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 1zh2_1_B DATA FIRST_RESID 1 DATA SEQUENCE MTNVLIVEDE QAIRRFLRTA LEGDGMRVFE AETLQRGLLE AATRKPDLII DATA SEQUENCE LDLGLPDGDG IEFIRDLRQW SAVPVIVLSA RSEESDKIAA LDAGADDYLS DATA SEQUENCE KPFGIGELQA RLRVALRRHS 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.323 176.300 0.038 0.000 1.140 1 M CA 0.000 55.314 55.300 0.024 0.000 0.988 1 M CB 0.000 32.603 32.600 0.004 0.000 1.302 2 T N 2.361 116.931 114.554 0.028 0.000 2.870 2 T HA 0.295 4.645 4.350 -0.001 0.000 0.300 2 T C -0.410 174.320 174.700 0.049 0.000 0.989 2 T CA -0.233 61.890 62.100 0.039 0.000 1.139 2 T CB -0.162 68.719 68.868 0.023 0.000 0.920 2 T HN 0.371 nan 8.240 nan 0.000 0.537 3 N N 2.711 121.469 118.700 0.097 0.000 2.408 3 N HA 0.447 5.186 4.740 -0.001 0.000 0.280 3 N C -0.982 174.620 175.510 0.154 0.000 1.002 3 N CA -0.362 52.791 53.050 0.173 0.000 0.907 3 N CB 1.894 40.578 38.487 0.329 0.000 1.161 3 N HN 0.253 nan 8.380 nan 0.000 0.488 4 V N 2.631 122.620 119.914 0.123 0.000 2.540 4 V HA 0.369 4.488 4.120 -0.001 0.000 0.302 4 V C -0.264 175.926 176.094 0.160 0.000 1.035 4 V CA -0.931 61.427 62.300 0.096 0.000 0.873 4 V CB 1.960 33.795 31.823 0.020 0.000 0.992 4 V HN 0.447 nan 8.190 nan 0.000 0.428 5 L N 6.649 127.967 121.223 0.159 0.000 2.282 5 L HA 0.656 4.995 4.340 -0.001 0.000 0.288 5 L C -0.531 176.382 176.870 0.072 0.000 1.033 5 L CA 0.256 55.202 54.840 0.176 0.000 0.807 5 L CB 1.019 43.183 42.059 0.175 0.000 1.209 5 L HN 0.549 nan 8.230 nan 0.000 0.423 6 I N 5.867 126.472 120.570 0.059 0.000 2.321 6 I HA 0.359 4.528 4.170 -0.001 0.000 0.291 6 I C -0.697 175.415 176.117 -0.009 0.000 0.998 6 I CA -0.739 60.564 61.300 0.006 0.000 1.227 6 I CB 1.595 39.603 38.000 0.013 0.000 1.368 6 I HN 0.282 nan 8.210 nan 0.000 0.466 7 V N 5.650 125.512 119.914 -0.085 0.000 2.313 7 V HA 0.496 4.615 4.120 -0.001 0.000 0.278 7 V C -0.457 175.571 176.094 -0.110 0.000 1.017 7 V CA -0.335 61.895 62.300 -0.118 0.000 0.823 7 V CB 1.057 32.697 31.823 -0.305 0.000 1.010 7 V HN 0.781 nan 8.190 nan 0.000 0.443 8 E N 3.477 123.650 120.200 -0.045 0.000 2.506 8 E HA 0.187 4.536 4.350 -0.001 0.000 0.308 8 E C 0.333 176.931 176.600 -0.003 0.000 0.931 8 E CA -0.346 56.038 56.400 -0.027 0.000 0.800 8 E CB 1.342 31.038 29.700 -0.007 0.000 1.292 8 E HN 0.593 nan 8.360 nan 0.000 0.401 9 D N 3.327 123.726 120.400 -0.002 0.000 2.224 9 D HA -0.165 4.474 4.640 -0.001 0.000 0.205 9 D C 0.157 176.462 176.300 0.009 0.000 0.965 9 D CA 0.343 54.347 54.000 0.008 0.000 0.852 9 D CB 0.251 41.055 40.800 0.008 0.000 0.947 9 D HN 0.530 nan 8.370 nan 0.000 0.494 10 E N 1.234 121.438 120.200 0.007 0.000 2.104 10 E HA -0.038 4.311 4.350 -0.001 0.000 0.278 10 E C 1.222 177.829 176.600 0.013 0.000 1.127 10 E CA -0.258 56.145 56.400 0.005 0.000 0.897 10 E CB 0.736 30.435 29.700 -0.001 0.000 1.043 10 E HN 0.142 nan 8.360 nan 0.000 0.410 11 Q N 3.975 123.782 119.800 0.011 0.000 2.096 11 Q HA -0.261 4.078 4.340 -0.001 0.000 0.204 11 Q C 1.674 177.689 176.000 0.025 0.000 0.982 11 Q CA 1.771 57.585 55.803 0.018 0.000 0.850 11 Q CB -0.058 28.688 28.738 0.013 0.000 0.901 11 Q HN 0.751 nan 8.270 nan 0.000 0.422 12 A N 1.001 123.828 122.820 0.012 0.000 1.877 12 A HA -0.177 4.142 4.320 -0.001 0.000 0.216 12 A C 1.996 179.610 177.584 0.050 0.000 1.186 12 A CA 1.409 53.453 52.037 0.011 0.000 0.620 12 A CB -0.682 18.297 19.000 -0.034 0.000 0.822 12 A HN 0.490 nan 8.150 nan 0.000 0.443 13 I N -1.004 119.590 120.570 0.040 0.000 2.179 13 I HA -0.263 3.906 4.170 -0.001 0.000 0.242 13 I C 2.771 178.986 176.117 0.164 0.000 1.088 13 I CA 1.417 62.785 61.300 0.113 0.000 1.357 13 I CB -0.688 37.355 38.000 0.072 0.000 1.051 13 I HN 0.357 nan 8.210 nan 0.000 0.409 14 R N 0.699 121.254 120.500 0.092 0.000 2.083 14 R HA -0.165 4.174 4.340 -0.001 0.000 0.237 14 R C 2.493 178.836 176.300 0.071 0.000 1.137 14 R CA 1.490 57.632 56.100 0.070 0.000 0.951 14 R CB -0.335 29.991 30.300 0.043 0.000 0.851 14 R HN 0.407 nan 8.270 nan 0.000 0.434 15 R N -0.392 120.155 120.500 0.078 0.000 2.081 15 R HA -0.156 4.184 4.340 -0.001 0.000 0.235 15 R C 2.231 178.590 176.300 0.098 0.000 1.131 15 R CA 1.530 57.671 