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 3e5s_1_B DATA FIRST_RESID 7 DATA SEQUENCE LHKEPATLIK AIDGDTVKLM YKGQPMTFRL LLVDTPEXXX XXXFNEKYGP DATA SEQUENCE EASAFTKKMV ENAKKIEVEF DKGQRTDKYG RGLAYIYADG KMVNEAKVRQ 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 0.000 177.010 176.870 0.233 0.000 1.165 7 L CA 0.000 54.952 54.840 0.187 0.000 0.813 7 L CB 0.000 42.139 42.059 0.134 0.000 0.961 8 H N 0.124 119.250 119.070 0.094 0.000 2.806 8 H HA 0.607 5.161 4.556 -0.004 0.000 0.367 8 H C -1.374 173.983 175.328 0.048 0.000 1.136 8 H CA -0.954 55.129 56.048 0.058 0.000 1.178 8 H CB 1.788 31.588 29.762 0.064 0.000 1.718 8 H HN 0.481 nan 8.280 nan 0.000 0.540 9 K N 2.272 122.651 120.400 -0.034 0.000 2.205 9 K HA 0.289 4.607 4.320 -0.004 0.000 0.279 9 K C -0.234 176.347 176.600 -0.031 0.000 1.027 9 K CA -0.379 55.833 56.287 -0.126 0.000 0.932 9 K CB 1.421 33.780 32.500 -0.234 0.000 1.032 9 K HN 0.606 nan 8.250 nan 0.000 0.466 10 E N 2.787 122.965 120.200 -0.036 0.000 2.299 10 E HA 0.338 4.686 4.350 -0.004 0.000 0.265 10 E C -2.499 174.151 176.600 0.083 0.000 0.911 10 E CA -2.309 54.148 56.400 0.095 0.000 0.789 10 E CB 1.875 31.716 29.700 0.235 0.000 1.246 10 E HN 0.338 nan 8.360 nan 0.000 0.427 11 P HA 0.323 nan 4.420 nan 0.000 0.276 11 P C -1.292 176.085 177.300 0.128 0.000 1.244 11 P CA -0.198 62.951 63.100 0.081 0.000 0.801 11 P CB 1.105 32.843 31.700 0.063 0.000 1.006 12 A N 0.796 123.658 122.820 0.070 0.000 2.586 12 A HA 0.724 5.042 4.320 -0.004 0.000 0.290 12 A C -0.943 176.663 177.584 0.036 0.000 1.086 12 A CA -0.475 51.613 52.037 0.085 0.000 0.665 12 A CB 0.945 19.969 19.000 0.040 0.000 1.279 12 A HN 0.584 nan 8.150 nan 0.000 0.423 13 T N -0.846 113.736 114.554 0.047 0.000 2.863 13 T HA 0.592 4.940 4.350 -0.004 0.000 0.285 13 T C -0.418 174.299 174.700 0.029 0.000 1.009 13 T CA -0.592 61.525 62.100 0.029 0.000 0.989 13 T CB 1.226 70.114 68.868 0.033 0.000 1.004 13 T HN 1.577 nan 8.240 nan 0.000 0.455 14 L N 3.124 124.354 121.223 0.012 0.000 2.455 14 L HA 0.376 4.714 4.340 -0.004 0.000 0.272 14 L C 0.465 177.351 176.870 0.027 0.000 1.174 14 L CA 0.116 54.964 54.840 0.013 0.000 0.869 14 L CB -0.313 41.745 42.059 -0.002 0.000 1.130 14 L HN 0.859 nan 8.230 nan 0.000 0.474 15 I N 2.726 123.320 120.570 0.041 0.000 2.899 15 I HA 0.160 4.328 4.170 -0.004 0.000 0.257 15 I C 0.488 176.621 176.117 0.027 0.000 1.115 15 I CA 0.108 61.431 61.300 0.039 0.000 1.451 15 I CB 0.100 38.133 38.000 0.055 0.000 1.251 15 I HN 0.596 nan 8.210 nan 0.000 0.456 16 K N 1.211 121.629 120.400 0.030 0.000 2.561 16 K HA 0.513 4.831 4.320 -0.004 0.000 0.254 16 K C -1.381 175.231 176.600 0.019 0.000 0.942 16 K CA -0.562 55.736 56.287 0.019 0.000 0.818 16 K CB 2.109 34.619 32.500 0.018 0.000 1.306 16 K HN 0.038 nan 8.250 nan 0.000 0.435 17 A N 4.372 127.197 122.820 0.009 0.000 2.462 17 A HA 0.327 4.644 4.320 -0.004 0.000 0.243 17 A C 0.601 178.192 177.584 0.013 0.000 1.076 17 A CA -0.055 51.988 52.037 0.009 0.000 0.773 17 A CB 0.039 19.040 19.000 0.001 0.000 1.010 17 A HN 0.770 nan 8.150 nan 0.000 0.493 18 I N -0.100 120.481 120.570 0.019 0.000 3.523 18 I HA 0.207 4.375 4.170 -0.004 0.000 0.244 18 I C 0.438 176.565 176.117 0.016 0.000 1.110 18 I CA 0.580 61.888 61.300 0.014 0.000 1.517 18 I CB 0.103 38.113 38.000 0.016 0.000 1.505 18 I HN 0.872 nan 8.210 nan 0.000 0.460 19 D N -0.984 119.434 120.400 0.030 0.000 3.009 19 D HA 0.213 4.851 4.640 -0.004 0.000 0.318 19 D C 0.932 177.270 176.300 0.063 0.000 1.273 19 D CA 0.018 54.047 54.000 0.048 0.000 1.001 19 D CB 0.064 40.891 40.800 0.044 0.000 1.411 19 D HN 0.014 nan 8.370 nan 0.000 0.577 20 G N -1.147 107.701 108.800 0.080 0.000 2.422 20 G HA2 -0.129 3.829 3.960 -0.004 0.000 0.218 20 G HA3 -0.129 3.829 3.960 -0.004 0.000 0.218 20 G C 0.580 175.527 174.900 0.077 0.000 1.146 20 G CA 0.896 46.050 45.100 0.090 0.000 0.769 20 G HN 0.487 nan 8.290 nan 0.000 0.547 21 D N -0.526 119.910 120.400 0.061 0.000 2.433 21 D HA 0.130 4.768 4.640 -0.004 0.000 0.211 21 D C 0.841 177.166 176.300 0.042 0.000 1.114 21 D CA 0.569 54.600 54.000 0.052 0.000 0.837 21 D CB 0.889 41.717 40.800 0.046 0.000 0.984 21 D HN 0.425 nan 8.370 nan 0.000 0.505 22 T N -1.930 112.649 114.554 0.042 0.000 2.909 22 T HA 0.685 5.033 4.350 -0.004 0.000 0.299 22 T C -0.610 174.122 174.700 0.054 0.000 1.073 22 T CA -0.713 61.415 62.100 0.048 0.000 0.999 22 T CB 2.546 71.431 68.868 0.028 0.000 1.098 