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 1fnt_1_Y DATA FIRST_RESID -1 DATA SEQUENCE MXDIILGIRV QDSVILASSK AVTRGISVLK DSDDKTRQLS PHTLMSFAGE DATA SEQUENCE AGDTVQFAEY IQANIQLYSI REDYELSPQA VSSFVRQELA KSIRSRRPYQ DATA SEQUENCE VNVLIGGYDK KKNKPELYQI DYLGTKVELP YGAHGYSGFY TFSLLDHHYR DATA SEQUENCE PDMTTEEGLD LLKLCVQELE KRMPMDFKGV IVKIVDKDGI RQVDDFQAQ 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 0.000 176.352 176.300 0.086 0.000 1.140 -1 M CA 0.000 55.368 55.300 0.114 0.000 0.988 -1 M CB 0.000 32.724 32.600 0.207 0.000 1.302 2 I N 1.136 121.695 120.570 -0.017 0.000 2.362 2 I HA 0.459 4.629 4.170 -0.000 0.000 0.289 2 I C -0.863 175.232 176.117 -0.036 0.000 0.994 2 I CA -0.639 60.620 61.300 -0.069 0.000 1.158 2 I CB 1.088 38.959 38.000 -0.214 0.000 1.315 2 I HN 0.151 nan 8.210 nan 0.000 0.451 3 I N 7.783 128.354 120.570 0.002 0.000 2.497 3 I HA 0.441 4.611 4.170 -0.000 0.000 0.284 3 I C -0.408 175.731 176.117 0.036 0.000 1.060 3 I CA -0.246 61.073 61.300 0.033 0.000 1.071 3 I CB 1.638 39.706 38.000 0.115 0.000 1.216 3 I HN 0.397 nan 8.210 nan 0.000 0.442 4 L N 4.576 125.807 121.223 0.014 0.000 2.279 4 L HA 0.982 5.322 4.340 -0.000 0.000 0.262 4 L C 0.193 177.095 176.870 0.055 0.000 1.019 4 L CA -0.784 54.076 54.840 0.033 0.000 0.823 4 L CB 2.562 44.622 42.059 0.002 0.000 1.358 4 L HN 0.640 nan 8.230 nan 0.000 0.432 5 G N 1.078 109.929 108.800 0.086 0.000 2.691 5 G HA2 0.556 4.516 3.960 -0.000 0.000 0.298 5 G HA3 0.556 4.516 3.960 -0.000 0.000 0.298 5 G C -2.126 172.851 174.900 0.129 0.000 1.471 5 G CA -0.352 44.804 45.100 0.093 0.000 0.912 5 G HN 0.606 nan 8.290 nan 0.000 0.553 6 I N 0.929 121.577 120.570 0.130 0.000 2.649 6 I HA 0.677 4.847 4.170 -0.000 0.000 0.289 6 I C -0.755 175.467 176.117 0.175 0.000 1.222 6 I CA -1.065 60.344 61.300 0.181 0.000 1.046 6 I CB 1.912 40.019 38.000 0.178 0.000 1.272 6 I HN 0.644 nan 8.210 nan 0.000 0.425 7 R N 6.732 127.344 120.500 0.186 0.000 2.297 7 R HA 0.668 5.008 4.340 -0.000 0.000 0.308 7 R C -0.586 175.871 176.300 0.262 0.000 1.029 7 R CA -0.316 55.882 56.100 0.164 0.000 0.929 7 R CB 1.502 31.849 30.300 0.077 0.000 1.046 7 R HN 0.645 nan 8.270 nan 0.000 0.461 8 V N 0.957 120.980 119.914 0.182 0.000 6.561 8 V HA 0.323 4.443 4.120 -0.000 0.000 0.157 8 V C 0.866 177.013 176.094 0.087 0.000 1.389 8 V CA -0.426 61.960 62.300 0.143 0.000 1.058 8 V CB -0.204 31.677 31.823 0.097 0.000 2.168 8 V HN 0.647 nan 8.190 nan 0.000 0.310 9 Q N 1.013 120.849 119.800 0.060 0.000 1.868 9 Q HA 0.128 4.468 4.340 -0.000 0.000 0.233 9 Q C 0.795 176.849 176.000 0.089 0.000 0.967 9 Q CA 2.302 58.135 55.803 0.051 0.000 0.863 9 Q CB -0.676 28.079 28.738 0.029 0.000 0.907 9 Q HN 0.861 nan 8.270 nan 0.000 0.442 10 D N -0.012 120.453 120.400 0.108 0.000 2.892 10 D HA 0.320 4.960 4.640 -0.000 0.000 0.291 10 D C -1.252 175.174 176.300 0.211 0.000 1.341 10 D CA -0.070 54.047 54.000 0.196 0.000 0.844 10 D CB 0.170 41.061 40.800 0.153 0.000 1.093 10 D HN 0.278 nan 8.370 nan 0.000 0.480 11 S N -2.069 113.744 115.700 0.188 0.000 2.655 11 S HA 0.699 5.169 4.470 -0.000 0.000 0.266 11 S C -1.262 173.429 174.600 0.151 0.000 1.149 11 S CA -0.830 57.471 58.200 0.169 0.000 0.818 11 S CB 1.566 64.823 63.200 0.093 0.000 1.130 11 S HN -0.128 nan 8.310 nan 0.000 0.476 12 V N 0.716 120.712 119.914 0.137 0.000 2.971 12 V HA 0.644 4.764 4.120 -0.000 0.000 0.309 12 V C -1.122 175.036 176.094 0.106 0.000 1.130 12 V CA -0.638 61.735 62.300 0.122 0.000 0.964 12 V CB 1.769 33.664 31.823 0.121 0.000 1.029 12 V HN 0.921 nan 8.190 nan 0.000 0.427 13 I N 3.886 124.517 120.570 0.101 0.000 2.498 13 I HA 0.516 4.686 4.170 -0.000 0.000 0.290 13 I C -1.131 175.028 176.117 0.071 0.000 1.032 13 I CA -0.517 60.834 61.300 0.085 0.000 1.073 13 I CB 2.056 40.108 38.000 0.088 0.000 1.251 13 I HN 0.289 nan 8.210 nan 0.000 0.426 14 L N 5.568 126.822 121.223 0.052 0.000 2.356 14 L HA 0.750 5.090 4.340 -0.000 0.000 0.277 14 L C -0.132 176.734 176.870 -0.006 0.000 0.996 14 L CA -0.592 54.268 54.840 0.032 0.000 0.822 14 L CB 1.886 43.969 42.059 0.039 0.000 1.256 14 L HN 0.646 nan 8.230 nan 0.000 0.413 15 A N 2.520 125.325 122.820 -0.025 0.000 2.325 15 A HA 0.914 5.234 4.320 -0.000 0.000 0.333 15 A C -0.487 177.058 177.584 -0.065 0.000 1.155 15 A CA -0.468 51.526 52.037 -0.072 0.000 0.814 15 A CB 1.394 20.334 19.000 -0.100 0.000 1.206 15 A HN 0.675 nan 8.150 nan 0.000 0.482 16 S N 0.616 116.269 115.700 -0.078 0.000 2.584 16 S HA 0.461 4.931 4.470 -0.000 0.000 0.282 16 S C -0.297 174.275 174.600 -0.047 0.000 1.138 16 S CA -0.278 57.877 58.200 -0.074 0.000 0.987 16 S CB 0.325 63.459 63.200 -0.110 0.000 1.137 16 S HN 1.692 nan 8.310 nan 0.000 0.457 17 S N 2.639 118.330 115.700 -0.015 0.000 2.563 17 S HA 0.209 4.679 4.470 -0.000 0.000 0.269 17 S C 0.662 175.287 174.600 0.043 0.000 1.364 17 S CA -0.297 57.945 58.200 0.070 0.000 1.010 17 S CB 0.440 63.714 63.200 0.124 0.000 0.877 17 S HN 0.804 nan 8.310 nan 0.000 0.549 18 K N 0.187 120.626 120.400 0.065 0.000 2.370 18 K HA 0.289 4.609 4.320 -0.000 0.000 0.194 18 K C 0.844 177.465 176.600 0.035 0.000 1.070 18 K CA 0.405 56.712 56.287 0.033 0.000 0.998 18 K CB 0.192 32.705 32.500 0.023 0.000 0.911 18 K HN 0.716 nan 8.250 nan 0.000 0.533 19 A N 1.631 124.480 122.820 0.049 0.000 2.386 19 A HA 0.383 4.703 4.320 -0.000 0.000 0.248 19 A C -0.164 177.446 177.584 0.042 0.000 1.082 19 A CA -0.108 51.952 52.037 0.039 0.000 0.789 19 A CB 0.600 19.622 19.000 0.037 0.000 1.025 19 A HN -0.019 nan 8.150 nan 0.000 0.490 20 V N 1.576 121.510 119.914 0.034 0.000 2.577 20 V HA 0.512 4.632 4.120 -0.000 0.000 0.303 20 V C -0.187 175.925 176.094 0.029 0.000 1.042 20 V CA -0.357 61.965 62.300 0.037 0.000 0.872 20 V CB 2.026 33.872 31.823 0.040 0.000 0.998 20 V HN 0.993 nan 8.190 nan 0.000 0.423 21 T N 5.094 119.665 114.554 0.030 0.000 2.841 21 T HA 0.569 4.919 4.350 -0.000 0.000 0.283 21 T C -0.352 174.360 174.700 0.019 0.000 1.000 21 T CA -0.748 61.365 62.100 0.022 0.000 0.977 21 T CB 1.534 70.414 68.868 0.021 0.000 0.979 21 T HN 0.345 nan 8.240 nan 0.000 0.446 22 R N 2.029 122.537 120.500 0.014 0.000 2.402 22 R HA 0.481 4.821 4.340 -0.000 0.000 0.290 22 R C 1.247 177.551 176.300 0.007 0.000 1.321 22 R CA 0.021 56.127 56.100 0.011 0.000 1.283 22 R CB 0.293 30.600 30.300 0.011 0.000 1.111 22 R HN 1.095 nan 8.270 nan 0.000 0.578 23 G N 2.676 111.479 108.800 0.006 0.000 4.843 23 G HA2 -0.424 3.536 3.960 -0.000 0.000 0.229 23 G HA3 -0.424 3.536 3.960 -0.000 0.000 0.229 23 G C 0.825 175.725 174.900 0.001 0.000 1.384 23 G CA 0.958 46.059 45.100 0.002 0.000 1.133 23 G HN 0.530 nan 8.290 nan 0.000 0.741 24 I N -0.066 120.505 120.570 0.001 0.000 3.393 24 I HA 0.347 4.517 4.170 -0.000 0.000 0.250 24 I C 1.306 177.423 176.117 -0.001 0.000 1.122 24 I CA 0.933 62.232 61.300 -0.001 0.000 1.484 24 I CB 0.376 38.375 38.000 -0.002 0.000 1.468 24 I HN 0.325 nan 8.210 nan 0.000 0.461 25 S N 0.662 116.362 