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 1wro_1_A DATA FIRST_RESID 2 DATA SEQUENCE TLHKERRIGR LSVLLLLNEA EESTQVEELE RDGWKVCLGK VGSMDAHKVI DATA SEQUENCE AAIETASKKS GVIQSEGYRE SHALYHATME ALHGVTRGEM LLGSLLRTVG DATA SEQUENCE LRFAVLRGNP YESEAEGDWI AVSLYGTIGA PIKGLEHETF GVGINHI 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.760 174.700 0.100 0.000 1.109 2 T CA 0.000 62.186 62.100 0.144 0.000 1.349 2 T CB 0.000 68.919 68.868 0.085 0.000 0.612 3 L N 2.865 124.044 121.223 -0.073 0.000 2.490 3 L HA 0.255 4.596 4.340 0.001 0.000 0.274 3 L C 0.788 177.602 176.870 -0.093 0.000 1.201 3 L CA -0.295 54.384 54.840 -0.269 0.000 0.869 3 L CB 0.118 42.000 42.059 -0.295 0.000 1.123 3 L HN 0.663 nan 8.230 nan 0.000 0.484 4 H N 2.516 121.501 119.070 -0.142 0.000 2.864 4 H HA 0.152 4.709 4.556 0.001 0.000 0.281 4 H C 1.036 176.341 175.328 -0.039 0.000 1.093 4 H CA 0.502 56.519 56.048 -0.053 0.000 1.453 4 H CB 1.108 30.859 29.762 -0.019 0.000 1.462 4 H HN 0.663 nan 8.280 nan 0.000 0.480 5 K N 3.702 123.956 120.400 -0.242 0.000 2.184 5 K HA -0.231 4.090 4.320 0.001 0.000 0.210 5 K C 1.358 177.944 176.600 -0.023 0.000 1.048 5 K CA 2.245 58.448 56.287 -0.140 0.000 0.931 5 K CB -0.439 31.954 32.500 -0.178 0.000 0.718 5 K HN 0.761 nan 8.250 nan 0.000 0.465 6 E N -0.803 119.452 120.200 0.091 0.000 2.479 6 E HA 0.065 4.416 4.350 0.001 0.000 0.193 6 E C 0.474 177.243 176.600 0.281 0.000 1.049 6 E CA 0.257 56.782 56.400 0.208 0.000 0.870 6 E CB 0.582 30.441 29.700 0.266 0.000 0.944 6 E HN 0.691 nan 8.360 nan 0.000 0.492 7 R N 0.552 121.238 120.500 0.310 0.000 2.734 7 R HA 0.276 4.617 4.340 0.001 0.000 0.395 7 R C -0.096 176.352 176.300 0.247 0.000 1.096 7 R CA -0.235 56.120 56.100 0.425 0.000 1.071 7 R CB 0.580 31.131 30.300 0.419 0.000 1.348 7 R HN -0.197 nan 8.270 nan 0.000 0.600 8 R N 1.316 121.846 120.500 0.050 0.000 2.609 8 R HA 0.108 4.449 4.340 0.001 0.000 0.271 8 R C 1.321 177.523 176.300 -0.162 0.000 1.403 8 R CA -0.061 55.996 56.100 -0.071 0.000 1.138 8 R CB 0.082 30.334 30.300 -0.081 0.000 1.142 8 R HN 0.339 nan 8.270 nan 0.000 0.559 9 I N 1.691 122.138 120.570 -0.205 0.000 2.236 9 I HA -0.296 3.874 4.170 0.001 0.000 0.249 9 I C 1.867 177.831 176.117 -0.254 0.000 1.102 9 I CA 1.924 62.981 61.300 -0.405 0.000 1.365 9 I CB 0.012 37.891 38.000 -0.202 0.000 1.051 9 I HN 0.708 nan 8.210 nan 0.000 0.420 10 G N 0.192 108.907 108.800 -0.140 0.000 2.434 10 G HA2 -0.284 3.677 3.960 0.001 0.000 0.214 10 G HA3 -0.284 3.677 3.960 0.001 0.000 0.214 10 G C 1.704 176.547 174.900 -0.096 0.000 1.202 10 G CA 0.790 45.839 45.100 -0.085 0.000 0.788 10 G HN 0.381 nan 8.290 nan 0.000 0.539 11 R N 0.043 120.481 120.500 -0.103 0.000 2.103 11 R HA -0.028 4.313 4.340 0.001 0.000 0.242 11 R C 2.589 178.822 176.300 -0.111 0.000 1.142 11 R CA 1.341 57.385 56.100 -0.094 0.000 0.960 11 R CB -0.410 29.838 30.300 -0.087 0.000 0.858 11 R HN 0.393 nan 8.270 nan 0.000 0.439 12 L N 0.523 121.647 121.223 -0.166 0.000 2.017 12 L HA -0.187 4.154 4.340 0.001 0.000 0.208 12 L C 2.755 179.520 176.870 -0.175 0.000 1.073 12 L CA 1.798 56.518 54.840 -0.200 0.000 0.745 12 L CB -0.756 41.090 42.059 -0.356 0.000 0.894 12 L HN 0.416 nan 8.230 nan 0.000 0.432 13 S N -0.607 114.984 115.700 -0.183 0.000 2.400 13 S HA -0.137 4.334 4.470 0.001 0.000 0.232 13 S C 1.886 176.458 174.600 -0.046 0.000 1.025 13 S CA 1.275 59.408 58.200 -0.110 0.000 0.993 13 S CB -0.763 62.389 63.200 -0.080 0.000 0.808 13 S HN 0.180 nan 8.310 nan 0.000 0.478 14 V N 2.189 122.082 119.914 -0.034 0.000 2.283 14 V HA -0.063 4.057 4.120 0.001 0.000 0.243 14 V C 2.607 178.685 176.094 -0.026 0.000 1.039 14 V CA 1.755 64.060 62.300 0.007 0.000 1.016 14 V CB -0.893 30.939 31.823 0.014 0.000 0.650 14 V HN 0.455 nan 8.190 nan 0.000 0.449 15 L N -0.431 120.761 121.223 -0.052 0.000 2.081 15 L HA -0.229 4.111 4.340 0.001 0.000 0.212 15 L C 2.474 179.311 176.870 -0.056 0.000 1.080 15 L CA 1.450 56.256 54.840 -0.058 0.000 0.754 15 L CB -0.669 41.353 42.059 -0.062 0.000 0.893 15 L HN 0.368 nan 8.230 nan 0.000 0.433 16 L N -0.753 120.435 121.223 -0.059 0.000 2.141 16 L HA -0.171 4.170 4.340 0.001 0.000 0.209 16 L C 2.178 179.023 176.870 -0.042 0.000 1.094 16 L CA 1.566 56.375 54.840 -0.052 0.000 0.763 16 L CB -0.318 41.704 42.059 -0.061 0.000 0.908 16 L HN 0.082 nan 8.230 nan 0.000 0.437 17 L N -1.118 120.085 121.223 -0.034 0.000 2.131 17 L HA -0.037 4.303 4.340 0.001 0.000 0.206 17 L C 2.176 179.004 176.870 -0.070 0.000 1.087 17 L CA 1.553 56.378 54.840 -0.025 0.000 0.767 17 L CB -0.392 41.679 42.059 0.020 0.000 0.917 17 L HN 0.245 nan 8.230 nan 0.000 0.441 18 L N -0.995 120.159 121.223 -0.114 0.000 2.240 18 L HA -0.028 4.312 4.340 0.001 0.000 0.211 18 L C 0.404 177.212 176.870 -0.104 0.000 1.106 18 L CA 0.123 54.851 54.840 -0.187 0.000 0.793 18 L CB -0.388 41.565 42.059 -0.176 0.000 0.927 18 L HN 0.219 nan 8.230 nan 0.000 0.446 19 N N 0.950 119.610 118.700 -0.065 0.000 2.422 19 N HA 0.049 4.789 4.740 0.001 0.000 0.264 19 N C 0.375 175.867 175.510 -0.030 0.000 1.063 19 N CA 0.090 53.115 53.050 -0.043 0.000 0.959 19 N CB 1.671 40.136 38.487 -0.037 0.000 1.087 19 