A C 2.488 180.117 177.584 0.075 0.000 1.175 59 A CA 2.129 54.202 52.037 0.060 0.000 0.628 59 A CB -0.968 18.051 19.000 0.032 0.000 0.814 59 A HN 1.061 nan 8.150 nan 0.000 0.444 60 A N -1.299 121.573 122.820 0.087 0.000 1.898 60 A HA -0.021 4.300 4.320 0.001 0.000 0.216 60 A C 2.045 179.682 177.584 0.089 0.000 1.181 60 A CA 1.498 53.580 52.037 0.074 0.000 0.620 60 A CB -0.693 18.351 19.000 0.074 0.000 0.819 60 A HN 0.647 nan 8.150 nan 0.000 0.442 61 F N 1.133 121.081 119.950 -0.004 0.000 2.075 61 F HA -0.176 4.352 4.527 0.002 0.000 0.297 61 F C 2.563 178.352 175.800 -0.017 0.000 1.113 61 F CA 2.405 60.400 58.000 -0.009 0.000 1.218 61 F CB -0.569 38.425 39.000 -0.009 0.000 0.984 61 F HN 0.203 nan 8.300 nan 0.000 0.472 62 T N 0.513 115.182 114.554 0.192 0.000 2.708 62 T HA -0.266 4.085 4.350 0.001 0.000 0.266 62 T C 1.941 176.618 174.700 -0.039 0.000 1.037 62 T CA 1.837 63.979 62.100 0.071 0.000 1.146 62 T CB -0.380 68.541 68.868 0.089 0.000 0.865 62 T HN 0.249 nan 8.240 nan 0.000 0.435 63 K N 0.737 121.128 120.400 -0.015 0.000 2.020 63 K HA -0.199 4.122 4.320 0.001 0.000 0.212 63 K C 2.283 178.841 176.600 -0.070 0.000 1.050 63 K CA 1.388 57.656 56.287 -0.032 0.000 0.929 63 K CB -0.022 32.473 32.500 -0.009 0.000 0.714 63 K HN -0.051 nan 8.250 nan 0.000 0.443 64 K N 0.675 121.014 120.400 -0.102 0.000 2.097 64 K HA -0.123 4.198 4.320 0.001 0.000 0.206 64 K C 2.031 178.525 176.600 -0.176 0.000 1.049 64 K CA 1.632 57.840 56.287 -0.132 0.000 0.933 64 K CB -0.310 32.100 32.500 -0.149 0.000 0.717 64 K HN 0.357 nan 8.250 nan 0.000 0.442 65 M N 0.453 119.896 119.600 -0.262 0.000 2.175 65 M HA -0.144 4.337 4.480 0.001 0.000 0.264 65 M C 1.724 177.938 176.300 -0.144 0.000 1.063 65 M CA 1.403 56.549 55.300 -0.257 0.000 1.119 65 M CB 0.185 32.570 32.600 -0.358 0.000 1.377 65 M HN -0.017 nan 8.290 nan 0.000 0.415 66 V N -3.491 116.357 119.914 -0.109 0.000 2.878 66 V HA 0.006 4.127 4.120 0.001 0.000 0.250 66 V C 1.597 177.656 176.094 -0.058 0.000 1.075 66 V CA 1.176 63.431 62.300 -0.074 0.000 1.096 66 V CB -0.890 30.897 31.823 -0.060 0.000 0.724 66 V HN 0.437 nan 8.190 nan 0.000 0.467 67 E N 1.335 121.499 120.200 -0.059 0.000 2.107 67 E HA -0.094 4.257 4.350 0.001 0.000 0.191 67 E C 1.369 177.943 176.600 -0.043 0.000 0.982 67 E CA 1.259 57.633 56.400 -0.043 0.000 0.809 67 E CB -0.076 29.600 29.700 -0.041 0.000 0.756 67 E HN 0.611 nan 8.360 nan 0.000 0.459 68 N N 0.231 118.897 118.700 -0.057 0.000 2.322 68 N HA 0.082 4.823 4.740 0.001 0.000 0.194 68 N C -0.370 175.113 175.510 -0.045 0.000 1.126 68 N CA 0.096 53.116 53.050 -0.050 0.000 0.845 68 N CB 0.633 39.084 38.487 -0.060 0.000 0.976 68 N HN -0.005 nan 8.380 nan 0.000 0.475 69 A N 0.697 123.490 122.820 -0.045 0.000 2.354 69 A HA 0.231 4.552 4.320 0.001 0.000 0.269 69 A C 1.121 178.690 177.584 -0.025 0.000 1.109 69 A CA -0.309 51.706 52.037 -0.036 0.000 0.800 69 A CB 0.861 