115.700 0.001 0.000 2.624 25 S HA 0.335 4.805 4.470 -0.000 0.000 0.263 25 S C -0.368 174.234 174.600 0.003 0.000 1.287 25 S CA -0.465 57.736 58.200 0.001 0.000 0.990 25 S CB 1.940 65.141 63.200 0.001 0.000 0.950 25 S HN 0.109 nan 8.310 nan 0.000 0.561 26 V N 2.636 122.551 119.914 0.002 0.000 2.357 26 V HA 0.286 4.406 4.120 -0.000 0.000 0.284 26 V C 0.141 176.239 176.094 0.007 0.000 1.018 26 V CA -0.383 61.920 62.300 0.005 0.000 0.841 26 V CB 0.926 32.749 31.823 0.001 0.000 0.991 26 V HN 0.666 nan 8.190 nan 0.000 0.437 27 L N 3.565 124.795 121.223 0.012 0.000 2.563 27 L HA 0.302 4.642 4.340 -0.000 0.000 0.150 27 L C 1.182 178.060 176.870 0.013 0.000 1.484 27 L CA 0.091 54.939 54.840 0.013 0.000 3.029 27 L CB -0.344 41.726 42.059 0.017 0.000 2.995 27 L HN 0.422 nan 8.230 nan 0.000 0.944 28 K N 0.474 120.885 120.400 0.018 0.000 2.494 28 K HA -0.085 4.235 4.320 -0.000 0.000 0.273 28 K C -0.527 176.083 176.600 0.016 0.000 0.970 28 K CA 0.921 57.219 56.287 0.018 0.000 0.963 28 K CB 0.188 32.703 32.500 0.024 0.000 0.913 28 K HN 0.724 nan 8.250 nan 0.000 0.502 29 D N -0.447 119.960 120.400 0.012 0.000 2.594 29 D HA 0.060 4.700 4.640 -0.000 0.000 0.256 29 D C -0.527 175.778 176.300 0.009 0.000 1.393 29 D CA -0.388 53.617 54.000 0.008 0.000 0.797 29 D CB 0.670 41.468 40.800 -0.004 0.000 1.110 29 D HN 0.149 nan 8.370 nan 0.000 0.495 30 S N 0.171 115.879 115.700 0.014 0.000 2.359 30 S HA 0.251 4.721 4.470 -0.000 0.000 0.148 30 S C -1.731 172.880 174.600 0.019 0.000 1.610 30 S CA -0.664 57.545 58.200 0.015 0.000 1.274 30 S CB -0.071 63.138 63.200 0.014 0.000 1.380 30 S HN 0.270 nan 8.310 nan 0.000 0.380 31 D N 1.569 121.981 120.400 0.019 0.000 2.408 31 D HA 0.328 4.968 4.640 -0.000 0.000 0.243 31 D C -0.835 175.469 176.300 0.007 0.000 1.075 31 D CA -0.338 53.676 54.000 0.023 0.000 0.832 31 D CB 1.265 42.085 40.800 0.034 0.000 1.162 31 D HN 0.226 nan 8.370 nan 0.000 0.515 32 D N 2.789 123.192 120.400 0.006 0.000 2.325 32 D HA 0.106 4.746 4.640 -0.000 0.000 0.251 32 D C -0.049 176.211 176.300 -0.067 0.000 1.196 32 D CA -0.240 53.745 54.000 -0.025 0.000 0.866 32 D CB 0.806 41.604 40.800 -0.002 0.000 1.101 32 D HN 0.180 nan 8.370 nan 0.000 0.476 33 K N 3.035 123.314 120.400 -0.201 0.000 3.041 33 K HA 0.144 4.464 4.320 -0.000 0.000 0.243 33 K C 0.013 176.041 176.600 -0.953 0.000 1.167 33 K CA -0.142 55.816 56.287 -0.550 0.000 1.235 33 K CB 0.172 32.360 32.500 -0.520 0.000 1.205 33 K HN 0.326 nan 8.250 nan 0.000 0.448 34 T N 0.739 115.071 114.554 -0.370 0.000 2.926 34 T HA 0.549 4.899 4.350 -0.000 0.000 0.289 34 T C -1.100 173.708 174.700 0.182 0.000 1.054 34 T CA -0.636 61.377 62.100 -0.145 0.000 1.015 34 T CB 1.579 70.409 68.868 -0.063 0.000 1.167 34 T HN 0.104 nan 8.240 nan 0.000 0.526 35 R N 2.159 122.793 120.500 0.223 0.000 2.983 35 R HA 0.132 4.472 4.340 -0.000 0.000 0.290 35 R C -1.198 175.185 176.300 0.139 0.000 1.327 35 R CA -0.423 55.807 56.100 0.218 0.000 1.062 35 R CB 0.603 31.092 30.300 0.316 0.000 1.307 35 R HN 0.679 nan 8.270 nan 0.000 0.389 36 Q N 4.957 124.811 119.800 0.090 0.000 2.271 36 Q HA 0.087 4.427 4.340 -0.000 0.000 0.273 36 Q C -0.022 176.009 176.000 0.052 0.000 1.051 36 Q CA 0.191 56.034 55.803 0.066 0.000 0.901 36 Q CB 0.769 29.532 28.738 0.041 0.000 1.174 36 Q HN 0.780 nan 8.270 nan 0.000 0.385 37 L N 2.720 123.977 121.223 0.056 0.000 2.102 37 L HA 0.056 4.396 4.340 -0.000 0.000 0.202 37 L C 1.124 178.008 176.870 0.024 0.000 1.076 37 L CA 0.657 55.518 54.840 0.035 0.000 0.761 37 L CB -0.201 41.885 42.059 0.044 0.000 0.921 37 L HN 0.698 nan 8.230 nan 0.000 0.444 38 S N -2.510 113.209 115.700 0.031 0.000 2.638 38 S HA 0.402 4.872 4.470 -0.000 0.000 0.274 38 S C -2.287 172.303 174.600 -0.017 0.000 1.157 38 S CA -1.217 56.990 58.200 0.013 0.000 0.826 38 S CB 1.520 64.744 63.200 0.040 0.000 1.139 38 S HN -0.223 nan 8.310 nan 0.000 0.474 39 P HA -0.193 nan 4.420 nan 0.000 0.219 39 P C 0.516 177.628 177.300 -0.313 0.000 1.153 39 P CA 1.911 64.864 63.100 -0.245 0.000 0.865 39 P CB -0.372 31.106 31.700 -0.369 0.000 0.788 40 H N -2.769 116.334 119.070 0.054 0.000 2.893 40 H HA 0.229 4.785 4.556 0.000 0.000 0.270 40 H C 0.092 175.484 175.328 0.107 0.000 1.095 40 H CA -0.117 55.983 56.048 0.086 0.000 1.186 40 H CB 0.480 30.312 29.762 0.118 0.000 1.562 40 H HN 0.050 nan 8.280 nan 0.000 0.536 41 T N 1.253 115.908 114.554 0.169 0.000 2.885 41 T HA 0.532 4.882 4.350 -0.000 0.000 0.285 41 T C -0.997 173.774 174.700 0.117 0.000 1.019 41 T CA -0.699 61.490 62.100 0.148 0.000 1.010 41 T CB 2.410 71.353 68.868 0.125 0.000 1.022 41 T HN 0.019 nan 8.240 nan 0.000 0.466 42 L N 1.812 123.112 121.223 0.127 0.000 2.506 42 L HA 0.825 5.165 4.340 -0.000 0.000 0.257 42 L C -1.736 175.217 176.870 0.138 0.000 0.964 42 L CA -0.868 54.043 54.840 0.118 0.000 0.836 42 L CB 2.313 44.436 42.059 0.107 0.000 1.384 42 L HN 0.867 nan 8.230 nan 0.000 0.410 43 M N 3.482 123.175 119.600 0.156 0.000 2.183 43 M HA 0.603 5.083 4.480 -0.000 0.000 0.277 43 M C -1.165 175.275 176.300 0.233 0.000 0.995 43 M CA -0.245 55.179 55.300 0.207 0.000 0.969 43 M CB 1.820 34.557 32.600 0.228 0.000 1.659 43 M HN 0.809 nan 8.290 nan 0.000 0.462 44 S N 3.854 119.639 115.700 0.142 0.000 2.646 44 S HA 0.918 5.388 4.470 -0.000 0.000 0.276 44 S C -0.683 173.975 174.600 0.097 0.000 1.222 44 S CA -0.487 57.680 58.200 -0.055 0.000 1.014 44 S CB 1.042 64.210 63.200 -0.052 0.000 0.991 44 S HN 0.678 nan 8.310 nan 0.000 0.533 45 F N -2.447 117.566 119.950 0.105 0.000 2.693 45 F HA 0.891 5.418 4.527 -0.000 0.000 0.309 45 F C -0.851 174.996 175.800 0.077 0.000 1.129 45 F CA -1.199 56.863 58.000 0.104 0.000 0.948 45 F CB 1.101 40.173 39.000 0.120 0.000 1.315 45 F HN 0.913 nan 8.300 nan 0.000 0.447 46 A N 0.824 123.817 122.820 0.288 0.000 2.517 46 A HA 0.983 5.303 4.320 -0.000 0.000 0.297 46 A C -0.523 177.135 177.584 0.124 0.000 1.050 46 A CA -0.107 52.039 52.037 0.181 0.000 0.694 46 A CB 1.332 20.392 19.000 0.100 0.000 1.277 46 A HN 2.301 nan 8.150 nan 0.000 0.400 47 G N 0.035 108.896 108.800 0.102 0.000 2.348 47 G HA2 0.488 4.448 3.960 -0.000 0.000 0.296 47 G HA3 0.488 4.448 3.960 -0.000 0.000 0.296 47 G C -1.191 173.719 174.900 0.017 0.000 1.258 47 G CA -0.370 44.744 45.100 0.023 0.000 0.868 47 G HN 0.918 nan 8.290 nan 0.000 0.488 48 E N 0.612 120.795 120.200 -0.029 0.000 2.414 48 E HA 0.491 4.841 4.350 -0.000 0.000 0.263 48 E C 1.536 178.146 176.600 0.015 0.000 1.000 48 E CA 1.003 57.388 56.400 -0.025 0.000 0.914 48 E CB 1.106 30.769 29.700 -0.061 0.000 0.948 48 E HN 1.055 nan 8.360 nan 0.000 0.444 49 A N 4.276 127.107 122.820 0.019 0.000 1.893 49 A HA -0.294 4.026 4.320 -0.000 0.000 0.222 49 A C 1.951 179.560 177.584 0.041 0.000 1.309 49 A CA 2.705 54.763 52.037 0.035 0.000 0.681 49 A CB -1.523 17.491 19.000 0.023 0.000 0.842 49 A HN 0.759 nan 8.150 nan 0.000 0.468 50 G N -1.332 107.483 108.800 0.024 0.000 2.395 50 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.214 