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 1m4d_1_B DATA FIRST_RESID 6 DATA SEQUENCE HTARLVHTAD LDSETRQDIR QMVTGAFAGD FTETDWEHTL GGMHALIWHH DATA SEQUENCE GAIIAHAAVI QRRLIYRGNA LRCGYVEGVA VRADWRGQRL VSALLDAVEQ DATA SEQUENCE VMRGAYQLGA LSSSARARRL YASRGWLPWH GPTSVLAPTG PVRTPDDDGT DATA SEQUENCE VFVLPIDISL DTSAELMCDW RAGDVW 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 6 H HA 0.000 nan 4.556 nan 0.000 0.296 6 H C 0.000 175.354 175.328 0.043 0.000 0.993 6 H CA 0.000 56.077 56.048 0.049 0.000 1.023 6 H CB 0.000 29.772 29.762 0.016 0.000 1.292 7 T N 1.078 115.733 114.554 0.168 0.000 2.916 7 T HA 0.585 4.935 4.350 -0.001 0.000 0.298 7 T C -0.049 174.725 174.700 0.125 0.000 1.031 7 T CA -0.541 61.629 62.100 0.116 0.000 0.993 7 T CB 2.088 71.008 68.868 0.088 0.000 1.045 7 T HN 0.704 nan 8.240 nan 0.000 0.454 8 A N 3.148 126.024 122.820 0.092 0.000 2.322 8 A HA 0.719 5.038 4.320 -0.001 0.000 0.269 8 A C 0.159 177.815 177.584 0.120 0.000 1.094 8 A CA -0.518 51.571 52.037 0.086 0.000 0.807 8 A CB 0.437 19.459 19.000 0.037 0.000 1.047 8 A HN 0.782 nan 8.150 nan 0.000 0.487 9 R N 0.630 121.231 120.500 0.168 0.000 2.589 9 R HA 0.558 4.897 4.340 -0.001 0.000 0.293 9 R C -1.384 175.017 176.300 0.169 0.000 0.963 9 R CA -0.572 55.650 56.100 0.203 0.000 0.905 9 R CB 1.500 32.015 30.300 0.357 0.000 1.144 9 R HN 0.634 nan 8.270 nan 0.000 0.459 10 L N 2.707 124.018 121.223 0.146 0.000 2.282 10 L HA 0.512 4.852 4.340 -0.001 0.000 0.288 10 L C -0.720 176.254 176.870 0.173 0.000 1.033 10 L CA -0.812 54.110 54.840 0.136 0.000 0.807 10 L CB 1.779 43.901 42.059 0.105 0.000 1.209 10 L HN 0.263 nan 8.230 nan 0.000 0.423 11 V N 2.134 122.172 119.914 0.206 0.000 2.623 11 V HA 0.282 4.401 4.120 -0.001 0.000 0.304 11 V C -0.176 176.088 176.094 0.283 0.000 1.054 11 V CA -0.797 61.645 62.300 0.236 0.000 0.882 11 V CB 1.686 33.659 31.823 0.250 0.000 1.002 11 V HN 0.650 nan 8.190 nan 0.000 0.424 12 H N 2.365 121.547 119.070 0.186 0.000 2.771 12 H HA 0.098 4.653 4.556 -0.001 0.000 0.364 12 H C 1.165 176.652 175.328 0.265 0.000 1.133 12 H CA 0.947 57.111 56.048 0.193 0.000 1.423 12 H CB 1.765 31.597 29.762 0.117 0.000 1.425 12 H HN 0.786 nan 8.280 nan 0.000 0.606 13 T N 3.589 118.036 114.554 -0.178 0.000 2.699 13 T HA -0.207 4.143 4.350 -0.001 0.000 0.268 13 T C 2.006 176.813 174.700 0.178 0.000 1.036 13 T CA 1.751 63.909 62.100 0.096 0.000 1.147 13 T CB -0.365 68.517 68.868 0.025 0.000 0.862 13 T HN 0.697 nan 8.240 nan 0.000 0.446 14 A N 1.420 124.476 122.820 0.393 0.000 2.070 14 A HA -0.096 4.224 4.320 -0.001 0.000 0.220 14 A C 1.843 179.544 177.584 0.196 0.000 1.159 14 A CA 1.298 53.504 52.037 0.281 0.000 0.656 14 A CB -0.286 18.874 19.000 0.267 0.000 0.800 14 A HN 0.356 nan 8.150 nan 0.000 0.453 15 D N -0.461 120.072 120.400 0.221 0.000 2.339 15 D HA 0.150 4.790 4.640 -0.001 0.000 0.217 15 D C 0.100 176.477 176.300 0.129 0.000 1.050 15 D CA 0.139 54.232 54.000 0.154 0.000 0.856 15 D CB 0.045 40.943 40.800 0.163 0.000 0.922 15 D HN 0.379 nan 8.370 nan 0.000 0.518 16 L N 2.316 123.608 121.223 0.115 0.000 2.361 16 L HA 0.110 4.449 4.340 -0.001 0.000 0.278 16 L C 0.611 177.529 176.870 0.081 0.000 1.113 16 L CA -0.742 54.150 54.840 0.087 0.000 0.849 16 L CB 0.537 42.612 42.059 0.027 0.000 1.155 16 L HN -0.061 nan 8.230 nan 0.000 0.452 17 D N 0.757 121.206 120.400 0.082 0.000 2.363 17 D HA 0.015 4.655 4.640 -0.001 0.000 0.240 17 D C 1.133 177.470 176.300 0.063 0.000 1.236 17 D CA -0.159 53.880 54.000 0.066 0.000 0.927 17 D CB 0.670 41.505 40.800 0.058 0.000 1.150 17 D HN 0.518 nan 8.370 nan 0.000 0.458 18 S N -0.754 114.978 115.700 0.053 0.000 2.423 18 S HA -0.243 4.227 4.470 -0.001 0.000 0.231 18 S C 1.689 176.312 174.600 0.038 0.000 1.014 18 S CA 1.003 59.231 58.200 0.048 0.000 0.965 18 S CB -0.598 62.626 63.200 0.040 0.000 0.785 18 S HN 0.722 nan 8.310 nan 0.000 0.495 19 E N 1.474 121.698 120.200 0.039 0.000 2.072 19 E HA -0.107 4.243 4.350 -0.001 0.000 0.190 19 E C 1.788 178.415 176.600 0.045 0.000 0.982 19 E CA 1.548 57.969 56.400 0.035 0.000 0.803 19 E CB -0.498 29.225 29.700 0.040 0.000 0.755 19 E HN 0.508 nan 8.360 nan 0.000 0.453 20 T N 0.700 115.298 114.554 0.074 0.000 2.777 20 T HA -0.147 4.203 4.350 -0.001 0.000 0.266 20 T C 1.817 176.542 174.700 0.042 0.000 1.040 20 T CA 1.305 63.465 62.100 0.099 0.000 1.141 20 T CB -0.277 68.687 68.868 0.161 0.000 0.868 20 T HN 0.186 nan 8.240 nan 0.000 0.444 21 R N 0.889 121.416 120.500 0.045 0.000 2.105 21 R HA -0.138 4.201 4.340 -0.001 0.000 0.239 21 R C 2.499 178.798 176.300 -0.001 0.000 1.135 21 R CA 1.678 57.816 56.100 0.065 0.000 0.967 21 R CB -0.198 30.175 30.300 0.122 0.000 0.861 21 R HN 0.469 nan 8.270 nan 0.000 0.442 22 Q N 0.112 119.890 119.800 -0.038 0.000 2.083 22 Q HA -0.156 4.184 4.340 -0.001 0.000 0.198 22 Q C 1.222 177.131 176.000 -0.152 0.000 0.969 22 Q CA 1.822 57.553 55.803 -0.120 0.000 0.838 22 Q CB 0.080 28.774 28.738 -0.074 0.000 0.900 22 Q HN 0.321 nan 8.270 nan 0.000 0.436 23 D N 0.493 120.842 120.400 -0.085 0.000 2.123 23 D HA -0.166 4.473 4.640 -0.001 0.000 0.196 23 D C 1.853 178.065 176.300 -0.146 0.000 0.992 23 D CA 1.197 55.148 54.000 -0.082 0.000 0.833 23 D CB -0.125 40.664 40.800 -0.018 0.000 0.954 23 D HN 0.381 nan 8.370 nan 0.000 0.455 24 I N 0.373 120.849 120.570 -0.158 0.000 2.202 24 I HA -0.222 3.947 4.170 -0.001 0.000 0.242 24 I C 2.641 178.561 176.117 -0.328 0.000 1.091 24 I CA 0.834 62.006 61.300 -0.213 0.000 1.368 24 I CB -0.190 37.723 38.000 -0.145 0.000 1.058 24 I HN -0.082 nan 8.210 nan 0.000 0.410 25 R N 0.930 121.099 120.500 -0.550 0.000 2.081 25 R HA -0.213 4.127 4.340 -0.001 0.000 0.235 25 R C 2.298 178.300 176.300 -0.496 0.000 1.131 25 R CA 1.677 57.210 56.100 -0.946 0.000 0.960 25 R CB -0.121 29.286 30.300 -1.489 0.000 0.856 25 R HN 0.422 nan 8.270 nan 0.000 0.436 26 Q N -0.442 119.152 119.800 -0.343 0.000 2.119 26 Q HA -0.160 4.180 4.340 -0.001 0.000 0.201 26 Q C 2.168 178.063 176.000 -0.176 0.000 0.972 26 Q CA 1.343 57.016 55.803 -0.217 0.000 0.847 26 Q CB -0.082 28.564 28.738 -0.153 0.000 0.903 26 Q HN 0.337 nan 8.270 nan 0.000 0.433 27 M N 0.472 119.965 119.600 -0.179 0.000 2.099 27 M HA -0.129 4.351 4.480 -0.001 0.000 0.262 27 M C 2.039 178.244 176.300 -0.160 0.000 1.067 27 M CA 1.353 56.568 55.300 -0.141 0.000 1.124 27 M CB -0.239 32.280 32.600 -0.135 0.000 1.353 27 M HN 0.088 nan 8.290 nan 0.000 0.410 28 V N 0.309 120.085 119.914 -0.230 0.000 2.295 28 V HA -0.261 3.858 4.120 -0.001 0.000 0.246 28 V C 2.349 178.272 176.094 -0.285 0.000 1.049 28 V CA 2.240 64.375 62.300 -0.275 0.000 1.024 28 V CB -1.382 30.178 31.823 -0.439 0.000 0.648 28 V HN 0.498 nan 8.190 nan 0.000 0.447 29 T N 0.476 114.851 114.554 -0.298 0.000 2.684 29 T HA -0.158 4.192 4.350 -0.001 0.000 0.267 29 T C 1.917 176.625 174.700 0.014 0.000 1.036 29 T CA 1.682 63.735 62.100 -0.078 0.000 1.148 29 T CB -0.738 68.119 68.868 -0.018 0.000 0.863 29 T HN 0.624 nan 8.240 nan 0.000 0.436 30 G N 1.035 109.811 108.800 -0.040 0.000 2.422 30 G HA2 -0.030 3.930 3.960 -0.001 0.000 0.218 30 G HA3 -0.030 3.930 3.960 -0.001 0.000 0.218 30 G C 1.838 176.717 174.900 -0.034 0.000 1.146 30 G CA 0.853 45.938 45.100 -0.025 0.000 0.769 30 G HN 0.591 nan 8.290 nan 0.000 0.547 31 A N 0.227 123.001 122.820 -0.077 0.000 1.972 31 A HA 0.131 4.451 4.320 -0.001 0.000 0.219 31 A C 1.924 179.350 177.584 -0.263 0.000 1.169 31 A CA 0.986 52.918 52.037 -0.175 0.000 0.635 31 A CB -0.457 18.397 19.000 -0.243 0.000 0.810 31 A HN 0.325 nan 8.150 nan 0.000 0.446 32 F N -0.959 118.952 119.950 -0.066 0.000 2.773 32 F HA 0.391 4.917 4.527 -0.001 0.000 0.304 32 F C 1.558 177.375 175.800 0.027 0.000 1.129 32 F CA 0.467 58.471 58.000 0.007 0.000 1.378 32 F CB -0.037 39.011 39.000 0.082 0.000 1.095 32 F HN 0.346 nan 8.300 nan 0.000 0.565 33 A N 0.116 122.998 122.820 0.103 0.000 2.822 33 A HA -0.022 4.298 4.320 -0.001 0.000 0.287 33 A C 1.785 179.434 177.584 0.108 0.000 1.479 33 A CA 1.012 53.094 52.037 0.075 0.000 0.779 33 A CB -1.954 17.075 19.000 0.048 0.000 1.022 33 A HN 1.366 nan 8.150 nan 0.000 0.532 34 G N -1.304 107.582 108.800 0.144 0.000 2.241 34 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.244 34 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.244 34 G C 0.297 175.294 174.900 0.163 0.000 0.998 34 G CA 0.962 46.141 45.100 0.130 0.000 0.621 34 G HN 1.645 nan 8.290 nan 0.000 0.519 35 D N -0.104 120.428 120.400 0.220 0.000 2.977 35 D HA 0.422 5.061 4.640 -0.001 0.000 0.241 35 D C -0.424 175.995 176.300 0.199 0.000 1.206 35 D CA -0.170 53.949 54.000 0.198 0.000 0.902 35 D CB -0.718 40.225 40.800 0.238 0.000 1.131 35 D HN 0.199 nan 8.370 nan 0.000 0.447 36 F N 0.740 120.673 119.950 -0.028 0.000 2.671 36 F HA 0.253 4.779 4.527 -0.001 0.000 0.332 36 F C 0.016 175.769 175.800 -0.077 0.000 1.189 36 F CA -0.730 57.185 58.000 -0.142 0.000 0.988 36 F CB 0.814 39.730 39.000 -0.139 0.000 1.258 36 F HN -0.084 nan 8.300 nan 0.000 0.471 37 T N 0.686 115.012 114.554 -0.380 0.000 2.810 37 T HA 0.259 4.609 4.350 -0.001 0.000 0.277 37 T C 1.230 175.760 174.700 -0.284 0.000 0.973 37 T CA 0.159 62.108 62.100 -0.252 0.000 0.949 37 T CB 1.130 69.865 68.868 -0.221 0.000 1.075 37 T HN 0.744 nan 8.240 nan 0.000 0.537 38 E N 0.147 120.254 120.200 -0.155 0.000 2.085 38 E HA -0.209 4.140 4.350 -0.001 0.000 0.194 38 E C 1.993 178.493 176.600 -0.166 0.000 0.994 38 E CA 1.783 58.134 56.400 -0.081 0.000 0.801 38 E CB -0.989 28.680 29.700 -0.053 0.000 0.743 38 E HN 0.827 nan 8.360 nan 0.000 0.453 39 T N -1.024 113.350 114.554 -0.301 0.000 2.942 39 T HA -0.107 4.242 4.350 -0.001 0.000 0.265 39 T C 1.495 175.680 174.700 -0.859 0.000 1.062 39 T CA 1.081 62.880 62.100 -0.503 0.000 1.139 39 T CB -0.204 68.391 68.868 -0.456 0.000 0.883 39 T HN 0.021 nan 8.240 nan 0.000 0.468 40 D N 0.284 120.229 120.400 -0.759 0.000 2.144 40 D HA -0.095 4.544 4.640 -0.001 0.000 0.199 40 D C 1.644 177.520 176.300 -0.706 0.000 0.984 40 D CA 0.958 54.425 54.000 -0.888 0.000 0.834 40 D CB -0.442 39.544 40.800 -1.357 0.000 0.955 40 D HN 0.616 nan 8.370 nan 0.000 0.465 41 W N 2.038 122.907 121.300 -0.717 0.000 2.381 41 W HA -0.136 4.524 4.660 -0.000 0.000 0.301 41 W C 1.891 178.357 176.519 -0.089 0.000 1.205 41 W CA 0.755 58.005 57.345 -0.158 0.000 1.285 41 W CB 0.092 29.559 29.460 0.011 0.000 1.133 41 W HN -0.096 nan 8.180 nan 0.000 0.521 42 E N 0.385 120.405 120.200 -0.300 0.000 2.118 42 E HA -0.269 4.081 4.350 -0.001 0.000 0.195 42 E C 1.675 178.145 176.600 -0.216 0.000 0.992 42 E CA 1.606 57.819 56.400 -0.311 0.000 0.804 42 E CB -0.843 28.739 29.700 -0.197 0.000 0.741 42 E HN 0.575 nan 8.360 nan 0.000 0.458 43 H N -0.967 117.957 119.070 -0.243 0.000 2.545 43 H HA -0.030 4.526 4.556 -0.000 0.000 0.282 43 H C 1.856 177.084 175.328 -0.166 0.000 1.020 43 H CA 1.198 57.129 56.048 -0.194 0.000 1.243 43 H CB 0.226 29.892 29.762 -0.161 0.000 1.377 43 H HN 0.215 nan 8.280 nan 0.000 0.581 44 T N -1.054 113.432 114.554 -0.114 0.000 3.107 44 T HA 0.137 4.487 4.350 -0.001 0.000 0.249 44 T C 0.553 175.115 174.700 -0.230 0.000 1.096 44 T CA -0.156 61.884 62.100 -0.100 0.000 1.012 44 T CB -0.134 68.747 68.868 0.023 0.000 0.977 44 T HN 0.063 nan 8.240 nan 0.000 0.527 45 L N 0.661 121.697 121.223 -0.311 0.000 2.343 45 L HA 0.669 5.009 4.340 -0.001 0.000 0.275 45 L C 1.468 178.239 176.870 -0.165 0.000 1.056 45 L CA -0.012 54.678 54.840 -0.250 0.000 0.804 45 L CB 1.309 43.187 42.059 -0.302 0.000 1.203 45 L HN 0.396 nan 8.230 nan 0.000 0.440 46 G N 1.316 110.028 108.800 -0.147 0.000 2.255 46 G HA2 -0.114 3.846 3.960 -0.001 0.000 0.196 46 G HA3 -0.114 3.846 3.960 -0.001 0.000 0.196 46 G C 0.164 174.965 174.900 -0.164 0.000 0.998 46 G CA -0.258 44.781 45.100 -0.103 0.000 0.656 46 G HN 1.044 nan 8.290 nan 0.000 0.490 47 G N -0.615 107.987 108.800 -0.329 0.000 3.247 47 G HA2 0.635 4.595 3.960 -0.001 0.000 0.199 47 G HA3 0.635 4.595 3.960 -0.001 0.000 0.199 47 G C -0.363 174.284 174.900 -0.423 0.000 1.172 47 G CA -0.586 44.358 45.100 -0.261 0.000 0.844 47 G HN 0.200 nan 8.290 nan 0.000 0.619 48 M N 1.965 121.444 119.600 -0.202 0.000 2.157 48 M HA 0.366 4.846 4.480 -0.001 0.000 0.354 48 M C -0.853 175.299 176.300 -0.245 0.000 1.170 48 M CA -0.436 54.794 55.300 -0.117 0.000 1.060 48 M CB 0.833 33.459 32.600 0.043 0.000 1.615 48 M HN 0.406 nan 8.290 nan 0.000 0.460 49 H N 1.697 120.763 119.070 -0.008 