56.100 0.068 0.000 0.960 15 R CB -0.499 29.837 30.300 0.060 0.000 0.856 15 R HN 0.208 nan 8.270 nan 0.000 0.436 16 F N 1.748 121.688 119.950 -0.017 0.000 2.095 16 F HA -0.171 4.355 4.527 -0.001 0.000 0.298 16 F C 1.904 177.700 175.800 -0.006 0.000 1.104 16 F CA 1.449 59.437 58.000 -0.020 0.000 1.232 16 F CB -0.291 38.687 39.000 -0.037 0.000 0.987 16 F HN -0.114 nan 8.300 nan 0.000 0.475 17 L N 0.040 121.202 121.223 -0.101 0.000 2.027 17 L HA -0.175 4.164 4.340 -0.001 0.000 0.206 17 L C 2.767 179.546 176.870 -0.152 0.000 1.074 17 L CA 1.651 56.377 54.840 -0.190 0.000 0.745 17 L CB -0.800 41.254 42.059 -0.008 0.000 0.898 17 L HN 0.118 nan 8.230 nan 0.000 0.433 18 R N -0.048 120.405 120.500 -0.079 0.000 2.083 18 R HA -0.181 4.158 4.340 -0.001 0.000 0.237 18 R C 2.217 178.459 176.300 -0.096 0.000 1.137 18 R CA 2.240 58.294 56.100 -0.076 0.000 0.951 18 R CB -0.388 29.885 30.300 -0.046 0.000 0.851 18 R HN 0.241 nan 8.270 nan 0.000 0.434 19 T N 0.615 115.112 114.554 -0.094 0.000 2.720 19 T HA -0.127 4.222 4.350 -0.001 0.000 0.268 19 T C 1.791 176.415 174.700 -0.126 0.000 1.037 19 T CA 1.416 63.461 62.100 -0.090 0.000 1.144 19 T CB -0.292 68.541 68.868 -0.058 0.000 0.864 19 T HN 0.502 nan 8.240 nan 0.000 0.444 20 A N 1.105 123.799 122.820 -0.209 0.000 1.873 20 A HA 0.060 4.379 4.320 -0.001 0.000 0.215 20 A C 2.299 179.798 177.584 -0.142 0.000 1.186 20 A CA 1.129 53.038 52.037 -0.214 0.000 0.616 20 A CB -0.749 18.036 19.000 -0.359 0.000 0.823 20 A HN 0.467 nan 8.150 nan 0.000 0.442 21 L N -0.922 120.222 121.223 -0.132 0.000 2.109 21 L HA -0.143 4.196 4.340 -0.001 0.000 0.207 21 L C 2.544 179.364 176.870 -0.082 0.000 1.086 21 L CA 1.320 56.104 54.840 -0.094 0.000 0.760 21 L CB -0.623 41.385 42.059 -0.084 0.000 0.910 21 L HN 0.447 nan 8.230 nan 0.000 0.437 22 E N 0.331 120.478 120.200 -0.089 0.000 2.118 22 E HA -0.196 4.153 4.350 -0.001 0.000 0.195 22 E C 2.128 178.690 176.600 -0.063 0.000 0.992 22 E CA 1.121 57.473 56.400 -0.079 0.000 0.804 22 E CB -0.278 29.374 29.700 -0.080 0.000 0.741 22 E HN 0.552 nan 8.360 nan 0.000 0.458 23 G N 0.424 109.186 108.800 -0.063 0.000 2.679 23 G HA2 -0.189 3.770 3.960 -0.001 0.000 0.212 23 G HA3 -0.189 3.770 3.960 -0.001 0.000 0.212 23 G C 0.575 175.449 174.900 -0.044 0.000 1.137 23 G CA 0.479 45.548 45.100 -0.050 0.000 0.787 23 G HN 0.119 nan 8.290 nan 0.000 0.534 24 D N -0.779 119.592 120.400 -0.047 0.000 2.424 24 D HA 0.346 4.985 4.640 -0.001 0.000 0.220 24 D C 1.564 177.844 176.300 -0.033 0.000 1.150 24 D CA 0.620 54.597 54.000 -0.037 0.000 0.831 24 D CB 0.157 40.934 40.800 -0.039 0.000 0.981 24 D HN 0.204 nan 8.370 nan 0.000 0.500 25 G N 0.990 109.767 108.800 -0.037 0.000 2.147 25 G HA2 -0.306 3.653 3.960 -0.001 0.000 0.244 25 G HA3 -0.306 3.653 3.960 -0.001 0.000 0.244 25 G C 0.269 175.147 174.900 -0.037 0.000 1.005 25 G CA 0.022 45.102 45.100 -0.033 0.000 0.713 25 G HN 0.245 nan 8.290 nan 0.000 0.515 26 M N -0.709 118.862 119.600 -0.049 0.000 2.409 26 M HA 0.470 4.949 4.480 -0.001 0.000 0.329 26 M C 0.683 176.929 176.300 -0.091 0.000 1.180 26 M CA -0.742 54.526 55.300 -0.053 0.000 1.053 26 M CB 1.490 34.061 32.600 -0.048 0.000 1.586 26 M HN 0.170 nan 8.290 nan 0.000 0.461 27 R N 1.346 121.782 120.500 -0.107 0.000 2.254 27 R HA 0.519 4.858 4.340 -0.001 0.000 0.318 27 R C -1.587 174.498 176.300 -0.358 0.000 1.031 27 R CA -0.292 55.669 56.100 -0.230 0.000 0.905 27 R CB 0.747 30.923 30.300 -0.206 0.000 1.050 27 R HN 0.572 nan 8.270 nan 0.000 0.456 28 V N 6.109 125.750 119.914 -0.455 0.000 2.459 28 V HA 0.477 4.597 4.120 -0.001 0.000 0.295 28 V C -0.699 175.046 176.094 -0.582 0.000 1.029 28 V CA -0.510 61.574 62.300 -0.360 0.000 0.874 28 V CB 1.281 32.992 31.823 -0.186 0.000 0.985 28 V HN 0.587 nan 8.190 nan 0.000 0.438 29 F N 2.163 122.120 119.950 0.011 0.000 2.538 29 F HA 0.677 5.203 4.527 -0.002 0.000 0.325 29 F C 0.382 176.193 175.800 0.017 0.000 1.066 29 F CA -0.777 57.234 58.000 0.019 0.000 0.946 29 F CB 1.772 40.790 39.000 0.030 0.000 1.199 29 F HN 0.392 nan 8.300 nan 0.000 0.473 30 E N 0.557 120.883 120.200 0.210 0.000 2.317 30 E HA 0.824 5.173 4.350 -0.001 0.000 0.270 30 E C -1.457 175.210 176.600 