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 2f3g_1_B DATA FIRST_RESID 19 DATA SEQUENCE TIEIIAPLSG EIVNIEDVPD VVFAEKIVGD GIAIKPTGNK MVAPVDGTIG DATA SEQUENCE KIFETNHAFS IESDSGVELF VHFGIDTVEL KGEGFKRIAE EGQRVKVGDT DATA SEQUENCE VIEFDLPLLE EKAKSTLTPV VISNMDEIKE LIKLSGSVTV GETPVIRIKK 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 19 T HA 0.000 nan 4.350 nan 0.000 0.228 19 T C 0.000 174.708 174.700 0.014 0.000 1.109 19 T CA 0.000 62.107 62.100 0.011 0.000 1.349 19 T CB 0.000 68.874 68.868 0.010 0.000 0.612 20 I N 3.264 123.843 120.570 0.015 0.000 2.377 20 I HA 0.488 4.658 4.170 -0.001 0.000 0.293 20 I C 0.419 176.547 176.117 0.019 0.000 0.987 20 I CA -0.518 60.793 61.300 0.018 0.000 1.185 20 I CB 1.701 39.713 38.000 0.021 0.000 1.341 20 I HN 0.479 nan 8.210 nan 0.000 0.455 21 E N 5.794 126.006 120.200 0.020 0.000 2.156 21 E HA 0.445 4.795 4.350 -0.001 0.000 0.279 21 E C -0.923 175.692 176.600 0.026 0.000 0.965 21 E CA -0.665 55.747 56.400 0.021 0.000 0.789 21 E CB 1.339 31.050 29.700 0.019 0.000 1.098 21 E HN 0.348 nan 8.360 nan 0.000 0.397 22 I N 5.006 125.591 120.570 0.026 0.000 2.315 22 I HA 0.226 4.396 4.170 -0.001 0.000 0.291 22 I C 0.133 176.268 176.117 0.031 0.000 1.006 22 I CA -0.541 60.778 61.300 0.031 0.000 1.265 22 I CB 0.381 38.398 38.000 0.028 0.000 1.387 22 I HN 0.405 nan 8.210 nan 0.000 0.475 23 I N 4.379 124.973 120.570 0.040 0.000 2.499 23 I HA 0.305 4.474 4.170 -0.001 0.000 0.296 23 I C 0.970 177.115 176.117 0.047 0.000 0.992 23 I CA -0.686 60.639 61.300 0.041 0.000 1.297 23 I CB 1.295 39.321 38.000 0.043 0.000 1.410 23 I HN 0.575 nan 8.210 nan 0.000 0.507 24 A N 8.208 131.054 122.820 0.043 0.000 2.548 24 A HA 0.231 4.550 4.320 -0.001 0.000 0.247 24 A C -1.528 176.101 177.584 0.074 0.000 1.067 24 A CA -0.538 51.527 52.037 0.047 0.000 0.757 24 A CB -0.458 18.567 19.000 0.043 0.000 0.996 24 A HN 0.618 nan 8.150 nan 0.000 0.504 25 P HA 0.125 nan 4.420 nan 0.000 0.235 25 P C -0.435 176.968 177.300 0.173 0.000 1.177 25 P CA 0.555 63.740 63.100 0.142 0.000 0.785 25 P CB -0.157 31.630 31.700 0.147 0.000 0.885 26 L N -3.945 117.365 121.223 0.144 0.000 2.479 26 L HA 0.572 4.912 4.340 -0.001 0.000 0.255 26 L C -0.238 176.710 176.870 0.131 0.000 1.026 26 L CA -1.515 53.441 54.840 0.194 0.000 0.842 26 L CB 0.078 42.323 42.059 0.310 0.000 1.444 26 L HN -0.450 nan 8.230 nan 0.000 0.409 27 S N -0.509 115.279 115.700 0.147 0.000 2.586 27 S HA 0.924 5.393 4.470 -0.001 0.000 0.274 27 S C 0.340 174.991 174.600 0.086 0.000 1.281 27 S CA 0.311 58.570 58.200 0.097 0.000 1.035 27 S CB 1.187 64.439 63.200 0.087 0.000 0.962 27 S HN 1.336 nan 8.310 nan 0.000 0.512 28 G N 1.353 110.182 108.800 0.048 0.000 2.368 28 G HA2 0.224 4.184 3.960 -0.001 0.000 0.269 28 G HA3 0.224 4.184 3.960 -0.001 0.000 0.269 28 G C -2.004 172.901 174.900 0.009 0.000 1.291 28 G CA -0.722 44.394 45.100 0.028 0.000 0.903 28 G HN 0.528 nan 8.290 nan 0.000 0.483 29 E N -0.019 120.176 120.200 -0.008 0.000 2.187 29 E HA 0.519 4.868 4.350 -0.001 0.000 0.268 29 E C -0.216 176.368 176.600 -0.026 0.000 0.896 29 E CA -0.620 55.772 56.400 -0.014 0.000 0.766 29 E CB 1.928 31.620 29.700 -0.014 0.000 1.142 29 E HN 0.392 nan 8.360 nan 0.000 0.408 30 I N 2.747 123.304 120.570 -0.021 0.000 2.634 30 I HA 0.094 4.264 4.170 -0.001 0.000 0.284 30 I C 0.088 176.185 176.117 -0.033 0.000 1.124 30 I CA -0.102 61.181 61.300 -0.028 0.000 1.417 30 I CB 0.850 38.838 38.000 -0.019 0.000 1.396 30 I HN 0.112 nan 8.210 nan 0.000 0.571 31 V N 5.393 125.280 119.914 -0.044 0.000 3.040 31 V HA 0.253 4.373 4.120 -0.001 0.000 0.312 31 V C -0.275 175.795 176.094 -0.040 0.000 1.115 31 V CA -0.983 61.291 62.300 -0.045 0.000 0.998 31 V CB 2.356 34.142 31.823 -0.062 0.000 1.042 31 V HN 0.713 nan 8.190 nan 0.000 0.433 32 N N 1.516 120.197 118.700 -0.032 0.000 2.513 32 N HA 0.255 4.994 4.740 -0.001 0.000 0.268 32 N C 0.991 176.486 175.510 -0.026 0.000 1.180 32 N CA -0.286 52.750 53.050 -0.023 0.000 0.948 32 N CB 1.410 39.888 38.487 -0.016 0.000 1.083 32 N HN 0.723 nan 8.380 nan 0.000 0.455 33 I N 1.965 122.526 120.570 -0.015 0.000 2.493 33 I HA -0.225 3.944 4.170 -0.001 0.000 0.254 33 I C 1.984 178.105 176.117 0.007 0.000 1.160 33 I CA 1.089 62.386 61.300 -0.005 0.000 1.445 33 I CB 0.031 38.043 38.000 0.020 0.000 1.086 33 I HN 0.626 nan 8.210 nan 0.000 0.433 34 E N -0.154 120.048 120.200 0.003 0.000 2.347 34 E HA -0.194 4.156 4.350 -0.001 0.000 0.196 34 E C 0.531 177.130 176.600 -0.001 0.000 1.008 34 E CA 0.762 57.165 56.400 0.006 0.000 0.852 34 E CB -0.463 29.240 29.700 0.004 0.000 0.783 34 E HN 0.531 nan 8.360 nan 0.000 0.505 35 D N 1.167 121.558 120.400 -0.014 0.000 2.325 35 D HA 0.095 4.735 4.640 -0.001 0.000 0.225 35 D C 0.061 176.341 176.300 -0.034 0.000 1.096 35 D CA -0.059 53.928 54.000 -0.022 0.000 0.844 35 D CB 0.506 41.290 40.800 -0.026 0.000 0.925 35 D HN -0.039 nan 8.370 nan 0.000 0.513 36 V N 2.540 122.433 119.914 -0.035 0.000 2.583 36 V HA 0.121 4.241 4.120 -0.001 0.000 0.287 36 V C -1.738 174.339 176.094 -0.029 0.000 1.051 36 V CA -1.155 61.108 62.300 -0.061 0.000 1.010 36 V CB 1.608 33.373 31.823 -0.096 0.000 0.988 36 V HN -0.054 nan 8.190 nan 0.000 0.478 37 P HA 0.194 nan 4.420 nan 0.000 0.237 37 P C -0.754 