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 2zkq_1_e DATA FIRST_RESID 9 DATA SEQUENCE SLKDEVLKIV PVQKQTRAGQ RTRFKAFVAI GDHNGHVGLG VKCSKEVATA DATA SEQUENCE IRGAIILAKL SIVPVXRGYW GNKIGKPHTV PCKVTGRSGS VPVRLIPAPR DATA SEQUENCE GTGIVSAPVP KKLLMMAGID DCYTSARGCT ATLGNFAKAT FDAISKTYS 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 9 S HA 0.000 nan 4.470 nan 0.000 0.327 9 S C 0.000 174.613 174.600 0.022 0.000 1.055 9 S CA 0.000 58.208 58.200 0.013 0.000 1.107 9 S CB 0.000 63.203 63.200 0.005 0.000 0.593 10 L N 2.226 123.460 121.223 0.017 0.000 2.417 10 L HA 0.510 4.850 4.340 -0.000 0.000 0.268 10 L C -0.150 176.738 176.870 0.030 0.000 1.158 10 L CA -0.374 54.482 54.840 0.027 0.000 0.819 10 L CB 0.439 42.509 42.059 0.019 0.000 1.112 10 L HN 0.406 nan 8.230 nan 0.000 0.458 11 K N 2.241 122.667 120.400 0.043 0.000 2.259 11 K HA 0.361 4.681 4.320 -0.000 0.000 0.252 11 K C -1.106 175.519 176.600 0.041 0.000 0.936 11 K CA -0.682 55.628 56.287 0.039 0.000 0.810 11 K CB 2.079 34.607 32.500 0.046 0.000 1.143 11 K HN 0.573 nan 8.250 nan 0.000 0.427 12 D N 1.401 121.822 120.400 0.034 0.000 2.391 12 D HA 0.285 4.925 4.640 -0.000 0.000 0.245 12 D C -0.529 175.794 176.300 0.038 0.000 1.069 12 D CA -0.522 53.499 54.000 0.037 0.000 0.831 12 D CB 1.792 42.609 40.800 0.029 0.000 1.204 12 D HN 0.107 nan 8.370 nan 0.000 0.503 13 E N 1.143 121.370 120.200 0.046 0.000 2.212 13 E HA 0.364 4.714 4.350 -0.000 0.000 0.268 13 E C -0.502 176.131 176.600 0.054 0.000 0.902 13 E CA -1.102 55.325 56.400 0.045 0.000 0.779 13 E CB 2.793 32.520 29.700 0.046 0.000 1.172 13 E HN 0.252 nan 8.360 nan 0.000 0.409 14 V N 4.605 124.550 119.914 0.051 0.000 2.334 14 V HA 0.025 4.145 4.120 -0.000 0.000 0.267 14 V C 1.260 177.400 176.094 0.077 0.000 1.040 14 V CA -0.153 62.188 62.300 0.069 0.000 0.866 14 V CB 0.465 32.322 31.823 0.057 0.000 1.019 14 V HN 0.561 nan 8.190 nan 0.000 0.468 15 L N 3.436 124.724 121.223 0.107 0.000 1.994 15 L HA 0.100 4.440 4.340 -0.000 0.000 0.208 15 L C 1.034 177.942 176.870 0.065 0.000 1.071 15 L CA 1.694 56.576 54.840 0.069 0.000 0.745 15 L CB -0.446 41.648 42.059 0.059 0.000 0.892 15 L HN 0.678 nan 8.230 nan 0.000 0.431 16 K N -0.932 119.575 120.400 0.179 0.000 2.639 16 K HA 0.505 4.825 4.320 -0.000 0.000 0.279 16 K C -1.856 174.923 176.600 0.298 0.000 0.976 16 K CA -0.601 55.792 56.287 0.177 0.000 0.861 16 K CB 1.502 34.052 32.500 0.082 0.000 1.436 16 K HN 0.054 nan 8.250 nan 0.000 0.400 17 I N 0.749 121.439 120.570 0.201 0.000 2.533 17 I HA 0.693 4.863 4.170 -0.000 0.000 0.290 17 I C -0.752 175.481 176.117 0.193 0.000 1.056 17 I CA -0.998 60.418 61.300 0.193 0.000 1.057 17 I CB 1.851 39.933 38.000 0.136 0.000 1.240 17 I HN 0.340 nan 8.210 nan 0.000 0.423 18 V N 2.508 122.541 119.914 0.199 0.000 2.914 18 V HA 0.673 4.793 4.120 -0.000 0.000 0.314 18 V C -2.256 173.911 176.094 0.121 0.000 1.084 18 V CA -1.523 60.868 62.300 0.152 0.000 0.963 18 V CB 1.558 33.454 31.823 0.121 0.000 1.025 18 V HN 0.660 nan 8.190 nan 0.000 0.432 19 P HA 0.054 nan 4.420 nan 0.000 0.225 19 P C 0.541 177.584 177.300 -0.430 0.000 1.156 19 P CA 0.360 63.331 63.100 -0.215 0.000 0.787 19 P CB -0.101 31.581 31.700 -0.030 0.000 0.802 20 V N 0.411 120.201 119.914 -0.206 0.000 3.500 20 V HA -0.261 3.859 4.120 -0.000 0.000 0.319 20 V C 0.527 176.500 176.094 -0.202 0.000 1.846 20 V CA 1.188 63.390 62.300 -0.163 0.000 1.869 20 V CB -1.222 30.527 31.823 -0.123 0.000 1.291 20 V HN 0.335 nan 8.190 nan 0.000 0.431 21 Q N 3.284 123.008 119.800 -0.126 0.000 2.378 21 Q HA 0.781 5.121 4.340 -0.000 0.000 0.276 21 Q C -0.330 175.624 176.000 -0.076 0.000 1.083 21 Q CA -1.042 54.695 55.803 -0.110 0.000 0.856 21 Q CB 2.587 31.278 28.738 -0.078 0.000 1.383 21 Q HN 0.695 nan 8.270 nan 0.000 0.458 22 K N 1.566 121.928 120.400 -0.063 0.000 2.601 22 K HA 0.181 4.501 4.320 -0.000 0.000 0.249 22 K C -1.559 175.021 176.600 -0.034 0.000 0.966 22 K CA -0.539 55.721 56.287 -0.044 0.000 0.827 22 K CB 1.333 33.808 32.500 -0.043 0.000 1.178 22 K HN 0.493 nan 8.250 nan 0.000 0.437 23 Q N 1.520 121.304 119.800 -0.026 0.000 2.293 23 Q HA 0.427 4.767 4.340 -0.000 0.000 0.251 23 Q C -0.495 175.495 176.000 -0.017 0.000 0.930 23 Q CA -0.292 55.499 55.803 -0.020 0.000 0.893 23 Q CB 1.978 30.707 28.738 -0.016 0.000 1.215 23 Q HN 0.400 nan 8.270 nan 0.000 0.425 24 T N 0.106 114.652 114.554 -0.014 0.000 2.865 24 T HA 0.451 4.801 4.350 -0.000 0.000 0.294 24 T C 0.396 175.090 174.700 -0.009 0.000 1.119 24 T CA -0.714 61.379 62.100 -0.011 0.000 1.007 24 T CB 1.544 70.406 68.868 -0.011 0.000 1.225 24 T HN 0.700 nan 8.240 nan 0.000 0.515 25 R N 1.365 121.861 120.500 -0.007 0.000 2.096 25 R HA 0.124 4.464 4.340 -0.000 0.000 0.235 25 R C 2.321 178.618 176.300 -0.005 0.000 1.127 25 R CA 2.373 58.469 56.100 -0.005 0.000 0.968 25 R CB -0.901 29.396 30.300 -0.004 0.000 0.861 25 R HN 0.655 nan 8.270 nan 0.000 0.440 26 A N -1.084 121.733 122.820 -0.005 0.000 1.902 26 A HA 0.224 4.544 4.320 -0.000 0.000 0.217 26 A C 1.067 178.648 177.584 -0.004 0.000 1.181 26 A CA 1.576 53.611 52.037 -0.004 0.000 0.623 26 A CB -0.500 18.497 19.000 -0.004 0.000 0.818 26 A HN 0.536 nan 8.150 nan 0.000 0.443 27 G N -1.943 106.853 108.800 -0.007 0.000 2.315 27 G HA2 0.429 4.389 3.960 -0.000 0.000 0.294 27 G HA3 0.429 4.389 3.960 -0.000 0.000 0.294 27 G C -1.424 173.469 174.900 -0.011 0.000 1.300 27 G CA -0.188 44.908 45.100 -0.007 0.000 0.843 27 G HN 0.598 nan 8.290 nan 0.000 0.527 28 Q N 0.195 119.987 119.800 -0.013 0.000 2.288 28 Q HA 0.438 4.778 4.340 -0.000 0.000 0.254 28 Q C -0.332 175.653 176.000 -0.025 0.000 0.932 28 Q CA -0.304 55.486 55.803 -0.022 0.000 0.902 28 Q CB 2.062 30.784 28.738 -0.025 0.000 1.203 28 Q HN 0.643 nan 8.270 nan 0.000 0.415 29 R N 2.385 122.864 120.500 -0.034 0.000 2.288 29 R HA 0.279 4.619 4.340 -0.000 0.000 0.326 29 R C -0.722 175.538 176.300 -0.068 0.000 0.959 29 R CA -0.121 55.957 56.100 -0.036 0.000 0.834 29 R CB 0.855 31.138 30.300 -0.029 0.000 1.157 29 R HN 0.887 nan 8.270 nan 0.000 0.470 30 T N 2.000 116.505 114.554 -0.082 0.000 2.922 30 T HA 0.557 4.907 4.350 -0.000 0.000 0.285 30 T C 0.006 174.581 174.700 -0.209 0.000 1.005 30 T CA -0.785 61.203 62.100 -0.187 0.000 1.061 30 T CB 1.270 70.003 68.868 -0.225 0.000 1.007 30 T HN 0.789 nan 8.240 nan 0.000 0.502 31 R N 0.412 120.681 120.500 -0.385 0.000 2.781 31 R HA 0.735 5.075 4.340 -0.000 0.000 0.269 31 R C -1.859 174.106 176.300 -0.559 0.000 1.025 31 R CA -1.096 54.843 56.100 -0.268 0.000 0.914 31 R CB 1.107 31.347 30.300 -0.100 0.000 1.236 31 R HN 0.500 nan 8.270 nan 0.000 0.465 32 F N 0.101 120.037 119.950 -0.023 0.000 2.532 32 F HA 0.550 5.077 4.527 -0.000 0.000 0.321 32 F C -0.010 175.761 175.800 -0.048 0.000 1.089 32 F CA -0.771 57.215 58.000 -0.024 0.000 0.926 32 F CB 2.460 41.450 39.000 -0.017 0.000 1.168 32 F HN 0.449 nan 8.300 nan 0.000 0.459 33 K N 1.793 122.252 120.400 0.099 0.000 2.324 33 K HA 0.899 5.219 4.320 -0.000 0.000 0.253 33 K C -1.619 174.960 176.600 -0.035 0.000 0.932 33 K CA -0.626 55.638 56.287 -0.038 0.000 0.799 33 K CB 1.746 34.173 32.500 -0.122 0.000 1.154 33 K HN 0.778 nan 8.250 nan 0.000 0.425 34 A N 3.760 126.487 122.820 -0.156 0.000 2.393 34 A HA 0.677 4.997 4.320 -0.000 0.000 0.306 34 A C -1.655 175.776 177.584 -0.255 0.000 1.050 34 A CA -0.684 51.306 52.037 -0.079 0.000 0.724 34 A CB 0.567 19.563 19.000 -0.006 0.000 1.248 34 A HN 0.588 nan 8.150 nan 0.000 0.424 35 F N 1.398 121.361 119.950 0.021 0.000 2.420 35 F HA 0.605 5.132 4.527 -0.000 0.000 0.342 35 F C 0.126 175.934 175.800 0.014 0.000 1.113 35 F CA -0.434 57.573 58.000 0.013 0.000 1.059 35 F CB 2.208 41.217 39.000 0.014 0.000 1.128 35 F HN 0.288 nan 8.300 nan 0.000 0.475 36 V N 2.507 122.511 119.914 0.151 0.000 2.709 36 V HA 0.805 4.925 4.120 -0.000 0.000 0.308 36 V C -0.591 175.563 176.094 0.099 0.000 1.062 36 V CA -1.018 61.343 62.300 0.103 0.000 0.901 36 V CB 1.768 33.622 31.823 0.052 0.000 1.003 36 V HN 0.881 nan 8.190 nan 0.000 0.425 37 A N 5.103 127.977 122.820 0.090 0.000 2.318 37 A HA 0.951 5.271 4.320 -0.000 0.000 0.324 37 A C -1.149 176.476 177.584 0.069 0.000 1.170 37 A CA -0.386 51.702 52.037 0.085 0.000 0.810 37 A CB 0.815 19.864 19.000 0.083 0.000 1.198 37 A HN 0.643 nan 8.150 nan 0.000 0.484 38 I N 1.421 122.032 120.570 0.069 0.000 2.498 38 I HA 0.701 4.871 4.170 -0.000 0.000 0.290 38 I C 0.502 176.660 176.117 0.068 0.000 1.032 38 I CA -0.102 61.234 61.300 0.059 0.000 1.073 38 I CB 2.193 40.221 38.000 0.047 0.000 1.251 38 I HN 0.813 nan 8.210 nan 0.000 0.426 39 G N 3.159 112.001 108.800 0.070 0.000 2.718 39 G HA2 0.269 4.229 3.960 -0.000 0.000 0.295 39 G HA3 0.269 4.229 3.960 -0.000 0.000 0.295 39 G C -0.275 174.681 174.900 0.094 0.000 1.421 39 G CA -0.344 44.806 45.100 0.082 0.000 0.902 39 G HN 0.505 nan 8.290 nan 0.000 0.501 40 D N -0.235 120.233 120.400 0.114 0.000 2.249 40 D HA -0.067 4.573 4.640 -0.000 0.000 0.205 40 D C 1.065 177.475 176.300 0.184 0.000 0.962 40 D CA 0.705 54.781 54.000 0.127 0.000 0.860 40 D CB 0.089 40.982 40.800 0.155 0.000 0.955 40 D HN 0.716 nan 8.370 nan 0.000 0.505 41 H N -0.467 118.625 119.070 0.035 0.000 3.022 41 H HA -0.173 4.383 4.556 -0.000 0.000 0.258 41 H C -0.139 175.188 175.328 -0.002 0.000 1.212 41 H CA 1.044 57.100 56.048 0.013 0.000 1.126 41 H CB -1.726 28.048 29.762 0.020 0.000 1.267 41 H HN 0.273 nan 8.280 nan 0.000 0.345 42 N N 0.077 118.812 118.700 0.059 0.000 2.238 42 N HA 0.264 5.004 4.740 -0.000 0.000 0.235 42 N C 1.264 176.692 175.510 -0.135 0.000 1.209 42 N CA 0.533 53.589 53.050 0.010 0.000 0.879 42 N CB 0.765 39.302 38.487 0.082 0.000 1.136 42 N HN 0.674 nan 8.380 nan 0.000 0.517 43 G N -0.056 108.627 108.800 -0.196 0.000 2.144 43 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.218 43 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.218 43 G C -0.872 173.800 174.900 -0.379 0.000 0.988 43 G CA -0.326 44.587 45.100 -0.312 0.000 0.659 43 G HN 0.537 nan 8.290 nan 0.000 0.522 44 H N -0.340 118.684 119.070 -0.076 0.000 2.539 44 H HA 0.649 5.205 4.556 -0.000 0.000 0.332 44 H C -0.533 174.777 175.328 -0.029 0.000 1.031 44 H CA -0.292 55.727 56.048 -0.048 0.000 1.206 44 H CB 2.051 31.799 29.762 -0.023 