22 T HN -0.238 nan 8.240 nan 0.000 0.477 23 V N 1.371 121.336 119.914 0.084 0.000 2.932 23 V HA 0.594 4.712 4.120 -0.004 0.000 0.307 23 V C -0.632 175.541 176.094 0.131 0.000 1.147 23 V CA -1.138 61.209 62.300 0.078 0.000 0.951 23 V CB 2.365 34.215 31.823 0.045 0.000 1.031 23 V HN 1.082 nan 8.190 nan 0.000 0.426 24 K N 3.456 123.915 120.400 0.099 0.000 2.253 24 K HA 0.775 5.093 4.320 -0.004 0.000 0.277 24 K C -1.379 175.305 176.600 0.139 0.000 1.053 24 K CA -0.291 56.069 56.287 0.122 0.000 0.892 24 K CB 0.681 33.223 32.500 0.071 0.000 1.102 24 K HN 0.600 nan 8.250 nan 0.000 0.469 25 L N 3.738 125.101 121.223 0.234 0.000 2.333 25 L HA 0.529 4.867 4.340 -0.004 0.000 0.263 25 L C -0.435 176.580 176.870 0.242 0.000 1.014 25 L CA -1.181 53.779 54.840 0.199 0.000 0.820 25 L CB 2.060 44.202 42.059 0.139 0.000 1.352 25 L HN 0.607 nan 8.230 nan 0.000 0.421 26 M N 2.338 122.043 119.600 0.176 0.000 2.080 26 M HA 0.331 4.809 4.480 -0.004 0.000 0.350 26 M C -1.818 174.634 176.300 0.254 0.000 1.173 26 M CA -0.378 55.032 55.300 0.182 0.000 1.052 26 M CB 0.630 33.293 32.600 0.104 0.000 1.577 26 M HN 0.504 nan 8.290 nan 0.000 0.455 27 Y N 5.121 125.529 120.300 0.181 0.000 2.350 27 Y HA 0.337 4.885 4.550 -0.004 0.000 0.338 27 Y C -0.088 175.906 175.900 0.157 0.000 0.961 27 Y CA -0.811 57.408 58.100 0.198 0.000 1.100 27 Y CB 1.060 39.755 38.460 0.391 0.000 1.179 27 Y HN 0.846 nan 8.280 nan 0.000 0.454 28 K N 4.596 124.732 120.400 -0.441 0.000 3.016 28 K HA -0.231 4.087 4.320 -0.004 0.000 0.262 28 K C 0.814 177.335 176.600 -0.131 0.000 1.043 28 K CA 1.084 57.151 56.287 -0.366 0.000 0.761 28 K CB -1.567 30.601 32.500 -0.554 0.000 1.230 28 K HN 1.405 nan 8.250 nan 0.000 0.485 29 G N -0.338 108.436 108.800 -0.044 0.000 2.153 29 G HA2 -0.300 3.658 3.960 -0.004 0.000 0.252 29 G HA3 -0.300 3.658 3.960 -0.004 0.000 0.252 29 G C -0.346 174.567 174.900 0.021 0.000 0.994 29 G CA 0.521 45.620 45.100 -0.002 0.000 0.698 29 G HN 0.275 nan 8.290 nan 0.000 0.521 30 Q N 0.021 119.850 119.800 0.050 0.000 2.337 30 Q HA 0.438 4.776 4.340 -0.004 0.000 0.270 30 Q C -2.593 173.476 176.000 0.115 0.000 1.043 30 Q CA -2.052 53.792 55.803 0.068 0.000 0.794 30 Q CB 2.789 31.565 28.738 0.063 0.000 1.281 30 Q HN 0.278 nan 8.270 nan 0.000 0.446 31 P HA 0.171 nan 4.420 nan 0.000 0.268 31 P C -0.633 176.725 177.300 0.096 0.000 1.204 31 P CA 0.041 63.200 63.100 0.097 0.000 0.768 31 P CB 0.790 32.526 31.700 0.060 0.000 0.842 32 M N 1.664 121.338 119.600 0.124 0.000 2.365 32 M HA 0.226 4.703 4.480 -0.004 0.000 0.288 32 M C -1.264 175.039 176.300 0.005 0.000 1.152 32 M CA -0.317 54.996 55.300 0.023 0.000 0.948 32 M CB 2.348 34.932 32.600 -0.026 0.000 1.729 32 M HN 0.074 nan 8.290 nan 0.000 0.487 33 T N 4.116 118.612 114.554 -0.096 0.000 2.780 33 T HA 0.517 4.865 4.350 -0.004 0.000 0.294 33 T C -1.125 173.463 174.700 -0.187 0.000 0.949 33 T CA 0.212 62.287 62.100 -0.042 0.000 1.074 33 T CB -0.010 68.838 68.868 -0.034 0.000 0.910 33 T HN 0.333 nan 8.240 nan 0.000 0.501 34 F N 2.587 122.534 119.950 -0.005 0.000 2.436 34 F HA 0.566 5.091 4.527 -0.004 0.000 0.340 34 F C 0.524 176.305 175.800 -0.032 0.000 1.113 34 F CA -1.165 56.818 58.000 -0.029 0.000 1.022 34 F CB 1.349 40.307 39.000 -0.070 0.000 1.128 34 F HN 0.248 nan 8.300 nan 0.000 0.466 35 R N 3.982 124.546 120.500 0.106 0.000 2.255 35 R HA 0.464 4.802 4.340 -0.004 0.000 0.326 35 R C -1.262 175.068 176.300 0.050 0.000 0.986 35 R CA -0.428 55.704 56.100 0.053 0.000 0.847 35 R CB 0.254 30.559 30.300 0.008 0.000 1.111 35 R HN 0.727 nan 8.270 nan 0.000 0.452 36 L N 5.700 126.945 121.223 0.037 0.000 2.513 36 L HA 0.081 4.418 4.340 -0.004 0.000 0.272 36 L C 0.406 177.272 176.870 -0.006 0.000 1.187 36 L CA 0.102 54.949 54.840 0.010 0.000 0.895 36 L CB 0.153 42.229 42.059 0.029 0.000 1.147 36 L HN 0.508 nan 8.230 nan 0.000 0.483 37 L N 4.933 126.102 121.223 -0.090 0.000 2.452 37 L HA 0.086 4.424 4.340 -0.004 0.000 0.267 37 L C 1.088 177.989 176.870 0.053 0.000 1.188 37 L CA -0.246 54.533 54.840 -0.102 0.000 0.821 37 L CB 0.493 42.279 42.059 -0.455 0.000 1.102 37 L HN 0.643 nan 8.230 nan 0.000 0.470 38 L N 0.750 122.047 121.223 0.124 0.000 4.625 38 L HA -0.212 4.126 4.340 -0.004 0.000 0.428 38 L C -0.243 176.730 176.870 0.173 0.000 1.129 38 L CA 0.278 55.224 54.840 0.178 0.000 0.978 38 L CB -2.051 40.149 42.059 0.235 0.000 2.043 38 L HN 0.543 nan 8.230 nan 0.000 0.847 39 V N -4.473 115.547 