N HN 0.220 nan 8.380 nan 0.000 0.483 20 E N 1.451 121.639 120.200 -0.020 0.000 2.216 20 E HA 0.040 4.391 4.350 0.001 0.000 0.192 20 E C 1.688 178.281 176.600 -0.012 0.000 0.973 20 E CA 0.216 56.608 56.400 -0.013 0.000 0.851 20 E CB 0.190 29.888 29.700 -0.003 0.000 0.804 20 E HN 0.646 nan 8.360 nan 0.000 0.477 21 A N 1.772 124.585 122.820 -0.011 0.000 1.841 21 A HA -0.149 4.172 4.320 0.001 0.000 0.216 21 A C 1.588 179.166 177.584 -0.010 0.000 1.199 21 A CA 1.915 53.947 52.037 -0.009 0.000 0.621 21 A CB -1.009 17.986 19.000 -0.008 0.000 0.835 21 A HN 0.318 nan 8.150 nan 0.000 0.445 22 E N -1.477 118.717 120.200 -0.011 0.000 2.249 22 E HA 0.519 4.870 4.350 0.001 0.000 0.280 22 E C 0.243 176.835 176.600 -0.013 0.000 1.016 22 E CA 0.552 56.946 56.400 -0.010 0.000 0.830 22 E CB 0.455 30.151 29.700 -0.008 0.000 1.081 22 E HN 0.827 nan 8.360 nan 0.000 0.395 23 E N 0.020 120.213 120.200 -0.012 0.000 2.713 23 E HA 0.368 4.719 4.350 0.001 0.000 0.201 23 E C 2.174 178.768 176.600 -0.010 0.000 0.935 23 E CA 1.220 57.611 56.400 -0.016 0.000 1.273 23 E CB -0.504 29.185 29.700 -0.018 0.000 1.221 23 E HN 0.957 nan 8.360 nan 0.000 0.547 24 S N 0.365 116.062 115.700 -0.005 0.000 2.486 24 S HA 0.114 4.585 4.470 0.001 0.000 0.220 24 S C 2.268 176.872 174.600 0.007 0.000 1.011 24 S CA 1.677 59.879 58.200 0.002 0.000 0.921 24 S CB -0.266 62.935 63.200 0.003 0.000 0.785 24 S HN 0.296 nan 8.310 nan 0.000 0.517 25 T N 1.872 116.429 114.554 0.004 0.000 2.867 25 T HA -0.099 4.252 4.350 0.001 0.000 0.268 25 T C 1.901 176.607 174.700 0.011 0.000 1.057 25 T CA 1.452 63.556 62.100 0.008 0.000 1.136 25 T CB -0.134 68.736 68.868 0.004 0.000 0.874 25 T HN 0.623 nan 8.240 nan 0.000 0.466 26 Q N -0.002 119.802 119.800 0.005 0.000 2.250 26 Q HA 0.097 4.438 4.340 0.001 0.000 0.200 26 Q C 2.501 178.510 176.000 0.014 0.000 0.941 26 Q CA 0.480 56.286 55.803 0.005 0.000 0.872 26 Q CB -0.046 28.686 28.738 -0.010 0.000 0.965 26 Q HN 0.305 nan 8.270 nan 0.000 0.480 27 V N 1.249 121.172 119.914 0.015 0.000 2.307 27 V HA -0.246 3.875 4.120 0.001 0.000 0.245 27 V C 2.018 178.140 176.094 0.047 0.000 1.045 27 V CA 1.840 64.157 62.300 0.028 0.000 1.024 27 V CB -0.394 31.442 31.823 0.021 0.000 0.651 27 V HN 0.338 nan 8.190 nan 0.000 0.449 28 E N -0.022 120.201 120.200 0.038 0.000 2.038 28 E HA -0.261 4.089 4.350 0.001 0.000 0.195 28 E C 2.286 178.919 176.600 0.055 0.000 1.000 28 E CA 1.731 58.157 56.400 0.043 0.000 0.803 28 E CB -0.129 29.589 29.700 0.030 0.000 0.750 28 E HN 0.679 nan 8.360 nan 0.000 0.448 29 E N 0.439 120.669 120.200 0.051 0.000 2.070 29 E HA -0.229 4.122 4.350 0.001 0.000 0.197 29 E C 2.263 178.925 176.600 0.103 0.000 1.004 29 E CA 1.027 57.465 56.400 0.062 0.000 0.805 29 E CB -0.153 29.576 29.700 0.049 0.000 0.744 29 E HN 0.273 nan 8.360 nan 0.000 0.451 30 L N 0.865 122.159 121.223 0.118 0.000 2.093 30 L HA -0.178 4.163 4.340 0.001 0.000 0.208 30 L C 2.377 179.403 176.870 0.260 0.000 1.085 30 L CA 1.090 56.062 54.840 0.220 0.000 0.755 30 L CB -0.322 41.816 42.059 0.132 0.000 0.904 30 L HN 0.153 nan 8.230 nan 0.000 0.435 31 E N 0.082 120.378 120.200 0.161 0.000 2.077 31 E HA -0.210 4.141 4.350 0.001 0.000 0.193 31 E C 2.200 178.854 176.600 0.089 0.000 0.989 31 E CA 0.943 57.421 56.400 0.130 0.000 0.800 31 E CB -0.055 29.698 29.700 0.088 0.000 0.746 31 E HN 0.441 nan 8.360 nan 0.000 0.452 32 R N 0.691 121.236 120.500 0.075 0.000 2.285 32 R HA -0.084 4.257 4.340 0.001 0.000 0.213 32 R C 0.730 177.052 176.300 0.037 0.000 1.068 32 R CA 0.853 56.980 56.100 0.046 0.000 1.004 32 R CB 0.038 30.362 30.300 0.041 0.000 0.873 32 R HN 0.088 nan 8.270 nan 0.000 0.467 33 D N -1.236 119.206 120.400 0.069 0.000 2.340 33 D HA 0.135 4.776 4.640 0.001 0.000 0.217 33 D C 0.941 177.170 176.300 -0.118 0.000 1.081 33 D CA 0.663 54.683 54.000 0.033 0.000 0.842 33 D CB 1.001 41.896 40.800 0.158 0.000 0.934 33 D HN 0.328 nan 8.370 nan 0.000 0.511 34 G N -0.231 108.511 108.800 -0.096 0.000 2.232 34 G HA2 -0.240 3.721 3.960 0.001 0.000 0.226 34 G HA3 -0.240 3.721 3.960 0.001 0.000 0.226 34 G C -0.068 174.712 174.900 -0.199 0.000 0.996 34 G CA -0.553 44.427 45.100 -0.201 0.000 0.626 34 G HN 0.216 nan 8.290 nan 0.000 0.509 35 W N 2.523 123.839 121.300 0.027 0.000 2.216 35 W HA 0.628 5.289 4.660 0.001 0.000 0.326 35 W C 0.667 177.209 176.519 0.039 0.000 1.319 35 W CA -0.548 56.819 57.345 0.037 0.000 1.213 35 W CB 0.677 30.158 29.460 0.036 0.000 1.171 35 W HN -0.194 nan 8.180 nan 0.000 0.557 36 K N 2.725 123.315 120.400 0.317 0.000 2.201 36 K HA 0.493 4.814 4.320 0.001 0.000 0.278 36 K C -0.632 176.091 176.600 0.205 0.000 1.027 36 K CA -0.627 55.780 56.287 0.201 0.000 0.909 36 K CB 1.376 33.972 32.500 0.160 0.000 1.062 36 K HN 0.261 nan 8.250 nan 0.000 0.465 37 V N 1.608 121.610 119.914 0.147 0.000 2.876 37 V HA 0.432 4.553 4.120 0.001 0.000 0.312 37 V C -0.589 175.562 176.094 0.095 0.000 1.085 37 V CA -0.997 61.372 62.300 0.114 0.000 0.945 37 V CB 2.238 34.116 31.823 0.091 0.000 1.017 37 V HN 0.935 nan 8.190 nan 0.000 0.428 38 C N 5.167 124.525 119.300 0.097 0.000 2.783 38 C HA 0.827 5.288 4.460 0.001 0.000 0.312 38 C C -1.341 