50 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.214 50 G C 1.091 176.021 174.900 0.050 0.000 1.177 50 G CA 1.093 46.212 45.100 0.031 0.000 0.794 50 G HN 0.453 nan 8.290 nan 0.000 0.532 51 D N 0.323 120.748 120.400 0.041 0.000 2.170 51 D HA -0.189 4.451 4.640 -0.000 0.000 0.193 51 D C 2.440 178.812 176.300 0.120 0.000 1.004 51 D CA 1.695 55.748 54.000 0.087 0.000 0.860 51 D CB -0.789 40.029 40.800 0.029 0.000 0.931 51 D HN 0.308 nan 8.370 nan 0.000 0.448 52 T N 0.499 115.096 114.554 0.072 0.000 2.502 52 T HA -0.191 4.159 4.350 -0.000 0.000 0.258 52 T C 2.166 176.810 174.700 -0.094 0.000 1.146 52 T CA 3.041 65.165 62.100 0.039 0.000 1.208 52 T CB -0.592 68.358 68.868 0.137 0.000 0.864 52 T HN 0.042 nan 8.240 nan 0.000 0.402 53 V N 0.467 120.359 119.914 -0.036 0.000 2.688 53 V HA -0.113 4.007 4.120 -0.000 0.000 0.256 53 V C 2.612 178.680 176.094 -0.043 0.000 1.084 53 V CA 1.628 63.884 62.300 -0.072 0.000 1.103 53 V CB -1.051 30.807 31.823 0.058 0.000 0.688 53 V HN 0.410 nan 8.190 nan 0.000 0.480 54 Q N -0.082 119.743 119.800 0.042 0.000 1.969 54 Q HA -0.066 4.274 4.340 -0.000 0.000 0.198 54 Q C 2.124 178.185 176.000 0.102 0.000 0.978 54 Q CA 1.989 57.850 55.803 0.097 0.000 0.830 54 Q CB -0.711 28.124 28.738 0.162 0.000 0.896 54 Q HN 0.682 nan 8.270 nan 0.000 0.431 55 F N 1.647 121.568 119.950 -0.047 0.000 2.063 55 F HA -0.308 4.219 4.527 -0.000 0.000 0.298 55 F C 2.162 177.893 175.800 -0.114 0.000 1.109 55 F CA 1.734 59.631 58.000 -0.171 0.000 1.212 55 F CB -0.692 38.142 39.000 -0.277 0.000 0.973 55 F HN 0.082 nan 8.300 nan 0.000 0.480 56 A N 0.139 122.731 122.820 -0.379 0.000 1.859 56 A HA -0.284 4.036 4.320 -0.000 0.000 0.217 56 A C 2.165 179.580 177.584 -0.281 0.000 1.198 56 A CA 2.180 53.925 52.037 -0.487 0.000 0.629 56 A CB -1.194 17.356 19.000 -0.751 0.000 0.830 56 A HN 0.601 nan 8.150 nan 0.000 0.446 57 E N -1.816 118.291 120.200 -0.154 0.000 2.058 57 E HA -0.244 4.106 4.350 -0.000 0.000 0.194 57 E C 1.923 178.486 176.600 -0.062 0.000 0.997 57 E CA 1.587 57.948 56.400 -0.065 0.000 0.801 57 E CB -0.385 29.310 29.700 -0.007 0.000 0.746 57 E HN 0.794 nan 8.360 nan 0.000 0.450 58 Y N 1.548 121.756 120.300 -0.154 0.000 2.128 58 Y HA -0.283 4.267 4.550 -0.000 0.000 0.284 58 Y C 2.077 177.885 175.900 -0.154 0.000 1.154 58 Y CA 1.458 59.483 58.100 -0.125 0.000 1.149 58 Y CB -0.123 38.267 38.460 -0.116 0.000 0.976 58 Y HN -0.033 nan 8.280 nan 0.000 0.505 59 I N 0.943 121.366 120.570 -0.244 0.000 2.127 59 I HA -0.368 3.802 4.170 -0.000 0.000 0.241 59 I C 2.530 178.544 176.117 -0.171 0.000 1.075 59 I CA 2.004 63.161 61.300 -0.238 0.000 1.334 59 I CB -1.576 36.182 38.000 -0.402 0.000 1.040 59 I HN 0.461 nan 8.210 nan 0.000 0.405 60 Q N 0.721 120.428 119.800 -0.156 0.000 2.047 60 Q HA -0.290 4.050 4.340 -0.000 0.000 0.211 60 Q C 2.283 178.214 176.000 -0.114 0.000 1.005 60 Q CA 2.930 58.676 55.803 -0.095 0.000 0.866 60 Q CB -0.145 28.555 28.738 -0.063 0.000 0.938 60 Q HN 0.498 nan 8.270 nan 0.000 0.414 61 A N 0.854 123.582 122.820 -0.154 0.000 1.870 61 A HA -0.369 3.951 4.320 -0.000 0.000 0.219 61 A C 1.753 179.234 177.584 -0.173 0.000 1.224 61 A CA 2.359 54.302 52.037 -0.157 0.000 0.650 61 A CB -1.438 17.445 19.000 -0.196 0.000 0.836 61 A HN 0.683 nan 8.150 nan 0.000 0.454 62 N N -0.254 118.286 118.700 -0.266 0.000 2.037 62 N HA -0.190 4.550 4.740 -0.000 0.000 0.196 62 N C 1.540 176.942 175.510 -0.179 0.000 1.034 62 N CA 2.003 54.910 53.050 -0.239 0.000 0.861 62 N CB -0.360 37.955 38.487 -0.286 0.000 1.039 62 N HN 0.451 nan 8.380 nan 0.000 0.427 63 I N 1.315 121.789 120.570 -0.161 0.000 2.076 63 I HA -0.282 3.888 4.170 -0.000 0.000 0.237 63 I C 2.174 178.289 176.117 -0.003 0.000 1.059 63 I CA 1.455 62.701 61.300 -0.089 0.000 1.317 63 I CB -1.540 36.426 38.000 -0.057 0.000 1.037 63 I HN 0.310 nan 8.210 nan 0.000 0.398 64 Q N -0.053 119.733 119.800 -0.024 0.000 2.173 64 Q HA -0.264 4.076 4.340 -0.000 0.000 0.208 64 Q C 2.223 178.215 176.000 -0.013 0.000 0.989 64 Q CA 1.719 57.513 55.803 -0.014 0.000 0.872 64 Q CB -0.483 28.239 28.738 -0.026 0.000 0.909 64 Q HN 0.416 nan 8.270 nan 0.000 0.420 65 L N -0.206 121.002 121.223 -0.025 0.000 1.970 65 L HA -0.244 4.096 4.340 -0.000 0.000 0.212 65 L C 2.188 179.052 176.870 -0.010 0.000 1.071 65 L CA 2.038 56.862 54.840 -0.026 0.000 0.751 65 L CB -1.137 40.898 42.059 -0.040 0.000 0.889 65 L HN 0.230 nan 8.230 nan 0.000 0.432 66 Y N 0.146 120.381 120.300 -0.109 0.000 2.114 66 Y HA -0.296 4.254 4.550 -0.000 0.000 0.282 66 Y C 2.619 178.489 175.900 -0.050 0.000 1.165 66 Y CA 2.248 60.290 58.100 -0.097 0.000 1.148 66 Y CB -0.453 37.918 38.460 -0.149 0.000 0.972 66 Y HN 0.329 nan 8.280 nan 0.000 0.504 67 S N 0.160 115.860 115.700 0.001 0.000 2.419 67 S HA -0.150 4.320 4.470 -0.000 0.000 0.233 67 S C 1.716 176.268 174.600 -0.081 0.000 1.016 67 S CA 1.565 59.745 58.200 -0.033 0.000 0.974 67 S CB -0.557 62.669 63.200 0.042 0.000 0.786 67 S HN 0.681 nan 8.310 nan 0.000 0.492 68 I N -0.319 120.203 120.570 -0.080 0.000 3.081 68 I HA 0.285 4.455 4.170 -0.000 0.000 0.274 68 I C 1.973 178.033 176.117 -0.094 0.000 1.178 68 I CA 0.483 61.741 61.300 -0.070 0.000 1.460 68 I CB -0.418 37.553 38.000 -0.047 0.000 1.137 68 I HN -0.038 nan 8.210 nan 0.000 0.443 69 R N 1.269 121.691 120.500 -0.130 0.000 2.080 69 R HA -0.158 4.182 4.340 -0.000 0.000 0.236 69 R C 1.950 178.145 176.300 -0.175 0.000 1.137 69 R CA 2.032 58.047 56.100 -0.142 0.000 0.943 69 R CB -0.156 30.045 30.300 -0.164 0.000 0.846 69 R HN 0.370 nan 8.270 nan 0.000 0.431 70 E N -0.134 119.891 120.200 -0.291 0.000 2.158 70 E HA -0.118 4.232 4.350 -0.000 0.000 0.191 70 E C 0.673 177.209 176.600 -0.108 0.000 0.982 70 E CA 1.169 57.413 56.400 -0.261 0.000 0.823 70 E CB -0.166 29.241 29.700 -0.489 0.000 0.766 70 E HN 0.473 nan 8.360 nan 0.000 0.468 71 D N -2.332 118.015 120.400 -0.089 0.000 2.603 71 D HA -0.241 4.399 4.640 -0.000 0.000 0.180 71 D C -0.494 175.825 176.300 0.033 0.000 0.972 71 D CA 0.884 54.869 54.000 -0.025 0.000 1.022 71 D CB -1.284 39.510 40.800 -0.010 0.000 1.079 71 D HN 0.278 nan 8.370 nan 0.000 0.455 72 Y N 1.449 121.689 120.300 -0.100 0.000 2.361 72 Y HA 0.495 5.045 4.550 -0.000 0.000 0.332 72 Y C 0.340 176.233 175.900 -0.012 0.000 1.101 72 Y CA -0.653 57.422 58.100 -0.041 0.000 1.137 72 Y CB 1.246 39.684 38.460 -0.036 0.000 1.207 72 Y HN -0.018 nan 8.280 nan 0.000 0.463 73 E N 4.213 124.389 120.200 -0.040 0.000 2.349 73 E HA 0.204 4.554 4.350 -0.000 0.000 0.265 73 E C -1.344 175.430 176.600 0.291 0.000 1.064 73 E CA -0.651 55.802 56.400 0.088 0.000 0.886 73 E CB 0.783 30.478 29.700 -0.007 0.000 1.036 73 E HN 0.535 nan 8.360 nan 0.000 0.413 74 L N 3.027 124.413 121.223 0.272 0.000 2.334 74 L HA 0.245 4.585 4.340 -0.000 0.000 0.277 74 L C -0.320 176.634 176.870 0.140 0.000 1.075 74 L CA -0.104 54.876 54.840 0.233 0.000 0.804 74 L CB 1.399 43.516 42.059 0.097 