0.000 1.446 44 H HN 0.159 nan 8.280 nan 0.000 0.496 45 V N 1.760 121.732 119.914 0.095 0.000 2.925 45 V HA 0.703 4.823 4.120 -0.000 0.000 0.311 45 V C 0.250 176.415 176.094 0.118 0.000 1.104 45 V CA -0.923 61.425 62.300 0.079 0.000 0.954 45 V CB 2.537 34.383 31.823 0.038 0.000 1.022 45 V HN 0.914 nan 8.190 nan 0.000 0.427 46 G N 2.002 110.876 108.800 0.124 0.000 2.701 46 G HA2 0.664 4.624 3.960 -0.000 0.000 0.300 46 G HA3 0.664 4.624 3.960 -0.000 0.000 0.300 46 G C -2.156 172.823 174.900 0.131 0.000 1.410 46 G CA -0.553 44.631 45.100 0.140 0.000 1.014 46 G HN 0.607 nan 8.290 nan 0.000 0.509 47 L N 1.834 123.138 121.223 0.134 0.000 2.346 47 L HA 0.931 5.271 4.340 -0.000 0.000 0.276 47 L C 0.220 177.096 176.870 0.010 0.000 1.006 47 L CA -0.303 54.584 54.840 0.077 0.000 0.817 47 L CB 2.109 44.194 42.059 0.044 0.000 1.272 47 L HN 0.774 nan 8.230 nan 0.000 0.421 48 G N 3.170 111.982 108.800 0.021 0.000 2.682 48 G HA2 0.576 4.536 3.960 -0.000 0.000 0.300 48 G HA3 0.576 4.536 3.960 -0.000 0.000 0.300 48 G C -2.161 172.703 174.900 -0.060 0.000 1.391 48 G CA -0.523 44.562 45.100 -0.026 0.000 0.990 48 G HN 0.631 nan 8.290 nan 0.000 0.501 49 V N 1.878 121.712 119.914 -0.134 0.000 2.482 49 V HA 0.818 4.938 4.120 -0.000 0.000 0.295 49 V C -0.702 175.262 176.094 -0.216 0.000 1.026 49 V CA -0.800 61.329 62.300 -0.285 0.000 0.856 49 V CB 1.304 32.870 31.823 -0.429 0.000 1.001 49 V HN 0.783 nan 8.190 nan 0.000 0.424 50 K N 5.514 125.800 120.400 -0.191 0.000 2.422 50 K HA 0.757 5.077 4.320 -0.000 0.000 0.251 50 K C -1.371 175.166 176.600 -0.105 0.000 0.933 50 K CA -0.453 55.762 56.287 -0.120 0.000 0.798 50 K CB 1.992 34.449 32.500 -0.071 0.000 1.238 50 K HN 0.749 nan 8.250 nan 0.000 0.428 51 C N 1.296 120.552 119.300 -0.073 0.000 2.470 51 C HA 0.829 5.289 4.460 -0.000 0.000 0.341 51 C C -0.634 174.357 174.990 0.001 0.000 1.190 51 C CA -0.356 58.641 59.018 -0.035 0.000 1.904 51 C CB 1.471 29.183 27.740 -0.047 0.000 2.354 51 C HN 0.878 nan 8.230 nan 0.000 0.509 52 S N -0.013 115.718 115.700 0.051 0.000 2.615 52 S HA 0.265 4.735 4.470 -0.000 0.000 0.268 52 S C 0.313 174.994 174.600 0.134 0.000 1.146 52 S CA -0.620 57.617 58.200 0.060 0.000 0.818 52 S CB 1.387 64.611 63.200 0.039 0.000 1.111 52 S HN 0.743 nan 8.310 nan 0.000 0.465 53 K N 0.919 121.385 120.400 0.110 0.000 2.097 53 K HA 0.050 4.370 4.320 -0.000 0.000 0.206 53 K C -0.060 176.681 176.600 0.236 0.000 1.049 53 K CA 1.473 57.855 56.287 0.158 0.000 0.933 53 K CB -0.094 32.458 32.500 0.087 0.000 0.717 53 K HN 0.687 nan 8.250 nan 0.000 0.442 54 E N -0.280 119.978 120.200 0.097 0.000 2.202 54 E HA 0.120 4.470 4.350 -0.000 0.000 0.272 54 E C 1.087 177.616 176.600 -0.118 0.000 0.951 54 E CA -0.548 55.826 56.400 -0.042 0.000 0.813 54 E CB 2.155 31.824 29.700 -0.051 0.000 1.151 54 E HN -0.263 nan 8.360 nan 0.000 0.398 55 V N 2.026 121.710 119.914 -0.383 0.000 2.295 55 V HA -0.289 3.831 4.120 -0.000 0.000 0.246 55 V C 1.997 178.007 176.094 -0.140 0.000 1.049 55 V CA 2.507 64.606 62.300 -0.335 0.000 1.024 55 V CB -0.675 30.870 31.823 -0.462 0.000 0.648 55 V HN 0.866 nan 8.190 nan 0.000 0.447 56 A N -0.572 122.172 122.820 -0.127 0.000 1.902 56 A HA -0.270 4.050 4.320 -0.000 0.000 0.217 56 A C 2.483 180.039 177.584 -0.047 0.000 1.181 56 A CA 2.597 54.590 52.037 -0.073 0.000 0.623 56 A CB -1.062 17.900 19.000 -0.064 0.000 0.818 56 A HN 0.478 nan 8.150 nan 0.000 0.443 57 T N -0.625 113.904 114.554 -0.042 0.000 2.788 57 T HA -0.036 4.314 4.350 -0.000 0.000 0.268 57 T C 1.945 176.635 174.700 -0.015 0.000 1.044 57 T CA 2.032 64.118 62.100 -0.022 0.000 1.139 57 T CB -0.466 68.394 68.868 -0.013 0.000 0.867 57 T HN 0.552 nan 8.240 nan 0.000 0.454 58 A N 1.713 124.527 122.820 -0.009 0.000 1.877 58 A HA 0.038 4.358 4.320 -0.000 0.000 0.216 58 A C 2.364 179.937 177.584 -0.018 0.000 1.186 58 A CA 1.407 53.442 52.037 -0.003 0.000 0.620 58 A CB -0.844 18.176 19.000 0.033 0.000 0.822 58 A HN 0.544 nan 8.150 nan 0.000 0.443 59 I N -0.101 120.458 120.570 -0.018 0.000 2.226 59 I HA -0.198 3.972 4.170 -0.000 0.000 0.245 59 I C 2.423 178.532 176.117 -0.013 0.000 1.100 59 I CA 1.823 63.115 61.300 -0.013 0.000 1.374 59 I CB -0.778 37.217 38.000 -0.010 0.000 1.057 59 I HN 0.458 nan 8.210 nan 0.000 0.413 60 R N 0.417 120.907 120.500 -0.016 0.000 2.073 60 R HA -0.139 4.201 4.340 -0.000 0.000 0.234 60 R C 2.313 178.605 176.300 -0.014 0.000 1.134 60 R CA 1.686 57.779 56.100 -0.013 0.000 0.952 60 R CB -0.649 29.642 30.300 -0.014 0.000 0.850 60 R HN 0.439 nan 8.270 nan 0.000 0.433 61 G N -0.078 108.711 108.800 -0.018 0.000 2.422 61 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.218 61 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.218 61 G C 1.496 176.380 174.900 -0.027 0.000 1.146 61 G CA 0.775 45.862 45.100 -0.021 0.000 0.769 61 G HN 0.494 nan 8.290 nan 0.000 0.547 62 A N 0.744 123.545 122.820 -0.032 0.000 1.877 62 A HA 0.026 4.346 4.320 -0.000 0.000 0.216 62 A C 2.366 179.940 177.584 -0.017 0.000 1.186 62 A CA 1.393 53.407 52.037 -0.039 0.000 0.620 62 A CB -0.429 18.545 19.000 -0.043 0.000 0.822 62 A HN 0.415 