0.000 2.552 49 H HA 0.537 5.093 4.556 -0.000 0.000 0.311 49 H C -0.310 174.990 175.328 -0.046 0.000 1.071 49 H CA -0.501 55.532 56.048 -0.025 0.000 1.307 49 H CB 1.118 30.942 29.762 0.103 0.000 1.416 49 H HN 0.758 nan 8.280 nan 0.000 0.464 50 A N 5.327 128.108 122.820 -0.064 0.000 2.289 50 A HA 0.520 4.839 4.320 -0.001 0.000 0.298 50 A C -0.220 177.308 177.584 -0.093 0.000 1.208 50 A CA -0.474 51.535 52.037 -0.046 0.000 0.845 50 A CB 0.118 19.077 19.000 -0.068 0.000 1.125 50 A HN 0.630 nan 8.150 nan 0.000 0.517 51 L N 2.950 124.123 121.223 -0.083 0.000 2.401 51 L HA 0.609 4.949 4.340 -0.001 0.000 0.266 51 L C -0.812 175.909 176.870 -0.248 0.000 0.991 51 L CA -0.364 54.308 54.840 -0.279 0.000 0.818 51 L CB 2.163 43.859 42.059 -0.604 0.000 1.321 51 L HN 0.587 nan 8.230 nan 0.000 0.413 52 I N 1.260 121.640 120.570 -0.317 0.000 2.466 52 I HA 0.387 4.557 4.170 -0.001 0.000 0.289 52 I C -0.953 175.022 176.117 -0.237 0.000 1.026 52 I CA -0.416 60.797 61.300 -0.146 0.000 1.078 52 I CB 1.860 39.769 38.000 -0.152 0.000 1.249 52 I HN 0.405 nan 8.210 nan 0.000 0.429 53 W N 4.532 125.805 121.300 -0.046 0.000 2.639 53 W HA 0.429 5.089 4.660 -0.001 0.000 0.347 53 W C -0.378 176.136 176.519 -0.009 0.000 1.067 53 W CA -0.485 56.833 57.345 -0.044 0.000 1.218 53 W CB 1.839 31.296 29.460 -0.004 0.000 1.393 53 W HN 0.450 nan 8.180 nan 0.000 0.557 54 H N 1.757 120.915 119.070 0.146 0.000 3.108 54 H HA 0.121 4.676 4.556 -0.001 0.000 0.329 54 H C -0.567 174.929 175.328 0.280 0.000 0.978 54 H CA -0.325 55.796 56.048 0.121 0.000 1.413 54 H CB 0.485 30.117 29.762 -0.216 0.000 1.670 54 H HN 0.657 nan 8.280 nan 0.000 0.512 55 H N 3.235 122.126 119.070 -0.299 0.000 2.756 55 H HA -0.183 4.373 4.556 -0.001 0.000 0.315 55 H C 1.462 176.781 175.328 -0.015 0.000 1.210 55 H CA 1.773 57.714 56.048 -0.178 0.000 1.150 55 H CB -1.486 28.158 29.762 -0.196 0.000 1.463 55 H HN 1.104 nan 8.280 nan 0.000 0.427 56 G N -2.378 106.483 108.800 0.102 0.000 2.179 56 G HA2 -0.051 3.909 3.960 -0.001 0.000 0.260 56 G HA3 -0.051 3.909 3.960 -0.001 0.000 0.260 56 G C 0.404 175.475 174.900 0.285 0.000 0.977 56 G CA 0.421 45.590 45.100 0.115 0.000 0.641 56 G HN 1.364 nan 8.290 nan 0.000 0.533 57 A N -0.339 122.678 122.820 0.328 0.000 2.342 57 A HA 0.814 5.134 4.320 -0.001 0.000 0.323 57 A C -0.131 177.546 177.584 0.155 0.000 1.125 57 A CA -0.724 51.453 52.037 0.233 0.000 0.785 57 A CB 0.914 20.014 19.000 0.166 0.000 1.221 57 A HN 0.641 nan 8.150 nan 0.000 0.463 58 I N 2.927 123.468 120.570 -0.048 0.000 2.436 58 I HA 0.107 4.277 4.170 -0.001 0.000 0.289 58 I C 1.222 177.187 176.117 -0.254 0.000 1.083 58 I CA 0.317 61.409 61.300 -0.347 0.000 1.372 58 I CB 0.584 38.351 38.000 -0.387 0.000 1.408 58 I HN 0.650 nan 8.210 nan 0.000 0.516 59 I N 2.916 123.284 120.570 -0.336 0.000 4.057 59 I HA 0.691 4.860 4.170 -0.001 0.000 0.334 59 I C 0.623 176.565 176.117 -0.293 0.000 1.308 59 I CA -0.063 61.016 61.300 -0.368 0.000 1.125 59 I CB 0.214 37.737 38.000 -0.794 0.000 1.034 59 I HN 0.484 nan 8.210 nan 0.000 0.401 60 A N 0.915 123.575 122.820 -0.266 0.000 2.566 60 A HA 0.697 5.017 4.320 -0.001 0.000 0.297 60 A C -1.588 175.933 177.584 -0.105 0.000 1.059 60 A CA -0.370 51.564 52.037 -0.171 0.000 0.691 60 A CB 1.167 20.052 19.000 -0.191 0.000 1.282 60 A HN 0.425 nan 8.150 nan 0.000 0.401 61 H N 0.875 119.868 119.070 -0.129 0.000 2.996 61 H HA 0.792 5.347 4.556 -0.001 0.000 0.368 61 H C -1.469 173.855 175.328 -0.007 0.000 1.185 61 H CA 0.128 56.132 56.048 -0.073 0.000 1.160 61 H CB 2.060 31.797 29.762 -0.041 0.000 1.820 61 H HN 1.513 nan 8.280 nan 0.000 0.547 62 A N 2.489 124.821 122.820 -0.814 0.000 2.547 62 A HA 0.734 5.054 4.320 -0.001 0.000 0.297 62 A C -1.535 175.648 177.584 -0.668 0.000 1.056 62 A CA -0.035 51.680 52.037 -0.537 0.000 0.688 62 A CB 1.514 20.401 19.000 -0.189 0.000 1.282 62 A HN 0.858 nan 8.150 nan 0.000 0.400 63 A N 0.479 123.087 122.820 -0.354 0.000 2.355 63 A HA 0.809 5.129 4.320 -0.001 0.000 0.324 63 A C -0.908 176.577 177.584 -0.165 0.000 1.117 63 A CA -0.553 51.317 52.037 -0.279 0.000 0.785 63 A CB 1.609 20.506 19.000 -0.172 0.000 1.254 63 A HN 2.087 nan 8.150 nan 0.000 0.453 64 V N 3.971 123.790 119.914 -0.157 0.000 2.407 64 V HA 0.662 4.782 4.120 -0.001 0.000 0.291 64 V C -0.893 175.147 176.094 -0.090 0.000 1.018 64 V CA -0.528 61.724 62.300 -0.080 0.000 0.842 64 V CB 0.752 32.578 31.823 0.005 0.000 0.996 64 V HN 0.925 nan 8.190 nan 0.000 0.426 65 I N 3.625 124.144 120.570 -0.086 0.000 2.750 65 I HA 0.638 4.808 4.170 -0.001 0.000 0.308 65 I C -0.315 175.724 176.117 -0.130 0.000 1.016 65 I CA -0.644 60.605 61.300 -0.085 0.000 1.098 65 I CB 1.659 39.610 38.000 -0.082 0.000 1.279 65 I HN 0.708 nan 8.210 nan 0.000 0.454 66 Q N 4.001 123.753 119.800 -0.081 0.000 2.243 66 Q HA 0.660 4.999 4.340 -0.001 0.000 0.252 66 Q C -0.736 175.197 176.000 -0.113 0.000 0.909 66 Q CA -0.693 55.038 55.803 -0.120 0.000 0.922 66 Q CB 1.146 29.944 28.738 0.100 0.000 1.215 66 Q HN 0.921 nan 8.270 nan 0.000 0.427 67 R N 1.628 122.041 120.500 -0.146 0.000 2.829 67 R HA 0.592 4.932 4.340 -0.001 0.000 0.267 67 R C -1.220 175.009 176.300 -0.118 0.000 1.051 67 R CA -1.130 54.880 56.100 -0.151 0.000 0.927 67 R CB 1.024 31.170 30.300 -0.257 0.000 1.292 67 R HN 0.399 nan 8.270 nan 0.000 0.445 68 R N 0.839 121.262 120.500 -0.128 0.000 2.514 68 R HA 0.525 4.864 4.340 -0.001 0.000 0.301 68 R C -0.808 175.419 176.300 -0.122 0.000 0.962 68 R CA -0.801 55.247 56.100 -0.087 0.000 0.882 68 R CB 1.449 31.715 30.300 -0.057 0.000 1.143 68 R HN 0.522 nan 8.270 nan 0.000 0.452 69 L N 4.415 125.597 121.223 -0.069 0.000 2.333 69 L HA 0.556 4.896 4.340 -0.001 0.000 0.280 69 L C 0.054 176.928 176.870 0.006 0.000 1.004 69 L CA -0.790 54.013 54.840 -0.062 0.000 0.820 69 L CB 1.834 43.879 42.059 -0.023 0.000 1.247 69 L HN 0.415 nan 8.230 nan 0.000 0.416 70 I N 3.422 124.000 120.570 0.013 0.000 2.325 70 I HA 0.221 4.391 4.170 -0.001 0.000 0.291 70 I C -0.974 175.220 176.117 0.128 0.000 1.019 70 I CA -0.346 60.989 61.300 0.059 0.000 1.302 70 I CB 0.907 38.920 38.000 0.021 0.000 1.401 70 I HN 0.445 nan 8.210 nan 0.000 0.485 71 Y N 6.239 126.549 120.300 0.018 0.000 