0.000 1.174 74 L HN 0.668 nan 8.230 nan 0.000 0.438 75 S N 4.352 120.123 115.700 0.118 0.000 2.528 75 S HA 0.262 4.732 4.470 -0.000 0.000 0.277 75 S C -1.783 172.851 174.600 0.057 0.000 1.297 75 S CA -0.995 57.260 58.200 0.091 0.000 1.052 75 S CB 1.057 64.309 63.200 0.087 0.000 0.917 75 S HN 0.529 nan 8.310 nan 0.000 0.492 76 P HA -0.278 nan 4.420 nan 0.000 0.222 76 P C 1.838 179.139 177.300 0.001 0.000 1.157 76 P CA 1.468 64.643 63.100 0.125 0.000 0.905 76 P CB 0.023 31.858 31.700 0.224 0.000 0.792 77 Q N -0.339 119.472 119.800 0.018 0.000 1.956 77 Q HA -0.217 4.123 4.340 -0.000 0.000 0.208 77 Q C 2.188 178.046 176.000 -0.236 0.000 0.998 77 Q CA 2.621 58.322 55.803 -0.170 0.000 0.855 77 Q CB -1.389 27.367 28.738 0.030 0.000 0.928 77 Q HN 0.151 nan 8.270 nan 0.000 0.418 78 A N 0.164 122.923 122.820 -0.101 0.000 1.917 78 A HA -0.164 4.156 4.320 -0.000 0.000 0.219 78 A C 2.440 179.974 177.584 -0.084 0.000 1.182 78 A CA 2.082 54.065 52.037 -0.091 0.000 0.633 78 A CB -0.923 18.030 19.000 -0.077 0.000 0.819 78 A HN 0.292 nan 8.150 nan 0.000 0.448 79 V N 1.068 120.939 119.914 -0.072 0.000 2.220 79 V HA -0.313 3.807 4.120 -0.000 0.000 0.246 79 V C 2.925 179.026 176.094 0.012 0.000 1.049 79 V CA 2.606 64.898 62.300 -0.012 0.000 1.003 79 V CB -1.496 30.335 31.823 0.014 0.000 0.634 79 V HN 0.791 nan 8.190 nan 0.000 0.444 80 S N 0.120 115.747 115.700 -0.120 0.000 2.420 80 S HA -0.230 4.240 4.470 -0.000 0.000 0.237 80 S C 1.965 176.488 174.600 -0.128 0.000 1.023 80 S CA 1.734 59.836 58.200 -0.163 0.000 0.991 80 S CB -0.689 62.237 63.200 -0.457 0.000 0.792 80 S HN 0.535 nan 8.310 nan 0.000 0.488 81 S N 1.481 117.104 115.700 -0.130 0.000 2.355 81 S HA 0.020 4.490 4.470 -0.000 0.000 0.222 81 S C 1.374 175.986 174.600 0.020 0.000 1.031 81 S CA 1.220 59.381 58.200 -0.065 0.000 0.993 81 S CB -0.625 62.539 63.200 -0.058 0.000 0.859 81 S HN 0.637 nan 8.310 nan 0.000 0.453 82 F N 2.565 122.461 119.950 -0.091 0.000 2.102 82 F HA -0.109 4.418 4.527 -0.000 0.000 0.298 82 F C 2.180 177.975 175.800 -0.009 0.000 1.105 82 F CA 0.957 58.921 58.000 -0.060 0.000 1.239 82 F CB -0.752 38.191 39.000 -0.096 0.000 0.991 82 F HN -0.046 nan 8.300 nan 0.000 0.474 83 V N 1.455 121.302 119.914 -0.112 0.000 2.282 83 V HA -0.342 3.778 4.120 -0.000 0.000 0.249 83 V C 2.754 178.783 176.094 -0.109 0.000 1.057 83 V CA 2.443 64.648 62.300 -0.158 0.000 1.032 83 V CB -0.728 31.117 31.823 0.037 0.000 0.645 83 V HN 0.383 nan 8.190 nan 0.000 0.447 84 R N -0.513 119.948 120.500 -0.064 0.000 2.105 84 R HA -0.260 4.080 4.340 -0.000 0.000 0.239 84 R C 2.345 178.593 176.300 -0.087 0.000 1.135 84 R CA 2.213 58.281 56.100 -0.052 0.000 0.967 84 R CB -0.215 30.063 30.300 -0.036 0.000 0.861 84 R HN 0.623 nan 8.270 nan 0.000 0.442 85 Q N 0.809 120.540 119.800 -0.115 0.000 1.975 85 Q HA -0.213 4.127 4.340 -0.000 0.000 0.205 85 Q C 1.779 177.694 176.000 -0.141 0.000 0.990 85 Q CA 2.229 57.968 55.803 -0.107 0.000 0.845 85 Q CB -0.155 28.527 28.738 -0.094 0.000 0.913 85 Q HN 0.246 nan 8.270 nan 0.000 0.420 86 E N 0.266 120.311 120.200 -0.258 0.000 2.114 86 E HA -0.202 4.148 4.350 -0.000 0.000 0.199 86 E C 2.134 178.657 176.600 -0.129 0.000 1.008 86 E CA 1.397 57.678 56.400 -0.199 0.000 0.810 86 E CB -0.462 29.080 29.700 -0.263 0.000 0.739 86 E HN 0.476 nan 8.360 nan 0.000 0.456 87 L N 0.188 121.331 121.223 -0.133 0.000 2.093 87 L HA -0.085 4.255 4.340 -0.000 0.000 0.208 87 L C 2.535 179.341 176.870 -0.106 0.000 1.085 87 L CA 0.879 55.621 54.840 -0.163 0.000 0.755 87 L CB -0.602 41.362 42.059 -0.159 0.000 0.904 87 L HN 0.064 nan 8.230 nan 0.000 0.435 88 A N 0.846 123.613 122.820 -0.089 0.000 1.917 88 A HA -0.222 4.098 4.320 -0.000 0.000 0.219 88 A C 2.319 179.871 177.584 -0.053 0.000 1.182 88 A CA 1.818 53.813 52.037 -0.071 0.000 0.633 88 A CB -0.292 18.674 19.000 -0.058 0.000 0.819 88 A HN 0.339 nan 8.150 nan 0.000 0.448 89 K N -0.060 120.313 120.400 -0.044 0.000 2.062 89 K HA -0.056 4.264 4.320 -0.000 0.000 0.205 89 K C 2.213 178.809 176.600 -0.006 0.000 1.051 89 K CA 1.383 57.658 56.287 -0.020 0.000 0.941 89 K CB -1.315 31.181 32.500 -0.008 0.000 0.719 89 K HN 0.417 nan 8.250 nan 0.000 0.440 90 S N 1.498 117.198 115.700 0.000 0.000 2.380 90 S HA -0.196 4.274 4.470 -0.000 0.000 0.229 90 S C 2.006 176.620 174.600 0.023 0.000 1.043 90 S CA 1.145 59.380 58.200 0.059 0.000 1.038 90 S CB -0.272 62.965 63.200 0.063 0.000 0.872 90 S HN 0.248 nan 8.310 nan 0.000 0.456 91 I N 1.243 121.805 120.570 -0.012 0.000 2.454 91 I HA 0.043 4.213 4.170 -0.000 0.000 0.254 91 I C 2.185 178.293 176.117 -0.016 0.000 1.156 91 I CA 1.305 62.595 61.300 -0.017 0.000 1.433 91 I CB -0.242 37.717 38.000 -0.067 0.000 1.082 91 I HN 0.230 nan 8.210 nan 0.000 0.432 92 R N -0.338 120.151 120.500 -0.019 0.000 2.466 92 R HA 0.199 4.539 4.340 -0.000 0.000 0.279 92 R C 0.620 176.911 176.300 -0.015 0.000 0.976 92 R CA 0.116 56.206 56.100 -0.017 0.000 1.081 92 R CB 0.062 30.351 30.300 -0.018 0.000 1.215 92 R HN 0.388 nan 8.270 nan 0.000 0.546 93 S N -0.694 114.996 115.700 -0.016 0.000 2.632 93 S HA 0.178 4.648 4.470 -0.000 0.000 0.267 93 S C 1.056 175.632 174.600 -0.040 0.000 1.276 93 S CA -0.741 57.445 58.200 -0.024 0.000 0.998 93 S CB 1.834 65.020 63.200 -0.024 0.000 0.953 93 S HN 0.168 nan 8.310 nan 0.000 0.547 94 R N 0.123 120.595 120.500 -0.046 0.000 2.211 94 R HA 0.033 4.373 4.340 -0.000 0.000 0.240 94 R C 0.108 176.366 176.300 -0.070 0.000 1.144 94 R CA 0.979 57.049 56.100 -0.050 0.000 0.992 94 R CB 0.006 30.277 30.300 -0.048 0.000 0.869 94 R HN 0.467 nan 8.270 nan 0.000 0.462 95 R N -0.273 120.166 120.500 -0.102 0.000 2.745 95 R HA 0.232 4.572 4.340 -0.000 0.000 0.290 95 R C -2.907 173.273 176.300 -0.200 0.000 1.260 95 R CA -1.727 54.289 56.100 -0.141 0.000 1.045 95 R CB 2.000 32.198 30.300 -0.171 0.000 1.257 95 R HN -0.058 nan 8.270 nan 0.000 0.400 96 P HA 0.222 nan 4.420 nan 0.000 0.279 96 P C -0.795 176.428 177.300 -0.128 0.000 1.239 96 P CA -0.316 62.736 63.100 -0.079 0.000 0.789 96 P CB 0.369 32.082 31.700 0.021 0.000 0.933 97 Y N 0.937 121.143 120.300 -0.158 0.000 2.584 97 Y HA 0.092 4.642 4.550 0.000 0.000 0.351 97 Y C 1.218 177.000 175.900 -0.198 0.000 1.030 97 Y CA -0.022 57.952 58.100 -0.211 0.000 1.332 97 Y CB -0.036 38.194 38.460 -0.383 0.000 1.148 97 Y HN 0.218 nan 8.280 nan 0.000 0.528 98 Q N 3.839 123.602 119.800 -0.062 0.000 2.381 98 Q HA 0.378 4.718 4.340 -0.000 0.000 0.243 98 Q C -0.990 174.913 176.000 -0.161 0.000 1.154 98 Q CA -0.283 55.404 55.803 -0.193 0.000 0.899 98 Q CB 0.534 29.084 28.738 -0.313 0.000 1.396 98 Q HN 0.434 nan 8.270 nan 0.000 0.485 99 V N 2.183 122.040 119.914 -0.095 0.000 2.891 99 V HA 0.336 4.456 4.120 -0.000 0.000 0.304 99 V C -0.677 175.403 176.094 -0.023 0.000 1.171 99 V CA -1.191 61.074 62.300 -0.059 0.000 0.943 99 V CB 2.282 34.061 31.823 -0.072 0.000 1.037 99 V HN 0.645 nan 8.190 nan 0.000 0.427 100 N N 1.838 120.492 118.700 -0.077 0.000 