nan 8.150 nan 0.000 0.443 63 I N -0.745 119.822 120.570 -0.005 0.000 2.226 63 I HA -0.209 3.961 4.170 -0.000 0.000 0.245 63 I C 2.290 178.408 176.117 0.002 0.000 1.100 63 I CA 1.514 62.817 61.300 0.006 0.000 1.374 63 I CB -0.051 37.954 38.000 0.007 0.000 1.057 63 I HN 0.466 nan 8.210 nan 0.000 0.413 64 I N 0.135 120.702 120.570 -0.005 0.000 2.226 64 I HA -0.304 3.866 4.170 -0.000 0.000 0.245 64 I C 2.296 178.410 176.117 -0.005 0.000 1.100 64 I CA 1.314 62.611 61.300 -0.005 0.000 1.374 64 I CB 0.017 38.012 38.000 -0.008 0.000 1.057 64 I HN 0.323 nan 8.210 nan 0.000 0.413 65 L N 1.091 122.306 121.223 -0.012 0.000 2.046 65 L HA -0.134 4.206 4.340 -0.000 0.000 0.208 65 L C 2.505 179.372 176.870 -0.006 0.000 1.077 65 L CA 2.167 56.997 54.840 -0.017 0.000 0.747 65 L CB -0.865 41.173 42.059 -0.035 0.000 0.896 65 L HN 0.260 nan 8.230 nan 0.000 0.432 66 A N 0.418 123.239 122.820 0.002 0.000 1.902 66 A HA -0.257 4.063 4.320 -0.000 0.000 0.217 66 A C 2.244 179.849 177.584 0.033 0.000 1.181 66 A CA 2.050 54.101 52.037 0.023 0.000 0.623 66 A CB -0.683 18.339 19.000 0.036 0.000 0.818 66 A HN 0.667 nan 8.150 nan 0.000 0.443 67 K N 0.025 120.438 120.400 0.022 0.000 2.209 67 K HA -0.024 4.296 4.320 -0.000 0.000 0.204 67 K C 1.683 178.294 176.600 0.020 0.000 1.048 67 K CA 1.462 57.761 56.287 0.019 0.000 0.940 67 K CB -0.583 31.921 32.500 0.006 0.000 0.729 67 K HN 0.448 nan 8.250 nan 0.000 0.451 68 L N 1.001 122.234 121.223 0.017 0.000 2.083 68 L HA -0.055 4.285 4.340 -0.000 0.000 0.209 68 L C 1.419 178.311 176.870 0.036 0.000 1.083 68 L CA 0.638 55.489 54.840 0.017 0.000 0.752 68 L CB -0.243 41.821 42.059 0.008 0.000 0.899 68 L HN 0.164 nan 8.230 nan 0.000 0.433 69 S N -0.038 115.693 115.700 0.051 0.000 2.498 69 S HA 0.585 5.055 4.470 -0.000 0.000 0.324 69 S C -0.542 174.143 174.600 0.142 0.000 1.071 69 S CA -0.609 57.648 58.200 0.096 0.000 1.113 69 S CB 0.294 63.547 63.200 0.090 0.000 0.976 69 S HN 0.074 nan 8.310 nan 0.000 0.462 70 I N 4.193 124.843 120.570 0.134 0.000 2.646 70 I HA 0.561 4.731 4.170 -0.000 0.000 0.299 70 I C -0.760 175.427 176.117 0.115 0.000 1.036 70 I CA -1.065 60.316 61.300 0.135 0.000 1.074 70 I CB 2.317 40.384 38.000 0.112 0.000 1.258 70 I HN 0.259 nan 8.210 nan 0.000 0.430 71 V N 5.772 125.723 119.914 0.063 0.000 2.604 71 V HA 0.426 4.546 4.120 -0.000 0.000 0.305 71 V C -2.351 173.697 176.094 -0.077 0.000 1.043 71 V CA -1.717 60.545 62.300 -0.063 0.000 0.888 71 V CB 2.151 33.822 31.823 -0.252 0.000 0.995 71 V HN 0.549 nan 8.190 nan 0.000 0.429 72 P HA 0.291 nan 4.420 nan 0.000 0.281 72 P C -0.468 176.681 177.300 -0.252 0.000 1.286 72 P CA 0.096 63.072 63.100 -0.206 0.000 0.772 72 P CB 1.268 32.865 31.700 -0.171 0.000 0.862 76 G N 2.405 110.897 108.800 -0.512 0.000 2.377 76 G HA2 0.278 4.238 3.960 -0.000 0.000 0.297 76 G HA3 0.278 4.238 3.960 -0.000 0.000 0.297 76 G C -2.330 172.276 174.900 -0.491 0.000 1.547 76 G CA -0.758 44.029 45.100 -0.521 0.000 0.833 76 G HN 0.275 nan 8.290 nan 0.000 0.583 77 Y N 1.364 121.533 120.300 -0.218 0.000 2.491 77 Y HA 0.595 5.145 4.550 -0.000 0.000 0.334 77 Y C -0.173 175.788 175.900 0.102 0.000 0.969 77 Y CA -0.459 57.615 58.100 -0.043 0.000 1.241 77 Y CB 0.941 39.394 38.460 -0.012 0.000 1.105 77 Y HN 0.700 nan 8.280 nan 0.000 0.503 78 W N 1.286 122.649 121.300 0.104 0.000 2.962 78 W HA 0.849 5.509 4.660 -0.000 0.000 0.341 78 W C -0.368 176.186 176.519 0.058 0.000 1.155 78 W CA -2.930 54.458 57.345 0.070 0.000 1.165 78 W CB 0.309 29.791 29.460 0.036 0.000 1.435 78 W HN 0.619 nan 8.180 nan 0.000 0.546 79 G N 1.541 110.464 108.800 0.205 0.000 2.507 79 G HA2 0.274 4.234 3.960 -0.000 0.000 0.271 79 G HA3 0.274 4.234 3.960 -0.000 0.000 0.271 79 G C 0.290 175.154 174.900 -0.062 0.000 1.189 79 G CA -0.535 44.608 45.100 0.071 0.000 0.859 79 G HN 0.889 nan 8.290 nan 0.000 0.542 80 N N -0.681 117.990 118.700 -0.049 0.000 2.716 80 N HA -0.178 4.562 4.740 -0.000 0.000 0.250 80 N C -0.000 175.409 175.510 -0.168 0.000 1.033 80 N CA 1.557 54.555 53.050 -0.086 0.000 0.727 80 N CB -0.749 37.688 38.487 -0.084 0.000 0.950 80 N HN 0.793 nan 8.380 nan 0.000 0.541 81 K N -0.661 119.642 120.400 -0.163 0.000 2.680 81 K HA 0.392 4.712 4.320 -0.000 0.000 0.295 81 K C -0.712 175.889 176.600 0.001 0.000 1.052 81 K CA -0.736 55.419 56.287 -0.221 0.000 0.863 81 K CB 1.208 33.265 32.500 -0.738 0.000 1.549 81 K HN 0.108 nan 8.250 nan 0.000 0.391 82 I N 1.637 122.276 120.570 0.116 0.000 2.396 82 I HA 0.295 4.465 4.170 -0.000 0.000 0.289 82 I C 0.152 176.466 176.117 0.327 0.000 1.056 82 I CA 0.233 61.642 61.300 0.182 0.000 1.365 82 I CB 0.575 38.657 38.000 0.136 0.000 1.407 82 I HN 0.659 nan 8.210 nan 0.000 0.509 83 G N 5.951 114.880 108.800 0.214 0.000 2.476 83 G HA2 0.345 4.305 3.960 -0.000 0.000 0.269 83 G HA3 0.345 4.305 3.960 -0.000 0.000 0.269 83 G C -0.733 174.150 174.900 -0.028 0.000 1.195 83 G CA -0.550 44.621 45.100 0.118 0.000 0.843 83 G HN 0.731 nan 8.290 nan 0.000 0.545 84 K N 2.296 122.578 120.400 -0.198 0.000 2.827 84 K HA 0.259 4.579 4.320 -0.000 0.000 0.186 84 K C -2.708 173.683 176.600 -0.348 0.000 