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 2wvj_1_B DATA FIRST_RESID 18 DATA SEQUENCE RGQIQVILGP MFSGKSTELM RRVRRFQIAQ YKCLVIKYAK DTRXXXXXXX DATA SEQUENCE XXXXXXXALP ACLLRDVAQE ALGVAVIGID EGQFFPDIVE FCEAMANAGK DATA SEQUENCE TVIVAALDGT FQRKPFGAIL NLVPLAESVV KLTAVCMECF REAAYSKRLG DATA SEQUENCE TEKEVEVIGG ADKYHSVCRL CYFKK 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 18 R HA 0.000 nan 4.340 nan 0.000 0.208 18 R C 0.000 176.287 176.300 -0.022 0.000 0.893 18 R CA 0.000 56.097 56.100 -0.005 0.000 0.921 18 R CB 0.000 30.306 30.300 0.009 0.000 0.687 19 G N 1.226 110.003 108.800 -0.038 0.000 2.522 19 G HA2 0.514 4.470 3.960 -0.007 0.000 0.304 19 G HA3 0.514 4.470 3.960 -0.007 0.000 0.304 19 G C -1.057 173.808 174.900 -0.058 0.000 1.210 19 G CA -0.103 44.959 45.100 -0.063 0.000 0.960 19 G HN 0.402 nan 8.290 nan 0.000 0.497 20 Q N -1.069 118.686 119.800 -0.075 0.000 2.503 20 Q HA 0.323 4.659 4.340 -0.007 0.000 0.268 20 Q C -1.742 174.219 176.000 -0.066 0.000 0.982 20 Q CA -0.567 55.200 55.803 -0.060 0.000 0.907 20 Q CB 2.390 31.095 28.738 -0.054 0.000 1.467 20 Q HN 0.513 nan 8.270 nan 0.000 0.394 21 I N 2.683 123.226 120.570 -0.045 0.000 2.406 21 I HA 0.351 4.516 4.170 -0.007 0.000 0.290 21 I C -0.578 175.524 176.117 -0.024 0.000 0.999 21 I CA -0.521 60.757 61.300 -0.038 0.000 1.124 21 I CB 1.906 39.888 38.000 -0.030 0.000 1.289 21 I HN 0.408 nan 8.210 nan 0.000 0.441 22 Q N 5.278 125.066 119.800 -0.020 0.000 2.337 22 Q HA 0.675 5.011 4.340 -0.007 0.000 0.266 22 Q C -1.256 174.738 176.000 -0.009 0.000 1.023 22 Q CA -0.896 54.902 55.803 -0.008 0.000 0.829 22 Q CB 3.366 32.107 28.738 0.004 0.000 1.306 22 Q HN 0.393 nan 8.270 nan 0.000 0.449 23 V N 3.821 123.730 119.914 -0.008 0.000 2.444 23 V HA 0.439 4.554 4.120 -0.007 0.000 0.294 23 V C -0.542 175.545 176.094 -0.013 0.000 1.022 23 V CA -0.596 61.697 62.300 -0.012 0.000 0.850 23 V CB 1.444 33.259 31.823 -0.014 0.000 0.992 23 V HN 0.658 nan 8.190 nan 0.000 0.426 24 I N 6.385 126.945 120.570 -0.016 0.000 2.337 24 I HA 0.422 4.587 4.170 -0.007 0.000 0.285 24 I C -0.207 175.893 176.117 -0.029 0.000 1.041 24 I CA -0.002 61.288 61.300 -0.017 0.000 1.199 24 I CB 0.771 38.765 38.000 -0.011 0.000 1.370 24 I HN 0.370 nan 8.210 nan 0.000 0.470 25 L N 5.269 126.474 121.223 -0.030 0.000 2.376 25 L HA 0.976 5.312 4.340 -0.007 0.000 0.267 25 L C 0.615 177.461 176.870 -0.041 0.000 1.035 25 L CA -0.603 54.213 54.840 -0.039 0.000 0.800 25 L CB 1.703 43.743 42.059 -0.031 0.000 1.290 25 L HN 0.747 nan 8.230 nan 0.000 0.462 26 G N -0.020 108.751 108.800 -0.049 0.000 2.352 26 G HA2 0.206 4.162 3.960 -0.007 0.000 0.302 26 G HA3 0.206 4.162 3.960 -0.007 0.000 0.302 26 G C -3.274 171.590 174.900 -0.059 0.000 1.370 26 G CA -0.752 44.316 45.100 -0.054 0.000 0.918 26 G HN 0.321 nan 8.290 nan 0.000 0.610 27 P HA 0.378 nan 4.420 nan 0.000 0.279 27 P C 0.407 177.647 177.300 -0.101 0.000 1.282 27 P CA -0.464 62.607 63.100 -0.049 0.000 0.788 27 P CB 0.579 32.266 31.700 -0.022 0.000 1.139 28 M N -0.571 118.913 119.600 -0.192 0.000 2.250 28 M HA 0.071 4.547 4.480 -0.007 0.000 0.325 28 M C 0.358 176.462 176.300 -0.326 0.000 1.084 28 M CA 0.926 55.923 55.300 -0.505 0.000 1.161 28 M CB -0.870 31.147 32.600 -0.972 0.000 1.481 28 M HN 0.396 nan 8.290 nan 0.000 0.449 29 F N -1.260 118.705 119.950 0.025 0.000 2.884 29 F HA -0.286 4.235 4.527 -0.010 0.000 0.294 29 F C 1.426 177.238 175.800 0.020 0.000 0.723 29 F CA 0.434 58.454 58.000 0.033 0.000 1.294 29 F CB -2.329 36.702 39.000 0.052 0.000 1.551 29 F HN 0.723 nan 8.300 nan 0.000 0.363 30 S N -0.385 115.374 115.700 0.099 0.000 2.556 30 S HA 0.487 4.953 4.470 -0.007 0.000 0.216 30 S C 1.513 176.139 174.600 0.045 0.000 0.970 30 S CA 0.482 58.719 58.200 0.062 0.000 0.912 30 S CB 0.862 64.072 63.200 0.016 0.000 0.790 30 S HN 1.667 nan 8.310 nan 0.000 0.504 31 G N 2.121 110.951 108.800 0.051 0.000 2.225 31 G HA2 -0.293 3.663 3.960 -0.007 0.000 0.264 31 G HA3 -0.293 3.663 3.960 -0.007 0.000 0.264 31 G C 0.600 175.511 174.900 0.019 0.000 1.060 31 G CA 0.469 45.593 45.100 0.040 0.000 0.833 31 G HN 0.543 nan 8.290 nan 0.000 0.498 32 K N 0.050 120.452 120.400 0.002 0.000 2.063 32 K HA -0.089 4.227 4.320 -0.007 0.000 0.208 32 K C 2.633 179.235 176.600 0.003 0.000 1.048 32 K CA 1.719 58.002 56.287 -0.007 0.000 0.928 32 K CB -0.203 32.279 32.500 -0.029 0.000 0.713 32 K HN 0.412 nan 8.250 nan 0.000 0.442 33 S N 0.524 116.230 115.700 0.010 0.000 2.383 33 S HA -0.096 4.369 4.470 -0.007 0.000 0.227 33 S C 2.018 176.633 174.600 0.025 0.000 1.026 33 S CA 1.528 59.740 58.200 0.021 0.000 0.981 33 S CB -0.295 62.922 63.200 0.028 0.000 0.818 33 S HN 0.325 nan 8.310 nan 0.000 0.472 34 T N 1.848 116.417 114.554 0.026 0.000 2.737 34 T HA -0.097 4.249 4.350 -0.007 0.000 0.265 34 T C 1.886 176.600 174.700 0.023 0.000 1.038 34 T CA 1.576 63.692 62.100 0.027 0.000 1.144 34 T CB -0.328 68.558 68.868 0.029 0.000 0.866 34 T HN 0.398 nan 8.240 nan 0.000 0.434 35 E N 1.155 121.367 120.200 0.019 0.000 2.106 35 E HA -0.078 4.267 4.350 -0.007 0.000 0.192 35 E C 1.991 178.604 176.600 0.021 0.000 0.984 35 E CA 0.629 57.039 56.400 0.016 0.000 0.806 35 E CB -0.578 29.128 29.700 0.011 0.000 0.750 35 E HN 0.365 nan 8.360 nan 0.000 0.458 36 L N -0.176 121.059 121.223 0.021 0.000 2.012 36 L HA -0.151 4.184 4.340 -0.007 0.000 0.210 36 L C 2.072 178.963 176.870 0.036 0.000 1.073 36 L CA 1.923 56.779 54.840 0.026 0.000 0.748 36 L CB -0.547 41.525 42.059 0.020 0.000 0.891 36 L HN 0.186 nan 8.230 nan 0.000 0.431 37 M N -0.627 118.993 119.600 0.033 0.000 2.159 37 M HA -0.166 4.310 4.480 -0.007 0.000 0.263 37 M C 2.441 178.764 176.300 0.039 0.000 1.063 37 M CA 1.491 56.813 55.300 0.038 0.000 1.110 37 M CB -1.347 31.273 32.600 0.033 0.000 1.374 37 M HN 0.375 nan 8.290 nan 0.000 0.411 38 R N 0.272 120.790 120.500 0.030 0.000 2.083 38 R HA -0.152 4.183 4.340 -0.007 0.000 0.237 38 R C 2.302 178.618 176.300 0.027 0.000 1.137 38 R CA 1.672 57.785 56.100 0.022 0.000 0.951 38 R CB -0.050 30.258 30.300 0.013 0.000 0.851 38 R HN 0.320 nan 8.270 nan 0.000 0.434 39 R N -0.329 120.197 120.500 0.043 0.000 2.075 39 R HA -0.073 4.262 4.340 -0.007 0.000 0.232 39 R C 2.313 178.712 176.300 0.165 0.000 1.126 39 R CA 1.451 57.597 56.100 0.076 0.000 0.963 39 R CB -0.245 30.111 30.300 0.093 0.000 0.858 39 R HN 0.128 nan 8.270 nan 0.000 0.435 40 V N 1.011 121.010 119.914 0.140 0.000 2.358 40 V HA -0.225 3.890 4.120 -0.007 0.000 0.246 40 V C 2.265 178.458 176.094 0.165 0.000 1.047 40 V CA 1.674 64.074 62.300 0.166 0.000 1.035 40 V CB -0.460 31.413 31.823 0.084 0.000 0.658 40 V HN 0.293 nan 8.190 nan 0.000 0.452 41 R N -0.373 120.184 120.500 0.096 0.000 2.115 41 R HA -0.100 4.235 4.340 -0.007 0.000 0.230 41 R C 2.510 178.841 176.300 0.051 0.000 1.111 41 R CA 1.084 57.228 56.100 0.072 0.000 0.976 41 R CB -0.314 30.012 30.300 0.043 0.000 0.870 41 R HN 0.473 nan 8.270 nan 0.000 0.445 42 R N -0.323 120.178 120.500 0.002 0.000 2.091 42 R HA -0.147 4.189 4.340 -0.007 0.000 0.238 42 R C 1.866 178.077 176.300 -0.148 0.000 1.136 42 R CA 1.708 57.737 56.100 -0.119 0.000 0.959 42 R CB -0.242 29.905 30.300 -0.254 0.000 0.856 42 R HN 0.191 nan 8.270 nan 0.000 0.437 43 F N 0.166 120.109 119.950 -0.012 0.000 2.187 43 F HA -0.091 4.432 4.527 -0.008 0.000 0.295 43 F C 2.790 178.693 175.800 0.172 0.000 1.091 43 F CA 0.959 58.958 58.000 -0.002 0.000 1.308 43 F CB -0.234 38.623 39.000 -0.239 0.000 1.030 43 F HN 0.042 nan 8.300 nan 0.000 0.487 44 Q N 0.378 120.349 119.800 0.285 0.000 2.096 44 Q HA -0.225 4.110 4.340 -0.007 0.000 0.204 44 Q C 2.335 178.426 176.000 0.152 0.000 0.982 44 Q CA 1.375 57.300 55.803 0.204 0.000 0.850 44 Q CB -0.215 28.603 28.738 0.133 0.000 0.901 44 Q HN 0.346 nan 8.270 nan 0.000 0.422 45 I N 0.430 121.067 120.570 0.112 0.000 2.454 45 I HA -0.160 4.005 4.170 -0.007 0.000 0.254 45 I C 1.453 177.616 176.117 0.076 0.000 1.156 45 I CA 1.137 62.479 61.300 0.070 0.000 1.433 45 I CB -0.637 37.385 38.000 0.037 0.000 1.082 45 I HN 0.172 nan 8.210 nan 0.000 0.432 46 A N -0.038 122.858 122.820 0.127 0.000 2.370 46 A HA 0.081 4.396 4.320 -0.007 0.000 0.238 46 A C 0.818 178.461 177.584 0.098 0.000 1.289 46 A CA -0.055 52.059 52.037 0.128 0.000 0.885 46 A CB -0.132 18.980 19.000 0.187 0.000 0.961 46 A HN 0.534 nan 8.150 nan 0.000 0.499 47 Q N -2.603 117.256 119.800 0.099 0.000 2.493 47 Q HA -0.207 4.129 4.340 -0.007 0.000 0.260 47 Q C -1.032 174.970 176.000 0.002 0.000 0.905 47 Q CA 0.898 56.719 55.803 0.031 0.000 1.140 47 Q CB -2.811 25.909 28.738 -0.030 0.000 1.435 47 Q HN 0.757 nan 8.270 nan 0.000 0.581 48 Y N 0.950 121.302 120.300 0.086 0.000 2.346 48 Y HA 0.180 4.726 4.550 -0.007 0.000 0.330 48 Y C 1.372 177.301 175.900 0.048 0.000 1.178 48 Y CA 0.175 58.322 58.100 0.079 0.000 1.331 48 Y CB 0.719 39.261 38.460 0.137 0.000 1.253 48 Y HN -0.167 nan 8.280 nan 0.000 0.529 49 K N 2.876 123.378 120.400 0.171 0.000 2.339 49 K HA 0.316 4.632 4.320 -0.007 0.000 0.286 49 K C -1.077 175.580 176.600 0.095 0.000 1.050 49 K CA -0.147 56.202 56.287 0.103 0.000 0.956 49 K CB 0.297 32.832 32.500 0.058 0.000 0.990 49 K HN 0.574 nan 8.250 nan 0.000 0.475 50 C N 3.548 122.891 119.300 0.072 0.000 2.634 50 C HA 0.612 5.067 4.460 -0.007 0.000 0.313 50 C C -0.942 174.067 174.990 0.032 0.000 1.198 50 C CA -1.006 58.039 59.018 0.045 0.000 1.605 50 C CB 0.967 28.745 27.740 0.064 0.000 2.196 50 C HN 0.737 nan 8.230 nan 0.000 0.486 51 L N 2.921 124.155 121.223 0.018 0.000 2.431 51 L HA 0.863 5.198 4.340 -0.007 0.000 0.266 51 L C -1.099 175.779 176.870 0.014 0.000 0.978 51 L CA -0.131 54.721 54.840 0.020 0.000 0.822 51 L CB 1.839 43.913 42.059 0.025 0.000 1.310 51 L HN 0.511 nan 8.230 nan 0.000 0.409 52 V N 5.896 125.819 119.914 0.015 0.000 2.459 52 V HA 0.551 4.666 4.120 -0.007 0.000 0.295 52 V C -0.119 175.977 176.094 0.004 0.000 1.029 52 V CA -0.385 61.922 62.300 0.011 0.000 0.874 52 V CB 1.676 33.512 31.823 0.022 0.000 0.985 52 V HN 0.628 nan 8.190 nan 0.000 0.438 53 I N 4.305 124.865 120.570 -0.017 0.000 2.404 53 I HA 0.568 4.734 4.170 -0.007 0.000 0.293 53 I C -0.229 175.917 176.117 0.048 0.000 0.992 53 I CA -0.509 60.773 61.300 -0.029 0.000 1.149 53 I CB 1.821 39.716 38.000 -0.175 0.000 1.315 53 I HN 0.550 nan 8.210 nan 0.000 0.446 54 K N 4.572 125.048 120.400 0.128 0.000 2.328 54 K HA 0.387 4.703 4.320 -0.007 0.000 0.246 54 K C -1.235 175.580 176.600 0.358 0.000 0.955 54 K CA -0.673 55.737 56.287 0.206 0.000 0.817 54 K CB 1.466 34.031 32.500 0.108 0.000 1.208 54 K HN 0.413 nan 8.250 nan 0.000 0.432 55 Y N 3.090 123.508 120.300 0.195 0.000 2.436 55 Y HA 0.251 4.797 4.550 -0.008 0.000 0.336 55 Y C 0.738 176.577 175.900 -0.102 0.000 1.049 55 Y CA 0.189 58.258 58.100 -0.052 0.000 1.294 55 Y CB 0.899 39.215 38.460 -0.241 0.000 1.179 55 Y HN 0.779 nan 8.280 nan 0.000 0.520 56 A N 5.849 128.313 122.820 -0.592 0.000 1.930 56 A HA -0.126 4.189 4.320 -0.007 0.000 0.217 56 A C 1.764 178.990 177.584 -0.598 0.000 1.175 56 A CA 1.301 53.058 52.037 -0.467 0.000 0.627 56 A CB -0.294 18.516 19.000 -0.316 0.000 0.815 56 A HN 0.804 nan 8.150 nan 0.000 0.443 57 K N 0.037 119.778 120.400 -1.099 0.000 2.546 57 K HA 0.020 4.336 4.320 -0.007 0.000 0.198 57 