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 1jkx_1_D DATA FIRST_RESID 1 DATA SEQUENCE MNIVVLISGN GSNLQAIIDA CKTNKIKGTV RAVFSNKADA FGLERARQAG DATA SEQUENCE IATHTLIASA FDSREAYDRE LIHEIDMYAP DVVVLAGFMR ILSPAFVSHY DATA SEQUENCE AGRLLNIHPS LLPKYPGLHT HRQALENGDE EHGTSVHFVT DELDGGPVIL DATA SEQUENCE QAKVPVFAGD SEDDITARVQ TQEHAIYPLV ISWFADGRLK MHENAAWLDG DATA SEQUENCE QRLPPQGYA 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 0.000 176.335 176.300 0.059 0.000 1.140 1 M CA 0.000 55.336 55.300 0.060 0.000 0.988 1 M CB 0.000 32.636 32.600 0.060 0.000 1.302 2 N N 5.415 124.157 118.700 0.070 0.000 2.422 2 N HA 0.636 5.377 4.740 0.001 0.000 0.266 2 N C -0.995 174.542 175.510 0.045 0.000 1.007 2 N CA -0.095 52.992 53.050 0.062 0.000 0.941 2 N CB 1.446 39.985 38.487 0.087 0.000 1.115 2 N HN 0.751 nan 8.380 nan 0.000 0.492 3 I N 1.443 122.016 120.570 0.005 0.000 2.377 3 I HA 0.358 4.529 4.170 0.001 0.000 0.293 3 I C -0.260 175.817 176.117 -0.066 0.000 0.987 3 I CA -0.984 60.291 61.300 -0.042 0.000 1.185 3 I CB 1.784 39.741 38.000 -0.072 0.000 1.341 3 I HN -0.036 nan 8.210 nan 0.000 0.455 4 V N 6.893 126.750 119.914 -0.094 0.000 2.487 4 V HA 0.410 4.531 4.120 0.001 0.000 0.298 4 V C -0.186 175.837 176.094 -0.119 0.000 1.028 4 V CA -0.652 61.595 62.300 -0.089 0.000 0.860 4 V CB 2.114 33.877 31.823 -0.100 0.000 0.991 4 V HN 0.397 nan 8.190 nan 0.000 0.427 5 V N 6.164 126.034 119.914 -0.073 0.000 2.459 5 V HA 0.521 4.642 4.120 0.001 0.000 0.295 5 V C -0.234 175.844 176.094 -0.026 0.000 1.029 5 V CA -0.606 61.642 62.300 -0.087 0.000 0.874 5 V CB 1.821 33.586 31.823 -0.096 0.000 0.985 5 V HN 0.598 nan 8.190 nan 0.000 0.438 6 L N 6.449 127.619 121.223 -0.087 0.000 2.307 6 L HA 0.728 5.069 4.340 0.001 0.000 0.284 6 L C -0.326 176.607 176.870 0.105 0.000 1.023 6 L CA -0.409 54.363 54.840 -0.113 0.000 0.810 6 L CB 1.489 43.157 42.059 -0.651 0.000 1.231 6 L HN 0.695 nan 8.230 nan 0.000 0.423 7 I N -1.120 119.620 120.570 0.282 0.000 3.264 7 I HA 0.608 4.779 4.170 0.001 0.000 0.315 7 I C -0.134 176.191 176.117 0.346 0.000 1.154 7 I CA -0.569 60.909 61.300 0.297 0.000 0.962 7 I CB 2.466 40.559 38.000 0.154 0.000 1.265 7 I HN 0.406 nan 8.210 nan 0.000 0.463 8 S N 0.264 116.080 115.700 0.192 0.000 2.648 8 S HA 0.490 4.961 4.470 0.001 0.000 0.270 8 S C 0.370 175.019 174.600 0.082 0.000 1.080 8 S CA 0.176 58.432 58.200 0.093 0.000 1.159 8 S CB 1.159 64.341 63.200 -0.031 0.000 1.091 8 S HN 1.025 nan 8.310 nan 0.000 0.605 9 G N 1.553 110.413 108.800 0.100 0.000 3.310 9 G HA2 0.241 4.202 3.960 0.001 0.000 0.174 9 G HA3 0.241 4.202 3.960 0.001 0.000 0.174 9 G C 0.393 175.377 174.900 0.140 0.000 1.097 9 G CA -0.001 45.162 45.100 0.105 0.000 0.795 9 G HN 0.162 nan 8.290 nan 0.000 0.670 10 N N 0.567 119.360 118.700 0.155 0.000 2.061 10 N HA -0.107 4.634 4.740 0.001 0.000 0.193 10 N C 1.598 177.236 175.510 0.213 0.000 1.030 10 N CA 2.307 55.492 53.050 0.224 0.000 0.856 10 N CB -0.343 38.247 38.487 0.172 0.000 1.023 10 N HN 1.321 nan 8.380 nan 0.000 0.424 11 G N -0.061 108.824 108.800 0.141 0.000 2.182 11 G HA2 -0.274 3.687 3.960 0.001 0.000 0.248 11 G HA3 -0.274 3.687 3.960 0.001 0.000 0.248 11 G C 0.907 175.843 174.900 0.061 0.000 1.042 11 G CA 0.997 46.149 45.100 0.086 0.000 0.775 11 G HN 0.620 nan 8.290 nan 0.000 0.501 12 S N -0.541 115.221 115.700 0.104 0.000 2.402 12 S HA -0.106 4.365 4.470 0.001 0.000 0.229 12 S C 1.943 176.440 174.600 -0.172 0.000 1.021 12 S CA 1.373 59.585 58.200 0.019 0.000 0.974 12 S CB -0.181 63.151 63.200 0.220 0.000 0.800 12 S HN 0.495 nan 8.310 nan 0.000 0.484 13 N N 1.555 120.273 118.700 0.031 0.000 2.188 13 N HA -0.021 4.720 4.740 0.001 0.000 0.184 13 N C 1.746 177.224 175.510 -0.054 0.000 1.018 13 N CA 1.314 54.395 53.050 0.052 0.000 0.858 13 N CB -0.525 38.110 38.487 0.247 0.000 0.989 13 N HN 0.414 nan 8.380 nan 0.000 0.426 14 L N 1.993 123.189 121.223 -0.044 0.000 2.042 14 L HA -0.189 4.151 4.340 0.001 0.000 0.210 14 L C 2.389 179.189 176.870 -0.117 0.000 1.076 14 L CA 1.812 56.600 54.840 -0.087 0.000 0.749 14 L CB -0.915 41.106 42.059 -0.063 0.000 0.893 14 L HN 0.028 nan 8.230 nan 0.000 0.432 15 Q N -0.065 119.661 119.800 -0.123 0.000 2.084 15 Q HA -0.136 4.205 4.340 0.001 0.000 0.202 15 Q C 2.189 178.099 176.000 -0.151 0.000 0.978 15 Q CA 2.234 57.959 55.803 -0.131 0.000 0.844 15 Q CB -0.565 28.102 28.738 -0.118 0.000 0.898 15 Q HN 0.643 nan 8.270 nan 0.000 0.426 16 A N 0.003 122.695 122.820 -0.214 0.000 1.940 16 A HA -0.155 4.166 4.320 0.001 0.000 0.219 16 A C 2.112 179.624 177.584 -0.120 0.000 1.176 16 A CA 1.550 53.481 52.037 -0.177 0.000 0.631 16 A CB -0.725 18.152 19.000 -0.205 0.000 0.814 16 A HN 0.486 nan 8.150 nan 0.000 0.446 17 I N -0.546 119.943 120.570 -0.137 0.000 2.252 17 I HA -0.223 3.948 4.170 0.001 0.000 0.245 17 I C 2.280 178.328 176.117 -0.115 0.000 1.102 17 I CA 1.143 62.355 61.300 -0.145 0.000 1.385 17 I CB -0.302 37.572 38.000 -0.209 0.000 1.064 17 I HN 0.290 nan 8.210 nan 0.000 0.414 18 I N 0.786 121.290 120.570 -0.110 0.000 2.179 18 I HA -0.313 3.858 4.170 0.001 0.000 0.242 18 I C 2.059 178.133 176.117 -0.072 0.000 1.088 18 I CA 1.415 62.661 61.300 -0.090 0.000 1.357 18 I CB -0.491 37.454 38.000 -0.091 0.000 1.051 18 I HN 0.246 nan 8.210 nan 0.000 0.409 19 D N 1.085 121.441 120.400 -0.073 0.000 2.144 19 D HA -0.152 4.489 4.640 0.001 0.000 0.199 19 D C 2.210 178.482 176.300 -0.046 0.000 0.984 19 D CA 1.576 55.543 54.000 -0.055 0.000 0.834 19 D CB -0.183 40.584 40.800 -0.055 0.000 0.955 19 D HN 0.368 nan 8.370 nan 0.000 0.465 20 A N 0.047 122.835 122.820 -0.054 0.000 2.014 20 A HA -0.115 4.206 4.320 0.001 0.000 0.218 20 A C 2.437 179.998 177.584 -0.038 0.000 1.163 20 A CA 0.787 52.798 52.037 -0.044 0.000 0.652 20 A CB -0.669 18.299 19.000 -0.055 0.000 0.808 20 A HN 0.316 nan 8.150 nan 0.000 0.449 21 C N -0.890 118.383 119.300 -0.045 0.000 2.466 21 C HA 0.003 4.464 4.460 0.001 0.000 0.278 21 C C 2.625 177.600 174.990 -0.026 0.000 1.288 21 C CA 1.250 60.247 59.018 -0.035 0.000 1.722 21 C CB -0.842 26.872 27.740 -0.043 0.000 2.017 21 C HN 0.712 nan 8.230 nan 0.000 0.488 22 K N 0.833 121.215 120.400 -0.030 0.000 2.147 22 K HA -0.150 4.171 4.320 0.001 0.000 0.205 22 K C 1.831 178.421 176.600 -0.016 0.000 1.049 22 K CA 1.882 58.156 56.287 -0.023 0.000 0.936 22 K CB -0.141 32.343 32.500 -0.027 0.000 0.722 22 K HN 0.667 nan 8.250 nan 0.000 0.446 23 T N -2.218 112.326 114.554 -0.016 0.000 3.129 23 T HA 0.026 4.377 4.350 0.001 0.000 0.251 23 T C 0.589 175.286 174.700 -0.005 0.000 1.117 23 T CA 0.590 62.684 62.100 -0.009 0.000 1.034 23 T CB -0.162 68.700 68.868 -0.009 0.000 0.968 23 T HN 0.400 nan 8.240 nan 0.000 0.526 24 N N 0.567 119.263 118.700 -0.007 0.000 2.850 24 N HA -0.188 4.553 4.740 0.001 0.000 0.249 24 N C 0.837 176.348 175.510 0.002 0.000 1.060 24 N CA 1.158 54.207 53.050 -0.001 0.000 0.825 24 N CB -1.356 37.132 38.487 0.003 0.000 1.132 24 N HN 0.515 nan 8.380 nan 0.000 0.564 25 K N 0.307 120.704 120.400 -0.004 0.000 2.097 25 K HA -0.015 4.306 4.320 0.001 0.000 0.206 25 K C 0.265 176.864 176.600 -0.001 0.000 1.049 25 K CA 0.956 57.242 56.287 -0.002 0.000 0.933 25 K CB 0.012 32.504 32.500 -0.013 0.000 0.717 25 K HN 0.508 nan 8.250 nan 0.000 0.442 26 I N 2.605 123.169 120.570 -0.009 0.000 