119.914 0.176 0.000 3.102 39 V HA 0.951 5.068 4.120 -0.004 0.000 0.312 39 V C -0.813 175.409 176.094 0.212 0.000 1.135 39 V CA -0.590 61.809 62.300 0.165 0.000 1.022 39 V CB 2.787 34.685 31.823 0.125 0.000 1.056 39 V HN 0.131 nan 8.190 nan 0.000 0.436 40 D N 0.394 120.899 120.400 0.175 0.000 2.936 40 D HA 0.657 5.295 4.640 -0.004 0.000 0.238 40 D C -0.909 175.452 176.300 0.101 0.000 1.248 40 D CA 0.071 54.183 54.000 0.187 0.000 0.903 40 D CB 2.462 43.403 40.800 0.235 0.000 1.544 40 D HN 0.876 nan 8.370 nan 0.000 0.543 41 T N 3.887 118.494 114.554 0.088 0.000 2.856 41 T HA 0.600 4.947 4.350 -0.004 0.000 0.283 41 T C -2.448 172.279 174.700 0.046 0.000 1.008 41 T CA -1.354 60.779 62.100 0.056 0.000 0.997 41 T CB 1.692 70.602 68.868 0.069 0.000 0.992 41 T HN 0.235 nan 8.240 nan 0.000 0.454 42 P HA 0.116 nan 4.420 nan 0.000 0.266 42 P C 0.318 177.643 177.300 0.041 0.000 1.195 42 P CA -0.193 62.918 63.100 0.019 0.000 0.768 42 P CB 0.521 32.226 31.700 0.009 0.000 0.838 51 N N 1.731 120.476 118.700 0.075 0.000 2.370 51 N HA 0.062 4.800 4.740 -0.004 0.000 0.198 51 N C -0.247 175.208 175.510 -0.091 0.000 1.156 51 N CA 0.249 53.277 53.050 -0.036 0.000 0.839 51 N CB -0.250 38.290 38.487 0.088 0.000 0.989 51 N HN 0.524 nan 8.380 nan 0.000 0.468 52 E N 0.544 120.687 120.200 -0.094 0.000 2.250 52 E HA 0.157 4.505 4.350 -0.004 0.000 0.265 52 E C -0.434 176.077 176.600 -0.149 0.000 1.033 52 E CA -0.848 55.499 56.400 -0.087 0.000 0.888 52 E CB 1.610 31.287 29.700 -0.038 0.000 1.151 52 E HN 0.099 nan 8.360 nan 0.000 0.412 53 K N 1.233 121.545 120.400 -0.147 0.000 2.401 53 K HA -0.070 4.248 4.320 -0.004 0.000 0.278 53 K C -0.769 175.717 176.600 -0.188 0.000 1.018 53 K CA 0.219 56.342 56.287 -0.273 0.000 0.981 53 K CB 0.146 32.475 32.500 -0.284 0.000 0.933 53 K HN 0.574 nan 8.250 nan 0.000 0.477 54 Y N 0.173 120.385 120.300 -0.147 0.000 4.907 54 Y HA -0.276 4.273 4.550 -0.002 0.000 0.246 54 Y C 1.314 177.134 175.900 -0.133 0.000 0.968 54 Y CA 0.936 58.954 58.100 -0.138 0.000 1.961 54 Y CB -2.096 36.278 38.460 -0.143 0.000 1.487 54 Y HN 0.926 nan 8.280 nan 0.000 0.575 55 G N -0.151 108.591 108.800 -0.096 0.000 2.433 55 G HA2 -0.160 3.798 3.960 -0.004 0.000 0.216 55 G HA3 -0.160 3.798 3.960 -0.004 0.000 0.216 55 G C -0.500 174.332 174.900 -0.113 0.000 1.186 55 G CA 1.539 46.578 45.100 -0.103 0.000 0.779 55 G HN 0.389 nan 8.290 nan 0.000 0.543 56 P HA -0.045 nan 4.420 nan 0.000 0.215 56 P C 1.606 178.925 177.300 0.031 0.000 1.157 56 P CA 1.459 64.453 63.100 -0.177 0.000 0.868 56 P CB 0.032 31.542 31.700 -0.317 0.000 0.788 57 E N -0.389 119.822 120.200 0.018 0.000 2.072 57 E HA -0.161 4.187 4.350 -0.004 0.000 0.191 57 E C 1.957 178.630 176.600 0.121 0.000 0.985 57 E CA 1.088 57.538 56.400 0.083 0.000 0.801 57 E CB -0.517 29.238 29.700 0.091 0.000 0.750 57 E HN 0.022 nan 8.360 nan 0.000 0.452 58 A N 0.441 123.320 122.820 0.098 0.000 1.940 58 A HA -0.194 4.123 4.320 -0.004 0.000 0.219 58 A C 2.298 179.980 177.584 0.164 0.000 1.176 58 A CA 1.929 54.032 52.037 0.109 0.000 0.631 58 A CB -0.739 18.301 19.000 0.066 0.000 0.814 58 A HN 0.334 nan 8.150 nan 0.000 0.446 59 S N -0.581 115.211 115.700 0.152 0.000 2.357 59 S HA 0.060 4.527 4.470 -0.004 0.000 0.221 59 S C 2.197 176.885 174.600 0.147 0.000 1.031 59 S CA 1.324 59.617 58.200 0.155 0.000 0.982 59 S CB -0.488 62.825 63.200 0.188 0.000 0.853 59 S HN 0.829 nan 8.310 nan 0.000 0.458 60 A N 0.421 123.335 122.820 0.156 0.000 2.024 60 A HA -0.028 4.290 4.320 -0.004 0.000 0.220 60 A C 1.929 179.591 177.584 0.130 0.000 1.164 60 A CA 1.565 53.679 52.037 0.128 0.000 0.643 60 A CB -0.964 18.112 19.000 0.126 0.000 0.806 60 A HN 0.688 nan 8.150 nan 0.000 0.451 61 F N 1.112 121.083 119.950 0.036 0.000 2.113 61 F HA -0.113 4.412 4.527 -0.004 0.000 0.297 61 F C 2.513 178.323 175.800 0.017 0.000 1.103 61 F CA 2.244 60.258 58.000 0.023 0.000 1.248 61 F CB -0.655 38.356 39.000 0.019 0.000 0.999 61 F HN 0.201 nan 8.300 nan 0.000 0.475 62 T N 0.802 115.401 114.554 0.076 0.000 2.652 62 T HA -0.272 4.076 4.350 -0.004 0.000 0.267 62 T C 1.981 176.625 174.700 -0.094 0.000 1.039 62 T CA 1.856 63.935 62.100 -0.034 0.000 1.153 62 T CB -0.435 68.467 68.868 0.057 0.000 0.863 62 T HN 0.247 nan 8.240 nan 0.000 0.428 63 K N 1.625 122.007 120.400 -0.030 0.000 2.034 63 K HA -0.294 4.024 4.320 -0.004 0.000 0.214 63 K C 2.307 178.861 176.600 -0.076 0.000 1.051 63 K CA 2.146 58.413 56.287 -0.033 0.000 0.931 63 K CB -0.188 32.315 32.500 0.006 0.000 0.715 63 K HN 0.484 nan 8.250 nan 0.000 0.446 64 K N 0.200 120.536 120.400 -0.106 0.000 2.026 64 K HA -0.155 4.163 4.320 -0.004 0.000 0.208 64 K C 2.190 178.684 176.600 -0.178 0.000 1.048 64 K CA 1.995 58.207 56.287 -0.125 0.000 0.929 64 K CB -0.343 32.082 32.500 -0.124 0.000 0.713 64 K HN 0.144 nan 8.250 nan 0.000 0.439 65 M N 1.501 120.917 119.600 -0.307 0.000 2.108 65 M HA -0.164 4.313 4.480 -0.004 0.000 0.261 65 M C 2.406 178.609 176.300 -0.163 0.000 1.066 65 M CA 2.168 57.292 55.300 -0.293 0.000 1.107 65 M CB -0.418 31.924 32.600 -0.431 0.000 1.356 65 M HN 0.332 nan 8.290 nan 0.000 0.406 66 V N -2.674 117.161 119.914 -0.132 0.000 2.407 66 V HA -0.118 4.000 4.120 -0.004 0.000 0.245 66 V C 1.646 177.705 176.094 -0.059 0.000 1.041 66 V CA 1.468 63.719 62.300 -0.082 0.000 1.040 66 V CB -0.957 30.827 31.823 -0.065 0.000 0.671 66 V HN 0.413 nan 8.190 nan 0.000 0.455 67 E N 1.149 121.315 120.200 -0.057 0.000 2.110 67 E HA -0.165 4.183 4.350 -0.004 0.000 0.193 67 E C 1.923 178.500 176.600 -0.037 0.000 0.988 67 E CA 1.518 57.895 56.400 -0.038 0.000 0.804 67 E CB -0.215 29.466 29.700 -0.032 0.000 0.745 67 E HN 0.606 nan 8.360 nan 0.000 0.458 68 N N 0.446 119.116 118.700 -0.051 0.000 2.457 68 N HA 0.009 4.747 4.740 -0.004 0.000 0.180 68 N C -0.020 175.468 175.510 -0.037 0.000 1.050 68 N CA 0.370 53.394 53.050 -0.043 0.000 0.906 68 N CB 0.024 38.478 38.487 -0.055 0.000 0.968 68 N HN 0.038 nan 8.380 nan 0.000 0.445 69 A N 0.837 123.632 122.820 -0.042 0.000 2.462 69 A HA 0.135 4.453 4.320 -0.004 0.000 0.243 69 A C 1.246 178.818 177.584 -0.019 0.000 1.076 69 A CA -0.086 51.933 52.037 -0.031 0.000 0.773 69 A CB 0.615 19.595 19.000 -0.034 0.000 1.010 69 A HN -0.067 nan 8.150 nan 0.000 0.493 70 K N 0.527 120.920 120.400 -0.013 0.000 2.186 70 K HA 0.043 4.361 4.320 -0.004 0.000 0.202 70 K C 0.493 177.090 176.600 -0.005 0.000 1.052 70 K CA 1.184 57.467 56.287 -0.007 0.000 0.965 70 K CB 0.033 32.530 32.500 -0.005 0.000 0.746 70 K HN 0.719 nan 8.250 nan 0.000 0.457 71 K N 0.974 121.372 120.400 -0.005 0.000 2.541 71 K HA 0.257 4.574 4.320 -0.004 0.000 0.250 71 K C -1.170 175.429 176.600 -0.002 0.000 0.950 71 K CA -0.393 55.893 56.287 -0.002 0.000 0.805 71 K CB 1.149 33.648 32.500 -0.001 0.000 1.166 71 K HN -0.231 nan 8.250 nan 0.000 0.430 72 I N 3.276 123.842 120.570 -0.007 0.000 2.392 72 I HA 0.359 4.527 4.170 -0.004 0.000 0.295 72 I C -0.158 175.949 176.117 -0.018 0.000 0.985 72 I CA -0.436 60.854 61.300 -0.016 0.000 1.221 72 I CB 1.676 39.653 38.000 -0.039 0.000 1.366 72 I HN 0.787 nan 8.210 nan 0.000 0.467 73 E N 3.797 123.994 120.200 -0.005 0.000 2.343 73 E HA 0.609 4.957 4.350 -0.004 0.000 0.270 73 E C -1.240 175.319 176.600 -0.067 0.000 0.895 73 E CA -0.776 55.608 56.400 -0.027 0.000 0.767 73 E CB 3.260 32.936 29.700 -0.040 0.000 1.248 73 E HN 0.412 nan 8.360 nan 0.000 0.440 74 V N -0.866 118.943 119.914 -0.175 0.000 2.604 74 V HA 0.604 4.721 4.120 -0.004 0.000 0.305 74 V C -0.594 175.305 176.094 -0.324 0.000 1.043 74 V CA -0.672 61.401 62.300 -0.378 0.000 0.888 74 V CB 1.689 33.027 31.823 -0.808 0.000 0.995 74 V HN 0.757 nan 8.190 nan 0.000 0.429 75 E N 3.612 123.670 120.200 -0.237 0.000 2.235 75 E HA 0.501 4.849 4.350 -0.004 0.000 0.252 75 E C -1.517 175.008 176.600 -0.124 0.000 0.886 75 E CA -0.656 55.689 56.400 -0.091 0.000 0.767 75 E CB 1.186 31.045 29.700 0.265 0.000 1.205 75 E HN 0.686 nan 8.360 nan 0.000 0.421 76 F N 2.107 122.052 119.950 -0.008 0.000 2.410 76 F HA 0.161 4.686 4.527 -0.003 0.000 0.334 76 F C 1.326 177.174 175.800 0.080 0.000 1.134 76 F CA -0.045 57.960 58.000 0.008 0.000 1.227 76 F CB 0.526 39.517 39.000 -0.016 0.000 1.194 76 F HN 0.452 nan 8.300 nan 0.000 0.571 77 D N 0.758 121.312 120.400 0.257 0.000 2.469 77 D HA 0.147 4.785 4.640 -0.004 0.000 0.278 77 D C 0.954 177.354 176.300 0.167 0.000 1.231 77 D CA -0.182 53.945 54.000 0.212 0.000 1.075 77 D CB 0.878 41.775 40.800 0.162 0.000 1.121 77 D HN 0.324 nan 8.370 nan 0.000 0.571 78 K N -0.391 120.081 120.400 0.120 0.000 2.365 78 K HA 0.117 4.434 4.320 -0.004 0.000 0.197 78 K C 1.120 177.758 176.600 0.063 0.000 1.042 78 K CA 0.051 56.391 56.287 0.089 0.000 0.987 78 K CB 0.099 32.642 32.500 0.071 0.000 0.779 78 K HN 0.342 nan 8.250 nan 0.000 0.484 79 G N 0.830 109.666 108.800 0.061 0.000 2.882 79 G HA2 0.072 4.030 3.960 -0.004 0.000 0.164 79 G HA3 0.072 4.030 