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 2ey5_1_A DATA FIRST_RESID 7 DATA SEQUENCE LHKEPATLIK AIDGDTVKLM YKGQPMTFRL LLVDSPETKH PKKGVEKYGP DATA SEQUENCE EASAFTKKMV ENAKKIEVEF DKGQRTDKYG RGLAYIYADG KMVNEALVRQ DATA SEQUENCE GLAKVAYVYK PNNTHEQHLR KSEAQAKKEK LNIWS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 7 L HA 0.000 nan 4.340 nan 0.000 0.249 7 L C 0.000 177.030 176.870 0.266 0.000 1.165 7 L CA 0.000 54.971 54.840 0.218 0.000 0.813 7 L CB 0.000 42.169 42.059 0.183 0.000 0.961 8 H N 0.387 119.536 119.070 0.131 0.000 2.851 8 H HA 0.550 5.099 4.556 -0.013 0.000 0.372 8 H C -1.625 173.770 175.328 0.112 0.000 1.158 8 H CA -1.069 55.037 56.048 0.097 0.000 1.159 8 H CB 2.078 31.893 29.762 0.089 0.000 1.757 8 H HN 0.460 nan 8.280 nan 0.000 0.546 9 K N 1.846 122.222 120.400 -0.040 0.000 2.218 9 K HA 0.290 4.602 4.320 -0.013 0.000 0.276 9 K C -0.401 176.158 176.600 -0.069 0.000 1.022 9 K CA -0.248 55.975 56.287 -0.105 0.000 0.946 9 K CB 1.057 33.468 32.500 -0.148 0.000 1.000 9 K HN 0.589 nan 8.250 nan 0.000 0.468 10 E N 2.977 123.154 120.200 -0.039 0.000 2.266 10 E HA 0.290 4.632 4.350 -0.013 0.000 0.268 10 E C -2.523 174.130 176.600 0.088 0.000 0.879 10 E CA -2.314 54.133 56.400 0.078 0.000 0.762 10 E CB 1.819 31.657 29.700 0.231 0.000 1.199 10 E HN 0.331 nan 8.360 nan 0.000 0.422 11 P HA 0.268 nan 4.420 nan 0.000 0.275 11 P C -1.273 176.083 177.300 0.093 0.000 1.228 11 P CA -0.172 62.962 63.100 0.057 0.000 0.786 11 P CB 1.201 32.923 31.700 0.035 0.000 0.927 12 A N 1.773 124.628 122.820 0.058 0.000 2.602 12 A HA 0.765 5.077 4.320 -0.013 0.000 0.290 12 A C -1.033 176.570 177.584 0.031 0.000 1.114 12 A CA -0.445 51.638 52.037 0.077 0.000 0.683 12 A CB 1.120 20.144 19.000 0.040 0.000 1.281 12 A HN 0.416 nan 8.150 nan 0.000 0.416 13 T N 1.156 115.735 114.554 0.042 0.000 2.861 13 T HA 0.491 4.833 4.350 -0.013 0.000 0.287 13 T C -0.494 174.220 174.700 0.024 0.000 1.003 13 T CA -0.410 61.705 62.100 0.026 0.000 0.977 13 T CB 1.227 70.113 68.868 0.030 0.000 0.996 13 T HN 0.806 nan 8.240 nan 0.000 0.448 14 L N 3.749 124.977 121.223 0.008 0.000 2.540 14 L HA 0.259 4.591 4.340 -0.013 0.000 0.276 14 L C 0.435 177.319 176.870 0.023 0.000 1.212 14 L CA 0.666 55.511 54.840 0.008 0.000 0.893 14 L CB -0.231 41.827 42.059 -0.002 0.000 1.138 14 L HN 0.765 nan 8.230 nan 0.000 0.491 15 I N 2.675 123.265 120.570 0.034 0.000 3.136 15 I HA 0.193 4.355 4.170 -0.013 0.000 0.262 15 I C 0.327 176.460 176.117 0.026 0.000 1.132 15 I CA -0.018 61.303 61.300 0.036 0.000 1.450 15 I CB 0.170 38.200 38.000 0.051 0.000 1.315 15 I HN 0.587 nan 8.210 nan 0.000 0.460 16 K N 1.047 121.464 120.400 0.028 0.000 2.561 16 K HA 0.569 4.881 4.320 -0.013 0.000 0.254 16 K C -1.477 175.135 176.600 0.020 0.000 0.942 16 K CA -0.589 55.710 56.287 0.020 0.000 0.818 16 K CB 1.928 34.440 32.500 0.020 0.000 1.306 16 K HN 0.047 nan 8.250 nan 0.000 0.435 17 A N 4.249 127.076 122.820 0.012 0.000 2.401 17 A HA 0.382 4.694 4.320 -0.013 0.000 0.259 17 A C 0.462 178.054 177.584 0.013 0.000 1.103 17 A CA -0.229 51.815 52.037 0.012 0.000 0.789 17 A CB 0.010 19.015 19.000 0.007 0.000 1.035 17 A HN 0.803 nan 8.150 nan 0.000 0.491 18 I N 0.066 120.645 120.570 0.015 0.000 3.718 18 I HA 0.191 4.354 4.170 -0.013 0.000 0.297 18 I C 0.224 176.344 176.117 0.005 0.000 1.220 18 I CA 0.523 61.828 61.300 0.007 0.000 1.381 18 I CB 0.410 38.412 38.000 0.005 0.000 1.238 18 I HN 0.615 nan 8.210 nan 0.000 0.448 19 D N -1.581 118.825 120.400 0.010 0.000 2.677 19 D HA 0.307 4.939 4.640 -0.013 0.000 0.298 19 D C 0.678 176.990 176.300 0.021 0.000 1.250 19 D CA 0.103 54.110 54.000 0.011 0.000 0.888 19 D CB 1.146 41.947 40.800 0.003 0.000 1.397 19 D HN -0.053 nan 8.370 nan 0.000 0.461 20 G N -0.226 108.587 108.800 0.022 0.000 2.442 20 G HA2 -0.193 3.759 3.960 -0.013 0.000 0.219 20 G HA3 -0.193 3.759 3.960 -0.013 0.000 0.219 20 G C 0.687 175.600 174.900 0.021 0.000 1.141 20 G CA 1.604 46.722 45.100 0.030 0.000 0.763 20 G HN 0.564 nan 8.290 nan 0.000 0.554 21 D N -1.457 118.949 120.400 0.009 0.000 2.479 21 D HA 0.161 4.793 4.640 -0.013 0.000 0.218 21 D C 0.142 176.449 176.300 0.012 0.000 1.177 21 D CA -0.120 53.883 54.000 0.004 0.000 0.830 21 D CB 0.067 40.861 40.800 -0.009 0.000 1.014 21 D HN 0.023 nan 8.370 nan 0.000 0.503 22 T N 0.032 114.596 114.554 0.017 0.000 2.928 22 T HA 0.570 4.912 4.350 -0.013 0.000 0.296 22 T C -0.870 173.851 174.700 0.035 0.000 1.000 22 T CA -0.578 61.538 62.100 0.027 0.000 0.989 22 T CB 2.273 71.147 68.868 0.010 0.000 1.005 22 T HN -0.097 nan 8.240 nan 0.000 0.442 23 V N 2.681 122.631 119.914 0.060 0.000 2.841 23 V HA 0.559 4.671 4.120 -0.013 0.000 0.310 23 V C -0.316 175.844 176.094 0.111 