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 2hf8_1_A DATA FIRST_RESID 11 DATA SEQUENCE KDILKANKRL ADKNRKLLNK HGVVAFDFXG AIGSGKTLLI EKLIDNLKDK DATA SEQUENCE YKIACIAGDV IAKFDAERXE KHGAKVVPLN TGKECHLDAH LVGHALEDLN DATA SEQUENCE LDEIDLLFIE NVGNLICPAD FDLGTHKRIV VISTTEGDDT IEKHPGIXKT DATA SEQUENCE ADLIVINKID LADAVGADIK KXENDAKRIN PDAEVVLLSL KTXEGFDKVL DATA SEQUENCE EFIEKSVKEV K 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 11 K HA 0.000 nan 4.320 nan 0.000 0.191 11 K C 0.000 176.603 176.600 0.006 0.000 0.988 11 K CA 0.000 56.295 56.287 0.014 0.000 0.838 11 K CB 0.000 32.514 32.500 0.023 0.000 1.064 12 D N 2.601 123.007 120.400 0.010 0.000 2.463 12 D HA 0.186 4.816 4.640 -0.017 0.000 0.224 12 D C 1.185 177.489 176.300 0.007 0.000 1.174 12 D CA -0.249 53.752 54.000 0.002 0.000 0.829 12 D CB 0.284 41.084 40.800 0.001 0.000 0.993 12 D HN 0.468 nan 8.370 nan 0.000 0.497 13 I N 0.343 120.926 120.570 0.022 0.000 2.099 13 I HA -0.244 3.916 4.170 -0.017 0.000 0.239 13 I C 2.235 178.363 176.117 0.019 0.000 1.066 13 I CA 1.170 62.506 61.300 0.059 0.000 1.324 13 I CB -0.866 37.205 38.000 0.118 0.000 1.037 13 I HN 0.153 nan 8.210 nan 0.000 0.401 14 L N 0.082 121.259 121.223 -0.075 0.000 2.201 14 L HA -0.183 4.147 4.340 -0.017 0.000 0.212 14 L C 2.411 179.226 176.870 -0.091 0.000 1.105 14 L CA 1.107 55.847 54.840 -0.167 0.000 0.775 14 L CB -0.539 41.378 42.059 -0.237 0.000 0.913 14 L HN 0.206 nan 8.230 nan 0.000 0.440 15 K N 0.364 120.734 120.400 -0.051 0.000 2.116 15 K HA 0.023 4.333 4.320 -0.017 0.000 0.203 15 K C 2.228 178.818 176.600 -0.016 0.000 1.052 15 K CA 1.138 57.405 56.287 -0.034 0.000 0.952 15 K CB -0.316 32.168 32.500 -0.027 0.000 0.729 15 K HN 0.187 nan 8.250 nan 0.000 0.446 16 A N 1.153 123.973 122.820 -0.001 0.000 1.929 16 A HA -0.169 4.141 4.320 -0.017 0.000 0.216 16 A C 2.024 179.625 177.584 0.028 0.000 1.176 16 A CA 1.749 53.791 52.037 0.010 0.000 0.628 16 A CB -0.700 18.306 19.000 0.011 0.000 0.816 16 A HN 0.367 nan 8.150 nan 0.000 0.444 17 N N -0.088 118.643 118.700 0.052 0.000 2.069 17 N HA -0.233 4.497 4.740 -0.017 0.000 0.191 17 N C 1.750 177.289 175.510 0.049 0.000 1.031 17 N CA 1.968 55.073 53.050 0.092 0.000 0.852 17 N CB -0.180 38.397 38.487 0.149 0.000 1.018 17 N HN 0.303 nan 8.380 nan 0.000 0.423 18 K N 1.132 121.536 120.400 0.007 0.000 2.063 18 K HA -0.040 4.269 4.320 -0.017 0.000 0.208 18 K C 1.863 178.460 176.600 -0.005 0.000 1.048 18 K CA 1.372 57.653 56.287 -0.009 0.000 0.928 18 K CB -0.194 32.288 32.500 -0.030 0.000 0.713 18 K HN 0.218 nan 8.250 nan 0.000 0.442 19 R N 0.054 120.552 120.500 -0.002 0.000 2.091 19 R HA -0.094 4.235 4.340 -0.017 0.000 0.238 19 R C 2.394 178.696 176.300 0.003 0.000 1.136 19 R CA 1.744 57.843 56.100 -0.002 0.000 0.959 19 R CB -0.572 29.727 30.300 -0.002 0.000 0.856 19 R HN 0.235 nan 8.270 nan 0.000 0.437 20 L N 0.086 121.319 121.223 0.018 0.000 2.156 20 L HA -0.077 4.252 4.340 -0.017 0.000 0.208 20 L C 2.703 179.584 176.870 0.018 0.000 1.095 20 L CA 0.911 55.767 54.840 0.027 0.000 0.770 20 L CB -0.585 41.512 42.059 0.062 0.000 0.914 20 L HN 0.235 nan 8.230 nan 0.000 0.439 21 A N 0.136 122.967 122.820 0.019 0.000 1.877 21 A HA -0.224 4.085 4.320 -0.017 0.000 0.216 21 A C 1.893 179.458 177.584 -0.031 0.000 1.186 21 A CA 1.931 53.968 52.037 -0.000 0.000 0.620 21 A CB -0.480 18.522 19.000 0.004 0.000 0.822 21 A HN 0.324 nan 8.150 nan 0.000 0.443 22 D N -0.142 120.241 120.400 -0.028 0.000 2.117 22 D HA -0.121 4.508 4.640 -0.017 0.000 0.197 22 D C 1.929 178.210 176.300 -0.033 0.000 0.987 22 D CA 1.391 55.369 54.000 -0.037 0.000 0.829 22 D CB -0.263 40.520 40.800 -0.027 0.000 0.961 22 D HN 0.509 nan 8.370 nan 0.000 0.460 23 K N 0.341 120.729 120.400 -0.020 0.000 2.057 23 K HA -0.092 4.217 4.320 -0.017 0.000 0.207 23 K C 1.836 178.425 176.600 -0.017 0.000 1.049 23 K CA 0.830 57.108 56.287 -0.015 0.000 0.931 23 K CB -0.029 32.466 32.500 -0.009 0.000 0.714 23 K HN 0.035 nan 8.250 nan 0.000 0.440 24 N N 0.997 119.683 118.700 -0.023 0.000 2.069 24 N HA -0.159 4.570 4.740 -0.017 0.000 0.191 24 N C 1.717 177.200 175.510 -0.044 0.000 1.031 24 N CA 1.229 54.263 53.050 -0.026 0.000 0.852 24 N CB -0.246 38.226 38.487 -0.025 0.000 1.018 24 N HN 0.153 nan 8.380 nan 0.000 0.423 25 R N 0.574 121.021 120.500 -0.089 0.000 2.091 25 R HA -0.113 4.217 4.340 -0.017 0.000 0.238 25 R C 1.998 178.262 176.300 -0.059 0.000 1.136 25 R CA 1.324 57.331 56.100 -0.155 0.000 0.959 25 R CB -0.081 30.092 30.300 -0.212 0.000 0.856 25 R HN 0.075 nan 8.270 nan 0.000 0.437 26 K N 0.912 121.293 120.400 -0.032 0.000 2.057 26 K HA -0.146 4.163 4.320 -0.017 0.000 0.207 26 K C 1.844 178.448 176.600 0.007 0.000 1.049 26 K CA 1.157 57.438 56.287 -0.009 0.000 0.931 26 K CB -0.480 32.012 32.500 -0.014 0.000 0.714 26 K HN 0.077 nan 8.250 nan 0.000 0.440 27 L N 0.544 121.782 121.223 0.024 0.000 2.046 27 L HA -0.040 4.290 4.340 -0.017 0.000 0.208 27 L C 1.924 178.878 176.870 0.141 0.000 1.077 27 L CA 1.591 56.478 54.840 0.078 0.000 0.747 27 L CB -0.411 41.699 42.059 0.084 0.000 0.896 27 L HN 0.262 nan 8.230 nan 0.000 0.432 28 L N -0.356 120.929 121.223 0.102 0.000 2.046 28 L HA -0.207 4.122 4.340 -0.017 0.000 0.208 28 L C 2.361 179.316 176.870 0.141 0.000 1.077 28 L CA 1.197 56.120 54.840 0.138 0.000 0.747 28 L CB -0.844 41.292 42.059 0.129 0.000 0.896 28 L HN 0.370 nan 8.230 nan 0.000 0.432 29 N N 0.248 119.016 118.700 0.114 0.000 2.120 29 N HA -0.196 4.534 4.740 -0.017 0.000 0.188 29 N C 1.818 177.330 175.510 0.004 0.000 1.024 29 N CA 1.121 54.218 53.050 0.078 0.000 0.852 29 N CB -0.168 38.365 38.487 0.077 0.000 1.003 29 N HN 0.174 nan 8.380 nan 0.000 0.424 30 K N 0.342 120.713 120.400 -0.049 0.000 2.113 30 K HA -0.098 4.211 4.320 -0.017 0.000 0.208 30 K C 1.080 177.498 176.600 -0.305 0.000 1.047 30 K CA 1.216 57.385 56.287 -0.197 0.000 0.928 30 K CB -0.010 32.317 32.500 -0.288 0.000 0.716 30 K HN 0.400 nan 8.250 nan 0.000 0.446 31 H N -1.661 117.418 119.070 0.015 0.000 2.520 31 H HA 0.217 4.762 4.556 -0.019 0.000 0.284 31 H C 0.551 175.886 175.328 0.012 0.000 1.037 31 H CA 0.584 56.639 56.048 0.013 0.000 1.168 31 H CB 0.624 30.394 29.762 0.013 0.000 1.497 31 H HN 0.370 nan 8.280 nan 0.000 0.547 32 G N 1.648 110.493 108.800 0.074 0.000 2.295 32 G HA2 -0.262 3.687 3.960 -0.017 0.000 0.287 32 G HA3 -0.262 3.687 3.960 -0.017 0.000 0.287 32 G C -0.022 174.899 174.900 0.035 0.000 1.055 32 G CA 0.423 45.546 45.100 0.039 0.000 0.922 32 G HN 0.218 nan 8.290 nan 0.000 0.503 33 V N -0.059 119.887 119.914 0.053 0.000 2.398 33 V HA 0.583 4.693 4.120 -0.017 0.000 0.286 33 V C 0.579 176.667 176.094 -0.011 0.000 1.026 33 V CA -0.915 61.406 62.300 0.034 0.000 0.868 33 V CB 1.980 33.845 31.823 0.070 0.000 0.982 33 V HN 0.268 nan 8.190 nan 0.000 0.443 34 V N 4.182 124.033 119.914 -0.104 0.000 2.370 34 V HA 0.765 4.875 4.120 -0.017 0.000 0.279 34 V C 0.439 176.488 176.094 -0.074 0.000 1.029 