3.960 -0.004 0.000 0.164 79 G C -0.584 174.321 174.900 0.008 0.000 1.429 79 G CA -0.338 44.781 45.100 0.032 0.000 1.059 79 G HN 0.061 nan 8.290 nan 0.000 0.581 80 Q N -0.436 119.357 119.800 -0.013 0.000 2.315 80 Q HA 0.214 4.552 4.340 -0.004 0.000 0.289 80 Q C 1.387 177.374 176.000 -0.020 0.000 1.044 80 Q CA 0.527 56.304 55.803 -0.042 0.000 0.920 80 Q CB 0.705 29.400 28.738 -0.073 0.000 1.214 80 Q HN 0.447 nan 8.270 nan 0.000 0.392 81 R N 0.810 121.270 120.500 -0.067 0.000 2.312 81 R HA 0.120 4.458 4.340 -0.004 0.000 0.205 81 R C -0.060 176.237 176.300 -0.004 0.000 0.904 81 R CA 0.744 56.807 56.100 -0.061 0.000 1.052 81 R CB 0.547 30.570 30.300 -0.463 0.000 1.014 81 R HN 0.712 nan 8.270 nan 0.000 0.503 82 T N -1.013 113.507 114.554 -0.056 0.000 2.909 82 T HA 0.288 4.636 4.350 -0.004 0.000 0.299 82 T C -0.802 173.849 174.700 -0.082 0.000 1.073 82 T CA -1.212 60.848 62.100 -0.067 0.000 0.999 82 T CB 2.422 71.238 68.868 -0.086 0.000 1.098 82 T HN -0.010 nan 8.240 nan 0.000 0.477 83 D N 0.707 121.057 120.400 -0.083 0.000 2.506 83 D HA 0.238 4.876 4.640 -0.004 0.000 0.272 83 D C 1.304 177.504 176.300 -0.166 0.000 1.214 83 D CA -1.054 52.872 54.000 -0.123 0.000 1.067 83 D CB 0.797 41.545 40.800 -0.087 0.000 1.117 83 D HN 0.750 nan 8.370 nan 0.000 0.578 84 K N -1.029 119.194 120.400 -0.295 0.000 2.442 84 K HA -0.157 4.161 4.320 -0.004 0.000 0.198 84 K C 0.483 176.845 176.600 -0.398 0.000 1.044 84 K CA 1.003 57.059 56.287 -0.386 0.000 0.948 84 K CB -0.459 31.726 32.500 -0.525 0.000 0.762 84 K HN 0.368 nan 8.250 nan 0.000 0.472 85 Y N 0.409 120.670 120.300 -0.065 0.000 2.485 85 Y HA 0.285 4.833 4.550 -0.003 0.000 0.260 85 Y C 1.466 177.329 175.900 -0.063 0.000 1.173 85 Y CA -0.135 57.930 58.100 -0.057 0.000 1.252 85 Y CB 0.743 39.170 38.460 -0.055 0.000 1.123 85 Y HN 0.343 nan 8.280 nan 0.000 0.524 86 G N 0.718 109.534 108.800 0.026 0.000 2.159 86 G HA2 -0.298 3.660 3.960 -0.004 0.000 0.256 86 G HA3 -0.298 3.660 3.960 -0.004 0.000 0.256 86 G C 0.355 175.225 174.900 -0.050 0.000 0.977 86 G CA -0.288 44.801 45.100 -0.017 0.000 0.652 86 G HN 0.334 nan 8.290 nan 0.000 0.531 87 R N 0.479 120.960 120.500 -0.032 0.000 2.441 87 R HA 0.499 4.837 4.340 -0.004 0.000 0.284 87 R C 1.064 177.268 176.300 -0.161 0.000 1.070 87 R CA 0.053 56.095 56.100 -0.097 0.000 1.047 87 R CB 0.780 31.061 30.300 -0.030 0.000 1.016 87 R HN 0.278 nan 8.270 nan 0.000 0.477 88 G N 2.453 111.028 108.800 -0.375 0.000 2.442 88 G HA2 0.271 4.229 3.960 -0.004 0.000 0.249 88 G HA3 0.271 4.229 3.960 -0.004 0.000 0.249 88 G C -0.345 174.553 174.900 -0.003 0.000 1.263 88 G CA -0.571 44.310 45.100 -0.365 0.000 0.846 88 G HN 0.359 nan 8.290 nan 0.000 0.555 89 L N 2.003 123.326 121.223 0.167 0.000 2.295 89 L HA 0.666 5.004 4.340 -0.004 0.000 0.281 89 L C 0.346 177.270 176.870 0.091 0.000 1.018 89 L CA -0.365 54.541 54.840 0.110 0.000 0.841 89 L CB 1.178 43.269 42.059 0.053 0.000 1.218 89 L HN 0.729 nan 8.230 nan 0.000 0.424 90 A N 2.569 125.351 122.820 -0.064 0.000 2.599 90 A HA 0.707 5.025 4.320 -0.004 0.000 0.290 90 A C -1.943 175.438 177.584 -0.337 0.000 1.101 90 A CA -0.542 51.317 52.037 -0.296 0.000 0.674 90 A CB 0.985 19.663 19.000 -0.537 0.000 1.277 90 A HN 0.392 nan 8.150 nan 0.000 0.419 91 Y N 0.719 120.978 120.300 -0.069 0.000 2.316 91 Y HA 0.537 5.084 4.550 -0.004 0.000 0.331 91 Y C 0.371 176.170 175.900 -0.168 0.000 1.083 91 Y CA -0.505 57.547 58.100 -0.081 0.000 1.206 91 Y CB 0.844 39.346 38.460 0.070 0.000 1.195 91 Y HN 0.330 nan 8.280 nan 0.000 0.497 92 I N 4.323 124.816 120.570 -0.129 0.000 2.404 92 I HA 0.264 4.432 4.170 -0.004 0.000 0.293 92 I C -0.833 175.140 176.117 -0.241 0.000 0.992 92 I CA -1.607 59.602 61.300 -0.153 0.000 1.149 92 I CB 0.913 38.809 38.000 -0.174 0.000 1.315 92 I HN 0.506 nan 8.210 nan 0.000 0.446 93 Y N 3.370 123.617 120.300 -0.090 0.000 2.429 93 Y HA 0.682 5.230 4.550 -0.003 0.000 0.342 93 Y C 0.342 176.198 175.900 -0.073 0.000 1.004 93 Y CA -1.028 57.032 58.100 -0.067 0.000 1.075 93 Y CB 2.053 40.477 38.460 -0.060 0.000 1.214 93 Y HN 0.619 nan 8.280 nan 0.000 0.455 94 A N 2.256 125.118 122.820 0.069 0.000 2.323 94 A HA 0.534 4.852 4.320 -0.004 0.000 0.305 94 A C -0.656 176.947 177.584 0.030 0.000 1.275 94 A CA -0.729 51.316 52.037 0.014 0.000 0.804 94 A CB 0.034 19.007 19.000 -0.045 0.000 1.152 94 A HN 0.891 nan 8.150 nan 0.000 0.487 95 D N 2.106 122.522 120.400 0.027 0.000 2.686 95 D HA -0.212 4.426 4.640 -0.004 0.000 0.235 95 D C 1.247 177.569 176.300 0.038 0.000 1.160 95 D CA 2.544 56.556 54.000 0.020 0.000 0.645 95 D CB -1.196 39.607 40.800 0.005 0.000 1.039 95 D HN 1.885 nan 8.370 nan 0.000 0.423 96 G N -0.860 107.980 108.800 0.067 0.000 2.234 96 G HA2 -0.355 3.603 3.960 -0.004 0.000 0.260 96 G HA3 -0.355 3.603 3.960 -0.004 0.000 0.260 96 G C 0.270 175.288 174.900 0.195 0.000 0.987 96 G CA 0.644 45.795 45.100 0.085 0.000 0.625 96 G HN 0.400 nan 8.290 nan 0.000 0.532 97 K N 0.721 121.211 120.400 0.151 0.000 2.211 97 K HA 0.441 4.758 4.320 -0.004 0.000 0.275 97 K C 0.423 177.030 176.600 0.012 0.000 1.024 97 K CA -0.719 55.624 56.287 0.095 0.000 0.887 97 K CB 1.519 34.037 32.500 0.031 0.000 1.084 97 K HN 0.350 nan 8.250 nan 0.000 0.463 98 M N 4.024 123.528 119.600 -0.159 0.000 2.246 98 M HA -0.062 4.416 4.480 -0.004 0.000 0.350 98 M C 0.859 177.002 176.300 -0.262 0.000 1.406 98 M CA 0.007 54.955 55.300 -0.587 0.000 1.089 98 M CB 0.694 32.857 32.600 -0.728 0.000 1.782 98 M HN 0.388 nan 8.290 nan 0.000 0.457 99 V N 5.439 125.212 119.914 -0.235 0.000 2.358 99 V HA -0.274 3.844 4.120 -0.004 0.000 0.246 99 V C 1.868 177.955 176.094 -0.012 0.000 1.047 99 V CA 2.187 64.436 62.300 -0.085 0.000 1.035 99 V CB -1.015 30.755 31.823 -0.089 0.000 0.658 99 V HN 0.879 nan 8.190 nan 0.000 0.452 100 N N 0.268 118.939 118.700 -0.049 0.000 2.061 100 N HA -0.293 4.445 4.740 -0.004 0.000 0.193 100 N C 1.956 177.489 175.510 0.038 0.000 1.030 100 N CA 1.801 54.871 53.050 0.034 0.000 0.856 100 N CB -0.192 38.358 38.487 0.104 0.000 1.023 100 N HN 0.640 nan 8.380 nan 0.000 0.424 101 E N 1.174 121.360 120.200 -0.024 0.000 2.047 101 E HA -0.123 4.225 4.350 -0.004 0.000 0.191 101 E C 2.094 178.711 176.600 0.028 0.000 0.987 101 E CA 0.921 57.310 56.400 -0.018 0.000 0.799 101 E CB -0.038 29.613 29.700 -0.083 0.000 0.752 101 E HN 0.337 nan 8.360 nan 0.000 0.449 102 A N 1.310 124.172 122.820 0.071 0.000 1.908 102 A HA -0.241 4.077 4.320 -0.004 0.000 0.218 102 A C 2.020 179.705 177.584 0.168 0.000 1.181 102 A CA 1.846 53.991 52.037 0.180 0.000 0.627 102 A CB -0.398 18.791 19.000 0.314 0.000 0.818 102 A HN 0.168 nan 8.150 nan 0.000 0.445 103 K N -0.620 119.912 120.400 0.219 0.000 2.026 103 K HA -0.075 4.243 4.320 -0.004 0.000 0.208 103 K C 1.864 178.434 176.600 -0.050 0.000 1.048 103 K CA 1.498 57.835 56.287 0.084 0.000 0.929 103 K CB -0.388 32.211 32.500 0.165 0.000 0.713 103 K HN 0.291 nan 8.250 nan 0.000 0.439 104 V N 1.245 121.171 119.914 0.021 0.000 2.358 104 V HA -0.208 3.909 4.120 -0.004 0.000 0.246 104 V C 2.301 178.407 176.094 0.020 0.000 1.047 104 V CA 1.660 63.985 62.300 0.041 0.000 1.035 104 V CB -0.425 31.440 31.823 0.069 0.000 0.658 104 V HN 0.233 nan 8.190 nan 0.000 0.452 105 R N 0.500 120.993 120.500 -0.011 0.000 2.127 105 R HA -0.135 4.203 4.340 -0.004 0.000 0.238 105 R C 2.055 178.313 176.300 -0.070 0.000 1.134 105 R CA 1.411 57.495 56.100 -0.027 0.000 0.975 105 R CB -0.410 29.880 30.300 -0.017 0.000 0.865 105 R HN 0.426 nan 8.270 nan 0.000 0.447 106 Q N -0.715 118.982 119.800 -0.171 0.000 2.444 106 Q HA 0.196 4.534 4.340 -0.004 0.000 0.206 106 Q C 0.724 176.607 176.000 -0.195 0.000 0.948 106 Q CA 0.900 56.548 55.803 -0.258 0.000 0.946 106 Q CB 0.396 28.778 28.738 -0.594 0.000 1.027 106 Q HN 0.567 nan 8.270 nan 0.000 0.513 107 G N 1.013 109.757 108.800 -0.094 0.000 2.160 107 G HA2 -0.241 3.717 3.960 -0.004 0.000 0.244 107 G HA3 -0.241 3.717 3.960 -0.004 0.000 0.244 107 G C 0.359 175.096 174.900 -0.271 0.000 1.022 107 G CA 0.343 45.395 45.100 -0.081 0.000 0.741 107 G HN 0.395 nan 8.290 nan 0.000 0.508 108 L N -0.626 120.463 121.223 -0.223 0.000 3.066 108 L HA 0.684 5.022 4.340 -0.004 0.000 0.265 108 L C 0.824 177.636 176.870 -0.098 0.000 1.232 108 L CA 0.440 55.159 54.840 -0.201 0.000 1.031 108 L CB 0.193 42.110 42.059 -0.236 0.000 1.379 108 L HN 0.732 nan 8.230 nan 0.000 0.563 109 A N 0.001 122.774 122.820 -0.078 0.000 2.583 109 A HA 0.628 4.946 4.320 -0.004 0.000 0.292 109 A C -1.475 176.127 177.584 0.031 0.000 1.045 109 A CA -0.747 51.285 52.037 -0.009 0.000 0.672 109 A CB 1.381 20.407 19.000 0.043 0.000 1.283 109 A HN 0.057 nan 8.150 nan 0.000 0.419 110 K N 0.571 121.005 120.400 0.058 0.000 2.203 110 K HA 0.640 4.957 4.320 -0.004 0.000 0.251 110 K C -0.646 176.030 176.600 0.126 0.000 0.944 110 K CA -0.882 55.485 56.287 0.133 0.000 0.829 110 K CB 2.298 34.851 32.500 0.090 0.000 