0.000 1.090 23 V CA -1.141 61.194 62.300 0.059 0.000 0.930 23 V CB 2.423 34.262 31.823 0.026 0.000 1.014 23 V HN 0.740 nan 8.190 nan 0.000 0.425 24 K N 3.627 124.081 120.400 0.090 0.000 2.234 24 K HA 0.751 5.063 4.320 -0.013 0.000 0.277 24 K C -1.424 175.249 176.600 0.121 0.000 1.038 24 K CA -0.398 55.960 56.287 0.119 0.000 0.888 24 K CB 0.778 33.324 32.500 0.076 0.000 1.091 24 K HN 0.601 nan 8.250 nan 0.000 0.467 25 L N 3.502 124.842 121.223 0.196 0.000 2.333 25 L HA 0.511 4.843 4.340 -0.013 0.000 0.263 25 L C -0.527 176.468 176.870 0.208 0.000 1.014 25 L CA -1.387 53.543 54.840 0.150 0.000 0.820 25 L CB 1.864 43.948 42.059 0.041 0.000 1.352 25 L HN 0.583 nan 8.230 nan 0.000 0.421 26 M N 2.467 122.160 119.600 0.156 0.000 2.084 26 M HA 0.297 4.769 4.480 -0.013 0.000 0.351 26 M C -1.454 174.989 176.300 0.238 0.000 1.240 26 M CA -0.033 55.368 55.300 0.168 0.000 1.083 26 M CB 0.231 32.889 32.600 0.097 0.000 1.593 26 M HN 0.361 nan 8.290 nan 0.000 0.463 27 Y N 5.570 125.962 120.300 0.154 0.000 2.326 27 Y HA 0.409 4.951 4.550 -0.013 0.000 0.329 27 Y C -0.428 175.562 175.900 0.151 0.000 0.973 27 Y CA -0.765 57.440 58.100 0.176 0.000 1.162 27 Y CB 0.897 39.562 38.460 0.343 0.000 1.147 27 Y HN 0.706 nan 8.280 nan 0.000 0.456 28 K N 4.510 124.668 120.400 -0.403 0.000 3.096 28 K HA -0.188 4.124 4.320 -0.013 0.000 0.266 28 K C 0.889 177.433 176.600 -0.092 0.000 1.043 28 K CA 1.059 57.160 56.287 -0.310 0.000 0.758 28 K CB -1.893 30.351 32.500 -0.427 0.000 1.260 28 K HN 1.548 nan 8.250 nan 0.000 0.481 29 G N -1.093 107.688 108.800 -0.032 0.000 2.189 29 G HA2 -0.382 3.570 3.960 -0.013 0.000 0.267 29 G HA3 -0.382 3.570 3.960 -0.013 0.000 0.267 29 G C 0.054 174.978 174.900 0.041 0.000 0.975 29 G CA 0.953 46.058 45.100 0.008 0.000 0.644 29 G HN 0.440 nan 8.290 nan 0.000 0.537 30 Q N 0.443 120.289 119.800 0.076 0.000 2.337 30 Q HA 0.615 4.947 4.340 -0.013 0.000 0.266 30 Q C -2.543 173.542 176.000 0.141 0.000 1.023 30 Q CA -2.046 53.816 55.803 0.099 0.000 0.829 30 Q CB 2.398 31.200 28.738 0.107 0.000 1.306 30 Q HN 0.175 nan 8.270 nan 0.000 0.449 31 P HA 0.251 nan 4.420 nan 0.000 0.276 31 P C -1.230 176.144 177.300 0.123 0.000 1.230 31 P CA -0.142 63.029 63.100 0.118 0.000 0.776 31 P CB 0.660 32.407 31.700 0.078 0.000 0.888 32 M N 1.698 121.393 119.600 0.159 0.000 2.421 32 M HA 0.317 4.789 4.480 -0.013 0.000 0.287 32 M C -1.259 175.101 176.300 0.100 0.000 1.183 32 M CA -0.279 55.078 55.300 0.094 0.000 0.916 32 M CB 2.108 34.767 32.600 0.098 0.000 1.701 32 M HN 0.093 nan 8.290 nan 0.000 0.470 33 T N 4.039 118.587 114.554 -0.010 0.000 2.771 33 T HA 0.523 4.865 4.350 -0.013 0.000 0.291 33 T C -1.031 173.627 174.700 -0.070 0.000 0.954 33 T CA 0.058 62.175 62.100 0.028 0.000 1.045 33 T CB 0.070 68.942 68.868 0.006 0.000 0.917 33 T HN 0.321 nan 8.240 nan 0.000 0.484 34 F N 2.200 122.134 119.950 -0.027 0.000 2.450 34 F HA 0.606 5.125 4.527 -0.014 0.000 0.332 34 F C 0.555 176.326 175.800 -0.049 0.000 1.093 34 F CA -1.220 56.747 58.000 -0.055 0.000 1.003 34 F CB 1.461 40.396 39.000 -0.109 0.000 1.151 34 F HN 0.299 nan 8.300 nan 0.000 0.474 35 R N 3.230 123.785 120.500 0.091 0.000 2.346 35 R HA 0.521 4.853 4.340 -0.013 0.000 0.311 35 R C -1.495 174.823 176.300 0.031 0.000 0.983 35 R CA -0.384 55.743 56.100 0.044 0.000 0.880 35 R CB 0.563 30.875 30.300 0.019 0.000 1.100 35 R HN 0.730 nan 8.270 nan 0.000 0.453 36 L N 5.842 127.070 121.223 0.009 0.000 2.418 36 L HA 0.186 4.518 4.340 -0.013 0.000 0.274 36 L C 0.322 177.164 176.870 -0.047 0.000 1.135 36 L CA -0.276 54.550 54.840 -0.024 0.000 0.870 36 L CB 0.400 42.450 42.059 -0.015 0.000 1.154 36 L HN 0.560 nan 8.230 nan 0.000 0.462 37 L N 5.540 126.686 121.223 -0.130 0.000 2.525 37 L HA -0.054 4.278 4.340 -0.013 0.000 0.278 37 L C 1.076 177.936 176.870 -0.017 0.000 1.218 37 L CA 0.237 54.978 54.840 -0.164 0.000 0.878 37 L CB 0.364 42.083 42.059 -0.566 0.000 1.127 37 L HN 0.701 nan 8.230 nan 0.000 0.492 38 L N 1.933 123.173 121.223 0.028 0.000 4.884 38 L HA -0.200 4.132 4.340 -0.013 0.000 0.430 38 L C -0.165 176.720 176.870 0.026 0.000 1.087 38 L CA 0.408 55.287 54.840 0.065 0.000 1.033 38 L CB -1.916 40.237 42.059 0.157 0.000 2.030 38 L HN 0.553 nan 8.230 nan 0.000 0.762 39 V N -3.868 116.047 119.914 0.001 0.000 2.735 39 V HA 0.732 4.844 4.120 -0.013 0.000 0.310 39 V C -0.392 175.670 176.094 -0.052 0.000 1.061 39 V CA -0.591 61.694 62.300 -0.024 0.000 0.913 39 V CB 2.665 34.477 31.823 -0.019 0.000 1.005 39 V HN 0.106 nan 8.190 nan 0.000 0.428 40 D N 3.460 123.812 120.400 -0.080 0.000 2.461 40 D HA 0.398 5.030 4.640 -0.013 0.000 0.240 40 D C -0.549 175.695 176.300 -0.094 0.000 1.094 40 D CA 0.211 54.151 54.000 -0.100 0.000 