K C -0.600 175.723 176.600 -0.462 0.000 1.028 57 K CA 0.160 56.020 56.287 -0.712 0.000 1.150 57 K CB 0.053 32.159 32.500 -0.657 0.000 0.876 57 K HN 0.252 nan 8.250 nan 0.000 0.508 58 D N 1.464 121.637 120.400 -0.377 0.000 2.438 58 D HA 0.020 4.655 4.640 -0.007 0.000 0.257 58 D C -0.297 175.945 176.300 -0.097 0.000 1.148 58 D CA -0.236 53.672 54.000 -0.155 0.000 0.902 58 D CB 1.029 41.804 40.800 -0.041 0.000 1.062 58 D HN 0.053 nan 8.370 nan 0.000 0.518 59 T N 0.472 114.978 114.554 -0.080 0.000 3.221 59 T HA 0.382 4.728 4.350 -0.007 0.000 0.246 59 T C 0.799 175.490 174.700 -0.015 0.000 0.952 59 T CA -0.630 61.440 62.100 -0.049 0.000 0.994 59 T CB 0.223 69.056 68.868 -0.057 0.000 1.127 59 T HN 0.086 nan 8.240 nan 0.000 0.549 76 L N 3.117 124.351 121.223 0.017 0.000 2.418 76 L HA 0.304 4.640 4.340 -0.007 0.000 0.274 76 L C -1.780 175.108 176.870 0.029 0.000 1.135 76 L CA -1.468 53.381 54.840 0.016 0.000 0.870 76 L CB 1.102 43.166 42.059 0.009 0.000 1.154 76 L HN 0.393 nan 8.230 nan 0.000 0.462 77 P HA 0.318 nan 4.420 nan 0.000 0.275 77 P C -1.131 176.196 177.300 0.046 0.000 1.227 77 P CA -0.281 62.833 63.100 0.024 0.000 0.781 77 P CB 1.673 33.358 31.700 -0.025 0.000 0.906 78 A N 1.762 124.650 122.820 0.114 0.000 2.612 78 A HA 0.488 4.804 4.320 -0.007 0.000 0.293 78 A C 0.372 178.081 177.584 0.207 0.000 1.075 78 A CA -0.473 51.670 52.037 0.177 0.000 0.680 78 A CB 0.494 19.625 19.000 0.219 0.000 1.279 78 A HN 0.497 nan 8.150 nan 0.000 0.411 79 C N -0.053 119.336 119.300 0.149 0.000 2.689 79 C HA 0.509 4.965 4.460 -0.007 0.000 0.336 79 C C 0.338 175.466 174.990 0.230 0.000 1.304 79 C CA 0.300 59.371 59.018 0.087 0.000 1.860 79 C CB -0.901 26.845 27.740 0.010 0.000 2.405 79 C HN 0.604 nan 8.230 nan 0.000 0.557 80 L N 0.361 121.757 121.223 0.288 0.000 2.408 80 L HA 0.371 4.706 4.340 -0.007 0.000 0.268 80 L C 0.479 177.437 176.870 0.147 0.000 0.986 80 L CA -0.417 54.587 54.840 0.273 0.000 0.820 80 L CB 1.807 43.949 42.059 0.138 0.000 1.303 80 L HN 0.121 nan 8.230 nan 0.000 0.411 81 L N 2.031 123.230 121.223 -0.040 0.000 2.141 81 L HA -0.076 4.259 4.340 -0.007 0.000 0.209 81 L C 2.607 179.325 176.870 -0.253 0.000 1.094 81 L CA 0.995 55.513 54.840 -0.535 0.000 0.763 81 L CB -0.418 40.938 42.059 -1.170 0.000 0.908 81 L HN 0.719 nan 8.230 nan 0.000 0.437 82 R N 0.681 121.179 120.500 -0.004 0.000 2.119 82 R HA -0.243 4.092 4.340 -0.007 0.000 0.246 82 R C 1.369 177.708 176.300 0.064 0.000 1.146 82 R CA 2.227 58.380 56.100 0.090 0.000 0.962 82 R CB -0.372 29.980 30.300 0.086 0.000 0.863 82 R HN 0.325 nan 8.270 nan 0.000 0.442 83 D N -0.371 120.051 120.400 0.036 0.000 2.384 83 D HA -0.062 4.573 4.640 -0.007 0.000 0.222 83 D C 1.156 177.472 176.300 0.028 0.000 0.976 83 D CA 0.714 54.735 54.000 0.035 0.000 0.915 83 D CB 0.430 41.253 40.800 0.037 0.000 0.896 83 D HN 0.151 nan 8.370 nan 0.000 0.523 84 V N -0.349 119.576 119.914 0.018 0.000 3.382 84 V HA 0.199 4.315 4.120 -0.007 0.000 0.296 84 V C 1.864 178.023 176.094 0.109 0.000 1.529 84 V CA 0.506 62.818 62.300 0.019 0.000 1.048 84 V CB 0.818 32.602 31.823 -0.066 0.000 0.878 84 V HN 0.085 nan 8.190 nan 0.000 0.442 85 A N -0.378 122.559 122.820 0.195 0.000 2.024 85 A HA -0.233 4.082 4.320 -0.007 0.000 0.220 85 A C 2.011 179.675 177.584 0.133 0.000 1.164 85 A CA 1.700 53.918 52.037 0.302 0.000 0.643 85 A CB -0.190 18.972 19.000 0.269 0.000 0.806 85 A HN 0.533 nan 8.150 nan 0.000 0.451 86 Q N -0.871 118.980 119.800 0.085 0.000 2.137 86 Q HA -0.131 4.205 4.340 -0.007 0.000 0.198 86 Q C 1.854 177.879 176.000 0.041 0.000 0.960 86 Q CA 1.388 57.220 55.803 0.047 0.000 0.847 86 Q CB -0.166 28.593 28.738 0.036 0.000 0.915 86 Q HN 0.716 nan 8.270 nan 0.000 0.448 87 E N 1.224 121.454 120.200 0.050 0.000 2.077 87 E HA -0.121 4.224 4.350 -0.007 0.000 0.193 87 E C 1.814 178.443 176.600 0.049 0.000 0.989 87 E CA 1.292 57.717 56.400 0.042 0.000 0.800 87 E CB -0.350 29.372 29.700 0.038 0.000 0.746 87 E HN 0.350 nan 8.360 nan 0.000 0.452 88 A N 0.474 123.344 122.820 0.083 0.000 1.930 88 A HA -0.125 4.191 4.320 -0.007 0.000 0.217 88 A C 1.907 179.501 177.584 0.016 0.000 1.175 88 A CA 0.911 53.000 52.037 0.088 0.000 0.627 88 A CB -0.425 18.715 19.000 0.234 0.000 0.815 88 A HN 0.175 nan 8.150 nan 0.000 0.443 89 L N -0.169 121.056 121.223 0.003 0.000 2.265 89 L HA -0.076 4.260 4.340 -0.007 0.000 0.215 89 L C 2.377 179.240 176.870 -0.012 0.000 1.117 89 L CA 1.639 56.465 54.840 -0.024 0.000 0.782 89 L CB -1.382 40.665 42.059 -0.020 0.000 0.914 89 L HN 0.422 nan 8.230 nan 0.000 0.441 90 G N -1.559 107.243 108.800 0.003 0.000 2.985 90 G HA2 0.234 4.190 3.960 -0.007 0.000 0.209 90 G HA3 0.234 4.190 3.960 -0.007 0.000 0.209 90 G C 0.483 175.388 174.900 0.009 0.000 1.165 90 G CA 0.721 45.824 45.100 0.006 0.000 0.776 90 G HN 0.233 nan 8.290 nan 0.000 0.541 91 V N -3.847 116.072 119.914 0.008 0.000 3.103 91 V HA 0.878 4.993 4.120 -0.007 0.000 0.318 91 V C 0.899 176.996 176.094 0.005 0.000 1.114 91 V CA -0.234 62.075 62.300 0.014 0.000 1.020 91 V CB 1.460 33.294 31.823 0.017 0.000 1.085 91 V HN 0.062 nan 8.190 nan 0.000 0.446 92 A N 1.196 124.034 122.820 0.029 0.000 1.997 92 A HA 0.588 4.903 4.320 -0.007 0.000 0.212 92 A C 0.746 178.266 177.584 -0.107 0.000 1.178 92 A CA 0.750 52.802 52.037 0.026 0.000 0.698 92 A CB 0.020 19.148 19.000 0.213 0.000 0.842 92 A HN 1.015 nan 8.150 nan 0.000 0.458 93 V N 1.070 120.904 119.914 -0.133 0.000 2.531 93 V HA 0.449 4.565 4.120 -0.007 0.000 0.301 93 V C -1.084 174.932 176.094 -0.129 0.000 1.034 93 V CA -0.328 61.815 62.300 -0.261 0.000 0.865 93 V CB 1.491 33.050 