34 V CA -0.370 61.772 62.300 -0.264 0.000 0.870 34 V CB 1.364 32.980 31.823 -0.344 0.000 0.984 34 V HN 0.999 nan 8.190 nan 0.000 0.451 35 A N 5.238 128.084 122.820 0.043 0.000 2.337 35 A HA 0.932 5.242 4.320 -0.017 0.000 0.329 35 A C -1.143 176.324 177.584 -0.195 0.000 1.146 35 A CA -0.367 51.703 52.037 0.054 0.000 0.800 35 A CB 0.784 19.841 19.000 0.095 0.000 1.220 35 A HN 0.626 nan 8.150 nan 0.000 0.472 36 F N 0.952 121.060 119.950 0.264 0.000 2.529 36 F HA 0.367 4.886 4.527 -0.013 0.000 0.320 36 F C -0.079 175.787 175.800 0.111 0.000 1.118 36 F CA -0.616 57.469 58.000 0.143 0.000 0.915 36 F CB 2.169 41.234 39.000 0.109 0.000 1.161 36 F HN 0.547 nan 8.300 nan 0.000 0.445 37 D N 3.433 123.906 120.400 0.121 0.000 2.359 37 D HA 0.307 4.937 4.640 -0.017 0.000 0.230 37 D C -0.753 175.540 176.300 -0.011 0.000 1.118 37 D CA 0.017 54.089 54.000 0.119 0.000 0.844 37 D CB 0.361 41.210 40.800 0.082 0.000 1.059 37 D HN 0.139 nan 8.370 nan 0.000 0.493 41 A N -0.628 122.166 122.820 -0.043 0.000 2.250 41 A HA 0.700 5.009 4.320 -0.017 0.000 0.283 41 A C 0.497 178.063 177.584 -0.030 0.000 1.206 41 A CA -0.500 51.502 52.037 -0.059 0.000 0.840 41 A CB 0.079 19.032 19.000 -0.078 0.000 1.220 41 A HN 0.705 nan 8.150 nan 0.000 0.505 42 I N 0.680 121.232 120.570 -0.030 0.000 2.436 42 I HA 0.282 4.441 4.170 -0.017 0.000 0.289 42 I C 1.476 177.579 176.117 -0.023 0.000 1.083 42 I CA 1.765 63.052 61.300 -0.022 0.000 1.372 42 I CB -0.674 37.312 38.000 -0.023 0.000 1.408 42 I HN 1.089 nan 8.210 nan 0.000 0.516 43 G N 4.650 113.437 108.800 -0.022 0.000 2.153 43 G HA2 -0.305 3.645 3.960 -0.017 0.000 0.252 43 G HA3 -0.305 3.645 3.960 -0.017 0.000 0.252 43 G C 1.060 175.949 174.900 -0.018 0.000 0.994 43 G CA 0.602 45.688 45.100 -0.023 0.000 0.698 43 G HN 0.572 nan 8.290 nan 0.000 0.521 44 S N -0.690 115.002 115.700 -0.014 0.000 2.419 44 S HA 0.263 4.723 4.470 -0.017 0.000 0.235 44 S C 2.135 176.730 174.600 -0.007 0.000 1.019 44 S CA 1.956 60.150 58.200 -0.010 0.000 0.982 44 S CB -0.149 63.047 63.200 -0.007 0.000 0.789 44 S HN 2.260 nan 8.310 nan 0.000 0.490 45 G N 0.497 109.291 108.800 -0.010 0.000 2.148 45 G HA2 -0.138 3.812 3.960 -0.017 0.000 0.120 45 G HA3 -0.138 3.812 3.960 -0.017 0.000 0.120 45 G C 0.565 175.450 174.900 -0.026 0.000 1.034 45 G CA 0.124 45.213 45.100 -0.018 0.000 0.710 45 G HN 0.381 nan 8.290 nan 0.000 0.495 46 K N -0.065 120.324 120.400 -0.018 0.000 2.009 46 K HA -0.092 4.217 4.320 -0.017 0.000 0.210 46 K C 2.554 179.069 176.600 -0.143 0.000 1.049 46 K CA 2.027 58.291 56.287 -0.038 0.000 0.929 46 K CB -0.323 32.185 32.500 0.014 0.000 0.714 46 K HN 0.313 nan 8.250 nan 0.000 0.440 47 T N 1.985 116.479 114.554 -0.100 0.000 2.708 47 T HA -0.134 4.206 4.350 -0.017 0.000 0.266 47 T C 1.775 176.391 174.700 -0.139 0.000 1.037 47 T CA 1.053 63.085 62.100 -0.114 0.000 1.146 47 T CB -0.247 68.594 68.868 -0.046 0.000 0.865 47 T HN 0.056 nan 8.240 nan 0.000 0.435 48 L N 0.969 122.130 121.223 -0.103 0.000 2.083 48 L HA 0.074 4.404 4.340 -0.017 0.000 0.209 48 L C 2.117 178.905 176.870 -0.137 0.000 1.083 48 L CA 1.289 56.064 54.840 -0.109 0.000 0.752 48 L CB -0.830 41.186 42.059 -0.072 0.000 0.899 48 L HN 0.172 nan 8.230 nan 0.000 0.433 49 L N -0.602 120.547 121.223 -0.123 0.000 2.017 49 L HA -0.173 4.156 4.340 -0.017 0.000 0.208 49 L C 2.345 179.091 176.870 -0.207 0.000 1.073 49 L CA 1.843 56.629 54.840 -0.091 0.000 0.745 49 L CB -0.548 41.486 42.059 -0.042 0.000 0.894 49 L HN 0.266 nan 8.230 nan 0.000 0.432 50 I N -0.459 119.867 120.570 -0.408 0.000 2.163 50 I HA -0.310 3.850 4.170 -0.017 0.000 0.243 50 I C 2.443 178.401 176.117 -0.266 0.000 1.085 50 I CA 1.512 62.506 61.300 -0.509 0.000 1.347 50 I CB -0.385 37.281 38.000 -0.557 0.000 1.044 50 I HN 0.376 nan 8.210 nan 0.000 0.408 51 E N 0.704 120.725 120.200 -0.298 0.000 2.070 51 E HA -0.247 4.092 4.350 -0.017 0.000 0.197 51 E C 2.179 178.543 176.600 -0.393 0.000 1.004 51 E CA 1.166 57.255 56.400 -0.518 0.000 0.805 51 E CB -0.010 29.349 29.700 -0.567 0.000 0.744 51 E HN 0.325 nan 8.360 nan 0.000 0.451 52 K N 0.554 120.815 120.400 -0.230 0.000 2.097 52 K HA -0.097 4.213 4.320 -0.017 0.000 0.205 52 K C 2.264 178.934 176.600 0.116 0.000 1.050 52 K CA 0.754 56.941 56.287 -0.167 0.000 0.938 52 K CB -0.378 31.882 32.500 -0.401 0.000 0.718 52 K HN 0.201 nan 8.250 nan 0.000 0.442 53 L N 0.533 121.862 121.223 0.176 0.000 2.046 53 L HA -0.154 4.176 4.340 -0.017 0.000 0.208 53 L C 2.437 179.469 176.870 0.271 0.000 1.077 53 L CA 0.976 55.959 54.840 0.238 0.000 0.747 53 L CB -0.483 41.540 42.059 -0.060 0.000 0.896 53 L HN 0.056 nan 8.230 nan 0.000 0.432 54 I N -0.057 120.643 120.570 0.217 0.000 2.091 54 I HA -0.347 3.812 4.170 -0.017 0.000 0.239 54 I C 2.176 178.397 176.117 0.172 0.000 1.061 54 I CA 1.463 62.891 61.300 0.213 0.000 1.317 54 I CB -0.508 37.575 38.000 0.138 0.000 1.031 54 I HN 0.264 nan 8.210 nan 0.000 0.401 55 D N 0.774 121.252 120.400 0.130 0.000 2.158 55 D HA -0.181 4.449 4.640 -0.017 0.000 0.197 55 D C 1.699 178.085 176.300 0.142 0.000 0.995 55 D CA 1.301 55.386 54.000 0.142 0.000 0.846 55 D CB -0.399 40.468 40.800 0.111 0.000 0.941 55 D HN 0.384 nan 8.370 nan 0.000 0.456 56 N N -0.541 118.270 118.700 0.185 0.000 2.299 56 N HA 0.113 4.842 4.740 -0.017 0.000 0.187 56 N C 1.289 176.917 175.510 0.198 0.000 1.099 56 N CA 0.073 53.246 53.050 0.206 0.000 0.867 56 N CB 1.113 39.798 38.487 0.329 0.000 0.974 56 N HN 0.240 nan 8.380 nan 0.000 0.477 57 L N 0.459 121.813 121.223 0.218 0.000 2.878 57 L HA 0.144 4.473 4.340 -0.017 0.000 0.253 57 L C 2.011 179.013 176.870 0.219 0.000 1.135 57 L CA 0.083 55.078 54.840 0.258 0.000 0.943 57 L CB 0.261 42.534 42.059 0.356 0.000 1.307 57 L HN 0.006 nan 8.230 nan 0.000 0.545 58 K N 0.485 120.984 120.400 0.165 0.000 2.280 58 K HA -0.174 4.135 4.320 -0.017 0.000 0.202 58 K C 1.196 177.838 176.600 0.069 0.000 1.047 58 K CA 1.603 57.963 56.287 0.121 0.000 0.942 58 K CB -0.334 32.231 32.500 0.108 0.000 0.739 58 K HN 0.403 nan 8.250 nan 0.000 0.457 59 D N 1.294 121.724 120.400 0.051 0.000 2.264 59 D HA -0.201 4.428 4.640 -0.017 0.000 0.208 59 D C 1.731 178.000 176.300 -0.052 0.000 0.966 59 D CA 0.986 54.990 54.000 0.007 0.000 0.864 59 D CB 0.088 40.895 40.800 0.012 0.000 0.933 59 D HN 0.379 nan 8.370 nan 0.000 0.499 60 K N -1.231 119.108 120.400 -0.101 0.000 2.350 60 K HA 0.069 4.378 4.320 -0.017 0.000 0.196 60 K C -0.279 176.018 176.600 -0.506 0.000 1.084 60 K CA 0.009 56.090 56.287 -0.343 0.000 0.967 60 K CB 0.686 32.902 32.500 -0.474 0.000 0.950 60 K HN 0.028 nan 8.250 nan 0.000 0.512 61 Y N 0.848 121.161 120.300 0.020 0.000 2.512 61 Y HA 0.340 4.880 4.550 -0.016 0.000 0.348 61 Y C -0.806 175.090 175.900 -0.007 0.000 0.990 61 Y CA -1.231 56.872 58.100 0.005 0.000 1.033 61 Y CB 1.714 40.175 38.460 0.001 0.000 1.259 61 Y HN -0.333 nan 8.280 nan 0.000 0.461 62 K N 3.427 123.918 120.400 0.152 0.000 2.312 62 K HA 0.465 4.775 4.320 -0.017 0.000 0.287 62 K C -1.096 175.520 176.600 0.026 0.000 1.062 62 K CA 0.039 56.369 56.287 0.071 0.000 0.934 62 K CB 0.539 33.067 32.500 0.046 0.000 1.027 62 K HN 0.469 nan 8.250 nan 0.000 0.478 63 I N 2.449 123.011 120.570 -0.012 0.000 2.404 63 I HA 0.397 4.557 4.170 -0.017 0.000 0.293 63 I C -0.221 175.843 176.117 -0.088 0.000 0.992 63 I CA -0.666 60.560 61.300 -0.123 0.000 1.149 63 I CB 1.943 39.849 38.000 -0.157 0.000 1.315 63 I HN 0.600 nan 8.210 nan 0.000 0.446 64 A N 5.132 127.880 122.820 -0.120 0.000 2.354 64 A HA 0.881 5.191 4.320 -0.017 0.000 0.321 64 A C -1.104 176.463 177.584 -0.028 0.000 1.125 64 A CA -0.428 51.579 52.037 -0.049 0.000 0.799 64 A CB 1.445 20.428 19.000 -0.027 0.000 1.293 64 A HN 0.782 nan 8.150 nan 0.000 0.452 65 C N 0.391 119.711 119.300 0.034 0.000 2.712 65 C HA 0.699 5.149 4.460 -0.017 0.000 0.308 65 C C -0.466 174.572 174.990 0.080 0.000 1.201 65 C CA -0.434 58.639 59.018 0.090 0.000 1.554 65 C CB 0.865 28.668 27.740 0.104 0.000 2.117 65 C HN 0.708 nan 8.230 nan 0.000 0.480 66 I N 2.278 122.913 120.570 0.107 0.000 2.406 66 I HA 0.580 4.739 4.170 -0.017 0.000 0.290 66 I C 0.123 176.293 176.117 0.089 0.000 0.999 66 I CA -0.122 61.228 61.300 0.084 0.000 1.124 66 I CB 1.430 39.482 38.000 0.086 0.000 1.289 66 I HN 0.783 nan 8.210 nan 0.000 0.441 67 A N 5.000 127.858 122.820 0.062 0.000 2.285 67 A HA 0.769 5.078 4.320 -0.017 0.000 0.310 67 A C 0.006 177.619 177.584 0.048 0.000 1.266 67 A CA -0.490 51.581 52.037 0.057 0.000 0.832 67 A CB 0.752 19.780 19.000 0.047 0.000 1.163 67 A HN 0.812 nan 8.150 nan 0.000 0.499 68 G N 1.350 110.182 108.800 0.053 0.000 2.368 68 G HA2 0.582 4.532 3.960 -0.017 0.000 0.320 68 G HA3 0.582 4.532 3.960 -0.017 0.000 0.320 68 G C -1.186 173.737 174.900 0.037 0.000 1.158 68 G CA -0.170 44.953 45.100 0.037 0.000 0.912 68 G HN 0.635 nan 8.290 nan 0.000 0.456 69 D N 0.785 121.203 120.400 0.031 0.000 2.710 69 D HA 0.101 4.731 4.640 -0.017 0.000 0.276 69 D C 1.442 177.762 176.300 0.033 0.000 1.267 69 D CA -0.582 53.441 54.000 0.037 0.000 0.772 69 D CB 1.513 42.353 40.800 0.066 0.000 1.299 69 D HN 0.140 nan 8.370 nan 0.000 0.421 70 V N 0.512 120.447 119.914 0.034 0.000 2.236 70 V HA -0.154 3.956 4.120 -0.017 0.000 0.255 70 V C 1.121 177.248 176.094 0.055 0.000 1.068 70 V CA 1.657 63.978 62.300 0.034 0.000 1.044 70 V CB -0.496 31.350 31.823 0.038 0.000 0.653 70 V HN 0.467 nan 8.190 nan 0.000 0.448 71 I N -0.335 120.302 120.570 0.113 0.000 2.437 71 I HA 0.450 4.610 4.170 -0.017 0.000 0.279 71 I C 0.868 177.065 176.117 0.133 0.000 1.028 71 I CA -0.097 61.278 61.300 0.124 0.000 1.142 71 I CB 1.450 39.591 38.000 0.234 0.000 1.266 71 I HN 0.069 nan 8.210 nan 0.000 0.461 72 A N 6.114 128.958 122.820 0.039 0.000 2.119 72 A HA -0.119 4.191 4.320 -0.017 0.000 0.217 72 A C 2.263 179.847 177.584 0.000 0.000 1.153 72 A CA 1.049 53.108 52.037 0.036 0.000 0.692 72 A CB -0.272 18.735 19.000 0.011 0.000 0.799 72 A HN 0.837 nan 8.150 nan 0.000 0.458 73 K N -0.794 119.536 120.400 -0.117 0.000 2.063 73 K HA -0.170 4.139 4.320 -0.017 0.000 0.208 73 K C 1.522 178.009 176.600 -0.189 0.000 1.048 73 K CA 1.802 57.961 56.287 -0.212 0.000 0.928 73 K CB -0.716 31.572 32.500 -0.353 0.000 0.713 73 K HN 0.332 nan 8.250 nan 0.000 0.442 74 F N 2.491 122.442 119.950 0.002 0.000 2.065 74 F HA -0.202 4.314 4.527 -0.018 0.000 0.298 74 F C 2.039 177.842 175.800 0.006 0.000 1.112 74 F CA 1.620 59.622 58.000 0.002 0.000 1.212 74 F CB -0.380 38.620 39.000 -0.000 0.000 0.975 74 F HN 0.097 nan 8.300 nan 0.000 0.476 75 D N -0.187 120.327 120.400 0.191 0.000 2.213 75 D HA 0.001 4.630 4.640 -0.017 0.000 0.205 75 D C 2.265 178.605 176.300 0.067 0.000 0.961 75 D CA 1.075 55.139 54.000 0.106 0.000 0.853 75 D CB -0.605 40.244 40.800 0.082 0.000 0.967 75 D HN 0.188 nan 8.370 nan 0.000 0.496 76 A N 1.198 124.046 122.820 0.047 0.000 1.883 76 A HA -0.244 4.065 4.320 -0.017 0.000 0.217 76 A C 2.051 179.653 177.584 0.030 0.000 1.186 76 A CA 1.638 53.691 52.037 0.027 0.000 0.624 76 A CB -0.611 18.390 19.000 0.002 0.000 0.822 76 A HN 0.196 nan 8.150 nan 0.000 0.444 77 E N -0.317 119.894 120.200 0.018 0.000 2.110 77 E HA -0.115 4.225 4.350 -0.017 0.000 0.193 77 E C 1.218 177.850 176.600 0.053 0.000 0.988 77 E CA 0.384 56.795 56.400 0.019 0.000 0.804 77 E CB -0.077 29.621 29.700 -0.003 0.000 0.745 77 E HN 0.511 nan 8.360 nan 0.000 0.458 81 K N 1.282 121.700 120.400 0.031 0.000 2.442 81 K HA -0.038 4.271 4.320 -0.017 0.000 0.198 81 K C 1.146 177.642 176.600 -0.174 0.000 1.044 81 K CA 1.353 57.596 56.287 -0.073 0.000 0.948 81 K CB -0.133 32.299 32.500 -0.114 0.000 0.762 81 K HN 0.219 nan 8.250 nan 0.000 0.472 82 H N -0.151 118.929 119.070 0.017 0.000 2.539 82 H HA 0.130 4.676 4.556 -0.017 0.000 0.269 82 H C 0.931 176.276 175.328 0.029 0.000 0.980 82 H CA 0.657 56.719 56.048 0.024 0.000 1.152 82 H CB 0.985 30.766 29.762 0.032 0.000 1.407 82 H HN 0.625 nan 8.280 nan 0.000 0.564 83 G N 0.743 109.599 108.800 0.093 0.000 2.175 83 G HA2 -0.249 3.701 3.960 -0.017 0.000 0.244 83 G HA3 -0.249 3.701 3.960 -0.017 0.000 0.244 83 G C 0.464 175.401 174.900 0.062 0.000 0.982 83 G CA 0.116 45.252 45.100 0.061 0.000 0.641 83 G HN 0.639 nan 8.290 nan 0.000 0.527 84 A N -0.158 122.710 122.820 0.080 0.000 2.327 84 A HA 0.735 5.045 4.320 -0.017 0.000 0.283 84 A C 0.459 178.067 177.584 0.041 0.000 1.127 84 A CA 0.350 52.422 52.037 0.058 0.000 0.810 84 A CB 0.714 19.757 19.000 0.070 0.000 1.066 84 A HN 0.736 nan 8.150 nan 0.000 0.492 85 K N 1.500 121.915 120.400 0.024 0.000 2.368 85 K HA 0.416 4.725 4.320 -0.017 0.000 0.282 85 K C -0.929 175.684 176.600 0.022 0.000 1.035 85 K CA 0.365 56.662 56.287 0.017 0.000 0.973 85 K CB 0.387 32.891 32.500 0.007 0.000 0.957 85 K HN 0.366 nan 8.250 nan 0.000 0.474 86 V N 4.804 124.731 119.914 0.022 0.000 2.604 86 V HA 0.410 4.520 4.120 -0.017 0.000 0.305 86 V C -0.825 175.280 176.094 0.018 0.000 1.043 86 V CA -1.104 61.213 62.300 0.027 0.000 0.888 86 V CB 1.989 33.832 31.823 0.032 0.000 0.995 86 V HN 0.513 nan 8.190 nan 0.000 0.429 87 V N 6.566 126.494 119.914 0.022 0.000 2.347 87 V HA 0.415 4.525 4.120 -0.017 0.000 0.280 87 V C -2.210 173.894 176.094 0.017 0.000 1.021 87 V CA -1.645 60.664 62.300 0.015 0.000 0.847 87 V CB 1.695 33.528 31.823 0.017 0.000 0.990 87 V HN 0.755 nan 8.190 nan 0.000 0.444 88 P HA 0.452 nan 4.420 nan 0.000 0.282 88 P C -1.061 176.239 177.300 -0.000 0.000 1.249 88 P CA -0.440 62.663 63.100 0.004 0.000 0.806 88 P CB 1.420 33.114 31.700 -0.011 0.000 0.984 89 L N 2.911 124.137 121.223 0.004 0.000 2.388 89 L HA 0.331 4.660 4.340 -0.017 0.000 0.267 89 L C 0.057 176.922 176.870 -0.009 0.000 0.995 89 L CA -0.657 54.179 54.840 -0.007 0.000 0.864 89 L CB 1.079 43.136 42.059 -0.003 0.000 1.216 89 L HN 0.226 nan 8.230 nan 0.000 0.430 90 N N 1.697 120.387 118.700 -0.017 0.000 2.431 90 N HA 0.047 4.776 4.740 -0.017 0.000 0.265 90 N C 1.141 176.634 175.510 -0.029 