0.868 40 D CB 1.899 42.604 40.800 -0.157 0.000 1.062 40 D HN 0.667 nan 8.370 nan 0.000 0.530 41 S N 2.112 117.768 115.700 -0.074 0.000 2.554 41 S HA 0.484 4.946 4.470 -0.013 0.000 0.278 41 S C -2.309 172.257 174.600 -0.057 0.000 1.242 41 S CA -1.283 56.875 58.200 -0.070 0.000 1.051 41 S CB 1.037 64.210 63.200 -0.044 0.000 0.986 41 S HN 0.177 nan 8.310 nan 0.000 0.502 42 P HA 0.173 nan 4.420 nan 0.000 0.269 42 P C -0.729 176.565 177.300 -0.010 0.000 1.209 42 P CA -0.109 62.975 63.100 -0.027 0.000 0.776 42 P CB 0.389 32.093 31.700 0.006 0.000 0.876 43 E N 0.107 120.304 120.200 -0.005 0.000 2.242 43 E HA 0.240 4.582 4.350 -0.013 0.000 0.275 43 E C 0.665 177.269 176.600 0.008 0.000 1.002 43 E CA -0.400 56.004 56.400 0.007 0.000 0.841 43 E CB 0.767 30.481 29.700 0.024 0.000 1.109 43 E HN 0.466 nan 8.360 nan 0.000 0.394 44 T N 0.340 114.898 114.554 0.007 0.000 3.037 44 T HA 0.232 4.574 4.350 -0.013 0.000 0.251 44 T C 0.591 175.293 174.700 0.004 0.000 1.079 44 T CA 0.145 62.247 62.100 0.002 0.000 1.067 44 T CB 0.256 69.123 68.868 -0.001 0.000 0.948 44 T HN 0.161 nan 8.240 nan 0.000 0.496 45 K N -0.093 120.313 120.400 0.010 0.000 2.288 45 K HA 0.569 4.881 4.320 -0.013 0.000 0.234 45 K C -1.120 175.525 176.600 0.076 0.000 1.037 45 K CA -0.910 55.378 56.287 0.001 0.000 0.914 45 K CB 0.554 33.025 32.500 -0.049 0.000 1.197 45 K HN 0.377 nan 8.250 nan 0.000 0.471 46 H N -0.824 118.224 119.070 -0.036 0.000 4.350 46 H HA -0.101 4.447 4.556 -0.014 0.000 0.297 46 H C -2.206 173.107 175.328 -0.025 0.000 0.694 46 H CA -0.350 55.677 56.048 -0.036 0.000 0.832 46 H CB 0.088 29.826 29.762 -0.041 0.000 1.174 46 H HN 0.487 nan 8.280 nan 0.000 0.323 47 P HA -0.115 nan 4.420 nan 0.000 0.223 47 P C 0.159 177.502 177.300 0.071 0.000 1.151 47 P CA 1.138 64.287 63.100 0.082 0.000 0.787 47 P CB 0.301 32.038 31.700 0.061 0.000 0.788 48 K N 1.807 122.260 120.400 0.089 0.000 3.233 48 K HA 0.055 4.367 4.320 -0.013 0.000 0.283 48 K C 1.141 177.719 176.600 -0.037 0.000 1.209 48 K CA 0.251 56.535 56.287 -0.005 0.000 1.197 48 K CB -0.143 32.311 32.500 -0.078 0.000 1.431 48 K HN 0.400 nan 8.250 nan 0.000 0.326 49 K N -2.827 117.573 120.400 -0.000 0.000 7.778 49 K HA -0.066 4.246 4.320 -0.013 0.000 0.214 49 K C 0.726 177.334 176.600 0.014 0.000 1.752 49 K CA 0.320 56.607 56.287 -0.000 0.000 0.997 49 K CB -0.660 31.835 32.500 -0.009 0.000 1.000 49 K HN 0.270 nan 8.250 nan 0.000 0.422 50 G N 0.554 109.370 108.800 0.028 0.000 2.055 50 G HA2 0.032 3.984 3.960 -0.013 0.000 0.160 50 G HA3 0.032 3.984 3.960 -0.013 0.000 0.160 50 G C -1.357 173.549 174.900 0.011 0.000 1.087 50 G CA -0.137 44.975 45.100 0.020 0.000 1.269 50 G HN 0.710 nan 8.290 nan 0.000 0.461 51 V N 3.192 123.104 119.914 -0.004 0.000 2.205 51 V HA 0.375 4.487 4.120 -0.013 0.000 0.263 51 V C 0.407 176.488 176.094 -0.023 0.000 1.138 51 V CA -0.290 62.003 62.300 -0.012 0.000 1.059 51 V CB -0.014 31.798 31.823 -0.017 0.000 1.232 51 V HN 0.580 nan 8.190 nan 0.000 0.469 52 E N 1.690 121.879 120.200 -0.018 0.000 2.428 52 E HA 0.142 4.484 4.350 -0.013 0.000 0.257 52 E C 0.129 176.704 176.600 -0.042 0.000 1.197 52 E CA -0.559 55.825 56.400 -0.026 0.000 0.974 52 E CB 0.975 30.665 29.700 -0.016 0.000 0.976 52 E HN 0.433 nan 8.360 nan 0.000 0.463 53 K N 0.756 121.122 120.400 -0.057 0.000 2.416 53 K HA -0.069 4.243 4.320 -0.013 0.000 0.283 53 K C -0.939 175.639 176.600 -0.037 0.000 1.037 53 K CA 0.173 56.377 56.287 -0.139 0.000 0.995 53 K CB 0.026 32.430 32.500 -0.161 0.000 0.938 53 K HN 0.601 nan 8.250 nan 0.000 0.475 54 Y N 0.709 120.968 120.300 -0.068 0.000 4.884 54 Y HA -0.288 4.258 4.550 -0.007 0.000 0.276 54 Y C 1.444 177.306 175.900 -0.063 0.000 0.915 54 Y CA 1.167 59.222 58.100 -0.075 0.000 1.768 54 Y CB -1.988 36.402 38.460 -0.116 0.000 1.172 54 Y HN 0.891 nan 8.280 nan 0.000 0.470 55 G N 0.330 109.160 108.800 0.051 0.000 2.529 55 G HA2 -0.248 3.704 3.960 -0.013 0.000 0.219 55 G HA3 -0.248 3.704 3.960 -0.013 0.000 0.219 55 G C -0.536 174.379 174.900 0.024 0.000 1.177 55 G CA 1.755 46.870 45.100 0.024 0.000 0.773 55 G HN 0.414 nan 8.290 nan 0.000 0.573 56 P HA 0.048 nan 4.420 nan 0.000 0.221 56 P C 1.411 178.735 177.300 0.041 0.000 1.150 56 P CA 1.130 64.239 63.100 0.014 0.000 0.800 56 P CB 0.127 31.823 31.700 -0.008 0.000 0.787 57 E N -0.196 120.042 120.200 0.062 0.000 2.072 57 E HA -0.086 4.256 4.350 -0.013 0.000 0.191 57 E C 2.168 178.834 176.600 0.111 0.000 0.985 57 E CA 1.422 57.884 56.400 0.104 0.000 0.801 57 E CB -1.111 28.691 29.700 0.170 0.000 0.750 57 E HN 0.096 nan 8.360 nan 0.000 0.452 58 A N 0.118 122.984 122.820 0.077 0.000 1.930 58 A HA -0.181 4.131 4.320 -0.013 0.000 0.217 58 A C 2.318 179.960 177.584 0.096 