173.703 174.990 0.091 0.000 1.182 38 C CA -0.340 58.746 59.018 0.112 0.000 1.432 38 C CB 0.643 28.483 27.740 0.167 0.000 1.933 38 C HN 0.920 nan 8.230 nan 0.000 0.473 39 L N 4.853 126.081 121.223 0.009 0.000 2.431 39 L HA 0.848 5.188 4.340 0.001 0.000 0.266 39 L C 0.316 176.928 176.870 -0.431 0.000 0.978 39 L CA -0.093 54.642 54.840 -0.174 0.000 0.822 39 L CB 2.222 44.202 42.059 -0.132 0.000 1.310 39 L HN 0.962 nan 8.230 nan 0.000 0.409 40 G N 1.831 109.955 108.800 -1.127 0.000 2.649 40 G HA2 0.601 4.562 3.960 0.001 0.000 0.290 40 G HA3 0.601 4.562 3.960 0.001 0.000 0.290 40 G C -1.981 172.246 174.900 -1.122 0.000 1.426 40 G CA -0.537 43.781 45.100 -1.303 0.000 0.794 40 G HN 0.385 nan 8.290 nan 0.000 0.483 41 K N -0.828 119.287 120.400 -0.474 0.000 2.464 41 K HA 0.716 5.037 4.320 0.001 0.000 0.253 41 K C -1.788 174.840 176.600 0.047 0.000 0.933 41 K CA -0.921 55.264 56.287 -0.171 0.000 0.801 41 K CB 3.098 35.526 32.500 -0.119 0.000 1.271 41 K HN 0.480 nan 8.250 nan 0.000 0.430 42 V N 0.849 120.819 119.914 0.092 0.000 2.817 42 V HA 0.674 4.795 4.120 0.001 0.000 0.303 42 V C -1.292 174.814 176.094 0.020 0.000 1.151 42 V CA -0.278 62.078 62.300 0.093 0.000 0.929 42 V CB 1.920 33.839 31.823 0.160 0.000 1.030 42 V HN 0.870 nan 8.190 nan 0.000 0.427 43 G N 3.320 112.116 108.800 -0.006 0.000 2.544 43 G HA2 0.716 4.677 3.960 0.001 0.000 0.313 43 G HA3 0.716 4.677 3.960 0.001 0.000 0.313 43 G C -0.800 174.075 174.900 -0.042 0.000 1.316 43 G CA 0.081 45.161 45.100 -0.033 0.000 0.944 43 G HN 1.198 nan 8.290 nan 0.000 0.489 44 S N 1.271 116.936 115.700 -0.058 0.000 2.627 44 S HA 0.484 4.955 4.470 0.001 0.000 0.268 44 S C 0.196 174.747 174.600 -0.081 0.000 1.130 44 S CA -0.421 57.735 58.200 -0.074 0.000 0.819 44 S CB 1.104 64.244 63.200 -0.100 0.000 1.100 44 S HN 0.927 nan 8.310 nan 0.000 0.465 45 M N 0.636 120.185 119.600 -0.085 0.000 2.416 45 M HA 0.521 5.002 4.480 0.001 0.000 0.337 45 M C -1.139 175.108 176.300 -0.089 0.000 1.074 45 M CA -0.326 54.930 55.300 -0.073 0.000 0.968 45 M CB 0.201 32.771 32.600 -0.050 0.000 1.472 45 M HN 0.232 nan 8.290 nan 0.000 0.539 46 D N 1.887 122.192 120.400 -0.158 0.000 2.492 46 D HA 0.486 5.127 4.640 0.001 0.000 0.248 46 D C 0.624 176.730 176.300 -0.323 0.000 1.101 46 D CA -0.103 53.734 54.000 -0.272 0.000 0.840 46 D CB 2.437 42.921 40.800 -0.527 0.000 1.209 46 D HN 0.214 nan 8.370 nan 0.000 0.524 47 A N 2.528 125.236 122.820 -0.187 0.000 1.930 47 A HA -0.228 4.093 4.320 0.001 0.000 0.217 47 A C 1.637 179.139 177.584 -0.137 0.000 1.175 47 A CA 1.517 53.475 52.037 -0.132 0.000 0.627 47 A CB -0.891 18.074 19.000 -0.058 0.000 0.815 47 A HN 0.773 nan 8.150 nan 0.000 0.443 48 H N -1.103 117.950 119.070 -0.029 0.000 2.489 48 H HA 0.070 4.627 4.556 0.001 0.000 0.293 48 H C 1.684 176.999 175.328 -0.021 0.000 1.066 48 H CA 1.586 57.624 56.048 -0.017 0.000 1.305 48 H CB -0.198 29.563 29.762 -0.002 0.000 1.386 48 H HN 0.441 nan 8.280 nan 0.000 0.551 49 K N 0.425 120.603 120.400 -0.370 0.000 2.186 49 K HA 0.027 4.348 4.320 0.001 0.000 0.202 49 K C 2.023 178.556 176.600 -0.113 0.000 1.052 49 K CA 0.896 57.077 56.287 -0.176 0.000 0.965 49 K CB 0.263 32.624 32.500 -0.233 0.000 0.746 49 K HN 0.162 nan 8.250 nan 0.000 0.457 50 V N 1.637 121.465 119.914 -0.143 0.000 2.427 50 V HA -0.209 3.912 4.120 0.001 0.000 0.248 50 V C 2.053 178.049 176.094 -0.164 0.000 1.051 50 V CA 1.502 63.727 62.300 -0.126 0.000 1.048 50 V CB -0.347 31.403 31.823 -0.122 0.000 0.666 50 V HN 0.247 nan 8.190 nan 0.000 0.456 51 I N 0.438 120.931 120.570 -0.129 0.000 2.233 51 I HA -0.144 4.027 4.170 0.001 0.000 0.243 51 I C 2.667 178.732 176.117 -0.087 0.000 1.093 51 I CA 1.355 62.580 61.300 -0.124 0.000 1.380 51 I CB -0.579 37.387 38.000 -0.057 0.000 1.067 51 I HN 0.248 nan 8.210 nan 0.000 0.413 52 A N 0.770 123.574 122.820 -0.027 0.000 1.933 52 A HA -0.154 4.167 4.320 0.001 0.000 0.218 52 A C 2.507 180.076 177.584 -0.026 0.000 1.175 52 A CA 1.873 53.911 52.037 0.002 0.000 0.628 52 A CB -0.786 18.241 19.000 0.045 0.000 0.814 52 A HN 0.432 nan 8.150 nan 0.000 0.444 53 A N -0.078 122.711 122.820 -0.052 0.000 1.898 53 A HA -0.028 4.293 4.320 0.001 0.000 0.216 53 A C 2.092 179.602 177.584 -0.123 0.000 1.181 53 A CA 1.403 53.428 52.037 -0.020 0.000 0.620 53 A CB -0.552 18.477 19.000 0.048 0.000 0.819 53 A HN 0.487 nan 8.150 nan 0.000 0.442 54 I N -0.567 119.767 120.570 -0.393 0.000 2.286 54 I HA -0.239 3.932 4.170 0.001 0.000 0.248 54 I C 2.569 178.551 176.117 -0.226 0.000 1.115 54 I CA 1.753 62.679 61.300 -0.623 0.000 1.392 54 I CB -0.268 37.309 38.000 -0.705 0.000 1.065 54 I HN 0.570 nan 8.210 nan 0.000 0.418 55 E N 0.738 120.866 120.200 -0.120 0.000 2.028 55 E HA -0.182 4.169 4.350 0.001 0.000 0.190 55 E C 2.092 178.697 176.600 0.008 0.000 0.984 55 E CA 1.684 58.066 56.400 -0.030 0.000 0.800 55 E CB 0.066 29.771 29.700 0.009 0.000 0.758 55 E HN 0.305 nan 8.360 nan 0.000 0.448 56 T N 0.693 115.257 114.554 0.016 0.000 2.720 56 T HA -0.152 4.199 4.350 0.001 0.000 0.268 56 T C 1.796 176.535 174.700 0.065 0.000 1.037 56 T CA 1.402 63.527 62.100 0.042 0.000 1.144 56 T CB -0.284 68.611 68.868 0.045 