19.839 19.000 -0.036 0.000 1.045 69 A HN 0.063 nan 8.150 nan 0.000 0.489 70 K N 0.597 120.985 120.400 -0.019 0.000 2.116 70 K HA -0.013 4.308 4.320 0.001 0.000 0.203 70 K C 0.023 176.616 176.600 -0.011 0.000 1.052 70 K CA 1.169 57.448 56.287 -0.014 0.000 0.952 70 K CB 0.024 32.517 32.500 -0.011 0.000 0.729 70 K HN 0.593 nan 8.250 nan 0.000 0.446 71 K N 1.110 121.504 120.400 -0.011 0.000 2.507 71 K HA 0.378 4.699 4.320 0.001 0.000 0.252 71 K C -1.036 175.561 176.600 -0.006 0.000 0.943 71 K CA -0.267 56.015 56.287 -0.008 0.000 0.808 71 K CB 2.095 34.591 32.500 -0.007 0.000 1.142 71 K HN -0.068 nan 8.250 nan 0.000 0.426 72 I N 2.799 123.362 120.570 -0.012 0.000 2.336 72 I HA 0.269 4.440 4.170 0.001 0.000 0.292 72 I C -0.191 175.915 176.117 -0.018 0.000 0.991 72 I CA -0.552 60.736 61.300 -0.020 0.000 1.227 72 I CB 1.551 39.525 38.000 -0.043 0.000 1.366 72 I HN 0.509 nan 8.210 nan 0.000 0.466 73 E N 4.545 124.748 120.200 0.005 0.000 2.256 73 E HA 0.612 4.963 4.350 0.001 0.000 0.267 73 E C -1.358 175.235 176.600 -0.013 0.000 0.892 73 E CA -0.771 55.626 56.400 -0.005 0.000 0.775 73 E CB 3.333 33.020 29.700 -0.023 0.000 1.207 73 E HN 0.222 nan 8.360 nan 0.000 0.420 74 V N 1.776 121.626 119.914 -0.108 0.000 2.555 74 V HA 0.326 4.447 4.120 0.001 0.000 0.302 74 V C -0.664 175.347 176.094 -0.140 0.000 1.038 74 V CA -0.504 61.633 62.300 -0.271 0.000 0.887 74 V CB 1.815 33.243 31.823 -0.658 0.000 0.991 74 V HN 0.677 nan 8.190 nan 0.000 0.434 75 E N 3.713 123.865 120.200 -0.080 0.000 2.279 75 E HA 0.426 4.777 4.350 0.001 0.000 0.252 75 E C -1.409 175.215 176.600 0.040 0.000 0.894 75 E CA -0.531 55.935 56.400 0.109 0.000 0.785 75 E CB 0.937 30.889 29.700 0.419 0.000 1.237 75 E HN 0.468 nan 8.360 nan 0.000 0.418 76 F N 2.100 122.142 119.950 0.153 0.000 2.450 76 F HA 0.140 4.668 4.527 0.001 0.000 0.339 76 F C 1.289 177.190 175.800 0.168 0.000 1.146 76 F CA 0.254 58.326 58.000 0.120 0.000 1.267 76 F CB 0.533 39.596 39.000 0.104 0.000 1.178 76 F HN 0.484 nan 8.300 nan 0.000 0.585 77 D N 0.381 120.970 120.400 0.315 0.000 2.539 77 D HA 0.192 4.833 4.640 0.001 0.000 0.280 77 D C 0.655 177.075 176.300 0.201 0.000 1.208 77 D CA -0.300 53.859 54.000 0.265 0.000 1.088 77 D CB 1.128 42.056 40.800 0.213 0.000 1.149 77 D HN 0.399 nan 8.370 nan 0.000 0.596 78 K N -0.829 119.655 120.400 0.141 0.000 2.393 78 K HA 0.323 4.644 4.320 0.001 0.000 0.193 78 K C 1.019 177.659 176.600 0.066 0.000 1.026 78 K CA -0.324 56.021 56.287 0.096 0.000 1.064 78 K CB -0.079 32.463 32.500 0.071 0.000 0.833 78 K HN 0.216 nan 8.250 nan 0.000 0.521 79 G N 0.621 109.463 108.800 0.069 0.000 2.504 79 G HA2 0.100 4.060 3.960 0.001 0.000 0.257 79 G HA3 0.100 4.060 3.960 0.001 0.000 0.257 79 G C -0.783 174.136 174.900 0.031 0.000 1.451 79 G CA -0.768 44.352 45.100 0.034 0.000 1.059 79 G HN 0.268 nan 8.290 nan 0.000 0.550 80 Q N -0.942 118.860 119.800 0.003 0.000 2.364 80 