0.000 1.175 58 A CA 1.786 53.851 52.037 0.047 0.000 0.627 58 A CB -0.781 18.219 19.000 -0.001 0.000 0.815 58 A HN 0.237 nan 8.150 nan 0.000 0.443 59 S N -0.522 115.220 115.700 0.070 0.000 2.368 59 S HA -0.047 4.415 4.470 -0.013 0.000 0.225 59 S C 2.164 176.810 174.600 0.077 0.000 1.030 59 S CA 1.523 59.759 58.200 0.061 0.000 0.999 59 S CB -0.405 62.816 63.200 0.035 0.000 0.844 59 S HN 0.785 nan 8.310 nan 0.000 0.459 60 A N -0.051 122.821 122.820 0.087 0.000 1.968 60 A HA 0.062 4.374 4.320 -0.013 0.000 0.217 60 A C 1.918 179.563 177.584 0.102 0.000 1.169 60 A CA 1.145 53.227 52.037 0.075 0.000 0.638 60 A CB -0.837 18.202 19.000 0.066 0.000 0.812 60 A HN 0.654 nan 8.150 nan 0.000 0.446 61 F N 1.098 121.048 119.950 -0.001 0.000 2.113 61 F HA -0.148 4.372 4.527 -0.012 0.000 0.297 61 F C 2.523 178.316 175.800 -0.012 0.000 1.103 61 F CA 2.259 60.255 58.000 -0.006 0.000 1.248 61 F CB -0.384 38.612 39.000 -0.007 0.000 0.999 61 F HN 0.199 nan 8.300 nan 0.000 0.475 62 T N 0.662 115.358 114.554 0.236 0.000 2.720 62 T HA -0.261 4.081 4.350 -0.013 0.000 0.268 62 T C 1.974 176.677 174.700 0.005 0.000 1.037 62 T CA 1.797 63.964 62.100 0.111 0.000 1.144 62 T CB -0.367 68.563 68.868 0.103 0.000 0.864 62 T HN 0.282 nan 8.240 nan 0.000 0.444 63 K N 1.168 121.574 120.400 0.009 0.000 2.057 63 K HA -0.130 4.182 4.320 -0.013 0.000 0.207 63 K C 2.132 178.703 176.600 -0.049 0.000 1.049 63 K CA 1.358 57.636 56.287 -0.014 0.000 0.931 63 K CB -0.051 32.449 32.500 0.000 0.000 0.714 63 K HN 0.228 nan 8.250 nan 0.000 0.440 64 K N 0.396 120.747 120.400 -0.082 0.000 2.057 64 K HA -0.128 4.184 4.320 -0.013 0.000 0.206 64 K C 2.224 178.737 176.600 -0.146 0.000 1.050 64 K CA 1.743 57.963 56.287 -0.112 0.000 0.935 64 K CB -0.177 32.238 32.500 -0.142 0.000 0.715 64 K HN 0.206 nan 8.250 nan 0.000 0.439 65 M N 1.142 120.614 119.600 -0.213 0.000 2.117 65 M HA -0.174 4.298 4.480 -0.013 0.000 0.262 65 M C 2.000 178.235 176.300 -0.109 0.000 1.065 65 M CA 1.607 56.782 55.300 -0.209 0.000 1.114 65 M CB 0.044 32.487 32.600 -0.261 0.000 1.361 65 M HN 0.088 nan 8.290 nan 0.000 0.408 66 V N -2.864 117.004 119.914 -0.076 0.000 2.788 66 V HA -0.062 4.050 4.120 -0.013 0.000 0.251 66 V C 1.663 177.732 176.094 -0.042 0.000 1.068 66 V CA 1.520 63.790 62.300 -0.050 0.000 1.090 66 V CB -1.159 30.641 31.823 -0.038 0.000 0.710 66 V HN 0.487 nan 8.190 nan 0.000 0.467 67 E N 1.313 121.486 120.200 -0.045 0.000 2.150 67 E HA -0.103 4.239 4.350 -0.013 0.000 0.193 67 E C 1.405 177.983 176.600 -0.035 0.000 0.985 67 E CA 1.242 57.621 56.400 -0.034 0.000 0.814 67 E CB -0.173 29.508 29.700 -0.032 0.000 0.752 67 E HN 0.629 nan 8.360 nan 0.000 0.466 68 N N 0.403 119.074 118.700 -0.048 0.000 2.336 68 N HA 0.080 4.812 4.740 -0.013 0.000 0.189 68 N C -0.147 175.341 175.510 -0.038 0.000 1.113 68 N CA 0.092 53.115 53.050 -0.044 0.000 0.858 68 N CB 0.565 39.017 38.487 -0.058 0.000 0.970 68 N HN -0.001 nan 8.380 nan 0.000 0.471 69 A N 0.935 123.735 122.820 -0.035 0.000 2.340 69 A HA 0.235 4.547 4.320 -0.013 0.000 0.268 69 A C 1.190 178.765 177.584 -0.016 0.000 1.100 69 A CA -0.392 51.630 52.037 -0.025 0.000 0.803 69 A CB 0.943 19.930 19.000 -0.022 0.000 1.043 69 A HN 0.068 nan 8.150 nan 0.000 0.488 70 K N 0.816 121.210 120.400 -0.011 0.000 2.076 70 K HA -0.003 4.309 4.320 -0.013 0.000 0.204 70 K C -0.233 176.365 176.600 -0.004 0.000 1.051 70 K CA 1.040 57.323 56.287 -0.007 0.000 0.949 70 K CB -0.110 32.387 32.500 -0.005 0.000 0.726 70 K HN 0.652 nan 8.250 nan 0.000 0.443 71 K N 1.144 121.543 120.400 -0.002 0.000 2.471 71 K HA 0.447 4.759 4.320 -0.013 0.000 0.252 71 K C -0.928 175.675 176.600 0.006 0.000 0.938 71 K CA -0.422 55.866 56.287 0.002 0.000 0.796 71 K CB 2.470 34.971 32.500 0.002 0.000 1.161 71 K HN -0.103 nan 8.250 nan 0.000 0.425 72 I N 2.127 122.698 120.570 0.001 0.000 2.441 72 I HA 0.270 4.432 4.170 -0.013 0.000 0.295 72 I C -0.363 175.752 176.117 -0.003 0.000 0.994 72 I CA -0.542 60.756 61.300 -0.003 0.000 1.144 72 I CB 1.720 39.702 38.000 -0.031 0.000 1.314 72 I HN 0.521 nan 8.210 nan 0.000 0.445 73 E N 4.783 124.993 120.200 0.018 0.000 2.293 73 E HA 0.556 4.898 4.350 -0.013 0.000 0.270 73 E C -1.287 175.307 176.600 -0.009 0.000 0.879 73 E CA -0.917 55.489 56.400 0.008 0.000 0.756 73 E CB 3.072 32.772 29.700 -0.000 0.000 1.208 73 E HN 0.405 nan 8.360 nan 0.000 0.428 74 V N -0.739 119.106 119.914 -0.114 0.000 2.547 74 V HA 0.584 4.696 4.120 -0.013 0.000 0.299 74 V C -0.367 175.622 176.094 -0.174 0.000 1.040 74 V CA -0.633 61.497 62.300 -0.284 0.000 0.913 74 V CB 1.670 33.058 31.823 -0.725 0.000 0.992 74 V HN 0.802 nan 8.190 nan 0.000 0.449 75 E N 3.182 123.327 120.200 -0.092 0.000 2.235 75 E HA 0.467 