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 2fwi_1_A DATA FIRST_RESID 20 DATA SEQUENCE SAPVVGIIMG SQSDWETMRH ADALLTELEI PHETLIVSAD RTPDRLADYA DATA SEQUENCE RTAAERGLNV IIAGAGGAAH LPGMCAAWTR LPVLGVPVES RALKGMDSLL DATA SEQUENCE SIVQMPGGVP VGTLAIGASG AKNAALLAAS ILALYNPALA ARLETWRALQ DATA SEQUENCE TASVPNSPI 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 20 S HA 0.000 nan 4.470 nan 0.000 0.327 20 S C 0.000 174.600 174.600 -0.000 0.000 1.055 20 S CA 0.000 58.201 58.200 0.002 0.000 1.107 20 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 21 A N 3.969 126.792 122.820 0.005 0.000 2.440 21 A HA 0.591 4.911 4.320 -0.000 0.000 0.251 21 A C -2.444 175.150 177.584 0.017 0.000 1.089 21 A CA -0.863 51.178 52.037 0.006 0.000 0.779 21 A CB -0.305 18.699 19.000 0.007 0.000 1.022 21 A HN 0.421 nan 8.150 nan 0.000 0.492 22 P HA 0.131 nan 4.420 nan 0.000 0.268 22 P C 0.599 177.932 177.300 0.055 0.000 1.204 22 P CA 0.098 63.225 63.100 0.044 0.000 0.768 22 P CB 0.976 32.706 31.700 0.050 0.000 0.842 23 V N 0.763 120.721 119.914 0.073 0.000 3.605 23 V HA 0.221 4.341 4.120 -0.000 0.000 0.284 23 V C 0.383 176.526 176.094 0.081 0.000 1.386 23 V CA 0.160 62.501 62.300 0.069 0.000 1.053 23 V CB 0.347 32.206 31.823 0.060 0.000 0.857 23 V HN 0.177 nan 8.190 nan 0.000 0.436 24 V N 1.394 121.373 119.914 0.108 0.000 2.588 24 V HA 0.860 4.980 4.120 -0.000 0.000 0.304 24 V C 0.508 176.702 176.094 0.167 0.000 1.042 24 V CA 0.026 62.395 62.300 0.115 0.000 0.877 24 V CB 1.436 33.304 31.823 0.076 0.000 0.996 24 V HN 0.388 nan 8.190 nan 0.000 0.425 25 G N 4.257 113.164 108.800 0.179 0.000 2.335 25 G HA2 0.697 4.657 3.960 -0.000 0.000 0.316 25 G HA3 0.697 4.657 3.960 -0.000 0.000 0.316 25 G C -0.771 174.245 174.900 0.193 0.000 1.129 25 G CA -0.470 44.783 45.100 0.254 0.000 0.899 25 G HN 0.632 nan 8.290 nan 0.000 0.448 26 I N 3.644 124.315 120.570 0.168 0.000 2.312 26 I HA 0.347 4.517 4.170 -0.000 0.000 0.290 26 I C 0.269 176.421 176.117 0.057 0.000 1.008 26 I CA -0.529 60.842 61.300 0.118 0.000 1.226 26 I CB 1.167 39.258 38.000 0.153 0.000 1.371 26 I HN 0.425 nan 8.210 nan 0.000 0.468 27 I N 5.452 126.026 120.570 0.006 0.000 2.603 27 I HA 0.747 4.917 4.170 -0.000 0.000 0.300 27 I C -0.612 175.496 176.117 -0.015 0.000 1.017 27 I CA -0.816 60.433 61.300 -0.085 0.000 1.098 27 I CB 2.153 39.995 38.000 -0.262 0.000 1.279 27 I HN 0.600 nan 8.210 nan 0.000 0.437 28 M N 2.742 122.331 119.600 -0.018 0.000 2.531 28 M HA 0.560 5.040 4.480 -0.000 0.000 0.286 28 M C 0.089 176.391 176.300 0.004 0.000 1.232 28 M CA -0.599 54.716 55.300 0.025 0.000 0.877 28 M CB 2.030 34.684 32.600 0.089 0.000 1.726 28 M HN 0.701 nan 8.290 nan 0.000 0.463 29 G N 1.245 110.054 108.800 0.015 0.000 2.443 29 G HA2 0.169 4.129 3.960 -0.000 0.000 0.219 29 G HA3 0.169 4.129 3.960 -0.000 0.000 0.219 29 G C 0.324 175.228 174.900 0.007 0.000 1.131 29 G CA 0.967 46.072 45.100 0.007 0.000 0.775 29 G HN 1.092 nan 8.290 nan 0.000 0.547 30 S N -2.626 113.086 115.700 0.020 0.000 2.636 30 S HA 0.323 4.793 4.470 -0.000 0.000 0.266 30 S C 0.384 175.010 174.600 0.043 0.000 1.147 30 S CA 0.044 58.256 58.200 0.019 0.000 0.815 30 S CB 1.389 64.600 63.200 0.018 0.000 1.119 30 S HN -0.026 nan 8.310 nan 0.000 0.470 31 Q N 1.790 121.608 119.800 0.030 0.000 2.152 31 Q HA -0.115 4.225 4.340 -0.000 0.000 0.206 31 Q C 1.966 178.037 176.000 0.118 0.000 0.985 31 Q CA 2.957 58.793 55.803 0.054 0.000 0.863 31 Q CB -0.764 27.985 28.738 0.018 0.000 0.904 31 Q HN 0.913 nan 8.270 nan 0.000 0.422 32 S N -0.614 115.136 115.700 0.083 0.000 2.469 32 S HA -0.115 4.355 4.470 -0.000 0.000 0.238 32 S C 1.043 175.700 174.600 0.095 0.000 0.998 32 S CA 1.078 59.327 58.200 0.082 0.000 0.957 32 S CB -0.207 63.022 63.200 0.049 0.000 0.764 32 S HN 0.406 nan 8.310 nan 0.000 0.514 33 D N 0.279 120.746 120.400 0.111 0.000 2.347 33 D HA -0.019 4.621 4.640 -0.000 0.000 0.215 33 D C 1.295 177.705 176.300 0.183 0.000 0.976 33 D CA 0.241 54.310 54.000 0.116 0.000 0.884 33 D CB -0.374 40.484 40.800 0.096 0.000 0.915 33 D HN 0.639 nan 8.370 nan 0.000 0.526 34 W N 2.031 123.334 121.300 0.006 0.000 2.358 34 W HA -0.222 4.438 4.660 -0.000 0.000 0.303 34 W C 1.861 178.385 176.519 0.009 0.000 1.208 34 W CA 0.949 58.296 57.345 0.003 0.000 1.274 34 W CB 0.274 29.730 29.460 -0.006 0.000 1.138 34 W HN -0.110 nan 8.180 nan 0.000 0.515 35 E N 0.352 120.514 120.200 -0.063 0.000 2.171 35 E HA -0.206 4.144 4.350 -0.000 0.000 0.197 35 E C 1.904 178.429 176.600 -0.125 0.000 0.997 35 E CA 2.633 58.932 56.400 -0.168 0.000 0.810 35 E CB -0.588 29.098 29.700 -0.023 0.000 0.738 35 E HN 0.120 nan 8.360 nan 0.000 0.467 36 T N -0.060 114.472 114.554 -0.036 0.000 2.866 36 T HA 0.007 4.357 4.350 -0.000 0.000 0.250 36 T C 1.552 176.266 174.700 0.023 0.000 1.033 36 T CA 1.169 63.299 62.100 0.050 0.000 1.145 36 T CB -0.064 68.820 68.868 0.026 0.000 0.866 36 T HN 0.113 nan 8.240 nan 0.000 0.434 37 M N 2.087 121.660 119.600 -0.046 0.000 2.476 37 M HA 0.063 4.543 4.480 -0.000 0.000 0.262 37 M C 2.230 178.382 176.300 -0.247 0.000 1.079 37 M CA 0.891 56.178 55.300 -0.021 0.000 1.104 37 M CB -1.086 31.609 32.600 0.159 0.000 1.409 37 M HN 0.370 nan 8.290 nan 0.000 0.467 38 R N -0.505 119.482 120.500 -0.855 0.000 2.159 38 R HA -0.164 4.176 4.340 -0.000 0.000 0.237 38 R C 1.637 177.574 176.300 -0.606 0.000 1.131 38 R CA 1.401 56.727 56.100 -1.291 0.000 0.982 38 R CB -0.960 28.268 30.300 -1.787 0.000 0.868 38 R HN 0.435 nan 8.270 nan 0.000 0.453 39 H N 0.668 119.550 119.070 -0.313 0.000 2.423 39 H