Q HA 0.254 4.595 4.340 0.001 0.000 0.267 80 Q C 0.798 176.852 176.000 0.090 0.000 0.999 80 Q CA 0.151 55.965 55.803 0.018 0.000 0.886 80 Q CB 1.029 29.757 28.738 -0.017 0.000 1.243 80 Q HN 0.328 nan 8.270 nan 0.000 0.415 81 R N -0.028 120.505 120.500 0.055 0.000 2.308 81 R HA 0.078 4.419 4.340 0.001 0.000 0.202 81 R C 0.047 176.413 176.300 0.110 0.000 0.898 81 R CA 0.479 56.625 56.100 0.077 0.000 1.046 81 R CB 0.779 30.961 30.300 -0.196 0.000 1.026 81 R HN 0.761 nan 8.270 nan 0.000 0.512 82 T N -1.995 112.607 114.554 0.079 0.000 2.903 82 T HA 0.452 4.803 4.350 0.001 0.000 0.299 82 T C -0.756 174.010 174.700 0.109 0.000 1.093 82 T CA -1.181 60.960 62.100 0.067 0.000 1.002 82 T CB 2.276 71.150 68.868 0.009 0.000 1.127 82 T HN 0.009 nan 8.240 nan 0.000 0.488 83 D N 0.594 121.047 120.400 0.089 0.000 2.506 83 D HA 0.261 4.902 4.640 0.001 0.000 0.272 83 D C 1.201 177.529 176.300 0.046 0.000 1.214 83 D CA -0.993 53.068 54.000 0.101 0.000 1.067 83 D CB 0.764 41.596 40.800 0.053 0.000 1.117 83 D HN 0.753 nan 8.370 nan 0.000 0.578 84 K N -1.175 119.210 120.400 -0.025 0.000 2.362 84 K HA -0.127 4.194 4.320 0.001 0.000 0.200 84 K C 0.787 177.198 176.600 -0.315 0.000 1.046 84 K CA 1.096 57.262 56.287 -0.201 0.000 0.952 84 K CB -0.545 31.754 32.500 -0.335 0.000 0.753 84 K HN 0.365 nan 8.250 nan 0.000 0.466 85 Y N 0.639 120.931 120.300 -0.012 0.000 2.493 85 Y HA 0.273 4.824 4.550 0.001 0.000 0.275 85 Y C 1.306 177.190 175.900 -0.027 0.000 1.183 85 Y CA -0.035 58.054 58.100 -0.019 0.000 1.258 85 Y CB 0.717 39.162 38.460 -0.026 0.000 1.108 85 Y HN 0.302 nan 8.280 nan 0.000 0.521 86 G N 0.941 109.782 108.800 0.068 0.000 2.143 86 G HA2 -0.312 3.648 3.960 0.001 0.000 0.248 86 G HA3 -0.312 3.648 3.960 0.001 0.000 0.248 86 G C 0.252 175.145 174.900 -0.012 0.000 0.991 86 G CA -0.336 44.776 45.100 0.021 0.000 0.689 86 G HN 0.349 nan 8.290 nan 0.000 0.522 87 R N 0.346 120.847 120.500 0.001 0.000 2.390 87 R HA 0.486 4.827 4.340 0.001 0.000 0.291 87 R C 1.160 177.380 176.300 -0.133 0.000 1.070 87 R CA 0.163 56.212 56.100 -0.085 0.000 1.014 87 R CB 0.819 31.094 30.300 -0.042 0.000 1.007 87 R HN 0.287 nan 8.270 nan 0.000 0.466 88 G N 2.760 111.345 108.800 -0.358 0.000 2.441 88 G HA2 0.205 4.166 3.960 0.001 0.000 0.243 88 G HA3 0.205 4.166 3.960 0.001 0.000 0.243 88 G C -0.225 174.665 174.900 -0.017 0.000 1.281 88 G CA -0.556 44.393 45.100 -0.252 0.000 0.854 88 G HN 0.393 nan 8.290 nan 0.000 0.560 89 L N 2.087 123.408 121.223 0.163 0.000 2.283 89 L HA 0.620 4.961 4.340 0.001 0.000 0.281 89 L C 0.440 177.310 176.870 -0.001 0.000 1.033 89 L CA -0.362 54.529 54.840 0.085 0.000 0.848 89 L CB 0.816 42.948 42.059 0.122 0.000 1.226 89 L HN 0.682 nan 8.230 nan 0.000 0.429 90 A N 2.581 125.307 122.820 -0.156 0.000 2.602 90 A HA 0.732 5.052 4.320 0.001 0.000 0.290 90 A C -1.784 175.562 177.584 -0.397 0.000 1.114 90 A CA -0.535 51.281 52.037 -0.368 