2.330 26 I HA 0.110 4.281 4.170 0.001 0.000 0.289 26 I C -0.212 175.909 176.117 0.007 0.000 1.001 26 I CA -0.451 60.848 61.300 -0.003 0.000 1.193 26 I CB 1.572 39.557 38.000 -0.025 0.000 1.345 26 I HN -0.116 nan 8.210 nan 0.000 0.461 27 K N 5.821 126.235 120.400 0.022 0.000 2.480 27 K HA 0.422 4.743 4.320 0.001 0.000 0.241 27 K C 0.246 176.860 176.600 0.023 0.000 1.261 27 K CA -0.286 56.013 56.287 0.021 0.000 1.193 27 K CB 0.259 32.774 32.500 0.025 0.000 1.598 27 K HN 0.861 nan 8.250 nan 0.000 0.278 28 G N -0.192 108.617 108.800 0.015 0.000 2.489 28 G HA2 0.351 4.312 3.960 0.001 0.000 0.305 28 G HA3 0.351 4.312 3.960 0.001 0.000 0.305 28 G C -1.315 173.585 174.900 0.001 0.000 1.311 28 G CA -0.533 44.577 45.100 0.017 0.000 0.813 28 G HN 0.110 nan 8.290 nan 0.000 0.480 29 T N -0.531 114.023 114.554 -0.000 0.000 2.916 29 T HA 0.527 4.878 4.350 0.001 0.000 0.305 29 T C -0.784 173.899 174.700 -0.028 0.000 1.119 29 T CA -0.452 61.639 62.100 -0.015 0.000 1.008 29 T CB 2.024 70.889 68.868 -0.005 0.000 1.129 29 T HN 0.604 nan 8.240 nan 0.000 0.480 30 V N 3.947 123.830 119.914 -0.052 0.000 2.389 30 V HA 0.212 4.332 4.120 0.001 0.000 0.264 30 V C 1.313 177.361 176.094 -0.078 0.000 1.049 30 V CA -0.309 61.946 62.300 -0.075 0.000 0.932 30 V CB 0.616 32.381 31.823 -0.096 0.000 1.011 30 V HN 0.716 nan 8.190 nan 0.000 0.475 31 R N 3.163 123.617 120.500 -0.078 0.000 2.161 31 R HA 0.404 4.745 4.340 0.001 0.000 0.213 31 R C 0.512 176.627 176.300 -0.308 0.000 1.055 31 R CA 0.825 56.871 56.100 -0.090 0.000 0.996 31 R CB 0.207 30.529 30.300 0.037 0.000 0.901 31 R HN 0.744 nan 8.270 nan 0.000 0.456 32 A N -0.296 122.318 122.820 -0.344 0.000 2.605 32 A HA 0.556 4.877 4.320 0.001 0.000 0.294 32 A C -1.447 176.033 177.584 -0.174 0.000 1.062 32 A CA -0.581 51.188 52.037 -0.446 0.000 0.682 32 A CB 1.648 20.039 19.000 -1.016 0.000 1.278 32 A HN -0.104 nan 8.150 nan 0.000 0.410 33 V N 1.203 121.001 119.914 -0.194 0.000 2.588 33 V HA 0.671 4.792 4.120 0.001 0.000 0.304 33 V C -1.303 174.733 176.094 -0.097 0.000 1.042 33 V CA -0.303 61.959 62.300 -0.064 0.000 0.877 33 V CB 1.332 33.089 31.823 -0.109 0.000 0.996 33 V HN 0.705 nan 8.190 nan 0.000 0.425 34 F N 2.249 122.185 119.950 -0.023 0.000 2.508 34 F HA 0.779 5.307 4.527 0.001 0.000 0.325 34 F C 0.433 176.295 175.800 0.104 0.000 1.090 34 F CA -0.333 57.699 58.000 0.053 0.000 0.945 34 F CB 2.269 41.280 39.000 0.017 0.000 1.156 34 F HN 0.452 nan 8.300 nan 0.000 0.463 35 S N 0.663 116.557 115.700 0.323 0.000 2.564 35 S HA 0.334 4.805 4.470 0.001 0.000 0.274 35 S C -0.143 174.685 174.600 0.380 0.000 1.124 35 S CA -0.752 57.652 58.200 0.340 0.000 0.869 35 S CB 1.046 64.358 63.200 0.186 0.000 1.105 35 S HN 0.771 nan 8.310 nan 0.000 0.472 36 N N 1.720 120.639 118.700 0.364 0.000 2.230 36 N HA 0.231 4.972 4.740 0.001 0.000 0.202 36 N C -0.534 175.073 175.510 0.162 0.000 1.119 36 N CA -0.418 52.807 53.050 0.292 0.000 0.851 36 N CB 0.255 38.822 38.487 0.133 0.000 0.990 36 N HN 0.105 nan 8.380 nan 0.000 0.497 37 K N 0.527 121.008 120.400 0.135 0.000 2.507 37 K HA 0.340 4.661 4.320 0.001 0.000 0.252 37 K C -0.042 176.614 176.600 0.093 0.000 0.943 37 K CA -0.561 55.782 56.287 0.093 0.000 0.808 37 K CB 1.796 34.333 32.500 0.061 0.000 1.142 37 K HN 0.059 nan 8.250 nan 0.000 0.426 38 A N 2.132 125.003 122.820 0.084 0.000 2.070 38 A HA -0.122 4.199 4.320 0.001 0.000 0.220 38 A C 0.801 178.420 177.584 0.058 0.000 1.159 38 A CA 1.467 53.545 52.037 0.068 0.000 0.656 38 A CB -0.037 19.000 19.000 0.062 0.000 0.800 38 A HN 0.621 nan 8.150 nan 0.000 0.453 39 D N 0.156 120.594 120.400 0.063 0.000 2.328 39 D HA 0.279 4.919 4.640 0.001 0.000 0.221 39 D C 0.621 176.976 176.300 0.093 0.000 1.072 39 D CA 0.545 54.587 54.000 0.070 0.000 0.850 39 D CB -0.042 40.795 40.800 0.061 0.000 0.922 39 D HN 0.399 nan 8.370 nan 0.000 0.516 40 A N 0.725 123.598 122.820 0.088 0.000 2.522 40 A HA -0.029 4.292 4.320 0.001 0.000 0.256 40 A C 0.815 178.474 177.584 0.126 0.000 1.086 40 A CA -0.279 51.823 52.037 0.107 0.000 0.763 40 A CB -0.172 18.883 19.000 0.091 0.000 1.024 40 A HN 0.128 nan 8.150 nan 0.000 0.502 41 F N 3.297 123.259 119.950 0.019 0.000 2.269 41 F HA -0.006 4.522 4.527 0.001 0.000 0.301 41 F C 1.991 177.794 175.800 0.005 0.000 1.082 41 F CA 1.718 59.724 58.000 0.010 0.000 1.360 41 F CB -0.423 38.584 39.000 0.011 0.000 1.041 41 F HN 0.568 nan 8.300 nan 0.000 0.512 42 G N 0.690 109.454 108.800 -0.060 0.000 2.462 42 G HA2 -0.245 3.716 3.960 0.001 0.000 0.220 42 G HA3 -0.245 3.716 3.960 0.001 0.000 0.220 42 G C 1.792 176.568 174.900 -0.207 0.000 1.121 42 G CA 1.056 46.069 45.100 -0.145 0.000 0.758 42 G HN 0.460 nan 8.290 nan 0.000 0.559 43 L N -0.195 120.936 121.223 -0.155 0.000 2.141 43 L HA -0.015 4.325 4.340 0.001 0.000 0.209 43 L C 2.739 179.479 176.870 -0.217 0.000 1.094 43 L CA 1.217 55.968 54.840 -0.148 0.000 0.763 43 L CB -0.190 41.820 42.059 -0.082 0.000 0.908 43 L HN 0.217 nan 8.230 nan 0.000 0.437 44 E N 0.701 120.704 120.200 -0.329 0.000 2.072 44 E HA -0.170 4.181 4.350 0.001 0.000 0.190 44 E C 2.236 178.596 176.600 -0.399 0.000 0.982 44 E CA 1.231 57.414 56.400 -0.363 0.000 0.803 44 E CB 0.065 29.482 29.700 -0.471 0.000 0.755 44 E HN 0.230 nan 8.360 nan 0.000 0.453 45 R N -0.037 120.135 120.500 -0.547 0.000 2.091 45 R HA -0.084 4.257 4.340 0.001 0.000 0.238 45 R C 2.370 178.535 176.300 -0.224 0.000 1.136 45 R CA 1.353 57.232 56.100 -0.368 0.000 0.959 45 R CB -0.464 29.635 30.300 -0.335 0.000 0.856 45 R HN 0.221 nan 8.270 nan 0.000 0.437 46 A N 1.209 123.902 122.820 -0.211 0.000 1.898 46 A HA -0.151 4.170 4.320 0.001 0.000 0.216 46 A C 2.102 179.596 177.584 -0.150 0.000 1.181 46 A CA 1.169 53.107 52.037 -0.166 0.000 0.620 46 A CB -0.320 18.580 19.000 -0.167 0.000 0.819 46 A HN 0.204 nan 8.150 nan 0.000 0.442 47 R N 0.118 120.524 120.500 -0.156 0.000 2.081 47 R HA -0.185 4.156 4.340 0.001 0.000 0.235 47 R C 2.431 178.670 176.300 -0.102 0.000 1.131 47 R CA 1.751 57.775 56.100 -0.126 0.000 0.960 47 R CB -0.417 29.811 30.300 -0.119 0.000 0.856 47 R HN 0.871 nan 8.270 nan 0.000 0.436 48 Q N -0.244 119.492 119.800 -0.108 0.000 2.369 48 Q HA 0.040 4.380 4.340 0.001 0.000 0.206 48 Q C 1.418 177.376 176.000 -0.071 0.000 0.963 48 Q CA 1.225 56.981 55.803 -0.079 0.000 0.894 48 Q CB 0.140 28.834 28.738 -0.075 0.000 0.965 48 Q HN 0.260 nan 8.270 nan 0.000 0.475 49 A N 0.993 123.762 122.820 -0.086 0.000 2.308 49 A HA 0.466 4.787 4.320 0.001 0.000 0.217 49 A C 1.485 179.029 177.584 -0.067 0.000 1.216 49 A CA 0.356 52.349 52.037 -0.074 0.000 0.864 49 A CB -0.123 18.826 19.000 -0.085 0.000 0.902 49 A HN 0.548 nan 8.150 nan 0.000 0.499 50 G N -0.380 108.378 108.800 -0.070 0.000 2.160 50 G HA2 -0.224 3.737 3.960 0.001 0.000 0.251 50 G HA3 -0.224 3.737 3.960 0.001 0.000 0.251 50 G C 0.001 174.859 174.900 -0.071 0.000 1.008 50 G CA 0.419 45.482 45.100 -0.062 0.000 0.724 50 G HN 0.486 nan 8.290 nan 0.000 0.514 51 I N 1.079 121.590 120.570 -0.098 0.000 2.353 51 I HA 0.566 4.737 4.170 0.001 0.000 0.293 51 I C 1.102 177.121 176.117 -0.164 0.000 0.992 51 I CA -0.590 60.637 61.300 -0.120 0.000 1.268 51 I CB 1.639 39.560 38.000 -0.132 0.000 1.387 51 I HN 0.292 nan 8.210 nan 0.000 0.478 52 A N 4.690 127.403 122.820 -0.179 0.000 2.531 52 A HA 0.405 