1.093 84 K CA -1.277 54.886 56.287 -0.206 0.000 0.993 84 K CB 2.609 34.990 32.500 -0.199 0.000 1.199 84 K HN 0.305 nan 8.250 nan 0.000 0.598 85 P HA 0.156 nan 4.420 nan 0.000 0.283 85 P C -0.767 176.438 177.300 -0.158 0.000 1.412 85 P CA -0.078 62.731 63.100 -0.484 0.000 0.912 85 P CB 0.405 31.932 31.700 -0.288 0.000 1.132 86 H N -0.550 118.386 119.070 -0.225 0.000 3.612 86 H HA -0.177 4.379 4.556 -0.000 0.000 0.212 86 H C 0.791 176.045 175.328 -0.124 0.000 1.041 86 H CA 2.036 58.004 56.048 -0.134 0.000 1.205 86 H CB -2.149 27.577 29.762 -0.061 0.000 1.159 86 H HN 0.585 nan 8.280 nan 0.000 0.323 87 T N -4.305 110.218 114.554 -0.050 0.000 2.626 87 T HA 0.705 5.055 4.350 -0.000 0.000 0.279 87 T C -0.377 174.276 174.700 -0.077 0.000 0.983 87 T CA -0.327 61.748 62.100 -0.042 0.000 1.059 87 T CB 1.991 70.854 68.868 -0.008 0.000 1.396 87 T HN 0.159 nan 8.240 nan 0.000 0.519 88 V N 2.130 122.014 119.914 -0.050 0.000 2.667 88 V HA 0.523 4.643 4.120 -0.000 0.000 0.308 88 V C -1.593 174.482 176.094 -0.031 0.000 1.048 88 V CA -2.394 59.872 62.300 -0.057 0.000 0.928 88 V CB 1.941 33.736 31.823 -0.047 0.000 1.004 88 V HN 0.850 nan 8.190 nan 0.000 0.444 89 P HA 0.004 nan 4.420 nan 0.000 0.219 89 P C 0.265 177.573 177.300 0.014 0.000 1.146 89 P CA 0.893 63.992 63.100 -0.001 0.000 0.808 89 P CB 0.128 31.835 31.700 0.012 0.000 0.779 90 C N -2.568 116.739 119.300 0.011 0.000 3.293 90 C HA 0.428 4.888 4.460 -0.000 0.000 0.362 90 C C -0.455 174.547 174.990 0.019 0.000 1.539 90 C CA -0.993 58.037 59.018 0.020 0.000 1.201 90 C CB 1.643 29.400 27.740 0.027 0.000 1.770 90 C HN -0.026 nan 8.230 nan 0.000 0.440 91 K N 0.718 121.132 120.400 0.023 0.000 2.130 91 K HA 0.803 5.123 4.320 -0.000 0.000 0.268 91 K C -1.276 175.336 176.600 0.020 0.000 0.983 91 K CA -0.215 56.087 56.287 0.025 0.000 0.893 91 K CB 1.383 33.899 32.500 0.027 0.000 1.066 91 K HN 0.570 nan 8.250 nan 0.000 0.450 92 V N 2.402 122.327 119.914 0.018 0.000 3.147 92 V HA 0.607 4.727 4.120 -0.000 0.000 0.306 92 V C -1.670 174.430 176.094 0.010 0.000 1.209 92 V CA -0.281 62.026 62.300 0.012 0.000 1.023 92 V CB 2.496 34.321 31.823 0.004 0.000 1.059 92 V HN 1.041 nan 8.190 nan 0.000 0.435 93 T N 1.424 115.979 114.554 0.002 0.000 2.921 93 T HA 0.837 5.187 4.350 -0.000 0.000 0.297 93 T C -0.329 174.357 174.700 -0.024 0.000 1.013 93 T CA -0.069 62.027 62.100 -0.006 0.000 0.990 93 T CB 1.330 70.198 68.868 0.000 0.000 1.023 93 T HN 1.423 nan 8.240 nan 0.000 0.447 94 G N 2.436 111.203 108.800 -0.054 0.000 2.566 94 G HA2 0.674 4.634 3.960 -0.000 0.000 0.311 94 G HA3 0.674 4.634 3.960 -0.000 0.000 0.311 94 G C -0.740 174.100 174.900 -0.099 0.000 1.322 94 G CA -1.301 43.760 45.100 -0.064 0.000 0.969 94 G HN 1.004 nan 8.290 nan 0.000 0.490 95 R N 0.860 121.317 120.500 -0.071 0.000 2.360 95 R HA 0.677 5.017 4.340 -0.000 0.000 0.318 95 R C -1.101 175.158 176.300 -0.069 0.000 0.950 95 R CA -0.648 55.405 56.100 -0.078 0.000 0.837 95 R CB 1.670 31.943 30.300 -0.045 0.000 1.165 95 R HN 0.232 nan 8.270 nan 0.000 0.458 96 S N 2.357 118.000 115.700 -0.094 0.000 2.530 96 S HA 0.615 5.085 4.470 -0.000 0.000 0.322 96 S C 0.419 174.991 174.600 -0.047 0.000 1.085 96 S CA 0.130 58.293 58.200 -0.062 0.000 1.096 96 S CB 1.579 64.737 63.200 -0.070 0.000 0.988 96 S HN 1.053 nan 8.310 nan 0.000 0.466 97 G N 3.240 112.026 108.800 -0.023 0.000 2.566 97 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.280 97 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.280 97 G C 0.813 175.705 174.900 -0.014 0.000 1.225 97 G CA 0.188 45.280 45.100 -0.012 0.000 0.966 97 G HN 0.704 nan 8.290 nan 0.000 0.560 98 S N -0.379 115.318 115.700 -0.004 0.000 2.603 98 S HA 0.291 4.761 4.470 -0.000 0.000 0.220 98 S C 0.833 175.432 174.600 -0.001 0.000 0.967 98 S CA 0.791 58.992 58.200 0.001 0.000 0.920 98 S CB 0.131 63.338 63.200 0.011 0.000 0.773 98 S HN 0.783 nan 8.310 nan 0.000 0.529 99 V N 4.917 124.819 119.914 -0.020 0.000 2.364 99 V HA 0.330 4.450 4.120 -0.000 0.000 0.272 99 V C -2.328 173.696 176.094 -0.117 0.000 1.036 99 V CA -1.882 60.396 62.300 -0.037 0.000 0.880 99 V CB 1.027 32.810 31.823 -0.067 0.000 0.991 99 V HN 0.105 nan 8.190 nan 0.000 0.460 100 P HA 0.535 nan 4.420 nan 0.000 0.290 100 P C -1.142 176.035 177.300 -0.204 0.000 1.283 100 P CA -0.628 62.399 63.100 -0.122 0.000 0.869 100 P CB 2.648 34.327 31.700 -0.034 0.000 1.100 101 V N 2.285 122.049 119.914 -0.250 0.000 2.760 101 V HA 0.612 4.732 4.120 -0.000 0.000 0.309 101 V C -0.944 175.157 176.094 0.011 0.000 1.077 101 V CA -0.930 61.268 62.300 -0.170 0.000 0.910 101 V CB 2.057 33.573 31.823 -0.512 0.000 1.008 101 V HN 0.530 nan 8.190 nan 0.000 0.424 102 R N 5.596 126.172 120.500 0.126 0.000 2.561 102 R HA 0.729 5.069 4.340 -0.000 0.000 0.297 102 R C -1.978 174.382 176.300 0.101 0.000 0.969 102 R CA -0.694 55.456 56.100 0.083 0.000 0.879 102 R CB 1.776 32.121 30.300 0.076 0.000 1.178 102 R HN 0.792 nan 8.270 nan 0.000 0.445 103 L N 5.807 127.072 121.223 0.069 0.000 2.362 103 L HA 0.617 4.957 4.340 -0.000 0.000 0.275 103 L C -0.529 176.381 176.870 0.066 0.000 0.998 