HA 0.063 4.619 4.556 -0.000 0.000 0.297 39 H C 2.195 177.445 175.328 -0.130 0.000 1.075 39 H CA 1.498 57.443 56.048 -0.173 0.000 1.342 39 H CB 0.048 29.731 29.762 -0.132 0.000 1.395 39 H HN 0.480 nan 8.280 nan 0.000 0.530 40 A N 1.041 123.848 122.820 -0.021 0.000 1.897 40 A HA -0.164 4.156 4.320 -0.000 0.000 0.215 40 A C 2.199 179.717 177.584 -0.111 0.000 1.181 40 A CA 1.604 53.607 52.037 -0.057 0.000 0.620 40 A CB -0.398 18.583 19.000 -0.032 0.000 0.821 40 A HN 0.383 nan 8.150 nan 0.000 0.443 41 D N 0.059 120.425 120.400 -0.056 0.000 2.104 41 D HA -0.099 4.541 4.640 -0.000 0.000 0.194 41 D C 2.008 178.304 176.300 -0.008 0.000 0.994 41 D CA 1.934 55.945 54.000 0.017 0.000 0.830 41 D CB -0.209 40.776 40.800 0.308 0.000 0.959 41 D HN 0.323 nan 8.370 nan 0.000 0.452 42 A N 0.505 123.310 122.820 -0.026 0.000 1.908 42 A HA -0.128 4.192 4.320 -0.000 0.000 0.218 42 A C 2.260 179.843 177.584 -0.003 0.000 1.181 42 A CA 1.265 53.302 52.037 -0.001 0.000 0.627 42 A CB -0.908 18.069 19.000 -0.039 0.000 0.818 42 A HN 0.437 nan 8.150 nan 0.000 0.445 43 L N -0.093 121.101 121.223 -0.048 0.000 2.027 43 L HA -0.105 4.235 4.340 -0.000 0.000 0.206 43 L C 2.388 179.175 176.870 -0.138 0.000 1.074 43 L CA 1.816 56.601 54.840 -0.091 0.000 0.745 43 L CB -1.051 40.916 42.059 -0.153 0.000 0.898 43 L HN 0.454 nan 8.230 nan 0.000 0.433 44 L N -0.653 120.447 121.223 -0.205 0.000 2.042 44 L HA -0.247 4.093 4.340 -0.000 0.000 0.210 44 L C 2.431 179.270 176.870 -0.052 0.000 1.076 44 L CA 1.807 56.506 54.840 -0.236 0.000 0.749 44 L CB -0.990 40.705 42.059 -0.607 0.000 0.893 44 L HN 0.274 nan 8.230 nan 0.000 0.432 45 T N -1.058 113.526 114.554 0.051 0.000 2.746 45 T HA -0.239 4.111 4.350 -0.000 0.000 0.267 45 T C 1.767 176.517 174.700 0.084 0.000 1.039 45 T CA 1.511 63.701 62.100 0.151 0.000 1.142 45 T CB -0.135 68.843 68.868 0.184 0.000 0.866 45 T HN 0.389 nan 8.240 nan 0.000 0.444 46 E N 0.695 120.934 120.200 0.063 0.000 2.085 46 E HA -0.101 4.249 4.350 -0.000 0.000 0.194 46 E C 1.648 178.295 176.600 0.078 0.000 0.994 46 E CA 0.914 57.367 56.400 0.088 0.000 0.801 46 E CB -0.174 29.609 29.700 0.139 0.000 0.743 46 E HN 0.435 nan 8.360 nan 0.000 0.453 47 L N 0.561 121.797 121.223 0.022 0.000 2.591 47 L HA 0.095 4.435 4.340 -0.000 0.000 0.228 47 L C -0.055 176.822 176.870 0.013 0.000 1.133 47 L CA 0.218 55.059 54.840 0.002 0.000 0.880 47 L CB -0.161 41.844 42.059 -0.090 0.000 1.033 47 L HN 0.155 nan 8.230 nan 0.000 0.450 48 E N 0.685 120.907 120.200 0.038 0.000 2.320 48 E HA -0.219 4.131 4.350 -0.000 0.000 0.234 48 E C -0.285 176.341 176.600 0.043 0.000 1.183 48 E CA 0.239 56.667 56.400 0.047 0.000 0.713 48 E CB -1.342 28.379 29.700 0.036 0.000 1.226 48 E HN 0.448 nan 8.360 nan 0.000 0.382 49 I N 0.998 121.605 120.570 0.061 0.000 2.307 49 I HA 0.245 4.415 4.170 -0.000 0.000 0.289 49 I C -2.106 174.118 176.117 0.177 0.000 1.021 49 I CA -2.297 59.042 61.300 0.064 0.000 1.224 49 I CB 0.918 38.918 38.000 0.001 0.000 1.376 49 I HN -0.180 nan 8.210 nan 0.000 0.470 50 P HA 0.049 nan 4.420 nan 0.000 0.264 50 P C -0.988 176.410 177.300 0.163 0.000 1.193 50 P CA 0.528 63.687 63.100 0.098 0.000 0.763 50 P CB 0.294 32.019 31.700 0.042 0.000 0.810 51 H N 0.950 120.037 119.070 0.029 0.000 3.017 51 H HA 0.492 5.048 4.556 -0.000 0.000 0.346 51 H C -1.235 174.122 175.328 0.049 0.000 1.286 51 H CA -1.038 55.035 56.048 0.042 0.000 1.120 51 H CB 1.684 31.473 29.762 0.045 0.000 1.860 51 H HN 0.455 nan 8.280 nan 0.000 0.542 52 E N 1.107 121.375 120.200 0.114 0.000 2.227 52 E HA 0.573 4.923 4.350 -0.000 0.000 0.268 52 E C -1.217 175.473 176.600 0.150 0.000 0.907 52 E CA -1.137 55.300 56.400 0.062 0.000 0.786 52 E CB 2.407 32.160 29.700 0.088 0.000 1.191 52 E HN 0.513 nan 8.360 nan 0.000 0.411 53 T N 2.985 117.585 114.554 0.076 0.000 2.906 53 T HA 0.448 4.798 4.350 -0.000 0.000 0.302 53 T C -0.618 174.059 174.700 -0.037 0.000 1.002 53 T CA -0.535 61.613 62.100 0.080 0.000 0.988 53 T CB 0.311 69.257 68.868 0.131 0.000 0.972 53 T HN 0.375 nan 8.240 nan 0.000 0.447 54 L N 2.857 124.047 121.223 -0.054 0.000 2.376 54 L HA 0.669 5.009 4.340 -0.000 0.000 0.258 54 L C -0.770 176.026 176.870 -0.125 0.000 1.013 54 L CA -1.252 53.518 54.840 -0.117 0.000 0.822 54 L CB 2.372 44.334 42.059 -0.162 0.000 1.388 54 L HN 0.507 nan 8.230 nan 0.000 0.413 55 I N 2.086 122.581 120.570 -0.125 0.000 2.321 55 I HA 0.440 4.610 4.170 -0.000 0.000 0.291 55 I C -0.897 175.151 176.117 -0.115 0.000 0.998 55 I CA -0.618 60.623 61.300 -0.098 0.000 1.227 55 I CB 1.606 39.559 38.000 -0.078 0.000 1.368 55 I HN 0.144 nan 8.210 nan 0.000 0.466 56 V N 4.912 124.758 119.914 -0.113 0.000 2.567 56 V HA 0.256 4.376 4.120 -0.000 0.000 0.298 56 V C -0.291 175.775 176.094 -0.046 0.000 1.047 56 V CA -0.541 61.693 62.300 -0.111 0.000 0.880 56 V CB 1.895 33.591 31.823 -0.211 0.000 1.009 56 V HN 0.746 nan 8.190 nan 0.000 0.429 57 S N 3.372 119.062 115.700 -0.016 0.000 2.433 57 S HA 0.637 5.107 4.470 -0.000 0.000 0.310 57 S C 1.234 175.863 174.600 0.049 0.000 1.097 57 S CA 0.185 58.394 58.200 0.015 0.000 1.103 57 S CB 1.699 64.907 63.200 0.013 0.000 0.992 57 S HN 1.062 nan 8.310 nan 0.000 0.469 58 A N 4.052 126.922 122.820 0.084 0.000 1.940 58 A HA -0.115 4.205 4.320 -0.000 0.000 0.219 58 A C 1.544 179.211 177.584 0.139 0.000 1.176 58 A CA 2.224 54.347 52.037 0.143 0.000 0.631 58 A CB -0.806 18.310 19.000 0.194 0.000 0.814 58 A HN 0.977 nan 8.150 nan 0.000 0.446 59 D N -2.012 118.458 120.400 0.117 0.000 2.323 59 D HA -0.003 4.637 4.640 -0.000 0.000 0.218 