176.552 177.300 0.011 0.000 1.723 37 P CA 0.344 63.435 63.100 -0.015 0.000 0.882 37 P CB -0.150 31.535 31.700 -0.025 0.000 1.810 38 D N -0.098 120.329 120.400 0.046 0.000 2.613 38 D HA 0.031 4.670 4.640 -0.001 0.000 0.230 38 D C 1.169 177.543 176.300 0.124 0.000 1.365 38 D CA -0.536 53.532 54.000 0.113 0.000 0.976 38 D CB 1.748 42.686 40.800 0.230 0.000 1.415 38 D HN -0.178 nan 8.370 nan 0.000 0.589 39 V N 2.503 122.457 119.914 0.067 0.000 2.332 39 V HA -0.205 3.915 4.120 -0.001 0.000 0.248 39 V C 2.365 178.469 176.094 0.017 0.000 1.055 39 V CA 1.917 64.238 62.300 0.036 0.000 1.038 39 V CB -1.514 30.317 31.823 0.012 0.000 0.651 39 V HN 0.526 nan 8.190 nan 0.000 0.450 40 V N -0.746 119.159 119.914 -0.015 0.000 2.332 40 V HA -0.238 3.882 4.120 -0.001 0.000 0.248 40 V C 2.320 178.288 176.094 -0.209 0.000 1.055 40 V CA 2.467 64.675 62.300 -0.154 0.000 1.038 40 V CB -0.975 30.691 31.823 -0.261 0.000 0.651 40 V HN 0.398 nan 8.190 nan 0.000 0.450 41 F N 1.293 121.216 119.950 -0.046 0.000 2.149 41 F HA 0.303 4.829 4.527 -0.002 0.000 0.294 41 F C 2.777 178.555 175.800 -0.037 0.000 1.095 41 F CA 1.585 59.558 58.000 -0.046 0.000 1.276 41 F CB -1.042 37.913 39.000 -0.076 0.000 1.023 41 F HN 0.239 nan 8.300 nan 0.000 0.480 42 A N -0.271 122.650 122.820 0.168 0.000 1.940 42 A HA -0.167 4.152 4.320 -0.001 0.000 0.219 42 A C 1.889 179.498 177.584 0.042 0.000 1.176 42 A CA 1.650 53.735 52.037 0.079 0.000 0.631 42 A CB -0.554 18.478 19.000 0.053 0.000 0.814 42 A HN 0.347 nan 8.150 nan 0.000 0.446 43 E N -0.547 119.667 120.200 0.023 0.000 2.465 43 E HA 0.059 4.409 4.350 -0.001 0.000 0.191 43 E C -0.483 176.109 176.600 -0.013 0.000 1.053 43 E CA 0.121 56.520 56.400 -0.001 0.000 0.869 43 E CB 0.009 29.702 29.700 -0.012 0.000 0.977 43 E HN 0.611 nan 8.360 nan 0.000 0.483 44 K N 0.278 120.674 120.400 -0.006 0.000 3.035 44 K HA -0.194 4.125 4.320 -0.001 0.000 0.262 44 K C 0.805 177.373 176.600 -0.053 0.000 1.024 44 K CA 0.166 56.444 56.287 -0.015 0.000 0.748 44 K CB -1.182 31.320 32.500 0.004 0.000 1.247 44 K HN 0.099 nan 8.250 nan 0.000 0.482 45 I N -0.070 120.443 120.570 -0.095 0.000 2.286 45 I HA -0.150 4.019 4.170 -0.001 0.000 0.248 45 I C 2.129 178.170 176.117 -0.126 0.000 1.115 45 I CA 1.561 62.797 61.300 -0.107 0.000 1.392 45 I CB -0.484 37.435 38.000 -0.134 0.000 1.065 45 I HN 0.405 nan 8.210 nan 0.000 0.418 46 V N -0.249 119.560 119.914 -0.174 0.000 3.541 46 V HA 0.402 4.521 4.120 -0.001 0.000 0.267 46 V C 0.827 176.879 176.094 -0.070 0.000 1.213 46 V CA 0.962 63.152 62.300 -0.184 0.000 1.149 46 V CB -0.451 31.152 31.823 -0.366 0.000 0.822 46 V HN 0.561 nan 8.190 nan 0.000 0.462 47 G N -0.203 108.577 108.800 -0.034 0.000 2.334 47 G HA2 0.116 4.076 3.960 -0.001 0.000 0.315 47 G HA3 0.116 4.076 3.960 -0.001 0.000 0.315 47 G C -1.850 173.066 174.900 0.027 0.000 1.284 47 G CA -0.075 45.029 45.100 0.005 0.000 0.985 47 G HN 0.373 nan 8.290 nan 0.000 0.504 48 D N -0.860 119.559 120.400 0.031 0.000 2.350 48 D HA 0.843 5.483 4.640 -0.001 0.000 0.238 48 D C 0.685 177.008 176.300 0.038 0.000 0.989 48 D CA 1.034 55.054 54.000 0.033 0.000 0.921 48 D CB 1.689 42.500 40.800 0.018 0.000 1.297 48 D HN 1.498 nan 8.370 nan 0.000 0.490 49 G N 0.173 108.992 108.800 0.033 0.000 2.552 49 G HA2 0.402 4.361 3.960 -0.001 0.000 0.137 49 G HA3 0.402 4.361 3.960 -0.001 0.000 0.137 49 G C -1.345 173.560 174.900 0.008 0.000 1.135 49 G CA 0.087 45.199 45.100 0.021 0.000 1.047 49 G HN 0.686 nan 8.290 nan 0.000 0.501 50 I N -1.752 118.813 120.570 -0.008 0.000 3.343 50 I HA 1.003 5.173 4.170 -0.001 0.000 0.315 50 I C -0.016 176.068 176.117 -0.055 0.000 1.153 50 I CA -1.302 59.983 61.300 -0.025 0.000 0.952 50 I CB 1.586 39.571 38.000 -0.025 0.000 1.287 50 I HN 1.340 nan 8.210 nan 0.000 0.472 51 A N 1.683 124.458 122.820 -0.075 0.000 2.384 51 A HA 0.953 5.273 4.320 -0.001 0.000 0.312 51 A C -0.965 176.552 177.584 -0.112 0.000 1.113 51 A CA -0.661 51.302 52.037 -0.123 0.000 0.779 51 A CB 1.103 20.021 19.000 -0.136 0.000 1.307 51 A HN 0.692 nan 8.150 nan 0.000 0.436 52 I N 0.934 121.415 120.570 -0.148 0.000 2.533 52 I HA 0.306 4.476 4.170 -0.001 0.000 0.290 52 I C -0.253 175.768 176.117 -0.159 0.000 1.056 52 I CA -0.652 60.575 61.300 -0.121 0.000 1.057 52 I CB 2.179 40.123 38.000 -0.093 0.000 1.240 52 I HN 0.455 nan 8.210 nan 0.000 0.423 53 K N 7.553 127.886 120.400 -0.112 0.000 2.273 53 K HA 0.389 4.709 4.320 -0.001 0.000 0.287 53 K C -2.526 174.032 176.600 -0.071 0.000 1.089 53 K CA -1.668 54.551 56.287 -0.112 0.000 0.909 53 K CB 1.071 33.528 32.500 -0.073 0.000 1.123 53 K HN 0.160 nan 8.250 nan 0.000 0.473 54 P HA 0.104 nan 4.420 nan 0.000 0.272 54 P C 0.167 177.529 177.300 0.103 0.000 1.223 54 P CA -0.013 63.103 63.100 0.025 0.000 0.784 54 P CB 0.726 32.434 31.700 0.013 0.000 0.923 55 T N -2.572 112.075 114.554 0.156 0.000 3.186 55 T HA 0.381 4.731 4.350 -0.001 0.000 0.292 55 T C 0.750 175.544 174.700 0.156 0.000 0.915 55 T CA 0.027 62.207 62.100 0.132 0.000 0.902 55 T CB -0.294 68.621 68.868 0.077 0.000 1.192 55 T HN 0.418 nan 8.240 nan 0.000 0.563 56 G N 2.245 111.189 108.800 0.240 0.000 3.019 56 G HA2 0.522 4.482 3.960 -0.001 0.000 0.152 56 G HA3 0.522 4.482 3.960 -0.001 0.000 0.152 56 G C 0.099 