4.809 4.350 -0.013 0.000 0.252 75 E C -1.404 175.213 176.600 0.029 0.000 0.886 75 E CA -0.637 55.808 56.400 0.075 0.000 0.767 75 E CB 1.118 31.069 29.700 0.418 0.000 1.205 75 E HN 0.698 nan 8.360 nan 0.000 0.421 76 F N 2.089 122.098 119.950 0.099 0.000 2.450 76 F HA 0.131 4.650 4.527 -0.013 0.000 0.339 76 F C 1.372 177.252 175.800 0.134 0.000 1.146 76 F CA 0.069 58.117 58.000 0.081 0.000 1.267 76 F CB 0.587 39.624 39.000 0.062 0.000 1.178 76 F HN 0.481 nan 8.300 nan 0.000 0.585 77 D N 0.606 121.178 120.400 0.286 0.000 2.496 77 D HA 0.190 4.822 4.640 -0.013 0.000 0.283 77 D C 0.732 177.144 176.300 0.187 0.000 1.214 77 D CA -0.202 53.943 54.000 0.241 0.000 1.089 77 D CB 0.881 41.788 40.800 0.180 0.000 1.141 77 D HN 0.420 nan 8.370 nan 0.000 0.580 78 K N -0.561 119.921 120.400 0.136 0.000 2.361 78 K HA 0.202 4.514 4.320 -0.013 0.000 0.196 78 K C 1.162 177.808 176.600 0.076 0.000 1.039 78 K CA -0.027 56.321 56.287 0.102 0.000 1.001 78 K CB 0.374 32.923 32.500 0.082 0.000 0.795 78 K HN 0.279 nan 8.250 nan 0.000 0.495 79 G N 1.645 110.491 108.800 0.077 0.000 2.582 79 G HA2 0.017 3.969 3.960 -0.013 0.000 0.232 79 G HA3 0.017 3.969 3.960 -0.013 0.000 0.232 79 G C -0.332 174.589 174.900 0.035 0.000 1.458 79 G CA -0.532 44.601 45.100 0.055 0.000 1.062 79 G HN 0.054 nan 8.290 nan 0.000 0.566 80 Q N -0.309 119.502 119.800 0.018 0.000 2.432 80 Q HA 0.177 4.509 4.340 -0.013 0.000 0.264 80 Q C 0.111 176.114 176.000 0.005 0.000 1.035 80 Q CA 0.179 55.977 55.803 -0.008 0.000 0.908 80 Q CB 1.195 29.919 28.738 -0.023 0.000 1.280 80 Q HN 0.617 nan 8.270 nan 0.000 0.455 81 R N 0.062 120.543 120.500 -0.032 0.000 2.397 81 R HA 0.221 4.553 4.340 -0.013 0.000 0.241 81 R C -0.158 176.155 176.300 0.022 0.000 0.914 81 R CA 0.168 56.270 56.100 0.004 0.000 1.071 81 R CB 0.905 31.031 30.300 -0.290 0.000 1.116 81 R HN 0.575 nan 8.270 nan 0.000 0.524 82 T N 1.057 115.593 114.554 -0.030 0.000 2.893 82 T HA 0.179 4.521 4.350 -0.013 0.000 0.291 82 T C -0.836 173.841 174.700 -0.039 0.000 1.028 82 T CA -0.973 61.099 62.100 -0.046 0.000 0.995 82 T CB 2.213 71.041 68.868 -0.066 0.000 1.051 82 T HN 0.122 nan 8.240 nan 0.000 0.470 83 D N 0.565 120.949 120.400 -0.026 0.000 2.529 83 D HA 0.232 4.864 4.640 -0.013 0.000 0.273 83 D C 1.204 177.470 176.300 -0.057 0.000 1.197 83 D CA -0.897 53.089 54.000 -0.023 0.000 1.070 83 D CB 0.649 41.471 40.800 0.038 0.000 1.134 83 D HN 0.550 nan 8.370 nan 0.000 0.590 84 K N -0.890 119.434 120.400 -0.127 0.000 2.362 84 K HA -0.149 4.163 4.320 -0.013 0.000 0.200 84 K C 0.756 177.151 176.600 -0.342 0.000 1.046 84 K CA 0.962 57.087 56.287 -0.269 0.000 0.952 84 K CB -0.502 31.761 32.500 -0.395 0.000 0.753 84 K HN 0.422 nan 8.250 nan 0.000 0.466 85 Y N 0.570 120.849 120.300 -0.034 0.000 2.461 85 Y HA 0.230 4.773 4.550 -0.012 0.000 0.277 85 Y C 1.422 177.297 175.900 -0.042 0.000 1.182 85 Y CA 0.271 58.353 58.100 -0.030 0.000 1.276 85 Y CB 0.861 39.309 38.460 -0.020 0.000 1.087 85 Y HN 0.377 nan 8.280 nan 0.000 0.519 86 G N 0.673 109.495 108.800 0.038 0.000 2.175 86 G HA2 -0.265 3.687 3.960 -0.013 0.000 0.244 86 G HA3 -0.265 3.687 3.960 -0.013 0.000 0.244 86 G C 0.179 175.057 174.900 -0.038 0.000 0.982 86 G CA -0.501 44.595 45.100 -0.006 0.000 0.641 86 G HN 0.326 nan 8.290 nan 0.000 0.527 87 R N 0.613 121.103 120.500 -0.018 0.000 2.357 87 R HA 0.518 4.850 4.340 -0.013 0.000 0.296 87 R C 1.057 177.249 176.300 -0.180 0.000 1.052 87 R CA -0.100 55.940 56.100 -0.100 0.000 0.988 87 R CB 0.883 31.163 30.300 -0.034 0.000 1.025 87 R HN 0.301 nan 8.270 nan 0.000 0.469 88 G N 2.601 111.139 108.800 -0.437 0.000 2.414 88 G HA2 0.164 4.116 3.960 -0.013 0.000 0.236 88 G HA3 0.164 4.116 3.960 -0.013 0.000 0.236 88 G C -0.235 174.583 174.900 -0.137 0.000 1.293 88 G CA -0.501 44.325 45.100 -0.457 0.000 0.869 88 G HN 0.394 nan 8.290 nan 0.000 0.556 89 L N 2.025 123.284 121.223 0.059 0.000 2.301 89 L HA 0.633 4.965 4.340 -0.013 0.000 0.278 89 L C 0.421 177.297 176.870 0.010 0.000 1.022 89 L CA -0.391 54.474 54.840 0.042 0.000 0.854 89 L CB 1.039 43.115 42.059 0.029 0.000 1.226 89 L HN 0.706 nan 8.230 nan 0.000 0.429 90 A N 2.439 125.204 122.820 -0.092 0.000 2.593 90 A HA 0.761 5.073 4.320 -0.013 0.000 0.290 90 A C -1.841 175.536 177.584 -0.345 0.000 1.126 90 A CA -0.505 51.371 52.037 -0.268 0.000 0.695 90 A CB 1.106 19.893 19.000 -0.355 0.000 1.290 90 A HN 0.401 nan 8.150 nan 0.000 0.414 91 Y N 0.871 121.143 120.300 -0.047 0.000 2.327 91 Y HA 0.509 5.050 4.550 -0.014 0.000 0.336 91 Y C 0.329 176.108 175.900 -0.203 0.000 1.035 91 Y CA -0.526 57.523 58.100 -0.085 0.000 1.165 91 Y CB 0.843 39.345 38.460 0.070 0.000 1.181 91 Y HN 0.311 nan 8.280 nan 0.000 0.494 92 I N 4.511 