59 D C 1.920 178.263 176.300 0.070 0.000 0.973 59 D CA 0.472 54.539 54.000 0.111 0.000 0.890 59 D CB -0.164 40.708 40.800 0.120 0.000 1.011 59 D HN 0.391 nan 8.370 nan 0.000 0.499 60 R N -0.152 120.378 120.500 0.050 0.000 2.156 60 R HA 0.137 4.477 4.340 -0.000 0.000 0.207 60 R C 0.534 176.850 176.300 0.026 0.000 1.040 60 R CA 1.387 57.506 56.100 0.032 0.000 1.013 60 R CB 0.220 30.531 30.300 0.019 0.000 0.931 60 R HN 0.295 nan 8.270 nan 0.000 0.465 61 T N -1.529 113.041 114.554 0.027 0.000 3.514 61 T HA 0.268 4.618 4.350 -0.000 0.000 0.259 61 T C -2.131 172.582 174.700 0.022 0.000 1.466 61 T CA -1.644 60.464 62.100 0.014 0.000 1.562 61 T CB 1.234 70.099 68.868 -0.006 0.000 0.924 61 T HN -0.115 nan 8.240 nan 0.000 0.678 62 P HA -0.039 nan 4.420 nan 0.000 0.218 62 P C 0.709 178.010 177.300 0.002 0.000 1.149 62 P CA 1.010 64.159 63.100 0.082 0.000 0.817 62 P CB 0.346 32.117 31.700 0.119 0.000 0.785 63 D N -0.354 120.030 120.400 -0.027 0.000 2.162 63 D HA -0.093 4.547 4.640 -0.000 0.000 0.203 63 D C 2.204 178.427 176.300 -0.128 0.000 0.967 63 D CA 0.633 54.577 54.000 -0.094 0.000 0.840 63 D CB -0.466 40.303 40.800 -0.052 0.000 0.972 63 D HN 0.162 nan 8.370 nan 0.000 0.482 64 R N 0.562 121.019 120.500 -0.072 0.000 2.103 64 R HA -0.174 4.166 4.340 -0.000 0.000 0.242 64 R C 2.267 178.531 176.300 -0.059 0.000 1.142 64 R CA 1.008 57.076 56.100 -0.054 0.000 0.960 64 R CB -0.396 29.884 30.300 -0.034 0.000 0.858 64 R HN 0.120 nan 8.270 nan 0.000 0.439 65 L N 0.747 121.926 121.223 -0.072 0.000 2.017 65 L HA -0.066 4.274 4.340 -0.000 0.000 0.208 65 L C 2.347 179.042 176.870 -0.291 0.000 1.073 65 L CA 2.217 57.025 54.840 -0.054 0.000 0.745 65 L CB -0.858 41.241 42.059 0.067 0.000 0.894 65 L HN 0.249 nan 8.230 nan 0.000 0.432 66 A N -0.642 121.730 122.820 -0.747 0.000 1.892 66 A HA -0.338 3.982 4.320 -0.000 0.000 0.218 66 A C 2.127 179.229 177.584 -0.804 0.000 1.188 66 A CA 2.249 53.342 52.037 -1.573 0.000 0.631 66 A CB -1.214 16.959 19.000 -1.378 0.000 0.822 66 A HN 0.617 nan 8.150 nan 0.000 0.447 67 D N -2.347 117.808 120.400 -0.408 0.000 2.097 67 D HA -0.188 4.452 4.640 -0.000 0.000 0.197 67 D C 1.762 177.981 176.300 -0.136 0.000 0.984 67 D CA 1.473 55.338 54.000 -0.225 0.000 0.826 67 D CB -0.297 40.425 40.800 -0.130 0.000 0.973 67 D HN 0.499 nan 8.370 nan 0.000 0.460 68 Y N 0.758 120.955 120.300 -0.171 0.000 2.081 68 Y HA -0.243 4.307 4.550 -0.000 0.000 0.280 68 Y C 2.193 178.053 175.900 -0.066 0.000 1.163 68 Y CA 2.423 60.467 58.100 -0.092 0.000 1.135 68 Y CB -0.625 37.800 38.460 -0.058 0.000 0.970 68 Y HN 0.055 nan 8.280 nan 0.000 0.498 69 A N 0.018 122.867 122.820 0.049 0.000 1.897 69 A HA -0.125 4.195 4.320 -0.000 0.000 0.215 69 A C 2.353 179.939 177.584 0.004 0.000 1.181 69 A CA 1.456 53.549 52.037 0.094 0.000 0.620 69 A CB -0.725 18.452 19.000 0.294 0.000 0.821 69 A HN 0.511 nan 8.150 nan 0.000 0.443 70 R N -0.260 120.190 120.500 -0.084 0.000 2.096 70 R HA -0.125 4.215 4.340 -0.000 0.000 0.235 70 R C 2.030 178.287 176.300 -0.072 0.000 1.127 70 R CA 1.992 58.059 56.100 -0.056 0.000 0.968 70 R CB -0.306 29.899 30.300 -0.158 0.000 0.861 70 R HN 0.659 nan 8.270 nan 0.000 0.440 71 T N -3.129 111.346 114.554 -0.133 0.000 3.081 71 T HA 0.260 4.610 4.350 -0.000 0.000 0.250 71 T C 1.719 176.318 174.700 -0.169 0.000 1.100 71 T CA 0.409 62.429 62.100 -0.133 0.000 1.038 71 T CB 0.483 69.269 68.868 -0.136 0.000 0.962 71 T HN 0.226 nan 8.240 nan 0.000 0.516 72 A N 2.040 124.725 122.820 -0.224 0.000 1.892 72 A HA 0.170 4.490 4.320 -0.000 0.000 0.218 72 A C 2.776 180.283 177.584 -0.129 0.000 1.188 72 A CA 1.977 53.856 52.037 -0.263 0.000 0.631 72 A CB -1.444 17.406 19.000 -0.251 0.000 0.822 72 A HN 0.754 nan 8.150 nan 0.000 0.447 73 A N -0.449 122.326 122.820 -0.074 0.000 1.898 73 A HA -0.147 4.173 4.320 -0.000 0.000 0.216 73 A C 1.890 179.450 177.584 -0.040 0.000 1.181 73 A CA 1.648 53.661 52.037 -0.039 0.000 0.620 73 A CB -0.564 18.424 19.000 -0.020 0.000 0.819 73 A HN 0.635 nan 8.150 nan 0.000 0.442 74 E N -0.383 119.789 120.200 -0.048 0.000 2.118 74 E HA -0.184 4.166 4.350 -0.000 0.000 0.195 74 E C 2.092 178.666 176.600 -0.043 0.000 0.992 74 E CA 1.149 57.524 56.400 -0.041 0.000 0.804 74 E CB -0.167 29.505 29.700 -0.046 0.000 0.741 74 E HN 0.499 nan 8.360 nan 0.000 0.458 75 R N -0.668 119.794 120.500 -0.064 0.000 2.316 75 R HA -0.000 4.340 4.340 -0.000 0.000 0.202 75 R C 1.106 177.385 176.300 -0.037 0.000 1.029 75 R CA 0.603 56.667 56.100 -0.059 0.000 1.018 75 R CB 0.235 30.478 30.300 -0.095 0.000 0.888 75 R HN 0.310 nan 8.270 nan 0.000 0.471 76 G N 0.797 109.581 108.800 -0.028 0.000 2.141 76 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.231 76 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.231 76 G C 0.103 175.009 174.900 0.011 0.000 0.984 76 G CA -0.397 44.701 45.100 -0.003 0.000 0.660 76 G HN 0.143 nan 8.290 nan 0.000 0.525 77 L N -0.052 121.167 121.223 -0.008 0.000 2.456 77 L HA 0.315 4.655 4.340 -0.000 0.000 0.272 77 L C 1.381 178.273 176.870 0.036 0.000 1.189 77 L CA -0.248 54.602 54.840 0.016 0.000 0.846 77 L CB 0.556 42.608 42.059 -0.011 0.000 1.111 77 L HN 0.081 nan 8.230 nan 0.000 0.475 78 N N 0.519 119.261 118.700 0.069 0.000 2.463 78 N HA 0.147 4.887 4.740 -0.000 0.000 0.183 78 N C -0.677 174.883 175.510 0.084 0.000 1.064 78 N CA 0.340 53.446 53.050 0.093 0.000 0.879 78 N CB 0.812 39.400 38.487 0.169 0.000 1.148 78 N HN 0.262 nan 8.380 nan 0.000 0.451 79 V N 1.306 121.268 119.914 0.079 0.000 2.760 79 V HA 0.470 4.590 4.120 -0.000 0.000 