0.113 0.000 0.885 30 E CA -1.144 55.327 56.400 0.118 0.000 0.760 30 E CB 2.641 32.385 29.700 0.074 0.000 1.227 30 E HN 0.677 nan 8.360 nan 0.000 0.434 31 A N 1.675 124.544 122.820 0.081 0.000 2.515 31 A HA 0.414 4.733 4.320 -0.001 0.000 0.298 31 A C -0.376 177.238 177.584 0.049 0.000 1.059 31 A CA -0.561 51.522 52.037 0.075 0.000 0.698 31 A CB 1.282 20.342 19.000 0.100 0.000 1.289 31 A HN 0.718 nan 8.150 nan 0.000 0.404 32 E N 0.174 120.402 120.200 0.048 0.000 2.481 32 E HA 0.130 4.479 4.350 -0.001 0.000 0.198 32 E C 0.243 176.863 176.600 0.034 0.000 1.027 32 E CA 0.772 57.192 56.400 0.034 0.000 0.900 32 E CB 0.698 30.417 29.700 0.032 0.000 0.993 32 E HN 0.796 nan 8.360 nan 0.000 0.482 33 T N -3.245 111.340 114.554 0.052 0.000 2.883 33 T HA 0.304 4.653 4.350 -0.001 0.000 0.296 33 T C 0.718 175.479 174.700 0.101 0.000 1.117 33 T CA -0.817 61.320 62.100 0.062 0.000 1.006 33 T CB 1.570 70.474 68.868 0.061 0.000 1.191 33 T HN -0.025 nan 8.240 nan 0.000 0.508 34 L N 0.606 121.902 121.223 0.122 0.000 1.989 34 L HA -0.153 4.186 4.340 -0.001 0.000 0.211 34 L C 2.728 179.757 176.870 0.263 0.000 1.071 34 L CA 1.616 56.597 54.840 0.236 0.000 0.749 34 L CB -0.310 41.869 42.059 0.201 0.000 0.890 34 L HN 0.687 nan 8.230 nan 0.000 0.431 35 Q N -0.538 119.354 119.800 0.153 0.000 2.084 35 Q HA -0.239 4.100 4.340 -0.001 0.000 0.202 35 Q C 2.325 178.393 176.000 0.114 0.000 0.978 35 Q CA 1.343 57.214 55.803 0.113 0.000 0.844 35 Q CB -0.404 28.375 28.738 0.068 0.000 0.898 35 Q HN 0.308 nan 8.270 nan 0.000 0.426 36 R N 0.392 120.960 120.500 0.114 0.000 2.092 36 R HA -0.034 4.305 4.340 -0.001 0.000 0.231 36 R C 2.169 178.561 176.300 0.154 0.000 1.119 36 R CA 1.531 57.694 56.100 0.104 0.000 0.970 36 R CB -1.105 29.244 30.300 0.082 0.000 0.864 36 R HN 0.346 nan 8.270 nan 0.000 0.440 37 G N 0.262 109.202 108.800 0.233 0.000 2.442 37 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.219 37 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.219 37 G C 1.445 176.620 174.900 0.459 0.000 1.141 37 G CA 0.858 46.178 45.100 0.368 0.000 0.763 37 G HN 0.328 nan 8.290 nan 0.000 0.554 38 L N -0.495 120.927 121.223 0.331 0.000 2.056 38 L HA 0.005 4.345 4.340 -0.001 0.000 0.207 38 L C 2.674 179.630 176.870 0.142 0.000 1.078 38 L CA 0.258 55.160 54.840 0.103 0.000 0.749 38 L CB -0.426 41.617 42.059 -0.028 0.000 0.901 38 L HN 0.190 nan 8.230 nan 0.000 0.433 39 L N 0.073 121.348 121.223 0.086 0.000 1.990 39 L HA -0.235 4.104 4.340 -0.001 0.000 0.213 39 L C 2.618 179.513 176.870 0.042 0.000 1.072 39 L CA 1.896 56.753 54.840 0.027 0.000 0.755 39 L CB -0.830 41.239 42.059 0.017 0.000 0.889 39 L HN 0.227 nan 8.230 nan 0.000 0.432 40 E N -0.124 120.123 120.200 0.078 0.000 2.110 40 E HA -0.190 4.159 4.350 -0.001 0.000 0.193 40 E C 2.197 178.837 176.600 0.067 0.000 0.988 40 E CA 1.290 57.718 56.400 0.046 0.000 0.804 40 E CB -0.554 29.188 29.700 0.071 0.000 0.745 40 E HN 0.618 nan 8.360 nan 0.000 0.458 41 A N 1.484 124.414 122.820 0.184 0.000 1.908 41 A HA -0.115 4.204 4.320 -0.001 0.000 0.218 41 A C 2.392 180.139 177.584 0.271 0.000 1.181 41 A CA 2.168 54.351 52.037 0.243 0.000 0.627 41 A CB -0.494 18.696 19.000 0.316 0.000 0.818 41 A HN 0.276 nan 8.150 nan 0.000 0.445 42 A N -1.885 121.075 122.820 0.233 0.000 2.016 42 A HA 0.069 4.388 4.320 -0.001 0.000 0.217 42 A C 2.220 179.797 177.584 -0.011 0.000 1.162 42 A CA 1.940 54.013 52.037 0.059 0.000 0.662 42 A CB -0.703 18.113 19.000 -0.306 0.000 0.812 42 A HN 0.406 nan 8.150 nan 0.000 0.450 43 T N -0.800 113.734 114.554 -0.033 0.000 2.852 43 T HA 0.008 4.357 4.350 -0.001 0.000 0.256 43 T C 1.878 176.502 174.700 -0.126 0.000 1.038 43 T CA 0.823 62.874 62.100 -0.082 0.000 1.141 43 T CB -0.061 68.752 68.868 -0.091 0.000 0.869 43 T HN 0.294 nan 8.240 nan 0.000 0.439 44 R N 0.891 121.283 120.500 -0.180 0.000 2.312 44 R HA 0.238 4.577 4.340 -0.001 0.000 0.205 44 R C 1.116 177.293 176.300 -0.206 0.000 0.904 44 R CA 0.538 56.417 56.100 -0.367 0.000 1.052 44 R CB -0.418 29.438 30.300 -0.739 0.000 1.014 44 R HN 0.419 nan 8.270 nan 0.000 0.503 45 K N 1.655 122.019 120.400 -0.061 0.000 3.148 45 K HA -0.134 4.185 4.320 -0.001 0.000 0.267 45 