0.000 0.683 90 A CB 1.063 19.746 19.000 -0.528 0.000 1.281 90 A HN 0.398 nan 8.150 nan 0.000 0.416 91 Y N 0.913 121.157 120.300 -0.093 0.000 2.336 91 Y HA 0.488 5.039 4.550 0.001 0.000 0.335 91 Y C 0.315 176.061 175.900 -0.257 0.000 1.046 91 Y CA -0.576 57.436 58.100 -0.147 0.000 1.198 91 Y CB 0.683 39.123 38.460 -0.034 0.000 1.182 91 Y HN 0.302 nan 8.280 nan 0.000 0.502 92 I N 4.549 124.992 120.570 -0.212 0.000 2.377 92 I HA 0.220 4.391 4.170 0.001 0.000 0.293 92 I C -0.780 175.134 176.117 -0.338 0.000 0.987 92 I CA -1.712 59.451 61.300 -0.228 0.000 1.185 92 I CB 0.573 38.450 38.000 -0.205 0.000 1.341 92 I HN 0.495 nan 8.210 nan 0.000 0.455 93 Y N 3.825 124.072 120.300 -0.089 0.000 2.335 93 Y HA 0.621 5.172 4.550 0.002 0.000 0.338 93 Y C 0.464 176.319 175.900 -0.075 0.000 0.977 93 Y CA -0.890 57.167 58.100 -0.071 0.000 1.114 93 Y CB 1.849 40.269 38.460 -0.067 0.000 1.182 93 Y HN 0.632 nan 8.280 nan 0.000 0.463 94 A N 2.893 125.742 122.820 0.048 0.000 2.322 94 A HA 0.485 4.806 4.320 0.001 0.000 0.327 94 A C -0.347 177.249 177.584 0.020 0.000 1.394 94 A CA -0.638 51.403 52.037 0.006 0.000 0.921 94 A CB -0.141 18.833 19.000 -0.044 0.000 1.153 94 A HN 0.897 nan 8.150 nan 0.000 0.523 95 D N 2.011 122.423 120.400 0.020 0.000 2.699 95 D HA -0.203 4.438 4.640 0.001 0.000 0.239 95 D C 1.193 177.511 176.300 0.030 0.000 1.136 95 D CA 2.428 56.435 54.000 0.013 0.000 0.668 95 D CB -1.248 39.550 40.800 -0.004 0.000 1.060 95 D HN 1.832 nan 8.370 nan 0.000 0.429 96 G N -0.427 108.410 108.800 0.062 0.000 2.184 96 G HA2 -0.384 3.576 3.960 0.001 0.000 0.264 96 G HA3 -0.384 3.576 3.960 0.001 0.000 0.264 96 G C 0.350 175.348 174.900 0.163 0.000 0.975 96 G CA 0.983 46.126 45.100 0.071 0.000 0.642 96 G HN 0.649 nan 8.290 nan 0.000 0.536 97 K N 0.443 120.924 120.400 0.135 0.000 2.206 97 K HA 0.694 5.015 4.320 0.001 0.000 0.264 97 K C 0.518 177.133 176.600 0.026 0.000 0.967 97 K CA -0.956 55.384 56.287 0.089 0.000 0.844 97 K CB 0.796 33.312 32.500 0.026 0.000 1.099 97 K HN 0.131 nan 8.250 nan 0.000 0.441 98 M N 6.495 126.039 119.600 -0.094 0.000 2.184 98 M HA 0.038 4.518 4.480 0.001 0.000 0.351 98 M C 0.137 176.302 176.300 -0.224 0.000 1.395 98 M CA -0.200 54.835 55.300 -0.443 0.000 1.117 98 M CB 0.915 33.163 32.600 -0.587 0.000 1.708 98 M HN 0.677 nan 8.290 nan 0.000 0.468 99 V N 4.898 124.684 119.914 -0.214 0.000 2.343 99 V HA -0.308 3.813 4.120 0.001 0.000 0.247 99 V C 1.638 177.719 176.094 -0.022 0.000 1.051 99 V CA 2.236 64.498 62.300 -0.064 0.000 1.036 99 V CB -1.127 30.659 31.823 -0.062 0.000 0.654 99 V HN 0.836 nan 8.190 nan 0.000 0.451 100 N N 0.370 119.025 118.700 -0.075 0.000 2.069 100 N HA -0.211 4.530 4.740 0.001 0.000 0.191 100 N C 1.876 177.375 175.510 -0.019 0.000 1.031 100 N CA 1.730 54.768 53.050 -0.019 0.000 0.852 100 N CB -0.383 38.132 38.487 0.046 0.000 1.018 100 N HN 0.598 nan 8.380 nan 0.000 0.423 101 E N 