103 L CA -0.904 53.977 54.840 0.069 0.000 0.820 103 L CB 2.100 44.184 42.059 0.043 0.000 1.270 103 L HN 0.613 nan 8.230 nan 0.000 0.415 104 I N 3.914 124.540 120.570 0.093 0.000 2.647 104 I HA 0.533 4.703 4.170 -0.000 0.000 0.295 104 I C -2.514 173.675 176.117 0.119 0.000 1.078 104 I CA -2.126 59.233 61.300 0.098 0.000 1.048 104 I CB 3.532 41.596 38.000 0.107 0.000 1.239 104 I HN 0.328 nan 8.210 nan 0.000 0.421 105 P HA 0.412 nan 4.420 nan 0.000 0.274 105 P C -1.484 175.903 177.300 0.146 0.000 1.231 105 P CA -0.255 62.895 63.100 0.082 0.000 0.790 105 P CB 1.123 32.851 31.700 0.046 0.000 0.951 106 A N 2.383 125.279 122.820 0.128 0.000 2.587 106 A HA 0.768 5.088 4.320 -0.000 0.000 0.293 106 A C -2.824 174.822 177.584 0.103 0.000 1.087 106 A CA -1.567 50.587 52.037 0.195 0.000 0.692 106 A CB 0.836 20.019 19.000 0.305 0.000 1.291 106 A HN 0.302 nan 8.150 nan 0.000 0.407 107 P HA 0.354 nan 4.420 nan 0.000 0.276 107 P C -0.658 176.662 177.300 0.034 0.000 1.252 107 P CA -0.360 62.780 63.100 0.066 0.000 0.802 107 P CB 0.465 32.204 31.700 0.065 0.000 1.035 108 R N -0.110 120.397 120.500 0.011 0.000 2.679 108 R HA 0.361 4.701 4.340 -0.000 0.000 0.268 108 R C 1.369 177.648 176.300 -0.035 0.000 1.044 108 R CA 1.048 57.124 56.100 -0.040 0.000 1.105 108 R CB -0.584 29.689 30.300 -0.045 0.000 0.989 108 R HN 0.877 nan 8.270 nan 0.000 0.447 109 G N 0.768 109.527 108.800 -0.068 0.000 2.234 109 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.235 109 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.235 109 G C 0.993 175.868 174.900 -0.041 0.000 0.997 109 G CA 0.383 45.455 45.100 -0.046 0.000 0.623 109 G HN 0.598 nan 8.290 nan 0.000 0.514 110 T N 0.657 115.180 114.554 -0.050 0.000 2.737 110 T HA 0.379 4.729 4.350 -0.000 0.000 0.265 110 T C 1.888 176.499 174.700 -0.148 0.000 1.038 110 T CA 2.426 64.474 62.100 -0.087 0.000 1.144 110 T CB -0.545 68.220 68.868 -0.171 0.000 0.866 110 T HN 2.288 nan 8.240 nan 0.000 0.434 111 G N 1.316 110.028 108.800 -0.147 0.000 2.710 111 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.668 111 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.668 111 G C -0.437 174.357 174.900 -0.175 0.000 1.320 111 G CA -0.474 44.548 45.100 -0.128 0.000 0.860 111 G HN 0.862 nan 8.290 nan 0.000 0.538 112 I N -1.991 118.504 120.570 -0.125 0.000 2.287 112 I HA 0.667 4.837 4.170 -0.000 0.000 0.290 112 I C 0.411 176.446 176.117 -0.137 0.000 1.069 112 I CA -1.073 60.148 61.300 -0.131 0.000 1.237 112 I CB 1.422 39.378 38.000 -0.074 0.000 1.418 112 I HN 0.566 nan 8.210 nan 0.000 0.481 113 V N 7.377 127.168 119.914 -0.204 0.000 2.334 113 V HA 0.678 4.798 4.120 -0.000 0.000 0.267 113 V C 0.019 176.066 176.094 -0.079 0.000 1.040 113 V CA 0.595 62.812 62.300 -0.139 0.000 0.866 113 V CB 0.459 32.189 31.823 -0.154 0.000 1.019 113 V HN 1.034 nan 8.190 nan 0.000 0.468 114 S N 5.184 120.845 115.700 -0.065 0.000 2.595 114 S HA 0.832 5.302 4.470 -0.000 0.000 0.270 114 S C -0.281 174.265 174.600 -0.090 0.000 1.145 114 S CA -0.291 57.869 58.200 -0.066 0.000 0.825 114 S CB 1.174 64.337 63.200 -0.061 0.000 1.107 114 S HN 1.573 nan 8.310 nan 0.000 0.461 115 A N 1.209 123.946 122.820 -0.138 0.000 2.262 115 A HA 0.809 5.129 4.320 -0.000 0.000 0.273 115 A C -2.394 175.102 177.584 -0.147 0.000 1.202 115 A CA -1.277 50.669 52.037 -0.152 0.000 0.811 115 A CB -1.304 17.564 19.000 -0.221 0.000 1.159 115 A HN 0.663 nan 8.150 nan 0.000 0.505 116 P HA 0.265 nan 4.420 nan 0.000 0.296 116 P C 1.257 178.466 177.300 -0.150 0.000 1.295 116 P CA 0.850 63.880 63.100 -0.117 0.000 0.754 116 P CB 0.285 31.924 31.700 -0.100 0.000 1.311 117 V N -1.389 118.450 119.914 -0.126 0.000 0.665 117 V HA -0.254 3.866 4.120 -0.000 0.000 0.092 117 V C -1.260 174.803 176.094 -0.053 0.000 1.146 117 V CA 3.156 65.383 62.300 -0.120 0.000 3.179 117 V CB -2.629 29.098 31.823 -0.160 0.000 0.385 117 V HN 0.586 nan 8.190 nan 0.000 0.368 118 P HA -0.130 nan 4.420 nan 0.000 0.218 118 P C 1.515 178.817 177.300 0.005 0.000 1.149 118 P CA 2.588 65.713 63.100 0.041 0.000 0.817 118 P CB -0.250 31.505 31.700 0.092 0.000 0.785 119 K N 0.965 121.338 120.400 -0.045 0.000 2.002 119 K HA -0.155 4.165 4.320 -0.000 0.000 0.209 119 K C 2.069 178.661 176.600 -0.013 0.000 1.048 119 K CA 1.619 57.885 56.287 -0.035 0.000 0.930 119 K CB -0.209 32.261 32.500 -0.050 0.000 0.714 119 K HN -0.078 nan 8.250 nan 0.000 0.438 120 K N 0.445 120.837 120.400 -0.013 0.000 2.063 120 K HA -0.170 4.150 4.320 -0.000 0.000 0.208 120 K C 2.158 178.773 176.600 0.026 0.000 1.048 120 K CA 1.361 57.652 56.287 0.007 0.000 0.928 120 K CB -0.221 32.282 32.500 0.004 0.000 0.713 120 K HN 0.110 nan 8.250 nan 0.000 0.442 121 L N 1.316 122.562 121.223 0.038 0.000 2.027 121 L HA -0.134 4.206 4.340 -0.000 0.000 0.206 121 L C 1.898 178.789 176.870 0.034 0.000 1.074 121 L CA 1.511 56.389 54.840 0.063 0.000 0.745 121 L CB -0.266 41.855 42.059 0.103 0.000 0.898 121 L HN 0.134 nan 8.230 nan 0.000 0.433 122 L N -0.896 120.337 121.223 0.017 0.000 2.083 122 L HA -0.233 4.107 4.340 -0.000 0.000 0.209 122 L C 2.672 179.523 176.870 -0.032 