0.000 0.864 56 T HN 0.345 nan 8.240 nan 0.000 0.444 57 A N 0.869 123.746 122.820 0.095 0.000 1.969 57 A HA -0.032 4.289 4.320 0.001 0.000 0.218 57 A C 2.580 180.239 177.584 0.126 0.000 1.169 57 A CA 1.702 53.831 52.037 0.153 0.000 0.635 57 A CB -0.598 18.599 19.000 0.328 0.000 0.810 57 A HN 0.439 nan 8.150 nan 0.000 0.445 58 S N -0.306 115.450 115.700 0.092 0.000 2.387 58 S HA -0.081 4.389 4.470 0.001 0.000 0.226 58 S C 1.886 176.526 174.600 0.068 0.000 1.026 58 S CA 1.371 59.619 58.200 0.081 0.000 0.972 58 S CB -0.142 63.089 63.200 0.051 0.000 0.814 58 S HN 0.618 nan 8.310 nan 0.000 0.477 59 K N 1.171 121.605 120.400 0.057 0.000 2.228 59 K HA 0.015 4.335 4.320 0.001 0.000 0.202 59 K C 2.517 179.148 176.600 0.051 0.000 1.051 59 K CA 1.195 57.512 56.287 0.051 0.000 0.960 59 K CB -0.154 32.374 32.500 0.045 0.000 0.743 59 K HN 0.345 nan 8.250 nan 0.000 0.458 60 K N 0.957 121.390 120.400 0.055 0.000 2.243 60 K HA -0.023 4.298 4.320 0.001 0.000 0.201 60 K C 1.777 178.409 176.600 0.052 0.000 1.051 60 K CA 1.449 57.766 56.287 0.051 0.000 0.970 60 K CB -0.424 32.108 32.500 0.052 0.000 0.755 60 K HN 0.282 nan 8.250 nan 0.000 0.465 61 S N -1.447 114.291 115.700 0.062 0.000 2.575 61 S HA 0.362 4.833 4.470 0.001 0.000 0.215 61 S C 1.594 176.230 174.600 0.061 0.000 0.966 61 S CA 0.740 58.977 58.200 0.062 0.000 0.911 61 S CB -0.211 63.034 63.200 0.074 0.000 0.780 61 S HN 1.572 nan 8.310 nan 0.000 0.514 62 G N 0.664 109.498 108.800 0.058 0.000 2.176 62 G HA2 -0.250 3.710 3.960 0.001 0.000 0.252 62 G HA3 -0.250 3.710 3.960 0.001 0.000 0.252 62 G C 0.526 175.465 174.900 0.065 0.000 1.024 62 G CA 0.251 45.384 45.100 0.055 0.000 0.755 62 G HN 0.615 nan 8.290 nan 0.000 0.507 63 V N -0.123 119.836 119.914 0.075 0.000 2.649 63 V HA 0.270 4.391 4.120 0.001 0.000 0.248 63 V C 1.438 177.578 176.094 0.077 0.000 1.054 63 V CA 2.003 64.356 62.300 0.089 0.000 1.073 63 V CB -0.360 31.523 31.823 0.100 0.000 0.699 63 V HN 0.903 nan 8.190 nan 0.000 0.463 64 I N -3.112 117.495 120.570 0.063 0.000 2.894 64 I HA 0.512 4.683 4.170 0.001 0.000 0.302 64 I C -0.563 175.581 176.117 0.045 0.000 1.188 64 I CA -0.978 60.353 61.300 0.051 0.000 1.014 64 I CB 1.898 39.924 38.000 0.045 0.000 1.242 64 I HN -0.092 nan 8.210 nan 0.000 0.430 65 Q N 2.497 122.320 119.800 0.039 0.000 2.395 65 Q HA 0.161 4.502 4.340 0.001 0.000 0.271 65 Q C 0.632 176.657 176.000 0.042 0.000 1.026 65 Q CA 0.070 55.895 55.803 0.037 0.000 0.900 65 Q CB 1.016 29.773 28.738 0.032 0.000 1.266 65 Q HN 0.811 nan 8.270 nan 0.000 0.430 66 S N 1.244 116.967 115.700 0.039 0.000 2.439 66 S HA -0.049 4.422 4.470 0.001 0.000 0.224 66 S C -0.141 174.484 174.600 0.042 0.000 1.029 66 S CA 0.572 58.796 58.200 0.040 0.000 0.946 66 S CB 0.174 63.394 63.200 0.034 0.000 0.797 66 S HN 0.522 nan 8.310 nan 0.000 0.504 67 E N 1.085 121.308 120.200 0.038 0.000 2.313 67 E HA 0.603 4.954 4.350 0.001 0.000 0.272 67 E C 0.621 177.252 176.600 0.051 0.000 1.038 67 E CA 0.046 56.469 56.400 0.038 0.000 0.863 67 E CB 0.332 30.049 29.700 0.029 0.000 1.060 67 E HN 0.295 nan 8.360 nan 0.000 0.402 68 G N 0.483 109.319 108.800 0.061 0.000 2.756 68 G HA2 -0.287 3.674 3.960 0.001 0.000 0.678 68 G HA3 -0.287 3.674 3.960 0.001 0.000 0.678 68 G C -0.512 174.487 174.900 0.164 0.000 1.349 68 G CA -0.049 45.104 45.100 0.089 0.000 0.847 68 G HN 0.489 nan 8.290 nan 0.000 0.548 69 Y N 0.589 120.892 120.300 0.004 0.000 2.500 69 Y HA 0.244 4.795 4.550 0.001 0.000 0.284 69 Y C 2.861 178.784 175.900 0.039 0.000 1.118 69 Y CA 1.616 59.726 58.100 0.017 0.000 1.241 69 Y CB -0.406 38.055 38.460 0.002 0.000 1.171 69 Y HN 0.743 nan 8.280 nan 0.000 0.540 70 R N 0.878 121.348 120.500 -0.050 0.000 2.162 70 R HA -0.265 4.076 4.340 0.001 0.000 0.245 70 R C 1.878 178.107 176.300 -0.117 0.000 1.129 70 R CA 2.733 58.742 56.100 -0.152 0.000 0.940 70 R CB -0.271 29.986 30.300 -0.073 0.000 0.875 70 R HN 0.484 nan 8.270 nan 0.000 0.437 71 E N -0.557 119.615 120.200 -0.045 0.000 2.107 71 E HA -0.092 4.259 4.350 0.001 0.000 0.191 71 E C 2.103 178.698 176.600 -0.008 0.000 0.982 71 E CA 1.208 57.594 56.400 -0.023 0.000 0.809 71 E CB 0.009 29.712 29.700 0.005 0.000 0.756 71 E HN 0.335 nan 8.360 nan 0.000 0.459 72 S N 0.237 115.945 115.700 0.013 0.000 2.399 72 S HA -0.168 4.303 4.470 0.001 0.000 0.231 72 S C 1.801 176.407 174.600 0.011 0.000 1.022 72 S CA 0.823 59.053 58.200 0.050 0.000 0.983 72 S CB -0.307 62.978 63.200 0.140 0.000 0.803 72 S HN 0.388 nan 8.310 nan 0.000 0.480 73 H N 1.489 120.394 119.070 -0.275 0.000 2.389 73 H HA 0.058 4.615 4.556 0.001 0.000 0.299 73 H C 2.180 177.482 175.328 -0.043 0.000 1.081 73 H CA 1.504 57.367 56.048 -0.309 0.000 1.345 73 H CB -0.313 28.992 29.762 -0.761 0.000 1.393 73 H HN 0.377 nan 8.280 nan 0.000 0.520 74 A N 1.194 124.024 122.820 0.016 0.000 1.898 74 A HA -0.111 4.210 4.320 0.001 0.000 0.216 74 A C 2.559 180.128 177.584 -0.025 0.000 1.181 74 A CA 1.309 53.321 52.037 -0.043 0.000 0.620 74 A CB -0.835 18.094 19.000 -0.117 0.000 0.819 74 A HN 0.420 nan 8.150 nan 0.000 0.442 75 L N -1.758 119.459 121.223 -0.009 0.000 2.093 75 L HA -0.110 4.231 4.340 0.001 0.000 0.208 75 