31.823 -0.439 0.000 0.995 93 V HN 0.337 nan 8.190 nan 0.000 0.424 94 I N 3.840 124.341 120.570 -0.115 0.000 2.389 94 I HA 0.664 4.829 4.170 -0.007 0.000 0.288 94 I C 0.699 176.799 176.117 -0.029 0.000 0.999 94 I CA -0.266 61.015 61.300 -0.032 0.000 1.129 94 I CB 1.916 39.935 38.000 0.031 0.000 1.288 94 I HN 0.701 nan 8.210 nan 0.000 0.444 95 G N 6.839 115.631 108.800 -0.013 0.000 2.356 95 G HA2 0.790 4.746 3.960 -0.007 0.000 0.322 95 G HA3 0.790 4.746 3.960 -0.007 0.000 0.322 95 G C -0.793 174.097 174.900 -0.017 0.000 1.125 95 G CA -0.422 44.673 45.100 -0.009 0.000 0.885 95 G HN 0.504 nan 8.290 nan 0.000 0.467 96 I N 1.548 122.103 120.570 -0.025 0.000 2.439 96 I HA 0.203 4.369 4.170 -0.007 0.000 0.285 96 I C -1.114 175.007 176.117 0.006 0.000 1.021 96 I CA -0.695 60.572 61.300 -0.055 0.000 1.091 96 I CB 2.270 40.185 38.000 -0.142 0.000 1.242 96 I HN 0.375 nan 8.210 nan 0.000 0.439 97 D N 5.643 126.080 120.400 0.061 0.000 2.177 97 D HA 0.249 4.884 4.640 -0.007 0.000 0.247 97 D C -0.156 176.248 176.300 0.174 0.000 1.063 97 D CA 0.277 54.332 54.000 0.091 0.000 0.867 97 D CB 0.878 41.731 40.800 0.089 0.000 1.168 97 D HN 0.539 nan 8.370 nan 0.000 0.445 98 E N 1.732 121.987 120.200 0.093 0.000 2.271 98 E HA -0.197 4.149 4.350 -0.007 0.000 0.223 98 E C 0.944 177.584 176.600 0.067 0.000 1.223 98 E CA 0.388 56.823 56.400 0.059 0.000 0.704 98 E CB -1.346 28.481 29.700 0.211 0.000 1.194 98 E HN 0.689 nan 8.360 nan 0.000 0.375 99 G N 1.354 110.175 108.800 0.035 0.000 2.498 99 G HA2 -0.335 3.620 3.960 -0.007 0.000 0.219 99 G HA3 -0.335 3.620 3.960 -0.007 0.000 0.219 99 G C 1.485 176.358 174.900 -0.045 0.000 1.119 99 G CA 0.946 46.105 45.100 0.098 0.000 0.766 99 G HN 0.467 nan 8.290 nan 0.000 0.552 100 Q N 0.050 119.625 119.800 -0.375 0.000 2.226 100 Q HA -0.076 4.259 4.340 -0.007 0.000 0.204 100 Q C 1.888 177.491 176.000 -0.661 0.000 0.975 100 Q CA 0.985 56.396 55.803 -0.653 0.000 0.866 100 Q CB -0.779 27.155 28.738 -1.340 0.000 0.915 100 Q HN 0.535 nan 8.270 nan 0.000 0.440 101 F N -0.083 119.511 119.950 -0.594 0.000 2.661 101 F HA 0.167 4.691 4.527 -0.005 0.000 0.298 101 F C 0.313 175.692 175.800 -0.701 0.000 1.137 101 F CA -0.245 57.254 58.000 -0.835 0.000 1.454 101 F CB 0.230 38.193 39.000 -1.729 0.000 1.103 101 F HN -0.124 nan 8.300 nan 0.000 0.577 102 F N 1.387 121.244 119.950 -0.156 0.000 2.404 102 F HA 0.265 4.788 4.527 -0.005 0.000 0.358 102 F C -1.541 174.238 175.800 -0.034 0.000 1.120 102 F CA -2.665 55.297 58.000 -0.065 0.000 1.144 102 F CB 0.556 39.511 39.000 -0.074 0.000 1.133 102 F HN -0.226 nan 8.300 nan 0.000 0.495 103 P HA -0.136 nan 4.420 nan 0.000 0.220 103 P C 0.408 177.775 177.300 0.110 0.000 1.148 103 P CA 1.190 64.354 63.100 0.106 0.000 0.803 103 P CB 0.113 31.869 31.700 0.094 0.000 0.782 104 D N -1.632 118.851 120.400 0.139 0.000 2.463 104 D HA 0.033 4.668 4.640 -0.007 0.000 0.224 104 D C 1.421 177.792 176.300 0.117 0.000 1.174 104 D CA -0.593 53.477 54.000 0.117 0.000 0.829 104 D CB -0.923 39.947 40.800 0.117 0.000 0.993 104 D HN 0.025 nan 8.370 nan 0.000 0.497 105 I N 0.453 121.088 120.570 0.108 0.000 2.194 105 I HA -0.290 3.875 4.170 -0.007 0.000 0.246 105 I C 1.850 178.025 176.117 0.096 0.000 1.093 105 I CA 1.273 62.621 61.300 0.079 0.000 1.355 105 I CB 0.061 38.100 38.000 0.066 0.000 1.046 105 I HN -0.039 nan 8.210 nan 0.000 0.413 106 V N 2.102 122.062 119.914 0.075 0.000 2.270 106 V HA -0.238 3.878 4.120 -0.007 0.000 0.245 106 V C 2.595 178.726 176.094 0.061 0.000 1.043 106 V CA 2.146 64.479 62.300 0.055 0.000 1.014 106 V CB -1.208 30.638 31.823 0.039 0.000 0.645 106 V HN 0.575 nan 8.190 nan 0.000 0.447 107 E N 0.101 120.347 120.200 0.075 0.000 2.106 107 E HA -0.263 4.082 4.350 -0.007 0.000 0.192 107 E C 2.225 178.870 176.600 0.074 0.000 0.984 107 E CA 1.629 58.067 56.400 0.063 0.000 0.806 107 E CB -0.657 29.082 29.700 0.065 0.000 0.750 107 E HN 0.566 nan 8.360 nan 0.000 0.458 108 F N 1.967 121.900 119.950 -0.028 0.000 2.084 108 F HA -0.155 4.368 4.527 -0.006 0.000 0.296 108 F C 2.387 178.152 175.800 -0.057 0.000 1.111 108 F CA 1.539 59.511 58.000 -0.048 0.000 1.224 108 F CB -0.388 38.568 39.000 -0.075 0.000 0.991 108 F HN 0.030 nan 8.300 nan 0.000 0.471 109 C N 0.330 119.680 119.300 0.083 0.000 2.429 109 C HA -0.159 4.296 4.460 -0.007 0.000 0.277 109 C C 2.667 177.591 174.990 -0.111 0.000 1.262 109 C CA 1.411 60.412 59.018 -0.028 0.000 1.733 109 C CB -1.129 26.637 27.740 0.045 0.000 2.010 109 C HN 0.613 nan 8.230 nan 0.000 0.483 110 E N 1.531 121.690 120.200 -0.068 0.000 2.051 110 E HA -0.133 4.213 4.350 -0.007 0.000 0.192 110 E C 2.144 178.677 176.600 -0.113 0.000 0.991 110 E CA 1.873 58.230 56.400 -0.071 0.000 0.799 110 E CB -0.416 29.262 29.700 -0.036 0.000 0.748 110 E HN 0.492 nan 8.360 nan 0.000 0.449 111 A N 0.434 123.167 122.820 -0.143 0.000 1.908 111 A HA -0.201 4.115 4.320 -0.007 0.000 0.218 111 A C 2.193 179.636 177.584 -0.234 0.000 1.181 111 A CA 2.070 54.004 52.037 -0.171 0.000 0.627 111 A CB -0.509 18.389 19.000 -0.171 0.000 0.818 111 A HN 0.308 nan 8.150 nan 0.000 0.445 112 M N -0.667 118.715 119.600 -0.363 0.000 2.156 112 M HA -0.019 4.456 4.480 -0.007 0.000 0.264 112 M C 2.505 178.676 176.300 -0.214 0.000 1.067 112 M CA 1.506 56.590 55.300 -0.361 0.000 1.131 112 M CB -1.523 30.743 32.600 -0.556 0.000 1.368 112 M HN 0.473 nan 8.290 nan 0.000 0.416 113 A N 0.715 123.431 122.820 -0.174 0.000 1.969 113 A HA -0.139 4.177 4.320 -0.007 0.000 0.218 113 A C 1.939 179.467 177.584 -0.094 0.000 1.169 113 A CA 1.494 53.460 52.037 -0.118 0.000 0.635 113 A CB -0.650 18.294 19.000 -0.093 