4.726 4.320 0.001 0.000 0.236 52 A C 0.351 177.684 177.584 -0.418 0.000 1.062 52 A CA 0.103 51.986 52.037 -0.256 0.000 0.760 52 A CB -0.135 18.778 19.000 -0.144 0.000 0.995 52 A HN 0.780 nan 8.150 nan 0.000 0.501 53 T N 0.216 114.450 114.554 -0.534 0.000 2.908 53 T HA 0.763 5.114 4.350 0.001 0.000 0.290 53 T C -0.755 173.418 174.700 -0.879 0.000 1.034 53 T CA -0.733 61.033 62.100 -0.556 0.000 1.010 53 T CB 1.373 70.053 68.868 -0.314 0.000 1.068 53 T HN 0.664 nan 8.240 nan 0.000 0.481 54 H N 0.456 119.233 119.070 -0.488 0.000 2.865 54 H HA 0.520 5.077 4.556 0.001 0.000 0.362 54 H C -0.903 174.302 175.328 -0.205 0.000 1.114 54 H CA -0.590 55.191 56.048 -0.444 0.000 1.208 54 H CB 2.445 31.649 29.762 -0.931 0.000 1.727 54 H HN 0.739 nan 8.280 nan 0.000 0.534 55 T N 3.578 118.183 114.554 0.085 0.000 2.841 55 T HA 0.412 4.762 4.350 0.001 0.000 0.285 55 T C -0.285 174.545 174.700 0.216 0.000 0.991 55 T CA -0.652 61.538 62.100 0.151 0.000 0.966 55 T CB 1.176 70.109 68.868 0.108 0.000 0.962 55 T HN 0.144 nan 8.240 nan 0.000 0.438 56 L N 4.544 125.935 121.223 0.280 0.000 2.342 56 L HA 0.509 4.850 4.340 0.001 0.000 0.276 56 L C -0.582 176.565 176.870 0.462 0.000 0.997 56 L CA -0.574 54.444 54.840 0.296 0.000 0.838 56 L CB 1.270 43.297 42.059 -0.054 0.000 1.224 56 L HN 0.535 nan 8.230 nan 0.000 0.416 57 I N 2.614 123.455 120.570 0.451 0.000 2.342 57 I HA 0.284 4.455 4.170 0.001 0.000 0.291 57 I C 1.513 177.963 176.117 0.555 0.000 1.010 57 I CA -0.224 61.314 61.300 0.398 0.000 1.308 57 I CB 1.211 39.350 38.000 0.232 0.000 1.400 57 I HN 0.730 nan 8.210 nan 0.000 0.488 58 A N 5.189 128.261 122.820 0.420 0.000 1.948 58 A HA -0.216 4.104 4.320 0.001 0.000 0.220 58 A C 2.214 180.001 177.584 0.338 0.000 1.177 58 A CA 2.376 54.615 52.037 0.337 0.000 0.636 58 A CB -0.685 18.334 19.000 0.032 0.000 0.815 58 A HN 0.844 nan 8.150 nan 0.000 0.449 59 S N -0.231 115.599 115.700 0.217 0.000 2.442 59 S HA 0.116 4.587 4.470 0.001 0.000 0.236 59 S C 1.743 176.411 174.600 0.114 0.000 1.007 59 S CA 1.096 59.380 58.200 0.140 0.000 0.965 59 S CB -0.495 62.758 63.200 0.088 0.000 0.773 59 S HN 0.968 nan 8.310 nan 0.000 0.504 60 A N -0.038 122.857 122.820 0.125 0.000 2.238 60 A HA 0.488 4.809 4.320 0.001 0.000 0.208 60 A C 0.212 177.560 177.584 -0.392 0.000 1.177 60 A CA -0.081 51.874 52.037 -0.136 0.000 0.804 60 A CB -0.356 18.507 19.000 -0.228 0.000 0.823 60 A HN 0.492 nan 8.150 nan 0.000 0.482 61 F N -1.070 118.957 119.950 0.130 0.000 2.546 61 F HA 0.381 4.909 4.527 0.002 0.000 0.320 61 F C 0.268 176.127 175.800 0.098 0.000 1.076 61 F CA -1.005 57.073 58.000 0.129 0.000 0.928 61 F CB 1.662 40.795 39.000 0.222 0.000 1.189 61 F HN -0.020 nan 8.300 nan 0.000 0.465 62 D N 0.659 121.203 120.400 0.241 0.000 2.340 62 D HA 0.101 4.742 4.640 0.001 0.000 0.217 62 D C -0.213 176.173 176.300 0.142 0.000 1.081 62 D CA 0.496 54.585 54.000 0.148 0.000 0.842 62 D CB 0.387 41.243 40.800 0.092 0.000 0.934 62 D HN 0.427 nan 8.370 nan 0.000 0.511 63 S N -1.512 114.299 115.700 0.186 0.000 2.565 63 S HA 0.314 4.785 4.470 0.001 0.000 0.274 63 S C 0.551 175.228 174.600 0.128 0.000 1.144 63 S CA -0.907 57.369 58.200 0.127 0.000 0.849 63 S CB 1.917 65.179 63.200 0.103 0.000 1.103 63 S HN -0.127 nan 8.310 nan 0.000 0.455 64 R N 0.630 121.171 120.500 0.068 0.000 2.120 64 R HA -0.079 4.262 4.340 0.001 0.000 0.234 64 R C 1.286 177.631 176.300 0.076 0.000 1.123 64 R CA 1.859 57.981 56.100 0.037 0.000 0.975 64 R CB -0.413 29.887 30.300 0.000 0.000 0.866 64 R HN 0.697 nan 8.270 nan 0.000 0.446 65 E N 0.964 121.211 120.200 0.078 0.000 2.077 65 E HA -0.128 4.223 4.350 0.001 0.000 0.193 65 E C 1.969 178.621 176.600 0.087 0.000 0.989 65 E CA 1.485 57.932 56.400 0.078 0.000 0.800 65 E CB -0.283 29.456 29.700 0.065 0.000 0.746 65 E HN 0.348 nan 8.360 nan 0.000 0.452 66 A N 0.012 122.906 122.820 0.123 0.000 1.933 66 A HA -0.203 4.118 4.320 0.001 0.000 0.218 66 A C 2.142 179.755 177.584 0.049 0.000 1.175 66 A CA 1.464 53.604 52.037 0.171 0.000 0.628 66 A CB -0.835 18.347 19.000 0.302 0.000 0.814 66 A HN 0.388 nan 8.150 nan 0.000 0.444 67 Y N 1.004 121.134 120.300 -0.284 0.000 2.114 67 Y HA -0.218 4.333 4.550 0.001 0.000 0.284 67 Y C 1.867 177.509 175.900 -0.431 0.000 1.143 67 Y CA 2.194 59.759 58.100 -0.891 0.000 1.135 67 Y CB -0.323 37.781 38.460 -0.594 0.000 0.980 67 Y HN 0.346 nan 8.280 nan 0.000 0.499 68 D N -0.426 120.042 120.400 0.114 0.000 2.178 68 D HA -0.137 4.504 4.640 0.001 0.000 0.201 68 D C 2.268 178.618 176.300 0.084 0.000 0.980 68 D CA 1.075 55.180 54.000 0.175 0.000 0.842 68 D CB -0.258 40.679 40.800 0.228 0.000 0.948 68 D HN 0.292 nan 8.370 nan 0.000 0.472 69 R N 0.344 120.857 120.500 0.022 0.000 2.081 69 R HA -0.154 4.186 4.340 0.001 0.000 0.235 69 R C 1.941 178.245 176.300 0.007 0.000 1.131 69 R CA 1.360 57.461 56.100 0.002 0.000 0.960 69 R CB 0.039 30.350 30.300 0.018 0.000 0.856 69 R HN -0.030 nan 8.270 nan 0.000 0.436 70 E N 0.103 120.293 120.200 -0.017 0.000 2.107 70 E HA -0.141 4.209 4.350 0.001 0.000 0.191 70 E C 1.708 178.322 176.600 0.023 0.000 0.982 70 E CA 0.720 57.150 56.400 0.051 0.000 0.809 70 E CB -0.200 29.584 29.700 0.139 0.000 0.756 70 E HN 0.255 nan 8.360 nan 0.000 0.459 71 L N 0.424 121.583 121.223 -0.107 0.000 2.046 71 L HA -0.080 4.261 4.340 0.001 0.000 0.208 71 L C 2.071 178.941 176.870 -0.000 0.000 1.077 71 L CA 1.670 56.473 54.840 -0.062 0.000 0.747 71 L CB -0.462 41.591 42.059 -0.009 0.000 0.896 71 L HN 0.259 nan 8.230 nan 0.000 0.432 72 I N -1.242 119.360 120.570 0.052 0.000 2.226 72 I HA -0.326 3.845 4.170 0.001 0.000 0.245 72 I C 2.523 178.627 176.117 -0.022 0.000 1.100 72 I CA 1.463 62.737 61.300 -0.044 0.000 1.374 72 I CB -0.501 37.309 38.000 -0.317 0.000 1.057 72 I HN 0.436 nan 8.210 nan 0.000 0.413 73 H N 1.344 120.369 119.070 -0.075 0.000 2.319 73 H HA -0.187 4.370 4.556 0.002 0.000 0.299 73 H C 2.121 177.445 175.328 -0.007 0.000 1.092 73 H CA 1.911 57.935 56.048 -0.040 0.000 1.302 73 H CB 0.102 29.852 29.762 -0.020 0.000 1.373 73 H HN 0.181 nan 8.280 nan 0.000 0.497 74 E N 0.254 120.426 120.200 -0.047 0.000 2.072 74 E HA -0.097 4.254 4.350 0.001 0.000 0.190 74 E C 2.691 179.346 176.600 0.092 0.000 0.982 74 E CA 1.001 57.383 56.400 -0.029 0.000 0.803 74 E CB -0.201 29.614 29.700 0.191 0.000 0.755 74 E HN 0.581 nan 8.360 nan 0.000 0.453 75 I N 1.685 122.200 120.570 -0.092 0.000 2.163 75 I HA -0.266 3.905 4.170 0.001 0.000 0.243 75 I C 1.672 177.860 176.117 0.119 0.000 1.085 75 I CA 1.263 62.486 61.300 -0.129 0.000 1.347 75 I CB -0.267 37.510 38.000 -0.372 0.000 1.044 75 I HN -0.057 nan 8.210 nan 0.000 0.408 76 D N 0.422 120.862 120.400 0.068 0.000 2.309 76 D HA -0.143 4.498 4.640 0.001 0.000 0.212 76 D C 2.150 178.437 176.300 -0.021 0.000 0.968 76 D CA 0.954 55.000 54.000 0.077 0.000 0.882 76 D CB -0.133 40.713 40.800 0.076 0.000 0.918 76 D HN 0.350 nan 8.370 nan 0.000 0.503 77 M N -0.863 118.653 119.600 -0.140 0.000 2.460 77 M HA -0.144 4.337 4.480 0.001 0.000 0.263 77 M C 0.803 176.870 176.300 -0.388 0.000 1.071 77 M CA 0.976 56.088 55.300 -0.313 0.000 1.096 77 M CB -0.004 32.311 32.600 -0.474 0.000 1.408 77 M HN 0.082 nan 8.290 nan 0.000 0.463 78 Y N -0.139 120.185 120.300 0.040 0.000 2.457 78 Y HA 0.419 4.970 4.550 0.001 0.000 0.263 78 Y C 