0.000 1.184 90 N CA 0.086 53.127 53.050 -0.016 0.000 0.943 90 N CB 1.599 40.074 38.487 -0.020 0.000 1.080 90 N HN 0.603 nan 8.380 nan 0.000 0.477 91 T N -0.952 113.584 114.554 -0.030 0.000 3.051 91 T HA 0.192 4.531 4.350 -0.017 0.000 0.255 91 T C 1.283 175.949 174.700 -0.057 0.000 1.085 91 T CA 0.387 62.452 62.100 -0.059 0.000 1.109 91 T CB 0.090 68.915 68.868 -0.072 0.000 0.921 91 T HN 0.585 nan 8.240 nan 0.000 0.488 92 G N 2.540 111.321 108.800 -0.031 0.000 2.574 92 G HA2 -0.369 3.581 3.960 -0.017 0.000 0.301 92 G HA3 -0.369 3.581 3.960 -0.017 0.000 0.301 92 G C 0.723 175.607 174.900 -0.027 0.000 1.166 92 G CA 0.468 45.554 45.100 -0.024 0.000 0.971 92 G HN 0.492 nan 8.290 nan 0.000 0.542 93 K N 1.403 121.784 120.400 -0.033 0.000 2.426 93 K HA 0.209 4.519 4.320 -0.017 0.000 0.193 93 K C 0.869 177.441 176.600 -0.048 0.000 1.028 93 K CA 0.348 56.618 56.287 -0.028 0.000 1.047 93 K CB 0.344 32.833 32.500 -0.018 0.000 0.821 93 K HN 0.470 nan 8.250 nan 0.000 0.513 94 E N 0.465 120.611 120.200 -0.091 0.000 2.373 94 E HA -0.051 4.288 4.350 -0.017 0.000 0.267 94 E C 0.435 176.946 176.600 -0.148 0.000 1.032 94 E CA -0.276 56.021 56.400 -0.172 0.000 0.889 94 E CB 0.596 30.123 29.700 -0.287 0.000 0.984 94 E HN 0.299 nan 8.360 nan 0.000 0.425 95 C N 4.775 124.007 119.300 -0.114 0.000 2.754 95 C HA 0.402 4.852 4.460 -0.017 0.000 0.276 95 C C 0.168 175.191 174.990 0.056 0.000 1.264 95 C CA -0.583 58.439 59.018 0.008 0.000 1.700 95 C CB -1.713 26.080 27.740 0.088 0.000 1.885 95 C HN 0.672 nan 8.230 nan 0.000 0.607 96 H N -1.935 117.069 119.070 -0.111 0.000 3.037 96 H HA 0.567 5.113 4.556 -0.017 0.000 0.336 96 H C -1.784 173.441 175.328 -0.172 0.000 1.323 96 H CA -1.080 54.881 56.048 -0.145 0.000 1.159 96 H CB 0.379 29.986 29.762 -0.259 0.000 1.882 96 H HN 0.141 nan 8.280 nan 0.000 0.535 97 L N 1.374 122.580 121.223 -0.029 0.000 2.439 97 L HA 0.305 4.634 4.340 -0.017 0.000 0.259 97 L C -0.054 176.846 176.870 0.051 0.000 1.129 97 L CA -0.358 54.462 54.840 -0.033 0.000 0.803 97 L CB 1.086 43.167 42.059 0.037 0.000 1.161 97 L HN 0.756 nan 8.230 nan 0.000 0.462 98 D N -0.099 120.333 120.400 0.054 0.000 2.531 98 D HA 0.416 5.045 4.640 -0.017 0.000 0.244 98 D C 0.263 176.656 176.300 0.156 0.000 1.090 98 D CA -0.424 53.674 54.000 0.163 0.000 0.989 98 D CB 1.517 42.425 40.800 0.180 0.000 1.433 98 D HN 0.429 nan 8.370 nan 0.000 0.492 99 A N -0.229 122.703 122.820 0.187 0.000 1.978 99 A HA -0.254 4.056 4.320 -0.017 0.000 0.220 99 A C 1.950 179.614 177.584 0.134 0.000 1.170 99 A CA 1.890 54.005 52.037 0.131 0.000 0.636 99 A CB -1.358 17.710 19.000 0.112 0.000 0.810 99 A HN 0.805 nan 8.150 nan 0.000 0.448 100 H N -0.739 118.375 119.070 0.072 0.000 2.267 100 H HA -0.154 4.393 4.556 -0.015 0.000 0.297 100 H C 1.879 177.272 175.328 0.109 0.000 1.080 100 H CA 1.837 57.929 56.048 0.072 0.000 1.278 100 H CB -0.082 29.742 29.762 0.103 0.000 1.365 100 H HN 0.331 nan 8.280 nan 0.000 0.489 101 L N 0.575 121.767 121.223 -0.051 0.000 2.046 101 L HA -0.161 4.168 4.340 -0.017 0.000 0.208 101 L C 2.900 179.759 176.870 -0.018 0.000 1.077 101 L CA 0.875 55.661 54.840 -0.089 0.000 0.747 101 L CB -0.846 41.182 42.059 -0.051 0.000 0.896 101 L HN 0.179 nan 8.230 nan 0.000 0.432 102 V N -0.341 119.580 119.914 0.012 0.000 2.343 102 V HA -0.219 3.890 4.120 -0.017 0.000 0.247 102 V C 2.567 178.659 176.094 -0.004 0.000 1.051 102 V CA 1.790 64.103 62.300 0.022 0.000 1.036 102 V CB -1.397 30.452 31.823 0.044 0.000 0.654 102 V HN 0.578 nan 8.190 nan 0.000 0.451 103 G N -1.076 107.700 108.800 -0.040 0.000 2.440 103 G HA2 -0.274 3.676 3.960 -0.017 0.000 0.218 103 G HA3 -0.274 3.676 3.960 -0.017 0.000 0.218 103 G C 1.425 176.226 174.900 -0.166 0.000 1.154 103 G CA 0.935 45.969 45.100 -0.110 0.000 0.767 103 G HN 0.575 nan 8.290 nan 0.000 0.552 104 H N 0.505 119.539 119.070 -0.060 0.000 2.428 104 H HA 0.121 4.668 4.556 -0.016 0.000 0.296 104 H C 2.928 178.229 175.328 -0.046 0.000 1.062 104 H CA 0.972 56.981 56.048 -0.066 0.000 1.350 104 H CB -0.280 29.407 29.762 -0.126 0.000 1.403 104 H HN 0.391 nan 8.280 nan 0.000 0.533 105 A N 1.336 124.195 122.820 0.064 0.000 1.933 105 A HA -0.118 4.192 4.320 -0.017 0.000 0.218 105 A C 2.614 180.210 177.584 0.020 0.000 1.175 105 A CA 0.931 52.989 52.037 0.034 0.000 0.628 105 A CB -0.884 18.132 19.000 0.027 0.000 0.814 105 A HN 0.287 nan 8.150 nan 0.000 0.444 106 L N -0.690 120.538 121.223 0.009 0.000 2.127 106 L HA -0.224 4.106 4.340 -0.017 0.000 0.211 106 L C 2.398 179.260 176.870 -0.013 0.000 1.089 106 L CA 1.554 56.391 54.840 -0.005 0.000 0.757 106 L CB -0.648 41.405 42.059 -0.011 0.000 0.899 106 L HN 0.483 nan 8.230 nan 0.000 0.434 107 E N -0.076 120.124 120.200 0.001 0.000 2.204 107 E HA -0.196 4.144 4.350 -0.017 0.000 0.195 107 E C 1.148 177.749 176.600 0.002 0.000 0.990 107 E CA 0.959 57.364 56.400 0.008 0.000 0.821 107 E CB -0.002 29.727 29.700 0.047 0.000 0.750 107 E HN 0.449 nan 8.360 nan 0.000 0.477 108 D N -0.057 120.346 120.400 0.005 0.000 2.340 108 D HA 0.065 4.694 4.640 -0.017 0.000 0.220 108 D C 0.071 176.364 176.300 -0.011 0.000 1.039 108 D CA 0.436 54.436 54.000 -0.001 0.000 0.866 108 D CB 0.279 41.081 40.800 0.004 0.000 0.913 108 D HN 0.108 nan 8.370 nan 0.000 0.523 109 L N 0.655 121.865 121.223 -0.022 0.000 2.331 109 L HA 0.306 4.635 4.340 -0.017 0.000 0.275 109 L C 0.505 177.339 176.870 -0.060 0.000 1.022 109 L CA -0.902 53.918 54.840 -0.032 0.000 0.812 109 L CB 1.293 43.335 42.059 -0.028 0.000 1.257 109 L HN -0.291 nan 8.230 nan 0.000 0.435 110 N N 2.544 121.210 118.700 -0.057 0.000 2.602 110 N HA 0.186 4.916 4.740 -0.017 0.000 0.238 110 N C 0.630 176.078 175.510 -0.102 0.000 1.084 110 N CA -0.017 52.985 53.050 -0.080 0.000 0.952 110 N CB 0.565 39.024 38.487 -0.047 0.000 1.244 110 N HN 0.595 nan 8.380 nan 0.000 0.512 111 L N 0.947 122.054 121.223 -0.193 0.000 2.362 111 L HA -0.057 4.273 4.340 -0.017 0.000 0.219 111 L C 1.051 177.860 176.870 -0.102 0.000 1.134 111 L CA 0.677 55.404 54.840 -0.188 0.000 0.807 111 L CB -0.014 41.846 42.059 -0.331 0.000 0.927 111 L HN 0.359 nan 8.230 nan 0.000 0.447 112 D N -0.103 120.238 120.400 -0.099 0.000 2.317 112 D HA -0.077 4.552 4.640 -0.017 0.000 0.211 112 D C 1.343 177.656 176.300 0.023 0.000 0.966 112 D CA 0.814 54.832 54.000 0.030 0.000 0.876 112 D CB 0.253 41.086 40.800 0.055 0.000 0.927 112 D HN 0.291 nan 8.370 nan 0.000 0.519 113 E N 0.340 120.538 120.200 -0.003 0.000 2.496 113 E HA 0.143 4.483 4.350 -0.017 0.000 0.202 113 E C 0.075 176.679 176.600 0.008 0.000 1.021 113 E CA -0.172 56.231 56.400 0.006 0.000 1.015 113 E CB 1.105 30.804 29.700 -0.001 0.000 1.102 113 E HN 0.172 nan 8.360 nan 0.000 0.452 114 I N 0.724 121.300 120.570 0.010 0.000 2.533 114 I HA 0.186 4.346 4.170 -0.017 0.000 0.290 114 I C 0.617 176.750 176.117 0.026 0.000 1.056 114 I CA -0.460 60.844 61.300 0.007 0.000 1.057 114 I CB 2.124 40.115 38.000 -0.015 0.000 1.240 114 I