0.000 0.810 113 A HN 0.474 nan 8.150 nan 0.000 0.445 114 N N 0.302 118.945 118.700 -0.094 0.000 2.396 114 N HA 0.013 4.749 4.740 -0.007 0.000 0.180 114 N C 1.416 176.884 175.510 -0.070 0.000 1.028 114 N CA 1.119 54.126 53.050 -0.071 0.000 0.893 114 N CB -0.329 38.121 38.487 -0.063 0.000 0.967 114 N HN 0.450 nan 8.380 nan 0.000 0.440 115 A N -0.154 122.612 122.820 -0.090 0.000 2.259 115 A HA 0.436 4.752 4.320 -0.007 0.000 0.208 115 A C 1.419 178.962 177.584 -0.069 0.000 1.201 115 A CA 0.645 52.635 52.037 -0.080 0.000 0.824 115 A CB -0.378 18.564 19.000 -0.098 0.000 0.838 115 A HN 0.286 nan 8.150 nan 0.000 0.485 116 G N -0.951 107.807 108.800 -0.070 0.000 2.157 116 G HA2 -0.219 3.736 3.960 -0.007 0.000 0.239 116 G HA3 -0.219 3.736 3.960 -0.007 0.000 0.239 116 G C 0.116 174.974 174.900 -0.070 0.000 0.982 116 G CA 0.370 45.437 45.100 -0.055 0.000 0.650 116 G HN 0.492 nan 8.290 nan 0.000 0.527 117 K N 1.043 121.383 120.400 -0.101 0.000 2.154 117 K HA 0.618 4.934 4.320 -0.007 0.000 0.264 117 K C 0.464 176.968 176.600 -0.159 0.000 1.008 117 K CA 0.060 56.270 56.287 -0.128 0.000 0.937 117 K CB 0.874 33.289 32.500 -0.141 0.000 1.002 117 K HN 0.052 nan 8.250 nan 0.000 0.469 118 T N 1.982 116.396 114.554 -0.234 0.000 2.723 118 T HA 0.290 4.636 4.350 -0.007 0.000 0.297 118 T C -0.613 173.948 174.700 -0.231 0.000 0.925 118 T CA -0.609 61.319 62.100 -0.285 0.000 1.030 118 T CB 0.189 68.724 68.868 -0.555 0.000 0.905 118 T HN 0.138 nan 8.240 nan 0.000 0.502 119 V N 6.163 125.989 119.914 -0.147 0.000 2.384 119 V HA 0.514 4.630 4.120 -0.007 0.000 0.287 119 V C -0.054 176.002 176.094 -0.062 0.000 1.020 119 V CA -0.829 61.416 62.300 -0.091 0.000 0.850 119 V CB 1.122 32.906 31.823 -0.065 0.000 0.987 119 V HN 0.770 nan 8.190 nan 0.000 0.436 120 I N 5.107 125.649 120.570 -0.046 0.000 2.418 120 I HA 0.541 4.706 4.170 -0.007 0.000 0.287 120 I C -0.735 175.375 176.117 -0.012 0.000 1.008 120 I CA -0.806 60.481 61.300 -0.022 0.000 1.104 120 I CB 2.058 40.053 38.000 -0.008 0.000 1.264 120 I HN 0.276 nan 8.210 nan 0.000 0.438 121 V N 5.174 125.082 119.914 -0.011 0.000 2.409 121 V HA 0.654 4.770 4.120 -0.007 0.000 0.291 121 V C 0.297 176.381 176.094 -0.016 0.000 1.020 121 V CA -0.599 61.692 62.300 -0.014 0.000 0.848 121 V CB 1.586 33.399 31.823 -0.016 0.000 0.990 121 V HN 0.826 nan 8.190 nan 0.000 0.430 122 A N 4.025 126.837 122.820 -0.014 0.000 2.290 122 A HA 0.967 5.283 4.320 -0.007 0.000 0.310 122 A C 0.084 177.639 177.584 -0.048 0.000 1.202 122 A CA 0.053 52.076 52.037 -0.023 0.000 0.837 122 A CB 0.990 19.984 19.000 -0.009 0.000 1.139 122 A HN 1.655 nan 8.150 nan 0.000 0.509 123 A N 2.039 124.811 122.820 -0.080 0.000 2.594 123 A HA 0.569 4.885 4.320 -0.007 0.000 0.296 123 A C -1.247 176.240 177.584 -0.161 0.000 1.061 123 A CA -0.617 51.330 52.037 -0.149 0.000 0.689 123 A CB 0.537 19.447 19.000 -0.151 0.000 1.280 123 A HN 0.810 nan 8.150 nan 0.000 0.406 124 L N 2.380 123.453 121.223 -0.250 0.000 2.490 124 L HA 0.156 4.491 4.340 -0.007 0.000 0.274 124 L C 1.506 178.320 176.870 -0.094 0.000 1.201 124 L CA 0.784 55.522 54.840 -0.170 0.000 0.869 124 L CB 0.242 42.186 42.059 -0.192 0.000 1.123 124 L HN 0.902 nan 8.230 nan 0.000 0.484 125 D N 0.866 121.255 120.400 -0.018 0.000 2.213 125 D HA 0.031 4.666 4.640 -0.007 0.000 0.205 125 D C 0.684 177.031 176.300 0.078 0.000 0.961 125 D CA 0.582 54.592 54.000 0.016 0.000 0.853 125 D CB 0.276 41.079 40.800 0.004 0.000 0.967 125 D HN 0.478 nan 8.370 nan 0.000 0.496 126 G N 0.167 109.029 108.800 0.104 0.000 2.524 126 G HA2 0.481 4.436 3.960 -0.007 0.000 0.310 126 G HA3 0.481 4.436 3.960 -0.007 0.000 0.310 126 G C -0.020 174.944 174.900 0.108 0.000 1.279 126 G CA -0.240 44.907 45.100 0.079 0.000 0.974 126 G HN 0.195 nan 8.290 nan 0.000 0.484 127 T N -1.216 113.273 114.554 -0.109 0.000 2.729 127 T HA 0.262 4.608 4.350 -0.007 0.000 0.298 127 T C 1.546 176.243 174.700 -0.005 0.000 1.013 127 T CA 0.250 62.206 62.100 -0.240 0.000 0.957 127 T CB 0.359 68.916 68.868 -0.518 0.000 1.130 127 T HN 0.930 nan 8.240 nan 0.000 0.526 128 F N -0.318 119.644 119.950 0.019 0.000 2.373 128 F HA 0.063 4.589 4.527 -0.002 0.000 0.300 128 F C 2.067 177.961 175.800 0.156 0.000 1.080 128 F CA 0.482 58.576 58.000 0.157 0.000 1.417 128 F CB -0.869 38.249 39.000 0.197 0.000 1.070 128 F HN 0.466 nan 8.300 nan 0.000 0.546 129 Q N 0.604 120.001 119.800 -0.670 0.000 2.280 129 Q HA 0.200 4.536 4.340 -0.007 0.000 0.201 129 Q C -0.059 175.787 176.000 -0.257 0.000 0.890 129 Q CA -0.239 55.276 55.803 -0.480 0.000 0.947 129 Q CB 0.064 28.397 28.738 -0.675 0.000 1.081 129 Q HN 0.403 nan 8.270 nan 0.000 0.502 130 R N 0.776 121.134 120.500 -0.235 0.000 3.416 130 R HA -0.188 4.148 4.340 -0.007 0.000 0.263 130 R C -0.834 175.359 176.300 -0.178 0.000 1.053 130 R CA 0.776 56.730 56.100 -0.242 0.000 0.705 130 R CB -1.665 28.347 30.300 -0.481 0.000 1.124 130 R HN 0.165 nan 8.270 nan 0.000 0.444 131 K N 0.221 120.513 120.400 -0.179 0.000 2.267 131 K HA 0.431 4.747 4.320 -0.007 0.000 0.246 131 K C -2.462 174.076 176.600 -0.103 0.000 0.954 131 K CA -2.316 53.885 56.287 -0.143 0.000 0.824 131 K CB 1.441 33.832 32.500 -0.181 0.000 1.167 131 K HN -0.240 nan 8.250 nan 0.000 0.431 132 P HA -0.104 nan 4.420 nan 0.000 0.264 132 P C -1.030 176.278 177.300 0.013 0.000 1.183 132 P CA 0.422 63.517 63.100 -0.008 0.000 0.763 132 P CB 0.193 31.890 31.700 -0.006 0.000 0.807 133 F N 3.879 123.771 119.950 -0.096 0.000 2.377 133 F HA 0.378 4.900 4.527 -0.009 0.000 0.360 133 F C 1.358 177.078 175.800 -0.134 0.000 1.147 133 F CA 0.363 58.283 58.000 -0.133 0.000 