2.346 71 Y HA 0.416 4.967 4.550 0.001 0.000 0.332 71 Y C 0.301 176.243 175.900 0.070 0.000 0.985 71 Y CA -1.257 56.877 58.100 0.058 0.000 1.112 71 Y CB 0.893 39.393 38.460 0.066 0.000 1.170 71 Y HN 0.540 nan 8.280 nan 0.000 0.447 72 R N 4.559 124.799 120.500 -0.434 0.000 3.322 72 R HA -0.241 4.099 4.340 -0.001 0.000 0.253 72 R C 1.030 177.260 176.300 -0.116 0.000 0.987 72 R CA 1.162 57.065 56.100 -0.329 0.000 0.666 72 R CB -1.791 28.218 30.300 -0.485 0.000 1.072 72 R HN 1.481 nan 8.270 nan 0.000 0.447 73 G N -1.121 107.646 108.800 -0.054 0.000 2.184 73 G HA2 -0.337 3.623 3.960 -0.001 0.000 0.264 73 G HA3 -0.337 3.623 3.960 -0.001 0.000 0.264 73 G C -0.014 174.895 174.900 0.016 0.000 0.975 73 G CA 0.453 45.544 45.100 -0.014 0.000 0.642 73 G HN 0.480 nan 8.290 nan 0.000 0.536 74 N N 0.551 119.280 118.700 0.048 0.000 2.405 74 N HA 0.605 5.345 4.740 -0.001 0.000 0.299 74 N C -0.013 175.543 175.510 0.078 0.000 1.075 74 N CA 0.333 53.425 53.050 0.069 0.000 0.884 74 N CB 1.744 40.294 38.487 0.106 0.000 1.194 74 N HN 0.541 nan 8.380 nan 0.000 0.491 75 A N 3.290 126.141 122.820 0.051 0.000 2.650 75 A HA 0.352 4.671 4.320 -0.001 0.000 0.320 75 A C 0.410 178.020 177.584 0.044 0.000 1.466 75 A CA -0.515 51.543 52.037 0.036 0.000 1.099 75 A CB -0.522 18.486 19.000 0.014 0.000 1.136 75 A HN 0.604 nan 8.150 nan 0.000 0.532 76 L N 1.764 123.021 121.223 0.057 0.000 2.416 76 L HA 0.254 4.594 4.340 -0.001 0.000 0.272 76 L C 1.173 178.068 176.870 0.042 0.000 1.161 76 L CA -0.241 54.632 54.840 0.054 0.000 0.845 76 L CB 0.464 42.551 42.059 0.048 0.000 1.119 76 L HN 0.694 nan 8.230 nan 0.000 0.464 77 R N 2.467 123.010 120.500 0.072 0.000 2.291 77 R HA 0.193 4.532 4.340 -0.001 0.000 0.333 77 R C -0.844 175.528 176.300 0.120 0.000 1.082 77 R CA -0.246 55.925 56.100 0.118 0.000 0.948 77 R CB 0.399 30.800 30.300 0.169 0.000 1.009 77 R HN 0.686 nan 8.270 nan 0.000 0.460 78 C N 3.896 123.183 119.300 -0.022 0.000 2.382 78 C HA 0.676 5.135 4.460 -0.001 0.000 0.327 78 C C 0.626 175.286 174.990 -0.550 0.000 1.250 78 C CA -0.419 58.510 59.018 -0.148 0.000 1.707 78 C CB 0.615 28.325 27.740 -0.050 0.000 2.272 78 C HN 0.960 nan 8.230 nan 0.000 0.506 79 G N 4.687 113.062 108.800 -0.708 0.000 2.393 79 G HA2 0.438 4.397 3.960 -0.001 0.000 0.311 79 G HA3 0.438 4.397 3.960 -0.001 0.000 0.311 79 G C -1.221 173.551 174.900 -0.214 0.000 1.067 79 G CA -0.020 44.565 45.100 -0.858 0.000 1.000 79 G HN 0.802 nan 8.290 nan 0.000 0.422 80 Y N 3.206 123.356 120.300 -0.250 0.000 2.330 80 Y HA 0.458 5.008 4.550 -0.001 0.000 0.336 80 Y C 0.043 175.897 175.900 -0.077 0.000 1.036 80 Y CA -0.587 57.446 58.100 -0.111 0.000 1.125 80 Y CB 1.775 40.150 38.460 -0.141 0.000 1.194 80 Y HN 0.337 nan 8.280 nan 0.000 0.469 81 V N 6.483 126.120 119.914 -0.462 0.000 2.432 81 V HA 0.342 4.462 4.120 -0.001 0.000 0.275 81 V C -0.310 175.677 176.094 -0.178 0.000 1.043 81 V CA -0.532 61.613 62.300 -0.258 0.000 0.925 81 V CB 1.068 32.710 31.823 -0.303 0.000 0.985 81 V HN 0.668 nan 8.190 nan 0.000 0.466 82 E N 2.409 122.597 120.200 -0.020 0.000 2.343 82 E HA 0.521 4.870 4.350 -0.001 0.000 0.270 82 E C 0.688 177.414 176.600 0.210 0.000 0.895 82 E CA -0.119 56.347 56.400 0.111 0.000 0.767 82 E CB 1.984 31.774 29.700 0.151 0.000 1.248 82 E HN 0.890 nan 8.360 nan 0.000 0.440 83 G N 0.896 109.890 108.800 0.323 0.000 2.273 83 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.280 83 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.280 83 G C 0.200 175.360 174.900 0.432 0.000 1.047 83 G CA 0.383 45.740 45.100 0.428 0.000 0.869 83 G HN 0.253 nan 8.290 nan 0.000 0.502 84 V N 0.219 120.331 119.914 0.329 0.000 2.521 84 V HA 0.579 4.699 4.120 -0.001 0.000 0.286 84 V C 0.744 176.942 176.094 0.174 0.000 1.034 84 V CA 0.864 63.278 62.300 0.191 0.000 1.045 84 V CB 0.935 32.833 31.823 0.125 0.000 0.974 84 V HN 1.629 nan 8.190 nan 0.000 0.480 85 A N 4.893 127.758 122.820 0.076 0.000 2.577 85 A HA 0.759 5.079 4.320 -0.001 0.000 0.297 85 A C -1.400 176.141 177.584 -0.072 0.000 1.060 85 A CA -0.452 51.552 52.037 -0.055 0.000 0.697 85 A CB 1.849 20.832 19.000 -0.029 0.000 1.281 85 A HN 0.541 nan 8.150 nan 0.000 0.402 86 V N 2.311 122.154 119.914 -0.118 0.000 2.540 86 V HA 0.485 4.605 4.120 -0.001 0.000 0.302 86 V C 0.575 176.625 176.094 -0.073 0.000 1.035 86 V CA -0.714 61.532 62.300 -0.090 0.000 0.873 86 V CB 1.748 33.526 31.823 -0.076 0.000 0.992 86 V HN 0.983 nan 8.190 nan 0.000 0.428 87 R N 2.670 123.146 120.500 -0.040 0.000 2.585 87 R HA 0.172 4.511 4.340 -0.001 0.000 0.275 87 R C 1.485 177.808 176.300 0.038 0.000 1.018 87 R CA 0.666 56.767 56.100 0.001 0.000 1.072 87 R CB 0.818 31.148 30.300 0.050 0.000 0.953 87 R HN 0.939 nan 8.270 nan 0.000 0.419 88 A N 3.770 126.584 122.820 -0.009 0.000 1.958 88 A HA -0.248 4.072 4.320 -0.001 0.000 0.221 88 A C 1.399 178.967 177.584 -0.027 0.000 1.178 88 A CA 2.078 54.097 52.037 -0.030 0.000 0.642 88 A CB -0.441 18.530 19.000 -0.047 0.000 0.816 88 A HN 0.951 nan 8.150 nan 0.000 0.453 89 D N -2.825 117.567 120.400 -0.014 0.000 2.363 89 D HA -0.105 4.534 4.640 -0.001 0.000 0.220 89 D C 0.938 177.089 176.300 -0.248 0.000 0.994 89 D CA 0.355 54.282 54.000 -0.122 0.000 0.890 89 D CB -0.446 40.275 40.800 -0.133 0.000 0.906 89 D HN 0.714 nan 8.370 nan 0.000 0.530 90 W N 1.110 122.340 121.300 -0.117 0.000 2.991 90 W HA 0.301 4.961 4.660 -0.001 0.000 0.391 90 W C 0.637 177.080 176.519 -0.126 0.000 1.054 90 W CA -0.725 56.538 57.345 -0.137 0.000 1.856 90 W CB 0.493 29.851 29.460 -0.171 0.000 1.132 90 W HN -0.331 nan 8.180 nan 0.000 0.601 91 R N 0.071 120.592 120.500 0.035 0.000 2.615 91 R HA 0.412 4.752 4.340 -0.001 0.000 0.270 91 R C 1.260 177.542 176.300 -0.030 0.000 1.081 91 R CA 0.772 56.866 56.100 -0.010 0.000 1.154 91 R CB 0.331 30.602 30.300 -0.048 0.000 1.063 91 R HN 0.156 nan 8.270 nan 0.000 0.519 92 G N 0.686 109.465 108.800 -0.034 0.000 2.147 92 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.244 92 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.244 92 G C 0.316 175.206 174.900 -0.017 0.000 1.005 92 G CA 0.113 45.191 45.100 -0.037 0.000 0.713 92 G HN 0.619 nan 8.290 nan 0.000 0.515 93 Q N -1.071 118.736 