1.171 177.097 175.900 0.043 0.000 1.164 78 Y CA -0.031 58.103 58.100 0.057 0.000 1.274 78 Y CB -0.255 38.264 38.460 0.099 0.000 1.097 78 Y HN 0.220 nan 8.280 nan 0.000 0.523 79 A N 1.384 124.275 122.820 0.119 0.000 2.312 79 A HA -0.194 4.127 4.320 0.001 0.000 0.286 79 A C -2.406 175.248 177.584 0.117 0.000 1.425 79 A CA -0.051 52.044 52.037 0.096 0.000 0.748 79 A CB -1.654 17.381 19.000 0.059 0.000 1.126 79 A HN 0.256 nan 8.150 nan 0.000 0.368 80 P HA 0.235 nan 4.420 nan 0.000 0.275 80 P C 0.019 177.383 177.300 0.107 0.000 1.227 80 P CA -0.067 63.090 63.100 0.094 0.000 0.781 80 P CB 0.861 32.576 31.700 0.026 0.000 0.906 81 D N 0.685 121.157 120.400 0.120 0.000 2.327 81 D HA 0.075 4.716 4.640 0.001 0.000 0.205 81 D C 0.228 176.687 176.300 0.264 0.000 0.989 81 D CA 0.746 54.864 54.000 0.197 0.000 0.873 81 D CB 0.862 41.787 40.800 0.208 0.000 0.955 81 D HN 0.121 nan 8.370 nan 0.000 0.515 82 V N 0.869 120.839 119.914 0.093 0.000 2.891 82 V HA 0.268 4.389 4.120 0.001 0.000 0.304 82 V C -1.587 174.400 176.094 -0.178 0.000 1.171 82 V CA -0.661 61.573 62.300 -0.110 0.000 0.943 82 V CB 2.488 34.138 31.823 -0.288 0.000 1.037 82 V HN -0.270 nan 8.190 nan 0.000 0.427 83 V N 6.789 126.553 119.914 -0.250 0.000 2.384 83 V HA 0.551 4.672 4.120 0.001 0.000 0.287 83 V C -0.317 175.639 176.094 -0.229 0.000 1.020 83 V CA -0.529 61.592 62.300 -0.297 0.000 0.850 83 V CB 1.790 33.303 31.823 -0.516 0.000 0.987 83 V HN 0.655 nan 8.190 nan 0.000 0.436 84 V N 6.584 126.370 119.914 -0.213 0.000 2.384 84 V HA 0.428 4.549 4.120 0.001 0.000 0.287 84 V C -0.062 175.970 176.094 -0.104 0.000 1.020 84 V CA -0.525 61.666 62.300 -0.182 0.000 0.850 84 V CB 1.627 33.259 31.823 -0.318 0.000 0.987 84 V HN 0.631 nan 8.190 nan 0.000 0.436 85 L N 4.704 125.928 121.223 0.002 0.000 2.260 85 L HA 0.683 5.023 4.340 0.001 0.000 0.289 85 L C 0.465 177.451 176.870 0.194 0.000 1.057 85 L CA -0.189 54.684 54.840 0.055 0.000 0.811 85 L CB 1.151 43.252 42.059 0.070 0.000 1.184 85 L HN 0.745 nan 8.230 nan 0.000 0.429 86 A N 2.790 125.718 122.820 0.180 0.000 2.893 86 A HA 0.601 4.921 4.320 0.001 0.000 0.333 86 A C 0.752 178.455 177.584 0.198 0.000 1.152 86 A CA 0.131 52.310 52.037 0.237 0.000 0.782 86 A CB 0.539 19.631 19.000 0.154 0.000 1.108 86 A HN 0.971 nan 8.150 nan 0.000 0.469 87 G N 0.117 109.034 108.800 0.194 0.000 2.132 87 G HA2 -0.219 3.742 3.960 0.001 0.000 0.228 87 G HA3 -0.219 3.742 3.960 0.001 0.000 0.228 87 G C -0.134 174.875 174.900 0.182 0.000 1.000 87 G CA 0.170 45.366 45.100 0.159 0.000 0.693 87 G HN 1.188 nan 8.290 nan 0.000 0.515 88 F N 1.898 121.876 119.950 0.046 0.000 2.438 88 F HA 0.641 5.169 4.527 0.002 0.000 0.360 88 F C 1.031 176.835 175.800 0.007 0.000 1.118 88 F CA -1.228 56.787 58.000 0.024 0.000 1.164 88 F CB 0.552 39.554 39.000 0.004 0.000 1.131 88 F HN 0.035 nan 8.300 nan 0.000 0.527 89 M N 7.045 126.427 119.600 -0.363 0.000 3.007 89 M HA 0.239 4.720 4.480 0.001 0.000 0.288 89 M C -0.223 175.825 176.300 -0.420 0.000 1.246 89 M CA 0.271 55.401 55.300 -0.283 0.000 1.040 89 M CB -0.784 31.715 32.600 -0.168 0.000 1.254 89 M HN 0.497 nan 8.290 nan 0.000 0.517 90 R N 0.695 120.798 120.500 -0.662 0.000 2.513 90 R HA 0.573 4.914 4.340 0.001 0.000 0.301 90 R C -0.777 175.396 176.300 -0.211 0.000 0.968 90 R CA -0.548 55.245 56.100 -0.512 0.000 0.872 90 R CB 1.920 31.762 30.300 -0.762 0.000 1.177 90 R HN 0.251 nan 8.270 nan 0.000 0.444 91 I N 5.443 125.930 120.570 -0.139 0.000 2.683 91 I HA -0.021 4.150 4.170 0.001 0.000 0.286 91 I C 0.060 176.148 176.117 -0.047 0.000 1.175 91 I CA 0.327 61.593 61.300 -0.057 0.000 1.429 91 I CB 0.497 38.465 38.000 -0.053 0.000 1.371 91 I HN 0.425 nan 8.210 nan 0.000 0.569 92 L N 6.577 127.786 121.223 -0.024 0.000 2.275 92 L HA 0.265 4.606 4.340 0.001 0.000 0.288 92 L C 0.687 177.578 176.870 0.036 0.000 1.046 92 L CA -0.509 54.280 54.840 -0.086 0.000 0.805 92 L CB 1.410 43.318 42.059 -0.251 0.000 1.193 92 L HN 0.713 nan 8.230 nan 0.000 0.426 93 S N 2.656 118.399 115.700 0.071 0.000 2.572 93 S HA 0.113 4.584 4.470 0.001 0.000 0.267 93 S C -1.834 172.860 174.600 0.156 0.000 1.361 93 S CA -0.849 57.414 58.200 0.105 0.000 1.009 93 S CB 0.490 63.755 63.200 0.109 0.000 0.888 93 S HN 0.445 nan 8.310 nan 0.000 0.553 94 P HA -0.036 nan 4.420 nan 0.000 0.218 94 P C 1.572 178.950 177.300 0.130 0.000 1.148 94 P CA 1.771 64.940 63.100 0.115 0.000 0.822 94 P CB -0.247 31.498 31.700 0.077 0.000 0.784 95 A N -1.159 121.736 122.820 0.125 0.000 1.902 95 A HA -0.211 4.110 4.320 0.001 0.000 0.217 95 A C 2.098 179.764 177.584 0.137 0.000 1.181 95 A CA 1.381 53.479 52.037 0.102 0.000 0.623 95 A CB -1.793 17.251 19.000 0.074 0.000 0.818 95 A HN 0.143 nan 8.150 nan 0.000 0.443 96 F N 0.743 120.731 119.950 0.062 0.000 2.102 96 F HA -0.145 4.383 4.527 0.001 0.000 0.298 96 F C 2.279 178.187 175.800 0.180 0.000 1.105 96 F CA 1.898 59.968 58.000 0.116 0.000 1.239 96 F CB -0.334 38.748 39.000 0.138 0.000 0.991 96 F HN 0.027 nan 8.300 nan 0.000 0.474 97 V N -0.771 119.415 119.914 0.452 0.000 2.332 97 V HA -0.314 3.807 4.120 0.001 0.000 0.248 97 V C 2.637 178.836 176.094 0.176 0.000 1.055 97 V CA 2.089 64.589 62.300 0.334 0.000 1.038 97 V CB -1.156 30.813 31.823 0.243 0.000 0.651 97 V HN 0.493 nan 8.190 nan 0.000 0.450 98 S N -1.045 114.723 115.700 0.113 0.000 2.383 98 S HA -0.258 4.213 4.470 0.001 0.000 0.227 98 S C 2.065 176.643 174.600 -0.037 0.000 1.026 98 S CA 1.788 60.013 58.200 0.042 0.000 0.981 98 S CB -0.419 62.803 63.200 0.037 0.000 0.818 98 S HN 0.808 nan 8.310 nan 0.000 0.472 99 H N -0.605 118.333 119.070 -0.220 0.000 2.387 99 H HA -0.042 4.515 4.556 0.002 0.000 0.299 99 H C 0.405 175.383 175.328 -0.584 0.000 1.099 99 H CA 2.061 57.826 56.048 -0.472 0.000 1.315 99 H CB -0.113 29.204 29.762 -0.740 0.000 1.380 99 H HN 0.527 nan 8.280 nan 0.000 0.513 100 Y N -0.208 119.998 120.300 -0.156 0.000 2.720 100 Y HA 0.475 5.025 4.550 0.001 0.000 0.277 100 Y C 0.615 176.490 175.900 -0.041 0.000 1.144 100 Y CA -0.135 57.874 58.100 -0.152 0.000 1.221 100 Y CB -0.414 37.935 38.460 -0.185 0.000 1.163 100 Y HN 0.241 nan 8.280 nan 0.000 0.537 101 A N 0.305 123.155 122.820 0.050 0.000 2.546 101 A HA 0.396 4.717 4.320 0.001 0.000 0.243 101 A C 1.663 179.282 177.584 0.059 0.000 1.063 101 A CA 1.077 53.151 52.037 0.061 0.000 0.757 101 A CB -0.630 18.380 19.000 0.017 0.000 0.991 101 A HN 1.066 nan 8.150 nan 0.000 0.503 102 G N 2.009 110.839 108.800 0.049 0.000 2.205 102 G HA2 -0.307 3.654 3.960 0.001 0.000 0.261 102 G HA3 -0.307 3.654 3.960 0.001 0.000 0.261 102 G C 0.584 175.627 174.900 0.239 0.000 0.980 102 G CA 0.766 45.865 45.100 -0.002 0.000 0.632 102 G HN 1.741 nan 8.290 nan 0.000 0.533 103 R N -1.222 119.416 120.500 0.230 0.000 2.637 103 R HA 0.652 4.993 4.340 0.001 0.000 0.446 103 R C -0.427 175.878 176.300 0.009 0.000 1.024 103 R CA -0.579 55.605 56.100 0.140 0.000 1.080 103 R CB 0.238 30.677 30.300 0.232 0.000 1.421 103 R HN 0.502 nan 8.270 nan 0.000 0.593 104 L N 1.586 122.879 121.223 0.117 0.000 2.372 104 L HA 0.546 4.887 4.340 0.001 0.000 0.274 104 L C -1.419 175.478 176.870 0.045 0.000 0.988 104 L CA -0.830 54.049 54.840 0.065 0.000 0.833 104 L CB 1.711 43.880 42.059 0.183 0.000 1.236 104 L HN 0.201 nan 8.230 nan 0.000 0.410 105 L N 4.030 125.205 