0.309 79 V C -0.838 175.308 176.094 0.087 0.000 1.077 79 V CA -0.816 61.528 62.300 0.074 0.000 0.910 79 V CB 2.687 34.546 31.823 0.059 0.000 1.008 79 V HN -0.052 nan 8.190 nan 0.000 0.424 80 I N 4.759 125.387 120.570 0.096 0.000 2.404 80 I HA 0.516 4.686 4.170 -0.000 0.000 0.293 80 I C -0.691 175.484 176.117 0.097 0.000 0.992 80 I CA -0.444 60.935 61.300 0.130 0.000 1.149 80 I CB 1.833 39.943 38.000 0.183 0.000 1.315 80 I HN 0.414 nan 8.210 nan 0.000 0.446 81 I N 5.726 126.349 120.570 0.089 0.000 2.339 81 I HA 0.557 4.727 4.170 -0.000 0.000 0.290 81 I C 0.017 176.173 176.117 0.065 0.000 0.994 81 I CA -0.321 61.015 61.300 0.060 0.000 1.191 81 I CB 1.586 39.607 38.000 0.036 0.000 1.343 81 I HN 0.609 nan 8.210 nan 0.000 0.458 82 A N 4.945 127.799 122.820 0.057 0.000 2.343 82 A HA 0.847 5.167 4.320 -0.000 0.000 0.308 82 A C -0.234 177.375 177.584 0.041 0.000 1.092 82 A CA -0.500 51.567 52.037 0.051 0.000 0.751 82 A CB 1.369 20.407 19.000 0.064 0.000 1.203 82 A HN 0.790 nan 8.150 nan 0.000 0.452 83 G N 0.351 109.175 108.800 0.039 0.000 2.495 83 G HA2 0.865 4.825 3.960 -0.000 0.000 0.318 83 G HA3 0.865 4.825 3.960 -0.000 0.000 0.318 83 G C -0.550 174.367 174.900 0.029 0.000 1.257 83 G CA 0.029 45.150 45.100 0.035 0.000 0.962 83 G HN 1.860 nan 8.290 nan 0.000 0.483 84 A N 0.209 123.039 122.820 0.017 0.000 2.601 84 A HA 0.957 5.277 4.320 -0.000 0.000 0.291 84 A C -0.219 177.359 177.584 -0.010 0.000 1.075 84 A CA -0.062 51.978 52.037 0.004 0.000 0.671 84 A CB 1.301 20.298 19.000 -0.006 0.000 1.277 84 A HN 1.870 nan 8.150 nan 0.000 0.417 85 G N -1.296 107.492 108.800 -0.020 0.000 2.630 85 G HA2 0.842 4.802 3.960 -0.000 0.000 0.296 85 G HA3 0.842 4.802 3.960 -0.000 0.000 0.296 85 G C 0.570 175.441 174.900 -0.049 0.000 1.285 85 G CA 0.252 45.337 45.100 -0.026 0.000 0.958 85 G HN 2.504 nan 8.290 nan 0.000 0.479 86 G N -0.324 108.449 108.800 -0.045 0.000 2.512 86 G HA2 0.274 4.234 3.960 -0.000 0.000 0.254 86 G HA3 0.274 4.234 3.960 -0.000 0.000 0.254 86 G C 0.720 175.564 174.900 -0.093 0.000 1.199 86 G CA 0.384 45.449 45.100 -0.058 0.000 0.941 86 G HN 2.144 nan 8.290 nan 0.000 0.569 87 A N 0.516 123.250 122.820 -0.144 0.000 2.666 87 A HA 0.699 5.019 4.320 -0.000 0.000 0.301 87 A C 0.825 178.112 177.584 -0.496 0.000 1.470 87 A CA 1.415 53.301 52.037 -0.251 0.000 1.159 87 A CB -0.683 18.185 19.000 -0.220 0.000 1.116 87 A HN 2.371 nan 8.150 nan 0.000 0.548 88 A N 2.768 125.423 122.820 -0.274 0.000 2.650 88 A HA 0.462 4.782 4.320 -0.000 0.000 0.320 88 A C 0.472 177.996 177.584 -0.101 0.000 1.466 88 A CA -0.413 51.512 52.037 -0.186 0.000 1.099 88 A CB -0.645 18.316 19.000 -0.066 0.000 1.136 88 A HN 0.928 nan 8.150 nan 0.000 0.532 89 H N 1.771 120.856 119.070 0.026 0.000 2.551 89 H HA -0.004 4.552 4.556 -0.000 0.000 0.266 89 H C 1.766 177.121 175.328 0.045 0.000 0.964 89 H CA 0.433 56.498 56.048 0.029 0.000 1.180 89 H CB 0.355 30.136 29.762 0.031 0.000 1.408 89 H HN 0.627 nan 8.280 nan 0.000 0.563 90 L N 2.100 123.401 121.223 0.131 0.000 1.989 90 L HA -0.078 4.262 4.340 -0.000 0.000 0.211 90 L C -0.903 176.036 176.870 0.115 0.000 1.071 90 L CA 1.828 56.738 54.840 0.116 0.000 0.749 90 L CB -0.846 41.254 42.059 0.068 0.000 0.890 90 L HN 0.088 nan 8.230 nan 0.000 0.431 91 P HA -0.100 nan 4.420 nan 0.000 0.215 91 P C 1.628 178.979 177.300 0.086 0.000 1.157 91 P CA 1.863 65.013 63.100 0.084 0.000 0.868 91 P CB -0.440 31.296 31.700 0.060 0.000 0.788 92 G N -0.701 108.145 108.800 0.077 0.000 2.418 92 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.217 92 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.217 92 G C 1.429 176.343 174.900 0.024 0.000 1.158 92 G CA 0.935 46.062 45.100 0.045 0.000 0.771 92 G HN 0.092 nan 8.290 nan 0.000 0.545 93 M N 0.225 119.858 119.600 0.055 0.000 2.175 93 M HA 0.021 4.501 4.480 -0.000 0.000 0.264 93 M C 2.690 179.100 176.300 0.184 0.000 1.063 93 M CA 0.353 55.667 55.300 0.024 0.000 1.119 93 M CB -1.580 31.087 32.600 0.112 0.000 1.377 93 M HN 0.374 nan 8.290 nan 0.000 0.415 94 C N 0.831 120.284 119.300 0.254 0.000 2.393 94 C HA -0.163 4.297 4.460 -0.000 0.000 0.276 94 C C 2.965 178.091 174.990 0.228 0.000 1.215 94 C CA 1.589 60.789 59.018 0.303 0.000 1.743 94 C CB -1.167 26.711 27.740 0.231 0.000 2.044 94 C HN 0.613 nan 8.230 nan 0.000 0.464 95 A N -0.019 122.877 122.820 0.127 0.000 2.024 95 A HA 0.088 4.408 4.320 -0.000 0.000 0.220 95 A C 2.393 180.000 177.584 0.038 0.000 1.164 95 A CA 2.119 54.203 52.037 0.078 0.000 0.643 95 A CB -0.962 18.064 19.000 0.045 0.000 0.806 95 A HN 0.896 nan 8.150 nan 0.000 0.451 96 A N -2.083 120.719 122.820 -0.030 0.000 2.019 96 A HA -0.114 4.206 4.320 -0.000 0.000 0.219 96 A C 1.857 179.353 177.584 -0.147 0.000 1.164 96 A CA 1.191 53.118 52.037 -0.182 0.000 0.644 96 A CB -0.481 18.267 19.000 -0.419 0.000 0.805 96 A HN 0.780 nan 8.150 nan 0.000 0.449 97 W N -1.055 120.261 121.300 0.026 0.000 3.058 97 W HA 0.262 4.922 4.660 0.000 0.000 0.306 97 W C 0.573 177.102 176.519 0.015 0.000 1.188 97 W CA 0.488 57.846 57.345 0.022 0.000 1.651 97 W CB -0.085 29.394 29.460 0.032 0.000 1.051 97 W HN 0.202 nan 8.180 nan 0.000 0.592 98 T N 0.045 114.733 114.554 0.223 0.000 2.912 98 T HA 0.383 4.733 4.350 -0.000 0.000 0.288 98 T C 0.681 175.429 174.700 0.081 0.000 1.030 98 T CA -0.324 61.855 62.100 0.130 0.000 1.020 98 T CB 1.818 70.752 68.868 0.111 0.000 1.056 98 T HN -0.287 nan 8.240 nan 0.000 0.480 99 R N 1.944 122.476 120.500 0.054 0.000 2.297 99 R HA 0.380 4.720 4.340 -0.000 0.000 0.197 99 R C 0.419 176.737 