HN -0.191 nan 8.210 nan 0.000 0.423 115 D N 4.429 124.850 120.400 0.035 0.000 2.431 115 D HA 0.261 4.891 4.640 -0.017 0.000 0.235 115 D C 0.379 176.651 176.300 -0.047 0.000 0.980 115 D CA 0.964 54.996 54.000 0.053 0.000 0.912 115 D CB 1.143 42.073 40.800 0.215 0.000 1.056 115 D HN 0.265 nan 8.370 nan 0.000 0.494 116 L N 1.192 122.342 121.223 -0.121 0.000 2.362 116 L HA 0.460 4.789 4.340 -0.017 0.000 0.271 116 L C -1.105 175.614 176.870 -0.252 0.000 1.002 116 L CA -1.015 53.691 54.840 -0.222 0.000 0.818 116 L CB 2.742 44.533 42.059 -0.447 0.000 1.298 116 L HN -0.127 nan 8.230 nan 0.000 0.420 117 L N 2.980 124.140 121.223 -0.105 0.000 2.349 117 L HA 0.545 4.875 4.340 -0.017 0.000 0.278 117 L C -1.382 175.632 176.870 0.241 0.000 0.996 117 L CA 0.171 55.003 54.840 -0.014 0.000 0.825 117 L CB 1.097 43.197 42.059 0.070 0.000 1.243 117 L HN 0.273 nan 8.230 nan 0.000 0.412 118 F N 6.169 126.279 119.950 0.266 0.000 2.411 118 F HA 0.511 5.026 4.527 -0.019 0.000 0.352 118 F C 0.132 176.096 175.800 0.275 0.000 1.123 118 F CA -0.846 57.378 58.000 0.374 0.000 1.044 118 F CB 1.293 40.389 39.000 0.160 0.000 1.135 118 F HN 0.269 nan 8.300 nan 0.000 0.461 119 I N 3.213 124.134 120.570 0.585 0.000 2.328 119 I HA 0.161 4.320 4.170 -0.017 0.000 0.287 119 I C -0.172 176.169 176.117 0.373 0.000 1.012 119 I CA -0.460 61.056 61.300 0.361 0.000 1.195 119 I CB 1.538 39.697 38.000 0.265 0.000 1.350 119 I HN 0.616 nan 8.210 nan 0.000 0.464 120 E N 6.496 126.825 120.200 0.215 0.000 2.105 120 E HA 0.119 4.458 4.350 -0.017 0.000 0.285 120 E C -0.343 176.341 176.600 0.140 0.000 1.055 120 E CA -0.435 56.063 56.400 0.163 0.000 0.843 120 E CB 0.704 30.436 29.700 0.054 0.000 1.067 120 E HN 0.479 nan 8.360 nan 0.000 0.398 121 N N 2.469 121.263 118.700 0.156 0.000 2.381 121 N HA 0.066 4.796 4.740 -0.017 0.000 0.254 121 N C -0.384 175.175 175.510 0.081 0.000 1.264 121 N CA -0.276 52.843 53.050 0.115 0.000 0.942 121 N CB 1.078 39.639 38.487 0.123 0.000 1.190 121 N HN 0.332 nan 8.380 nan 0.000 0.495 122 V N -0.916 119.035 119.914 0.061 0.000 2.872 122 V HA 0.332 4.442 4.120 -0.017 0.000 0.307 122 V C 1.067 177.185 176.094 0.041 0.000 1.072 122 V CA -0.748 61.577 62.300 0.042 0.000 1.148 122 V CB -0.252 31.586 31.823 0.025 0.000 0.954 122 V HN 0.602 nan 8.190 nan 0.000 0.490 123 G N 3.077 111.893 108.800 0.026 0.000 2.367 123 G HA2 0.394 4.344 3.960 -0.017 0.000 0.282 123 G HA3 0.394 4.344 3.960 -0.017 0.000 0.282 123 G C -0.072 174.831 174.900 0.006 0.000 1.140 123 G CA -0.063 45.045 45.100 0.013 0.000 1.088 123 G HN 1.127 nan 8.290 nan 0.000 0.431 124 N N 2.118 120.818 118.700 0.000 0.000 3.270 124 N HA -0.025 4.705 4.740 -0.017 0.000 0.227 124 N C -0.029 175.467 175.510 -0.024 0.000 1.071 124 N CA -0.622 52.427 53.050 -0.003 0.000 1.073 124 N CB 0.807 39.315 38.487 0.036 0.000 1.633 124 N HN 0.209 nan 8.380 nan 0.000 0.664 125 L N 3.767 124.935 121.223 -0.091 0.000 2.653 125 L HA 0.373 4.702 4.340 -0.017 0.000 0.231 125 L C 1.063 177.912 176.870 -0.036 0.000 1.153 125 L CA 0.336 55.089 54.840 -0.145 0.000 0.933 125 L CB -0.002 41.781 42.059 -0.459 0.000 1.175 125 L HN 0.568 nan 8.230 nan 0.000 0.473 126 I N -2.264 118.324 120.570 0.029 0.000 4.083 126 I HA -0.079 4.080 4.170 -0.017 0.000 0.240 126 I C 2.117 178.286 176.117 0.088 0.000 1.088 126 I CA 0.196 61.545 61.300 0.082 0.000 1.651 126 I CB -0.146 37.913 38.000 0.098 0.000 1.573 126 I HN 0.121 nan 8.210 nan 0.000 0.451 127 C N 1.671 121.035 119.300 0.106 0.000 2.429 127 C HA -0.041 4.408 4.460 -0.017 0.000 0.277 127 C C -0.109 175.002 174.990 0.201 0.000 1.262 127 C CA 0.701 59.807 59.018 0.146 0.000 1.733 127 C CB -2.368 25.470 27.740 0.164 0.000 2.010 127 C HN 0.379 nan 8.230 nan 0.000 0.483 128 P HA -0.060 nan 4.420 nan 0.000 0.223 128 P C 1.498 178.890 177.300 0.153 0.000 1.144 128 P CA 2.058 65.276 63.100 0.197 0.000 0.783 128 P CB -0.185 31.596 31.700 0.135 0.000 0.771 129 A N 0.129 123.007 122.820 0.097 0.000 1.940 129 A HA -0.204 4.105 4.320 -0.017 0.000 0.219 129 A C 1.820 179.399 177.584 -0.008 0.000 1.176 129 A CA 1.886 53.948 52.037 0.042 0.000 0.631 129 A CB -1.001 18.015 19.000 0.028 0.000 0.814 129 A HN 0.130 nan 8.150 nan 0.000 0.446 130 D N -1.812 118.556 120.400 -0.052 0.000 2.354 130 D HA 0.118 4.747 4.640 -0.017 0.000 0.209 130 D C -0.580 175.436 176.300 -0.474 0.000 1.015 130 D CA 0.374 54.197 54.000 -0.295 0.000 0.867 130 D CB 0.033 40.550 40.800 -0.471 0.000 0.933 130 D HN 0.446 nan 8.370 nan 0.000 0.520 131 F N 1.710 121.631 119.950 -0.049 0.000 2.319 131 F HA 0.147 4.668 4.527 -0.010 0.000 0.356 131 F C 0.539 176.348 175.800 0.014 0.000 1.100 131 F CA -1.297 56.692 58.000 -0.018 0.000 1.220 131 F CB 0.624 39.619 39.000 -0.008 0.000 1.506 131 F HN -0.352 nan 8.300 nan 0.000 0.512 132 D N 2.460 122.915 120.400 0.092 0.000 2.533 132 D HA -0.019 4.611 4.640 -0.017 0.000 0.236 132 D C 0.831 177.192 176.300 0.100 0.000 1.137 132 D CA 0.677 54.716 54.000 0.065 0.000 0.867 132 D CB 0.997 41.803 40.800 0.009 0.000 1.170 132 D HN 0.491 nan 8.370 nan 0.000 0.474 133 L N 2.638 123.908 121.223 0.079 0.000 2.554 133 L HA 0.246 4.575 4.340 -0.017 0.000 0.225 133 L C 1.619 178.507 176.870 0.030 0.000 1.104 133 L CA 0.337 55.225 54.840 0.079 0.000 0.866 133 L CB 0.017 42.130 42.059 0.088 0.000 1.047 133 L HN 0.732 nan 8.230 nan 0.000 0.468 134 G N 1.170 109.962 108.800 -0.014 0.000 2.145 134 G HA2 -0.218 3.732 3.960 -0.017 0.000 0.176 134 G HA3 -0.218 3.732 3.960 -0.017 0.000 0.176 134 G C 0.259 175.068 174.900 -0.151 0.000 1.013 134 G CA 0.128 45.184 45.100 -0.073 0.000 0.689 134 G HN 0.319 nan 8.290 nan 0.000 0.506 135 T N -3.336 111.138 114.554 -0.133 0.000 2.881 135 T HA 0.632 4.971 4.350 -0.017 0.000 0.278 135 T C 1.061 175.579 174.700 -0.303 0.000 0.982 135 T CA 0.252 62.243 62.100 -0.180 0.000 0.989 135 T CB 1.388 70.225 68.868 -0.051 0.000 1.058 135 T HN 0.202 nan 8.240 nan 0.000 0.529 136 H N -0.385 118.562 119.070 -0.206 0.000 2.415 136 H HA 0.337 4.886 4.556 -0.012 0.000 0.297 136 H C 0.441 175.649 175.328 -0.200 0.000 1.048 136 H CA 0.597 56.511 56.048 -0.224 0.000 1.365 136 H CB 0.305 29.875 29.762 -0.321 0.000 1.421 136 H HN 0.193 nan 8.280 nan 0.000 0.533 137 K N 0.628 120.947 120.400 -0.134 0.000 2.435 137 K HA 0.476 4.785 4.320 -0.017 0.000 0.251 137 K C -0.733 175.907 176.600 0.066 0.000 0.954 137 K CA -0.641 55.658 56.287 0.021 0.000 0.820 137 K CB 2.929 35.529 32.500 0.168 0.000 1.292 137 K HN 0.066 nan 8.250 nan 0.000 0.436 138 R N 1.413 121.966 120.500 0.088 0.000 2.494 138 R HA 0.585 4.914 4.340 -0.017 0.000 0.305 138 R C -0.297 175.978 176.300 -0.040 0.000 0.959 138 R CA -0.536 55.575 56.100 0.019 0.000 0.864 138 R CB 1.253 31.560 30.300 0.013 0.000 1.159 138 R HN 0.466 nan 8.270 nan 0.000 0.446 139 I N 2.884 123.369 120.570 -0.143 0.000 2.436 139 I HA 0.328 4.487 4.170 -0.017 0.000 0.289 139 I C -0.658 175.382 176.117 -0.128 0.000 