K C -2.144 174.478 176.600 0.038 0.000 0.996 45 K CA 1.108 57.403 56.287 0.013 0.000 0.737 45 K CB -2.735 29.775 32.500 0.018 0.000 1.308 45 K HN 0.310 nan 8.250 nan 0.000 0.470 46 P HA 0.152 nan 4.420 nan 0.000 0.267 46 P C -0.241 177.102 177.300 0.072 0.000 1.200 46 P CA 0.096 63.253 63.100 0.095 0.000 0.772 46 P CB 0.688 32.451 31.700 0.105 0.000 0.855 47 D N 0.687 121.133 120.400 0.076 0.000 2.289 47 D HA 0.085 4.724 4.640 -0.001 0.000 0.207 47 D C 0.666 176.964 176.300 -0.003 0.000 0.966 47 D CA 0.902 54.931 54.000 0.049 0.000 0.868 47 D CB 0.510 41.347 40.800 0.062 0.000 0.943 47 D HN 0.251 nan 8.370 nan 0.000 0.514 48 L N 0.213 121.442 121.223 0.010 0.000 2.506 48 L HA 0.406 4.745 4.340 -0.001 0.000 0.257 48 L C -1.885 174.987 176.870 0.003 0.000 0.964 48 L CA -0.639 54.187 54.840 -0.022 0.000 0.836 48 L CB 2.710 44.753 42.059 -0.027 0.000 1.384 48 L HN -0.294 nan 8.230 nan 0.000 0.410 49 I N 4.499 125.058 120.570 -0.017 0.000 2.436 49 I HA 0.428 4.597 4.170 -0.001 0.000 0.289 49 I C -0.749 175.329 176.117 -0.065 0.000 1.010 49 I CA -0.513 60.780 61.300 -0.011 0.000 1.098 49 I CB 1.958 39.977 38.000 0.031 0.000 1.266 49 I HN 0.431 nan 8.210 nan 0.000 0.434 50 I N 6.881 127.406 120.570 -0.075 0.000 2.312 50 I HA 0.300 4.470 4.170 -0.001 0.000 0.290 50 I C -0.773 175.249 176.117 -0.158 0.000 1.008 50 I CA -0.615 60.622 61.300 -0.105 0.000 1.226 50 I CB 1.651 39.610 38.000 -0.069 0.000 1.371 50 I HN 0.334 nan 8.210 nan 0.000 0.468 51 L N 6.918 128.014 121.223 -0.213 0.000 2.343 51 L HA 0.464 4.804 4.340 -0.001 0.000 0.278 51 L C -0.585 176.142 176.870 -0.238 0.000 0.996 51 L CA -0.177 54.474 54.840 -0.316 0.000 0.831 51 L CB 1.494 43.284 42.059 -0.447 0.000 1.232 51 L HN 0.462 nan 8.230 nan 0.000 0.413 52 D N 3.156 123.443 120.400 -0.188 0.000 2.350 52 D HA 0.169 4.808 4.640 -0.001 0.000 0.249 52 D C 0.920 177.134 176.300 -0.144 0.000 1.119 52 D CA 0.090 54.008 54.000 -0.137 0.000 0.886 52 D CB 1.016 41.774 40.800 -0.071 0.000 1.195 52 D HN 0.671 nan 8.370 nan 0.000 0.437 53 L N 2.567 123.712 121.223 -0.130 0.000 2.418 53 L HA 0.216 4.556 4.340 -0.001 0.000 0.218 53 L C 1.365 178.212 176.870 -0.037 0.000 1.125 53 L CA 0.161 54.949 54.840 -0.087 0.000 0.835 53 L CB -0.028 41.983 42.059 -0.081 0.000 0.953 53 L HN 0.462 nan 8.230 nan 0.000 0.454 54 G N 1.248 110.028 108.800 -0.033 0.000 2.607 54 G HA2 0.578 4.537 3.960 -0.001 0.000 0.332 54 G HA3 0.578 4.537 3.960 -0.001 0.000 0.332 54 G C -0.712 174.182 174.900 -0.009 0.000 1.046 54 G CA -0.244 44.850 45.100 -0.010 0.000 1.099 54 G HN -0.025 nan 8.290 nan 0.000 0.451 55 L N 3.272 124.496 121.223 0.000 0.000 2.354 55 L HA 0.439 4.778 4.340 -0.001 0.000 0.269 55 L C -1.372 175.510 176.870 0.020 0.000 1.005 55 L CA -2.286 52.558 54.840 0.007 0.000 0.819 55 L CB 3.182 45.247 42.059 0.010 0.000 1.311 55 L HN 0.232 nan 8.230 nan 0.000 0.423 56 P HA -0.108 nan 4.420 nan 0.000 0.223 56 P C 0.216 177.533 177.300 0.028 0.000 1.151 56 P CA 0.980 64.093 63.100 0.022 0.000 0.787 56 P CB 0.088 31.800 31.700 0.021 0.000 0.788 57 D N -1.138 119.285 120.400 0.037 0.000 2.424 57 D HA 0.366 5.005 4.640 -0.001 0.000 0.220 57 D C 0.805 177.135 176.300 0.050 0.000 1.150 57 D CA -0.463 53.562 54.000 0.042 0.000 0.831 57 D CB 0.255 41.084 40.800 0.047 0.000 0.981 57 D HN 0.171 nan 8.370 nan 0.000 0.500 58 G N -0.168 108.661 108.800 0.048 0.000 2.353 58 G HA2 0.083 4.042 3.960 -0.001 0.000 0.308 58 G HA3 0.083 4.042 3.960 -0.001 0.000 0.308 58 G C -1.865 173.067 174.900 0.052 0.000 1.418 58 G CA -0.975 44.156 45.100 0.052 0.000 0.966 58 G HN 0.032 nan 8.290 nan 0.000 0.638 59 D N 0.021 120.452 120.400 0.052 0.000 2.425 59 D HA 0.359 4.998 4.640 -0.001 0.000 0.247 59 D C 1.746 178.086 176.300 0.067 0.000 1.147 59 D CA 0.895 54.925 54.000 0.049 0.000 0.879 59 D CB 1.289 42.118 40.800 0.049 0.000 1.179 59 D HN 0.709 nan 8.370 nan 0.000 0.456 60 G N 3.807 112.635 108.800 0.046 0.000 2.479 60 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.220 60 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.220 60 G C 1.661 176.624 174.900 0.105 0.000 1.115 60 G CA 0.153 45.285 45.100 0.055 0.000 0.757 60 G HN 