119.800 0.013 0.000 2.118 93 Q HA 0.273 4.612 4.340 -0.001 0.000 0.219 93 Q C 1.215 177.249 176.000 0.056 0.000 0.794 93 Q CA -0.337 55.497 55.803 0.052 0.000 1.035 93 Q CB 0.671 29.485 28.738 0.125 0.000 1.177 93 Q HN 0.586 nan 8.270 nan 0.000 0.478 94 R N 0.099 120.608 120.500 0.016 0.000 3.758 94 R HA -0.209 4.131 4.340 -0.001 0.000 0.299 94 R C 0.970 177.274 176.300 0.007 0.000 1.182 94 R CA 0.335 56.435 56.100 0.001 0.000 0.809 94 R CB -2.119 28.188 30.300 0.012 0.000 1.249 94 R HN 0.307 nan 8.270 nan 0.000 0.497 95 L N -0.531 120.692 121.223 0.001 0.000 2.131 95 L HA -0.161 4.179 4.340 -0.001 0.000 0.210 95 L C 2.462 179.304 176.870 -0.047 0.000 1.092 95 L CA 1.635 56.457 54.840 -0.030 0.000 0.759 95 L CB -0.386 41.620 42.059 -0.088 0.000 0.903 95 L HN 0.264 nan 8.230 nan 0.000 0.435 96 V N -0.997 118.879 119.914 -0.064 0.000 2.469 96 V HA -0.323 3.797 4.120 -0.001 0.000 0.251 96 V C 2.700 178.756 176.094 -0.064 0.000 1.064 96 V CA 2.199 64.448 62.300 -0.085 0.000 1.066 96 V CB 0.125 31.866 31.823 -0.138 0.000 0.667 96 V HN 0.546 nan 8.190 nan 0.000 0.461 97 S N -0.454 115.220 115.700 -0.044 0.000 2.383 97 S HA -0.109 4.361 4.470 -0.001 0.000 0.227 97 S C 2.095 176.703 174.600 0.013 0.000 1.026 97 S CA 1.615 59.806 58.200 -0.015 0.000 0.981 97 S CB -0.368 62.828 63.200 -0.005 0.000 0.818 97 S HN 0.818 nan 8.310 nan 0.000 0.472 98 A N 1.348 124.177 122.820 0.016 0.000 1.930 98 A HA 0.152 4.472 4.320 -0.001 0.000 0.217 98 A C 2.203 179.799 177.584 0.020 0.000 1.175 98 A CA 1.151 53.208 52.037 0.033 0.000 0.627 98 A CB -0.691 18.340 19.000 0.052 0.000 0.815 98 A HN 0.570 nan 8.150 nan 0.000 0.443 99 L N -0.616 120.602 121.223 -0.008 0.000 2.017 99 L HA -0.173 4.167 4.340 -0.001 0.000 0.208 99 L C 2.521 179.398 176.870 0.011 0.000 1.073 99 L CA 1.120 55.947 54.840 -0.021 0.000 0.745 99 L CB -0.543 41.482 42.059 -0.056 0.000 0.894 99 L HN 0.366 nan 8.230 nan 0.000 0.432 100 L N -0.651 120.589 121.223 0.028 0.000 2.141 100 L HA -0.200 4.140 4.340 -0.001 0.000 0.209 100 L C 2.218 179.157 176.870 0.115 0.000 1.094 100 L CA 0.799 55.693 54.840 0.091 0.000 0.763 100 L CB -0.658 41.463 42.059 0.104 0.000 0.908 100 L HN 0.284 nan 8.230 nan 0.000 0.437 101 D N 0.502 120.951 120.400 0.081 0.000 2.133 101 D HA -0.198 4.441 4.640 -0.001 0.000 0.195 101 D C 2.192 178.537 176.300 0.075 0.000 0.997 101 D CA 1.653 55.700 54.000 0.079 0.000 0.840 101 D CB 0.031 40.867 40.800 0.061 0.000 0.947 101 D HN 0.349 nan 8.370 nan 0.000 0.452 102 A N 0.458 123.316 122.820 0.064 0.000 1.872 102 A HA -0.084 4.236 4.320 -0.001 0.000 0.214 102 A C 2.540 180.167 177.584 0.071 0.000 1.187 102 A CA 0.900 52.973 52.037 0.060 0.000 0.614 102 A CB -0.768 18.260 19.000 0.047 0.000 0.826 102 A HN 0.135 nan 8.150 nan 0.000 0.442 103 V N 0.288 120.247 119.914 0.076 0.000 2.407 103 V HA -0.269 3.851 4.120 -0.001 0.000 0.248 103 V C 2.420 178.602 176.094 0.146 0.000 1.055 103 V CA 2.426 64.785 62.300 0.098 0.000 1.049 103 V CB -0.677 31.199 31.823 0.087 0.000 0.662 103 V HN 0.662 nan 8.190 nan 0.000 0.455 104 E N -0.724 119.572 120.200 0.159 0.000 2.107 104 E HA -0.261 4.089 4.350 -0.001 0.000 0.191 104 E C 2.228 178.878 176.600 0.083 0.000 0.982 104 E CA 1.093 57.576 56.400 0.137 0.000 0.809 104 E CB -0.106 29.682 29.700 0.146 0.000 0.756 104 E HN 0.654 nan 8.360 nan 0.000 0.459 105 Q N 0.853 120.699 119.800 0.076 0.000 2.084 105 Q HA -0.172 4.168 4.340 -0.001 0.000 0.202 105 Q C 2.187 178.219 176.000 0.053 0.000 0.978 105 Q CA 1.435 57.270 55.803 0.053 0.000 0.844 105 Q CB 0.112 28.880 28.738 0.050 0.000 0.898 105 Q HN 0.139 nan 8.270 nan 0.000 0.426 106 V N 1.107 121.069 119.914 0.079 0.000 2.295 106 V HA -0.319 3.800 4.120 -0.001 0.000 0.246 106 V C 2.510 178.673 176.094 0.115 0.000 1.049 106 V CA 1.871 64.225 62.300 0.090 0.000 1.024 106 V CB -0.583 31.326 31.823 0.143 0.000 0.648 106 V HN 0.478 nan 8.190 nan 0.000 0.447 107 M N -0.392 119.319 119.600 0.185 0.000 2.082 107 M HA -0.219 4.260 4.480 -0.001 0.000 0.258 107 M C 2.376 178.728 176.300 0.086 0.000 1.069 107 M CA 1.952 57.387 55.300 0.224 0.000 1.102 107 M CB -1.080 31.595 32.600 0.124 0.000 1.336 107 M HN 0.282 nan 8.290 nan 0.000 0.404 108 R N -0.163 120.356 120.500 0.032 0.000 2.120 108 R HA -0.080 4.260 4.340 -0.001 0.000 0.234 108 R C 2.347 178.633 176.300 -0.023 0.000 1.123 108 R CA 1.313 57.411 56.100 -0.002 0.000 0.975 108 R CB -0.579 29.718 30.300 -0.005 0.000 0.866 108 R HN 0.525 nan 8.270 nan 0.000 0.446 109 G N -0.649 108.129 108.800 -0.037 0.000 2.683 109 G HA2 0.047 4.007 3.960 -0.001 0.000 0.213 109 G HA3 0.047 4.007 3.960 -0.001 0.000 0.213 109 G C 1.006 175.817 174.900 -0.147 0.000 1.142 109 G CA 0.557 45.615 45.100 -0.069 0.000 0.793 109 G HN 0.373 nan 8.290 nan 0.000 0.534 110 A N -1.463 121.199 122.820 -0.264 0.000 2.474 110 A HA 0.652 4.971 4.320 -0.001 0.000 0.221 110 A C -0.157 177.026 177.584 -0.668 0.000 1.298 110 A CA -0.118 51.597 52.037 -0.538 0.000 1.008 110 A CB 0.634 19.123 19.000 -0.850 0.000 1.217 110 A HN 0.135 nan 8.150 nan 0.000 0.553 111 Y N -0.794 119.505 120.300 -0.002 0.000 2.633 111 Y HA 0.476 5.025 4.550 -0.001 0.000 0.339 111 Y C 1.175 177.065 175.900 -0.017 0.000 1.045 111 Y CA -0.846 57.251 58.100 -0.004 0.000 1.098 111 Y CB 1.150 39.611 38.460 0.002 0.000 1.296 111 Y HN 0.066 nan 8.280 nan 0.000 0.494 112 Q N 0.802 120.706 119.800 0.174 0.000 2.354 112 Q HA 0.216 4.556 4.340 -0.001 0.000 0.203 112 Q C -0.664 175.355 176.000 0.031 0.000 0.933 112 Q CA 0.563 56.409 55.803 0.071 0.000 0.901 112 Q CB 0.700 29.472 28.738 0.056 0.000 1.007 112 Q HN 0.570 nan 8.270 nan 0.000 0.495 113 L N -4.799 116.449 121.223 0.041 0.000 2.653 113 L HA 0.762 5.101 4.340 -0.001 0.000 0.257 113 L C -0.832 176.018 176.870 -0.035 0.000 0.969 113 L CA -1.271 53.550 54.840 -0.032 0.000 0.869 113 L CB 1.247 43.272 42.059 -0.056 0.000 1.439 113 L HN -0.123 nan 8.230 nan 0.000 0.414 114 G N 0.547 109.271 108.800 -0.128 0.000 2.462 114 G HA2 0.868 4.828 3.960 -0.001 0.000 0.319 114 G HA3 0.868 4.828 3.960 -0.001 0.000 0.319 114 G C -0.915 174.042 174.900 0.094 0.000 1.171 114 G CA -0.139 44.930 45.100 -0.052 0.000 0.920 114 G HN 