175.007 174.900 0.012 0.000 1.320 56 G CA -0.264 44.917 45.100 0.135 0.000 1.013 56 G HN 0.435 nan 8.290 nan 0.000 0.593 57 N N -1.656 116.811 118.700 -0.388 0.000 2.217 57 N HA 0.167 4.907 4.740 -0.001 0.000 0.239 57 N C -0.351 174.324 175.510 -1.391 0.000 1.330 57 N CA -0.297 52.121 53.050 -1.052 0.000 0.838 57 N CB 0.529 38.722 38.487 -0.489 0.000 1.287 57 N HN 0.665 nan 8.380 nan 0.000 0.498 58 K N -0.601 119.266 120.400 -0.888 0.000 2.575 58 K HA 0.454 4.774 4.320 -0.001 0.000 0.279 58 K C -1.750 175.039 176.600 0.315 0.000 0.969 58 K CA -0.849 55.247 56.287 -0.318 0.000 0.868 58 K CB 1.575 33.966 32.500 -0.182 0.000 1.457 58 K HN -0.001 nan 8.250 nan 0.000 0.426 59 M N 3.196 123.023 119.600 0.378 0.000 2.181 59 M HA 0.286 4.765 4.480 -0.001 0.000 0.323 59 M C -0.783 175.647 176.300 0.216 0.000 1.004 59 M CA -0.821 54.715 55.300 0.393 0.000 0.941 59 M CB 1.859 34.760 32.600 0.502 0.000 1.579 59 M HN 0.639 nan 8.290 nan 0.000 0.427 60 V N 1.565 121.593 119.914 0.191 0.000 3.177 60 V HA 0.936 5.056 4.120 -0.001 0.000 0.319 60 V C -0.033 176.156 176.094 0.159 0.000 1.125 60 V CA -1.037 61.326 62.300 0.105 0.000 1.029 60 V CB 1.524 33.394 31.823 0.078 0.000 1.119 60 V HN 0.873 nan 8.190 nan 0.000 0.452 61 A N 2.010 124.881 122.820 0.085 0.000 2.492 61 A HA 0.577 4.896 4.320 -0.001 0.000 0.254 61 A C -1.488 176.184 177.584 0.146 0.000 1.091 61 A CA -0.783 51.333 52.037 0.131 0.000 0.768 61 A CB -0.207 18.827 19.000 0.057 0.000 1.028 61 A HN 0.862 nan 8.150 nan 0.000 0.498 62 P HA 0.120 nan 4.420 nan 0.000 0.255 62 P C -0.035 177.319 177.300 0.089 0.000 1.248 62 P CA 0.889 64.060 63.100 0.118 0.000 0.807 62 P CB -0.283 31.480 31.700 0.104 0.000 1.150 63 V N -4.945 115.025 119.914 0.094 0.000 3.258 63 V HA 0.541 4.660 4.120 -0.001 0.000 0.299 63 V C -1.737 174.396 176.094 0.064 0.000 1.376 63 V CA -1.211 61.131 62.300 0.071 0.000 1.063 63 V CB 1.852 33.717 31.823 0.069 0.000 1.103 63 V HN -0.366 nan 8.190 nan 0.000 0.451 64 D N 1.395 121.824 120.400 0.049 0.000 2.295 64 D HA 0.730 5.369 4.640 -0.001 0.000 0.248 64 D C 0.431 176.758 176.300 0.045 0.000 1.154 64 D CA 1.309 55.333 54.000 0.040 0.000 0.857 64 D CB 1.266 42.084 40.800 0.030 0.000 1.117 64 D HN 1.325 nan 8.370 nan 0.000 0.468 65 G N 0.858 109.685 108.800 0.045 0.000 2.364 65 G HA2 0.370 4.330 3.960 -0.001 0.000 0.286 65 G HA3 0.370 4.330 3.960 -0.001 0.000 0.286 65 G C -1.314 173.614 174.900 0.047 0.000 1.241 65 G CA -0.591 44.539 45.100 0.050 0.000 0.887 65 G HN 0.307 nan 8.290 nan 0.000 0.484 66 T N 1.156 115.743 114.554 0.056 0.000 2.841 66 T HA 0.538 4.888 4.350 -0.001 0.000 0.283 66 T C -0.090 174.651 174.700 0.070 0.000 1.000 66 T CA -0.376 61.753 62.100 0.048 0.000 0.977 66 T CB 1.425 70.317 68.868 0.040 0.000 0.979 66 T HN 0.426 nan 8.240 nan 0.000 0.446 67 I N 2.810 123.412 120.570 0.052 0.000 2.692 67 I HA 0.253 4.423 4.170 -0.001 0.000 0.284 67 I C 1.436 177.607 176.117 0.091 0.000 1.159 67 I CA -0.061 61.287 61.300 0.081 0.000 1.423 67 I CB 0.573 38.579 38.000 0.010 0.000 1.380 67 I HN 0.895 nan 8.210 nan 0.000 0.580 68 G N 5.349 114.233 108.800 0.141 0.000 2.729 68 G HA2 0.075 4.035 3.960 -0.001 0.000 0.211 68 G HA3 0.075 4.035 3.960 -0.001 0.000 0.211 68 G C 0.245 175.204 174.900 0.099 0.000 1.182 68 G CA 0.344 45.510 45.100 0.109 0.000 0.851 68 G HN 0.494 nan 8.290 nan 0.000 0.607 69 K N -0.035 120.458 120.400 0.155 0.000 2.468 69 K HA 0.621 4.941 4.320 -0.001 0.000 0.252 69 K C -1.736 174.999 176.600 0.226 0.000 0.932 69 K CA -0.735 55.624 56.287 0.120 0.000 0.794 69 K CB 1.431 33.950 32.500 0.032 0.000 1.241 69 K HN 0.123 nan 8.250 nan 0.000 0.428 70 I N 4.466 125.125 120.570 0.148 0.000 2.436 70 I HA 0.367 4.536 4.170 -0.001 0.000 0.289 70 I C -0.450 175.753 176.117 0.144 0.000 1.010 70 I CA -1.094 60.333 61.300 0.211 0.000 1.098 70 I CB 1.017 39.088 38.000 0.119 0.000 1.266 70 I HN 0.496 nan 8.210 nan 0.000 0.434 71 F N 4.873 124.847 119.950 0.039 0.000 2.563 71 F HA 0.015 4.542 4.527 -0.000 0.000 0.363 71 F C 1.907 177.738 175.800 0.052 0.000 1.123 71 F CA -0.048 57.975 58.000 0.037 0.000 1.307 71 F CB 0.603 39.579 39.000 -0.039 0.000 1.115 71 F HN 0.507 nan 8.300 nan 0.000 0.592 72 E N -0.196 120.074 120.200 0.117 0.000 2.401 72 E HA -0.155 4.195 4.350 -0.001 0.000 0.199 72 E C 1.429 178.116 176.600 0.146 0.000 1.023 72 E CA 1.335 57.793 56.400 0.097 0.000 0.859 72 E CB -1.263 28.468 29.700 0.051 0.000 0.780 72 E HN 0.664 nan 8.360 nan 0.000 0.523 73 T N -2.052 112.644 114.554 0.237 0.000 3.105 73 T HA 0.148 4.498 4.350 -0.001 0.000 0.253 73 T C 0.104 174.899 174.700 0.158 0.000 1.047 73 T CA -0.074 62.150 62.100 0.207 0.000 0.944 73 T CB -0.674 68.306 68.868 0.187 0.000 1.016 73 T HN 0.168 nan 8.240 nan 0.000 0.544 74 N N 2.402 121.190 118.700 0.147 0.000 2.716 74 N HA -0.240 4.500 4.740 -0.001 0.000 0.250 74 N C 0.615 176.008 175.510 -0.195 0.000 1.033 74 N CA 0.970 54.054 53.050 0.057 0.000 0.727 74 N CB -1.092 37.466 38.487 0.119 0.000 0.950 74 N HN 0.838 nan 8.380 nan 0.000 0.541 75 H N -1.939 116.839 119.070 -0.487 0.000 3.058 75 H HA 0.679 5.235 4.556 -0.001 0.000 0.266 75 H C 0.078 175.049 175.328 -0.595 0.000 1.135 75 H CA 0.481 55.920 56.048 -1.015 0.000 1.174 75 H CB 