2.443 100 N HA 0.861 5.601 4.740 -0.000 0.000 0.293 100 N C -0.624 174.802 175.510 -0.141 0.000 1.159 100 N CA -0.388 52.472 53.050 -0.317 0.000 0.904 100 N CB 2.618 40.639 38.487 -0.777 0.000 1.214 100 N HN 0.829 nan 8.380 nan 0.000 0.513 101 V N -1.795 118.113 119.914 -0.010 0.000 3.216 101 V HA 0.638 4.758 4.120 -0.000 0.000 0.302 101 V C -1.564 174.812 176.094 0.471 0.000 1.286 101 V CA -0.908 61.582 62.300 0.317 0.000 1.048 101 V CB 2.195 34.212 31.823 0.323 0.000 1.081 101 V HN 0.416 nan 8.190 nan 0.000 0.442 102 L N 2.566 123.993 121.223 0.340 0.000 2.386 102 L HA 0.664 5.004 4.340 -0.000 0.000 0.271 102 L C -1.094 175.910 176.870 0.223 0.000 0.993 102 L CA -0.550 54.440 54.840 0.250 0.000 0.819 102 L CB 2.132 44.302 42.059 0.185 0.000 1.294 102 L HN 0.625 nan 8.230 nan 0.000 0.414 103 I N 2.033 122.734 120.570 0.220 0.000 2.439 103 I HA 0.431 4.601 4.170 -0.000 0.000 0.285 103 I C 0.187 176.432 176.117 0.212 0.000 1.021 103 I CA -0.353 61.077 61.300 0.216 0.000 1.091 103 I CB 2.092 40.225 38.000 0.223 0.000 1.242 103 I HN 0.624 nan 8.210 nan 0.000 0.439 104 G N 3.832 112.736 108.800 0.173 0.000 2.416 104 G HA2 0.753 4.713 3.960 -0.000 0.000 0.324 104 G HA3 0.753 4.713 3.960 -0.000 0.000 0.324 104 G C -0.548 174.454 174.900 0.170 0.000 1.194 104 G CA -0.589 44.604 45.100 0.156 0.000 0.922 104 G HN 0.773 nan 8.290 nan 0.000 0.467 105 G N -0.368 108.539 108.800 0.179 0.000 2.684 105 G HA2 0.499 4.459 3.960 -0.000 0.000 0.290 105 G HA3 0.499 4.459 3.960 -0.000 0.000 0.290 105 G C -2.153 172.864 174.900 0.195 0.000 1.425 105 G CA -0.743 44.476 45.100 0.198 0.000 0.822 105 G HN 0.610 nan 8.290 nan 0.000 0.482 106 Y N 1.354 121.703 120.300 0.082 0.000 2.464 106 Y HA 0.397 4.947 4.550 -0.000 0.000 0.326 106 Y C -0.246 175.645 175.900 -0.014 0.000 0.969 106 Y CA -0.938 57.169 58.100 0.012 0.000 1.270 106 Y CB 1.410 39.842 38.460 -0.046 0.000 1.103 106 Y HN 0.427 nan 8.280 nan 0.000 0.491 107 D N 5.913 126.122 120.400 -0.319 0.000 2.342 107 D HA 0.007 4.647 4.640 -0.000 0.000 0.260 107 D C 0.755 176.891 176.300 -0.273 0.000 1.278 107 D CA 0.286 54.174 54.000 -0.187 0.000 0.910 107 D CB 1.045 41.778 40.800 -0.111 0.000 1.079 107 D HN 0.608 nan 8.370 nan 0.000 0.496 108 K N 3.137 123.484 120.400 -0.089 0.000 2.147 108 K HA -0.144 4.176 4.320 -0.000 0.000 0.205 108 K C 1.580 178.174 176.600 -0.010 0.000 1.049 108 K CA 1.020 57.299 56.287 -0.013 0.000 0.936 108 K CB 0.187 32.686 32.500 -0.001 0.000 0.722 108 K HN 0.375 nan 8.250 nan 0.000 0.446 109 K N 0.610 121.009 120.400 -0.002 0.000 2.057 109 K HA -0.099 4.221 4.320 -0.000 0.000 0.206 109 K C 1.980 178.574 176.600 -0.010 0.000 1.050 109 K CA 1.177 57.477 56.287 0.021 0.000 0.935 109 K CB -0.036 32.497 32.500 0.054 0.000 0.715 109 K HN -0.138 nan 8.250 nan 0.000 0.439 110 K N 0.609 120.979 120.400 -0.050 0.000 2.365 110 K HA 0.114 4.434 4.320 -0.000 0.000 0.197 110 K C -0.313 176.228 176.600 -0.098 0.000 1.042 110 K CA 0.244 56.492 56.287 -0.066 0.000 0.987 110 K CB 0.093 32.545 32.500 -0.079 0.000 0.779 110 K HN 0.191 nan 8.250 nan 0.000 0.484 111 N N 0.816 119.426 118.700 -0.149 0.000 2.747 111 N HA -0.216 4.524 4.740 -0.000 0.000 0.249 111 N C -1.118 174.232 175.510 -0.266 0.000 1.107 111 N CA 1.042 54.020 53.050 -0.120 0.000 0.707 111 N CB -1.008 37.502 38.487 0.039 0.000 1.054 111 N HN 0.282 nan 8.380 nan 0.000 0.555 112 K N 0.192 120.289 120.400 -0.504 0.000 2.426 112 K HA 0.467 4.787 4.320 -0.000 0.000 0.251 112 K C -2.706 173.568 176.600 -0.543 0.000 0.941 112 K CA -1.579 54.474 56.287 -0.390 0.000 0.808 112 K CB 2.887 35.285 32.500 -0.171 0.000 1.265 112 K HN -0.174 nan 8.250 nan 0.000 0.432 113 P HA 0.172 nan 4.420 nan 0.000 0.286 113 P C -1.206 176.047 177.300 -0.079 0.000 1.269 113 P CA -0.211 62.828 63.100 -0.101 0.000 0.787 113 P CB 0.987 32.751 31.700 0.108 0.000 0.920 114 E N 1.898 122.060 120.200 -0.063 0.000 2.227 114 E HA 0.594 4.944 4.350 -0.000 0.000 0.268 114 E C -0.997 175.516 176.600 -0.146 0.000 0.907 114 E CA -0.997 55.316 56.400 -0.145 0.000 0.786 114 E CB 1.827 31.481 29.700 -0.078 0.000 1.191 114 E HN 0.259 nan 8.360 nan 0.000 0.411 115 L N 2.486 123.498 121.223 -0.351 0.000 2.439 115 L HA 0.418 4.758 4.340 -0.000 0.000 0.270 115 L C -2.140 174.526 176.870 -0.341 0.000 0.972 115 L CA -0.518 54.205 54.840 -0.195 0.000 0.836 115 L CB 0.799 42.809 42.059 -0.081 0.000 1.255 115 L HN 0.461 nan 8.230 nan 0.000 0.404 116 Y N 3.139 123.459 120.300 0.033 0.000 2.328 116 Y HA 0.569 5.119 4.550 -0.000 0.000 0.336 116 Y C 0.025 175.955 175.900 0.050 0.000 0.960 116 Y CA -0.373 57.744 58.100 0.029 0.000 1.134 116 Y CB 1.801 40.286 38.460 0.041 0.000 1.166 116 Y HN 0.647 nan 8.280 nan 0.000 0.464 117 Q N 4.097 123.983 119.800 0.143 0.000 2.241 117 Q HA 0.726 5.066 4.340 -0.000 0.000 0.254 117 Q C -1.529 174.571 176.000 0.167 0.000 0.917 117 Q CA -0.418 55.438 55.803 0.088 0.000 0.919 117 Q CB 0.882 29.574 28.738 -0.076 0.000 1.237 117 Q HN 0.767 nan 8.270 nan 0.000 0.434 118 I N 3.789 124.552 120.570 0.322 0.000 2.571 118 I HA 0.218 4.388 4.170 -0.000 0.000 0.286 118 I C -1.009 175.317 176.117 0.347 0.000 1.134 118 I CA -1.058 60.414 61.300 0.287 0.000 1.052 118 I CB 1.814 39.931 38.000 0.194 0.000 1.237 118 I HN 0.767 nan 8.210 nan 0.000 0.435 119 D N 4.195 124.767 120.400 0.285 0.000 2.411 119 D HA 0.041 4.681 4.640 -0.000 0.000 0.251 119 D C 0.979 177.296 176.300 0.028 0.000 1.201 119 D CA -0.328 53.769 54.000 0.163 0.000 0.996 119 D CB 0.510 41.413 40.800 0.172 0.000 1.101 119 D HN 0.598 nan 8.370 nan 0.000 0.504 120 Y N -1.027 119.222 120.300 -0.085 0.000 2.569 120 Y HA 0.074 4.625 4.550 0.000 0.000 0.293 120 Y C 1.320 177.169 175.900 -0.085 0.000 1.144 120 Y CA 0.655 58.687 58.100 -0.113 0.000 1.321 120 Y CB -0.610 37.778 38.460 -0.120 0.000 0.982 120 Y HN 0.295 nan 8.280 nan 0.000 0.558 121 L N 0.677 121.461 121.223 -0.731 0.000 2.478 121 L HA 0.218 4.558 4.340 -0.000 0.000 0.223 121 L C 1.511 178.227 176.870 -0.258 0.000 1.140 121 L CA 0.787 55.285 54.840 -0.569 0.000 0.842 121 L CB -0.544 41.199 42.059 -0.527 0.000 0.953 121 L HN 0.607 nan 8.230 nan 0.000 0.452 122 G N 0.577 109.272 108.800 -0.175 0.000 2.207 122 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.216 122 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.216 122 G C 0.031 174.893 174.900 -0.064 0.000 1.053 122 G CA -0.091 44.951 45.100 -0.097 0.000 0.764 122 G HN 0.204 nan 8.290 nan 0.000 0.495 123 T N 0.719 115.245 114.554 -0.046 0.000 2.801 123 T HA 0.542 4.892 4.350 -0.000 0.000 0.306 123 T C 0.183 174.905 174.700 0.037 0.000 1.020 123 T CA -0.312 61.780 62.100 -0.014 0.000 0.948 123 T CB 1.933 70.786 68.868 -0.026 0.000 0.962 123 T HN 0.543 nan 8.240 nan 0.000 0.465 124 K N 2.416 122.837 120.400 0.035 0.000 2.123 124 K HA 0.815 5.135 4.320 -0.000 0.000 0.248 124 K C -1.406 175.236 176.600 0.071 0.000 0.969 124 K CA -0.820 55.510 56.287 