1.125 110 K HN 0.432 nan 8.250 nan 0.000 0.430 111 V N 1.980 121.976 119.914 0.136 0.000 2.585 111 V HA 0.343 4.460 4.120 -0.004 0.000 0.296 111 V C 0.129 176.260 176.094 0.062 0.000 1.035 111 V CA 0.384 62.743 62.300 0.098 0.000 1.084 111 V CB 0.536 32.404 31.823 0.076 0.000 0.953 111 V HN 0.976 nan 8.190 nan 0.000 0.483 112 A N 3.648 126.503 122.820 0.057 0.000 2.564 112 A HA 0.690 5.008 4.320 -0.004 0.000 0.291 112 A C -0.926 176.668 177.584 0.017 0.000 1.102 112 A CA -0.775 51.235 52.037 -0.045 0.000 0.660 112 A CB 0.448 19.414 19.000 -0.057 0.000 1.283 112 A HN 0.943 nan 8.150 nan 0.000 0.430 113 Y N -1.718 118.514 120.300 -0.114 0.000 3.037 113 Y HA -0.161 4.386 4.550 -0.004 0.000 0.204 113 Y C 0.262 175.974 175.900 -0.314 0.000 1.275 113 Y CA 0.770 58.709 58.100 -0.269 0.000 1.066 113 Y CB -1.904 36.548 38.460 -0.012 0.000 1.305 113 Y HN 0.532 nan 8.280 nan 0.000 0.499 114 V N 1.556 121.331 119.914 -0.231 0.000 2.322 114 V HA 0.146 4.264 4.120 -0.004 0.000 0.258 114 V C 0.109 176.110 176.094 -0.154 0.000 1.074 114 V CA -0.654 61.591 62.300 -0.091 0.000 0.909 114 V CB -0.433 31.368 31.823 -0.036 0.000 1.090 114 V HN 0.188 nan 8.190 nan 0.000 0.486 115 Y N 3.732 124.086 120.300 0.091 0.000 2.327 115 Y HA 0.386 4.934 4.550 -0.004 0.000 0.336 115 Y C 0.994 176.928 175.900 0.056 0.000 1.035 115 Y CA -1.371 56.771 58.100 0.070 0.000 1.165 115 Y CB 0.962 39.464 38.460 0.070 0.000 1.181 115 Y HN 0.626 nan 8.280 nan 0.000 0.494 116 K N 0.956 121.468 120.400 0.186 0.000 2.511 116 K HA 0.357 4.675 4.320 -0.004 0.000 0.280 116 K C 1.075 177.743 176.600 0.114 0.000 1.008 116 K CA 0.684 57.042 56.287 0.118 0.000 1.050 116 K CB 0.021 32.574 32.500 0.088 0.000 0.889 116 K HN 0.893 nan 8.250 nan 0.000 0.484 117 G N 2.272 111.127 108.800 0.091 0.000 2.258 117 G HA2 -0.254 3.704 3.960 -0.004 0.000 0.233 117 G HA3 -0.254 3.704 3.960 -0.004 0.000 0.233 117 G C -0.143 174.811 174.900 0.090 0.000 1.006 117 G CA 0.085 45.233 45.100 0.079 0.000 0.620 117 G HN 0.632 nan 8.290 nan 0.000 0.511 118 N N 1.354 120.125 118.700 0.118 0.000 2.696 118 N HA 0.319 5.057 4.740 -0.004 0.000 0.308 118 N C 0.279 175.883 175.510 0.156 0.000 1.915 118 N CA 0.201 53.325 53.050 0.123 0.000 0.906 118 N CB 0.464 39.014 38.487 0.105 0.000 1.284 118 N HN 0.626 nan 8.380 nan 0.000 0.488 119 N N -1.923 116.865 118.700 0.148 0.000 2.305 119 N HA 0.069 4.807 4.740 -0.004 0.000 0.248 119 N C 0.666 176.251 175.510 0.126 0.000 1.290 119 N CA -0.249 52.893 53.050 0.153 0.000 0.873 119 N CB -0.135 38.417 38.487 0.108 0.000 1.261 119 N HN -0.216 nan 8.380 nan 0.000 0.504 120 T N 0.105 114.717 114.554 0.096 0.000 2.665 120 T HA -0.158 4.190 4.350 -0.004 0.000 0.268 120 T C 0.579 175.217 174.700 -0.104 0.000 1.035 120 T CA 1.497 63.560 62.100 -0.062 0.000 1.151 120 T CB -0.322 68.429 68.868 -0.194 0.000 0.862 120 T HN 0.438 nan 8.240 nan 0.000 0.438 121 H N 0.586 119.676 119.070 0.032 0.000 2.537 121 H HA 0.302 4.856 4.556 -0.004 0.000 0.295 121 H C 1.847 177.186 175.328 0.020 0.000 1.054 121 H CA -0.126 55.865 56.048 -0.094 0.000 1.156 121 H CB -0.123 29.368 29.762 -0.450 0.000 1.468 121 H HN 0.569 nan 8.280 nan 0.000 0.551 122 E N 0.881 121.176 120.200 0.159 0.000 2.023 122 E HA -0.192 4.155 4.350 -0.004 0.000 0.196 122 E C 1.402 178.048 176.600 0.077 0.000 1.003 122 E CA 0.990 57.462 56.400 0.120 0.000 0.809 122 E CB 0.465 30.219 29.700 0.090 0.000 0.755 122 E HN 0.232 nan 8.360 nan 0.000 0.449 123 Q N 0.388 120.224 119.800 0.060 0.000 2.124 123 Q HA -0.166 4.172 4.340 -0.004 0.000 0.202 123 Q C 2.322 178.337 176.000 0.025 0.000 0.977 123 Q CA 0.820 56.643 55.803 0.034 0.000 0.850 123 Q CB -0.539 28.214 28.738 0.025 0.000 0.901 123 Q HN 0.314 nan 8.270 nan 0.000 0.429 124 L N 0.309 121.553 121.223 0.035 0.000 2.012 124 L HA -0.166 4.171 4.340 -0.004 0.000 0.210 124 L C 2.101 178.968 176.870 -0.005 0.000 1.073 124 L CA 1.497 56.338 54.840 0.002 0.000 0.748 124 L CB -0.447 41.595 42.059 -0.029 0.000 0.891 124 L HN 0.159 nan 8.230 nan 0.000 0.431 125 L N -1.254 119.982 121.223 0.023 0.000 2.109 125 L HA -0.143 4.195 4.340 -0.004 0.000 0.207 125 L C 2.706 179.589 176.870 0.021 0.000 1.086 125 L CA 1.002 55.860 54.840 0.030 0.000 0.760 125 L CB -0.600 41.505 42.059 0.077 0.000 0.910 125 L HN 0.244 nan 8.230 nan 0.000 0.437 126 R N 0.225 120.735 120.500 0.017 0.000 2.120 126 R HA -0.166 4.172 4.340 -0.004 0.000 0.234 126 R C 2.327 