0.539 29.429 29.762 -1.453 0.000 1.581 75 H HN 0.288 nan 8.280 nan 0.000 0.553 76 A N 0.838 123.180 122.820 -0.798 0.000 2.594 76 A HA 0.587 4.906 4.320 -0.001 0.000 0.295 76 A C -1.689 175.913 177.584 0.030 0.000 1.071 76 A CA -0.578 51.063 52.037 -0.659 0.000 0.685 76 A CB 1.682 19.878 19.000 -1.340 0.000 1.285 76 A HN 0.359 nan 8.150 nan 0.000 0.405 77 F N -0.906 119.016 119.950 -0.047 0.000 2.711 77 F HA 0.867 5.394 4.527 0.000 0.000 0.313 77 F C -0.567 175.403 175.800 0.282 0.000 1.141 77 F CA -0.765 57.343 58.000 0.181 0.000 0.941 77 F CB 1.200 40.254 39.000 0.091 0.000 1.349 77 F HN 0.412 nan 8.300 nan 0.000 0.464 78 S N 1.874 117.889 115.700 0.526 0.000 2.503 78 S HA 0.809 5.279 4.470 -0.001 0.000 0.301 78 S C -1.215 173.638 174.600 0.421 0.000 1.087 78 S CA -0.669 57.760 58.200 0.383 0.000 1.042 78 S CB 1.524 64.900 63.200 0.294 0.000 1.043 78 S HN 0.817 nan 8.310 nan 0.000 0.489 79 I N 1.641 122.395 120.570 0.307 0.000 2.894 79 I HA 0.519 4.689 4.170 -0.001 0.000 0.302 79 I C -1.439 174.776 176.117 0.162 0.000 1.188 79 I CA -0.529 60.928 61.300 0.262 0.000 1.014 79 I CB 2.103 40.308 38.000 0.342 0.000 1.242 79 I HN 0.610 nan 8.210 nan 0.000 0.430 80 E N 4.244 124.516 120.200 0.120 0.000 2.199 80 E HA 0.434 4.784 4.350 -0.001 0.000 0.265 80 E C -0.842 175.803 176.600 0.074 0.000 0.882 80 E CA -0.647 55.803 56.400 0.085 0.000 0.759 80 E CB 1.564 31.302 29.700 0.065 0.000 1.148 80 E HN 0.675 nan 8.360 nan 0.000 0.412 81 S N 2.991 118.730 115.700 0.065 0.000 2.645 81 S HA 0.126 4.595 4.470 -0.001 0.000 0.266 81 S C 0.598 175.224 174.600 0.043 0.000 1.258 81 S CA -0.538 57.696 58.200 0.056 0.000 0.990 81 S CB 1.018 64.249 63.200 0.050 0.000 0.967 81 S HN 0.536 nan 8.310 nan 0.000 0.556 82 D N 1.154 121.576 120.400 0.037 0.000 2.178 82 D HA -0.055 4.585 4.640 -0.001 0.000 0.202 82 D C 1.903 178.219 176.300 0.026 0.000 0.974 82 D CA 1.577 55.594 54.000 0.029 0.000 0.841 82 D CB -0.638 40.176 40.800 0.025 0.000 0.953 82 D HN 0.691 nan 8.370 nan 0.000 0.478 83 S N -0.395 115.321 115.700 0.027 0.000 2.595 83 S HA 0.177 4.647 4.470 -0.001 0.000 0.235 83 S C 1.752 176.366 174.600 0.023 0.000 0.974 83 S CA 0.554 58.769 58.200 0.024 0.000 0.942 83 S CB -0.147 63.068 63.200 0.024 0.000 0.766 83 S HN 0.373 nan 8.310 nan 0.000 0.536 84 G N 0.379 109.194 108.800 0.026 0.000 2.143 84 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.248 84 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.248 84 G C -0.005 174.912 174.900 0.028 0.000 0.991 84 G CA 0.054 45.169 45.100 0.026 0.000 0.689 84 G HN 0.563 nan 8.290 nan 0.000 0.522 85 V N 0.483 120.417 119.914 0.034 0.000 2.465 85 V HA 0.445 4.564 4.120 -0.001 0.000 0.279 85 V C 0.472 176.595 176.094 0.048 0.000 1.045 85 V CA -0.458 61.864 62.300 0.037 0.000 0.938 85 V CB 1.642 33.487 31.823 0.037 0.000 0.986 85 V HN 0.382 nan 8.190 nan 0.000 0.467 86 E N 4.733 124.961 120.200 0.047 0.000 2.115 86 E HA 0.473 4.823 4.350 -0.001 0.000 0.282 86 E C -1.153 175.491 176.600 0.073 0.000 0.987 86 E CA -0.602 55.834 56.400 0.060 0.000 0.797 86 E CB 1.335 31.063 29.700 0.045 0.000 1.086 86 E HN 0.299 nan 8.360 nan 0.000 0.397 87 L N 2.820 124.099 121.223 0.094 0.000 2.322 87 L HA 0.563 4.902 4.340 -0.001 0.000 0.269 87 L C -0.686 176.273 176.870 0.148 0.000 1.012 87 L CA -0.800 54.096 54.840 0.093 0.000 0.815 87 L CB 0.948 43.040 42.059 0.054 0.000 1.295 87 L HN 0.536 nan 8.230 nan 0.000 0.438 88 F N 1.604 121.502 119.950 -0.087 0.000 2.671 88 F HA 0.540 5.066 4.527 -0.001 0.000 0.332 88 F C -1.068 174.608 175.800 -0.206 0.000 1.189 88 F CA -0.786 57.134 58.000 -0.134 0.000 0.988 88 F CB 1.330 40.313 39.000 -0.028 0.000 1.258 88 F HN 0.033 nan 8.300 nan 0.000 0.471 89 V N 6.493 125.892 119.914 -0.859 0.000 2.333 89 V HA 0.277 4.397 4.120 -0.001 0.000 0.274 89 V C -0.573 174.936 176.094 -0.975 0.000 1.028 89 V CA -0.480 61.290 62.300 -0.884 0.000 0.851 89 V CB 0.839 32.070 31.823 -0.986 0.000 1.000 89 V HN 0.737 nan 8.190 nan 0.000 0.456 90 H N 5.737 124.247 119.070 -0.934 0.000 2.762 90 H HA 0.325 4.881 4.556 -0.000 0.000 0.310 90 H C -0.994 174.072 175.328 -0.437 0.000 1.004 90 H CA -0.945 54.625 56.048 -0.797 0.000 1.267 90 H CB 1.103 30.355 29.762 -0.850 0.000 1.437 90 H HN 0.543 nan 8.280 nan 0.000 0.498 91 F N 4.815 124.476 119.950 -0.480 0.000 2.578 91 F HA 0.313 4.840 4.527 0.001 0.000 0.381 91 F C 1.149 176.882 175.800 -0.113 0.000 1.069 91 F CA 1.879 59.721 58.000 -0.264 0.000 1.231 91 F CB -0.015 38.866 39.000 -0.199 0.000 1.086 91 F HN 0.929 nan 8.300 nan 0.000 0.564 92 G N 5.768 114.296 108.800 -0.454 0.000 2.804 92 G HA2 -0.166 3.794 3.960 -0.001 0.000 0.230 92 G HA3 -0.166 3.794 3.960 -0.001 0.000 0.230 92 G C -1.354 173.536 174.900 -0.017 0.000 1.386 92 G CA -0.449 44.543 45.100 -0.180 0.000 0.875 92 G HN 0.716 nan 8.290 nan 0.000 0.557 93 I N 0.866 121.431 120.570 -0.008 0.000 2.433 93 I HA 0.391 4.561 4.170 -0.001 0.000 0.292 93 I C 0.421 176.583 176.117 0.076 0.000 1.001 93 I CA 0.044 61.337 61.300 -0.010 0.000 1.119 93 I CB 1.269 39.219 38.000 -0.083 0.000 1.289 93 I HN 0.701 nan 8.210 nan 0.000 0.438 94 D N 2.812 123.283 120.400 0.119 0.000 2.983 94 D HA -0.179 4.460 4.640 -0.001 0.000 0.225 94 D C 1.487 