124.978 120.570 -0.171 0.000 2.412 92 I HA 0.256 4.418 4.170 -0.013 0.000 0.296 92 I C -0.889 175.051 176.117 -0.294 0.000 0.987 92 I CA -1.353 59.834 61.300 -0.188 0.000 1.180 92 I CB 1.140 39.036 38.000 -0.173 0.000 1.340 92 I HN 0.541 nan 8.210 nan 0.000 0.455 93 Y N 3.567 123.835 120.300 -0.053 0.000 2.341 93 Y HA 0.624 5.167 4.550 -0.012 0.000 0.338 93 Y C 0.324 176.197 175.900 -0.044 0.000 0.965 93 Y CA -0.838 57.242 58.100 -0.034 0.000 1.108 93 Y CB 2.094 40.537 38.460 -0.028 0.000 1.180 93 Y HN 0.633 nan 8.280 nan 0.000 0.458 94 A N 2.658 125.532 122.820 0.090 0.000 2.285 94 A HA 0.470 4.782 4.320 -0.013 0.000 0.310 94 A C -0.378 177.233 177.584 0.046 0.000 1.266 94 A CA -0.736 51.323 52.037 0.037 0.000 0.832 94 A CB 0.114 19.107 19.000 -0.012 0.000 1.163 94 A HN 0.908 nan 8.150 nan 0.000 0.499 95 D N 2.157 122.579 120.400 0.036 0.000 2.692 95 D HA -0.228 4.404 4.640 -0.013 0.000 0.233 95 D C 1.209 177.536 176.300 0.045 0.000 1.172 95 D CA 2.446 56.462 54.000 0.027 0.000 0.636 95 D CB -1.126 39.680 40.800 0.010 0.000 1.028 95 D HN 1.849 nan 8.370 nan 0.000 0.419 96 G N -0.736 108.112 108.800 0.080 0.000 2.176 96 G HA2 -0.361 3.591 3.960 -0.013 0.000 0.253 96 G HA3 -0.361 3.591 3.960 -0.013 0.000 0.253 96 G C 0.300 175.310 174.900 0.184 0.000 0.979 96 G CA 0.627 45.779 45.100 0.087 0.000 0.641 96 G HN 0.468 nan 8.290 nan 0.000 0.530 97 K N 0.291 120.792 120.400 0.168 0.000 2.206 97 K HA 0.621 4.933 4.320 -0.013 0.000 0.264 97 K C 0.383 177.027 176.600 0.074 0.000 0.967 97 K CA -0.658 55.707 56.287 0.130 0.000 0.844 97 K CB 1.479 34.014 32.500 0.059 0.000 1.099 97 K HN 0.202 nan 8.250 nan 0.000 0.441 98 M N 4.783 124.355 119.600 -0.047 0.000 2.251 98 M HA -0.002 4.470 4.480 -0.013 0.000 0.346 98 M C 0.514 176.702 176.300 -0.187 0.000 1.499 98 M CA -0.037 55.023 55.300 -0.399 0.000 1.128 98 M CB 0.686 32.975 32.600 -0.518 0.000 1.809 98 M HN 0.534 nan 8.290 nan 0.000 0.464 99 V N 4.864 124.678 119.914 -0.167 0.000 2.407 99 V HA -0.306 3.806 4.120 -0.013 0.000 0.248 99 V C 1.625 177.703 176.094 -0.027 0.000 1.055 99 V CA 2.164 64.441 62.300 -0.038 0.000 1.049 99 V CB -1.040 30.763 31.823 -0.033 0.000 0.662 99 V HN 0.830 nan 8.190 nan 0.000 0.455 100 N N 0.196 118.849 118.700 -0.079 0.000 2.120 100 N HA -0.180 4.552 4.740 -0.013 0.000 0.188 100 N C 1.892 177.368 175.510 -0.057 0.000 1.024 100 N CA 1.390 54.421 53.050 -0.032 0.000 0.852 100 N CB -0.371 38.142 38.487 0.044 0.000 1.003 100 N HN 0.494 nan 8.380 nan 0.000 0.424 101 E N 0.895 121.030 120.200 -0.110 0.000 2.047 101 E HA -0.045 4.297 4.350 -0.013 0.000 0.191 101 E C 1.811 178.354 176.600 -0.094 0.000 0.987 101 E CA 0.914 57.219 56.400 -0.159 0.000 0.799 101 E CB -0.143 29.406 29.700 -0.250 0.000 0.752 101 E HN 0.293 nan 8.360 nan 0.000 0.449 102 A N 1.602 124.411 122.820 -0.018 0.000 1.892 102 A HA -0.193 4.119 4.320 -0.013 0.000 0.218 102 A C 2.455 180.003 177.584 -0.060 0.000 1.188 102 A CA 1.504 53.585 52.037 0.073 0.000 0.631 102 A CB -0.889 18.271 19.000 0.267 0.000 0.822 102 A HN 0.320 nan 8.150 nan 0.000 0.447 103 L N -0.755 120.415 121.223 -0.089 0.000 2.042 103 L HA -0.185 4.147 4.340 -0.013 0.000 0.210 103 L C 2.534 179.260 176.870 -0.240 0.000 1.076 103 L CA 1.251 55.923 54.840 -0.280 0.000 0.749 103 L CB -0.399 41.580 42.059 -0.134 0.000 0.893 103 L HN 0.283 nan 8.230 nan 0.000 0.432 104 V N -0.665 119.170 119.914 -0.130 0.000 2.379 104 V HA -0.206 3.906 4.120 -0.013 0.000 0.245 104 V C 2.573 178.633 176.094 -0.056 0.000 1.044 104 V CA 1.406 63.663 62.300 -0.072 0.000 1.036 104 V CB -0.472 31.320 31.823 -0.051 0.000 0.664 104 V HN 0.379 nan 8.190 nan 0.000 0.453 105 R N 0.698 121.147 120.500 -0.085 0.000 2.120 105 R HA -0.121 4.211 4.340 -0.013 0.000 0.234 105 R C 2.006 178.267 176.300 -0.066 0.000 1.123 105 R CA 1.455 57.519 56.100 -0.060 0.000 0.975 105 R CB -0.407 29.865 30.300 -0.047 0.000 0.866 105 R HN 0.446 nan 8.270 nan 0.000 0.446 106 Q N -0.502 119.204 119.800 -0.156 0.000 2.365 106 Q HA 0.173 4.505 4.340 -0.013 0.000 0.203 106 Q C 0.521 176.411 176.000 -0.184 0.000 0.929 106 Q CA 0.752 56.434 55.803 -0.201 0.000 0.948 106 Q CB 0.468 28.941 28.738 -0.441 0.000 1.043 106 Q HN 0.587 nan 8.270 nan 0.000 0.505 107 G N 1.404 110.148 108.800 -0.095 0.000 2.249 107 G HA2 -0.263 3.689 3.960 -0.013 0.000 0.273 107 G HA3 -0.263 3.689 3.960 -0.013 0.000 0.273 107 G C 0.458 175.141 174.900 -0.362 0.000 1.036 107 G CA 0.356 45.394 45.100 -0.105 0.000 0.824 107 G HN 0.430 nan 8.290 nan 0.000 0.504 108 L N -0.679 120.345 121.223 -0.331 0.000 2.857 108 L HA 0.653 4.985 4.340 -0.013 0.000 0.249 108 L C 1.053 177.770 176.870 -0.255 0.000 1.172 108 L CA 0.567 55.200 54.840 -0.344 