0.682 nan 8.290 nan 0.000 0.560 61 I N 0.076 120.697 120.570 0.084 0.000 2.335 61 I HA -0.127 4.042 4.170 -0.001 0.000 0.251 61 I C 2.320 178.497 176.117 0.101 0.000 1.129 61 I CA 1.091 62.445 61.300 0.089 0.000 1.402 61 I CB 0.133 38.176 38.000 0.071 0.000 1.069 61 I HN 0.081 nan 8.210 nan 0.000 0.424 62 E N 0.168 120.431 120.200 0.106 0.000 2.208 62 E HA -0.222 4.128 4.350 -0.001 0.000 0.193 62 E C 1.874 178.550 176.600 0.125 0.000 0.988 62 E CA 0.921 57.378 56.400 0.095 0.000 0.828 62 E CB -0.410 29.339 29.700 0.081 0.000 0.763 62 E HN 0.542 nan 8.360 nan 0.000 0.478 63 F N 1.471 121.428 119.950 0.012 0.000 2.102 63 F HA -0.170 4.356 4.527 -0.002 0.000 0.298 63 F C 2.117 177.902 175.800 -0.025 0.000 1.105 63 F CA 1.239 59.245 58.000 0.009 0.000 1.239 63 F CB -0.193 38.808 39.000 0.002 0.000 0.991 63 F HN -0.100 nan 8.300 nan 0.000 0.474 64 I N 0.066 120.805 120.570 0.283 0.000 2.179 64 I HA -0.310 3.859 4.170 -0.001 0.000 0.242 64 I C 2.560 178.667 176.117 -0.017 0.000 1.088 64 I CA 1.423 62.801 61.300 0.130 0.000 1.357 64 I CB -0.541 37.521 38.000 0.104 0.000 1.051 64 I HN 0.061 nan 8.210 nan 0.000 0.409 65 R N 0.435 120.938 120.500 0.005 0.000 2.083 65 R HA -0.216 4.123 4.340 -0.001 0.000 0.237 65 R C 2.162 178.430 176.300 -0.053 0.000 1.137 65 R CA 1.913 58.003 56.100 -0.017 0.000 0.951 65 R CB -0.494 29.813 30.300 0.012 0.000 0.851 65 R HN 0.445 nan 8.270 nan 0.000 0.434 66 D N 0.799 121.161 120.400 -0.063 0.000 2.084 66 D HA -0.163 4.476 4.640 -0.001 0.000 0.196 66 D C 1.965 178.159 176.300 -0.177 0.000 0.985 66 D CA 1.009 54.984 54.000 -0.041 0.000 0.826 66 D CB 0.025 40.813 40.800 -0.021 0.000 0.978 66 D HN 0.052 nan 8.370 nan 0.000 0.456 67 L N 1.425 122.387 121.223 -0.435 0.000 2.043 67 L HA -0.160 4.179 4.340 -0.001 0.000 0.212 67 L C 2.395 178.740 176.870 -0.875 0.000 1.075 67 L CA 1.639 55.934 54.840 -0.909 0.000 0.752 67 L CB -0.412 41.207 42.059 -0.734 0.000 0.891 67 L HN -0.077 nan 8.230 nan 0.000 0.432 68 R N -0.287 119.960 120.500 -0.422 0.000 2.237 68 R HA -0.104 4.235 4.340 -0.001 0.000 0.219 68 R C 2.091 178.274 176.300 -0.196 0.000 1.080 68 R CA 1.125 57.061 56.100 -0.273 0.000 0.995 68 R CB -0.473 29.743 30.300 -0.140 0.000 0.875 68 R HN 0.664 nan 8.270 nan 0.000 0.462 69 Q N -0.634 119.071 119.800 -0.158 0.000 2.226 69 Q HA -0.134 4.205 4.340 -0.001 0.000 0.204 69 Q C 1.201 177.258 176.000 0.095 0.000 0.975 69 Q CA 1.341 57.148 55.803 0.008 0.000 0.866 69 Q CB 0.069 28.879 28.738 0.120 0.000 0.915 69 Q HN 0.589 nan 8.270 nan 0.000 0.440 70 W N -2.651 118.627 121.300 -0.037 0.000 2.079 70 W HA 0.546 5.206 4.660 -0.001 0.000 0.285 70 W C -0.163 176.343 176.519 -0.023 0.000 0.891 70 W CA -0.388 56.938 57.345 -0.031 0.000 1.308 70 W CB 0.293 29.727 29.460 -0.043 0.000 1.047 70 W HN -0.157 nan 8.180 nan 0.000 0.522 71 S N 0.590 116.093 115.700 -0.329 0.000 2.546 71 S HA 0.616 5.085 4.470 -0.001 0.000 0.272 71 S C -0.081 174.393 174.600 -0.211 0.000 1.140 71 S CA 0.317 58.350 58.200 -0.278 0.000 0.920 71 S CB 1.663 64.508 63.200 -0.591 0.000 1.083 71 S HN 0.181 nan 8.310 nan 0.000 0.476 72 A N 3.453 126.227 122.820 -0.077 0.000 2.423 72 A HA 0.436 4.755 4.320 -0.001 0.000 0.246 72 A C 0.661 178.184 177.584 -0.103 0.000 1.278 72 A CA -0.131 51.885 52.037 -0.034 0.000 0.903 72 A CB -0.204 18.845 19.000 0.081 0.000 0.997 72 A HN 0.891 nan 8.150 nan 0.000 0.510 73 V N 1.737 121.558 119.914 -0.155 0.000 2.694 73 V HA 0.134 4.253 4.120 -0.001 0.000 0.306 73 V C -2.317 173.616 176.094 -0.268 0.000 1.054 73 V CA -1.412 60.742 62.300 -0.243 0.000 1.161 73 V CB 0.809 32.553 31.823 -0.130 0.000 0.916 73 V HN 0.325 nan 8.190 nan 0.000 0.490 74 P HA 0.201 nan 4.420 nan 0.000 0.267 74 P C -1.261 175.963 177.300 -0.126 0.000 1.200 74 P CA 0.152 63.117 63.100 -0.226 0.000 0.772 74 P CB 0.576 32.143 31.700 -0.221 0.000 0.855 75 V N 4.709 124.571 119.914 -0.087 0.000 2.623 75 V HA 0.369 4.489 4.120 -0.001 0.000 0.304 75 V C -0.048 176.004 176.094 -0.070 0.000 1.054 75 V CA -0.415 61.847 62.300 -0.063 0.000 0.882 75 V CB 1.767 33.573 31.823 -0.028 0.000 1.002 75 V HN 0.395 nan 8.190 nan 0.000 0.424 76 I N 5.471 125.987 120.570 -0.090 0.000 2.354 76 I HA 0.520 4.689 4.170 -0.001 0.000 0.292 76 I C -0.031 175.993 176.117 -0.155 0.000 0.989 76 I CA -0.848 60.386 61.300 -0.110 0.000 1.188 76 I CB 1.956 39.883 38.000 -0.123 0.000 1.342 76 I HN 0.528 nan 8.210 nan 0.000 0.457 77 V N 5.721 125.526 119.914 -0.182 0.000 2.713 77 V HA 0.643 4.762 4.120 -0.001 0.000 0.307 77 V C -0.460 175.390 176.094 -0.408 0.000 1.052 77 V CA -0.649 61.483 62.300 -0.280 0.000 0.967 77 V CB 1.781 33.439 31.823 -0.274 0.000 1.019 77 V HN 0.545 nan 8.190 nan 0.000 0.459 78 L N 3.149 124.151 121.223 -0.368 0.000 2.342 78 L HA 0.834 5.173 4.340 -0.001 0.000 0.271 78 L C 0.005 176.682 176.870 -0.322 0.000 1.008 78 L CA -0.306 54.348 54.840 -0.310 0.000 0.818 78 L CB 1.988 43.993 42.059 -0.090 0.000 1.296 78 L HN 0.906 nan 8.230 nan 0.000 0.427 79 S N -0.279 115.279 115.700 -0.237 0.000 2.550 79 S HA 0.611 5.080 4.470 -0.001 0.000 0.270 79 S C 0.335 174.952 174.600 0.028 0.000 1.145 79 S CA 0.158 58.287 58.200 -0.119 0.000 0.852 79 S CB 1.952 65.070 63.200 -0.135 0.000 1.119 79 S HN 0.703 nan 8.310 nan 0.000 0.465 80 A N 2.999 125.841 122.820 0.037 0.000 2.066 80 A HA 0.192 4.511 4.320 -0.001 0.000 0.218 80 A C 0.934 178.564 177.584 0.077 0.000 1.157 80 A CA 0.665 52.733 52.037 0.052 0.000 0.670 80 A CB -0.158 18.859 19.000 0.028 0.000 0.804 80 A HN 0.681 nan 8.150 nan 0.000 0.453 81 R N 0.737 121.299 120.500 0.103 0.000 2.389 81 R HA 0.212 4.551 4.340 -0.001 0.000 0.295 81 R C 0.645 177.047 176.300 0.171 0.000 1.075 81 R CA 0.701 56.874 56.100 0.123 0.000 1.005 81 R CB 0.778 31.157 30.300 0.132 0.000 0.987 81 R HN 0.463 nan 8.270 nan 0.000 0.452 82 S N 0.337 116.100 115.700 0.105 0.000 2.540 82 S HA 0.046 4.516 4.470 -0.001 0.000 0.218 82 S C 0.182 174.792 174.600 0.018 0.000 0.977 82 S CA -0.427 57.822 58.200 0.082 0.000 0.918 82 S CB 0.245 63.480 63.200 0.059 0.000 0.806 82 S HN 0.479 nan 8.310 nan 0.000 0.496 83 E N 2.536 122.747 120.200 0.018 0.000 2.417 83 E HA 0.117 4.466 4.350 -0.001 0.000 0.261 83 E C 0.954 177.512 176.600 -0.070 0.000 1.000 83 E CA 0.047 56.438 56.400 -0.015 0.000 0.919 83 E CB 0.400 30.103 29.700 0.004 0.000 0.955 83 E HN 0.383 nan 8.360 nan 0.000 0.455 84 E N 1.912 122.069 120.200 -0.072 0.000 2.097 84 E HA -0.260 4.089 4.350 -0.001 0.000 0.196 84 E C 1.657 178.193 176.600 -0.108 0.000 1.000 84 E CA 1.497 57.835 56.400 -0.104 0.000 0.804 84 E CB 0.098 29.756 29.700 -0.071 0.000 0.740 84 E HN 0.594 nan 8.360 nan 0.000 0.454 85 S N 0.410 116.072 115.700 -0.064 0.000 2.399 85 S HA -0.181 4.289 4.470 -0.001 0.000 0.231 85 S C 1.476 176.047 174.600 -0.048 0.000 1.022 85 S CA 1.585 59.757 58.200 -0.046 0.000 0.983 85 S CB -0.165 63.022 63.200 -0.021 0.000 0.803 85 S HN 0.164 nan 8.310 nan 0.000 0.480 86 D N 1.558 121.927 120.400 -0.051 0.000 2.123 86 D HA 0.055 4.694 4.640 -0.001 0.000 0.200 86 D C 2.154 178.396 176.300 -0.097 0.000 0.976 86 D CA 1.115 55.113 54.000 -0.004 0.000 0.831 86 D CB -0.120 40.726 40.800 0.077 0.000 0.974 86 D HN 0.495 nan 8.370 nan 0.000 0.469 87 K N 0.150 120.319 120.400 -0.386 0.000 2.026 87 K HA -0.078 4.241 4.320 -0.001 0.000 0.208 87 K C 2.215 178.665 176.600 -0.250 0.000 1.048 87 K CA 0.803 56.678 56.287 -0.685 0.000 0.929 87 K CB -0.156 31.893 32.500 -0.752 0.000 0.713 87 K HN 0.179 nan 8.250 nan 0.000 0.439 88 I N 1.305 121.781 120.570 -0.158 0.000 2.163 88 I HA -0.318 3.852 4.170 -0.001 0.000 0.243 88 I C 2.609 178.706 176.117 -0.032 0.000 1.085 88 I CA 1.341 62.595 61.300 -0.077 0.000 1.347 88 I CB -0.487 37.477 38.000 -0.059 0.000 1.044 88 I HN 0.170 nan 8.210 nan 0.000 0.408 89 A N 0.698 123.508 122.820 -0.016 0.000 1.883 89 A HA -0.196 4.123 4.320 -0.001 0.000 0.217 89 A C 2.536 180.144 177.584 0.041 0.000 1.186 89 A CA 2.085 54.131 52.037 0.015 0.000 0.624 89 A CB -0.961 18.054 19.000 0.026 0.000 0.822 89 A HN 0.452 nan 8.150 nan 0.000 0.444 90 A N -0.476 122.391 122.820 0.079 0.000 1.898 90 A HA 0.011 4.330 4.320 -0.001 0.000 0.216 90 A C 2.186 179.824 177.584 0.090 0.000 1.181 90 A CA 1.456 53.567 52.037 0.124 0.000 0.620 90 A CB -0.563 18.598 19.000 0.268 0.000 0.819 90 A HN 0.470 nan 8.150 nan 0.000 0.442 91 L N -0.670 