177.827 176.300 0.068 0.000 1.174 94 D CA 1.550 55.614 54.000 0.106 0.000 0.831 94 D CB -0.930 39.910 40.800 0.066 0.000 1.104 94 D HN 0.796 nan 8.370 nan 0.000 0.421 95 T N -3.164 111.427 114.554 0.060 0.000 2.929 95 T HA -0.144 4.206 4.350 -0.001 0.000 0.271 95 T C 2.155 176.652 174.700 -0.339 0.000 1.085 95 T CA 1.360 63.413 62.100 -0.078 0.000 1.125 95 T CB -0.541 68.343 68.868 0.026 0.000 0.874 95 T HN 0.320 nan 8.240 nan 0.000 0.494 96 V N 1.945 121.600 119.914 -0.432 0.000 2.469 96 V HA -0.251 3.869 4.120 -0.001 0.000 0.251 96 V C 2.557 178.600 176.094 -0.086 0.000 1.064 96 V CA 1.868 63.980 62.300 -0.314 0.000 1.066 96 V CB -1.397 30.431 31.823 0.009 0.000 0.667 96 V HN 0.745 nan 8.190 nan 0.000 0.461 97 E N 0.778 120.960 120.200 -0.030 0.000 2.333 97 E HA -0.200 4.150 4.350 -0.001 0.000 0.198 97 E C 1.779 178.389 176.600 0.017 0.000 1.007 97 E CA 1.233 57.639 56.400 0.011 0.000 0.845 97 E CB -0.415 29.300 29.700 0.025 0.000 0.766 97 E HN 0.517 nan 8.360 nan 0.000 0.507 98 L N 1.161 122.393 121.223 0.015 0.000 2.610 98 L HA 0.060 4.400 4.340 -0.001 0.000 0.232 98 L C 0.378 177.284 176.870 0.060 0.000 1.149 98 L CA 0.851 55.719 54.840 0.047 0.000 0.872 98 L CB -0.640 41.472 42.059 0.088 0.000 0.992 98 L HN 0.088 nan 8.230 nan 0.000 0.447 99 K N -0.020 120.409 120.400 0.049 0.000 3.156 99 K HA -0.265 4.055 4.320 -0.001 0.000 0.266 99 K C 1.147 177.807 176.600 0.100 0.000 0.966 99 K CA 0.337 56.663 56.287 0.065 0.000 0.719 99 K CB -2.159 30.373 32.500 0.054 0.000 1.333 99 K HN 0.509 nan 8.250 nan 0.000 0.468 100 G N -0.096 108.797 108.800 0.154 0.000 2.217 100 G HA2 -0.342 3.618 3.960 -0.001 0.000 0.246 100 G HA3 -0.342 3.618 3.960 -0.001 0.000 0.246 100 G C -0.074 174.982 174.900 0.260 0.000 0.990 100 G CA 0.299 45.540 45.100 0.234 0.000 0.627 100 G HN 0.463 nan 8.290 nan 0.000 0.522 101 E N 0.973 121.264 120.200 0.152 0.000 2.415 101 E HA 0.380 4.729 4.350 -0.001 0.000 0.260 101 E C 1.418 177.954 176.600 -0.108 0.000 1.016 101 E CA 1.282 57.704 56.400 0.037 0.000 0.924 101 E CB -0.072 29.633 29.700 0.009 0.000 0.961 101 E HN 1.403 nan 8.360 nan 0.000 0.459 102 G N 3.845 112.526 108.800 -0.199 0.000 2.194 102 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.236 102 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.236 102 G C -0.211 174.303 174.900 -0.644 0.000 0.987 102 G CA -0.120 44.711 45.100 -0.447 0.000 0.635 102 G HN 0.449 nan 8.290 nan 0.000 0.520 103 F N 0.324 120.262 119.950 -0.020 0.000 2.538 103 F HA 0.805 5.332 4.527 -0.001 0.000 0.325 103 F C 0.128 175.936 175.800 0.013 0.000 1.066 103 F CA -1.026 56.976 58.000 0.003 0.000 0.946 103 F CB 2.148 41.157 39.000 0.014 0.000 1.199 103 F HN -0.100 nan 8.300 nan 0.000 0.473 104 K N 0.942 121.470 120.400 0.213 0.000 2.637 104 K HA 0.291 4.610 4.320 -0.001 0.000 0.248 104 K C -0.867 175.795 176.600 0.103 0.000 0.971 104 K CA -0.707 55.650 56.287 0.116 0.000 0.858 104 K CB 1.824 34.353 32.500 0.048 0.000 1.170 104 K HN 0.532 nan 8.250 nan 0.000 0.443 105 R N 4.486 125.037 120.500 0.086 0.000 2.421 105 R HA 0.115 4.455 4.340 -0.001 0.000 0.305 105 R C -0.078 176.234 176.300 0.020 0.000 1.039 105 R CA 0.057 56.188 56.100 0.051 0.000 1.003 105 R CB 0.303 30.630 30.300 0.045 0.000 0.959 105 R HN 0.671 nan 8.270 nan 0.000 0.427 106 I N 2.902 123.470 120.570 -0.003 0.000 3.172 106 I HA 0.124 4.294 4.170 -0.001 0.000 0.278 106 I C 1.177 177.274 176.117 -0.033 0.000 1.174 106 I CA 0.494 61.784 61.300 -0.017 0.000 1.445 106 I CB -0.825 37.161 38.000 -0.023 0.000 1.175 106 I HN 0.657 nan 8.210 nan 0.000 0.447 107 A N 1.302 124.087 122.820 -0.059 0.000 2.274 107 A HA 0.513 4.833 4.320 -0.001 0.000 0.297 107 A C -0.066 177.490 177.584 -0.047 0.000 1.191 107 A CA -0.290 51.706 52.037 -0.068 0.000 0.889 107 A CB 0.609 19.538 19.000 -0.119 0.000 1.294 107 A HN 0.253 nan 8.150 nan 0.000 0.506 108 E N 0.144 120.320 120.200 -0.040 0.000 2.244 108 E HA 0.353 4.703 4.350 -0.001 0.000 0.266 108 E C -1.141 175.449 176.600 -0.017 0.000 0.914 108 E CA -0.751 55.636 56.400 -0.021 0.000 0.794 108 E CB 1.467 31.160 29.700 -0.013 0.000 1.210 108 E HN 0.672 nan 8.360 nan 0.000 0.414 109 E N 0.406 120.605 120.200 -0.001 0.000 2.414 109 E HA 0.182 4.531 4.350 -0.001 0.000 0.263 109 E C 0.685 177.290 176.600 0.008 0.000 1.000 109 E CA 0.525 56.932 56.400 0.011 0.000 0.914 109 E CB 0.354 30.064 29.700 0.017 0.000 0.948 109 E HN 0.884 nan 8.360 nan 0.000 0.444 110 G N 2.446 111.255 108.800 0.015 0.000 2.199 110 G HA2 -0.357 3.602 3.960 -0.001 0.000 0.254 110 G HA3 -0.357 3.602 3.960 -0.001 0.000 0.254 110 G C 0.328 175.233 174.900 0.007 0.000 0.982 110 G CA 0.330 45.438 45.100 0.013 0.000 0.632 110 G HN 0.562 nan 8.290 nan 0.000 0.529 111 Q N 0.401 120.201 119.800 -0.001 0.000 2.361 111 Q HA 0.431 4.771 4.340 -0.001 0.000 0.276 111 Q C 0.624 176.623 176.000 -0.002 0.000 1.022 111 Q CA -0.171 55.626 55.803 -0.009 0.000 0.898 111 Q CB 0.326 29.048 28.738 -0.026 0.000 1.246 111 Q HN 0.448 nan 8.270 nan 0.000 0.410 112 R N 2.087 122.587 120.500 -0.000 0.000 2.308 112 R HA 0.385 4.725 4.340 -0.001 0.000 0.305 112 R C -0.823 175.477 176.300 0.001 0.000 1.053 112 R CA -0.337 55.766 56.100 0.006 0.000 0.957 112 R CB 0.841 31.146 