0.398 120.563 120.200 -0.059 0.000 2.051 101 E HA -0.147 4.204 4.350 0.001 0.000 0.192 101 E C 1.906 178.498 176.600 -0.012 0.000 0.991 101 E CA 1.042 57.414 56.400 -0.046 0.000 0.799 101 E CB -0.126 29.523 29.700 -0.085 0.000 0.748 101 E HN 0.359 nan 8.360 nan 0.000 0.449 102 A N 1.358 124.196 122.820 0.031 0.000 1.903 102 A HA -0.232 4.089 4.320 0.001 0.000 0.219 102 A C 2.255 179.846 177.584 0.012 0.000 1.191 102 A CA 1.579 53.690 52.037 0.124 0.000 0.638 102 A CB -0.913 18.264 19.000 0.295 0.000 0.823 102 A HN 0.318 nan 8.150 nan 0.000 0.451 103 L N -1.079 120.134 121.223 -0.016 0.000 2.046 103 L HA -0.162 4.178 4.340 0.001 0.000 0.208 103 L C 2.611 179.363 176.870 -0.198 0.000 1.077 103 L CA 1.494 56.193 54.840 -0.235 0.000 0.747 103 L CB -0.434 41.566 42.059 -0.099 0.000 0.896 103 L HN 0.379 nan 8.230 nan 0.000 0.432 104 V N -0.258 119.607 119.914 -0.083 0.000 2.379 104 V HA -0.243 3.878 4.120 0.001 0.000 0.245 104 V C 2.782 178.862 176.094 -0.022 0.000 1.044 104 V CA 1.610 63.892 62.300 -0.031 0.000 1.036 104 V CB -0.206 31.620 31.823 0.006 0.000 0.664 104 V HN 0.431 nan 8.190 nan 0.000 0.453 105 R N 0.573 121.050 120.500 -0.039 0.000 2.127 105 R HA -0.175 4.165 4.340 0.001 0.000 0.238 105 R C 2.116 178.389 176.300 -0.045 0.000 1.134 105 R CA 2.169 58.251 56.100 -0.030 0.000 0.975 105 R CB -0.874 29.416 30.300 -0.017 0.000 0.865 105 R HN 0.599 nan 8.270 nan 0.000 0.447 106 Q N -0.760 118.970 119.800 -0.118 0.000 2.444 106 Q HA 0.160 4.501 4.340 0.001 0.000 0.206 106 Q C 0.458 176.362 176.000 -0.161 0.000 0.948 106 Q CA 0.884 56.580 55.803 -0.178 0.000 0.946 106 Q CB 0.117 28.610 28.738 -0.407 0.000 1.027 106 Q HN 0.533 nan 8.270 nan 0.000 0.513 107 G N 0.144 108.898 108.800 -0.075 0.000 2.198 107 G HA2 -0.259 3.702 3.960 0.001 0.000 0.260 107 G HA3 -0.259 3.702 3.960 0.001 0.000 0.260 107 G C 0.267 175.003 174.900 -0.274 0.000 1.025 107 G CA 0.557 45.651 45.100 -0.010 0.000 0.769 107 G HN 0.418 nan 8.290 nan 0.000 0.507 108 L N -0.558 120.490 121.223 -0.292 0.000 2.700 108 L HA 0.647 4.987 4.340 0.001 0.000 0.234 108 L C 1.089 177.806 176.870 -0.255 0.000 1.156 108 L CA 0.614 55.252 54.840 -0.336 0.000 0.946 108 L CB 0.137 41.959 42.059 -0.395 0.000 1.216 108 L HN 0.670 nan 8.230 nan 0.000 0.493 109 A N -0.180 122.511 122.820 -0.216 0.000 2.597 109 A HA 0.622 4.943 4.320 0.001 0.000 0.292 109 A C -1.327 176.198 177.584 -0.099 0.000 1.057 109 A CA -0.801 51.142 52.037 -0.158 0.000 0.674 109 A CB 1.378 20.313 19.000 -0.109 0.000 1.278 109 A HN 0.016 nan 8.150 nan 0.000 0.416 110 K N 0.358 120.703 120.400 -0.092 0.000 2.185 110 K HA 0.674 4.995 4.320 0.001 0.000 0.240 110 K C -0.792 175.803 176.600 -0.008 0.000 0.983 110 K CA -0.895 55.397 56.287 0.007 0.000 0.873 110 K CB 1.950 34.432 32.500 -0.031 0.000 1.118 110 K HN 0.323 nan 8.250 nan 0.000 0.441 111 V N 2.147 122.075 119.914 0.025 0.000 2.439 111 V HA 