L C 2.290 179.139 176.870 -0.034 0.000 1.085 75 L CA 2.151 56.987 54.840 -0.007 0.000 0.755 75 L CB -0.753 41.311 42.059 0.008 0.000 0.904 75 L HN 0.511 nan 8.230 nan 0.000 0.435 76 Y N -0.515 119.693 120.300 -0.153 0.000 2.128 76 Y HA -0.313 4.238 4.550 0.001 0.000 0.284 76 Y C 2.697 178.418 175.900 -0.299 0.000 1.154 76 Y CA 2.280 60.239 58.100 -0.235 0.000 1.149 76 Y CB -0.359 37.915 38.460 -0.310 0.000 0.976 76 Y HN 0.343 nan 8.280 nan 0.000 0.505 77 H N -0.773 118.204 119.070 -0.154 0.000 2.423 77 H HA -0.014 4.543 4.556 0.001 0.000 0.297 77 H C 2.282 177.518 175.328 -0.153 0.000 1.075 77 H CA 1.095 57.033 56.048 -0.182 0.000 1.342 77 H CB -0.409 29.264 29.762 -0.149 0.000 1.395 77 H HN 0.515 nan 8.280 nan 0.000 0.530 78 A N 0.445 123.256 122.820 -0.014 0.000 1.898 78 A HA -0.133 4.188 4.320 0.001 0.000 0.216 78 A C 2.600 180.143 177.584 -0.070 0.000 1.181 78 A CA 1.877 53.913 52.037 -0.001 0.000 0.620 78 A CB -0.786 18.225 19.000 0.019 0.000 0.819 78 A HN 0.341 nan 8.150 nan 0.000 0.442 79 T N 0.334 114.790 114.554 -0.163 0.000 2.708 79 T HA -0.165 4.186 4.350 0.001 0.000 0.266 79 T C 1.998 176.544 174.700 -0.258 0.000 1.037 79 T CA 1.704 63.674 62.100 -0.218 0.000 1.146 79 T CB -0.287 68.403 68.868 -0.298 0.000 0.865 79 T HN 0.282 nan 8.240 nan 0.000 0.435 80 M N 1.432 120.805 119.600 -0.378 0.000 2.080 80 M HA -0.084 4.397 4.480 0.001 0.000 0.260 80 M C 2.213 178.371 176.300 -0.237 0.000 1.068 80 M CA 1.557 56.630 55.300 -0.379 0.000 1.109 80 M CB -1.221 31.131 32.600 -0.414 0.000 1.342 80 M HN 0.386 nan 8.290 nan 0.000 0.405 81 E N -0.089 120.066 120.200 -0.075 0.000 2.204 81 E HA -0.108 4.243 4.350 0.001 0.000 0.195 81 E C 2.000 178.650 176.600 0.082 0.000 0.990 81 E CA 1.131 57.585 56.400 0.089 0.000 0.821 81 E CB -0.078 29.695 29.700 0.121 0.000 0.750 81 E HN 0.520 nan 8.360 nan 0.000 0.477 82 A N 1.065 123.889 122.820 0.007 0.000 1.903 82 A HA -0.038 4.283 4.320 0.001 0.000 0.213 82 A C 2.139 179.731 177.584 0.013 0.000 1.185 82 A CA 0.411 52.465 52.037 0.028 0.000 0.628 82 A CB -0.425 18.576 19.000 0.002 0.000 0.830 82 A HN 0.113 nan 8.150 nan 0.000 0.446 83 L N -1.062 120.118 121.223 -0.072 0.000 2.187 83 L HA -0.268 4.073 4.340 0.001 0.000 0.213 83 L C 2.451 179.304 176.870 -0.029 0.000 1.100 83 L CA 1.604 56.389 54.840 -0.092 0.000 0.765 83 L CB -0.723 41.224 42.059 -0.187 0.000 0.904 83 L HN 0.562 nan 8.230 nan 0.000 0.437 84 H N -0.809 118.256 119.070 -0.007 0.000 2.290 84 H HA -0.151 4.406 4.556 0.001 0.000 0.298 84 H C 2.256 177.602 175.328 0.031 0.000 1.087 84 H CA 1.103 57.158 56.048 0.012 0.000 1.291 84 H CB -0.161 29.611 29.762 0.018 0.000 1.369 84 H HN 0.366 nan 8.280 nan 0.000 0.492 85 G N -0.406 108.506 108.800 0.187 0.000 2.462 85 G HA2 -0.208 3.752 3.960 0.001 0.000 0.220 85 G HA3 -0.208 3.752 3.960 0.001 0.000 0.220 85 G C 1.669 176.651 174.900 0.137 0.000 1.121 85 G CA 1.079 46.265 45.100 0.144 0.000 0.758 85 G HN 0.242 nan 8.290 nan 0.000 0.559 86 V N 1.122 121.101 119.914 0.109 0.000 2.446 86 V HA -0.084 4.036 4.120 0.001 0.000 0.244 86 V C 3.208 179.342 176.094 0.066 0.000 1.039 86 V CA 2.269 64.616 62.300 0.078 0.000 1.045 86 V CB -0.260 31.580 31.823 0.029 0.000 0.681 86 V HN 0.611 nan 8.190 nan 0.000 0.459 87 T N -2.418 112.173 114.554 0.061 0.000 3.043 87 T HA -0.042 4.309 4.350 0.001 0.000 0.263 87 T C 1.017 175.764 174.700 0.078 0.000 1.094 87 T CA 0.050 62.182 62.100 0.054 0.000 1.127 87 T CB -0.258 68.629 68.868 0.031 0.000 0.905 87 T HN 0.388 nan 8.240 nan 0.000 0.490 88 R N 1.216 121.778 120.500 0.103 0.000 3.059 88 R HA -0.119 4.222 4.340 0.001 0.000 0.251 88 R C 1.128 177.473 176.300 0.075 0.000 0.886 88 R CA 0.320 56.473 56.100 0.089 0.000 0.634 88 R CB -1.751 28.596 30.300 0.080 0.000 1.282 88 R HN 0.846 nan 8.270 nan 0.000 0.487 89 G N -0.982 107.875 108.800 0.095 0.000 3.031 89 G HA2 -0.191 3.770 3.960 0.001 0.000 0.198 89 G HA3 -0.191 3.770 3.960 0.001 0.000 0.198 89 G C -0.563 174.388 174.900 0.085 0.000 1.242 89 G CA -0.157 44.987 45.100 0.072 0.000 0.878 89 G HN 0.260 nan 8.290 nan 0.000 0.493 90 E N 0.332 120.576 120.200 0.074 0.000 2.218 90 E HA 0.482 4.833 4.350 0.001 0.000 0.263 90 E C -0.488 176.139 176.600 0.045 0.000 0.879 90 E CA -0.674 55.761 56.400 0.057 0.000 0.762 90 E CB 1.542 31.265 29.700 0.038 0.000 1.166 90 E HN 0.365 nan 8.360 nan 0.000 0.415 91 M N 4.902 124.520 119.600 0.030 0.000 3.709 91 M HA 0.201 4.682 4.480 0.001 0.000 0.197 91 M C -1.220 175.073 176.300 -0.011 0.000 1.511 91 M CA 0.354 55.647 55.300 -0.012 0.000 1.688 91 M CB -0.489 32.072 32.600 -0.066 0.000 1.109 91 M HN 0.274 nan 8.290 nan 0.000 0.561 92 L N 0.643 121.864 121.223 -0.002 0.000 2.393 92 L HA 0.520 4.861 4.340 0.001 0.000 0.260 92 L C -0.334 176.528 176.870 -0.012 0.000 1.002 92 L CA -0.760 54.078 54.840 -0.003 0.000 0.818 92 L CB 2.260 44.323 42.059 0.007 0.000 1.369 92 L HN 0.418 nan 8.230 nan 0.000 0.412 93 L N 0.339 121.550 121.223 -0.020 0.000 3.635 93 L HA 0.381 4.722 4.340 0.001 0.000 0.185 93 L C 2.082 178.936 176.870 -0.026 0.000 1.293 93 L CA 0.621 55.442 54.840 -0.031 0.000 1.200 93 L CB -0.707 41.322 42.059 -0.050 0.000 1.655 93 L HN 0.801 nan 8.230 nan 0.000 0.762 94 G N 0.573 109.357 108.800 -0.028 0.000 2.469 94 G HA2 -0.314 3.647 3.960 0.001 0.000 0.219 94 G HA3 -0.314 3.647 3.960 0.001 0.000 0.219 94 G C 1.698 176.593 174.900 -0.009 0.000 1.150 94 G CA 1.436 46.524 45.100 -0.020 0.000 0.763 94 G HN 0.498 nan 8.290 nan 0.000 0.561 95 S N 0.073 115.773 115.700 -0.001 0.000 2.440 95 S HA 0.061 4.532 4.470 0.001 0.000 0.238 95 S C 1.726 176.327 174.600 0.002 0.000 1.010 95 S CA 0.823 59.025 58.200 0.004 0.000 0.972 95 S CB -0.184 63.022 63.200 0.011 0.000 0.774 95 S HN 0.276 nan 8.310 nan 0.000 0.501 96 L N 0.855 122.076 121.223 -0.002 0.000 3.017 96 L HA 0.441 4.782 4.340 0.001 0.000 0.255 96 L C 0.141 177.006 176.870 -0.008 0.000 1.247 96 L CA -0.399 54.440 54.840 -0.002 0.000 1.038 96 L CB 0.064 42.123 42.059 0.001 0.000 1.380 96 L HN 0.196 nan 8.230 nan 0.000 0.548 97 L N 1.573 122.789 121.223 -0.011 0.000 3.717 97 L HA -0.247 4.094 4.340 0.001 0.000 0.414 97 L C 0.403 177.257 176.870 -0.027 0.000 1.228 97 L CA 1.145 55.975 54.840 -0.017 0.000 0.918 97 L CB -1.008 41.044 42.059 -0.012 0.000 1.865 97 L HN 0.634 nan 8.230 nan 0.000 0.922 98 R N -2.069 118.411 120.500 -0.033 0.000 2.771 98 R HA 0.884 5.225 4.340 0.001 0.000 0.274 98 R C -0.576 175.691 176.300 -0.055 0.000 0.987 98 R CA -0.394 55.676 56.100 -0.050 0.000 0.908 98 R CB 2.184 32.452 30.300 -0.054 0.000 1.213 98 R HN 0.048 nan 8.270 nan 0.000 0.468 99 T N 0.726 115.239 114.554 -0.069 0.000 2.896 99 T HA 0.589 4.940 4.350 0.001 0.000 0.297 99 T C -1.215 173.432 174.700 -0.087 0.000 1.108 99 T CA -0.540 61.518 62.100 -0.070 0.000 1.004 99 T CB 1.777 70.608 68.868 -0.061 0.000 1.159 99 T HN 0.620 nan 8.240 nan 0.000 0.499 100 V N 0.165 120.028 119.914 -0.085 0.000 2.914 100 V HA 1.031 5.152 4.120 0.001 0.000 0.314 100 V C -0.040 176.000 176.094 -0.091 0.000 1.084 100 V CA -0.802 61.439 62.300 -0.098 0.000 0.963 100 V CB 1.818 33.584 31.823 -0.094 0.000 1.025 100 V HN 1.103 nan 8.190 nan 0.000 0.432 101 G N 3.352 112.085 108.800 -0.110 0.000 2.814 101 G HA2 0.651 4.612 3.960 0.001 0.000 0.300 101 G HA3 0.651 4.612 3.960 0.001 0.000 0.300 101 G C -1.050 173.776 174.900 -0.124 0.000 1.406 101 G CA -0.526 44.515 45.100 -0.099 0.000 1.041 101 G HN 0.752 nan 8.290 nan 0.000 0.532 102 L N 1.447 122.625 121.223 -0.074 0.000 2.330 102 L HA 0.674 5.015 4.340 0.001 0.000 0.271 102 L C 0.254 177.119 176.870 -0.009 0.000 1.013 102 L CA -1.149 53.655 54.840 -0.060 0.000 0.816 102 L CB 2.624 44.681 42.059 -0.002 0.000 1.287 102 L HN 0.321 nan 8.230 nan 0.000 0.435 103 R N 1.726 122.218 120.500 -0.013 0.000 2.562 103 R HA 0.622 4.963 4.340 0.001 0.000 0.298 103 R C -1.486 174.851 176.300 0.061 0.000 0.961 103 R CA -0.474 55.602 56.100 -0.041 0.000 0.881 103 R CB 1.761 32.055 30.300 -0.011 0.000 1.159 103 R HN 0.499 nan 8.270 nan 0.000 0.450 104 F N 0.757 120.708 119.950 0.002 0.000 2.640 104 F HA 0.910 5.438 4.527 0.002 0.000 0.324 104 F C -1.436 174.369 175.800 0.009 0.000 1.077 104 F CA -1.214 56.790 58.000 0.007 0.000 0.965 104 F CB 1.567 40.563 39.000 -0.006 0.000 1.351 104 F HN 0.520 nan 8.300 nan 0.000 0.487 105 A N 0.844 123.881 122.820 0.361 0.000 2.549 105 A HA 0.804 5.125 4.320 0.001 0.000 0.297 105 A C -2.094 175.622 177.584 0.220 0.000 1.061 105 A CA -0.815 51.354 52.037 0.219 0.000 0.690 105 A CB 1.749 20.797 19.000 0.080 0.000 1.287 105 A HN 1.044 nan 8.150 nan 0.000 0.402 106 V N 1.808 121.825 119.914 0.173 0.000 2.569 106 V HA 0.557 4.678 4.120 0.001 0.000 0.301 106 V C -1.182 174.970 176.094 0.096 0.000 1.044 106 V CA -0.351 62.023 62.300 0.123 0.000 0.874 106 V CB 1.374 33.274 31.823 0.127 0.000 1.002 106 V HN 0.766 nan 8.190 nan 0.000 0.424 107 L N 4.784 126.050 121.223 0.072 0.000 2.346 107 L HA 0.728 5.068 4.340 0.001 0.000 0.276 107 L C -0.156 176.833 176.870 0.199 0.000 1.006 107 L CA -0.220 54.666 54.840 0.076 0.000 0.817 107 L CB 1.752 43.732 42.059 -0.131 0.000 1.272 107 L HN 0.598 nan 8.230 nan 0.000 0.421 108 R N 2.575 123.272 120.500 0.329 0.000 2.502 108 R HA 0.801 5.141 4.340 0.001 0.000 0.300 108 R C -0.910 175.685 176.300 0.492 0.000 0.984 108 R CA -0.157 56.158 56.100 0.358 0.000 0.882 108 R CB 1.696 32.126 30.300 0.217 0.000 1.180 108 R HN 0.818 nan 8.270 nan 0.000 0.444 109 G N 2.079 111.185 108.800 0.511 0.000 2.320 109 G HA2 0.013 3.974 3.960 0.001 0.000 0.296 109 G HA3 0.013 3.974 3.960 0.001 0.000 0.296 109 G C -1.895 173.119 174.900 0.190 0.000 1.306 109 G CA -0.790 44.382 45.100 0.120 0.000 0.836 109 G HN 0.450 nan 8.290 nan 0.000 0.517 110 N N 1.113 119.740 118.700 -0.122 0.000 2.426 110 N HA 0.466 5.207 4.740 0.001 0.000 0.257 110 N C -1.583 173.966 175.510 0.066 0.000 1.002 110 N CA -2.105 51.017 53.050 0.119 0.000 0.942 110 N CB 2.260 40.794 38.487 0.078 0.000 1.112 110 N HN 0.200 nan 8.380 nan 0.000 0.499 111 P HA 0.095 nan 4.420 nan 0.000 0.261 111 P C -0.545 176.587 177.300 -0.279 0.000 1.268 111 P CA 0.228 63.330 63.100 0.004 0.000 0.833 111 P CB 0.265 31.872 31.700 -0.155 0.000 1.231 112 Y N 0.379 120.671 120.300 -0.013 0.000 2.458 112 Y HA 0.241 4.792 4.550 0.001 0.000 