1.170 133 F CB -0.259 38.625 39.000 -0.193 0.000 1.339 133 F HN 0.647 nan 8.300 nan 0.000 0.552 134 G N 3.502 112.449 108.800 0.245 0.000 2.550 134 G HA2 -0.325 3.630 3.960 -0.007 0.000 0.277 134 G HA3 -0.325 3.630 3.960 -0.007 0.000 0.277 134 G C 0.555 175.497 174.900 0.070 0.000 1.190 134 G CA 0.027 45.212 45.100 0.142 0.000 0.971 134 G HN 1.152 nan 8.290 nan 0.000 0.559 135 A N -0.899 121.950 122.820 0.047 0.000 2.379 135 A HA 0.592 4.907 4.320 -0.007 0.000 0.236 135 A C 2.049 179.645 177.584 0.019 0.000 1.272 135 A CA 1.223 53.280 52.037 0.032 0.000 0.886 135 A CB -0.106 18.916 19.000 0.036 0.000 0.962 135 A HN 1.370 nan 8.150 nan 0.000 0.504 136 I N -0.226 120.349 120.570 0.009 0.000 2.264 136 I HA -0.211 3.954 4.170 -0.007 0.000 0.248 136 I C 1.913 178.027 176.117 -0.005 0.000 1.111 136 I CA 1.532 62.824 61.300 -0.014 0.000 1.382 136 I CB -0.062 37.903 38.000 -0.058 0.000 1.060 136 I HN 0.403 nan 8.210 nan 0.000 0.418 137 L N 0.235 121.461 121.223 0.004 0.000 2.376 137 L HA -0.097 4.239 4.340 -0.007 0.000 0.219 137 L C 1.788 178.660 176.870 0.003 0.000 1.133 137 L CA 0.415 55.256 54.840 0.002 0.000 0.816 137 L CB -0.896 41.166 42.059 0.004 0.000 0.933 137 L HN 0.276 nan 8.230 nan 0.000 0.449 138 N N 0.394 119.098 118.700 0.006 0.000 2.443 138 N HA -0.110 4.625 4.740 -0.007 0.000 0.184 138 N C 1.854 177.367 175.510 0.005 0.000 1.037 138 N CA 0.925 53.980 53.050 0.007 0.000 0.896 138 N CB -0.043 38.451 38.487 0.012 0.000 0.959 138 N HN 0.395 nan 8.380 nan 0.000 0.442 139 L N 0.146 121.371 121.223 0.004 0.000 2.141 139 L HA -0.088 4.248 4.340 -0.007 0.000 0.209 139 L C 2.027 178.895 176.870 -0.003 0.000 1.094 139 L CA 0.461 55.301 54.840 0.001 0.000 0.763 139 L CB -0.200 41.859 42.059 -0.001 0.000 0.908 139 L HN -0.041 nan 8.230 nan 0.000 0.437 140 V N 0.630 120.542 119.914 -0.003 0.000 2.255 140 V HA -0.205 3.911 4.120 -0.007 0.000 0.247 140 V C -0.195 175.896 176.094 -0.004 0.000 1.051 140 V CA 2.070 64.367 62.300 -0.004 0.000 1.018 140 V CB -1.700 30.121 31.823 -0.004 0.000 0.641 140 V HN 0.384 nan 8.190 nan 0.000 0.445 141 P HA -0.058 nan 4.420 nan 0.000 0.225 141 P C 1.477 178.773 177.300 -0.005 0.000 1.148 141 P CA 1.171 64.269 63.100 -0.004 0.000 0.779 141 P CB -0.054 31.645 31.700 -0.002 0.000 0.780 142 L N -2.400 118.820 121.223 -0.006 0.000 2.529 142 L HA 0.227 4.562 4.340 -0.007 0.000 0.223 142 L C 1.093 177.955 176.870 -0.013 0.000 1.113 142 L CA -0.310 54.524 54.840 -0.010 0.000 0.861 142 L CB -0.283 41.770 42.059 -0.009 0.000 1.012 142 L HN -0.143 nan 8.230 nan 0.000 0.461 143 A N 0.450 123.264 122.820 -0.011 0.000 2.306 143 A HA 0.337 4.652 4.320 -0.007 0.000 0.314 143 A C 1.027 178.605 177.584 -0.010 0.000 1.164 143 A CA -0.542 51.488 52.037 -0.012 0.000 0.822 143 A CB 0.570 19.564 19.000 -0.010 0.000 1.130 143 A HN 0.246 nan 8.150 nan 0.000 0.496 144 E N 1.099 121.293 120.200 -0.010 0.000 2.299 144 E HA 0.025 4.371 4.350 -0.007 0.000 0.193 144 E C 0.400 176.999 176.600 -0.003 0.000 0.998 144 E CA 0.849 57.245 56.400 -0.006 0.000 0.851 144 E CB 0.031 29.727 29.700 -0.006 0.000 0.795 144 E HN 0.382 nan 8.360 nan 0.000 0.492 145 S N 0.433 116.131 115.700 -0.003 0.000 2.594 145 S HA 0.507 4.973 4.470 -0.007 0.000 0.296 145 S C -1.199 173.399 174.600 -0.003 0.000 1.124 145 S CA -0.653 57.546 58.200 -0.001 0.000 1.011 145 S CB 1.546 64.749 63.200 0.005 0.000 1.016 145 S HN -0.016 nan 8.310 nan 0.000 0.485 146 V N 4.908 124.820 119.914 -0.004 0.000 2.623 146 V HA 0.701 4.816 4.120 -0.007 0.000 0.304 146 V C -0.630 175.460 176.094 -0.007 0.000 1.054 146 V CA -0.669 61.627 62.300 -0.006 0.000 0.882 146 V CB 1.641 33.460 31.823 -0.007 0.000 1.002 146 V HN 0.715 nan 8.190 nan 0.000 0.424 147 V N 4.515 124.424 119.914 -0.009 0.000 2.876 147 V HA 0.657 4.773 4.120 -0.007 0.000 0.312 147 V C -0.653 175.431 176.094 -0.016 0.000 1.085 147 V CA -0.743 61.551 62.300 -0.010 0.000 0.945 147 V CB 2.292 34.110 31.823 -0.008 0.000 1.017 147 V HN 0.913 nan 8.190 nan 0.000 0.428 148 K N 5.676 126.064 120.400 -0.019 0.000 2.394 148 K HA 0.608 4.924 4.320 -0.007 0.000 0.260 148 K C -1.006 175.575 176.600 -0.031 0.000 0.967 148 K CA -0.576 55.694 56.287 -0.028 0.000 0.855 148 K CB 1.181 33.662 32.500 -0.032 0.000 1.101 148 K HN 0.672 nan 8.250 nan 0.000 0.433 149 L N 2.171 123.376 121.223 -0.031 0.000 2.456 149 L HA 0.346 4.681 4.340 -0.007 0.000 0.257 149 L C 0.388 177.235 176.870 -0.038 0.000 1.162 149 L CA -0.540 54.285 54.840 -0.026 0.000 0.808 149 L CB 1.454 43.504 42.059 -0.016 0.000 1.136 149 L HN 0.647 nan 8.230 nan 0.000 0.466 150 T N 0.353 114.891 114.554 -0.027 0.000 2.888 150 T HA 0.652 4.998 4.350 -0.007 0.000 0.284 150 T C -0.130 174.570 174.700 -0.001 0.000 1.017 150 T CA -0.432 61.649 62.100 -0.032 0.000 1.022 150 T CB 1.946 70.798 68.868 -0.027 0.000 1.013 150 T HN 0.699 nan 8.240 nan 0.000 0.465 151 A N 1.914 124.739 122.820 0.008 0.000 2.352 151 A HA 0.874 5.189 4.320 -0.007 0.000 0.299 151 A C -0.625 176.991 177.584 0.053 0.000 1.160 151 A CA -0.614 51.460 52.037 0.060 0.000 0.933 151 A CB 0.716 19.788 19.000 0.120 0.000 1.387 151 A HN 0.621 nan 8.150 nan 0.000 0.487 152 V N -0.019 119.940 119.914 0.075 0.000 2.427 152 V HA 0.258 4.374 4.120 -0.007 0.000 0.286 152 V C 0.335 176.464 176.094 0.059 0.000 1.034 152 V CA -0.736 61.608 62.300 0.073 0.000 0.893 152 V CB 0.961 32.841 31.823 0.094 0.000 0.982 152 V HN 0.943 nan 8.190 nan 0.000 0.452 153 C N 6.630 125.948 119.300 0.029 0.000 2.638 153 C HA 0.145 4.601 4.460 -0.007 0.000 0.410 153 C C 1.752 176.634 174.990 -0.180 0.000 1.404 153 C