0.125 4.246 4.120 0.001 0.000 0.271 111 V C 0.474 176.516 176.094 -0.087 0.000 1.040 111 V CA -0.294 62.004 62.300 -0.004 0.000 1.002 111 V CB 0.394 32.231 31.823 0.024 0.000 1.000 111 V HN 0.882 nan 8.190 nan 0.000 0.477 112 A N 5.347 128.104 122.820 -0.104 0.000 2.296 112 A HA 0.604 4.925 4.320 0.001 0.000 0.264 112 A C -0.354 177.129 177.584 -0.168 0.000 1.097 112 A CA -0.306 51.607 52.037 -0.207 0.000 0.811 112 A CB 0.121 19.059 19.000 -0.103 0.000 1.072 112 A HN 0.692 nan 8.150 nan 0.000 0.495 113 Y N -0.659 119.677 120.300 0.059 0.000 2.426 113 Y HA 0.297 4.848 4.550 0.001 0.000 0.344 113 Y C 0.797 176.758 175.900 0.102 0.000 1.256 113 Y CA -0.236 57.910 58.100 0.076 0.000 1.451 113 Y CB 0.178 38.684 38.460 0.076 0.000 1.342 113 Y HN 0.232 nan 8.280 nan 0.000 0.600 114 V N 3.436 123.507 119.914 0.262 0.000 2.415 114 V HA -0.083 4.038 4.120 0.001 0.000 0.267 114 V C -0.525 175.709 176.094 0.232 0.000 1.042 114 V CA -0.260 62.164 62.300 0.206 0.000 1.000 114 V CB -0.864 31.047 31.823 0.147 0.000 1.015 114 V HN 0.573 nan 8.190 nan 0.000 0.478 115 Y N 6.811 127.165 120.300 0.091 0.000 2.327 115 Y HA 0.301 4.851 4.550 0.001 0.000 0.336 115 Y C 1.065 176.996 175.900 0.051 0.000 1.035 115 Y CA -1.218 56.923 58.100 0.069 0.000 1.165 115 Y CB 0.583 39.081 38.460 0.063 0.000 1.181 115 Y HN 0.654 nan 8.280 nan 0.000 0.494 116 K N 4.452 124.623 120.400 -0.382 0.000 3.078 116 K HA -0.240 4.081 4.320 0.001 0.000 0.261 116 K C 0.846 177.364 176.600 -0.136 0.000 0.947 116 K CA 1.079 57.144 56.287 -0.371 0.000 0.702 116 K CB -2.044 30.076 32.500 -0.633 0.000 1.318 116 K HN 1.348 nan 8.250 nan 0.000 0.473 117 G N -0.117 108.654 108.800 -0.047 0.000 2.143 117 G HA2 -0.285 3.676 3.960 0.001 0.000 0.249 117 G HA3 -0.285 3.676 3.960 0.001 0.000 0.249 117 G C -0.172 174.755 174.900 0.045 0.000 0.981 117 G CA 0.116 45.217 45.100 0.002 0.000 0.665 117 G HN 0.368 nan 8.290 nan 0.000 0.528 118 N N 1.229 119.974 118.700 0.074 0.000 2.767 118 N HA 0.350 5.090 4.740 0.001 0.000 0.238 118 N C 0.633 176.231 175.510 0.147 0.000 1.083 118 N CA 0.309 53.427 53.050 0.114 0.000 0.964 118 N CB 0.731 39.291 38.487 0.123 0.000 1.252 118 N HN 0.687 nan 8.380 nan 0.000 0.512 119 N N -1.385 117.397 118.700 0.137 0.000 2.232 119 N HA 0.029 4.770 4.740 0.001 0.000 0.240 119 N C 0.657 176.224 175.510 0.096 0.000 1.307 119 N CA -0.304 52.827 53.050 0.135 0.000 0.859 119 N CB -0.074 38.469 38.487 0.095 0.000 1.260 119 N HN -0.088 nan 8.380 nan 0.000 0.501 120 T N -0.337 114.256 114.554 0.066 0.000 2.759 120 T HA -0.133 4.218 4.350 0.001 0.000 0.269 120 T C 0.441 174.983 174.700 -0.262 0.000 1.042 120 T CA 1.351 63.371 62.100 -0.134 0.000 1.140 120 T CB -0.295 68.407 68.868 -0.277 0.000 0.864 120 T HN 0.424 nan 8.240 nan 0.000 0.455 121 H N 0.329 119.401 119.070 0.003 0.000 2.487 121 H HA 0.314 4.871 4.556 0.001 0.000 0.290 121 H C 1.766 177.095 175.328 