120.594 121.223 0.068 0.000 2.027 91 L HA -0.155 4.184 4.340 -0.001 0.000 0.206 91 L C 1.938 178.820 176.870 0.020 0.000 1.074 91 L CA 1.379 56.242 54.840 0.040 0.000 0.745 91 L CB -0.569 41.497 42.059 0.012 0.000 0.898 91 L HN 0.250 nan 8.230 nan 0.000 0.433 92 D N 0.062 120.469 120.400 0.012 0.000 2.264 92 D HA -0.084 4.555 4.640 -0.001 0.000 0.208 92 D C 2.119 178.425 176.300 0.010 0.000 0.966 92 D CA 1.161 55.165 54.000 0.007 0.000 0.864 92 D CB 0.138 40.940 40.800 0.002 0.000 0.933 92 D HN 0.282 nan 8.370 nan 0.000 0.499 93 A N -0.431 122.401 122.820 0.019 0.000 2.119 93 A HA 0.301 4.620 4.320 -0.001 0.000 0.217 93 A C 1.817 179.406 177.584 0.008 0.000 1.153 93 A CA 1.603 53.650 52.037 0.018 0.000 0.692 93 A CB 0.066 19.085 19.000 0.032 0.000 0.799 93 A HN 0.298 nan 8.150 nan 0.000 0.458 94 G N -2.946 105.860 108.800 0.009 0.000 2.370 94 G HA2 0.280 4.239 3.960 -0.001 0.000 0.174 94 G HA3 0.280 4.239 3.960 -0.001 0.000 0.174 94 G C 0.335 175.234 174.900 -0.002 0.000 1.002 94 G CA 0.021 45.118 45.100 -0.005 0.000 0.730 94 G HN 1.292 nan 8.290 nan 0.000 0.497 95 A N 0.455 123.286 122.820 0.019 0.000 2.445 95 A HA 0.529 4.848 4.320 -0.001 0.000 0.242 95 A C 1.032 178.621 177.584 0.009 0.000 1.075 95 A CA 0.865 52.912 52.037 0.017 0.000 0.777 95 A CB 0.290 19.316 19.000 0.044 0.000 1.013 95 A HN 0.196 nan 8.150 nan 0.000 0.493 96 D N -0.382 120.012 120.400 -0.009 0.000 2.305 96 D HA 0.046 4.685 4.640 -0.001 0.000 0.206 96 D C -0.298 176.002 176.300 0.000 0.000 0.974 96 D CA 0.954 54.948 54.000 -0.011 0.000 0.871 96 D CB 0.457 41.238 40.800 -0.031 0.000 0.947 96 D HN 0.615 nan 8.370 nan 0.000 0.516 97 D N -1.456 118.948 120.400 0.007 0.000 2.653 97 D HA 0.190 4.829 4.640 -0.001 0.000 0.258 97 D C -1.923 174.418 176.300 0.068 0.000 1.252 97 D CA -0.570 53.443 54.000 0.022 0.000 0.777 97 D CB 1.811 42.598 40.800 -0.021 0.000 1.339 97 D HN -0.205 nan 8.370 nan 0.000 0.422 98 Y N 1.309 121.562 120.300 -0.079 0.000 2.401 98 Y HA 0.558 5.107 4.550 -0.002 0.000 0.330 98 Y C -1.869 173.971 175.900 -0.101 0.000 1.071 98 Y CA -0.663 57.388 58.100 -0.082 0.000 1.049 98 Y CB 0.988 39.418 38.460 -0.049 0.000 1.239 98 Y HN 0.270 nan 8.280 nan 0.000 0.437 99 L N 5.604 126.781 121.223 -0.077 0.000 2.349 99 L HA 0.578 4.917 4.340 -0.001 0.000 0.278 99 L C -0.237 176.636 176.870 0.005 0.000 0.996 99 L CA -0.469 54.319 54.840 -0.085 0.000 0.825 99 L CB 2.106 43.873 42.059 -0.487 0.000 1.243 99 L HN 0.699 nan 8.230 nan 0.000 0.412 100 S N 2.059 117.881 115.700 0.203 0.000 2.586 100 S HA 0.590 5.060 4.470 -0.001 0.000 0.274 100 S C -0.244 174.523 174.600 0.278 0.000 1.281 100 S CA -0.933 57.406 58.200 0.231 0.000 1.035 100 S CB 1.075 64.423 63.200 0.248 0.000 0.962 100 S HN 0.468 nan 8.310 nan 0.000 0.512 101 K N 2.083 122.625 120.400 0.238 0.000 2.174 101 K HA 0.470 4.789 4.320 -0.001 0.000 0.275 101 K C -2.277 174.370 176.600 0.079 0.000 1.015 101 K CA -1.648 54.747 56.287 0.180 0.000 0.933 101 K CB 0.315 32.864 32.500 0.080 0.000 1.025 101 K HN 0.556 nan 8.250 nan 0.000 0.463 102 P HA 0.272 nan 4.420 nan 0.000 0.281 102 P C -1.121 176.206 177.300 0.046 0.000 1.249 102 P CA -0.455 62.607 63.100 -0.063 0.000 0.810 102 P CB 0.449 32.086 31.700 -0.105 0.000 1.008 103 F N -1.741 118.221 119.950 0.020 0.000 2.629 103 F HA 0.770 5.297 4.527 -0.000 0.000 0.316 103 F C -0.077 175.762 175.800 0.065 0.000 1.081 103 F CA -1.405 56.620 58.000 0.041 0.000 0.954 103 F CB 0.793 39.821 39.000 0.047 0.000 1.337 103 F HN 0.385 nan 8.300 nan 0.000 0.474 104 G N 1.245 110.216 108.800 0.285 0.000 2.395 104 G HA2 0.385 4.344 3.960 -0.001 0.000 0.283 104 G HA3 0.385 4.344 3.960 -0.001 0.000 0.283 104 G C 0.297 175.407 174.900 0.351 0.000 1.178 104 G CA -0.470 44.758 45.100 0.213 0.000 0.837 104 G HN 0.912 nan 8.290 nan 0.000 0.518 105 I N 2.686 123.424 120.570 0.281 0.000 2.264 105 I HA -0.095 4.074 4.170 -0.001 0.000 0.248 105 I C 2.515 178.717 176.117 0.142 0.000 1.111 105 I CA 2.158 63.594 61.300 0.228 0.000 1.382 105 I CB -0.494 37.543 38.000 0.061 0.000 1.060 105 I HN 0.510 nan 8.210 nan 0.000 0.418 106 G N -0.521 108.346 108.800 0.113 0.000 2.418 106 G HA2 -0.312 3.647 