CA -0.043 58.950 59.018 -0.043 0.000 1.651 153 C CB -0.901 26.803 27.740 -0.059 0.000 2.495 153 C HN 0.957 nan 8.230 nan 0.000 0.606 154 M N 3.492 122.962 119.600 -0.217 0.000 2.618 154 M HA 0.042 4.518 4.480 -0.007 0.000 0.240 154 M C 1.566 177.508 176.300 -0.596 0.000 1.123 154 M CA 1.160 56.237 55.300 -0.372 0.000 1.060 154 M CB -0.075 32.208 32.600 -0.528 0.000 1.535 154 M HN 0.785 nan 8.290 nan 0.000 0.507 155 E N -1.098 118.747 120.200 -0.591 0.000 2.391 155 E HA 0.001 4.346 4.350 -0.007 0.000 0.206 155 E C 1.565 177.765 176.600 -0.667 0.000 0.851 155 E CA 0.450 56.550 56.400 -0.500 0.000 1.059 155 E CB 0.695 30.296 29.700 -0.165 0.000 1.065 155 E HN 0.654 nan 8.360 nan 0.000 0.512 156 C N -1.341 117.569 119.300 -0.649 0.000 3.724 156 C HA 0.400 4.855 4.460 -0.007 0.000 0.327 156 C C 0.574 175.398 174.990 -0.277 0.000 1.490 156 C CA -0.518 58.252 59.018 -0.414 0.000 1.825 156 C CB -0.870 26.797 27.740 -0.121 0.000 2.613 156 C HN 0.493 nan 8.230 nan 0.000 0.692 157 F N 0.628 120.581 119.950 0.005 0.000 2.953 157 F HA -0.180 4.342 4.527 -0.008 0.000 0.292 157 F C 0.901 176.705 175.800 0.007 0.000 0.747 157 F CA 0.893 58.891 58.000 -0.003 0.000 1.222 157 F CB -2.189 36.804 39.000 -0.011 0.000 1.457 157 F HN 0.384 nan 8.300 nan 0.000 0.383 158 R N 0.714 121.269 120.500 0.090 0.000 2.517 158 R HA 0.432 4.768 4.340 -0.007 0.000 0.250 158 R C 0.545 176.876 176.300 0.051 0.000 1.213 158 R CA -0.950 55.192 56.100 0.071 0.000 1.146 158 R CB 0.417 30.748 30.300 0.053 0.000 1.279 158 R HN 0.228 nan 8.270 nan 0.000 0.597 159 E N 0.153 120.374 120.200 0.036 0.000 2.384 159 E HA 0.177 4.522 4.350 -0.007 0.000 0.266 159 E C -0.869 175.727 176.600 -0.007 0.000 1.012 159 E CA -0.118 56.291 56.400 0.015 0.000 0.901 159 E CB 1.107 30.808 29.700 0.002 0.000 0.967 159 E HN 0.458 nan 8.360 nan 0.000 0.435 160 A N 1.880 124.687 122.820 -0.022 0.000 2.342 160 A HA 0.606 4.921 4.320 -0.007 0.000 0.323 160 A C 0.154 177.631 177.584 -0.178 0.000 1.125 160 A CA -0.232 51.772 52.037 -0.054 0.000 0.785 160 A CB 1.561 20.577 19.000 0.026 0.000 1.221 160 A HN 0.661 nan 8.150 nan 0.000 0.463 161 A N 1.494 124.043 122.820 -0.452 0.000 2.419 161 A HA 0.580 4.895 4.320 -0.007 0.000 0.233 161 A C -0.076 177.033 177.584 -0.792 0.000 1.217 161 A CA 0.318 51.906 52.037 -0.749 0.000 0.944 161 A CB 0.167 18.500 19.000 -1.112 0.000 1.025 161 A HN 0.749 nan 8.150 nan 0.000 0.524 162 Y N -0.971 119.339 120.300 0.017 0.000 2.602 162 Y HA 0.623 5.169 4.550 -0.008 0.000 0.342 162 Y C 0.087 176.058 175.900 0.119 0.000 1.029 162 Y CA -1.126 56.977 58.100 0.004 0.000 1.080 162 Y CB 1.832 40.214 38.460 -0.129 0.000 1.284 162 Y HN -0.071 nan 8.280 nan 0.000 0.485 163 S N 1.478 117.367 115.700 0.316 0.000 2.474 163 S HA 0.355 4.820 4.470 -0.007 0.000 0.321 163 S C -0.827 174.056 174.600 0.471 0.000 1.080 163 S CA -1.010 57.389 58.200 0.331 0.000 1.106 163 S CB 0.827 64.132 63.200 0.175 0.000 0.984 163 S HN 0.466 nan 8.310 nan 0.000 0.464 164 K N 2.653 123.330 120.400 0.462 0.000 2.240 164 K HA 0.313 4.629 4.320 -0.007 0.000 0.271 164 K C -0.103 176.658 176.600 0.268 0.000 1.018 164 K CA -0.732 55.753 56.287 0.329 0.000 0.874 164 K CB 0.885 33.490 32.500 0.176 0.000 1.098 164 K HN 0.554 nan 8.250 nan 0.000 0.458 165 R N 5.081 125.683 120.500 0.170 0.000 2.389 165 R HA 0.107 4.442 4.340 -0.007 0.000 0.295 165 R C 0.567 176.729 176.300 -0.229 0.000 1.075 165 R CA -0.098 55.896 56.100 -0.177 0.000 1.005 165 R CB 0.479 30.593 30.300 -0.309 0.000 0.987 165 R HN 0.775 nan 8.270 nan 0.000 0.452 166 L N 3.269 124.294 121.223 -0.330 0.000 2.162 166 L HA 0.160 4.495 4.340 -0.007 0.000 0.205 166 L C 1.554 178.288 176.870 -0.227 0.000 1.086 166 L CA 0.806 55.480 54.840 -0.276 0.000 0.778 166 L CB -0.454 41.417 42.059 -0.312 0.000 0.928 166 L HN 0.803 nan 8.230 nan 0.000 0.446 167 G N -0.439 108.204 108.800 -0.262 0.000 2.508 167 G HA2 0.250 4.205 3.960 -0.007 0.000 0.278 167 G HA3 0.250 4.205 3.960 -0.007 0.000 0.278 167 G C 0.731 175.517 174.900 -0.189 0.000 1.389 167 G CA 0.498 45.475 45.100 -0.205 0.000 1.050 167 G HN 0.213 nan 8.290 nan 0.000 0.522 168 T N -2.056 112.407 114.554 -0.152 0.000 3.044 168 T HA 0.199 4.544 4.350 -0.007 0.000 0.260 168 T C 0.533 175.161 174.700 -0.120 0.000 1.019 168 T CA -0.021 62.010 62.100 -0.115 0.000 0.921 168 T CB -0.016 68.808 68.868 -0.073 0.000 1.053 168 T HN 0.584 nan 8.240 nan 0.000 0.533 169 E N 1.787 121.887 120.200 -0.168 0.000 2.413 169 E HA 0.117 4.463 4.350 -0.007 0.000 0.263 169 E C -0.117 176.370 176.600 -0.190 0.000 1.015 169 E CA -0.042 56.265 56.400 -0.156 0.000 0.916 169 E CB 1.292 30.895 29.700 -0.161 0.000 0.947 169 E HN 0.333 nan 8.360 nan 0.000 0.440 170 K N 0.638 120.992 120.400 -0.076 0.000 2.354 170 K HA -0.008 4.307 4.320 -0.007 0.000 0.194 170 K C 0.560 177.226 176.600 0.108 0.000 1.045 170 K CA 0.021 56.332 56.287 0.041 0.000 1.026 170 K CB 0.346 32.884 32.500 0.063 0.000 0.866 170 K HN 0.611 nan 8.250 nan 0.000 0.530 171 E N 1.376 121.592 120.200 0.027 0.000 2.383 171 E HA -0.009 4.337 4.350 -0.007 0.000 0.264 171 E C 0.947 177.615 176.600 0.113 0.000 1.050 171 E CA -0.068 56.376 56.400 0.072 0.000 0.896 171 E CB 1.333 31.059 29.700 0.044 0.000 0.982 171 E HN -0.246 nan 8.360 nan 0.000 0.424 172 V N 2.150 122.170 119.914 0.175 0.000 2.233 172 V HA -0.240 3.876 4.120 -0.007 0.000 0.247 172 V C 1.469 177.683 176.094 0.199 0.000 1.050 172 V CA 2.211 64.627 62.300 0.194 0.000 1.010 172 V CB -0.706 31.122 31.823 0.008 0.000 0.637 172 V HN 0.836 nan 8.190 nan 0.000 0.444 173 E N 0.745 121.090 120.200 0.242 