0.002 0.000 1.081 121 H CA -0.215 55.769 56.048 -0.106 0.000 1.116 121 H CB 0.067 29.576 29.762 -0.422 0.000 1.560 121 H HN 0.524 nan 8.280 nan 0.000 0.548 122 E N 0.738 121.016 120.200 0.130 0.000 2.077 122 E HA -0.157 4.194 4.350 0.001 0.000 0.193 122 E C 1.322 177.969 176.600 0.079 0.000 0.989 122 E CA 0.811 57.281 56.400 0.117 0.000 0.800 122 E CB 0.529 30.289 29.700 0.101 0.000 0.746 122 E HN 0.288 nan 8.360 nan 0.000 0.452 123 Q N 0.439 120.277 119.800 0.062 0.000 2.083 123 Q HA -0.132 4.209 4.340 0.001 0.000 0.198 123 Q C 2.421 178.441 176.000 0.033 0.000 0.969 123 Q CA 0.705 56.532 55.803 0.041 0.000 0.838 123 Q CB -0.496 28.262 28.738 0.032 0.000 0.900 123 Q HN 0.319 nan 8.270 nan 0.000 0.436 124 L N 0.512 121.763 121.223 0.046 0.000 2.043 124 L HA -0.201 4.140 4.340 0.001 0.000 0.212 124 L C 1.984 178.859 176.870 0.008 0.000 1.075 124 L CA 1.534 56.388 54.840 0.024 0.000 0.752 124 L CB -0.452 41.621 42.059 0.025 0.000 0.891 124 L HN 0.149 nan 8.230 nan 0.000 0.432 125 L N -0.881 120.358 121.223 0.028 0.000 2.156 125 L HA -0.069 4.272 4.340 0.001 0.000 0.208 125 L C 2.750 179.630 176.870 0.016 0.000 1.095 125 L CA 1.082 55.936 54.840 0.023 0.000 0.770 125 L CB -1.256 40.836 42.059 0.054 0.000 0.914 125 L HN 0.359 nan 8.230 nan 0.000 0.439 126 R N 0.559 121.070 120.500 0.018 0.000 2.115 126 R HA -0.107 4.234 4.340 0.001 0.000 0.230 126 R C 2.139 178.423 176.300 -0.026 0.000 1.111 126 R CA 0.750 56.850 56.100 0.001 0.000 0.976 126 R CB -0.178 30.126 30.300 0.006 0.000 0.870 126 R HN 0.399 nan 8.270 nan 0.000 0.445 127 K N 0.347 120.735 120.400 -0.020 0.000 2.026 127 K HA -0.061 4.259 4.320 0.001 0.000 0.208 127 K C 2.135 178.708 176.600 -0.046 0.000 1.048 127 K CA 1.466 57.733 56.287 -0.034 0.000 0.929 127 K CB -0.183 32.304 32.500 -0.021 0.000 0.713 127 K HN 0.095 nan 8.250 nan 0.000 0.439 128 A N 1.492 124.293 122.820 -0.033 0.000 1.908 128 A HA -0.260 4.061 4.320 0.001 0.000 0.218 128 A C 2.052 179.608 177.584 -0.047 0.000 1.181 128 A CA 1.838 53.855 52.037 -0.034 0.000 0.627 128 A CB -0.479 18.508 19.000 -0.021 0.000 0.818 128 A HN 0.429 nan 8.150 nan 0.000 0.445 129 E N -0.352 119.822 120.200 -0.043 0.000 2.152 129 E HA -0.056 4.295 4.350 0.001 0.000 0.192 129 E C 2.123 178.586 176.600 -0.227 0.000 0.983 129 E CA 0.803 57.166 56.400 -0.061 0.000 0.818 129 E CB -0.212 29.488 29.700 -0.000 0.000 0.758 129 E HN 0.553 nan 8.360 nan 0.000 0.467 130 A N 0.839 123.546 122.820 -0.188 0.000 1.877 130 A HA -0.236 4.085 4.320 0.001 0.000 0.216 130 A C 2.142 179.589 177.584 -0.228 0.000 1.186 130 A CA 1.616 53.512 52.037 -0.234 0.000 0.620 130 A CB -0.622 18.288 19.000 -0.149 0.000 0.822 130 A HN 0.229 nan 8.150 nan 0.000 0.443 131 Q N -0.081 119.630 119.800 -0.149 0.000 2.045 131 Q HA -0.139 4.202 4.340 0.001 0.000 0.206 131 Q C 2.145 178.064 176.000 -0.135 0.000 0.991 131 Q CA 2.446 58.178 55.803 -0.117 