176.300 0.030 0.000 0.943 99 R CA 0.138 56.258 56.100 0.034 0.000 1.038 99 R CB -0.561 29.751 30.300 0.020 0.000 0.957 99 R HN 0.519 nan 8.270 nan 0.000 0.484 100 L N 2.260 123.506 121.223 0.038 0.000 2.452 100 L HA 0.216 4.556 4.340 -0.000 0.000 0.267 100 L C -1.770 175.128 176.870 0.046 0.000 1.188 100 L CA -2.001 52.862 54.840 0.039 0.000 0.821 100 L CB 0.137 42.221 42.059 0.043 0.000 1.102 100 L HN -0.082 nan 8.230 nan 0.000 0.470 101 P HA 0.071 nan 4.420 nan 0.000 0.267 101 P C -0.879 176.455 177.300 0.056 0.000 1.205 101 P CA -0.021 63.106 63.100 0.045 0.000 0.765 101 P CB 0.742 32.468 31.700 0.044 0.000 0.828 102 V N 5.069 125.016 119.914 0.055 0.000 2.448 102 V HA 0.356 4.476 4.120 -0.000 0.000 0.295 102 V C 0.351 176.474 176.094 0.049 0.000 1.025 102 V CA -0.620 61.718 62.300 0.064 0.000 0.859 102 V CB 1.480 33.349 31.823 0.077 0.000 0.988 102 V HN 0.347 nan 8.190 nan 0.000 0.431 103 L N 4.079 125.330 121.223 0.046 0.000 2.329 103 L HA 0.813 5.153 4.340 -0.000 0.000 0.279 103 L C 0.600 177.490 176.870 0.033 0.000 1.014 103 L CA -0.435 54.424 54.840 0.031 0.000 0.814 103 L CB 1.836 43.907 42.059 0.019 0.000 1.257 103 L HN 0.751 nan 8.230 nan 0.000 0.424 104 G N 2.094 110.909 108.800 0.026 0.000 2.416 104 G HA2 0.572 4.532 3.960 -0.000 0.000 0.324 104 G HA3 0.572 4.532 3.960 -0.000 0.000 0.324 104 G C -0.970 173.940 174.900 0.016 0.000 1.194 104 G CA -0.328 44.788 45.100 0.026 0.000 0.922 104 G HN 0.288 nan 8.290 nan 0.000 0.467 105 V N 4.390 124.314 119.914 0.016 0.000 2.334 105 V HA 0.319 4.439 4.120 -0.000 0.000 0.281 105 V C -2.167 173.931 176.094 0.007 0.000 1.016 105 V CA -1.753 60.552 62.300 0.008 0.000 0.832 105 V CB 1.914 33.742 31.823 0.009 0.000 0.999 105 V HN 0.592 nan 8.190 nan 0.000 0.439 106 P HA 0.190 nan 4.420 nan 0.000 0.276 106 P C -0.308 176.988 177.300 -0.005 0.000 1.264 106 P CA -0.012 63.086 63.100 -0.003 0.000 0.769 106 P CB 0.739 32.436 31.700 -0.006 0.000 0.840 107 V N 3.888 123.801 119.914 -0.002 0.000 2.583 107 V HA 0.059 4.179 4.120 -0.000 0.000 0.287 107 V C 1.032 177.122 176.094 -0.006 0.000 1.051 107 V CA -0.382 61.918 62.300 -0.000 0.000 1.010 107 V CB 0.459 32.288 31.823 0.010 0.000 0.988 107 V HN 0.547 nan 8.190 nan 0.000 0.478 108 E N 3.283 123.479 120.200 -0.008 0.000 2.406 108 E HA 0.104 4.454 4.350 -0.000 0.000 0.258 108 E C 0.241 176.838 176.600 -0.005 0.000 1.043 108 E CA -0.276 56.118 56.400 -0.009 0.000 0.929 108 E CB 0.491 30.184 29.700 -0.012 0.000 0.969 108 E HN 0.866 nan 8.360 nan 0.000 0.462 109 S N 4.055 119.751 115.700 -0.007 0.000 2.632 109 S HA 0.220 4.690 4.470 -0.000 0.000 0.271 109 S C 1.025 175.623 174.600 -0.004 0.000 1.260 109 S CA -0.888 57.308 58.200 -0.006 0.000 1.010 109 S CB 2.076 65.270 63.200 -0.010 0.000 0.965 109 S HN 0.710 nan 8.310 nan 0.000 0.534 110 R N 0.701 121.200 120.500 -0.002 0.000 2.070 110 R HA -0.113 4.227 4.340 -0.000 0.000 0.232 110 R C 2.260 178.559 176.300 -0.002 0.000 1.138 110 R CA 1.662 57.762 56.100 -0.000 0.000 0.936 110 R CB -1.094 29.206 30.300 0.001 0.000 0.839 110 R HN 0.851 nan 8.270 nan 0.000 0.429 111 A N 0.853 123.671 122.820 -0.002 0.000 1.840 111 A HA -0.028 4.292 4.320 -0.000 0.000 0.214 111 A C 2.011 179.593 177.584 -0.003 0.000 1.198 111 A CA 1.010 53.046 52.037 -0.002 0.000 0.608 111 A CB -0.336 18.664 19.000 -0.001 0.000 0.839 111 A HN 0.363 nan 8.150 nan 0.000 0.443 112 L N -1.291 119.929 121.223 -0.004 0.000 2.628 112 L HA 0.111 4.451 4.340 -0.000 0.000 0.229 112 L C -0.016 176.850 176.870 -0.006 0.000 1.137 112 L CA -0.155 54.682 54.840 -0.004 0.000 0.909 112 L CB 0.148 42.204 42.059 -0.005 0.000 1.137 112 L HN 0.219 nan 8.230 nan 0.000 0.470 113 K N 0.428 120.825 120.400 -0.006 0.000 3.160 113 K HA -0.231 4.089 4.320 -0.000 0.000 0.280 113 K C 1.040 177.634 176.600 -0.009 0.000 1.154 113 K CA 0.796 57.078 56.287 -0.007 0.000 0.822 113 K CB -2.257 30.238 32.500 -0.007 0.000 1.239 113 K HN 0.645 nan 8.250 nan 0.000 0.489 114 G N -0.361 108.434 108.800 -0.009 0.000 2.176 114 G HA2 -0.425 3.535 3.960 -0.000 0.000 0.253 114 G HA3 -0.425 3.535 3.960 -0.000 0.000 0.253 114 G C 0.753 175.648 174.900 -0.009 0.000 0.979 114 G CA 0.827 45.920 45.100 -0.010 0.000 0.641 114 G HN 0.340 nan 8.290 nan 0.000 0.530 115 M N 1.903 121.498 119.600 -0.007 0.000 2.132 115 M HA 0.069 4.549 4.480 -0.000 0.000 0.263 115 M C 2.225 178.522 176.300 -0.005 0.000 1.065 115 M CA 2.720 58.017 55.300 -0.005 0.000 1.122 115 M CB -0.431 32.166 32.600 -0.004 0.000 1.365 115 M HN 0.385 nan 8.290 nan 0.000 0.411 116 D N -0.925 119.471 120.400 -0.007 0.000 2.092 116 D HA -0.148 4.492 4.640 -0.000 0.000 0.193 116 D C 1.657 177.949 176.300 -0.014 0.000 0.994 116 D CA 2.136 56.131 54.000 -0.009 0.000 0.828 116 D CB -1.175 39.618 40.800 -0.012 0.000 0.963 116 D HN 0.404 nan 8.370 nan 0.000 0.450 117 S N 0.411 116.100 115.700 -0.018 0.000 2.365 117 S HA -0.157 4.313 4.470 -0.000 0.000 0.225 117 S C 1.870 176.465 174.600 -0.009 0.000 1.039 117 S CA 1.176 59.364 58.200 -0.020 0.000 1.033 117 S CB -0.588 62.602 63.200 -0.017 0.000 0.887 117 S HN 0.322 nan 8.310 nan 0.000 0.447 118 L N 1.880 123.100 121.223 -0.005 0.000 1.994 118 L HA 0.026 4.366 4.340 -0.000 0.000 0.208 118 L C 2.037 178.909 176.870 0.004 0.000 1.071 118 L CA 1.634 56.473 54.840 -0.001 0.000 0.745 118 L CB -0.704 41.353 42.059 -0.002 0.000 0.892 118 L HN 0.271 nan 8.230 nan 0.000 0.431 119 L N -1.025 120.201 121.223 0.004 0.000 2.083 119 L HA -0.175 4.165 4.340 -0.000 0.000 0.209 119 L C 2.480 179.361 176.870 0.018 