0.000 1.083 122 L CA 1.768 56.600 54.840 -0.013 0.000 0.752 122 L CB -0.648 41.402 42.059 -0.016 0.000 0.899 122 L HN 0.490 nan 8.230 nan 0.000 0.433 123 M N -1.295 118.299 119.600 -0.011 0.000 2.099 123 M HA -0.204 4.276 4.480 -0.000 0.000 0.262 123 M C 2.240 178.537 176.300 -0.006 0.000 1.067 123 M CA 1.904 57.204 55.300 -0.000 0.000 1.124 123 M CB -0.527 32.093 32.600 0.032 0.000 1.353 123 M HN 0.113 nan 8.290 nan 0.000 0.410 124 M N 0.981 120.590 119.600 0.016 0.000 2.296 124 M HA -0.015 4.465 4.480 -0.000 0.000 0.265 124 M C 2.496 178.780 176.300 -0.026 0.000 1.064 124 M CA 1.393 56.711 55.300 0.030 0.000 1.109 124 M CB -0.658 31.972 32.600 0.052 0.000 1.396 124 M HN 0.596 nan 8.290 nan 0.000 0.430 125 A N 0.237 123.024 122.820 -0.056 0.000 2.019 125 A HA 0.078 4.398 4.320 -0.000 0.000 0.219 125 A C 1.928 179.392 177.584 -0.200 0.000 1.164 125 A CA 1.635 53.612 52.037 -0.101 0.000 0.644 125 A CB -0.848 18.095 19.000 -0.095 0.000 0.805 125 A HN 0.665 nan 8.150 nan 0.000 0.449 126 G N -1.914 106.707 108.800 -0.300 0.000 2.163 126 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.213 126 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.213 126 G C 0.186 174.837 174.900 -0.415 0.000 0.991 126 G CA 0.078 44.798 45.100 -0.633 0.000 0.653 126 G HN 0.703 nan 8.290 nan 0.000 0.518 127 I N 1.184 121.624 120.570 -0.217 0.000 2.352 127 I HA 0.370 4.540 4.170 -0.000 0.000 0.290 127 I C 0.742 176.829 176.117 -0.049 0.000 1.036 127 I CA -0.615 60.611 61.300 -0.123 0.000 1.336 127 I CB 0.788 38.728 38.000 -0.099 0.000 1.407 127 I HN 0.011 nan 8.210 nan 0.000 0.497 128 D N 4.941 125.366 120.400 0.041 0.000 2.240 128 D HA 0.074 4.714 4.640 -0.000 0.000 0.206 128 D C -0.483 175.806 176.300 -0.018 0.000 0.963 128 D CA 1.071 55.114 54.000 0.071 0.000 0.863 128 D CB 0.310 41.218 40.800 0.179 0.000 0.973 128 D HN 0.475 nan 8.370 nan 0.000 0.501 129 D N 0.015 120.399 120.400 -0.027 0.000 2.575 129 D HA 0.309 4.949 4.640 -0.000 0.000 0.250 129 D C -0.718 175.515 176.300 -0.112 0.000 1.279 129 D CA -0.184 53.759 54.000 -0.096 0.000 0.925 129 D CB 1.779 42.538 40.800 -0.069 0.000 1.261 129 D HN -0.036 nan 8.370 nan 0.000 0.567 130 C N 1.665 120.840 119.300 -0.208 0.000 3.285 130 C HA 0.435 4.895 4.460 -0.000 0.000 0.325 130 C C -1.338 173.459 174.990 -0.322 0.000 1.304 130 C CA -0.806 58.117 59.018 -0.158 0.000 1.319 130 C CB 1.256 28.959 27.740 -0.060 0.000 1.640 130 C HN 0.550 nan 8.230 nan 0.000 0.477 131 Y N 0.584 120.887 120.300 0.005 0.000 2.352 131 Y HA 0.630 5.180 4.550 -0.000 0.000 0.339 131 Y C 0.654 176.564 175.900 0.016 0.000 0.992 131 Y CA -0.069 58.035 58.100 0.007 0.000 1.100 131 Y CB 2.048 40.512 38.460 0.006 0.000 1.192 131 Y HN 0.646 nan 8.280 nan 0.000 0.458 132 T N 1.789 116.429 114.554 0.143 0.000 2.907 132 T HA 0.766 5.116 4.350 -0.000 0.000 0.290 132 T C -1.275 173.491 174.700 0.110 0.000 1.066 132 T CA -0.724 61.443 62.100 0.112 0.000 1.012 132 T CB 0.947 69.858 68.868 0.072 0.000 1.184 132 T HN 0.638 nan 8.240 nan 0.000 0.522 133 S N 1.033 116.809 115.700 0.127 0.000 2.626 133 S HA 0.721 5.191 4.470 -0.000 0.000 0.275 133 S C -0.596 174.117 174.600 0.188 0.000 1.175 133 S CA -0.799 57.468 58.200 0.111 0.000 0.982 133 S CB 0.943 64.199 63.200 0.093 0.000 1.093 133 S HN 1.049 nan 8.310 nan 0.000 0.472 134 A N 2.433 125.338 122.820 0.142 0.000 2.340 134 A HA 0.922 5.242 4.320 -0.000 0.000 0.268 134 A C 0.264 177.984 177.584 0.226 0.000 1.100 134 A CA -0.347 51.882 52.037 0.321 0.000 0.803 134 A CB 0.737 19.747 19.000 0.016 0.000 1.043 134 A HN 0.985 nan 8.150 nan 0.000 0.488 135 R N -0.046 120.605 120.500 0.251 0.000 2.781 135 R HA 0.658 4.998 4.340 -0.000 0.000 0.268 135 R C 0.054 176.414 176.300 0.101 0.000 1.047 135 R CA 0.726 56.901 56.100 0.126 0.000 0.925 135 R CB 0.941 31.293 30.300 0.087 0.000 1.246 135 R HN 2.448 nan 8.270 nan 0.000 0.456 136 G N -0.083 108.752 108.800 0.059 0.000 2.728 136 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.294 136 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.294 136 G C 0.845 175.771 174.900 0.043 0.000 1.342 136 G CA -0.297 44.827 45.100 0.040 0.000 0.866 136 G HN 0.988 nan 8.290 nan 0.000 0.534 137 C N -0.493 118.825 119.300 0.030 0.000 2.429 137 C HA 0.330 4.790 4.460 -0.000 0.000 0.277 137 C C 1.916 176.928 174.990 0.037 0.000 1.262 137 C CA 2.590 61.625 59.018 0.028 0.000 1.733 137 C CB -1.619 26.133 27.740 0.019 0.000 2.010 137 C HN 1.713 nan 8.230 nan 0.000 0.483 138 T N -1.878 112.704 114.554 0.047 0.000 2.792 138 T HA 0.669 5.019 4.350 -0.000 0.000 0.280 138 T C 0.447 175.208 174.700 0.102 0.000 0.990 138 T CA 0.084 62.219 62.100 0.058 0.000 0.960 138 T CB 1.690 70.585 68.868 0.044 0.000 0.939 138 T HN 0.340 nan 8.240 nan 0.000 0.439 139 A N 2.732 125.606 122.820 0.091 0.000 2.066 139 A HA 0.183 4.503 4.320 -0.000 0.000 0.218 139 A C 1.399 179.045 177.584 0.104 0.000 1.157 139 A CA 0.272 52.367 52.037 0.096 0.000 0.670 139 A CB -1.021 18.000 19.000 0.034 0.000 0.804 139 A HN 0.883 nan 8.150 nan 0.000 0.453 140 T N 1.912 116.518 114.554 0.086 0.000 