121.223 -0.079 0.000 2.322 105 L HA 0.684 5.025 4.340 0.001 0.000 0.269 105 L C -0.584 176.239 176.870 -0.078 0.000 1.012 105 L CA -0.769 53.995 54.840 -0.126 0.000 0.815 105 L CB 2.080 44.069 42.059 -0.116 0.000 1.295 105 L HN 0.680 nan 8.230 nan 0.000 0.438 106 N N 1.001 119.552 118.700 -0.248 0.000 2.396 106 N HA 0.558 5.299 4.740 0.001 0.000 0.275 106 N C -1.801 173.493 175.510 -0.360 0.000 1.218 106 N CA -0.555 52.358 53.050 -0.228 0.000 0.812 106 N CB 2.396 40.689 38.487 -0.322 0.000 1.592 106 N HN 0.616 nan 8.380 nan 0.000 0.480 107 I N 1.661 122.076 120.570 -0.258 0.000 2.418 107 I HA 0.376 4.547 4.170 0.001 0.000 0.287 107 I C -1.363 174.746 176.117 -0.013 0.000 1.008 107 I CA -0.709 60.390 61.300 -0.335 0.000 1.104 107 I CB 0.808 38.400 38.000 -0.681 0.000 1.264 107 I HN 0.737 nan 8.210 nan 0.000 0.438 108 H N 8.731 127.777 119.070 -0.040 0.000 2.481 108 H HA 0.495 5.052 4.556 0.001 0.000 0.333 108 H C -2.313 172.994 175.328 -0.036 0.000 1.066 108 H CA -2.162 53.892 56.048 0.009 0.000 1.209 108 H CB 1.880 31.684 29.762 0.070 0.000 1.445 108 H HN 0.267 nan 8.280 nan 0.000 0.488 109 P HA 0.059 nan 4.420 nan 0.000 0.238 109 P C -1.150 175.951 177.300 -0.332 0.000 1.714 109 P CA 0.166 63.083 63.100 -0.306 0.000 0.908 109 P CB -0.399 31.142 31.700 -0.266 0.000 1.893 110 S N -0.200 115.375 115.700 -0.209 0.000 2.595 110 S HA 0.348 4.819 4.470 0.001 0.000 0.270 110 S C -0.889 173.730 174.600 0.031 0.000 1.145 110 S CA -0.955 57.250 58.200 0.007 0.000 0.825 110 S CB 0.617 63.920 63.200 0.172 0.000 1.107 110 S HN -0.008 nan 8.310 nan 0.000 0.461 111 L N 2.570 123.805 121.223 0.021 0.000 2.375 111 L HA 0.342 4.682 4.340 0.001 0.000 0.276 111 L C -0.036 176.809 176.870 -0.042 0.000 1.162 111 L CA -0.528 54.298 54.840 -0.024 0.000 0.991 111 L CB -0.306 41.728 42.059 -0.042 0.000 1.315 111 L HN 0.553 nan 8.230 nan 0.000 0.431 112 L N 3.945 125.163 121.223 -0.007 0.000 2.516 112 L HA -0.045 4.296 4.340 0.001 0.000 0.288 112 L C -0.952 175.869 176.870 -0.081 0.000 1.246 112 L CA -0.990 53.818 54.840 -0.053 0.000 0.844 112 L CB 0.100 42.105 42.059 -0.090 0.000 1.106 112 L HN 0.326 nan 8.230 nan 0.000 0.509 113 P HA -0.127 nan 4.420 nan 0.000 0.208 113 P C -0.375 176.855 177.300 -0.117 0.000 1.195 113 P CA 0.712 63.750 63.100 -0.104 0.000 0.927 113 P CB 0.075 31.720 31.700 -0.091 0.000 0.778 114 K N -0.378 119.908 120.400 -0.190 0.000 2.456 114 K HA -0.214 4.107 4.320 0.001 0.000 0.254 114 K C -0.370 176.070 176.600 -0.268 0.000 1.032 114 K CA 1.050 57.112 56.287 -0.375 0.000 1.133 114 K CB -1.175 30.896 32.500 -0.716 0.000 0.755 114 K HN 0.354 nan 8.250 nan 0.000 0.469 115 Y N -0.616 119.710 120.300 0.043 0.000 3.091 115 Y HA -0.176 4.375 4.550 0.002 0.000 0.189 115 Y C -1.782 174.213 175.900 0.158 0.000 1.520 115 Y CA -0.710 57.436 58.100 0.076 0.000 1.121 115 Y CB -1.228 37.272 38.460 0.068 0.000 1.411 115 Y HN 0.648 nan 8.280 nan 0.000 0.459 116 P HA -0.079 nan 4.420 nan 0.000 0.230 116 P C 1.295 178.594 177.300 -0.002 0.000 1.158 116 P CA 1.809 64.901 63.100 -0.013 0.000 0.769 116 P CB 0.369 32.037 31.700 -0.054 0.000 0.807 117 G N -1.655 107.234 108.800 0.149 0.000 3.234 117 G HA2 0.501 4.462 3.960 0.001 0.000 0.159 117 G HA3 0.501 4.462 3.960 0.001 0.000 0.159 117 G C -0.651 174.310 174.900 0.103 0.000 1.175 117 G CA -0.607 44.564 45.100 0.118 0.000 0.900 117 G HN -0.048 nan 8.290 nan 0.000 0.621 118 L N -0.242 120.933 121.223 -0.080 0.000 2.475 118 L HA 0.240 4.581 4.340 0.001 0.000 0.250 118 L C 0.416 177.108 176.870 -0.296 0.000 1.224 118 L CA -0.516 54.144 54.840 -0.300 0.000 0.821 118 L CB 0.036 41.729 42.059 -0.610 0.000 1.141 118 L HN 0.624 nan 8.230 nan 0.000 0.494 119 H N -0.791 118.238 119.070 -0.069 0.000 2.692 119 H HA -0.163 4.394 4.556 0.001 0.000 0.316 119 H C 1.427 176.641 175.328 -0.190 0.000 1.176 119 H CA 0.738 56.723 56.048 -0.104 0.000 1.142 119 H CB -1.940 27.767 29.762 -0.093 0.000 1.475 119 H HN 0.910 nan 8.280 nan 0.000 0.423 120 T N -3.447 111.002 114.554 -0.175 0.000 2.737 120 T HA -0.168 4.183 4.350 0.001 0.000 0.265 120 T C 1.744 176.259 174.700 -0.309 0.000 1.038 120 T CA 1.476 63.431 62.100 -0.242 0.000 1.144 120 T CB -0.062 68.626 68.868 -0.301 0.000 0.866 120 T HN 0.611 nan 8.240 nan 0.000 0.434 121 H N 1.100 120.104 119.070 -0.110 0.000 2.387 121 H HA 0.091 4.648 4.556 0.001 0.000 0.299 121 H C 2.565 177.742 175.328 -0.251 0.000 1.090 121 H CA 1.545 57.455 56.048 -0.230 0.000 1.332 121 H CB -0.283 29.435 29.762 -0.072 0.000 1.386 121 H HN 0.387 nan 8.280 nan 0.000 0.516 122 R N 0.998 121.456 120.500 -0.069 0.000 2.115 122 R HA -0.080 4.261 4.340 0.001 0.000 0.226 122 R C 2.081 178.257 176.300 -0.207 0.000 1.100 122 R CA 0.846 56.878 56.100 -0.113 0.000 0.980 122 R CB 0.209 30.453 30.300 -0.092 0.000 0.875 122 R HN 0.418 nan 8.270 nan 0.000 0.445 123 Q N -0.443 119.148 119.800 -0.350 0.000 2.119 123 Q HA -0.067 4.273 4.340 0.001 0.000 0.201 123 Q C 2.108 177.804 176.000 -0.507 0.000 0.972 123 Q CA 1.311 56.778 55.803 -0.560 0.000 0.847 123 Q CB -0.028 28.058 28.738 -1.087 0.000 0.903 123 Q HN 0.354 nan 8.270 nan 0.000 0.433 124 A N 1.135 123.698 122.820 -0.428 0.000 1.883 124 A HA -0.188 4.133 4.320 0.001 0.000 0.217 124 A C 2.084 179.615 177.584 -0.088 0.000 1.186 124 A CA 1.231 53.200 52.037 -0.114 0.000 0.624 124 A CB -0.734 18.059 19.000 -0.345 0.000 0.822 124 A HN 0.276 nan 8.150 nan 0.000 0.444 125 L N -0.988 120.155 121.223 -0.133 0.000 2.027 125 L HA -0.180 4.160 4.340 0.001 0.000 0.206 125 L C 2.645 179.478 176.870 -0.060 0.000 1.074 125 L CA 1.662 56.454 54.840 -0.080 0.000 0.745 125 L CB -0.500 41.512 42.059 -0.078 0.000 0.898 125 L HN 0.458 nan 8.230 nan 0.000 0.433 126 E N -0.224 119.926 120.200 -0.083 0.000 2.160 126 E HA -0.237 4.113 4.350 0.001 0.000 0.195 126 E C 1.306 177.885 176.600 -0.035 0.000 0.991 126 E CA 1.143 57.505 56.400 -0.064 0.000 0.810 126 E CB -0.069 29.578 29.700 -0.088 0.000 0.742 126 E HN 0.355 nan 8.360 nan 0.000 0.466 127 N N -0.797 117.890 118.700 -0.020 0.000 2.398 127 N HA 0.034 4.775 4.740 0.001 0.000 0.188 127 N C 0.299 175.830 175.510 0.035 0.000 1.122 127 N CA 0.669 53.739 53.050 0.033 0.000 0.866 127 N CB 0.784 39.344 38.487 0.121 0.000 0.970 127 N HN 0.203 nan 8.380 nan 0.000 0.462 128 G N 0.631 109.439 108.800 0.013 0.000 2.225 128 G HA2 -0.267 3.694 3.960 0.001 0.000 0.267 128 G HA3 -0.267 3.694 3.960 0.001 0.000 0.267 128 G C -0.745 174.166 174.900 0.019 0.000 1.024 128 G CA 0.145 45.252 45.100 0.011 0.000 0.784 128 G HN 0.312 nan 8.290 nan 0.000 0.507 129 D N -0.003 120.417 120.400 0.035 0.000 2.414 129 D HA 0.331 4.972 4.640 0.001 0.000 0.242 129 D C 1.196 177.501 176.300 0.008 0.000 1.129 129 D CA 0.115 54.138 54.000 0.039 0.000 0.885 129 D CB 0.752 41.604 40.800 0.088 0.000 1.198 129 D HN 0.475 nan 8.370 nan 0.000 0.437 130 E N 0.189 120.384 120.200 -0.009 0.000 2.476 130 E HA 0.075 4.426 4.350 0.001 0.000 0.196 130 E C 0.072 176.629 176.600 -0.072 0.000 1.029 130 E CA 0.001 56.370 56.400 -0.052 0.000 0.896 130 E CB 0.555 30.227 29.700 -0.047 0.000 1.012 130 E HN 0.402 nan 8.360 nan 0.000 0.475 131 E N 0.283 120.474 120.200 -0.014 0.000 2.278 131 E HA 0.315 4.665 4.350 0.001 0.000 0.272 131 E C -1.574 175.090 176.600 0.107 0.000 0.890 