0.071 0.000 0.882 124 K CB 1.632 34.163 32.500 0.051 0.000 1.080 124 K HN 0.379 nan 8.250 nan 0.000 0.441 125 V N 2.091 122.074 119.914 0.114 0.000 2.915 125 V HA 0.115 4.235 4.120 -0.000 0.000 0.282 125 V C -1.632 174.511 176.094 0.081 0.000 1.445 125 V CA -0.820 61.525 62.300 0.075 0.000 0.953 125 V CB 1.869 33.688 31.823 -0.007 0.000 1.140 125 V HN 0.952 nan 8.190 nan 0.000 0.440 126 E N 5.971 126.190 120.200 0.031 0.000 2.290 126 E HA 0.466 4.816 4.350 -0.000 0.000 0.277 126 E C -1.492 174.962 176.600 -0.243 0.000 1.035 126 E CA 0.063 56.310 56.400 -0.254 0.000 0.873 126 E CB 1.054 30.581 29.700 -0.288 0.000 1.029 126 E HN 0.678 nan 8.360 nan 0.000 0.419 127 L N 5.750 126.798 121.223 -0.291 0.000 2.359 127 L HA 0.385 4.725 4.340 -0.000 0.000 0.256 127 L C -1.719 174.955 176.870 -0.326 0.000 1.026 127 L CA -1.972 52.681 54.840 -0.311 0.000 0.828 127 L CB 2.783 44.664 42.059 -0.297 0.000 1.406 127 L HN 0.364 nan 8.230 nan 0.000 0.413 128 P HA -0.024 nan 4.420 nan 0.000 0.224 128 P C -1.026 176.109 177.300 -0.274 0.000 1.157 128 P CA 1.060 63.896 63.100 -0.440 0.000 0.799 128 P CB 0.411 31.624 31.700 -0.811 0.000 0.809 129 Y N -3.746 116.384 120.300 -0.283 0.000 2.687 129 Y HA 0.684 5.234 4.550 -0.000 0.000 0.338 129 Y C -0.661 175.154 175.900 -0.142 0.000 1.189 129 Y CA -1.437 56.558 58.100 -0.175 0.000 1.097 129 Y CB 0.243 38.592 38.460 -0.184 0.000 1.342 129 Y HN 0.054 nan 8.280 nan 0.000 0.461 130 G N -0.034 108.929 108.800 0.271 0.000 2.606 130 G HA2 0.896 4.856 3.960 -0.000 0.000 0.300 130 G HA3 0.896 4.856 3.960 -0.000 0.000 0.300 130 G C -2.041 173.047 174.900 0.313 0.000 1.360 130 G CA -0.535 44.756 45.100 0.318 0.000 0.783 130 G HN 1.757 nan 8.290 nan 0.000 0.484 131 A N -0.056 122.885 122.820 0.202 0.000 2.547 131 A HA 0.636 4.956 4.320 -0.000 0.000 0.300 131 A C -1.196 176.327 177.584 -0.101 0.000 1.061 131 A CA -0.668 51.362 52.037 -0.011 0.000 0.808 131 A CB 0.737 19.658 19.000 -0.132 0.000 1.304 131 A HN 0.778 nan 8.150 nan 0.000 0.393 132 H N 0.876 119.961 119.070 0.024 0.000 2.547 132 H HA 0.600 5.156 4.556 0.000 0.000 0.362 132 H C 1.324 176.656 175.328 0.006 0.000 1.181 132 H CA 1.470 57.535 56.048 0.028 0.000 1.376 132 H CB 1.540 31.346 29.762 0.073 0.000 1.488 132 H HN 1.849 nan 8.280 nan 0.000 0.583 133 G N 0.897 109.798 108.800 0.169 0.000 2.569 133 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.259 133 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.259 133 G C 0.509 175.454 174.900 0.075 0.000 1.263 133 G CA 0.630 45.785 45.100 0.092 0.000 0.928 133 G HN 0.673 nan 8.290 nan 0.000 0.572 134 Y N 1.545 121.978 120.300 0.221 0.000 2.483 134 Y HA -0.027 4.523 4.550 0.000 0.000 0.291 134 Y C 3.255 179.359 175.900 0.339 0.000 1.143 134 Y CA 1.662 59.974 58.100 0.353 0.000 1.289 134 Y CB -0.227 38.355 38.460 0.202 0.000 0.983 134 Y HN 0.404 nan 8.280 nan 0.000 0.556 135 S N -0.149 115.712 115.700 0.268 0.000 2.387 135 S HA -0.265 4.205 4.470 -0.000 0.000 0.230 135 S C 2.461 176.991 174.600 -0.117 0.000 1.035 135 S CA 1.285 59.541 58.200 0.094 0.000 1.014 135 S CB -1.023 62.167 63.200 -0.016 0.000 0.836 135 S HN 0.689 nan 8.310 nan 0.000 0.466 136 G N 1.059 109.575 108.800 -0.474 0.000 2.433 136 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.216 136 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.216 136 G C 1.114 175.575 174.900 -0.731 0.000 1.186 136 G CA 0.741 45.050 45.100 -1.318 0.000 0.779 136 G HN 0.485 nan 8.290 nan 0.000 0.543 137 F N 0.114 119.847 119.950 -0.362 0.000 2.063 137 F HA -0.224 4.303 4.527 0.000 0.000 0.298 137 F C 2.543 178.225 175.800 -0.196 0.000 1.105 137 F CA 1.783 59.622 58.000 -0.269 0.000 1.215 137 F CB -0.679 38.083 39.000 -0.397 0.000 0.972 137 F HN 0.143 nan 8.300 nan 0.000 0.483 138 Y N -0.708 119.673 120.300 0.135 0.000 2.373 138 Y HA -0.138 4.412 4.550 0.000 0.000 0.293 138 Y C 2.614 178.540 175.900 0.042 0.000 1.129 138 Y CA 1.392 59.539 58.100 0.077 0.000 1.226 138 Y CB -0.873 37.610 38.460 0.040 0.000 1.000 138 Y HN 0.198 nan 8.280 nan 0.000 0.549 139 T N -4.399 110.247 114.554 0.154 0.000 3.056 139 T HA -0.025 4.325 4.350 -0.000 0.000 0.243 139 T C 1.690 176.510 174.700 0.199 0.000 0.995 139 T CA 0.094 62.272 62.100 0.131 0.000 1.091 139 T CB -0.721 68.191 68.868 0.075 0.000 0.990 139 T HN -0.002 nan 8.240 nan 0.000 0.464 140 F N 3.719 123.676 119.950 0.011 0.000 2.127 140 F HA -0.227 4.300 4.527 0.000 0.000 0.299 140 F C 2.872 178.676 175.800 0.006 0.000 1.068 140 F CA 1.293 59.293 58.000 0.000 0.000 1.263 140 F CB -1.415 37.574 39.000 -0.019 0.000 1.016 140 F HN 0.452 nan 8.300 nan 0.000 0.491 141 S N 0.385 116.208 115.700 0.204 0.000 2.343 141 S HA -0.215 4.255 4.470 -0.000 0.000 0.219 141 S C 2.162 176.816 174.600 0.089 0.000 1.033 141 S CA 1.465 59.733 58.200 0.114 0.000 1.014 141 S CB -1.174 62.081 63.200 0.092 0.000 0.915 141 S HN 0.412 nan 8.310 nan 0.000 0.435 142 L N 1.016 122.297 121.223 0.098 0.000 2.137 142 L HA -0.146 4.194 4.340 -0.000 0.000 0.213 142 L C 2.580 179.477 176.870 0.045 0.000 1.085 142 L CA 1.192 56.084 54.840 0.087 0.000 0.760 142 L CB -0.846 41.287 42.059 0.124 0.000 0.893 142 L HN 0.284 nan 8.230 nan 0.000 0.434 143 L N -0.973 120.230 121.223 -0.032 0.000 2.044 143 L HA -0.155 4.185 4.340 -0.000 0.000 0.205 143 L C 2.269 179.105 176.870 -0.056 0.000 1.075 143 L CA 0.970 55.661 54.840 -0.248 0.000 0.747 143 L CB -0.662 40.897 42.059 -0.832 0.000 0.903 143 L HN 0.185 nan 8.230 nan 0.000 0.435 144 D N -1.077 119.357 120.400 0.056 0.000 2.158 144 D HA -0.228 4.412 4.640 -0.000 0.000 0.197 144 D C 1.927 178.316 176.300 0.148 0.000 0.995 144 D CA 1.323 55.407 54.000 0.140 0.000 0.846 144 D CB -0.151 40.694 40.800 0.075 0.000 0.941 144 D HN 0.332 nan 8.370 nan 0.000 0.456 145 H N 0.745 119.783 119.070 -0.054 0.000 2.300 145 H HA -0.044 4.512 4.556 -0.000 0.000 0.302 145 H C 1.807 177.068 175.328 -0.113 0.000 1.049 145 H CA 1.834 57.783 56.048 -0.163 0.000 1.254 145 H CB -0.676 28.847 29.762 -0.398 0.000 1.396 145 H HN 0.272 nan 8.280 nan 0.000 0.518 146 H N -1.730 117.364 119.070 0.041 0.000 2.524 146 H HA -0.025 4.531 4.556 -0.000 0.000 0.282 146 H C 0.140 175.488 175.328 0.034 0.000 1.016 146 H CA 0.291 56.296 56.048 -0.071 0.000 1.270 146 H CB -0.222 29.455 29.762 -0.142 0.000 1.394 146 H HN 0.270 nan 8.280 nan 0.000 0.568 147 Y N 2.577 122.930 120.300 0.088 0.000 2.712 147 Y HA 0.016 4.566 4.550 -0.000 0.000 0.333 147 Y C -0.151 175.810 175.900 0.101 0.000 1.225 147 Y CA -0.242 57.911 58.100 0.090 0.000 1.499 147 Y CB 0.298 38.847 38.460 0.149 0.000 1.288 147 Y HN 0.027 nan 8.280 nan 0.000 0.575 148 R N 6.567 126.636 120.500 -0.717 0.000 2.621 148 R HA 0.240 4.580 4.340 -0.000 0.000 0.284 148 R C -2.312 173.467 176.300 -0.868 0.000 0.998 148 R CA -2.374 53.427 56.100 -0.498 0.000 0.895 148 R CB 1.253 31.421 30.300 -0.219 0.000 1.195 148 R HN 0.411 nan 8.270 nan 0.000 