1.237 nan 8.290 nan 0.000 0.499 115 A N -0.233 122.724 122.820 0.228 0.000 2.609 115 A HA 0.885 5.205 4.320 -0.001 0.000 0.291 115 A C -1.157 176.264 177.584 -0.272 0.000 1.096 115 A CA -0.436 51.740 52.037 0.233 0.000 0.684 115 A CB 1.669 20.856 19.000 0.311 0.000 1.282 115 A HN 2.077 nan 8.150 nan 0.000 0.412 116 L N -2.309 118.726 121.223 -0.314 0.000 3.079 116 L HA 0.886 5.226 4.340 -0.001 0.000 0.278 116 L C -0.532 176.231 176.870 -0.178 0.000 1.026 116 L CA -0.348 54.085 54.840 -0.678 0.000 0.963 116 L CB 1.331 42.920 42.059 -0.782 0.000 1.526 116 L HN 1.008 nan 8.230 nan 0.000 0.397 117 S N 0.267 115.918 115.700 -0.082 0.000 2.596 117 S HA 0.777 5.247 4.470 -0.001 0.000 0.318 117 S C -0.768 173.858 174.600 0.043 0.000 1.097 117 S CA -0.025 58.229 58.200 0.089 0.000 1.080 117 S CB 1.013 64.360 63.200 0.244 0.000 0.991 117 S HN 1.114 nan 8.310 nan 0.000 0.471 118 S N 3.865 119.619 115.700 0.091 0.000 2.565 118 S HA 0.665 5.135 4.470 -0.001 0.000 0.290 118 S C 0.138 174.833 174.600 0.159 0.000 1.150 118 S CA -0.558 57.705 58.200 0.105 0.000 1.058 118 S CB 1.006 64.238 63.200 0.053 0.000 1.032 118 S HN 0.792 nan 8.310 nan 0.000 0.510 119 S N 2.587 118.380 115.700 0.154 0.000 2.589 119 S HA 0.343 4.812 4.470 -0.001 0.000 0.265 119 S C 1.639 176.308 174.600 0.116 0.000 1.342 119 S CA -0.163 58.116 58.200 0.132 0.000 1.005 119 S CB 0.646 63.916 63.200 0.116 0.000 0.909 119 S HN 0.968 nan 8.310 nan 0.000 0.555 120 A N 1.548 124.428 122.820 0.099 0.000 1.978 120 A HA -0.138 4.182 4.320 -0.001 0.000 0.220 120 A C 2.188 179.810 177.584 0.063 0.000 1.170 120 A CA 1.366 53.459 52.037 0.092 0.000 0.636 120 A CB -0.464 18.579 19.000 0.072 0.000 0.810 120 A HN 0.799 nan 8.150 nan 0.000 0.448 121 R N -0.606 119.914 120.500 0.035 0.000 2.096 121 R HA -0.130 4.209 4.340 -0.001 0.000 0.229 121 R C 2.348 178.621 176.300 -0.046 0.000 1.134 121 R CA 1.530 57.626 56.100 -0.007 0.000 0.917 121 R CB -0.561 29.724 30.300 -0.025 0.000 0.832 121 R HN 0.465 nan 8.270 nan 0.000 0.430 122 A N 1.079 123.857 122.820 -0.070 0.000 2.259 122 A HA -0.141 4.179 4.320 -0.001 0.000 0.212 122 A C 1.842 179.281 177.584 -0.242 0.000 1.178 122 A CA 0.985 52.903 52.037 -0.198 0.000 0.734 122 A CB -0.448 18.441 19.000 -0.185 0.000 0.774 122 A HN 0.292 nan 8.150 nan 0.000 0.481 123 R N -0.295 120.153 120.500 -0.087 0.000 2.091 123 R HA -0.149 4.190 4.340 -0.001 0.000 0.238 123 R C 2.262 178.488 176.300 -0.123 0.000 1.136 123 R CA 1.696 57.737 56.100 -0.099 0.000 0.959 123 R CB -0.326 30.101 30.300 0.213 0.000 0.856 123 R HN 0.540 nan 8.270 nan 0.000 0.437 124 R N 0.567 121.024 120.500 -0.072 0.000 2.091 124 R HA -0.153 4.187 4.340 -0.001 0.000 0.238 124 R C 2.358 178.581 176.300 -0.127 0.000 1.136 124 R CA 1.335 57.404 56.100 -0.052 0.000 0.959 124 R CB -0.631 29.644 30.300 -0.043 0.000 0.856 124 R HN 0.137 nan 8.270 nan 0.000 0.437 125 L N 0.123 121.186 121.223 -0.266 0.000 1.989 125 L HA -0.213 4.126 4.340 -0.001 0.000 0.211 125 L C 1.910 178.549 176.870 -0.385 0.000 1.071 125 L CA 1.811 56.428 54.840 -0.373 0.000 0.749 125 L CB -0.615 41.083 42.059 -0.602 0.000 0.890 125 L HN 0.057 nan 8.230 nan 0.000 0.431 126 Y N 0.026 120.100 120.300 -0.376 0.000 2.145 126 Y HA -0.102 4.448 4.550 -0.000 0.000 0.286 126 Y C 2.631 178.500 175.900 -0.053 0.000 1.145 126 Y CA 1.234 59.052 58.100 -0.469 0.000 1.148 126 Y CB -1.385 36.457 38.460 -1.030 0.000 0.981 126 Y HN 0.318 nan 8.280 nan 0.000 0.507 127 A N -0.173 122.710 122.820 0.105 0.000 1.940 127 A HA -0.216 4.103 4.320 -0.001 0.000 0.219 127 A C 2.443 180.139 177.584 0.187 0.000 1.176 127 A CA 2.079 54.276 52.037 0.266 0.000 0.631 127 A CB -1.137 18.027 19.000 0.274 0.000 0.814 127 A HN 0.498 nan 8.150 nan 0.000 0.446 128 S N -0.366 115.394 115.700 0.100 0.000 2.447 128 S HA -0.104 4.366 4.470 -0.001 0.000 0.233 128 S C 1.632 176.298 174.600 0.111 0.000 1.006 128 S CA 1.048 59.294 58.200 0.077 0.000 0.957 128 S CB -0.345 62.867 63.200 0.019 0.000 0.773 128 S HN 0.629 nan 8.310 nan 0.000 0.507 129 R N 0.477 121.088 120.500 0.186 0.000 2.359 129 R HA 0.318 4.657 4.340 -0.001 0.000 0.231 129 R C 1.361 177.808 176.300 0.245 0.000 0.913 129 R CA 0.402 56.644 56.100 0.237 0.000 1.075 129 R CB 0.120 30.626 30.300 0.343 0.000 1.087 129 R HN 0.581 nan 8.270 nan 0.000 0.515 130 G N 0.163 109.099 108.800 0.226 0.000 2.176 130 G HA2 -0.217 3.743 3.960 -0.001 0.000 0.232 130 G HA3 -0.217 3.743 3.960 -0.001 0.000 0.232 130 G C -0.396 174.577 174.900 0.121 0.000 0.986 130 G CA -0.565 44.610 45.100 0.125 0.000 0.643 130 G HN 0.205 nan 8.290 nan 0.000 0.522 131 W N 0.613 122.002 121.300 0.148 0.000 2.202 131 W HA 0.664 5.324 4.660 -0.000 0.000 0.332 131 W C 0.845 177.550 176.519 0.310 0.000 1.263 131 W CA -0.413 57.063 57.345 0.218 0.000 1.223 131 W CB 0.547 30.141 29.460 0.223 0.000 1.128 131 W HN 0.076 nan 8.180 nan 0.000 0.573 132 L N 5.815 127.304 121.223 0.443 0.000 2.313 132 L HA 0.431 4.771 4.340 -0.001 0.000 0.283 132 L C -2.019 174.827 176.870 -0.041 0.000 1.013 132 L CA -2.365 52.593 54.840 0.197 0.000 0.816 132 L CB 1.365 43.467 42.059 0.072 0.000 1.236 132 L HN 0.072 nan 8.230 nan 0.000 0.419 133 P HA -0.050 nan 4.420 nan 0.000 0.281 133 P C -0.791 176.091 177.300 -0.697 0.000 1.252 133 P CA -0.360 62.120 63.100 -1.033 0.000 0.778 133 P CB 0.854 31.991 31.700 -0.937 0.000 0.895 134 W N 4.884 125.795 121.300 -0.648 0.000 2.266 134 W HA 0.052 4.711 4.660 -0.002 0.000 0.317 134 W C 0.388 176.642 176.519 -0.442 0.000 1.310 134 W CA 0.227 57.316 57.345 -0.426 0.000 1.207 134 W CB 0.564 29.844 29.460 -0.300 0.000 1.199 134 W HN 0.586 nan 8.180 nan 0.000 0.544 135 H N 2.900 121.659 119.070 -0.518 0.000 2.729 135 H HA 0.118 4.674 4.556 -0.001 0.000 0.263 135 H C 1.282 176.489 175.328 -0.202 0.000 0.961 135 H CA 0.503 56.375 56.048 -0.293 0.000 1.217 135 H CB 0.138 29.726 29.762 -0.290 0.000 1.447 135 H HN 0.400 nan 8.280 nan 0.000 0.496 136 G N 2.766 111.437 108.800 -0.214 0.000 2.651 136 G HA2 0.188 4.147 3.960 -0.001 0.000 0.260 136 G HA3 0.188 4.147 3.960 -0.001 0.000 0.260 136 G C -2.175 172.897 174.900 0.286 0.000 1.216 136 G CA -0.871 44.285 45.100 0.093 0.000 0.913 136 