0.000 2.003 173 E HA 0.288 4.633 4.350 -0.007 0.000 0.279 173 E C -1.355 175.373 176.600 0.213 0.000 1.132 173 E CA -0.102 56.512 56.400 0.357 0.000 0.888 173 E CB 0.513 30.424 29.700 0.351 0.000 1.056 173 E HN 0.263 nan 8.360 nan 0.000 0.399 174 V N 7.010 127.076 119.914 0.252 0.000 2.419 174 V HA 0.212 4.328 4.120 -0.007 0.000 0.287 174 V C -0.161 176.094 176.094 0.268 0.000 1.017 174 V CA -0.907 61.498 62.300 0.174 0.000 0.844 174 V CB 1.131 32.990 31.823 0.060 0.000 1.011 174 V HN 0.652 nan 8.190 nan 0.000 0.429 175 I N 3.962 124.627 120.570 0.159 0.000 2.588 175 I HA 0.699 4.864 4.170 -0.007 0.000 0.283 175 I C 0.927 177.156 176.117 0.187 0.000 1.119 175 I CA 0.775 62.161 61.300 0.144 0.000 1.419 175 I CB 0.691 38.706 38.000 0.025 0.000 1.394 175 I HN 0.801 nan 8.210 nan 0.000 0.562 176 G N 3.448 112.391 108.800 0.238 0.000 2.338 176 G HA2 0.502 4.458 3.960 -0.007 0.000 0.295 176 G HA3 0.502 4.458 3.960 -0.007 0.000 0.295 176 G C -0.584 174.502 174.900 0.310 0.000 1.461 176 G CA -0.181 45.074 45.100 0.258 0.000 0.817 176 G HN 0.859 nan 8.290 nan 0.000 0.556 177 G N -0.879 108.105 108.800 0.307 0.000 3.075 177 G HA2 0.651 4.607 3.960 -0.007 0.000 0.156 177 G HA3 0.651 4.607 3.960 -0.007 0.000 0.156 177 G C 1.488 176.733 174.900 0.575 0.000 1.403 177 G CA 0.709 46.054 45.100 0.408 0.000 1.033 177 G HN 1.686 nan 8.290 nan 0.000 0.589 178 A N 0.162 123.252 122.820 0.451 0.000 2.209 178 A HA 0.052 4.368 4.320 -0.007 0.000 0.212 178 A C 1.831 179.545 177.584 0.217 0.000 1.158 178 A CA 1.967 54.157 52.037 0.255 0.000 0.742 178 A CB -0.489 18.441 19.000 -0.116 0.000 0.790 178 A HN 0.588 nan 8.150 nan 0.000 0.472 179 D N -0.249 120.256 120.400 0.176 0.000 2.234 179 D HA -0.104 4.532 4.640 -0.007 0.000 0.205 179 D C 1.393 177.710 176.300 0.028 0.000 0.962 179 D CA 1.001 55.054 54.000 0.089 0.000 0.855 179 D CB -0.193 40.647 40.800 0.067 0.000 0.951 179 D HN 0.447 nan 8.370 nan 0.000 0.500 180 K N -1.324 119.117 120.400 0.069 0.000 2.380 180 K HA 0.131 4.447 4.320 -0.007 0.000 0.198 180 K C -0.386 176.006 176.600 -0.346 0.000 1.070 180 K CA 0.020 56.218 56.287 -0.149 0.000 1.040 180 K CB 1.034 33.437 32.500 -0.161 0.000 0.903 180 K HN 0.123 nan 8.250 nan 0.000 0.549 181 Y N -0.534 119.861 120.300 0.159 0.000 2.534 181 Y HA 0.335 4.881 4.550 -0.007 0.000 0.345 181 Y C -0.379 175.787 175.900 0.444 0.000 1.031 181 Y CA -1.267 56.978 58.100 0.241 0.000 1.022 181 Y CB 1.463 40.100 38.460 0.296 0.000 1.292 181 Y HN -0.074 nan 8.280 nan 0.000 0.459 182 H N 0.062 119.387 119.070 0.426 0.000 2.495 182 H HA 0.439 4.991 4.556 -0.007 0.000 0.348 182 H C -0.594 174.984 175.328 0.417 0.000 1.113 182 H CA -1.789 54.450 56.048 0.318 0.000 1.195 182 H CB 1.825 31.664 29.762 0.129 0.000 1.521 182 H HN 0.600 nan 8.280 nan 0.000 0.509 183 S N 2.026 118.060 115.700 0.558 0.000 2.531 183 S HA 0.466 4.931 4.470 -0.007 0.000 0.279 183 S C 0.383 175.125 174.600 0.236 0.000 1.305 183 S CA -0.583 57.858 58.200 0.402 0.000 1.058 183 S CB 0.128 63.574 63.200 0.410 0.000 0.899 183 S HN 0.513 nan 8.310 nan 0.000 0.493 184 V N -0.089 119.964 119.914 0.232 0.000 3.049 184 V HA 0.749 4.864 4.120 -0.007 0.000 0.309 184 V C 0.481 176.696 176.094 0.202 0.000 1.148 184 V CA -1.241 61.180 62.300 0.202 0.000 0.990 184 V CB 0.505 32.485 31.823 0.262 0.000 1.039 184 V HN 1.315 nan 8.190 nan 0.000 0.430 185 C N 2.635 122.032 119.300 0.162 0.000 2.560 185 C HA 0.555 5.010 4.460 -0.007 0.000 0.334 185 C C 2.038 177.248 174.990 0.367 0.000 1.404 185 C CA 0.220 59.353 59.018 0.191 0.000 2.410 185 C CB 0.528 28.337 27.740 0.115 0.000 2.268 185 C HN 1.237 nan 8.230 nan 0.000 0.673 186 R N -0.241 120.505 120.500 0.410 0.000 2.083 186 R HA -0.087 4.248 4.340 -0.007 0.000 0.237 186 R C 2.102 178.607 176.300 0.342 0.000 1.137 186 R CA 1.974 58.300 56.100 0.376 0.000 0.951 186 R CB -0.455 30.050 30.300 0.342 0.000 0.851 186 R HN 0.868 nan 8.270 nan 0.000 0.434 187 L N -0.108 121.271 121.223 0.260 0.000 2.017 187 L HA -0.256 4.079 4.340 -0.007 0.000 0.208 187 L C 2.765 179.755 176.870 0.201 0.000 1.073 187 L CA 1.375 56.349 54.840 0.224 0.000 0.745 187 L CB -0.559 41.584 42.059 0.139 0.000 0.894 187 L HN 0.413 nan 8.230 nan 0.000 0.432 188 C N -1.366 118.027 119.300 0.155 0.000 2.435 188 C HA -0.200 4.255 4.460 -0.007 0.000 0.279 188 C C 2.724 177.772 174.990 0.097 0.000 1.321 188 C CA 0.154 59.234 59.018 0.104 0.000 1.752 188 C CB -0.890 26.890 27.740 0.066 0.000 1.959 188 C HN 0.496 nan 8.230 nan 0.000 0.500 189 Y N 0.318 120.614 120.300 -0.007 0.000 2.165 189 Y HA -0.198 4.348 4.550 -0.007 0.000 0.286 189 Y C 1.837 177.557 175.900 -0.299 0.000 1.155 189 Y CA 1.818 59.801 58.100 -0.194 0.000 1.164 189 Y CB -0.369 37.850 38.460 -0.400 0.000 0.978 189 Y HN 0.363 nan 8.280 nan 0.000 0.513 190 F N 0.043 120.058 119.950 0.109 0.000 2.765 190 F HA 0.151 4.674 4.527 -0.006 0.000 0.302 190 F C 0.998 176.791 175.800 -0.012 0.000 1.111 190 F CA -0.121 57.899 58.000 0.033 0.000 1.359 190 F CB -0.024 39.028 39.000 0.087 0.000 1.097 190 F HN -0.339 nan 8.300 nan 0.000 0.577 191 K N 2.260 122.732 120.400 0.120 0.000 2.472 191 K HA 0.032 4.347 4.320 -0.007 0.000 0.280 191 K C 0.160 176.778 176.600 0.030 0.000 1.028 191 K CA 0.536 56.864 56.287 0.069 0.000 1.045 191 K CB 0.626 33.153 32.500 0.044 0.000 0.902 191 K HN 0.196 nan 8.250 nan 0.000 0.478 192 K N 0.000 120.421 120.400 0.035 0.000 2.780 192 K HA 0.000 4.316 4.320 -0.007 0.000 0.191 192 K CA 0.000 56.297 56.287 0.017 0.000 0.838 192 K CB 0.000 32.515 32.500 0.024 0.000 1.064 192 K HN 0.000 nan 8.250 nan 0.000 0.543