2.591 140 T HA 0.046 4.396 4.350 -0.000 0.000 0.245 140 T C 1.422 176.180 174.700 0.095 0.000 1.031 140 T CA 0.823 62.964 62.100 0.069 0.000 1.187 140 T CB 0.002 68.906 68.868 0.061 0.000 1.014 140 T HN 0.507 nan 8.240 nan 0.000 0.488 141 L N 3.740 124.981 121.223 0.031 0.000 2.046 141 L HA 0.169 4.509 4.340 -0.000 0.000 0.208 141 L C 2.463 179.339 176.870 0.010 0.000 1.077 141 L CA 1.954 56.789 54.840 -0.007 0.000 0.747 141 L CB -1.466 40.510 42.059 -0.137 0.000 0.896 141 L HN 0.609 nan 8.230 nan 0.000 0.432 142 G N -0.060 108.750 108.800 0.017 0.000 2.421 142 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.216 142 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.216 142 G C 1.400 176.349 174.900 0.082 0.000 1.171 142 G CA 0.931 46.074 45.100 0.071 0.000 0.775 142 G HN 0.491 nan 8.290 nan 0.000 0.543 143 N N -0.067 118.678 118.700 0.075 0.000 2.244 143 N HA -0.043 4.697 4.740 -0.000 0.000 0.183 143 N C 1.702 177.230 175.510 0.029 0.000 1.016 143 N CA 0.449 53.526 53.050 0.045 0.000 0.866 143 N CB -0.425 38.081 38.487 0.031 0.000 0.980 143 N HN 0.328 nan 8.380 nan 0.000 0.430 144 F N 1.628 121.575 119.950 -0.005 0.000 2.146 144 F HA -0.024 4.503 4.527 -0.000 0.000 0.298 144 F C 2.184 177.987 175.800 0.006 0.000 1.096 144 F CA 1.029 59.027 58.000 -0.004 0.000 1.275 144 F CB -0.326 38.660 39.000 -0.022 0.000 1.008 144 F HN 0.025 nan 8.300 nan 0.000 0.480 145 A N 0.147 123.116 122.820 0.248 0.000 1.902 145 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 145 A C 2.277 179.939 177.584 0.130 0.000 1.181 145 A CA 1.504 53.651 52.037 0.183 0.000 0.623 145 A CB -0.543 18.507 19.000 0.083 0.000 0.818 145 A HN 0.207 nan 8.150 nan 0.000 0.443 146 K N -0.029 120.413 120.400 0.070 0.000 2.057 146 K HA -0.067 4.253 4.320 -0.000 0.000 0.207 146 K C 2.249 178.891 176.600 0.070 0.000 1.049 146 K CA 1.364 57.684 56.287 0.055 0.000 0.931 146 K CB -0.825 31.686 32.500 0.018 0.000 0.714 146 K HN 0.464 nan 8.250 nan 0.000 0.440 147 A N 1.308 124.097 122.820 -0.051 0.000 1.902 147 A HA -0.169 4.151 4.320 -0.000 0.000 0.217 147 A C 2.378 179.912 177.584 -0.083 0.000 1.181 147 A CA 2.558 54.512 52.037 -0.139 0.000 0.623 147 A CB -1.078 17.685 19.000 -0.396 0.000 0.818 147 A HN 0.526 nan 8.150 nan 0.000 0.443 148 T N -3.070 111.468 114.554 -0.026 0.000 2.746 148 T HA -0.193 4.157 4.350 -0.000 0.000 0.267 148 T C 1.747 176.504 174.700 0.096 0.000 1.039 148 T CA 1.534 63.678 62.100 0.072 0.000 1.142 148 T CB -0.604 68.386 68.868 0.204 0.000 0.866 148 T HN 0.309 nan 8.240 nan 0.000 0.444 149 F N 2.792 122.740 119.950 -0.002 0.000 2.095 149 F HA -0.071 4.456 4.527 -0.000 0.000 0.298 149 F C 2.174 177.962 175.800 -0.020 0.000 1.104 149 F CA 1.883 59.881 58.000 -0.003 0.000 1.232 149 F CB -0.573 38.434 39.000 0.012 0.000 0.987 149 F HN 0.116 nan 8.300 nan 0.000 0.475 150 D N 0.144 120.642 120.400 0.164 0.000 2.117 150 D HA -0.175 4.465 4.640 -0.000 0.000 0.197 150 D C 2.226 178.502 176.300 -0.040 0.000 0.987 150 D CA 1.390 55.426 54.000 0.060 0.000 0.829 150 D CB -0.384 40.451 40.800 0.059 0.000 0.961 150 D HN 0.338 nan 8.370 nan 0.000 0.460 151 A N 0.312 123.107 122.820 -0.042 0.000 1.877 151 A HA -0.107 4.213 4.320 -0.000 0.000 0.216 151 A C 2.529 180.056 177.584 -0.095 0.000 1.186 151 A CA 1.220 53.224 52.037 -0.055 0.000 0.620 151 A CB -0.779 18.198 19.000 -0.038 0.000 0.822 151 A HN 0.348 nan 8.150 nan 0.000 0.443 152 I N -0.523 119.964 120.570 -0.138 0.000 2.264 152 I HA -0.229 3.941 4.170 -0.000 0.000 0.248 152 I C 2.788 178.754 176.117 -0.253 0.000 1.111 152 I CA 1.494 62.679 61.300 -0.193 0.000 1.382 152 I CB -0.251 37.604 38.000 -0.241 0.000 1.060 152 I HN 0.403 nan 8.210 nan 0.000 0.418 153 S N 0.804 116.330 115.700 -0.290 0.000 2.383 153 S HA -0.234 4.236 4.470 -0.000 0.000 0.227 153 S C 2.074 176.546 174.600 -0.213 0.000 1.026 153 S CA 1.670 59.702 58.200 -0.280 0.000 0.981 153 S CB -0.110 62.950 63.200 -0.234 0.000 0.818 153 S HN 0.247 nan 8.310 nan 0.000 0.472 154 K N 1.797 122.127 120.400 -0.117 0.000 2.147 154 K HA -0.035 4.285 4.320 -0.000 0.000 0.205 154 K C 0.731 177.310 176.600 -0.035 0.000 1.049 154 K CA 1.278 57.553 56.287 -0.021 0.000 0.936 154 K CB -1.084 31.423 32.500 0.010 0.000 0.722 154 K HN 0.578 nan 8.250 nan 0.000 0.446 155 T N -0.587 113.889 114.554 -0.130 0.000 2.908 155 T HA 0.071 4.421 4.350 -0.000 0.000 0.301 155 T C -0.281 174.262 174.700 -0.261 0.000 1.019 155 T CA -0.112 61.919 62.100 -0.114 0.000 1.152 155 T CB 0.068 68.859 68.868 -0.128 0.000 0.966 155 T HN 0.109 nan 8.240 nan 0.000 0.540 156 Y N 0.955 121.242 120.300 -0.022 0.000 2.545 156 Y HA 0.513 5.063 4.550 -0.000 0.000 0.348 156 Y C 0.762 176.668 175.900 0.010 0.000 1.002 156 Y CA -0.902 57.195 58.100 -0.006 0.000 1.039 156 Y CB 2.421 40.883 38.460 0.004 0.000 1.271 156 Y HN 1.048 nan 8.280 nan 0.000 0.467 157 S N 0.000 115.826 115.700 0.210 0.000 2.498 157 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 157 S CA 0.000 58.298 58.200 0.163 0.000 1.107 157 S CB 0.000 63.323 63.200 0.204 0.000 0.593 157 S HN 0.000 nan 8.310 nan 0.000 0.517