0.000 1.083 119 L CA 1.328 56.174 54.840 0.010 0.000 0.752 119 L CB -0.765 41.300 42.059 0.009 0.000 0.899 119 L HN 0.254 nan 8.230 nan 0.000 0.433 120 S N -0.146 115.565 115.700 0.019 0.000 2.419 120 S HA -0.076 4.394 4.470 -0.000 0.000 0.233 120 S C 1.870 176.498 174.600 0.046 0.000 1.016 120 S CA 1.153 59.376 58.200 0.038 0.000 0.974 120 S CB -0.082 63.124 63.200 0.010 0.000 0.786 120 S HN 0.307 nan 8.310 nan 0.000 0.492 121 I N -0.585 120.001 120.570 0.027 0.000 2.512 121 I HA 0.036 4.206 4.170 -0.000 0.000 0.247 121 I C 2.186 178.317 176.117 0.024 0.000 1.094 121 I CA 0.437 61.754 61.300 0.029 0.000 1.427 121 I CB -0.241 37.771 38.000 0.020 0.000 1.149 121 I HN 0.113 nan 8.210 nan 0.000 0.438 122 V N 0.731 120.655 119.914 0.016 0.000 2.548 122 V HA -0.136 3.984 4.120 -0.000 0.000 0.249 122 V C 1.684 177.785 176.094 0.011 0.000 1.055 122 V CA 1.430 63.737 62.300 0.012 0.000 1.065 122 V CB -0.327 31.500 31.823 0.008 0.000 0.681 122 V HN 0.397 nan 8.190 nan 0.000 0.462 123 Q N 0.275 120.082 119.800 0.013 0.000 2.259 123 Q HA 0.160 4.500 4.340 -0.000 0.000 0.228 123 Q C 0.191 176.196 176.000 0.008 0.000 0.909 123 Q CA 0.007 55.816 55.803 0.010 0.000 0.948 123 Q CB -0.201 28.544 28.738 0.011 0.000 1.041 123 Q HN 0.462 nan 8.270 nan 0.000 0.445 124 M N 1.714 121.319 119.600 0.007 0.000 2.260 124 M HA 0.107 4.587 4.480 -0.000 0.000 0.348 124 M C -1.826 174.472 176.300 -0.005 0.000 1.342 124 M CA -1.572 53.729 55.300 0.001 0.000 1.040 124 M CB -0.678 31.923 32.600 0.002 0.000 1.810 124 M HN -0.049 nan 8.290 nan 0.000 0.453 125 P HA 0.215 nan 4.420 nan 0.000 0.272 125 P C 0.180 177.472 177.300 -0.014 0.000 1.230 125 P CA -0.344 62.748 63.100 -0.013 0.000 0.788 125 P CB 0.360 32.048 31.700 -0.020 0.000 0.949 126 G N 0.166 108.959 108.800 -0.012 0.000 2.321 126 G HA2 0.325 4.285 3.960 -0.000 0.000 0.237 126 G HA3 0.325 4.285 3.960 -0.000 0.000 0.237 126 G C 0.922 175.813 174.900 -0.015 0.000 1.282 126 G CA 0.314 45.407 45.100 -0.011 0.000 0.886 126 G HN 0.869 nan 8.290 nan 0.000 0.528 127 G N -0.111 108.681 108.800 -0.013 0.000 2.391 127 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.204 127 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.204 127 G C 0.064 174.953 174.900 -0.018 0.000 1.012 127 G CA 0.188 45.278 45.100 -0.017 0.000 0.651 127 G HN 1.556 nan 8.290 nan 0.000 0.494 128 V N 3.513 123.416 119.914 -0.019 0.000 2.385 128 V HA 0.499 4.619 4.120 -0.000 0.000 0.277 128 V C -2.277 173.813 176.094 -0.007 0.000 1.012 128 V CA -1.190 61.099 62.300 -0.018 0.000 0.832 128 V CB 1.773 33.573 31.823 -0.038 0.000 1.028 128 V HN 0.270 nan 8.190 nan 0.000 0.436 129 P HA 0.440 nan 4.420 nan 0.000 0.278 129 P C -0.852 176.458 177.300 0.016 0.000 1.238 129 P CA -0.306 62.799 63.100 0.008 0.000 0.794 129 P CB 1.677 33.383 31.700 0.010 0.000 0.955 130 V N 2.088 122.013 119.914 0.017 0.000 2.482 130 V HA 0.455 4.575 4.120 -0.000 0.000 0.295 130 V C 0.704 176.809 176.094 0.019 0.000 1.026 130 V CA -0.689 61.626 62.300 0.024 0.000 0.856 130 V CB 1.639 33.480 31.823 0.029 0.000 1.001 130 V HN 0.776 nan 8.190 nan 0.000 0.424 131 G N 3.158 111.970 108.800 0.020 0.000 2.367 131 G HA2 0.398 4.358 3.960 -0.000 0.000 0.280 131 G HA3 0.398 4.358 3.960 -0.000 0.000 0.280 131 G C 0.134 175.041 174.900 0.012 0.000 1.175 131 G CA 0.115 45.224 45.100 0.014 0.000 1.001 131 G HN 0.595 nan 8.290 nan 0.000 0.437 132 T N 3.751 118.311 114.554 0.009 0.000 2.875 132 T HA 0.529 4.879 4.350 -0.000 0.000 0.284 132 T C 0.146 174.847 174.700 0.001 0.000 0.995 132 T CA -0.560 61.544 62.100 0.007 0.000 1.060 132 T CB 1.604 70.477 68.868 0.008 0.000 0.967 132 T HN 0.102 nan 8.240 nan 0.000 0.476 133 L N 1.380 122.602 121.223 -0.002 0.000 2.299 133 L HA 0.753 5.093 4.340 -0.000 0.000 0.268 133 L C 0.894 177.758 176.870 -0.010 0.000 1.012 133 L CA -1.137 53.699 54.840 -0.008 0.000 0.816 133 L CB 0.801 42.851 42.059 -0.014 0.000 1.355 133 L HN 0.781 nan 8.230 nan 0.000 0.457 134 A N 0.459 123.270 122.820 -0.015 0.000 2.492 134 A HA 0.251 4.571 4.320 -0.000 0.000 0.236 134 A C 0.303 177.874 177.584 -0.021 0.000 1.078 134 A CA -0.157 51.870 52.037 -0.018 0.000 0.773 134 A CB -0.315 18.672 19.000 -0.022 0.000 1.023 134 A HN 0.549 nan 8.150 nan 0.000 0.504 135 I N 1.583 122.141 120.570 -0.020 0.000 2.683 135 I HA 0.357 4.527 4.170 -0.000 0.000 0.286 135 I C 1.289 177.385 176.117 -0.034 0.000 1.175 135 I CA 1.665 62.952 61.300 -0.022 0.000 1.429 135 I CB -0.526 37.463 38.000 -0.019 0.000 1.371 135 I HN 1.176 nan 8.210 nan 0.000 0.569 136 G N 4.175 112.954 108.800 -0.035 0.000 2.615 136 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.218 136 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.218 136 G C 0.650 175.499 174.900 -0.086 0.000 1.339 136 G CA 0.021 45.090 45.100 -0.052 0.000 0.884 136 G HN 0.890 nan 8.290 nan 0.000 0.559 137 A N -0.901 121.824 122.820 -0.157 0.000 1.917 137 A HA 0.051 4.371 4.320 -0.000 0.000 0.219 137 A C 2.839 180.262 177.584 -0.268 0.000 1.182 137 A CA 3.326 55.162 52.037 -0.336 0.000 0.633 137 A CB -0.993 17.589 19.000 -0.697 0.000 0.819 137 A HN 1.648 nan 8.150 nan 0.000 0.448 138 S N -0.635 114.957 115.700 -0.180 0.000 2.365 138 S HA -0.136 4.334 4.470 -0.000 0.000 0.225 138 S C 2.066 176.625 174.600 -0.070 0.000 1.039 138 S CA 1.429 59.566 58.200 -0.105 0.000 1.033 138 S CB -0.745 62.413 63.200 -0.069 0.000 0.887 138 S HN 0.814 nan 8.310 nan 0.000 0.447 139 G N 0.963 109.727 108.800 -0.060 0.000 2.408 139 G HA2 -0.022 3.938 3.960 -0.000 0.000 