0.450 149 P HA -0.144 nan 4.420 nan 0.000 0.218 149 P C 0.652 177.873 177.300 -0.131 0.000 1.149 149 P CA 1.153 64.157 63.100 -0.160 0.000 0.817 149 P CB 0.297 32.023 31.700 0.043 0.000 0.785 150 D N -1.406 118.914 120.400 -0.133 0.000 2.347 150 D HA -0.072 4.568 4.640 -0.000 0.000 0.215 150 D C 0.559 176.807 176.300 -0.087 0.000 0.976 150 D CA 0.186 54.138 54.000 -0.080 0.000 0.884 150 D CB -0.549 40.216 40.800 -0.057 0.000 0.915 150 D HN 0.164 nan 8.370 nan 0.000 0.526 151 M N 2.144 121.657 119.600 -0.145 0.000 2.219 151 M HA -0.049 4.431 4.480 -0.000 0.000 0.340 151 M C 1.170 177.441 176.300 -0.048 0.000 1.135 151 M CA 0.437 55.673 55.300 -0.106 0.000 0.976 151 M CB 0.391 32.906 32.600 -0.141 0.000 1.713 151 M HN 0.026 nan 8.290 nan 0.000 0.457 152 T N -0.441 114.094 114.554 -0.032 0.000 2.698 152 T HA 0.122 4.472 4.350 -0.000 0.000 0.295 152 T C 1.101 175.804 174.700 0.005 0.000 1.007 152 T CA -0.181 61.913 62.100 -0.010 0.000 0.980 152 T CB 0.608 69.469 68.868 -0.012 0.000 1.036 152 T HN 0.712 nan 8.240 nan 0.000 0.526 153 T N 0.222 114.786 114.554 0.016 0.000 2.737 153 T HA -0.072 4.278 4.350 -0.000 0.000 0.265 153 T C 1.836 176.555 174.700 0.031 0.000 1.038 153 T CA 1.600 63.719 62.100 0.032 0.000 1.144 153 T CB -0.520 68.366 68.868 0.030 0.000 0.866 153 T HN 0.856 nan 8.240 nan 0.000 0.434 154 E N 1.854 122.063 120.200 0.016 0.000 2.038 154 E HA -0.193 4.157 4.350 -0.000 0.000 0.195 154 E C 2.054 178.660 176.600 0.009 0.000 1.000 154 E CA 1.689 58.096 56.400 0.011 0.000 0.803 154 E CB -0.357 29.340 29.700 -0.005 0.000 0.750 154 E HN 0.561 nan 8.360 nan 0.000 0.448 155 E N -0.228 119.969 120.200 -0.005 0.000 2.108 155 E HA -0.262 4.088 4.350 -0.000 0.000 0.203 155 E C 2.117 178.719 176.600 0.003 0.000 1.022 155 E CA 1.175 57.564 56.400 -0.018 0.000 0.823 155 E CB -0.600 29.077 29.700 -0.038 0.000 0.744 155 E HN 0.520 nan 8.360 nan 0.000 0.456 156 G N 1.523 110.338 108.800 0.025 0.000 2.459 156 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.217 156 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.217 156 G C 1.624 176.572 174.900 0.080 0.000 1.183 156 G CA 0.868 46.004 45.100 0.059 0.000 0.776 156 G HN 0.092 nan 8.290 nan 0.000 0.552 157 L N 0.459 121.738 121.223 0.092 0.000 2.013 157 L HA -0.130 4.210 4.340 -0.000 0.000 0.212 157 L C 2.665 179.625 176.870 0.149 0.000 1.073 157 L CA 1.535 56.466 54.840 0.153 0.000 0.753 157 L CB -0.568 41.577 42.059 0.144 0.000 0.890 157 L HN 0.118 nan 8.230 nan 0.000 0.432 158 D N -0.028 120.415 120.400 0.071 0.000 2.106 158 D HA -0.196 4.444 4.640 -0.000 0.000 0.191 158 D C 1.997 178.327 176.300 0.050 0.000 0.997 158 D CA 1.094 55.118 54.000 0.041 0.000 0.834 158 D CB -0.359 40.433 40.800 -0.013 0.000 0.956 158 D HN 0.080 nan 8.370 nan 0.000 0.448 159 L N 1.407 122.651 121.223 0.035 0.000 1.933 159 L HA -0.164 4.176 4.340 -0.000 0.000 0.220 159 L C 2.390 179.302 176.870 0.071 0.000 1.078 159 L CA 1.599 56.463 54.840 0.039 0.000 0.773 159 L CB -1.448 40.640 42.059 0.049 0.000 0.890 159 L HN 0.187 nan 8.230 nan 0.000 0.434 160 L N -0.177 121.093 121.223 0.079 0.000 2.054 160 L HA -0.368 3.972 4.340 -0.000 0.000 0.220 160 L C 2.695 179.626 176.870 0.102 0.000 1.081 160 L CA 2.649 57.532 54.840 0.072 0.000 0.780 160 L CB -0.532 41.570 42.059 0.072 0.000 0.893 160 L HN 0.555 nan 8.230 nan 0.000 0.438 161 K N -0.448 120.073 120.400 0.202 0.000 2.074 161 K HA -0.275 4.045 4.320 -0.000 0.000 0.209 161 K C 2.109 178.817 176.600 0.180 0.000 1.048 161 K CA 2.102 58.581 56.287 0.320 0.000 0.926 161 K CB -0.360 32.353 32.500 0.355 0.000 0.713 161 K HN 0.372 nan 8.250 nan 0.000 0.444 162 L N 1.107 122.401 121.223 0.118 0.000 2.046 162 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 162 L C 2.078 179.003 176.870 0.092 0.000 1.077 162 L CA 1.650 56.546 54.840 0.092 0.000 0.747 162 L CB -0.660 41.440 42.059 0.068 0.000 0.896 162 L HN 0.383 nan 8.230 nan 0.000 0.432 163 C N -1.837 117.512 119.300 0.081 0.000 2.413 163 C HA -0.153 4.307 4.460 -0.000 0.000 0.276 163 C C 2.683 177.700 174.990 0.045 0.000 1.248 163 C CA 0.851 59.906 59.018 0.062 0.000 1.742 163 C CB -1.029 26.734 27.740 0.038 0.000 2.017 163 C HN 0.486 nan 8.230 nan 0.000 0.481 164 V N 0.687 120.632 119.914 0.052 0.000 2.220 164 V HA -0.323 3.797 4.120 -0.000 0.000 0.246 164 V C 2.443 178.612 176.094 0.125 0.000 1.049 164 V CA 2.267 64.609 62.300 0.069 0.000 1.003 164 V CB -1.149 30.725 31.823 0.085 0.000 0.634 164 V HN 0.573 nan 8.190 nan 0.000 0.444 165 Q N -0.373 119.503 119.800 0.127 0.000 2.242 165 Q HA -0.340 4.000 4.340 -0.000 0.000 0.211 165 Q C 2.204 178.261 176.000 0.095 0.000 0.992 165 Q CA 2.323 58.194 55.803 0.112 0.000 0.889 165 Q CB -0.254 28.541 28.738 0.095 0.000 0.913 165 Q HN 0.750 nan 8.270 nan 0.000 0.422 166 E N 0.714 120.964 120.200 0.083 0.000 2.028 166 E HA -0.117 4.233 4.350 -0.000 0.000 0.190 166 E C 1.729 178.346 176.600 0.027 0.000 0.984 166 E CA 0.786 57.227 56.400 0.070 0.000 0.800 166 E CB -0.244 29.508 29.700 0.086 0.000 0.758 166 E HN 0.300 nan 8.360 nan 0.000 0.448 167 L N 0.957 122.169 121.223 -0.020 0.000 2.081 167 L HA -0.235 4.105 4.340 -0.000 0.000 0.212 167 L C 2.432 179.323 176.870 0.034 0.000 1.080 167 L CA 1.821 56.554 54.840 -0.177 0.000 0.754 167 L CB -0.455 41.404 42.059 -0.335 0.000 0.893 167 L HN 0.256 nan 8.230 nan 0.000 0.433 168 E N -0.130 120.222 120.200 0.253 0.000 2.028 168 E HA -0.272 4.078 4.350 -0.000 0.000 0.191 168 E C 2.099 178.751 176.600 0.087 0.000 0.988 168 E CA 1.224 57.776 56.400 0.252 0.000 0.799 168 E CB -0.154 29.631 29.700 0.142 0.000 0.755 168 E HN 0.255 nan 8.360 nan 0.000 0.447 169 K N 1.042 121.477 120.400 0.059 0.000 2.113 169 K HA -0.141 4.179 4.320 -0.000 0.000 0.208 169 K C 1.715 178.333 176.600 0.029 0.000 1.047 169 K CA 1.380 57.690 56.287 0.038 0.000 0.928 169 K CB 0.236 32.765 32.500 0.049 0.000 0.716 169 K HN -0.090 nan 8.250 nan 0.000 0.446 170 R N -0.816 119.688 120.500 0.006 0.000 2.476 170 R HA 0.246 4.586 4.340 -0.000 0.000 0.276 170 R C 0.065 176.323 176.300 -0.070 0.000 0.941 170 R CA -0.059 56.056 56.100 0.025 0.000 1.088 170 R CB 0.322 30.706 30.300 0.141 0.000 1.216 170 R HN 0.249 nan 8.270 nan 0.000 0.533 171 M N 1.635 121.112 119.600 -0.204 0.000 2.188 171 M HA 0.212 4.692 4.480 -0.000 0.000 0.357 171 M C -1.458 174.814 176.300 -0.046 0.000 1.204 171 M CA -1.703 53.441 55.300 -0.259 0.000 1.095 171 M CB 1.739 34.123 32.600 -0.359 0.000 1.604 171 M HN -0.262 nan 8.290 nan 0.000 0.464 172 P HA -0.058 nan 4.420 nan 0.000 0.215 172 P C 0.036 177.341 177.300 0.008 0.000 1.157 172 P CA 1.126 64.224 63.100 -0.003 0.000 0.863 172 P CB 0.167 31.859 31.700 -0.012 0.000 0.787 173 M N 0.051 119.665 119.600 0.024 0.000 2.240 173 M HA 0.122 4.602 4.480 -0.000 0.000 0.333 173 M C 0.195 176.563 176.300 0.113 0.000 1.110 173 M CA -0.561 54.773 55.300 0.058 0.000 1.173 173 M CB -0.546 32.095 32.600 0.067 