G HN 0.010 nan 8.290 nan 0.000 0.535 137 P HA 0.167 nan 4.420 nan 0.000 0.276 137 P C 0.141 177.554 177.300 0.189 0.000 1.230 137 P CA 0.019 63.221 63.100 0.171 0.000 0.776 137 P CB 0.923 32.699 31.700 0.126 0.000 0.888 138 T N 0.131 114.744 114.554 0.100 0.000 2.922 138 T HA 0.590 4.939 4.350 -0.001 0.000 0.285 138 T C 0.100 174.939 174.700 0.232 0.000 1.005 138 T CA -0.520 61.625 62.100 0.075 0.000 1.061 138 T CB 0.740 69.437 68.868 -0.286 0.000 1.007 138 T HN 0.345 nan 8.240 nan 0.000 0.502 139 S N 0.009 115.933 115.700 0.373 0.000 2.671 139 S HA 0.758 5.228 4.470 -0.001 0.000 0.277 139 S C -1.370 173.386 174.600 0.260 0.000 1.165 139 S CA -0.771 57.598 58.200 0.281 0.000 0.822 139 S CB 1.931 65.229 63.200 0.163 0.000 1.150 139 S HN 0.985 nan 8.310 nan 0.000 0.479 140 V N 1.942 121.931 119.914 0.125 0.000 2.876 140 V HA 0.674 4.794 4.120 -0.001 0.000 0.312 140 V C -1.534 174.572 176.094 0.021 0.000 1.085 140 V CA -0.857 61.447 62.300 0.006 0.000 0.945 140 V CB 1.772 33.608 31.823 0.022 0.000 1.017 140 V HN 0.743 nan 8.190 nan 0.000 0.428 141 L N 7.007 128.223 121.223 -0.012 0.000 2.358 141 L HA 0.745 5.084 4.340 -0.001 0.000 0.274 141 L C 0.542 177.378 176.870 -0.057 0.000 1.136 141 L CA 0.259 55.080 54.840 -0.033 0.000 0.970 141 L CB -0.191 41.844 42.059 -0.040 0.000 1.314 141 L HN 0.864 nan 8.230 nan 0.000 0.427 142 A N 5.667 128.392 122.820 -0.158 0.000 2.296 142 A HA 0.544 4.864 4.320 -0.001 0.000 0.264 142 A C -1.449 175.810 177.584 -0.541 0.000 1.097 142 A CA -0.915 50.797 52.037 -0.543 0.000 0.811 142 A CB -0.230 18.410 19.000 -0.600 0.000 1.072 142 A HN 0.672 nan 8.150 nan 0.000 0.495 143 P HA -0.078 nan 4.420 nan 0.000 0.225 143 P C 1.129 178.247 177.300 -0.302 0.000 1.148 143 P CA 1.897 64.716 63.100 -0.469 0.000 0.779 143 P CB 0.053 31.453 31.700 -0.500 0.000 0.780 144 T N -5.312 109.059 114.554 -0.305 0.000 3.065 144 T HA 0.481 4.830 4.350 -0.001 0.000 0.252 144 T C 0.941 175.554 174.700 -0.144 0.000 1.099 144 T CA 0.255 62.241 62.100 -0.190 0.000 1.063 144 T CB -0.010 68.757 68.868 -0.168 0.000 0.948 144 T HN 0.250 nan 8.240 nan 0.000 0.506 145 G N 1.411 110.116 108.800 -0.158 0.000 2.354 145 G HA2 0.243 4.202 3.960 -0.001 0.000 0.582 145 G HA3 0.243 4.202 3.960 -0.001 0.000 0.582 145 G C -3.264 171.583 174.900 -0.088 0.000 1.316 145 G CA -1.292 43.746 45.100 -0.103 0.000 0.995 145 G HN 0.081 nan 8.290 nan 0.000 0.573 146 P HA 0.395 nan 4.420 nan 0.000 0.263 146 P C -0.274 177.021 177.300 -0.007 0.000 1.195 146 P CA 0.028 63.117 63.100 -0.018 0.000 0.762 146 P CB 1.009 32.708 31.700 -0.002 0.000 0.799 147 V N 4.910 124.834 119.914 0.016 0.000 2.638 147 V HA 0.375 4.495 4.120 -0.001 0.000 0.306 147 V C 0.411 176.554 176.094 0.081 0.000 1.052 147 V CA -0.979 61.342 62.300 0.035 0.000 0.885 147 V CB 2.156 33.998 31.823 0.033 0.000 0.999 147 V HN 0.424 nan 8.190 nan 0.000 0.424 148 R N 1.907 122.457 120.500 0.083 0.000 2.694 148 R HA 0.358 4.698 4.340 -0.001 0.000 0.268 148 R C 0.306 176.688 176.300 0.137 0.000 1.061 148 R CA 0.063 56.230 56.100 0.112 0.000 1.133 148 R CB 0.906 31.259 30.300 0.087 0.000 1.020 148 R HN 0.898 nan 8.270 nan 0.000 0.475 149 T N -0.960 113.702 114.554 0.181 0.000 3.378 149 T HA 0.217 4.567 4.350 -0.001 0.000 0.359 149 T C -1.669 173.108 174.700 0.128 0.000 1.815 149 T CA -1.507 60.714 62.100 0.202 0.000 1.509 149 T CB 1.061 70.158 68.868 0.383 0.000 1.049 149 T HN 0.326 nan 8.240 nan 0.000 0.705 150 P HA -0.078 nan 4.420 nan 0.000 0.219 150 P C 0.685 178.017 177.300 0.053 0.000 1.146 150 P CA 0.969 64.106 63.100 0.062 0.000 0.808 150 P CB 0.253 31.986 31.700 0.056 0.000 0.779 151 D N 0.007 120.448 120.400 0.069 0.000 2.310 151 D HA -0.091 4.548 4.640 -0.001 0.000 0.212 151 D C 1.146 177.479 176.300 0.055 0.000 0.965 151 D CA 0.922 54.960 54.000 0.063 0.000 0.879 151 D CB -0.334 40.511 40.800 0.075 0.000 0.921 151 D HN 0.290 nan 8.370 nan 0.000 0.510 152 D N 0.498 120.925 120.400 0.044 0.000 2.369 152 D HA -0.008 4.632 4.640 -0.001 0.000 0.211 152 D C 0.105 176.324 176.300 -0.135 0.000 1.077 152 D CA -0.030 53.951 54.000 -0.031 0.000 0.842 152 D CB 0.451 41.233 40.800 -0.030 0.000 0.947 152 D HN 0.100 nan 8.370 nan 0.000 0.509 153 D N 0.358 120.711 120.400 -0.079 0.000 2.449 153 D HA 0.190 4.830 4.640 -0.001 0.000 0.236 153 D C 1.679 177.949 176.300 -0.051 0.000 1.149 153 D CA 0.944 54.900 54.000 -0.073 0.000 0.878 153 D CB 1.018 41.813 40.800 -0.009 0.000 1.198 153 D HN 0.236 nan 8.370 nan 0.000 0.446 154 G N 1.374 110.137 108.800 -0.062 0.000 2.184 154 G HA2 -0.327 3.632 3.960 -0.001 0.000 0.264 154 G HA3 -0.327 3.632 3.960 -0.001 0.000 0.264 154 G C 0.929 175.805 174.900 -0.039 0.000 0.975 154 G CA 1.113 46.184 45.100 -0.047 0.000 0.642 154 G HN 0.654 nan 8.290 nan 0.000 0.536 155 T N -3.141 111.378 114.554 -0.058 0.000 2.959 155 T HA 0.533 4.882 4.350 -0.001 0.000 0.254 155 T C 0.821 175.543 174.700 0.037 0.000 1.003 155 T CA 0.629 62.752 62.100 0.038 0.000 0.950 155 T CB 0.734 69.629 68.868 0.045 0.000 1.090 155 T HN 0.633 nan 8.240 nan 0.000 0.503 156 V N 2.476 122.298 119.914 -0.153 0.000 2.583 156 V HA 0.517 4.637 4.120 -0.001 0.000 0.287 156 V C -0.664 175.363 176.094 -0.112 0.000 1.051 156 V CA -0.475 61.737 62.300 -0.147 0.000 1.010 156 V CB 0.308 31.840 31.823 -0.486 0.000 0.988 156 V HN 0.354 nan 8.190 nan 0.000 0.478 157 F N 3.179 123.122 119.950 -0.013 0.000 2.563 157 F HA 0.748 5.275 4.527 -0.000 0.000 0.316 157 F C 0.012 175.981 175.800 0.281 0.000 1.076 157 F CA -0.722 57.355 58.000 0.129 0.000 0.921 157 F CB 2.254 41.289 39.000 0.058 0.000 1.209 157 F HN 0.394 nan 8.300 nan 0.000 0.462 158 V N 1.228 121.431 119.914 0.481 0.000 2.914 158 V HA 0.788 4.907 4.120 -0.001 0.000 0.314 158 V C -1.735 174.386 176.094 0.045 0.000 1.084 158 V CA -1.013 61.464 62.300 0.294 0.000 0.963 158 V CB 2.043 33.986 31.823 0.201 0.000 1.025 158 V HN 0.634 nan 8.190 nan 0.000 0.432 159 L N 4.524 125.517 121.223 -0.383 0.000 2.401 159 L HA 0.732 5.071 4.340 -0.001 0.000 0.263 159 L C -2.695 173.960 176.870 -0.358 0.000 1.004 159 L CA -1.826 52.588 54.840 -0.710 0.000 0.881 159 L CB 1.506 42.590 42.059 -1.625 0.000 1.219 159 L HN 