0.322 112 Y C 2.161 178.088 175.900 0.045 0.000 1.259 112 Y CA -0.502 57.599 58.100 0.000 0.000 1.302 112 Y CB 0.638 39.073 38.460 -0.042 0.000 1.314 112 Y HN -0.233 nan 8.280 nan 0.000 0.509 113 E N 0.046 120.389 120.200 0.239 0.000 2.072 113 E HA -0.094 4.257 4.350 0.001 0.000 0.190 113 E C 0.418 177.093 176.600 0.124 0.000 0.982 113 E CA 0.923 57.444 56.400 0.201 0.000 0.803 113 E CB 0.012 29.826 29.700 0.190 0.000 0.755 113 E HN 0.369 nan 8.360 nan 0.000 0.453 114 S N 1.096 116.877 115.700 0.135 0.000 2.528 114 S HA 0.007 4.478 4.470 0.001 0.000 0.277 114 S C 0.835 175.486 174.600 0.085 0.000 1.297 114 S CA -0.427 57.824 58.200 0.086 0.000 1.052 114 S CB 1.084 64.323 63.200 0.066 0.000 0.917 114 S HN 0.215 nan 8.310 nan 0.000 0.492 115 E N 4.842 125.072 120.200 0.050 0.000 2.427 115 E HA 0.132 4.483 4.350 0.001 0.000 0.196 115 E C 1.440 178.072 176.600 0.053 0.000 1.028 115 E CA 1.123 57.550 56.400 0.044 0.000 0.864 115 E CB -0.446 29.263 29.700 0.014 0.000 0.813 115 E HN 0.599 nan 8.360 nan 0.000 0.514 116 A N 0.878 123.725 122.820 0.045 0.000 2.209 116 A HA -0.049 4.272 4.320 0.001 0.000 0.212 116 A C 1.632 179.247 177.584 0.050 0.000 1.158 116 A CA 0.816 52.874 52.037 0.035 0.000 0.742 116 A CB -0.308 18.703 19.000 0.018 0.000 0.790 116 A HN 0.107 nan 8.150 nan 0.000 0.472 117 E N -0.400 119.852 120.200 0.087 0.000 2.358 117 E HA 0.190 4.540 4.350 0.001 0.000 0.195 117 E C 1.445 178.217 176.600 0.286 0.000 1.010 117 E CA 0.686 57.176 56.400 0.150 0.000 0.856 117 E CB -0.505 29.230 29.700 0.058 0.000 0.795 117 E HN 0.675 nan 8.360 nan 0.000 0.504 118 G N 1.511 110.432 108.800 0.201 0.000 2.645 118 G HA2 -0.250 3.710 3.960 0.001 0.000 0.246 118 G HA3 -0.250 3.710 3.960 0.001 0.000 0.246 118 G C -0.548 174.527 174.900 0.291 0.000 1.322 118 G CA -0.044 45.157 45.100 0.167 0.000 0.898 118 G HN 0.184 nan 8.290 nan 0.000 0.573 119 D N -0.399 120.113 120.400 0.186 0.000 2.283 119 D HA 0.653 5.294 4.640 0.001 0.000 0.248 119 D C -0.249 176.196 176.300 0.241 0.000 1.072 119 D CA 0.270 54.422 54.000 0.253 0.000 0.929 119 D CB 0.789 41.669 40.800 0.134 0.000 1.182 119 D HN 0.436 nan 8.370 nan 0.000 0.433 120 W N 0.817 122.242 121.300 0.209 0.000 2.962 120 W HA 0.585 5.246 4.660 0.001 0.000 0.341 120 W C -0.574 176.065 176.519 0.201 0.000 1.155 120 W CA -0.780 56.698 57.345 0.221 0.000 1.165 120 W CB 1.175 30.811 29.460 0.292 0.000 1.435 120 W HN 0.084 nan 8.180 nan 0.000 0.546 121 I N 2.116 122.895 120.570 0.348 0.000 2.545 121 I HA 0.769 4.940 4.170 0.001 0.000 0.292 121 I C -0.941 175.301 176.117 0.207 0.000 1.040 121 I CA -0.836 60.606 61.300 0.236 0.000 1.068 121 I CB 1.299 39.378 38.000 0.130 0.000 1.251 121 I HN 0.498 nan 8.210 nan 0.000 0.424 122 A N 7.227 130.138 122.820 0.151 0.000 2.319 122 A HA 0.715 5.036 4.320 0.001 0.000 0.310 122 A C -1.342 176.283 177.584 0.069 0.000 1.152 122 A CA -0.471 51.626 52.037 0.100 0.000 0.783 122 A CB 1.390 20.419 19.000 0.049 0.000 1.184 122 A HN 0.431 nan 8.150 nan 0.000 0.474 123 V N 2.237 122.187 119.914 0.059 0.000 2.370 123 V HA 0.563 4.684 4.120 0.001 0.000 0.283 123 V C 0.301 176.432 176.094 0.061 0.000 1.023 123 V CA -0.218 62.108 62.300 0.043 0.000 0.857 123 V CB 1.370 33.187 31.823 -0.009 0.000 0.985 123 V HN 0.858 nan 8.190 nan 0.000 0.443 124 S N 5.438 121.194 115.700 0.093 0.000 2.500 124 S HA 0.817 5.288 4.470 0.001 0.000 0.301 124 S C -0.723 173.969 174.600 0.154 0.000 1.092 124 S CA -0.537 57.733 58.200 0.116 0.000 1.030 124 S CB 1.328 64.591 63.200 0.104 0.000 1.031 124 S HN 0.533 nan 8.310 nan 0.000 0.483 125 L N 3.242 124.554 121.223 0.148 0.000 2.381 125 L HA 0.687 5.028 4.340 0.001 0.000 0.268 125 L C -1.353 175.576 176.870 0.099 0.000 0.997 125 L CA -0.928 53.990 54.840 0.129 0.000 0.818 125 L CB 1.642 43.745 42.059 0.074 0.000 1.310 125 L HN 0.687 nan 8.230 nan 0.000 0.416 126 Y N 1.173 121.389 120.300 -0.140 0.000 2.519 126 Y HA 0.778 5.329 4.550 0.001 0.000 0.336 126 Y C -0.214 175.528 175.900 -0.265 0.000 1.089 126 Y CA -0.056 57.817 58.100 -0.377 0.000 1.025 126 Y CB 2.247 40.452 38.460 -0.424 0.000 1.318 126 Y HN 0.743 nan 8.280 nan 0.000 0.452 127 G N 1.696 109.697 108.800 -1.332 0.000 2.441 127 G HA2 0.402 4.363 3.960 0.001 0.000 0.222 127 G HA3 0.402 4.363 3.960 0.001 0.000 0.222 127 G C -1.243 173.267 174.900 -0.650 0.000 1.254 127 G CA -0.240 44.304 45.100 -0.927 0.000 0.959 127 G HN 1.069 nan 8.290 nan 0.000 0.474 128 T N -1.579 112.757 114.554 -0.363 0.000 2.885 128 T HA 0.762 5.113 4.350 0.001 0.000 0.285 128 T C -0.598 173.982 174.700 -0.201 0.000 1.019 128 T CA -0.576 61.380 62.100 -0.241 0.000 1.010 128 T CB 2.157 70.915 68.868 -0.183 0.000 1.022 128 T HN 1.249 nan 8.240 nan 0.000 0.466 129 I N 1.337 121.771 120.570 -0.227 0.000 2.478 129 I HA 0.702 4.873 4.170 0.001 0.000 0.287 129 I C -0.131 175.796 176.117 -0.318 0.000 1.042 129 I CA -0.165 61.001 61.300 -0.224 0.000 1.067 129 I CB 1.019 38.916 38.000 -0.171 0.000 1.233 129 I HN 1.093 nan 8.210 nan 0.000 0.431 130 G N 4.487 113.162 108.800 -0.209 0.000 2.561 130 G HA2 0.667 4.628 3.960 0.001 0.000 0.310 130 G HA3 0.667 4.628 3.960 