0.000 0.980 108 L CB 0.265 42.099 42.059 -0.374 0.000 1.299 108 L HN 0.609 nan 8.230 nan 0.000 0.535 109 A N -0.378 122.309 122.820 -0.222 0.000 2.604 109 A HA 0.643 4.955 4.320 -0.013 0.000 0.295 109 A C -1.192 176.331 177.584 -0.101 0.000 1.067 109 A CA -0.667 51.277 52.037 -0.155 0.000 0.683 109 A CB 1.516 20.451 19.000 -0.108 0.000 1.281 109 A HN -0.006 nan 8.150 nan 0.000 0.407 110 K N 0.051 120.404 120.400 -0.079 0.000 2.106 110 K HA 0.633 4.945 4.320 -0.013 0.000 0.246 110 K C -0.645 175.963 176.600 0.014 0.000 0.987 110 K CA -0.574 55.731 56.287 0.030 0.000 0.904 110 K CB 1.754 34.257 32.500 0.006 0.000 1.071 110 K HN 0.427 nan 8.250 nan 0.000 0.453 111 V N 2.809 122.753 119.914 0.049 0.000 2.470 111 V HA 0.162 4.274 4.120 -0.013 0.000 0.276 111 V C 0.325 176.401 176.094 -0.030 0.000 1.040 111 V CA -0.544 61.766 62.300 0.017 0.000 1.008 111 V CB 0.716 32.561 31.823 0.036 0.000 0.990 111 V HN 0.899 nan 8.190 nan 0.000 0.477 112 A N 5.338 128.113 122.820 -0.076 0.000 2.492 112 A HA 0.319 4.631 4.320 -0.013 0.000 0.236 112 A C -0.189 177.306 177.584 -0.148 0.000 1.078 112 A CA -0.135 51.790 52.037 -0.187 0.000 0.773 112 A CB -0.123 18.812 19.000 -0.107 0.000 1.023 112 A HN 0.760 nan 8.150 nan 0.000 0.504 113 Y N 0.409 120.672 120.300 -0.062 0.000 2.620 113 Y HA 0.310 4.852 4.550 -0.014 0.000 0.330 113 Y C 0.430 176.111 175.900 -0.365 0.000 1.186 113 Y CA -0.438 57.544 58.100 -0.197 0.000 1.467 113 Y CB 0.115 38.441 38.460 -0.225 0.000 1.262 113 Y HN 0.259 nan 8.280 nan 0.000 0.550 114 V N 4.771 124.559 119.914 -0.210 0.000 2.394 114 V HA 0.177 4.289 4.120 -0.013 0.000 0.282 114 V C -0.741 175.180 176.094 -0.289 0.000 1.031 114 V CA -1.088 61.108 62.300 -0.174 0.000 0.881 114 V CB 0.433 32.238 31.823 -0.029 0.000 0.982 114 V HN 0.551 nan 8.190 nan 0.000 0.451 115 Y N 4.205 124.553 120.300 0.080 0.000 2.417 115 Y HA 0.407 4.948 4.550 -0.014 0.000 0.336 115 Y C 0.887 176.820 175.900 0.055 0.000 0.961 115 Y CA -0.905 57.233 58.100 0.064 0.000 1.215 115 Y CB 0.843 39.338 38.460 0.058 0.000 1.120 115 Y HN 0.509 nan 8.280 nan 0.000 0.499 116 K N 4.372 124.863 120.400 0.153 0.000 2.380 116 K HA 0.087 4.399 4.320 -0.013 0.000 0.267 116 K C -1.920 174.751 176.600 0.118 0.000 0.990 116 K CA -1.295 55.060 56.287 0.113 0.000 0.946 116 K CB 0.468 33.015 32.500 0.078 0.000 0.937 116 K HN 0.379 nan 8.250 nan 0.000 0.491 117 P HA 0.073 nan 4.420 nan 0.000 0.254 117 P C -0.716 176.641 177.300 0.095 0.000 1.494 117 P CA -0.042 63.108 63.100 0.082 0.000 0.961 117 P CB 0.123 31.862 31.700 0.065 0.000 1.493 118 N N 2.590 121.358 118.700 0.115 0.000 3.124 118 N HA 0.044 4.776 4.740 -0.013 0.000 0.284 118 N C 0.267 175.863 175.510 0.143 0.000 1.209 118 N CA 0.111 53.233 53.050 0.120 0.000 1.149 118 N CB -0.520 38.029 38.487 0.104 0.000 1.434 118 N HN 0.279 nan 8.380 nan 0.000 0.529 119 N N -2.267 116.518 118.700 0.141 0.000 2.162 119 N HA 0.019 4.751 4.740 -0.013 0.000 0.232 119 N C 0.670 176.245 175.510 0.108 0.000 1.361 119 N CA -0.266 52.868 53.050 0.140 0.000 0.786 119 N CB -0.332 38.214 38.487 0.099 0.000 1.290 119 N HN -0.156 nan 8.380 nan 0.000 0.505 120 T N -0.009 114.586 114.554 0.068 0.000 2.653 120 T HA -0.168 4.174 4.350 -0.013 0.000 0.268 120 T C 0.617 175.258 174.700 -0.099 0.000 1.035 120 T CA 1.618 63.672 62.100 -0.077 0.000 1.154 120 T CB -0.344 68.392 68.868 -0.219 0.000 0.862 120 T HN 0.413 nan 8.240 nan 0.000 0.441 121 H N 0.595 119.662 119.070 -0.005 0.000 2.538 121 H HA 0.287 4.835 4.556 -0.014 0.000 0.286 121 H C 1.909 177.265 175.328 0.047 0.000 1.035 121 H CA -0.114 55.896 56.048 -0.064 0.000 1.169 121 H CB -0.197 29.353 29.762 -0.353 0.000 1.417 121 H HN 0.574 nan 8.280 nan 0.000 0.567 122 E N 0.864 121.163 120.200 0.166 0.000 2.085 122 E HA -0.200 4.142 4.350 -0.013 0.000 0.194 122 E C 1.264 177.928 176.600 0.106 0.000 0.994 122 E CA 1.000 57.477 56.400 0.130 0.000 0.801 122 E CB 0.477 30.235 29.700 0.098 0.000 0.743 122 E HN 0.261 nan 8.360 nan 0.000 0.453 123 Q N -0.265 119.601 119.800 0.110 0.000 2.079 123 Q HA -0.170 4.162 4.340 -0.013 0.000 0.200 123 Q C 2.094 178.172 176.000 0.130 0.000 0.974 123 Q CA 1.452 57.311 55.803 0.093 0.000 0.840 123 Q CB -0.782 28.002 28.738 0.076 0.000 0.898 123 Q HN 0.459 nan 8.270 nan 0.000 0.430 124 H N 1.004 120.091 119.070 0.028 0.000 2.319 124 H HA -0.038 4.511 4.556 -0.012 0.000 0.299 124 H C 1.914 177.239 175.328 -0.005 0.000 1.092 124 H CA 1.509 57.557 56.048 -0.000 0.000 1.302 124 H CB -0.278 29.468 29.762 -0.028 0.000 1.373 124 H HN 0.128 nan 8.280 nan 0.000 0.497 125 L N -0.438 120.744 121.223 -0.067 0.000 2.093 125 L HA -0.086 4.246 4.340 -0.013 0.000 0.208 125 L C 2.798 179.634 