0.553 nan 8.230 nan 0.000 0.441 160 P HA 0.181 nan 4.420 nan 0.000 0.271 160 P C 0.061 177.286 177.300 -0.125 0.000 1.216 160 P CA -0.114 62.909 63.100 -0.129 0.000 0.771 160 P CB 1.082 32.730 31.700 -0.087 0.000 0.864 161 I N 2.212 122.732 120.570 -0.083 0.000 3.744 161 I HA 0.055 4.225 4.170 -0.001 0.000 0.240 161 I C 0.862 176.956 176.117 -0.038 0.000 1.096 161 I CA 1.123 62.386 61.300 -0.061 0.000 1.558 161 I CB -1.109 36.872 38.000 -0.031 0.000 1.531 161 I HN 0.301 nan 8.210 nan 0.000 0.459 162 D N 1.896 122.283 120.400 -0.023 0.000 2.755 162 D HA 0.334 4.974 4.640 -0.001 0.000 0.257 162 D C -0.161 176.134 176.300 -0.007 0.000 1.291 162 D CA -0.116 53.876 54.000 -0.012 0.000 0.836 162 D CB -0.098 40.700 40.800 -0.004 0.000 1.059 162 D HN 0.164 nan 8.370 nan 0.000 0.486 163 I N -3.935 116.623 120.570 -0.020 0.000 2.841 163 I HA 0.568 4.738 4.170 -0.001 0.000 0.298 163 I C -0.857 175.245 176.117 -0.026 0.000 1.304 163 I CA -2.021 59.270 61.300 -0.015 0.000 1.019 163 I CB 1.349 39.335 38.000 -0.024 0.000 1.282 163 I HN -0.213 nan 8.210 nan 0.000 0.432 164 S N 4.513 120.212 115.700 -0.001 0.000 2.554 164 S HA 0.851 5.321 4.470 -0.001 0.000 0.278 164 S C -0.318 174.281 174.600 -0.002 0.000 1.242 164 S CA -0.532 57.668 58.200 0.001 0.000 1.051 164 S CB 0.691 63.905 63.200 0.023 0.000 0.986 164 S HN 0.524 nan 8.310 nan 0.000 0.502 165 L N 2.446 123.656 121.223 -0.021 0.000 2.365 165 L HA 0.455 4.794 4.340 -0.001 0.000 0.273 165 L C -0.600 176.298 176.870 0.045 0.000 1.000 165 L CA -0.951 53.865 54.840 -0.040 0.000 0.819 165 L CB 1.789 43.784 42.059 -0.107 0.000 1.284 165 L HN 0.500 nan 8.230 nan 0.000 0.418 166 D N 1.105 121.634 120.400 0.214 0.000 2.393 166 D HA 0.057 4.697 4.640 -0.001 0.000 0.232 166 D C 1.052 177.288 176.300 -0.107 0.000 1.192 166 D CA -0.312 53.746 54.000 0.096 0.000 0.882 166 D CB 1.313 42.218 40.800 0.176 0.000 1.038 166 D HN 0.613 nan 8.370 nan 0.000 0.499 167 T N 0.114 114.400 114.554 -0.447 0.000 3.215 167 T HA 0.032 4.381 4.350 -0.001 0.000 0.254 167 T C 1.052 175.045 174.700 -1.178 0.000 1.149 167 T CA -0.041 61.322 62.100 -1.227 0.000 1.042 167 T CB -0.029 68.353 68.868 -0.810 0.000 0.966 167 T HN 0.130 nan 8.240 nan 0.000 0.534 168 S N 0.395 115.790 115.700 -0.507 0.000 2.578 168 S HA 0.639 5.108 4.470 -0.001 0.000 0.231 168 S C 1.073 175.628 174.600 -0.076 0.000 0.994 168 S CA -0.324 57.711 58.200 -0.275 0.000 0.956 168 S CB 0.221 63.336 63.200 -0.141 0.000 0.870 168 S HN 0.819 nan 8.310 nan 0.000 0.494 169 A N 1.462 124.302 122.820 0.035 0.000 2.259 169 A HA 0.555 4.875 4.320 -0.001 0.000 0.278 169 A C 0.072 177.933 177.584 0.462 0.000 1.107 169 A CA -0.472 51.696 52.037 0.219 0.000 0.828 169 A CB 0.190 19.328 19.000 0.228 0.000 1.111 169 A HN 0.335 nan 8.150 nan 0.000 0.498 170 E N -1.204 119.187 120.200 0.318 0.000 2.390 170 E HA 0.441 4.790 4.350 -0.001 0.000 0.261 170 E C -0.915 175.896 176.600 0.351 0.000 1.076 170 E CA 0.071 56.664 56.400 0.321 0.000 0.905 170 E CB 0.659 30.455 29.700 0.161 0.000 0.984 170 E HN 0.398 nan 8.360 nan 0.000 0.427 171 L N 2.483 123.816 121.223 0.182 0.000 2.476 171 L HA 0.466 4.806 4.340 -0.001 0.000 0.269 171 L C -1.635 175.324 176.870 0.148 0.000 0.965 171 L CA -0.331 54.484 54.840 -0.042 0.000 0.845 171 L CB 1.538 43.117 42.059 -0.801 0.000 1.259 171 L HN 0.655 nan 8.230 nan 0.000 0.403 172 M N 6.064 125.744 119.600 0.134 0.000 2.142 172 M HA 0.500 4.980 4.480 -0.001 0.000 0.299 172 M C -0.513 175.747 176.300 -0.066 0.000 0.960 172 M CA -0.578 54.790 55.300 0.113 0.000 0.920 172 M CB 0.920 33.556 32.600 0.059 0.000 1.541 172 M HN 0.877 nan 8.290 nan 0.000 0.429 173 C N 2.023 121.116 119.300 -0.345 0.000 2.470 173 C HA 0.773 5.233 4.460 -0.001 0.000 0.350 173 C C 0.098 174.834 174.990 -0.423 0.000 1.341 173 C CA -0.653 57.957 59.018 -0.681 0.000 2.440 173 C CB 0.328 27.080 27.740 -1.648 0.000 2.295 173 C HN 0.850 nan 8.230 nan 0.000 0.645 174 D N -0.347 119.815 120.400 -0.398 0.000 2.387 174 D HA 0.208 4.848 4.640 -0.001 0.000 0.251 174 D C -0.370 175.812 176.300 -0.196 0.000 1.141 174 D CA -0.742 53.129 54.000 -0.216 0.000 0.987 174 D CB 0.332 41.031 40.800 -0.170 0.000 1.116 174 D HN 0.902 nan 8.370 nan 0.000 0.491 175 W N 1.093 122.238 121.300 -0.258 0.000 2.251 175 W HA 0.352 5.011 4.660 -0.000 0.000 0.329 175 W C -0.162 176.220 176.519 -0.228 0.000 1.234 175 W CA -0.511 56.696 57.345 -0.231 0.000 1.228 175 W CB 0.827 30.195 29.460 -0.152 0.000 1.135 175 W HN 0.636 nan 8.180 nan 0.000 0.576 176 R N 3.171 122.985 120.500 -1.143 0.000 2.728 176 R HA 0.675 5.015 4.340 -0.001 0.000 0.274 176 R C -1.470 174.152 176.300 -1.130 0.000 1.030 176 R CA -0.979 54.557 56.100 -0.939 0.000 0.876 176 R CB 0.489 30.411 30.300 -0.631 0.000 1.259 176 R HN 0.408 nan 8.270 nan 0.000 0.468 177 A N 0.641 123.118 122.820 -0.571 0.000 2.313 177 A HA 0.644 4.964 4.320 -0.001 0.000 0.261 177 A C 1.034 178.499 177.584 -0.199 0.000 1.090 177 A CA 0.698 52.512 52.037 -0.372 0.000 0.807 177 A CB -0.425 18.472 19.000 -0.172 0.000 1.055 177 A HN 1.543 nan 8.150 nan 0.000 0.492 178 G N 0.475 109.173 108.800 -0.170 0.000 2.547 178 G HA2 -0.187 3.773 3.960 -0.001 0.000 0.271 178 G HA3 -0.187 3.773 3.960 -0.001 0.000 0.271 178 G C -0.377 174.483 174.900 -0.065 0.000 1.209 178 G CA 0.236 45.277 45.100 -0.099 0.000 0.959 178 G HN 0.920 nan 8.290 nan 0.000 0.563 179 D N 1.381 121.798 120.400 0.028 0.000 2.371 179 D HA 0.311 4.951 4.640 -0.001 0.000 0.256 179 D C 1.845 178.094 176.300 -0.085 0.000 1.193 179 D CA 0.549 54.563 54.000 0.024 0.000 0.881 179 D CB 1.403 42.246 40.800 0.071 0.000 1.143 179 D HN 0.934 nan 8.370 nan 0.000 0.473 180 V N 0.685 120.489 119.914 -0.183 0.000 2.871 180 V HA 0.097 4.216 4.120 -0.001 0.000 0.256 180 V C 0.588 176.352 176.094 -0.550 0.000 1.082 180 V CA 0.333 62.362 62.300 -0.451 0.000 1.105 180 V CB -0.603 30.949 31.823 -0.451 0.000 0.713 180 V HN 0.326 nan 8.190 nan 0.000 0.473 181 W N 0.000 121.210 121.300 -0.150 0.000 2.388 181 W HA 0.000 4.659 4.660 -0.002 0.000 0.303 181 W CA 0.000 57.309 57.345 -0.060 0.000 1.226 181 W CB 0.000 29.476 29.460 0.026 0.000 1.126 181 W HN 0.000 nan 8.180 nan 0.000 0.535