0.217 139 G HA3 -0.022 3.938 3.960 -0.000 0.000 0.217 139 G C 1.563 176.442 174.900 -0.036 0.000 1.150 139 G CA 0.936 46.012 45.100 -0.039 0.000 0.776 139 G HN 0.583 nan 8.290 nan 0.000 0.542 140 A N 0.928 123.726 122.820 -0.037 0.000 1.865 140 A HA -0.071 4.249 4.320 -0.000 0.000 0.217 140 A C 2.211 179.781 177.584 -0.024 0.000 1.191 140 A CA 2.244 54.272 52.037 -0.015 0.000 0.623 140 A CB -0.514 18.495 19.000 0.015 0.000 0.826 140 A HN 0.408 nan 8.150 nan 0.000 0.444 141 K N -0.600 119.783 120.400 -0.028 0.000 2.032 141 K HA -0.214 4.106 4.320 -0.000 0.000 0.209 141 K C 1.706 178.256 176.600 -0.084 0.000 1.048 141 K CA 1.805 58.068 56.287 -0.039 0.000 0.927 141 K CB -0.224 32.267 32.500 -0.014 0.000 0.712 141 K HN 0.416 nan 8.250 nan 0.000 0.441 142 N N 0.514 119.175 118.700 -0.065 0.000 2.244 142 N HA -0.097 4.643 4.740 -0.000 0.000 0.183 142 N C 1.523 176.989 175.510 -0.073 0.000 1.016 142 N CA 1.182 54.190 53.050 -0.070 0.000 0.866 142 N CB -0.321 38.142 38.487 -0.039 0.000 0.980 142 N HN 0.330 nan 8.380 nan 0.000 0.430 143 A N 0.814 123.600 122.820 -0.056 0.000 1.902 143 A HA 0.018 4.338 4.320 -0.000 0.000 0.217 143 A C 2.327 179.868 177.584 -0.072 0.000 1.181 143 A CA 1.852 53.861 52.037 -0.046 0.000 0.623 143 A CB -0.794 18.191 19.000 -0.024 0.000 0.818 143 A HN 0.298 nan 8.150 nan 0.000 0.443 144 A N -0.404 122.355 122.820 -0.101 0.000 1.898 144 A HA 0.001 4.321 4.320 -0.000 0.000 0.216 144 A C 2.169 179.639 177.584 -0.191 0.000 1.181 144 A CA 1.424 53.374 52.037 -0.145 0.000 0.620 144 A CB -0.570 18.329 19.000 -0.170 0.000 0.819 144 A HN 0.457 nan 8.150 nan 0.000 0.442 145 L N -1.099 119.985 121.223 -0.232 0.000 2.046 145 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 145 L C 2.532 179.299 176.870 -0.172 0.000 1.077 145 L CA 1.051 55.719 54.840 -0.287 0.000 0.747 145 L CB -0.425 41.429 42.059 -0.342 0.000 0.896 145 L HN 0.451 nan 8.230 nan 0.000 0.432 146 L N 0.016 121.170 121.223 -0.114 0.000 2.017 146 L HA -0.139 4.201 4.340 -0.000 0.000 0.208 146 L C 2.652 179.489 176.870 -0.055 0.000 1.073 146 L CA 2.042 56.842 54.840 -0.066 0.000 0.745 146 L CB -0.869 41.166 42.059 -0.041 0.000 0.894 146 L HN 0.159 nan 8.230 nan 0.000 0.432 147 A N -0.413 122.372 122.820 -0.059 0.000 1.917 147 A HA -0.210 4.110 4.320 -0.000 0.000 0.219 147 A C 2.462 180.006 177.584 -0.066 0.000 1.182 147 A CA 2.243 54.254 52.037 -0.044 0.000 0.633 147 A CB -1.264 17.709 19.000 -0.046 0.000 0.819 147 A HN 0.595 nan 8.150 nan 0.000 0.448 148 A N 0.220 122.974 122.820 -0.109 0.000 1.902 148 A HA -0.107 4.213 4.320 -0.000 0.000 0.217 148 A C 2.528 180.049 177.584 -0.105 0.000 1.181 148 A CA 2.478 54.439 52.037 -0.126 0.000 0.623 148 A CB -1.069 17.824 19.000 -0.179 0.000 0.818 148 A HN 1.118 nan 8.150 nan 0.000 0.443 149 S N -0.144 115.504 115.700 -0.086 0.000 2.419 149 S HA -0.107 4.363 4.470 -0.000 0.000 0.233 149 S C 1.832 176.415 174.600 -0.028 0.000 1.016 149 S CA 1.400 59.569 58.200 -0.052 0.000 0.974 149 S CB -0.692 62.485 63.200 -0.037 0.000 0.786 149 S HN 0.468 nan 8.310 nan 0.000 0.492 150 I N 1.247 121.808 120.570 -0.016 0.000 2.193 150 I HA -0.089 4.081 4.170 -0.000 0.000 0.240 150 I C 2.411 178.539 176.117 0.018 0.000 1.084 150 I CA 1.107 62.432 61.300 0.041 0.000 1.365 150 I CB -0.343 37.695 38.000 0.063 0.000 1.064 150 I HN 0.259 nan 8.210 nan 0.000 0.410 151 L N 0.504 121.661 121.223 -0.109 0.000 2.131 151 L HA -0.186 4.154 4.340 -0.000 0.000 0.210 151 L C 2.754 179.316 176.870 -0.514 0.000 1.092 151 L CA 1.122 55.722 54.840 -0.400 0.000 0.759 151 L CB -0.737 41.166 42.059 -0.260 0.000 0.903 151 L HN 0.245 nan 8.230 nan 0.000 0.435 152 A N 0.135 122.812 122.820 -0.238 0.000 2.019 152 A HA -0.150 4.170 4.320 -0.000 0.000 0.219 152 A C 2.234 179.751 177.584 -0.111 0.000 1.164 152 A CA 1.210 53.151 52.037 -0.159 0.000 0.644 152 A CB -0.631 18.321 19.000 -0.080 0.000 0.805 152 A HN 0.401 nan 8.150 nan 0.000 0.449 153 L N -1.765 119.427 121.223 -0.051 0.000 2.191 153 L HA -0.172 4.168 4.340 -0.000 0.000 0.212 153 L C 1.762 178.747 176.870 0.192 0.000 1.103 153 L CA 1.457 56.360 54.840 0.105 0.000 0.769 153 L CB -0.430 41.758 42.059 0.216 0.000 0.908 153 L HN 0.849 nan 8.230 nan 0.000 0.438 154 Y N -4.139 116.164 120.300 0.004 0.000 2.738 154 Y HA 0.430 4.980 4.550 -0.000 0.000 0.249 154 Y C 0.196 176.099 175.900 0.006 0.000 1.157 154 Y CA -0.996 57.107 58.100 0.005 0.000 1.189 154 Y CB -0.117 38.346 38.460 0.004 0.000 1.262 154 Y HN -0.066 nan 8.280 nan 0.000 0.554 155 N N 2.176 120.762 118.700 -0.190 0.000 2.648 155 N HA 0.325 5.065 4.740 -0.000 0.000 0.261 155 N C -2.603 172.861 175.510 -0.077 0.000 1.138 155 N CA -2.414 50.552 53.050 -0.140 0.000 0.804 155 N CB 1.940 40.287 38.487 -0.233 0.000 1.237 155 N HN -0.058 nan 8.380 nan 0.000 0.532 156 P HA -0.033 nan 4.420 nan 0.000 0.217 156 P C 1.034 178.326 177.300 -0.013 0.000 1.150 156 P CA 1.101 64.194 63.100 -0.012 0.000 0.832 156 P CB 0.369 32.071 31.700 0.004 0.000 0.787 157 A N -0.403 122.409 122.820 -0.014 0.000 1.877 157 A HA -0.185 4.135 4.320 -0.000 0.000 0.216 157 A C 2.146 179.722 177.584 -0.013 0.000 1.186 157 A CA 1.623 53.655 52.037 -0.009 0.000 0.620 157 A CB -1.667 17.330 19.000 -0.005 0.000 0.822 157 A HN 0.190 nan 8.150 nan 0.000 0.443 158 L N -0.249 120.953 121.223 -0.034 0.000 2.056 158 L HA -0.016 4.324 4.340 -0.000 0.000 0.207 158 L C 2.632 179.481 176.870 -0.035 0.000 1.078 158 L CA 2.160 56.975 54.840 -0.043 0.000 0.749 158 L CB -0.802 41.209 42.059 -0.080 0.000 0.901 158 L HN 