1.010 139 I CA -1.062 60.096 61.300 -0.236 0.000 1.098 139 I CB 2.163 39.880 38.000 -0.472 0.000 1.266 139 I HN 0.212 nan 8.210 nan 0.000 0.434 140 V N 7.155 127.008 119.914 -0.103 0.000 2.384 140 V HA 0.365 4.475 4.120 -0.017 0.000 0.287 140 V C -0.101 175.969 176.094 -0.040 0.000 1.020 140 V CA -0.665 61.607 62.300 -0.046 0.000 0.850 140 V CB 1.885 33.687 31.823 -0.036 0.000 0.987 140 V HN 0.390 nan 8.190 nan 0.000 0.436 141 V N 6.669 126.581 119.914 -0.003 0.000 2.347 141 V HA 0.537 4.647 4.120 -0.017 0.000 0.280 141 V C 0.021 176.112 176.094 -0.006 0.000 1.021 141 V CA -0.420 61.883 62.300 0.004 0.000 0.847 141 V CB 1.361 33.210 31.823 0.043 0.000 0.990 141 V HN 0.739 nan 8.190 nan 0.000 0.444 142 I N 2.468 123.031 120.570 -0.012 0.000 3.067 142 I HA 0.940 5.099 4.170 -0.017 0.000 0.312 142 I C -0.140 175.973 176.117 -0.007 0.000 1.073 142 I CA -0.709 60.584 61.300 -0.013 0.000 1.016 142 I CB 2.224 40.217 38.000 -0.012 0.000 1.227 142 I HN 0.643 nan 8.210 nan 0.000 0.456 143 S N -0.254 115.443 115.700 -0.006 0.000 2.599 143 S HA 0.389 4.849 4.470 -0.017 0.000 0.287 143 S C 0.743 175.344 174.600 0.001 0.000 1.105 143 S CA 0.166 58.365 58.200 -0.003 0.000 0.899 143 S CB 1.518 64.715 63.200 -0.005 0.000 1.100 143 S HN 0.914 nan 8.310 nan 0.000 0.482 144 T N -1.351 113.204 114.554 0.001 0.000 2.881 144 T HA -0.145 4.195 4.350 -0.017 0.000 0.270 144 T C 1.778 176.481 174.700 0.004 0.000 1.068 144 T CA 1.955 64.057 62.100 0.003 0.000 1.131 144 T CB -1.569 67.301 68.868 0.002 0.000 0.871 144 T HN 0.997 nan 8.240 nan 0.000 0.479 145 T N -0.533 114.022 114.554 0.001 0.000 3.113 145 T HA 0.104 4.443 4.350 -0.017 0.000 0.263 145 T C 1.490 176.192 174.700 0.003 0.000 1.143 145 T CA 0.748 62.848 62.100 0.000 0.000 1.090 145 T CB -0.403 68.463 68.868 -0.004 0.000 0.922 145 T HN 0.545 nan 8.240 nan 0.000 0.521 146 E N 0.955 121.159 120.200 0.006 0.000 2.435 146 E HA 0.412 4.751 4.350 -0.017 0.000 0.195 146 E C 0.975 177.588 176.600 0.023 0.000 1.029 146 E CA 0.244 56.652 56.400 0.013 0.000 0.865 146 E CB 0.029 29.735 29.700 0.010 0.000 0.833 146 E HN 0.730 nan 8.360 nan 0.000 0.510 147 G N 2.025 110.836 108.800 0.018 0.000 2.697 147 G HA2 -0.170 3.779 3.960 -0.017 0.000 0.686 147 G HA3 -0.170 3.779 3.960 -0.017 0.000 0.686 147 G C -0.290 174.624 174.900 0.023 0.000 1.179 147 G CA -0.305 44.807 45.100 0.019 0.000 0.765 147 G HN 0.209 nan 8.290 nan 0.000 0.649 148 D N -0.375 120.035 120.400 0.017 0.000 2.363 148 D HA 0.075 4.704 4.640 -0.017 0.000 0.226 148 D C 0.927 177.238 176.300 0.018 0.000 1.020 148 D CA 0.962 54.972 54.000 0.016 0.000 0.892 148 D CB 0.309 41.115 40.800 0.010 0.000 0.900 148 D HN 0.345 nan 8.370 nan 0.000 0.531 149 D N -0.229 120.184 120.400 0.022 0.000 2.349 149 D HA -0.003 4.627 4.640 -0.017 0.000 0.214 149 D C 1.313 177.637 176.300 0.039 0.000 1.063 149 D CA 0.322 54.333 54.000 0.018 0.000 0.847 149 D CB 0.315 41.118 40.800 0.005 0.000 0.933 149 D HN 0.149 nan 8.370 nan 0.000 0.513 150 T N 1.163 115.761 114.554 0.074 0.000 2.699 150 T HA -0.131 4.209 4.350 -0.017 0.000 0.268 150 T C 2.164 176.987 174.700 0.206 0.000 1.036 150 T CA 0.817 63.014 62.100 0.161 0.000 1.147 150 T CB 0.032 68.964 68.868 0.106 0.000 0.862 150 T HN 0.221 nan 8.240 nan 0.000 0.446 151 I N 1.301 121.931 120.570 0.100 0.000 2.233 151 I HA -0.145 4.015 4.170 -0.017 0.000 0.243 151 I C 2.750 178.903 176.117 0.060 0.000 1.093 151 I CA 1.374 62.722 61.300 0.081 0.000 1.380 151 I CB -0.429 37.594 38.000 0.038 0.000 1.067 151 I HN 0.432 nan 8.210 nan 0.000 0.413 152 E N 1.363 121.577 120.200 0.024 0.000 2.274 152 E HA -0.191 4.149 4.350 -0.017 0.000 0.194 152 E C 1.839 178.408 176.600 -0.052 0.000 0.996 152 E CA 0.770 57.165 56.400 -0.007 0.000 0.840 152 E CB -0.239 29.454 29.700 -0.011 0.000 0.772 152 E HN 0.421 nan 8.360 nan 0.000 0.491 153 K N 0.100 120.441 120.400 -0.097 0.000 2.365 153 K HA -0.001 4.309 4.320 -0.017 0.000 0.199 153 K C 0.294 176.563 176.600 -0.552 0.000 1.045 153 K CA 0.657 56.756 56.287 -0.313 0.000 0.962 153 K CB 0.182 32.447 32.500 -0.391 0.000 0.759 153 K HN 0.324 nan 8.250 nan 0.000 0.469 154 H N -0.401 118.670 119.070 0.002 0.000 2.535 154 H HA 0.130 4.675 4.556 -0.018 0.000 0.232 154 H C -2.074 173.254 175.328 0.001 0.000 1.405 154 H CA -1.365 54.685 56.048 0.004 0.000 1.224 154 H CB 0.867 30.634 29.762 0.007 0.000 1.763 154 H HN 0.093 nan 8.280 nan 0.000 0.529 155 P HA -0.094 nan 4.420 nan 0.000 0.219 155 P C 1.819 179.140 177.300 0.035 0.000 1.150 155 P CA 0.990 64.111 63.100 0.034 0.000 0.814 155 P CB 0.129 31.834 31.700 0.007 0.000 0.787 156 G N 0.797 109.620 108.800 0.039 0.000 2.491 156 G HA2 -0.206 3.743 3.960 -0.017 0.000 0.218 156 G HA3 -0.206 3.743 3.960 -0.017 0.000 0.218 156 G C 1.030 175.947 174.900 0.029 0.000 1.180 156 G CA 0.209 45.326 45.100 0.028 0.000 0.774 156 G HN 0.321 nan 8.290 nan 0.000 0.562 160 T N -1.109 113.445 114.554 0.000 0.000 3.081 160 T HA 0.349 4.689 4.350 -0.017 0.000 0.250 160 T C 0.779 175.480 174.700 0.000 0.000 1.100 160 T CA 0.138 62.238 62.100 0.000 0.000 1.038 160 T CB 0.172 69.041 68.868 0.002 0.000 0.962 160 T HN 0.178 nan 8.240 nan 0.000 0.516 161 A N 1.229 124.043 122.820 -0.009 0.000 2.354 161 A HA 0.459 4.768 4.320 -0.017 0.000 0.269 161 A C 0.822 178.396 177.584 -0.018 0.000 1.109 161 A CA -0.547 51.475 52.037 -0.026 0.000 0.800 161 A CB 0.446 19.415 19.000 -0.053 0.000 1.045 161 A HN 0.333 nan 8.150 nan 0.000 0.489 162 D N 0.299 120.696 120.400 -0.005 0.000 2.277 162 D HA 0.081 4.711 4.640 -0.017 0.000 0.209 162 D C -0.177 176.046 176.300 -0.129 0.000 0.970 162 D CA 0.889 54.923 54.000 0.058 0.000 0.874 162 D CB 0.348 41.309 40.800 0.269 0.000 0.982 162 D HN 0.355 nan 8.370 nan 0.000 0.504 163 L N 0.964 121.968 121.223 -0.366 0.000 2.409 163 L HA 0.428 4.758 4.340 -0.017 0.000 0.272 163 L C -1.510 175.169 176.870 -0.318 0.000 0.980 163 L CA -0.548 53.944 54.840 -0.580 0.000 0.826 163 L CB 2.161 43.435 42.059 -1.309 0.000 1.268 163 L HN -0.233 nan 8.230 nan 0.000 0.407 164 I N 5.661 126.099 120.570 -0.221 0.000 2.362 164 I HA 0.451 4.611 4.170 -0.017 0.000 0.289 164 I C -0.767 175.276 176.117 -0.123 0.000 0.994 164 I CA -0.846 60.373 61.300 -0.135 0.000 1.158 164 I CB 1.836 39.788 38.000 -0.080 0.000 1.315 164 I HN 0.275 nan 8.210 nan 0.000 0.451 165 V N 7.686 127.542 119.914 -0.097 0.000 2.370 165 V HA 0.389 4.498 4.120 -0.017 0.000 0.283 165 V C 0.130 176.204 176.094 -0.033 0.000 1.023 165 V CA -0.446 61.815 62.300 -0.065 0.000 0.857 165 V CB 1.572 33.365 31.823 -0.050 0.000 0.985 165 V HN 0.484 nan 8.190 nan 0.000 0.443 166 I N 5.505 126.061 120.570 -0.024 0.000 2.307 166 I HA 0.306 4.465 4.170 -0.017 0.000 0.287 166 I C 0.569 176.684 176.117 -0.003 0.000 1.054 166 I CA 0.263 61.557 61.300 -0.011 0.000 1.218 166 I CB 0.231 38.226 38.000 -0.009 0.000 1.398 166 I HN 0.671 nan 8.210 nan 0.000 0.475 167 N N 5.283 123.983 118.700 -0.000 0.000 2.478 167 N HA 0.267 4.997 4.740 -0.017 0.000 0.275 167 N C -0.290 175.221 175.510 0.002 0.000 1.221 167 N CA -0.580 52.473 53.050 0.005 0.000 0.979 167 N CB 0.836 39.327 38.487 0.006 0.000 1.202 167 N HN 0.428 nan 8.380 nan 0.000 0.564 168 K N 0.702 121.103 120.400 0.002 0.000 3.096 168 K HA -0.150 4.160 4.320 -0.017 0.000 0.266 168 K C 1.168 177.768 176.600 0.001 0.000 1.043 168 K CA 0.518 56.804 56.287 -0.001 0.000 0.758 168 K CB -1.857 30.640 32.500 -0.004 0.000 1.260 168 K HN 0.579 nan 8.250 nan 0.000 0.481 169 I N -1.515 119.057 120.570 0.003 0.000 2.567 169 I HA -0.223 3.936 4.170 -0.017 0.000 0.257 169 I C 1.943 178.061 176.117 0.003 0.000 1.184 169 I CA 1.650 62.953 61.300 0.004 0.000 1.451 169 I CB -0.363 37.641 38.000 0.007 0.000 1.089 169 I HN 0.214 nan 8.210 nan 0.000 0.441 170 D N 2.265 122.666 120.400 0.001 0.000 2.309 170 D HA -0.187 4.443 4.640 -0.017 0.000 0.212 170 D C 1.805 178.104 176.300 -0.002 0.000 0.968 170 D CA 1.105 55.105 54.000 -0.001 0.000 0.882 170 D CB -0.261 40.537 40.800 -0.003 0.000 0.918 170 D HN 0.526 nan 8.370 nan 0.000 0.503 171 L N -0.117 121.105 121.223 -0.002 0.000 2.693 171 L HA 0.328 4.658 4.340 -0.017 0.000 0.235 171 L C 2.465 179.335 176.870 -0.001 0.000 1.127 171 L CA 0.023 54.862 54.840 -0.002 0.000 0.914 171 L CB 0.180 42.237 42.059 -0.004 0.000 1.193 171 L HN -0.053 nan 8.230 nan 0.000 0.502 172 A N 0.752 123.572 122.820 0.000 0.000 1.883 172 A HA -0.227 4.083 4.320 -0.017 0.000 0.217 172 A C 1.839 179.423 177.584 0.001 0.000 1.186 172 A CA 2.076 54.114 52.037 0.001 0.000 0.624 172 A CB -0.327 18.674 19.000 0.002 0.000 0.822 172 A HN 0.325 nan 8.150 nan 0.000 0.444 173 D N 0.029 120.430 120.400 0.001 0.000 2.178 173 D HA -0.021 4.609 4.640 -0.017 0.000 0.201 173 D C 2.120 178.421 176.300 0.000 0.000 0.980 173 D CA 1.396 55.396 54.000 0.001 0.000 0.842 173 D CB -0.451 40.349 40.800 0.001 0.000 0.948 173 D HN 0.447 nan 8.370 nan 0.000 0.472 174 A N 0.590 123.410 122.820 -0.000 0.000 2.019 174 A HA -0.096 4.214 4.320 -0.017 0.000 0.219 174 A C 2.196 179.780 177.584 -0.001 0.000 1.164 174 A CA 1.585 53.621 52.037 -0.001 0.000 0.644 174 A CB -0.319 18.680 19.000 -0.002 0.000 0.805 174 A HN 0.256 nan 8.150 nan 0.000 0.449 175 V N -4.461 115.453 119.914 0.000 0.000 3.621 175 V HA 0.541 4.650 4.120 -0.017 0.000 0.285 175 V C 1.279 177.374 176.094 0.002 0.000 1.346 175 V CA 0.492 62.792 62.300 0.001 0.000 1.104 175 V CB -0.794 31.030 31.823 0.002 0.000 0.913 175 V HN 1.404 nan 8.190 nan 0.000 0.432 176 G N 0.508 109.309 108.800 0.002 0.000 2.176 176 G HA2 -0.059 3.891 3.960 -0.017 0.000 0.252 176 G HA3 -0.059 3.891 3.960 -0.017 0.000 0.252 176 G C 0.248 175.150 174.900 0.003 0.000 1.024 176 G CA 0.290 45.391 45.100 0.002 0.000 0.755 176 G HN 1.635 nan 8.290 nan 0.000 0.507 177 A N -0.086 122.736 122.820 0.003 0.000 2.328 177 A HA 0.579 4.889 4.320 -0.017 0.000 0.284 177 A C 0.198 177.784 177.584 0.004 0.000 1.160 177 A CA -0.050 51.989 52.037 0.004 0.000 0.818 177 A CB 0.721 19.724 19.000 0.005 0.000 1.087 177 A HN 0.316 nan 8.150 nan 0.000 0.504 178 D N 2.994 123.397 120.400 0.004 0.000 2.411 178 D HA 0.191 4.820 4.640 -0.017 0.000 0.225 178 D C 1.327 177.629 176.300 0.003 0.000 1.156 178 D CA -0.334 53.668 54.000 0.003 0.000 0.874 178 D CB 0.444 41.245 40.800 0.003 0.000 1.034 178 D HN 0.492 nan 8.370 nan 0.000 0.502 179 I N 1.176 121.748 120.570 0.003 0.000 2.546 179 I HA -0.115 4.045 4.170 -0.017 0.000 0.255 179 I C 1.575 177.693 176.117 0.002 0.000 1.163 179 I CA 0.444 61.746 61.300 0.003 0.000 1.457 179 I CB 0.056 38.057 38.000 0.003 0.000 1.092 179 I HN 0.057 nan 8.210 nan 0.000 0.434 180 K N 1.738 122.139 120.400 0.002 0.000 2.057 180 K HA -0.080 4.229 4.320 -0.017 0.000 0.206 180 K C 1.415 178.016 176.600 0.001 0.000 1.050 180 K CA 0.933 57.221 56.287 0.002 0.000 0.935 180 K CB -0.154 32.347 32.500 0.002 0.000 0.715 180 K HN 0.336 nan 8.250 nan 0.000 0.439 184 N N 1.607 120.306 118.700 -0.002 0.000 2.166 184 N HA -0.122 4.607 4.740 -0.017 0.000 0.186 184 N C 0.998 176.508 175.510 -0.001 0.000 1.019 184 N CA 1.716 54.766 53.050 -0.001 0.000 0.856 184 N CB -0.214 38.273 38.487 -0.000 0.000 0.993 184 N HN 0.272 nan 8.380 nan 0.000 0.426 185 D N 1.109 121.509 120.400 0.000 0.000 2.116 185 D HA -0.118 4.511 4.640 -0.017 0.000 0.193 185 D C 1.851 178.151 176.300 0.001 0.000 0.998 185 D CA 1.321 55.322 54.000 0.002 0.000 0.836 185 D CB -0.362 40.441 40.800 0.005 0.000 0.951 185 D HN 0.230 nan 8.370 nan 0.000 0.449 186 A N 1.062 123.881 122.820 -0.001 0.000 1.877 186 A HA -0.224 4.086 4.320 -0.017 0.000 0.216 186 A C 2.087 179.667 177.584 -0.008 0.000 1.186 186 A CA 1.742 53.775 52.037 -0.006 0.000 0.620 186 A CB -0.450 18.542 19.000 -0.014 0.000 0.822 186 A HN 0.163 nan 8.150 nan 0.000 0.443 187 K N -0.904 119.492 120.400 -0.007 0.000 2.063 187 K HA -0.169 4.141 4.320 -0.017 0.000 0.208 187 K C 2.408 179.006 176.600 -0.003 0.000 1.048 187 K CA 1.597 57.881 56.287 -0.005 0.000 0.928 187 K CB -0.182 32.316 32.500 -0.004 0.000 0.713 187 K HN 0.489 nan 8.250 nan 0.000 0.442 188 R N 1.102 121.600 120.500 -0.002 0.000 2.075 188 R HA -0.065 4.265 4.340 -0.017 0.000 0.232 188 R C 2.147 178.446 176.300 -0.001 0.000 1.126 188 R CA 1.240 57.339 56.100 -0.001 0.000 0.963 188 R CB -0.136 30.163 30.300 -0.001 0.000 0.858 188 R HN 0.113 nan 8.270 nan 0.000 0.435 189 I N 0.527 121.096 120.570 -0.001 0.000 2.439 189 I HA -0.147 4.013 4.170 -0.017 0.000 0.251 189 I C 0.634 176.751 176.117 -0.000 0.000 1.139 189 I CA 0.702 62.002 61.300 0.000 0.000 1.438 189 I CB -0.017 37.985 38.000 0.003 0.000 1.085 189 I HN 0.126 nan 8.210 nan 0.000 0.427 190 N N 0.169 118.868 118.700 -0.002 0.000 2.727 190 N HA 0.205 4.934 4.740 -0.017 0.000 0.252 190 N C -2.113 173.396 175.510 -0.002 0.000 1.283 190 N CA -1.880 51.169 53.050 -0.002 0.000 0.782 190 N CB 1.062 39.546 38.487 -0.005 0.000 1.199 190 N HN -0.196 nan 8.380 nan 0.000 0.520 191 P HA -0.047 nan 4.420 nan 0.000 0.221 191 P C 0.260 177.564 177.300 0.007 0.000 1.145 191 P CA 1.082 64.184 63.100 0.003 0.000 0.795 191 P CB 0.460 32.162 31.700 0.003 0.000 0.775 192 D N -1.136 119.270 120.400 0.010 0.000 2.333 192 D HA 0.078 4.707 4.640 -0.017 0.000 0.208 192 D C 1.016 177.332 176.300 0.026 0.000 0.984 192 D CA 0.295 54.306 54.000 0.019 0.000 0.873 192 D CB -0.275 40.537 40.800 0.020 0.000 0.935 192 D HN 0.093 nan 8.370 nan 0.000 0.521 193 A N 1.202 124.028 122.820 0.011 0.000 2.386 193 A HA 0.141 4.451 4.320 -0.017 0.000 0.248 193 A C 0.561 178.140 177.584 -0.007 0.000 1.082 193 A CA -0.208 51.827 52.037 -0.003 0.000 0.789 193 A CB 0.646 19.626 19.000 -0.032 0.000 1.025 193 A HN -0.169 nan 8.150 nan 0.000 0.490 194 E N 0.418 120.602 120.200 -0.027 0.000 2.313 194 E HA 0.414 4.754 4.350 -0.017 0.000 0.276 194 E C -0.896 175.644 176.600 -0.101 0.000 1.031 194 E CA -0.143 56.231 56.400 -0.043 0.000 0.857 194 