131 E CA -0.656 55.746 56.400 0.004 0.000 0.770 131 E CB 1.056 30.748 29.700 -0.013 0.000 1.212 131 E HN 0.068 nan 8.360 nan 0.000 0.415 132 H N 2.126 121.184 119.070 -0.020 0.000 2.966 132 H HA 0.864 5.421 4.556 0.002 0.000 0.330 132 H C -0.460 174.875 175.328 0.010 0.000 1.292 132 H CA 0.487 56.549 56.048 0.023 0.000 1.127 132 H CB 2.043 31.839 29.762 0.058 0.000 1.863 132 H HN 0.707 nan 8.280 nan 0.000 0.543 133 G N -0.455 107.919 108.800 -0.709 0.000 2.399 133 G HA2 0.380 4.341 3.960 0.001 0.000 0.256 133 G HA3 0.380 4.341 3.960 0.001 0.000 0.256 133 G C -1.294 173.357 174.900 -0.415 0.000 1.236 133 G CA -0.020 44.823 45.100 -0.430 0.000 0.914 133 G HN 0.717 nan 8.290 nan 0.000 0.482 134 T N -0.884 113.546 114.554 -0.208 0.000 2.906 134 T HA 0.722 5.073 4.350 0.001 0.000 0.295 134 T C -1.102 173.548 174.700 -0.084 0.000 1.061 134 T CA 0.020 62.033 62.100 -0.146 0.000 1.000 134 T CB 1.646 70.439 68.868 -0.126 0.000 1.103 134 T HN 1.036 nan 8.240 nan 0.000 0.486 135 S N 1.833 117.509 115.700 -0.040 0.000 2.594 135 S HA 0.619 5.089 4.470 0.001 0.000 0.296 135 S C -0.891 173.702 174.600 -0.010 0.000 1.124 135 S CA -0.647 57.553 58.200 0.001 0.000 1.011 135 S CB 1.664 64.898 63.200 0.056 0.000 1.016 135 S HN 0.667 nan 8.310 nan 0.000 0.485 136 V N 4.346 124.215 119.914 -0.075 0.000 2.427 136 V HA 0.629 4.750 4.120 0.001 0.000 0.286 136 V C -0.248 175.828 176.094 -0.030 0.000 1.034 136 V CA -0.421 61.761 62.300 -0.195 0.000 0.893 136 V CB 0.939 32.585 31.823 -0.295 0.000 0.982 136 V HN 1.090 nan 8.190 nan 0.000 0.452 137 H N 2.231 121.223 119.070 -0.129 0.000 3.008 137 H HA 0.655 5.212 4.556 0.001 0.000 0.354 137 H C -1.568 173.727 175.328 -0.055 0.000 1.252 137 H CA -1.040 54.969 56.048 -0.066 0.000 1.117 137 H CB 0.952 30.715 29.762 0.002 0.000 1.857 137 H HN 0.307 nan 8.280 nan 0.000 0.547 138 F N 1.369 121.412 119.950 0.156 0.000 2.427 138 F HA 0.339 4.867 4.527 0.001 0.000 0.352 138 F C 0.055 175.971 175.800 0.193 0.000 1.100 138 F CA -0.429 57.636 58.000 0.108 0.000 1.191 138 F CB 1.238 40.331 39.000 0.155 0.000 1.128 138 F HN 0.363 nan 8.300 nan 0.000 0.533 139 V N 3.581 123.673 119.914 0.298 0.000 2.432 139 V HA 0.449 4.569 4.120 0.001 0.000 0.271 139 V C 0.181 176.429 176.094 0.256 0.000 1.046 139 V CA -0.295 62.169 62.300 0.273 0.000 0.945 139 V CB 0.836 32.768 31.823 0.182 0.000 0.992 139 V HN 0.918 nan 8.190 nan 0.000 0.471 140 T N -0.174 114.512 114.554 0.221 0.000 2.838 140 T HA 0.367 4.718 4.350 0.001 0.000 0.292 140 T C 0.575 175.349 174.700 0.122 0.000 1.113 140 T CA -0.142 62.051 62.100 0.155 0.000 1.008 140 T CB 1.701 70.645 68.868 0.127 0.000 1.259 140 T HN 0.586 nan 8.240 nan 0.000 0.520 141 D N -0.589 119.868 120.400 0.095 0.000 2.309 141 D HA -0.050 4.591 4.640 0.001 0.000 0.212 141 D C 0.405 176.740 176.300 0.058 0.000 0.968 141 D CA 0.539 54.584 54.000 0.076 0.000 0.882 141 D CB -0.589 40.248 40.800 0.062 0.000 0.918 141 D HN 0.776 nan 8.370 nan 0.000 0.503 142 E N -0.492 119.742 120.200 0.056 0.000 2.492 142 E HA 0.030 4.381 4.350 0.001 0.000 0.266 142 E C 0.698 177.313 176.600 0.024 0.000 1.047 142 E CA -0.157 56.265 56.400 0.036 0.000 0.968 142 E CB 0.604 30.324 29.700 0.034 0.000 0.960 142 E HN 0.249 nan 8.360 nan 0.000 0.452 143 L N 0.536 121.764 121.223 0.008 0.000 2.558 143 L HA 0.032 4.373 4.340 0.001 0.000 0.225 143 L C 1.345 178.200 176.870 -0.026 0.000 1.128 143 L CA 0.639 55.478 54.840 -0.002 0.000 0.868 143 L CB -0.461 41.597 42.059 -0.002 0.000 1.006 143 L HN 0.468 nan 8.230 nan 0.000 0.454 144 D N -0.701 119.675 120.400 -0.039 0.000 2.349 144 D HA 0.184 4.824 4.640 0.001 0.000 0.214 144 D C 1.455 177.668 176.300 -0.145 0.000 1.063 144 D CA 0.767 54.718 54.000 -0.082 0.000 0.847 144 D CB 0.722 41.477 40.800 -0.075 0.000 0.933 144 D HN 0.335 nan 8.370 nan 0.000 0.513 145 G N 0.065 108.808 108.800 -0.095 0.000 2.397 145 G HA2 -0.007 3.954 3.960 0.001 0.000 0.211 145 G HA3 -0.007 3.954 3.960 0.001 0.000 0.211 145 G C 0.687 175.600 174.900 0.021 0.000 1.077 145 G CA 0.025 45.057 45.100 -0.113 0.000 0.649 145 G HN 1.285 nan 8.290 nan 0.000 0.511 146 G N -0.743 108.048 108.800 -0.015 0.000 2.339 146 G HA2 0.489 4.450 3.960 0.001 0.000 0.381 146 G HA3 0.489 4.450 3.960 0.001 0.000 0.381 146 G C -3.270 171.710 174.900 0.132 0.000 1.400 146 G CA 0.029 45.218 45.100 0.148 0.000 1.002 146 G HN 0.668 nan 8.290 nan 0.000 0.633 147 P HA 0.320 nan 4.420 nan 0.000 0.264 147 P C 0.368 177.808 177.300 0.233 0.000 1.193 147 P CA -0.251 62.960 63.100 0.186 0.000 0.763 147 P CB 0.888 32.721 31.700 0.222 0.000 0.810 148 V N 5.534 125.525 119.914 0.128 0.000 2.614 148 V HA 0.051 4.172 4.120 0.001 0.000 0.291 148 V C 1.677 177.860 176.094 0.149 0.000 1.049 148 V CA 0.565 62.942 62.300 0.128 0.000 1.038 148 V CB 0.584 32.438 31.823 0.052 0.000 0.980 148 V HN 0.523 nan 8.190 nan 0.000 0.481 149 I N 4.024 124.679 120.570 0.142 0.000 2.927 149 I HA 0.242 4.413 4.170 0.001 0.000 0.268 149 I C 0.008 176.268 176.117 0.238 0.000 1.153 149 I CA 0.841 62.248 61.300 0.178 0.000 1.459 149 I CB 0.498 38.548 38.000 0.084 0.000 1.149 149 I HN 0.431 nan 8.210 nan 0.000 0.443 150 L N 0.368 121.685 121.223 0.156 0.000 2.643 150 L HA 0.397 4.738 4.340 0.001 0.000 0.257 150 L C -1.716 175.196 176.870 0.070 0.000 0.922 150 L CA -0.190 54.752 54.840 0.170 0.000 0.909 150 L CB 1.775 43.944 42.059 0.185 0.000 1.424 150 L HN 0.013 nan 8.230 nan 0.000 0.422 151 Q N 2.775 122.614 119.800 0.066 0.000 2.387 151 Q HA 0.934 5.275 4.340 0.001 0.000 0.273 151 Q C -1.193 174.812 176.000 0.009 0.000 1.089 151 Q CA -0.910 54.901 55.803 0.014 0.000 0.824 151 Q CB 2.529 31.268 28.738 0.001 0.000 1.367 151 Q HN 0.842 nan 8.270 nan 0.000 0.443 152 A N 2.040 124.845 122.820 -0.026 0.000 2.353 152 A HA 0.506 4.826 4.320 0.001 0.000 0.299 152 A C -1.082 176.470 177.584 -0.054 0.000 1.089 152 A CA -0.728 51.293 52.037 -0.027 0.000 0.736 152 A CB 0.848 19.827 19.000 -0.034 0.000 1.195 152 A HN 0.586 nan 8.150 nan 0.000 0.447 153 K N 0.930 121.306 120.400 -0.041 0.000 2.118 153 K HA 0.653 4.974 4.320 0.001 0.000 0.267 153 K C -0.998 175.573 176.600 -0.048 0.000 0.991 153 K CA -0.581 55.675 56.287 -0.051 0.000 0.916 153 K CB 2.111 34.589 32.500 -0.037 0.000 1.041 153 K HN 0.355 nan 8.250 nan 0.000 0.455 154 V N 4.489 124.370 119.914 -0.055 0.000 2.482 154 V HA 0.259 4.380 4.120 0.001 0.000 0.295 154 V C -2.185 173.863 176.094 -0.077 0.000 1.026 154 V CA -1.959 60.312 62.300 -0.049 0.000 0.856 154 V CB 1.592 33.393 31.823 -0.037 0.000 1.001 154 V HN 0.764 nan 8.190 nan 0.000 0.424 155 P HA 0.178 nan 4.420 nan 0.000 0.271 155 P C -0.799 176.232 177.300 -0.448 0.000 1.216 155 P CA 0.066 62.967 63.100 -0.333 0.000 0.776 155 P CB 1.406 32.845 31.700 -0.436 0.000 0.881 156 V N 4.094 123.728 119.914 -0.466 0.000 2.384 156 V HA 0.353 4.473 4.120 0.001 0.000 0.287 156 V C 0.033 175.869 176.094 -0.430 0.000 1.020 156 V CA -0.263 61.843 62.300 -0.323 0.000 0.850 156 V CB 0.315 32.065 31.823 -0.122 0.000 0.987 156 V HN 0.361 nan 8.190 nan 0.000 0.436 157 F N 1.918 121.879 119.950 0.017 0.000 2.523 157 F HA 0.760 5.288 4.527 0.001 0.000 0.329 157 F C 0.747 176.550 175.800 0.006 0.000 1.061 157 F CA -1.105 56.901 58.000 0.011 0.000 0.967 157 F CB 1.417 40.421 39.000 