30.300 0.008 0.000 1.022 112 R HN 0.520 nan 8.270 nan 0.000 0.461 113 V N -0.070 119.848 119.914 0.007 0.000 3.130 113 V HA 0.657 4.776 4.120 -0.001 0.000 0.310 113 V C -1.014 175.088 176.094 0.014 0.000 1.158 113 V CA -1.205 61.096 62.300 0.002 0.000 1.029 113 V CB 2.328 34.145 31.823 -0.009 0.000 1.057 113 V HN 0.595 nan 8.190 nan 0.000 0.436 114 K N 0.965 121.371 120.400 0.012 0.000 2.221 114 K HA 0.740 5.060 4.320 -0.001 0.000 0.243 114 K C -0.820 175.794 176.600 0.024 0.000 0.968 114 K CA -0.869 55.429 56.287 0.018 0.000 0.846 114 K CB 2.073 34.581 32.500 0.014 0.000 1.141 114 K HN 0.652 nan 8.250 nan 0.000 0.434 115 V N 2.036 121.968 119.914 0.031 0.000 2.752 115 V HA 0.010 4.130 4.120 -0.001 0.000 0.306 115 V C 1.499 177.612 176.094 0.032 0.000 1.099 115 V CA 1.935 64.258 62.300 0.039 0.000 1.240 115 V CB 0.012 31.857 31.823 0.036 0.000 0.887 115 V HN 1.074 nan 8.190 nan 0.000 0.499 116 G N 3.342 112.166 108.800 0.040 0.000 2.225 116 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.254 116 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.254 116 G C -0.024 174.887 174.900 0.019 0.000 0.988 116 G CA 0.116 45.235 45.100 0.033 0.000 0.625 116 G HN 0.713 nan 8.290 nan 0.000 0.527 117 D N 1.894 122.300 120.400 0.009 0.000 2.455 117 D HA 0.419 5.058 4.640 -0.001 0.000 0.241 117 D C 0.866 177.151 176.300 -0.025 0.000 1.138 117 D CA 0.738 54.731 54.000 -0.011 0.000 0.877 117 D CB 0.821 41.609 40.800 -0.020 0.000 1.187 117 D HN 0.175 nan 8.370 nan 0.000 0.451 118 T N 1.628 116.164 114.554 -0.030 0.000 2.851 118 T HA 0.203 4.553 4.350 -0.001 0.000 0.298 118 T C 1.518 176.170 174.700 -0.079 0.000 0.977 118 T CA -0.643 61.436 62.100 -0.036 0.000 1.126 118 T CB 1.265 70.116 68.868 -0.028 0.000 0.916 118 T HN 0.074 nan 8.240 nan 0.000 0.529 119 V N 3.056 122.903 119.914 -0.111 0.000 2.806 119 V HA 0.384 4.504 4.120 -0.001 0.000 0.239 119 V C 0.490 176.524 176.094 -0.099 0.000 1.113 119 V CA 0.558 62.727 62.300 -0.219 0.000 1.137 119 V CB 0.022 31.494 31.823 -0.585 0.000 0.865 119 V HN 0.726 nan 8.190 nan 0.000 0.482 120 I N -0.403 120.171 120.570 0.006 0.000 2.752 120 I HA 0.384 4.554 4.170 -0.001 0.000 0.295 120 I C -1.147 175.058 176.117 0.146 0.000 1.219 120 I CA -0.374 60.988 61.300 0.102 0.000 1.030 120 I CB 2.976 41.088 38.000 0.187 0.000 1.259 120 I HN 0.154 nan 8.210 nan 0.000 0.423 121 E N 4.893 125.152 120.200 0.098 0.000 2.207 121 E HA 0.661 5.011 4.350 -0.001 0.000 0.270 121 E C -1.490 175.143 176.600 0.055 0.000 0.927 121 E CA -0.680 55.702 56.400 -0.030 0.000 0.799 121 E CB 2.352 31.983 29.700 -0.115 0.000 1.172 121 E HN 0.375 nan 8.360 nan 0.000 0.404 122 F N -1.350 118.549 119.950 -0.086 0.000 2.640 122 F HA 0.494 5.021 4.527 -0.000 0.000 0.324 122 F C -0.429 175.213 175.800 -0.264 0.000 1.077 122 F CA -1.351 56.480 58.000 -0.283 0.000 0.965 122 F CB 1.085 39.801 39.000 -0.474 0.000 1.351 122 F HN 0.156 nan 8.300 nan 0.000 0.487 123 D N 2.343 122.671 120.400 -0.121 0.000 2.485 123 D HA 0.146 4.786 4.640 -0.001 0.000 0.221 123 D C 0.801 177.097 176.300 -0.005 0.000 1.112 123 D CA -0.162 53.781 54.000 -0.096 0.000 0.911 123 D CB 1.203 41.913 40.800 -0.149 0.000 1.019 123 D HN 0.613 nan 8.370 nan 0.000 0.516 124 L N 6.780 128.085 121.223 0.136 0.000 1.956 124 L HA -0.081 4.258 4.340 -0.001 0.000 0.216 124 L C -0.918 176.001 176.870 0.080 0.000 1.073 124 L CA 2.164 57.122 54.840 0.196 0.000 0.762 124 L CB -1.462 40.750 42.059 0.255 0.000 0.889 124 L HN 0.329 nan 8.230 nan 0.000 0.433 125 P HA -0.189 nan 4.420 nan 0.000 0.216 125 P C 1.949 179.250 177.300 0.001 0.000 1.153 125 P CA 1.284 64.397 63.100 0.021 0.000 0.858 125 P CB -0.255 31.449 31.700 0.007 0.000 0.789 126 L N -0.542 120.664 121.223 -0.027 0.000 1.989 126 L HA -0.161 4.178 4.340 -0.001 0.000 0.211 126 L C 2.159 179.001 176.870 -0.048 0.000 1.071 126 L CA 1.937 56.747 54.840 -0.050 0.000 0.749 126 L CB -1.698 40.309 42.059 -0.086 0.000 0.890 126 L HN -0.114 nan 8.230 nan 0.000 0.431 127 L N -0.704 120.479 121.223 -0.067 0.000 2.141 127 L HA -0.140 4.199 4.340 -0.001 0.000 0.209 127 L C 2.547 179.446 176.870 0.048 0.000 1.094 127 L CA 1.139 55.961 54.840 -0.030 0.000 0.763 127 L CB -0.609 41.413 42.059 -0.062 0.000 0.908 127 L HN 0.381 nan 8.230 nan 0.000 0.437 128 E N 0.017 120.248 120.200 0.052 0.000 2.106 128 E HA -0.264 4.085 4.350 -0.001 0.000 0.192 128 E C 2.042 178.659 176.600 0.029 0.000 0.984 128 E CA 1.207 57.638 56.400 0.051 0.000 0.806 128 E CB 0.132 29.861 29.700 0.049 0.000 0.750 128 E HN 0.467 nan 8.360 nan 0.000 0.458 129 E N 0.690 120.900 120.200 0.016 0.000 2.076 129 E HA -0.130 4.219 4.350 -0.001 0.000 0.190 129 E C 1.733 178.339 176.600 0.010 0.000 0.979 129 E CA 0.939 57.344 56.400 0.009 0.000 0.807 129 E CB 0.295 29.995 29.700 0.001 0.000 0.761 129 E HN -0.007 nan 8.360 nan 0.000 0.454 130 K N 0.106 120.511 120.400 0.008 0.000 2.242 130 K HA 0.194 4.514 4.320 -0.001 0.000 0.200 130 K C 0.634 177.250 176.600 0.027 0.000 1.050 130 K CA 0.463 56.757 56.287 0.011 0.000 0.981 130 K CB 0.377 32.877 32.500 0.000 0.000 0.795 130 K HN 0.060 nan 8.250 nan 0.000 0.477 131 A N 2.105 124.951 122.820 0.043 0.000 2.388 131 A HA 0.093 4.413 4.320 -0.001 0.000 0.257 131 A C 