E CB 1.441 31.129 29.700 -0.021 0.000 1.040 194 E HN 0.279 nan 8.360 nan 0.000 0.408 195 V N 3.254 123.130 119.914 -0.064 0.000 2.443 195 V HA 0.306 4.416 4.120 -0.017 0.000 0.293 195 V C -0.239 175.824 176.094 -0.053 0.000 1.021 195 V CA -0.818 61.443 62.300 -0.064 0.000 0.848 195 V CB 1.901 33.701 31.823 -0.038 0.000 0.998 195 V HN 0.336 nan 8.190 nan 0.000 0.424 196 V N 6.080 125.955 119.914 -0.065 0.000 2.487 196 V HA 0.479 4.588 4.120 -0.017 0.000 0.298 196 V C -0.189 175.890 176.094 -0.026 0.000 1.028 196 V CA -0.598 61.676 62.300 -0.044 0.000 0.860 196 V CB 2.013 33.800 31.823 -0.060 0.000 0.991 196 V HN 0.662 nan 8.190 nan 0.000 0.427 197 L N 5.636 126.853 121.223 -0.010 0.000 2.290 197 L HA 0.547 4.877 4.340 -0.017 0.000 0.284 197 L C -0.565 176.313 176.870 0.013 0.000 1.078 197 L CA -0.240 54.600 54.840 0.000 0.000 0.815 197 L CB 1.180 43.240 42.059 0.003 0.000 1.162 197 L HN 0.447 nan 8.230 nan 0.000 0.435 198 L N 3.082 124.315 121.223 0.017 0.000 2.401 198 L HA 0.597 4.926 4.340 -0.017 0.000 0.266 198 L C -0.539 176.349 176.870 0.029 0.000 0.991 198 L CA 0.040 54.903 54.840 0.037 0.000 0.818 198 L CB 2.348 44.436 42.059 0.049 0.000 1.321 198 L HN 0.502 nan 8.230 nan 0.000 0.413 199 S N 4.004 119.724 115.700 0.034 0.000 2.605 199 S HA 0.487 4.947 4.470 -0.017 0.000 0.308 199 S C 0.602 175.207 174.600 0.008 0.000 1.113 199 S CA -0.611 57.599 58.200 0.015 0.000 1.049 199 S CB 0.784 63.989 63.200 0.007 0.000 1.001 199 S HN 0.740 nan 8.310 nan 0.000 0.480 200 L N 4.490 125.708 121.223 -0.010 0.000 2.492 200 L HA 0.179 4.509 4.340 -0.017 0.000 0.223 200 L C 2.356 179.185 176.870 -0.069 0.000 1.132 200 L CA 0.466 55.275 54.840 -0.052 0.000 0.850 200 L CB -0.119 41.909 42.059 -0.052 0.000 0.966 200 L HN 0.660 nan 8.230 nan 0.000 0.454 201 K N 0.069 120.444 120.400 -0.042 0.000 2.021 201 K HA -0.050 4.260 4.320 -0.017 0.000 0.205 201 K C 1.240 177.817 176.600 -0.038 0.000 1.047 201 K CA 1.228 57.492 56.287 -0.039 0.000 0.943 201 K CB 0.128 32.613 32.500 -0.024 0.000 0.725 201 K HN 0.298 nan 8.250 nan 0.000 0.439 205 G N 3.434 112.287 108.800 0.087 0.000 2.234 205 G HA2 -0.354 3.595 3.960 -0.017 0.000 0.235 205 G HA3 -0.354 3.595 3.960 -0.017 0.000 0.235 205 G C 0.501 175.464 174.900 0.106 0.000 0.997 205 G CA 0.293 45.438 45.100 0.076 0.000 0.623 205 G HN 0.539 nan 8.290 nan 0.000 0.514 206 F N 2.093 122.042 119.950 -0.001 0.000 2.161 206 F HA 0.034 4.551 4.527 -0.017 0.000 0.300 206 F C 2.160 177.967 175.800 0.011 0.000 1.089 206 F CA 2.270 60.270 58.000 -0.001 0.000 1.282 206 F CB -0.273 38.725 39.000 -0.004 0.000 1.010 206 F HN 0.253 nan 8.300 nan 0.000 0.485 207 D N 0.073 120.492 120.400 0.031 0.000 2.149 207 D HA -0.223 4.406 4.640 -0.017 0.000 0.194 207 D C 2.003 178.250 176.300 -0.088 0.000 1.001 207 D CA 1.527 55.504 54.000 -0.038 0.000 0.849 207 D CB -0.009 40.810 40.800 0.032 0.000 0.939 207 D HN 0.071 nan 8.370 nan 0.000 0.449 208 K N -0.148 120.218 120.400 -0.056 0.000 2.217 208 K HA -0.007 4.302 4.320 -0.017 0.000 0.202 208 K C 2.199 178.764 176.600 -0.058 0.000 1.051 208 K CA 0.360 56.625 56.287 -0.036 0.000 0.952 208 K CB -0.422 32.070 32.500 -0.013 0.000 0.736 208 K HN 0.213 nan 8.250 nan 0.000 0.453 209 V N 1.704 121.525 119.914 -0.155 0.000 2.323 209 V HA -0.168 3.942 4.120 -0.017 0.000 0.244 209 V C 2.439 178.412 176.094 -0.201 0.000 1.041 209 V CA 1.211 63.402 62.300 -0.182 0.000 1.025 209 V CB -0.522 31.142 31.823 -0.264 0.000 0.656 209 V HN 0.136 nan 8.190 nan 0.000 0.451 210 L N 0.037 121.030 121.223 -0.384 0.000 2.042 210 L HA -0.242 4.088 4.340 -0.017 0.000 0.210 210 L C 2.644 179.456 176.870 -0.097 0.000 1.076 210 L CA 2.085 56.762 54.840 -0.272 0.000 0.749 210 L CB -0.543 41.336 42.059 -0.301 0.000 0.893 210 L HN 0.456 nan 8.230 nan 0.000 0.432 211 E N 0.071 120.237 120.200 -0.057 0.000 2.051 211 E HA -0.289 4.051 4.350 -0.017 0.000 0.192 211 E C 2.168 178.786 176.600 0.030 0.000 0.991 211 E CA 1.481 57.880 56.400 -0.001 0.000 0.799 211 E CB -0.161 29.548 29.700 0.015 0.000 0.748 211 E HN 0.377 nan 8.360 nan 0.000 0.449 212 F N 1.419 121.325 119.950 -0.073 0.000 2.095 212 F HA -0.252 4.264 4.527 -0.020 0.000 0.298 212 F C 1.968 177.754 175.800 -0.023 0.000 1.104 212 F CA 1.323 59.297 58.000 -0.044 0.000 1.232 212 F CB -0.139 38.822 39.000 -0.064 0.000 0.987 212 F HN 0.058 nan 8.300 nan 0.000 0.475 213 I N 0.696 121.217 120.570 -0.083 0.000 2.127 213 I HA -0.259 3.900 4.170 -0.017 0.000 0.241 213 I C 2.395 178.447 176.117 -0.108 0.000 1.075 213 I CA 1.471 62.638 61.300 -0.222 0.000 1.334 213 I CB -1.544 36.304 38.000 -0.252 0.000 1.040 213 I HN 0.245 nan 8.210 nan 0.000 0.405 214 E N 0.741 120.907 120.200 -0.056 0.000 2.077 214 E HA -0.232 4.107 4.350 -0.017 0.000 0.193 214 E C 2.150 178.731 176.600 -0.032 0.000 0.989 214 E CA 0.889 57.293 56.400 0.006 0.000 0.800 214 E CB -0.293 29.435 29.700 0.047 0.000 0.746 214 E HN 0.472 nan 8.360 nan 0.000 0.452 215 K N 0.899 121.249 120.400 -0.083 0.000 2.063 215 K HA -0.121 4.189 4.320 -0.017 0.000 0.208 215 K C 2.262 178.771 176.600 -0.152 0.000 1.048 215 K CA 1.496 57.722 56.287 -0.102 0.000 0.928 215 K CB 0.042 32.478 32.500 -0.105 0.000 0.713 215 K HN -0.073 nan 8.250 nan 0.000 0.442 216 S N 0.515 116.062 115.700 -0.255 0.000 2.368 216 S HA -0.114 4.346 4.470 -0.017 0.000 0.225 216 S C 2.000 176.515 174.600 -0.142 0.000 1.030 216 S CA 1.329 59.384 58.200 -0.242 0.000 0.999 216 S CB -0.208 62.837 63.200 -0.258 0.000 0.844 216 S HN 0.134 nan 8.310 nan 0.000 0.459 217 V N 2.413 122.289 119.914 -0.064 0.000 2.287 217 V HA -0.176 3.934 4.120 -0.017 0.000 0.248 217 V C 2.402 178.454 176.094 -0.071 0.000 1.053 217 V CA 1.505 63.759 62.300 -0.078 0.000 1.027 217 V CB -0.508 31.290 31.823 -0.043 0.000 0.646 217 V HN 0.357 nan 8.190 nan 0.000 0.447 218 K N 0.632 121.008 120.400 -0.040 0.000 2.148 218 K HA -0.173 4.136 4.320 -0.017 0.000 0.204 218 K C 1.967 178.538 176.600 -0.048 0.000 1.050 218 K CA 1.600 57.870 56.287 -0.028 0.000 0.942 218 K CB -0.376 32.117 32.500 -0.011 0.000 0.724 218 K HN 0.853 nan 8.250 nan 0.000 0.446 219 E N 0.520 120.678 120.200 -0.071 0.000 2.478 219 E HA 0.010 4.350 4.350 -0.017 0.000 0.194 219 E C 0.042 176.599 176.600 -0.073 0.000 1.045 219 E CA -0.077 56.284 56.400 -0.065 0.000 0.868 219 E CB 0.136 29.796 29.700 -0.067 0.000 0.885 219 E HN -0.233 nan 8.360 nan 0.000 0.505 220 V N 3.054 122.902 119.914 -0.110 0.000 2.557 220 V HA -0.099 4.010 4.120 -0.017 0.000 0.301 220 V C 0.415 176.469 176.094 -0.067 0.000 1.026 220 V CA 0.970 63.191 62.300 -0.130 0.000 1.137 220 V CB -0.495 31.159 31.823 -0.283 0.000 0.917 220 V HN 0.567 nan 8.190 nan 0.000 0.484 221 K N 0.000 120.385 120.400 -0.025 0.000 2.780 221 K HA 0.000 4.310 4.320 -0.017 0.000 0.191 221 K CA 0.000 56.283 56.287 -0.007 0.000 0.838 221 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 221 K HN 0.000 nan 8.250 nan 0.000 0.543