0.000 0.851 131 Q CB -0.765 27.929 28.738 -0.072 0.000 0.911 131 Q HN 0.586 nan 8.270 nan 0.000 0.418 132 A N 0.161 122.899 122.820 -0.137 0.000 1.972 132 A HA -0.193 4.128 4.320 0.001 0.000 0.219 132 A C 1.983 179.425 177.584 -0.237 0.000 1.169 132 A CA 1.567 53.548 52.037 -0.093 0.000 0.635 132 A CB -0.397 18.627 19.000 0.040 0.000 0.810 132 A HN 0.323 nan 8.150 nan 0.000 0.446 133 K N -0.130 119.916 120.400 -0.590 0.000 2.025 133 K HA -0.130 4.191 4.320 0.001 0.000 0.207 133 K C 1.988 178.390 176.600 -0.329 0.000 1.049 133 K CA 1.685 57.487 56.287 -0.807 0.000 0.933 133 K CB -0.200 31.682 32.500 -1.030 0.000 0.714 133 K HN 0.435 nan 8.250 nan 0.000 0.438 134 K N 1.002 121.255 120.400 -0.245 0.000 2.147 134 K HA -0.150 4.171 4.320 0.001 0.000 0.205 134 K C 1.444 177.993 176.600 -0.084 0.000 1.049 134 K CA 1.328 57.533 56.287 -0.137 0.000 0.936 134 K CB 0.034 32.468 32.500 -0.110 0.000 0.722 134 K HN 0.236 nan 8.250 nan 0.000 0.446 135 E N 0.712 120.868 120.200 -0.073 0.000 2.465 135 E HA 0.044 4.394 4.350 0.001 0.000 0.191 135 E C -0.642 175.960 176.600 0.002 0.000 1.053 135 E CA -0.100 56.283 56.400 -0.029 0.000 0.869 135 E CB 0.217 29.904 29.700 -0.023 0.000 0.977 135 E HN 0.113 nan 8.360 nan 0.000 0.483 136 K N 1.100 121.508 120.400 0.015 0.000 3.071 136 K HA -0.202 4.119 4.320 0.001 0.000 0.262 136 K C -0.389 176.270 176.600 0.098 0.000 0.977 136 K CA 0.298 56.634 56.287 0.081 0.000 0.721 136 K CB -1.540 30.994 32.500 0.057 0.000 1.293 136 K HN 0.306 nan 8.250 nan 0.000 0.475 137 L N 1.214 122.506 121.223 0.116 0.000 2.380 137 L HA 0.045 4.386 4.340 0.001 0.000 0.273 137 L C 1.661 178.512 176.870 -0.032 0.000 1.138 137 L CA 0.021 54.894 54.840 0.055 0.000 0.832 137 L CB 0.447 42.535 42.059 0.049 0.000 1.124 137 L HN 0.389 nan 8.230 nan 0.000 0.454 138 N N 2.374 120.985 118.700 -0.148 0.000 1.574 138 N HA -0.375 4.366 4.740 0.001 0.000 0.142 138 N C 1.249 176.251 175.510 -0.847 0.000 0.334 138 N CA 2.807 55.564 53.050 -0.488 0.000 1.233 138 N CB -0.767 37.383 38.487 -0.562 0.000 1.379 138 N HN 0.818 nan 8.380 nan 0.000 0.418 139 I N -2.644 117.277 120.570 -1.082 0.000 2.700 139 I HA -0.068 4.103 4.170 0.001 0.000 0.261 139 I C 1.487 177.242 176.117 -0.603 0.000 1.219 139 I CA 1.349 62.098 61.300 -0.918 0.000 1.463 139 I CB -0.546 36.878 38.000 -0.961 0.000 1.092 139 I HN 0.347 nan 8.210 nan 0.000 0.452 140 W N 1.297 122.483 121.300 -0.191 0.000 3.316 140 W HA 0.382 5.043 4.660 0.001 0.000 0.327 140 W C 1.604 178.086 176.519 -0.062 0.000 1.232 140 W CA -0.613 56.672 57.345 -0.099 0.000 1.805 140 W CB -0.286 29.116 29.460 -0.095 0.000 1.090 140 W HN -0.092 nan 8.180 nan 0.000 0.654 141 S N 0.000 115.749 115.700 0.081 0.000 2.498 141 S HA 0.000 4.471 4.470 0.001 0.000 0.327 141 S CA 0.000 58.252 58.200 0.087 0.000 1.107 141 S CB 0.000 63.262 63.200 0.104 0.000 0.593 141 S HN 0.000 nan 8.310 nan 0.000 0.517