1.080 178.691 177.584 0.044 0.000 1.095 131 A CA -0.193 51.884 52.037 0.066 0.000 0.791 131 A CB 0.661 19.738 19.000 0.130 0.000 1.029 131 A HN -0.077 nan 8.150 nan 0.000 0.489 132 K N 0.545 120.968 120.400 0.038 0.000 2.103 132 K HA -0.060 4.260 4.320 -0.001 0.000 0.207 132 K C 0.597 177.200 176.600 0.005 0.000 1.048 132 K CA 1.750 58.049 56.287 0.020 0.000 0.930 132 K CB -0.197 32.314 32.500 0.019 0.000 0.716 132 K HN 0.833 nan 8.250 nan 0.000 0.444 133 S N -2.460 113.241 115.700 0.002 0.000 2.543 133 S HA 0.220 4.690 4.470 -0.001 0.000 0.274 133 S C 0.149 174.714 174.600 -0.059 0.000 1.149 133 S CA -0.088 58.091 58.200 -0.036 0.000 0.866 133 S CB 1.085 64.245 63.200 -0.067 0.000 1.111 133 S HN 0.219 nan 8.310 nan 0.000 0.457 134 T N 1.744 116.228 114.554 -0.116 0.000 3.086 134 T HA 0.345 4.695 4.350 -0.001 0.000 0.250 134 T C 0.757 175.137 174.700 -0.533 0.000 1.074 134 T CA -0.150 61.777 62.100 -0.288 0.000 0.988 134 T CB -0.513 68.278 68.868 -0.128 0.000 0.988 134 T HN 0.528 nan 8.240 nan 0.000 0.530 135 L N 2.749 123.771 121.223 -0.335 0.000 2.559 135 L HA 0.173 4.513 4.340 -0.001 0.000 0.274 135 L C -0.035 176.572 176.870 -0.438 0.000 1.205 135 L CA 0.294 54.935 54.840 -0.332 0.000 0.907 135 L CB 0.316 42.235 42.059 -0.233 0.000 1.153 135 L HN 0.199 nan 8.230 nan 0.000 0.490 136 T N 5.161 119.446 114.554 -0.448 0.000 2.963 136 T HA 0.320 4.670 4.350 -0.001 0.000 0.343 136 T C -2.386 172.107 174.700 -0.343 0.000 1.146 136 T CA -1.334 60.493 62.100 -0.455 0.000 1.016 136 T CB 1.123 69.674 68.868 -0.529 0.000 1.046 136 T HN 0.272 nan 8.240 nan 0.000 0.496 137 P HA 0.225 nan 4.420 nan 0.000 0.271 137 P C -0.510 176.655 177.300 -0.225 0.000 1.216 137 P CA -0.463 62.465 63.100 -0.286 0.000 0.776 137 P CB 0.727 32.218 31.700 -0.350 0.000 0.881 138 V N 3.902 123.738 119.914 -0.129 0.000 2.357 138 V HA 0.578 4.697 4.120 -0.001 0.000 0.281 138 V C -0.513 175.568 176.094 -0.022 0.000 1.015 138 V CA -0.823 61.414 62.300 -0.106 0.000 0.827 138 V CB 1.109 32.874 31.823 -0.098 0.000 1.018 138 V HN 0.383 nan 8.190 nan 0.000 0.432 139 V N 3.946 123.877 119.914 0.029 0.000 3.019 139 V HA 0.787 4.907 4.120 -0.001 0.000 0.317 139 V C -0.440 175.706 176.094 0.087 0.000 1.094 139 V CA -0.955 61.396 62.300 0.085 0.000 1.000 139 V CB 2.016 33.930 31.823 0.153 0.000 1.060 139 V HN 0.689 nan 8.190 nan 0.000 0.443 140 I N 2.938 123.548 120.570 0.066 0.000 2.321 140 I HA 0.440 4.610 4.170 -0.001 0.000 0.291 140 I C 1.253 177.400 176.117 0.050 0.000 0.998 140 I CA 0.508 61.841 61.300 0.054 0.000 1.227 140 I CB 1.901 39.922 38.000 0.035 0.000 1.368 140 I HN 0.867 nan 8.210 nan 0.000 0.466 141 S N 2.855 118.584 115.700 0.048 0.000 2.524 141 S HA 0.098 4.567 4.470 -0.001 0.000 0.216 141 S C 1.150 175.751 174.600 0.002 0.000 0.987 141 S CA 0.011 58.222 58.200 0.018 0.000 0.909 141 S CB -0.417 62.784 63.200 0.002 0.000 0.781 141 S HN 0.708 nan 8.310 nan 0.000 0.521 142 N N 0.849 119.556 118.700 0.012 0.000 2.314 142 N HA 0.173 4.913 4.740 -0.001 0.000 0.200 142 N C 0.951 176.465 175.510 0.006 0.000 1.135 142 N CA -0.179 52.877 53.050 0.008 0.000 0.835 142 N CB -0.087 38.411 38.487 0.017 0.000 0.989 142 N HN 0.138 nan 8.380 nan 0.000 0.478 143 M N 1.474 121.077 119.600 0.005 0.000 2.152 143 M HA -0.297 4.182 4.480 -0.001 0.000 0.251 143 M C 1.736 178.037 176.300 0.002 0.000 1.080 143 M CA 1.646 56.948 55.300 0.004 0.000 1.079 143 M CB -1.272 31.328 32.600 0.001 0.000 1.317 143 M HN 0.392 nan 8.290 nan 0.000 0.404 144 D N -0.398 120.001 120.400 -0.002 0.000 2.351 144 D HA -0.195 4.444 4.640 -0.001 0.000 0.216 144 D C 0.752 177.053 176.300 0.001 0.000 0.968 144 D CA 1.123 55.122 54.000 -0.002 0.000 0.899 144 D CB -0.446 40.351 40.800 -0.005 0.000 0.907 144 D HN 0.593 nan 8.370 nan 0.000 0.514 145 E N 0.297 120.499 120.200 0.003 0.000 2.476 145 E HA 0.210 4.560 4.350 -0.001 0.000 0.196 145 E C 0.616 177.220 176.600 0.007 0.000 1.029 145 E CA -0.278 56.125 56.400 0.005 0.000 0.896 145 E CB 0.432 30.136 29.700 0.007 0.000 1.012 145 E HN 0.550 nan 8.360 nan 0.000 0.475 146 I N -2.642 117.932 120.570 0.007 0.000 2.530 146 I HA 0.430 4.599 4.170 -0.001 0.000 0.297 146 I C 0.733 176.854 176.117 0.007 0.000 1.011 146 I CA -0.987 60.318 61.300 0.008 0.000 1.107 146 I CB 2.195 40.202 38.000 0.011 0.000 1.285 146 I HN -0.368 nan 8.210 nan 0.000 0.436 147 K N 3.003 123.407 120.400 0.007 0.000 2.007 147 K HA 0.190 4.510 4.320 -0.001 0.000 0.206 147 K C -0.009 176.594 176.600 0.006 0.000 1.047 147 K CA 1.610 57.900 56.287 0.006 0.000 0.937 147 K CB 0.065 32.568 32.500 0.005 0.000 0.718 147 K HN 0.826 nan 8.250 nan 0.000 0.438 148 E N -1.276 118.928 120.200 0.007 0.000 2.366 148 E HA 0.392 4.742 4.350 -0.001 0.000 0.278 148 E C -1.843 174.762 176.600 0.008 0.000 0.923 148 E CA -0.449 55.955 56.400 0.007 0.000 0.761 148 E CB 1.806 31.510 29.700 0.006 0.000 1.231 148 E HN 0.014 nan 8.360 nan 0.000 0.443 149 L N 4.582 125.810 121.223 0.008 0.000 2.316 149 L HA 0.558 4.898 4.340 -0.001 0.000 0.280 149 L C -1.327 175.547 176.870 0.007 0.000 1.006 149 L CA -0.340 54.505 54.840 0.009 0.000 0.836 149 L CB 0.710 42.775 42.059 0.010 0.000 1.221 149 L HN 0.513 nan 8.230 nan 0.000 0.418 150 I N 5.213 125.787 