0.001 0.000 0.310 130 G C -1.352 173.481 174.900 -0.111 0.000 1.292 130 G CA -0.184 44.803 45.100 -0.187 0.000 0.811 130 G HN 0.832 nan 8.290 nan 0.000 0.482 131 A N -0.319 122.451 122.820 -0.083 0.000 2.366 131 A HA 0.622 4.943 4.320 0.001 0.000 0.250 131 A C -1.728 175.825 177.584 -0.052 0.000 1.099 131 A CA -0.747 51.257 52.037 -0.055 0.000 0.794 131 A CB -0.085 18.892 19.000 -0.039 0.000 1.056 131 A HN 0.294 nan 8.150 nan 0.000 0.499 132 P HA 0.187 nan 4.420 nan 0.000 0.285 132 P C -0.915 176.366 177.300 -0.032 0.000 1.521 132 P CA 0.917 63.995 63.100 -0.036 0.000 0.792 132 P CB -0.371 31.312 31.700 -0.028 0.000 1.613 133 I N -1.257 119.292 120.570 -0.035 0.000 2.571 133 I HA 0.297 4.468 4.170 0.001 0.000 0.289 133 I C 0.665 176.762 176.117 -0.034 0.000 1.115 133 I CA -1.291 59.992 61.300 -0.029 0.000 1.045 133 I CB 1.965 39.952 38.000 -0.023 0.000 1.238 133 I HN -0.264 nan 8.210 nan 0.000 0.424 134 K N 3.475 123.857 120.400 -0.032 0.000 2.469 134 K HA 0.454 4.775 4.320 0.001 0.000 0.274 134 K C 1.165 177.749 176.600 -0.027 0.000 0.983 134 K CA 0.608 56.875 56.287 -0.033 0.000 0.974 134 K CB -0.103 32.380 32.500 -0.028 0.000 0.913 134 K HN 1.204 nan 8.250 nan 0.000 0.493 135 G N -0.033 108.750 108.800 -0.029 0.000 2.383 135 G HA2 -0.228 3.733 3.960 0.001 0.000 0.229 135 G HA3 -0.228 3.733 3.960 0.001 0.000 0.229 135 G C 0.482 175.371 174.900 -0.018 0.000 1.089 135 G CA 0.305 45.394 45.100 -0.018 0.000 0.640 135 G HN 0.917 nan 8.290 nan 0.000 0.510 136 L N 2.768 123.975 121.223 -0.027 0.000 2.399 136 L HA 0.514 4.855 4.340 0.001 0.000 0.257 136 L C 0.736 177.572 176.870 -0.057 0.000 1.236 136 L CA 0.303 55.125 54.840 -0.029 0.000 1.144 136 L CB -0.277 41.765 42.059 -0.027 0.000 1.379 136 L HN 0.675 nan 8.230 nan 0.000 0.414 137 E N 0.742 120.906 120.200 -0.059 0.000 2.331 137 E HA 0.400 4.751 4.350 0.001 0.000 0.263 137 E C -1.503 175.058 176.600 -0.065 0.000 1.224 137 E CA -0.770 55.547 56.400 -0.139 0.000 0.898 137 E CB 1.555 31.166 29.700 -0.150 0.000 1.591 137 E HN 0.311 nan 8.360 nan 0.000 0.463 138 H N -1.589 117.463 119.070 -0.029 0.000 2.950 138 H HA 0.527 5.084 4.556 0.001 0.000 0.272 138 H C -1.138 174.162 175.328 -0.047 0.000 1.495 138 H CA -0.830 55.207 56.048 -0.019 0.000 1.183 138 H CB 0.256 30.023 29.762 0.008 0.000 1.867 138 H HN 0.498 nan 8.280 nan 0.000 0.597 139 E N -0.267 120.130 120.200 0.328 0.000 2.374 139 E HA 0.448 4.799 4.350 0.001 0.000 0.260 139 E C -0.630 176.119 176.600 0.248 0.000 1.101 139 E CA -0.383 56.105 56.400 0.146 0.000 0.907 139 E CB 1.201 31.029 29.700 0.214 0.000 1.014 139 E HN 0.541 nan 8.360 nan 0.000 0.427 140 T N 1.738 116.287 114.554 -0.008 0.000 3.105 140 T HA 0.493 4.843 4.350 0.001 0.000 0.321 140 T C -1.742 172.947 174.700 -0.020 0.000 1.135 140 T CA -0.595 61.562 62.100 0.095 0.000 1.053 140 T CB 0.307 69.199 68.868 0.040 0.000 1.133 140 T HN 0.272 nan 8.240 nan 0.000 0.463 141 F N 1.703 121.733 119.950 0.134 0.000 2.575 141 F HA 0.863 5.391 4.527 0.001 0.000 0.330 141 F C 0.945 176.805 175.800 0.099 0.000 1.056 141 F CA -0.460 57.632 58.000 0.153 0.000 0.964 141 F CB 2.620 41.709 39.000 0.148 0.000 1.258 141 F HN 0.797 nan 8.300 nan 0.000 0.484 142 G N 0.561 109.543 108.800 0.303 0.000 2.635 142 G HA2 0.538 4.499 3.960 0.001 0.000 0.295 142 G HA3 0.538 4.499 3.960 0.001 0.000 0.295 142 G C -2.515 172.479 174.900 0.157 0.000 1.359 142 G CA -0.553 44.657 45.100 0.184 0.000 1.232 142 G HN 0.511 nan 8.290 nan 0.000 0.597 143 V N 1.359 121.349 119.914 0.128 0.000 2.483 143 V HA 0.851 4.972 4.120 0.001 0.000 0.297 143 V C 0.598 176.743 176.094 0.085 0.000 1.027 143 V CA -0.247 62.112 62.300 0.099 0.000 0.855 143 V CB 1.756 33.629 31.823 0.084 0.000 0.995 143 V HN 1.090 nan 8.190 nan 0.000 0.424 144 G N 4.641 113.485 108.800 0.074 0.000 2.416 144 G HA2 0.823 4.784 3.960 0.001 0.000 0.329 144 G HA3 0.823 4.784 3.960 0.001 0.000 0.329 144 G C -1.119 173.843 174.900 0.103 0.000 1.173 144 G CA -0.522 44.626 45.100 0.079 0.000 0.929 144 G HN 0.589 nan 8.290 nan 0.000 0.475 145 I N 1.855 122.511 120.570 0.143 0.000 2.534 145 I HA 0.353 4.524 4.170 0.001 0.000 0.288 145 I C -0.997 175.295 176.117 0.292 0.000 1.077 145 I CA -0.862 60.569 61.300 0.218 0.000 1.051 145 I CB 2.533 40.663 38.000 0.217 0.000 1.234 145 I HN 0.377 nan 8.210 nan 0.000 0.425 146 N N 3.728 122.613 118.700 0.308 0.000 2.647 146 N HA 0.415 5.155 4.740 0.001 0.000 0.266 146 N C -1.294 174.225 175.510 0.014 0.000 1.373 146 N CA -0.611 52.548 53.050 0.181 0.000 0.807 146 N CB 1.778 40.264 38.487 -0.001 0.000 1.513 146 N HN 0.566 nan 8.380 nan 0.000 0.505 147 H N 0.405 119.168 119.070 -0.512 0.000 2.472 147 H HA 0.527 5.083 4.556 0.001 0.000 0.335 147 H C -0.170 174.859 175.328 -0.500 0.000 1.136 147 H CA -0.295 55.072 56.048 -1.136 0.000 1.264 147 H CB 1.195 30.058 29.762 -1.498 0.000 1.486 147 H HN 0.392 nan 8.280 nan 0.000 0.517 148 I N 0.000 120.329 120.570 -0.402 0.000 2.984 148 I HA 0.000 4.171 4.170 0.001 0.000 0.288 148 I CA 0.000 61.165 61.300 -0.224 0.000 1.566 148 I CB 0.000 37.941 38.000 -0.098 0.000 1.214 148 I HN 0.000 nan 8.210 nan 0.000 0.494