0.008 0.000 1.218 157 F HN 0.537 nan 8.300 nan 0.000 0.480 158 A N 0.937 123.898 122.820 0.235 0.000 2.524 158 A HA 0.443 4.764 4.320 0.001 0.000 0.250 158 A C 1.086 178.728 177.584 0.097 0.000 1.078 158 A CA 0.961 53.069 52.037 0.118 0.000 0.761 158 A CB -0.947 18.105 19.000 0.086 0.000 1.012 158 A HN 1.555 nan 8.150 nan 0.000 0.500 159 G N 2.032 110.871 108.800 0.065 0.000 2.339 159 G HA2 -0.177 3.783 3.960 0.001 0.000 0.209 159 G HA3 -0.177 3.783 3.960 0.001 0.000 0.209 159 G C -0.005 174.923 174.900 0.046 0.000 1.015 159 G CA 0.070 45.198 45.100 0.046 0.000 0.635 159 G HN 0.763 nan 8.290 nan 0.000 0.499 160 D N 2.353 122.795 120.400 0.070 0.000 2.487 160 D HA 0.431 5.072 4.640 0.001 0.000 0.243 160 D C 1.142 177.454 176.300 0.021 0.000 1.154 160 D CA 1.218 55.251 54.000 0.054 0.000 0.876 160 D CB 1.317 42.158 40.800 0.069 0.000 1.161 160 D HN 0.657 nan 8.370 nan 0.000 0.478 161 S N 1.504 117.208 115.700 0.007 0.000 2.738 161 S HA 0.192 4.663 4.470 0.001 0.000 0.284 161 S C 1.193 175.778 174.600 -0.026 0.000 1.146 161 S CA -0.697 57.497 58.200 -0.010 0.000 0.997 161 S CB 1.940 65.133 63.200 -0.011 0.000 1.081 161 S HN 0.366 nan 8.310 nan 0.000 0.553 162 E N 0.748 120.926 120.200 -0.037 0.000 2.097 162 E HA -0.190 4.161 4.350 0.001 0.000 0.196 162 E C 1.054 177.606 176.600 -0.080 0.000 1.000 162 E CA 2.212 58.578 56.400 -0.057 0.000 0.804 162 E CB -0.493 29.178 29.700 -0.048 0.000 0.740 162 E HN 0.719 nan 8.360 nan 0.000 0.454 163 D N 0.202 120.566 120.400 -0.059 0.000 2.091 163 D HA -0.121 4.520 4.640 0.001 0.000 0.199 163 D C 1.502 177.768 176.300 -0.056 0.000 0.980 163 D CA 1.291 55.254 54.000 -0.061 0.000 0.831 163 D CB -0.366 40.410 40.800 -0.040 0.000 0.987 163 D HN 0.240 nan 8.370 nan 0.000 0.460 164 D N 0.400 120.780 120.400 -0.033 0.000 2.133 164 D HA -0.151 4.490 4.640 0.001 0.000 0.195 164 D C 2.178 178.465 176.300 -0.021 0.000 0.997 164 D CA 0.579 54.569 54.000 -0.017 0.000 0.840 164 D CB -0.059 40.744 40.800 0.004 0.000 0.947 164 D HN 0.270 nan 8.370 nan 0.000 0.452 165 I N 0.725 121.277 120.570 -0.030 0.000 2.235 165 I HA -0.223 3.948 4.170 0.001 0.000 0.241 165 I C 2.081 178.159 176.117 -0.065 0.000 1.085 165 I CA 1.162 62.450 61.300 -0.019 0.000 1.378 165 I CB -0.198 37.804 38.000 0.003 0.000 1.076 165 I HN -0.125 nan 8.210 nan 0.000 0.415 166 T N 1.578 116.030 114.554 -0.170 0.000 2.721 166 T HA -0.250 4.101 4.350 0.001 0.000 0.268 166 T C 1.865 176.464 174.700 -0.168 0.000 1.038 166 T CA 1.690 63.601 62.100 -0.315 0.000 1.145 166 T CB -0.494 68.146 68.868 -0.380 0.000 0.858 166 T HN 0.609 nan 8.240 nan 0.000 0.459 167 A N 1.324 124.079 122.820 -0.109 0.000 1.930 167 A HA -0.049 4.272 4.320 0.001 0.000 0.217 167 A C 2.388 179.923 177.584 -0.080 0.000 1.175 167 A CA 1.047 53.035 52.037 -0.082 0.000 0.627 167 A CB -0.365 18.604 19.000 -0.052 0.000 0.815 167 A HN 0.362 nan 8.150 nan 0.000 0.443 168 R N -0.616 119.850 120.500 -0.056 0.000 2.115 168 R HA -0.040 4.301 4.340 0.001 0.000 0.226 168 R C 1.956 178.218 176.300 -0.064 0.000 1.100 168 R CA 1.298 57.373 56.100 -0.043 0.000 0.980 168 R CB -0.407 29.886 30.300 -0.012 0.000 0.875 168 R HN 0.426 nan 8.270 nan 0.000 0.445 169 V N 1.114 120.988 119.914 -0.067 0.000 2.379 169 V HA -0.243 3.878 4.120 0.001 0.000 0.245 169 V C 2.525 178.549 176.094 -0.117 0.000 1.044 169 V CA 1.710 63.962 62.300 -0.079 0.000 1.036 169 V CB -0.492 31.315 31.823 -0.028 0.000 0.664 169 V HN 0.366 nan 8.190 nan 0.000 0.453 170 Q N -0.088 119.621 119.800 -0.152 0.000 2.124 170 Q HA -0.224 4.117 4.340 0.001 0.000 0.202 170 Q C 2.180 177.897 176.000 -0.470 0.000 0.977 170 Q CA 2.273 57.906 55.803 -0.284 0.000 0.850 170 Q CB -0.237 28.344 28.738 -0.262 0.000 0.901 170 Q HN 0.603 nan 8.270 nan 0.000 0.429 171 T N 1.071 115.451 114.554 -0.290 0.000 2.759 171 T HA -0.145 4.206 4.350 0.001 0.000 0.269 171 T C 1.676 176.299 174.700 -0.127 0.000 1.042 171 T CA 1.288 63.265 62.100 -0.205 0.000 1.140 171 T CB -0.072 68.746 68.868 -0.085 0.000 0.864 171 T HN 0.327 nan 8.240 nan 0.000 0.455 172 Q N 0.881 120.616 119.800 -0.109 0.000 2.123 172 Q HA -0.001 4.340 4.340 0.001 0.000 0.199 172 Q C 2.263 178.232 176.000 -0.052 0.000 0.966 172 Q CA 1.065 56.830 55.803 -0.063 0.000 0.845 172 Q CB -0.245 28.454 28.738 -0.065 0.000 0.907 172 Q HN 0.664 nan 8.270 nan 0.000 0.439 173 E N 0.056 120.205 120.200 -0.085 0.000 2.058 173 E HA -0.185 4.165 4.350 0.001 0.000 0.194 173 E C 1.812 178.494 176.600 0.136 0.000 0.997 173 E CA 0.973 57.364 56.400 -0.015 0.000 0.801 173 E CB -0.277 29.415 29.700 -0.013 0.000 0.746 173 E HN 0.622 nan 8.360 nan 0.000 0.450 174 H N -0.420 118.668 119.070 0.030 0.000 2.518 174 H HA -0.042 4.515 4.556 0.001 0.000 0.289 174 H C 1.868 177.205 175.328 0.015 0.000 1.051 174 H CA 0.256 56.325 56.048 0.034 0.000 1.280 174 H CB 0.128 29.904 29.762 0.024 0.000 1.380 174 H HN 0.182 nan 8.280 nan 0.000 0.566 175 A N 1.222 124.110 122.820 0.113 0.000 1.887 175 A HA 0.003 4.324 4.320 0.001 0.000 0.210 175 A C 2.299 179.879 177.584 -0.007 0.000 1.221 175 A CA 0.537 52.598 52.037 0.041 0.000 0.635 175 A CB -0.383 18.630 19.000 0.020 0.000 0.881 175 A HN 0.433 nan 8.150 nan 0.000 0.456 176 I N -4.318 116.241 120.570 -0.018 0.000 2.546 176 I HA -0.085 4.086 4.170 0.001 0.000 0.255 176 I C 2.322 178.406 176.117 -0.055 0.000 1.163 176 I CA 1.345 62.597 61.300 -0.081 0.000 1.457 176 I CB -0.432 37.519 38.000 -0.083 0.000 1.092 176 I HN 0.226 nan 8.210 nan 0.000 0.434 177 Y N 2.613 122.845 120.300 -0.112 0.000 2.133 177 Y HA 0.060 4.610 4.550 0.001 0.000 0.287 177 Y C -0.280 175.526 175.900 -0.158 0.000 1.134 177 Y CA 0.708 58.734 58.100 -0.123 0.000 1.133 177 Y CB -1.891 36.531 38.460 -0.063 0.000 0.987 177 Y HN 0.172 nan 8.280 nan 0.000 0.502 178 P HA -0.170 nan 4.420 nan 0.000 0.218 178 P C 1.903 179.108 177.300 -0.157 0.000 1.148 178 P CA 1.299 64.343 63.100 -0.094 0.000 0.822 178 P CB -0.145 31.515 31.700 -0.067 0.000 0.784 179 L N -0.549 120.536 121.223 -0.229 0.000 2.017 179 L HA -0.125 4.216 4.340 0.001 0.000 0.208 179 L C 2.121 178.534 176.870 -0.761 0.000 1.073 179 L CA 1.905 56.462 54.840 -0.470 0.000 0.745 179 L CB -1.201 40.537 42.059 -0.537 0.000 0.894 179 L HN -0.194 nan 8.230 nan 0.000 0.432 180 V N 0.054 119.604 119.914 -0.606 0.000 2.343 180 V HA -0.314 3.807 4.120 0.001 0.000 0.247 180 V C 2.542 178.577 176.094 -0.098 0.000 1.051 180 V CA 2.225 64.269 62.300 -0.427 0.000 1.036 180 V CB -0.569 31.161 31.823 -0.154 0.000 0.654 180 V HN 0.456 nan 8.190 nan 0.000 0.451 181 I N -0.088 120.430 120.570 -0.086 0.000 2.361 181 I HA -0.227 3.944 4.170 0.001 0.000 0.251 181 I C 2.663 178.821 176.117 0.068 0.000 1.133 181 I CA 1.676 62.964 61.300 -0.020 0.000 1.413 181 I CB -0.381 37.537 38.000 -0.138 0.000 1.073 181 I HN 0.327 nan 8.210 nan 0.000 0.424 182 S N 0.077 115.766 115.700 -0.019 0.000 2.368 182 S HA -0.165 4.306 4.470 0.001 0.000 0.224 182 S C 1.832 176.556 174.600 0.208 0.000 1.029 182 S CA 1.024 59.252 58.200 0.048 0.000 0.988 182 S CB -0.218 62.968 63.200 -0.023 0.000 0.838 182 S HN 0.429 nan 8.310 nan 0.000 0.462 183 W N 0.923 122.266 121.300 0.072 0.000 2.358 183 W HA 0.013 4.674 4.660 0.002 0.000 0.303 183 W C 2.121 178.705 176.519 0.108 0.000 1.208 183 W CA 0.021 57.407 