178.605 176.300 -0.037 0.000 1.123 126 R CA 1.055 57.149 56.100 -0.009 0.000 0.975 126 R CB -0.178 30.115 30.300 -0.011 0.000 0.866 126 R HN 0.286 nan 8.270 nan 0.000 0.446 127 K N 0.779 121.162 120.400 -0.029 0.000 2.025 127 K HA -0.104 4.214 4.320 -0.004 0.000 0.207 127 K C 2.080 178.650 176.600 -0.050 0.000 1.049 127 K CA 1.330 57.592 56.287 -0.043 0.000 0.933 127 K CB -0.094 32.387 32.500 -0.031 0.000 0.714 127 K HN 0.134 nan 8.250 nan 0.000 0.438 128 A N 1.489 124.289 122.820 -0.034 0.000 1.917 128 A HA -0.254 4.064 4.320 -0.004 0.000 0.219 128 A C 2.001 179.561 177.584 -0.039 0.000 1.182 128 A CA 2.042 54.062 52.037 -0.030 0.000 0.633 128 A CB -0.593 18.399 19.000 -0.013 0.000 0.819 128 A HN 0.617 nan 8.150 nan 0.000 0.448 129 E N -0.261 119.915 120.200 -0.040 0.000 2.072 129 E HA -0.081 4.267 4.350 -0.004 0.000 0.191 129 E C 2.140 178.602 176.600 -0.230 0.000 0.985 129 E CA 0.973 57.331 56.400 -0.071 0.000 0.801 129 E CB -0.289 29.395 29.700 -0.028 0.000 0.750 129 E HN 0.525 nan 8.360 nan 0.000 0.452 130 A N 0.829 123.534 122.820 -0.193 0.000 1.940 130 A HA -0.274 4.044 4.320 -0.004 0.000 0.219 130 A C 2.070 179.535 177.584 -0.198 0.000 1.176 130 A CA 1.846 53.750 52.037 -0.222 0.000 0.631 130 A CB -0.553 18.359 19.000 -0.147 0.000 0.814 130 A HN 0.376 nan 8.150 nan 0.000 0.446 131 Q N -0.636 119.084 119.800 -0.134 0.000 2.046 131 Q HA 0.002 4.339 4.340 -0.004 0.000 0.200 131 Q C 2.452 178.389 176.000 -0.104 0.000 0.975 131 Q CA 1.262 57.005 55.803 -0.101 0.000 0.836 131 Q CB -0.424 28.275 28.738 -0.064 0.000 0.896 131 Q HN 0.650 nan 8.270 nan 0.000 0.428 132 A N 2.140 124.902 122.820 -0.097 0.000 1.908 132 A HA -0.246 4.072 4.320 -0.004 0.000 0.218 132 A C 2.137 179.661 177.584 -0.101 0.000 1.181 132 A CA 1.782 53.799 52.037 -0.034 0.000 0.627 132 A CB -0.535 18.516 19.000 0.086 0.000 0.818 132 A HN 0.152 nan 8.150 nan 0.000 0.445 133 K N 0.585 120.737 120.400 -0.414 0.000 2.057 133 K HA -0.172 4.146 4.320 -0.004 0.000 0.207 133 K C 1.950 178.416 176.600 -0.224 0.000 1.049 133 K CA 2.148 58.103 56.287 -0.554 0.000 0.931 133 K CB -0.408 31.549 32.500 -0.905 0.000 0.714 133 K HN 0.505 nan 8.250 nan 0.000 0.440 134 K N 0.803 121.093 120.400 -0.182 0.000 2.097 134 K HA -0.121 4.196 4.320 -0.004 0.000 0.206 134 K C 1.413 177.976 176.600 -0.061 0.000 1.049 134 K CA 1.648 57.870 56.287 -0.109 0.000 0.933 134 K CB 0.068 32.509 32.500 -0.098 0.000 0.717 134 K HN 0.273 nan 8.250 nan 0.000 0.442 135 E N 0.284 120.455 120.200 -0.049 0.000 2.489 135 E HA -0.017 4.331 4.350 -0.004 0.000 0.193 135 E C -0.519 176.084 176.600 0.004 0.000 1.057 135 E CA 0.001 56.389 56.400 -0.020 0.000 0.866 135 E CB 0.331 30.020 29.700 -0.020 0.000 0.916 135 E HN 0.125 nan 8.360 nan 0.000 0.500 136 K N 0.693 121.106 120.400 0.021 0.000 3.148 136 K HA -0.196 4.122 4.320 -0.004 0.000 0.267 136 K C -0.758 175.889 176.600 0.078 0.000 0.996 136 K CA 0.388 56.726 56.287 0.084 0.000 0.737 136 K CB -1.757 30.779 32.500 0.060 0.000 1.308 136 K HN 0.197 nan 8.250 nan 0.000 0.470 137 L N 0.906 122.177 121.223 0.080 0.000 2.367 137 L HA 0.150 4.488 4.340 -0.004 0.000 0.275 137 L C 1.360 178.155 176.870 -0.125 0.000 1.129 137 L CA -0.433 54.402 54.840 -0.008 0.000 0.839 137 L CB 0.519 42.567 42.059 -0.018 0.000 1.133 137 L HN 0.428 nan 8.230 nan 0.000 0.453 138 N N 2.206 120.742 118.700 -0.273 0.000 1.518 138 N HA -0.361 4.376 4.740 -0.004 0.000 0.146 138 N C 1.208 176.068 175.510 -1.084 0.000 0.621 138 N CA 2.504 55.065 53.050 -0.815 0.000 1.108 138 N CB -0.758 37.221 38.487 -0.847 0.000 1.310 138 N HN 0.807 nan 8.380 nan 0.000 0.457 139 I N -2.751 117.107 120.570 -1.186 0.000 2.502 139 I HA -0.127 4.040 4.170 -0.004 0.000 0.258 139 I C 1.732 177.402 176.117 -0.743 0.000 1.172 139 I CA 1.747 62.493 61.300 -0.923 0.000 1.430 139 I CB -0.592 36.839 38.000 -0.949 0.000 1.086 139 I HN 0.409 nan 8.210 nan 0.000 0.440 140 W N 2.130 123.308 121.300 -0.204 0.000 3.278 140 W HA 0.242 4.900 4.660 -0.003 0.000 0.308 140 W C 1.812 178.285 176.519 -0.077 0.000 1.253 140 W CA -0.037 57.242 57.345 -0.111 0.000 1.759 140 W CB -0.087 29.310 29.460 -0.105 0.000 1.093 140 W HN 0.127 nan 8.180 nan 0.000 0.648 141 S N 0.000 115.732 115.700 0.053 0.000 2.498 141 S HA 0.000 4.468 4.470 -0.004 0.000 0.327 141 S CA 0.000 58.240 58.200 0.067 0.000 1.107 141 S CB 0.000 63.233 63.200 0.054 0.000 0.593 141 S HN 0.000 nan 8.310 nan 0.000 0.517