3.960 -0.001 0.000 0.217 106 G HA3 -0.312 3.647 3.960 -0.001 0.000 0.217 106 G C 1.620 176.561 174.900 0.068 0.000 1.158 106 G CA 0.873 46.014 45.100 0.069 0.000 0.771 106 G HN 0.539 nan 8.290 nan 0.000 0.545 107 E N -0.358 119.902 120.200 0.099 0.000 2.072 107 E HA -0.104 4.245 4.350 -0.001 0.000 0.191 107 E C 2.417 179.033 176.600 0.027 0.000 0.985 107 E CA 0.739 57.179 56.400 0.067 0.000 0.801 107 E CB -0.186 29.566 29.700 0.087 0.000 0.750 107 E HN 0.281 nan 8.360 nan 0.000 0.452 108 L N 1.482 122.734 121.223 0.049 0.000 2.013 108 L HA -0.264 4.075 4.340 -0.001 0.000 0.212 108 L C 2.178 179.032 176.870 -0.028 0.000 1.073 108 L CA 1.928 56.741 54.840 -0.046 0.000 0.753 108 L CB -0.575 41.493 42.059 0.014 0.000 0.890 108 L HN 0.175 nan 8.230 nan 0.000 0.432 109 Q N -0.810 118.992 119.800 0.003 0.000 2.061 109 Q HA -0.198 4.141 4.340 -0.001 0.000 0.204 109 Q C 2.274 178.267 176.000 -0.012 0.000 0.984 109 Q CA 1.906 57.702 55.803 -0.011 0.000 0.846 109 Q CB -0.422 28.311 28.738 -0.008 0.000 0.902 109 Q HN 0.714 nan 8.270 nan 0.000 0.421 110 A N 1.066 123.884 122.820 -0.003 0.000 1.902 110 A HA -0.208 4.111 4.320 -0.001 0.000 0.217 110 A C 1.971 179.548 177.584 -0.012 0.000 1.181 110 A CA 1.448 53.483 52.037 -0.004 0.000 0.623 110 A CB -0.388 18.615 19.000 0.004 0.000 0.818 110 A HN 0.218 nan 8.150 nan 0.000 0.443 111 R N -1.288 119.197 120.500 -0.024 0.000 2.115 111 R HA -0.020 4.319 4.340 -0.001 0.000 0.230 111 R C 1.883 178.162 176.300 -0.036 0.000 1.111 111 R CA 0.955 57.035 56.100 -0.034 0.000 0.976 111 R CB -0.412 29.854 30.300 -0.057 0.000 0.870 111 R HN 0.384 nan 8.270 nan 0.000 0.445 112 L N 1.062 122.262 121.223 -0.039 0.000 2.012 112 L HA -0.174 4.165 4.340 -0.001 0.000 0.210 112 L C 2.263 179.122 176.870 -0.020 0.000 1.073 112 L CA 1.747 56.566 54.840 -0.035 0.000 0.748 112 L CB -0.465 41.574 42.059 -0.034 0.000 0.891 112 L HN 0.066 nan 8.230 nan 0.000 0.431 113 R N -1.468 119.024 120.500 -0.014 0.000 2.081 113 R HA -0.134 4.206 4.340 -0.001 0.000 0.235 113 R C 2.139 178.439 176.300 0.000 0.000 1.131 113 R CA 1.454 57.551 56.100 -0.005 0.000 0.960 113 R CB -0.693 29.605 30.300 -0.003 0.000 0.856 113 R HN 0.227 nan 8.270 nan 0.000 0.436 114 V N 1.165 121.077 119.914 -0.003 0.000 2.287 114 V HA -0.272 3.848 4.120 -0.001 0.000 0.248 114 V C 2.442 178.540 176.094 0.007 0.000 1.053 114 V CA 2.085 64.386 62.300 0.002 0.000 1.027 114 V CB -0.732 31.090 31.823 -0.002 0.000 0.646 114 V HN 0.432 nan 8.190 nan 0.000 0.447 115 A N -0.833 121.985 122.820 -0.004 0.000 2.014 115 A HA -0.024 4.295 4.320 -0.001 0.000 0.218 115 A C 2.134 179.725 177.584 0.012 0.000 1.163 115 A CA 1.318 53.352 52.037 -0.006 0.000 0.652 115 A CB -0.368 18.612 19.000 -0.034 0.000 0.808 115 A HN 0.529 nan 8.150 nan 0.000 0.449 116 L N -0.818 120.415 121.223 0.017 0.000 2.446 116 L HA -0.038 4.301 4.340 -0.001 0.000 0.219 116 L C 2.654 179.557 176.870 0.054 0.000 1.116 116 L CA 0.914 55.776 54.840 0.037 0.000 0.844 116 L CB -0.218 41.854 42.059 0.021 0.000 0.970 116 L HN 0.552 nan 8.230 nan 0.000 0.457 117 R N -0.692 119.833 120.500 0.040 0.000 2.052 117 R HA 0.019 4.358 4.340 -0.001 0.000 0.224 117 R C 2.219 178.546 176.300 0.044 0.000 1.149 117 R CA 0.110 56.230 56.100 0.033 0.000 0.962 117 R CB -0.504 29.808 30.300 0.021 0.000 0.856 117 R HN -0.070 nan 8.270 nan 0.000 0.433 118 R N 0.599 121.129 120.500 0.050 0.000 2.119 118 R HA -0.186 4.153 4.340 -0.001 0.000 0.246 118 R C 1.851 178.206 176.300 0.091 0.000 1.146 118 R CA 1.935 58.071 56.100 0.060 0.000 0.962 118 R CB -0.969 29.366 30.300 0.060 0.000 0.863 118 R HN 0.474 nan 8.270 nan 0.000 0.442 119 H N -0.201 118.869 119.070 -0.001 0.000 2.551 119 H HA 0.227 4.784 4.556 0.000 0.000 0.266 119 H C 0.360 175.690 175.328 0.003 0.000 0.977 119 H CA 0.189 56.238 56.048 0.001 0.000 1.163 119 H CB 0.382 30.144 29.762 0.001 0.000 1.381 119 H HN -0.021 nan 8.280 nan 0.000 0.581 120 S N 0.000 115.731 115.700 0.052 0.000 2.498 120 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 120 S CA 0.000 58.210 58.200 0.017 0.000 1.107 120 S CB 0.000 63.218 63.200 0.031 0.000 0.593 120 S HN 0.000 nan 8.310 nan 0.000 0.517