57.345 0.067 0.000 1.274 183 W CB -1.644 27.851 29.460 0.058 0.000 1.138 183 W HN 0.406 nan 8.180 nan 0.000 0.515 184 F N 1.060 121.167 119.950 0.262 0.000 2.113 184 F HA -0.104 4.424 4.527 0.002 0.000 0.297 184 F C 2.387 178.267 175.800 0.134 0.000 1.103 184 F CA 2.455 60.570 58.000 0.191 0.000 1.248 184 F CB -0.736 38.349 39.000 0.140 0.000 0.999 184 F HN -0.163 nan 8.300 nan 0.000 0.475 185 A N -0.338 122.621 122.820 0.232 0.000 1.933 185 A HA -0.195 4.125 4.320 0.001 0.000 0.218 185 A C 1.681 179.279 177.584 0.025 0.000 1.175 185 A CA 1.968 54.072 52.037 0.112 0.000 0.628 185 A CB -0.868 18.205 19.000 0.122 0.000 0.814 185 A HN 0.423 nan 8.150 nan 0.000 0.444 186 D N -1.066 119.368 120.400 0.057 0.000 2.363 186 D HA 0.246 4.886 4.640 0.001 0.000 0.226 186 D C 1.358 177.647 176.300 -0.018 0.000 1.020 186 D CA 1.049 55.069 54.000 0.034 0.000 0.892 186 D CB -0.213 40.635 40.800 0.080 0.000 0.900 186 D HN 0.597 nan 8.370 nan 0.000 0.531 187 G N 1.253 110.004 108.800 -0.082 0.000 2.160 187 G HA2 -0.394 3.566 3.960 0.001 0.000 0.251 187 G HA3 -0.394 3.566 3.960 0.001 0.000 0.251 187 G C 1.137 175.997 174.900 -0.066 0.000 1.008 187 G CA 0.294 45.315 45.100 -0.132 0.000 0.724 187 G HN 0.377 nan 8.290 nan 0.000 0.514 188 R N -1.444 119.049 120.500 -0.012 0.000 2.254 188 R HA 0.360 4.701 4.340 0.001 0.000 0.195 188 R C 0.791 177.120 176.300 0.048 0.000 0.957 188 R CA 0.253 56.346 56.100 -0.012 0.000 1.024 188 R CB 0.423 30.679 30.300 -0.072 0.000 0.952 188 R HN 0.382 nan 8.270 nan 0.000 0.484 189 L N 1.581 122.892 121.223 0.146 0.000 2.305 189 L HA 0.372 4.713 4.340 0.001 0.000 0.284 189 L C -1.033 176.081 176.870 0.407 0.000 1.013 189 L CA -0.076 54.965 54.840 0.335 0.000 0.819 189 L CB 1.010 43.376 42.059 0.513 0.000 1.227 189 L HN -0.138 nan 8.230 nan 0.000 0.417 190 K N 4.845 125.506 120.400 0.435 0.000 2.509 190 K HA 0.602 4.923 4.320 0.001 0.000 0.266 190 K C -1.437 175.308 176.600 0.242 0.000 0.987 190 K CA -0.924 55.556 56.287 0.323 0.000 0.868 190 K CB 2.783 35.368 32.500 0.141 0.000 1.421 190 K HN 0.664 nan 8.250 nan 0.000 0.444 191 M N 2.486 122.048 119.600 -0.063 0.000 2.134 191 M HA 0.361 4.842 4.480 0.001 0.000 0.310 191 M C -1.623 174.679 176.300 0.003 0.000 0.966 191 M CA -0.226 54.951 55.300 -0.205 0.000 0.922 191 M CB 1.166 33.255 32.600 -0.851 0.000 1.537 191 M HN 0.701 nan 8.290 nan 0.000 0.424 192 H N 3.057 122.120 119.070 -0.013 0.000 3.029 192 H HA 0.359 4.915 4.556 0.001 0.000 0.358 192 H C -1.336 174.046 175.328 0.090 0.000 1.129 192 H CA -0.437 55.564 56.048 -0.078 0.000 1.230 192 H CB 1.132 30.737 29.762 -0.263 0.000 1.827 192 H HN 0.986 nan 8.280 nan 0.000 0.530 193 E N 1.835 122.069 120.200 0.056 0.000 2.596 193 E HA -0.240 4.111 4.350 0.001 0.000 0.272 193 E C -0.659 175.989 176.600 0.079 0.000 1.039 193 E CA 0.586 57.029 56.400 0.070 0.000 0.804 193 E CB -1.515 28.241 29.700 0.093 0.000 1.373 193 E HN 0.920 nan 8.360 nan 0.000 0.404 194 N N -1.243 117.492 118.700 0.059 0.000 2.707 194 N HA -0.224 4.516 4.740 0.001 0.000 0.253 194 N C -0.813 174.734 175.510 0.061 0.000 0.998 194 N CA 1.305 54.386 53.050 0.052 0.000 0.751 194 N CB -0.392 38.121 38.487 0.044 0.000 0.920 194 N HN 0.580 nan 8.380 nan 0.000 0.539 195 A N -0.876 122.001 122.820 0.095 0.000 2.572 195 A HA 0.876 5.197 4.320 0.001 0.000 0.295 195 A C -0.641 177.004 177.584 0.102 0.000 1.072 195 A CA -0.160 51.896 52.037 0.031 0.000 0.691 195 A CB 1.410 20.347 19.000 -0.106 0.000 1.291 195 A HN 0.429 nan 8.150 nan 0.000 0.404 196 A N 0.264 123.119 122.820 0.058 0.000 2.309 196 A HA 0.659 4.980 4.320 0.001 0.000 0.298 196 A C -1.304 176.302 177.584 0.035 0.000 1.165 196 A CA -0.110 52.100 52.037 0.289 0.000 0.821 196 A CB -0.056 19.190 19.000 0.410 0.000 1.102 196 A HN 0.835 nan 8.150 nan 0.000 0.500 197 W N 1.863 123.273 121.300 0.183 0.000 2.619 197 W HA 0.546 5.207 4.660 0.001 0.000 0.327 197 W C -0.872 175.716 176.519 0.115 0.000 1.027 197 W CA -0.462 56.957 57.345 0.123 0.000 1.233 197 W CB 1.730 31.270 29.460 0.133 0.000 1.370 197 W HN 0.490 nan 8.180 nan 0.000 0.453 198 L N 5.347 126.687 121.223 0.195 0.000 2.305 198 L HA 0.478 4.819 4.340 0.001 0.000 0.284 198 L C 0.189 177.054 176.870 -0.009 0.000 1.013 198 L CA -0.188 54.652 54.840 0.001 0.000 0.819 198 L CB 0.820 42.734 42.059 -0.241 0.000 1.227 198 L HN 0.543 nan 8.230 nan 0.000 0.417 199 D N 4.467 124.852 120.400 -0.025 0.000 2.723 199 D HA -0.201 4.440 4.640 0.001 0.000 0.236 199 D C 1.046 177.387 176.300 0.069 0.000 1.138 199 D CA 1.339 55.330 54.000 -0.016 0.000 0.676 199 D CB -1.122 39.630 40.800 -0.080 0.000 1.069 199 D HN 1.223 nan 8.370 nan 0.000 0.430 200 G N -0.210 108.683 108.800 0.154 0.000 2.155 200 G HA2 -0.348 3.612 3.960 0.001 0.000 0.257 200 G HA3 -0.348 3.612 3.960 0.001 0.000 0.257 200 G C 0.101 175.240 174.900 0.400 0.000 0.983 200 G CA 0.665 45.901 45.100 0.226 0.000 0.676 200 G HN 0.513 nan 8.290 nan 0.000 0.528 201 Q N -0.500 119.518 119.800 0.363 0.000 2.330 201 Q HA 0.421 4.762 4.340 0.001 0.000 0.269 201 Q C 0.276 176.282 176.000 0.010 0.000 1.022 201 Q CA -0.924 55.029 55.803 0.251 0.000 0.796 201 Q CB 1.840 30.637 28.738 0.099 0.000 1.271 201 Q HN 0.327 nan 8.270 nan 0.000 0.450 202 R N 3.382 123.568 120.500 -0.524 0.000 2.484 202 R HA 0.112 4.453 4.340 0.001 0.000 0.293 202 R C -0.787 175.191 176.300 -0.536 0.000 1.023 202 R CA 0.121 55.462 56.100 -1.266 0.000 1.037 202 R CB 0.240 29.593 30.300 -1.580 0.000 0.951 202 R HN 0.588 nan 8.270 nan 0.000 0.418 203 L N 7.394 128.371 121.223 -0.411 0.000 2.371 203 L HA 0.358 4.699 4.340 0.001 0.000 0.272 203 L C -1.464 175.308 176.870 -0.164 0.000 1.124 203 L CA -2.005 52.737 54.840 -0.163 0.000 0.816 203 L CB 1.029 43.076 42.059 -0.021 0.000 1.129 203 L HN 0.577 nan 8.230 nan 0.000 0.448 204 P HA 0.111 nan 4.420 nan 0.000 0.271 204 P C -2.314 174.946 177.300 -0.066 0.000 1.244 204 P CA -1.250 61.794 63.100 -0.093 0.000 0.793 204 P CB -0.006 31.647 31.700 -0.078 0.000 0.984 205 P HA -0.172 nan 4.420 nan 0.000 0.217 205 P C 1.378 178.660 177.300 -0.030 0.000 1.148 205 P CA 1.686 64.759 63.100 -0.045 0.000 0.828 205 P CB -0.146 31.525 31.700 -0.048 0.000 0.783 206 Q N -0.415 119.368 119.800 -0.029 0.000 2.246 206 Q HA 0.222 4.563 4.340 0.001 0.000 0.202 206 Q C 0.749 176.757 176.000 0.013 0.000 0.883 206 Q CA 0.631 56.424 55.803 -0.018 0.000 0.952 206 Q CB -0.512 28.208 28.738 -0.031 0.000 1.078 206 Q HN 0.117 nan 8.270 nan 0.000 0.493 207 G N 1.439 110.258 108.800 0.031 0.000 2.728 207 G HA2 -0.330 3.631 3.960 0.001 0.000 0.294 207 G HA3 -0.330 3.631 3.960 0.001 0.000 0.294 207 G C -1.015 173.954 174.900 0.115 0.000 1.342 207 G CA -0.415 44.743 45.100 0.096 0.000 0.866 207 G HN 0.413 nan 8.290 nan 0.000 0.534 208 Y N 1.225 121.574 120.300 0.083 0.000 2.865 208 Y HA 0.364 4.915 4.550 0.001 0.000 0.338 208 Y C 0.796 176.731 175.900 0.059 0.000 1.269 208 Y CA 1.325 59.470 58.100 0.075 0.000 1.585 208 Y CB -0.190 38.371 38.460 0.170 0.000 1.224 208 Y HN 1.390 nan 8.280 nan 0.000 0.554 209 A N 0.000 122.484 122.820 -0.560 0.000 2.254 209 A HA 0.000 4.321 4.320 0.001 0.000 0.244 209 A CA 0.000 51.764 52.037 -0.455 0.000 0.836 209 A CB 0.000 18.865 19.000 -0.225 0.000 0.831 209 A HN 0.000 nan 8.150 nan 0.000 0.486