120.570 0.007 0.000 2.354 150 I HA 0.297 4.466 4.170 -0.001 0.000 0.286 150 I C -0.271 175.850 176.117 0.006 0.000 1.007 150 I CA -0.693 60.611 61.300 0.006 0.000 1.167 150 I CB 1.130 39.134 38.000 0.006 0.000 1.320 150 I HN 0.460 nan 8.210 nan 0.000 0.458 151 K N 7.141 127.544 120.400 0.004 0.000 2.297 151 K HA 0.521 4.841 4.320 -0.001 0.000 0.286 151 K C -0.505 176.096 176.600 0.001 0.000 1.053 151 K CA -0.434 55.854 56.287 0.002 0.000 0.940 151 K CB 1.334 33.834 32.500 0.000 0.000 1.019 151 K HN 0.474 nan 8.250 nan 0.000 0.475 152 L N 0.652 121.876 121.223 0.001 0.000 2.472 152 L HA 0.412 4.751 4.340 -0.001 0.000 0.256 152 L C 0.459 177.328 176.870 -0.002 0.000 1.111 152 L CA -0.716 54.124 54.840 0.001 0.000 0.800 152 L CB 1.351 43.412 42.059 0.003 0.000 1.286 152 L HN 0.522 nan 8.230 nan 0.000 0.479 153 S N -1.521 114.179 115.700 -0.001 0.000 2.634 153 S HA 0.870 5.339 4.470 -0.001 0.000 0.296 153 S C -0.124 174.475 174.600 -0.002 0.000 1.104 153 S CA 0.197 58.395 58.200 -0.003 0.000 0.920 153 S CB 1.849 65.048 63.200 -0.002 0.000 1.111 153 S HN 1.090 nan 8.310 nan 0.000 0.493 154 G N 1.525 110.323 108.800 -0.004 0.000 2.512 154 G HA2 -0.110 3.850 3.960 -0.001 0.000 0.210 154 G HA3 -0.110 3.850 3.960 -0.001 0.000 0.210 154 G C -0.774 174.125 174.900 -0.001 0.000 1.295 154 G CA -0.376 44.722 45.100 -0.002 0.000 0.934 154 G HN 1.133 nan 8.290 nan 0.000 0.554 155 S N -0.259 115.443 115.700 0.002 0.000 2.508 155 S HA 0.753 5.223 4.470 -0.001 0.000 0.284 155 S C 0.350 174.956 174.600 0.010 0.000 1.192 155 S CA 0.014 58.218 58.200 0.006 0.000 1.070 155 S CB 1.606 64.810 63.200 0.008 0.000 1.004 155 S HN 1.977 nan 8.310 nan 0.000 0.493 156 V N -0.478 119.445 119.914 0.015 0.000 3.040 156 V HA 0.832 4.952 4.120 -0.001 0.000 0.312 156 V C -0.460 175.651 176.094 0.029 0.000 1.115 156 V CA -0.734 61.578 62.300 0.020 0.000 0.998 156 V CB 1.791 33.626 31.823 0.021 0.000 1.042 156 V HN 0.750 nan 8.190 nan 0.000 0.433 157 T N 1.781 116.353 114.554 0.030 0.000 2.812 157 T HA 0.433 4.783 4.350 -0.001 0.000 0.282 157 T C -0.299 174.427 174.700 0.043 0.000 0.990 157 T CA -0.261 61.860 62.100 0.035 0.000 0.960 157 T CB 1.475 70.358 68.868 0.026 0.000 0.948 157 T HN 1.114 nan 8.240 nan 0.000 0.438 158 V N 4.279 124.227 119.914 0.056 0.000 2.742 158 V HA 0.207 4.327 4.120 -0.001 0.000 0.302 158 V C 1.386 177.511 176.094 0.052 0.000 1.133 158 V CA 2.075 64.416 62.300 0.067 0.000 1.284 158 V CB -0.404 31.467 31.823 0.080 0.000 0.850 158 V HN 1.281 nan 8.190 nan 0.000 0.494 159 G N 4.012 112.847 108.800 0.057 0.000 2.258 159 G HA2 -0.319 3.641 3.960 -0.001 0.000 0.274 159 G HA3 -0.319 3.641 3.960 -0.001 0.000 0.274 159 G C 0.409 175.331 174.900 0.036 0.000 1.021 159 G CA 1.071 46.200 45.100 0.048 0.000 0.798 159 G HN 1.051 nan 8.290 nan 0.000 0.507 160 E N -1.756 118.465 120.200 0.034 0.000 3.454 160 E HA 0.180 4.530 4.350 -0.001 0.000 0.208 160 E C 0.832 177.447 176.600 0.025 0.000 1.153 160 E CA 0.616 57.032 56.400 0.027 0.000 1.553 160 E CB 0.488 30.202 29.700 0.023 0.000 1.423 160 E HN 0.263 nan 8.360 nan 0.000 0.662 161 T N 4.472 119.041 114.554 0.026 0.000 2.761 161 T HA 0.318 4.667 4.350 -0.001 0.000 0.296 161 T C -2.647 172.067 174.700 0.023 0.000 0.934 161 T CA -1.382 60.731 62.100 0.022 0.000 1.091 161 T CB 1.218 70.099 68.868 0.020 0.000 0.896 161 T HN 0.017 nan 8.240 nan 0.000 0.515 162 P HA 0.102 nan 4.420 nan 0.000 0.268 162 P C 0.867 178.177 177.300 0.015 0.000 1.205 162 P CA -0.278 62.833 63.100 0.019 0.000 0.771 162 P CB 0.664 32.374 31.700 0.016 0.000 0.858 163 V N 0.848 120.770 119.914 0.015 0.000 3.484 163 V HA 0.405 4.525 4.120 -0.001 0.000 0.252 163 V C 0.579 176.677 176.094 0.007 0.000 1.282 163 V CA 0.547 62.852 62.300 0.009 0.000 1.104 163 V CB -0.326 31.501 31.823 0.005 0.000 0.868 163 V HN 0.249 nan 8.190 nan 0.000 0.457 164 I N 0.133 120.710 120.570 0.011 0.000 2.894 164 I HA 0.611 4.780 4.170 -0.001 0.000 0.302 164 I C -0.553 175.572 176.117 0.013 0.000 1.188 164 I CA -0.771 60.536 61.300 0.011 0.000 1.014 164 I CB 2.755 40.762 38.000 0.011 0.000 1.242 164 I HN -0.027 nan 8.210 nan 0.000 0.430 165 R N 4.721 125.228 120.500 0.012 0.000 2.513 165 R HA 0.742 5.081 4.340 -0.001 0.000 0.301 165 R C -1.271 175.037 176.300 0.012 0.000 0.968 165 R CA -0.584 55.523 56.100 0.012 0.000 0.872 165 R CB 2.155 32.461 30.300 0.010 0.000 1.177 165 R HN 0.598 nan 8.270 nan 0.000 0.444 166 I N -1.307 119.271 120.570 0.014 0.000 2.892 166 I HA 0.651 4.820 4.170 -0.001 0.000 0.306 166 I C -1.042 175.082 176.117 0.012 0.000 1.078 166 I CA -1.079 60.229 61.300 0.013 0.000 1.032 166 I CB 2.406 40.415 38.000 0.016 0.000 1.229 166 I HN 0.338 nan 8.210 nan 0.000 0.435 167 K N 3.033 123.440 120.400 0.011 0.000 2.328 167 K HA 0.394 4.714 4.320 -0.001 0.000 0.246 167 K C -0.688 175.917 176.600 0.010 0.000 0.955 167 K CA -0.771 55.522 56.287 0.010 0.000 0.817 167 K CB 1.546 34.051 32.500 0.008 0.000 1.208 167 K HN 0.791 nan 8.250 nan 0.000 0.432 168 K N 0.000 120.406 120.400 0.009 0.000 2.780 168 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 168 K CA 0.000 56.292 56.287 0.009 0.000 0.838 168 K CB 0.000 32.504 32.500 0.007 0.000 1.064 168 K HN 0.000 nan 8.250 nan 0.000 0.543