0.340 nan 8.230 nan 0.000 0.433 159 A N -0.130 122.666 122.820 -0.041 0.000 1.917 159 A HA -0.230 4.090 4.320 -0.000 0.000 0.219 159 A C 2.474 180.061 177.584 0.004 0.000 1.182 159 A CA 2.270 54.293 52.037 -0.022 0.000 0.633 159 A CB -1.316 17.672 19.000 -0.019 0.000 0.819 159 A HN 0.628 nan 8.150 nan 0.000 0.448 160 A N -0.592 122.233 122.820 0.007 0.000 1.930 160 A HA -0.137 4.183 4.320 -0.000 0.000 0.217 160 A C 2.246 179.852 177.584 0.036 0.000 1.175 160 A CA 1.415 53.464 52.037 0.021 0.000 0.627 160 A CB -0.439 18.571 19.000 0.016 0.000 0.815 160 A HN 0.558 nan 8.150 nan 0.000 0.443 161 R N -1.213 119.308 120.500 0.035 0.000 2.092 161 R HA -0.070 4.270 4.340 -0.000 0.000 0.231 161 R C 2.063 178.424 176.300 0.101 0.000 1.119 161 R CA 1.321 57.458 56.100 0.061 0.000 0.970 161 R CB -0.491 29.836 30.300 0.046 0.000 0.864 161 R HN 0.497 nan 8.270 nan 0.000 0.440 162 L N 1.462 122.723 121.223 0.064 0.000 2.072 162 L HA -0.127 4.213 4.340 -0.000 0.000 0.205 162 L C 2.239 179.192 176.870 0.138 0.000 1.079 162 L CA 1.890 56.778 54.840 0.079 0.000 0.752 162 L CB -0.469 41.589 42.059 -0.003 0.000 0.906 162 L HN 0.018 nan 8.230 nan 0.000 0.436 163 E N -0.665 119.588 120.200 0.089 0.000 2.058 163 E HA -0.215 4.135 4.350 -0.000 0.000 0.194 163 E C 1.967 178.626 176.600 0.098 0.000 0.997 163 E CA 2.282 58.733 56.400 0.084 0.000 0.801 163 E CB -0.614 29.116 29.700 0.050 0.000 0.746 163 E HN 0.512 nan 8.360 nan 0.000 0.450 164 T N -0.317 114.294 114.554 0.095 0.000 2.684 164 T HA -0.193 4.157 4.350 -0.000 0.000 0.267 164 T C 1.231 175.990 174.700 0.098 0.000 1.036 164 T CA 1.517 63.664 62.100 0.078 0.000 1.148 164 T CB -0.722 68.187 68.868 0.068 0.000 0.863 164 T HN 0.459 nan 8.240 nan 0.000 0.436 165 W N 2.178 123.474 121.300 -0.006 0.000 2.335 165 W HA -0.145 4.515 4.660 -0.000 0.000 0.311 165 W C 2.429 178.944 176.519 -0.006 0.000 1.213 165 W CA 0.971 58.312 57.345 -0.006 0.000 1.274 165 W CB 0.023 29.479 29.460 -0.008 0.000 1.148 165 W HN -0.039 nan 8.180 nan 0.000 0.498 166 R N 0.084 120.820 120.500 0.394 0.000 2.092 166 R HA -0.082 4.258 4.340 -0.000 0.000 0.231 166 R C 2.210 178.538 176.300 0.046 0.000 1.119 166 R CA 1.512 57.770 56.100 0.264 0.000 0.970 166 R CB -1.620 28.818 30.300 0.229 0.000 0.864 166 R HN 0.332 nan 8.270 nan 0.000 0.440 167 A N 1.259 124.097 122.820 0.029 0.000 1.902 167 A HA -0.140 4.180 4.320 -0.000 0.000 0.217 167 A C 2.178 179.716 177.584 -0.076 0.000 1.181 167 A CA 1.093 53.120 52.037 -0.015 0.000 0.623 167 A CB -0.467 18.532 19.000 -0.000 0.000 0.818 167 A HN 0.217 nan 8.150 nan 0.000 0.443 168 L N -0.111 121.031 121.223 -0.135 0.000 2.056 168 L HA -0.160 4.180 4.340 -0.000 0.000 0.207 168 L C 2.495 179.206 176.870 -0.266 0.000 1.078 168 L CA 2.611 57.331 54.840 -0.200 0.000 0.749 168 L CB -0.840 41.070 42.059 -0.249 0.000 0.901 168 L HN 0.620 nan 8.230 nan 0.000 0.433 169 Q N -1.063 118.502 119.800 -0.392 0.000 2.045 169 Q HA -0.246 4.094 4.340 -0.000 0.000 0.206 169 Q C 1.913 177.810 176.000 -0.172 0.000 0.991 169 Q CA 2.916 58.500 55.803 -0.366 0.000 0.851 169 Q CB -0.267 28.219 28.738 -0.420 0.000 0.911 169 Q HN 0.566 nan 8.270 nan 0.000 0.418 170 T N 0.615 115.104 114.554 -0.108 0.000 2.652 170 T HA -0.148 4.202 4.350 -0.000 0.000 0.267 170 T C 1.790 176.454 174.700 -0.061 0.000 1.039 170 T CA 1.490 63.555 62.100 -0.059 0.000 1.153 170 T CB -0.501 68.349 68.868 -0.029 0.000 0.863 170 T HN 0.513 nan 8.240 nan 0.000 0.428 171 A N 0.976 123.754 122.820 -0.070 0.000 2.015 171 A HA -0.029 4.291 4.320 -0.000 0.000 0.219 171 A C 2.485 180.029 177.584 -0.066 0.000 1.163 171 A CA 1.591 53.592 52.037 -0.059 0.000 0.646 171 A CB -0.514 18.451 19.000 -0.058 0.000 0.806 171 A HN 0.436 nan 8.150 nan 0.000 0.448 172 S N -0.653 114.993 115.700 -0.089 0.000 2.496 172 S HA 0.089 4.559 4.470 -0.000 0.000 0.224 172 S C 0.615 175.174 174.600 -0.068 0.000 0.996 172 S CA -0.015 58.133 58.200 -0.087 0.000 0.927 172 S CB -0.152 62.976 63.200 -0.121 0.000 0.774 172 S HN 0.259 nan 8.310 nan 0.000 0.524 173 V N 4.789 124.666 119.914 -0.063 0.000 2.493 173 V HA 0.077 4.197 4.120 -0.000 0.000 0.292 173 V C -1.937 174.135 176.094 -0.036 0.000 1.016 173 V CA -1.256 61.016 62.300 -0.046 0.000 1.097 173 V CB -0.487 31.313 31.823 -0.038 0.000 0.947 173 V HN 0.221 nan 8.190 nan 0.000 0.479 174 P HA 0.177 nan 4.420 nan 0.000 0.271 174 P C 0.643 177.930 177.300 -0.021 0.000 1.233 174 P CA -0.305 62.780 63.100 -0.025 0.000 0.789 174 P CB 0.522 32.208 31.700 -0.022 0.000 0.951 175 N N -0.863 117.826 118.700 -0.018 0.000 2.415 175 N HA 0.002 4.742 4.740 -0.000 0.000 0.176 175 N C 0.221 175.723 175.510 -0.013 0.000 1.042 175 N CA 0.640 53.681 53.050 -0.015 0.000 0.902 175 N CB 0.131 38.610 38.487 -0.014 0.000 0.986 175 N HN 0.532 nan 8.380 nan 0.000 0.447 176 S N 0.332 116.024 115.700 -0.013 0.000 2.556 176 S HA 0.565 5.035 4.470 -0.000 0.000 0.271 176 S C -3.001 171.593 174.600 -0.011 0.000 1.135 176 S CA -1.129 57.064 58.200 -0.011 0.000 0.858 176 S CB 2.277 65.471 63.200 -0.010 0.000 1.114 176 S HN -0.131 nan 8.310 nan 0.000 0.468 177 P HA 0.420 nan 4.420 nan 0.000 0.274 177 P C -0.467 176.828 177.300 -0.009 0.000 1.231 177 P CA -0.509 62.585 63.100 -0.010 0.000 0.790 177 P CB 0.285 31.980 31.700 -0.009 0.000 0.951 178 I N 0.000 120.564 120.570 -0.010 0.000 2.984 178 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 178 I CA 0.000 61.295 61.300 -0.009 0.000 1.566 178 I CB 0.000 37.994 38.000 -0.009 0.000 1.214 178 I HN 0.000 nan 8.210 nan 0.000 0.494