0.000 1.458 173 M HN -0.155 nan 8.290 nan 0.000 0.458 174 D N 2.091 122.515 120.400 0.040 0.000 2.412 174 D HA 0.268 4.908 4.640 -0.000 0.000 0.224 174 D C 0.114 176.386 176.300 -0.047 0.000 1.093 174 D CA -0.443 53.503 54.000 -0.090 0.000 0.850 174 D CB 0.151 40.886 40.800 -0.108 0.000 1.046 174 D HN 0.394 nan 8.370 nan 0.000 0.507 175 F N 1.574 121.498 119.950 -0.043 0.000 2.797 175 F HA 0.346 4.873 4.527 0.000 0.000 0.302 175 F C 1.053 176.834 175.800 -0.031 0.000 1.130 175 F CA -0.756 57.221 58.000 -0.037 0.000 1.387 175 F CB -0.268 38.704 39.000 -0.046 0.000 1.107 175 F HN 0.094 nan 8.300 nan 0.000 0.577 176 K N 1.057 121.271 120.400 -0.309 0.000 3.069 176 K HA -0.143 4.177 4.320 -0.000 0.000 0.267 176 K C 0.800 177.318 176.600 -0.137 0.000 1.082 176 K CA 0.776 56.947 56.287 -0.193 0.000 0.782 176 K CB -1.973 30.485 32.500 -0.070 0.000 1.230 176 K HN 1.078 nan 8.250 nan 0.000 0.488 177 G N -1.965 106.708 108.800 -0.212 0.000 2.660 177 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.215 177 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.215 177 G C -0.449 174.515 174.900 0.107 0.000 1.345 177 G CA -0.181 44.906 45.100 -0.023 0.000 0.877 177 G HN 0.959 nan 8.290 nan 0.000 0.549 178 V N -2.617 117.310 119.914 0.022 0.000 3.049 178 V HA 0.798 4.918 4.120 -0.000 0.000 0.309 178 V C 0.159 176.200 176.094 -0.088 0.000 1.148 178 V CA -1.161 61.114 62.300 -0.042 0.000 0.990 178 V CB 1.968 33.717 31.823 -0.125 0.000 1.039 178 V HN 1.034 nan 8.190 nan 0.000 0.430 179 I N 2.644 123.174 120.570 -0.067 0.000 2.336 179 I HA 0.641 4.811 4.170 -0.000 0.000 0.292 179 I C -0.513 175.562 176.117 -0.070 0.000 0.991 179 I CA -0.831 60.444 61.300 -0.042 0.000 1.227 179 I CB 1.893 39.880 38.000 -0.022 0.000 1.366 179 I HN 0.544 nan 8.210 nan 0.000 0.466 180 V N 5.246 125.134 119.914 -0.042 0.000 2.715 180 V HA 0.608 4.728 4.120 -0.000 0.000 0.310 180 V C -0.290 175.822 176.094 0.030 0.000 1.054 180 V CA -0.914 61.369 62.300 -0.029 0.000 0.928 180 V CB 1.876 33.669 31.823 -0.051 0.000 1.007 180 V HN 0.652 nan 8.190 nan 0.000 0.437 181 K N 3.007 123.426 120.400 0.033 0.000 2.527 181 K HA 0.713 5.033 4.320 -0.000 0.000 0.260 181 K C -1.711 174.923 176.600 0.058 0.000 0.937 181 K CA -0.675 55.640 56.287 0.046 0.000 0.826 181 K CB 2.929 35.451 32.500 0.036 0.000 1.359 181 K HN 0.598 nan 8.250 nan 0.000 0.434 182 I N 1.987 122.593 120.570 0.061 0.000 2.465 182 I HA 0.373 4.543 4.170 -0.000 0.000 0.291 182 I C -0.599 175.560 176.117 0.069 0.000 1.014 182 I CA -1.309 60.031 61.300 0.067 0.000 1.093 182 I CB 1.950 39.985 38.000 0.059 0.000 1.267 182 I HN 0.130 nan 8.210 nan 0.000 0.431 183 V N 5.418 125.386 119.914 0.090 0.000 2.417 183 V HA 0.514 4.634 4.120 -0.000 0.000 0.291 183 V C -0.456 175.702 176.094 0.106 0.000 1.024 183 V CA -0.323 62.047 62.300 0.116 0.000 0.861 183 V CB 1.518 33.436 31.823 0.158 0.000 0.985 183 V HN 0.910 nan 8.190 nan 0.000 0.436 184 D N 3.878 124.294 120.400 0.026 0.000 2.759 184 D HA 0.197 4.837 4.640 -0.000 0.000 0.321 184 D C 0.518 176.479 176.300 -0.565 0.000 1.267 184 D CA -0.711 53.160 54.000 -0.216 0.000 0.933 184 D CB 1.519 42.229 40.800 -0.150 0.000 1.431 184 D HN 0.281 nan 8.370 nan 0.000 0.504 185 K N -0.388 119.349 120.400 -1.106 0.000 2.366 185 K HA -0.135 4.185 4.320 -0.000 0.000 0.202 185 K C 0.750 177.167 176.600 -0.304 0.000 1.045 185 K CA 1.698 57.421 56.287 -0.939 0.000 0.934 185 K CB -0.281 31.823 32.500 -0.660 0.000 0.746 185 K HN 0.181 nan 8.250 nan 0.000 0.470 186 D N -0.211 120.096 120.400 -0.155 0.000 2.346 186 D HA 0.188 4.828 4.640 -0.000 0.000 0.206 186 D C 0.916 177.269 176.300 0.088 0.000 1.001 186 D CA 1.087 55.083 54.000 -0.006 0.000 0.871 186 D CB 0.716 41.496 40.800 -0.033 0.000 0.943 186 D HN 0.416 nan 8.370 nan 0.000 0.518 187 G N -0.027 108.862 108.800 0.149 0.000 2.341 187 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.196 187 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.196 187 G C -0.858 174.086 174.900 0.072 0.000 1.231 187 G CA -0.505 44.673 45.100 0.131 0.000 1.155 187 G HN 0.101 nan 8.290 nan 0.000 0.529 188 I N 1.511 122.096 120.570 0.025 0.000 2.460 188 I HA 0.748 4.918 4.170 -0.000 0.000 0.298 188 I C 0.539 176.669 176.117 0.021 0.000 0.989 188 I CA -0.818 60.502 61.300 0.033 0.000 1.173 188 I CB 2.031 40.051 38.000 0.033 0.000 1.338 188 I HN 0.922 nan 8.210 nan 0.000 0.456 189 R N 4.061 124.578 120.500 0.029 0.000 2.739 189 R HA 0.504 4.844 4.340 -0.000 0.000 0.271 189 R C -1.604 174.717 176.300 0.034 0.000 1.010 189 R CA -1.003 55.112 56.100 0.025 0.000 0.897 189 R CB 1.834 32.147 30.300 0.021 0.000 1.236 189 R HN 0.608 nan 8.270 nan 0.000 0.466 190 Q N 1.789 121.610 119.800 0.034 0.000 2.322 190 Q HA 0.258 4.598 4.340 -0.000 0.000 0.265 190 Q C -0.459 175.574 176.000 0.055 0.000 0.985 190 Q CA -0.768 55.061 55.803 0.043 0.000 0.849 190 Q CB 2.097 30.857 28.738 0.037 0.000 1.274 190 Q HN 0.622 nan 8.270 nan 0.000 0.449 191 V N 5.266 125.227 119.914 0.077 0.000 3.366 191 V HA -0.138 3.982 4.120 -0.000 0.000 0.325 191 V C 1.497 177.660 176.094 0.116 0.000 1.168 191 V CA 1.088 63.451 62.300 0.104 0.000 1.348 191 V CB -1.433 30.492 31.823 0.170 0.000 1.069 191 V HN 0.896 nan 8.190 nan 0.000 0.416 192 D N 1.559 122.007 120.400 0.080 0.000 2.407 192 D HA -0.355 4.285 4.640 -0.000 0.000 0.197 192 D C 1.493 177.843 176.300 0.082 0.000 1.024 192 D CA 1.989 56.033 54.000 0.073 0.000 0.924 192 D CB -0.114 40.713 40.800 0.046 0.000 0.888 192 D HN 0.576 nan 8.370 nan 0.000 0.456 193 D N -0.775 119.665 120.400 0.067 0.000 2.311 193 D HA -0.200 4.440 4.640 -0.000 0.000 0.212 193 D C 1.355 177.680 176.300 0.041 0.000 0.972 193 D CA 0.261 54.280 54.000 0.033 0.000 0.887 193 D CB -0.788 40.007 40.800 -0.008 0.000 0.915 193 D HN 0.204 nan 8.370 nan 0.000 0.497 194 F N 0.460 120.416 119.950 0.010 0.000 2.706 194 F HA -0.018 4.509 4.527 -0.000 0.000 0.295 194 F C 1.978 177.784 175.800 0.010 0.000 1.228 194 F CA 0.542 58.549 58.000 0.013 0.000 1.474 194 F CB 0.020 39.032 39.000 0.020 0.000 1.120 194 F HN 0.029 nan 8.300 nan 0.000 0.605 195 Q N -0.050 119.846 119.800 0.159 0.000 2.287 195 Q HA 0.238 4.578 4.340 -0.000 0.000 0.201 195 Q C 2.050 178.075 176.000 0.042 0.000 0.946 195 Q CA 1.401 57.267 55.803 0.105 0.000 0.868 195 Q CB -0.326 28.454 28.738 0.070 0.000 0.967 195 Q HN 0.185 nan 8.270 nan 0.000 0.516 196 A N 0.179 123.004 122.820 0.007 0.000 2.208 196 A HA 0.073 4.393 4.320 -0.000 0.000 0.209 196 A C 0.941 178.482 177.584 -0.071 0.000 1.161 196 A CA 0.237 52.260 52.037 -0.024 0.000 0.782 196 A CB -0.103 18.884 19.000 -0.022 0.000 0.816 196 A HN 0.409 nan 8.150 nan 0.000 0.477 197 Q N 0.000 119.723 119.800 -0.128 0.000 2.315 197 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 197 Q CA 0.000 55.631 55.803 -0.287 0.000 1.022 197 Q CB 0.000 28.477 28.738 -0.435 0.000 1.108 197 Q HN 0.000 nan 8.270 nan 0.000 0.481