176.870 -0.057 0.000 1.085 125 L CA 1.131 55.888 54.840 -0.138 0.000 0.755 125 L CB -0.362 41.668 42.059 -0.048 0.000 0.904 125 L HN 0.188 nan 8.230 nan 0.000 0.435 126 R N 0.098 120.597 120.500 -0.001 0.000 2.120 126 R HA -0.134 4.198 4.340 -0.013 0.000 0.234 126 R C 2.364 178.650 176.300 -0.024 0.000 1.123 126 R CA 1.047 57.144 56.100 -0.005 0.000 0.975 126 R CB -0.044 30.262 30.300 0.010 0.000 0.866 126 R HN 0.254 nan 8.270 nan 0.000 0.446 127 K N -0.204 120.195 120.400 -0.001 0.000 2.026 127 K HA -0.083 4.229 4.320 -0.013 0.000 0.208 127 K C 2.047 178.630 176.600 -0.028 0.000 1.048 127 K CA 1.683 57.973 56.287 0.005 0.000 0.929 127 K CB 0.016 32.562 32.500 0.075 0.000 0.713 127 K HN 0.070 nan 8.250 nan 0.000 0.439 128 S N 0.763 116.427 115.700 -0.059 0.000 2.402 128 S HA -0.138 4.324 4.470 -0.013 0.000 0.229 128 S C 1.777 176.337 174.600 -0.067 0.000 1.021 128 S CA 0.976 59.130 58.200 -0.078 0.000 0.974 128 S CB -0.039 63.074 63.200 -0.145 0.000 0.800 128 S HN 0.379 nan 8.310 nan 0.000 0.484 129 E N 1.278 121.440 120.200 -0.062 0.000 2.152 129 E HA -0.067 4.275 4.350 -0.013 0.000 0.192 129 E C 2.057 178.541 176.600 -0.194 0.000 0.983 129 E CA 0.812 57.181 56.400 -0.052 0.000 0.818 129 E CB -0.179 29.523 29.700 0.003 0.000 0.758 129 E HN 0.478 nan 8.360 nan 0.000 0.467 130 A N 0.688 123.403 122.820 -0.175 0.000 1.969 130 A HA -0.210 4.102 4.320 -0.013 0.000 0.218 130 A C 2.092 179.553 177.584 -0.205 0.000 1.169 130 A CA 1.511 53.414 52.037 -0.223 0.000 0.635 130 A CB -0.417 18.498 19.000 -0.143 0.000 0.810 130 A HN 0.230 nan 8.150 nan 0.000 0.445 131 Q N -0.147 119.574 119.800 -0.133 0.000 2.016 131 Q HA 0.033 4.365 4.340 -0.013 0.000 0.200 131 Q C 2.183 178.120 176.000 -0.105 0.000 0.978 131 Q CA 2.101 57.846 55.803 -0.096 0.000 0.833 131 Q CB -0.724 27.982 28.738 -0.053 0.000 0.895 131 Q HN 0.528 nan 8.270 nan 0.000 0.427 132 A N 0.920 123.686 122.820 -0.090 0.000 1.917 132 A HA -0.268 4.044 4.320 -0.013 0.000 0.219 132 A C 1.934 179.441 177.584 -0.129 0.000 1.182 132 A CA 2.036 54.058 52.037 -0.025 0.000 0.633 132 A CB -0.548 18.516 19.000 0.106 0.000 0.819 132 A HN 0.424 nan 8.150 nan 0.000 0.448 133 K N -0.383 119.694 120.400 -0.537 0.000 2.057 133 K HA -0.135 4.177 4.320 -0.013 0.000 0.206 133 K C 2.144 178.568 176.600 -0.294 0.000 1.050 133 K CA 1.207 57.039 56.287 -0.758 0.000 0.935 133 K CB -0.236 31.558 32.500 -1.176 0.000 0.715 133 K HN 0.425 nan 8.250 nan 0.000 0.439 134 K N 2.188 122.450 120.400 -0.231 0.000 2.103 134 K HA -0.184 4.128 4.320 -0.013 0.000 0.207 134 K C 1.182 177.739 176.600 -0.071 0.000 1.048 134 K CA 1.603 57.813 56.287 -0.128 0.000 0.930 134 K CB 0.073 32.510 32.500 -0.105 0.000 0.716 134 K HN 0.239 nan 8.250 nan 0.000 0.444 135 E N 0.561 120.727 120.200 -0.056 0.000 2.489 135 E HA 0.015 4.357 4.350 -0.013 0.000 0.193 135 E C -0.440 176.170 176.600 0.017 0.000 1.057 135 E CA -0.093 56.299 56.400 -0.014 0.000 0.866 135 E CB 0.159 29.855 29.700 -0.007 0.000 0.916 135 E HN 0.193 nan 8.360 nan 0.000 0.500 136 K N 0.842 121.260 120.400 0.030 0.000 3.077 136 K HA -0.199 4.113 4.320 -0.013 0.000 0.264 136 K C -0.585 176.083 176.600 0.112 0.000 1.008 136 K CA 0.253 56.598 56.287 0.097 0.000 0.740 136 K CB -1.563 30.974 32.500 0.061 0.000 1.273 136 K HN 0.254 nan 8.250 nan 0.000 0.477 137 L N 0.990 122.293 121.223 0.132 0.000 2.326 137 L HA 0.100 4.432 4.340 -0.013 0.000 0.278 137 L C 1.508 178.339 176.870 -0.064 0.000 1.092 137 L CA 0.002 54.871 54.840 0.049 0.000 0.810 137 L CB 0.766 42.849 42.059 0.039 0.000 1.153 137 L HN 0.388 nan 8.230 nan 0.000 0.439 138 N N 1.465 120.051 118.700 -0.190 0.000 1.537 138 N HA -0.376 4.356 4.740 -0.013 0.000 0.143 138 N C 1.223 176.230 175.510 -0.838 0.000 0.407 138 N CA 2.119 54.828 53.050 -0.569 0.000 1.184 138 N CB -0.674 37.382 38.487 -0.718 0.000 1.383 138 N HN 0.504 nan 8.380 nan 0.000 0.425 139 I N -0.307 119.591 120.570 -1.120 0.000 2.182 139 I HA -0.261 3.901 4.170 -0.013 0.000 0.248 139 I C 1.683 177.404 176.117 -0.660 0.000 1.073 139 I CA 1.525 62.255 61.300 -0.949 0.000 1.335 139 I CB -1.025 36.227 38.000 -1.248 0.000 1.031 139 I HN 0.442 nan 8.210 nan 0.000 0.420 140 W N 0.329 121.519 121.300 -0.183 0.000 3.345 140 W HA 0.197 4.851 4.660 -0.010 0.000 0.282 140 W C 1.709 178.191 176.519 -0.061 0.000 1.302 140 W CA -0.034 57.253 57.345 -0.098 0.000 1.724 140 W CB -0.302 29.102 29.460 -0.094 0.000 1.104 140 W HN -0.006 nan 8.180 nan 0.000 0.694 141 S N 0.000 115.749 115.700 0.082 0.000 2.498 141 S HA 0.000 4.462 4.470 -0.013 0.000 0.327 141 S CA 0.000 58.252 58.200 0.087 0.000 1.107 141 S CB 0.000 63.245 63.200 0.076 0.000 0.593 141 S HN 0.000 nan 8.310 nan 0.000 0.517