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 1xbt_1_H DATA FIRST_RESID 18 DATA SEQUENCE RGQIQVILGP MFSGKSTELM RRVRRFQIAQ YKCLVIKYAK DTRYXXXXXX DATA SEQUENCE XXXXXXXALP ACLLRDVAQE ALGVAVIGID EGQFFPDIVE FCEAMANAGK DATA SEQUENCE TVIVAALDGT FQRKPFGAIL NLVPLAESVV KLTAVCMECF REAAYTKRLG DATA SEQUENCE TEKEVEVIGG ADKYHSVCRL CYFK 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 0.000 176.283 176.300 -0.029 0.000 0.893 18 R CA 0.000 56.094 56.100 -0.010 0.000 0.921 18 R CB 0.000 30.305 30.300 0.008 0.000 0.687 19 G N 0.617 109.391 108.800 -0.043 0.000 2.580 19 G HA2 0.492 4.452 3.960 0.000 0.000 0.278 19 G HA3 0.492 4.452 3.960 0.000 0.000 0.278 19 G C -0.958 173.906 174.900 -0.059 0.000 1.212 19 G CA -0.041 45.020 45.100 -0.066 0.000 0.939 19 G HN 0.368 nan 8.290 nan 0.000 0.513 20 Q N -1.094 118.662 119.800 -0.073 0.000 2.503 20 Q HA 0.313 4.653 4.340 0.000 0.000 0.268 20 Q C -1.664 174.298 176.000 -0.062 0.000 0.982 20 Q CA -0.559 55.209 55.803 -0.058 0.000 0.907 20 Q CB 2.332 31.036 28.738 -0.058 0.000 1.467 20 Q HN 0.513 nan 8.270 nan 0.000 0.394 21 I N 2.644 123.189 120.570 -0.042 0.000 2.406 21 I HA 0.353 4.524 4.170 0.000 0.000 0.290 21 I C -0.643 175.463 176.117 -0.019 0.000 0.999 21 I CA -0.511 60.769 61.300 -0.034 0.000 1.124 21 I CB 1.934 39.917 38.000 -0.028 0.000 1.289 21 I HN 0.405 nan 8.210 nan 0.000 0.441 22 Q N 5.422 125.214 119.800 -0.014 0.000 2.337 22 Q HA 0.662 5.003 4.340 0.000 0.000 0.266 22 Q C -1.302 174.696 176.000 -0.004 0.000 1.023 22 Q CA -0.880 54.921 55.803 -0.003 0.000 0.829 22 Q CB 3.406 32.151 28.738 0.011 0.000 1.306 22 Q HN 0.380 nan 8.270 nan 0.000 0.449 23 V N 3.823 123.734 119.914 -0.006 0.000 2.487 23 V HA 0.476 4.597 4.120 0.000 0.000 0.298 23 V C -0.518 175.568 176.094 -0.014 0.000 1.028 23 V CA -0.611 61.682 62.300 -0.012 0.000 0.860 23 V CB 1.550 33.364 31.823 -0.014 0.000 0.991 23 V HN 0.657 nan 8.190 nan 0.000 0.427 24 I N 6.161 126.719 120.570 -0.019 0.000 2.359 24 I HA 0.445 4.615 4.170 0.000 0.000 0.284 24 I C -0.296 175.799 176.117 -0.037 0.000 1.018 24 I CA -0.039 61.247 61.300 -0.023 0.000 1.173 24 I CB 1.061 39.050 38.000 -0.018 0.000 1.326 24 I HN 0.365 nan 8.210 nan 0.000 0.462 25 L N 5.266 126.466 121.223 -0.038 0.000 2.365 25 L HA 0.982 5.322 4.340 0.000 0.000 0.267 25 L C 0.531 177.370 176.870 -0.051 0.000 1.033 25 L CA -0.636 54.175 54.840 -0.048 0.000 0.802 25 L CB 1.853 43.889 42.059 -0.039 0.000 1.267 25 L HN 0.753 nan 8.230 nan 0.000 0.457 26 G N 0.175 108.938 108.800 -0.060 0.000 2.336 26 G HA2 0.210 4.170 3.960 0.000 0.000 0.300 26 G HA3 0.210 4.170 3.960 0.000 0.000 0.300 26 G C -3.277 171.581 174.900 -0.069 0.000 1.375 26 G CA -0.720 44.342 45.100 -0.064 0.000 0.885 26 G HN 0.319 nan 8.290 nan 0.000 0.599 27 P HA 0.373 nan 4.420 nan 0.000 0.289 27 P C 0.387 177.626 177.300 -0.102 0.000 1.299 27 P CA -0.449 62.622 63.100 -0.048 0.000 0.766 27 P CB 0.621 32.316 31.700 -0.009 0.000 1.226 28 M N -0.909 118.582 119.600 -0.182 0.000 2.240 28 M HA 0.101 4.581 4.480 0.000 0.000 0.317 28 M C 0.342 176.449 176.300 -0.322 0.000 1.087 28 M CA 0.735 55.739 55.300 -0.494 0.000 1.176 28 M CB -0.787 31.239 32.600 -0.957 0.000 1.439 28 M HN 0.366 nan 8.290 nan 0.000 0.452 29 F N -1.372 118.594 119.950 0.027 0.000 2.988 29 F HA -0.281 4.246 4.527 0.000 0.000 0.287 29 F C 1.418 177.230 175.800 0.020 0.000 0.781 29 F CA 0.486 58.507 58.000 0.036 0.000 1.221 29 F CB -2.459 36.575 39.000 0.056 0.000 1.392 29 F HN 0.712 nan 8.300 nan 0.000 0.425 30 S N -0.508 115.242 115.700 0.083 0.000 2.556 30 S HA 0.505 4.975 4.470 0.000 0.000 0.216 30 S C 1.539 176.158 174.600 0.031 0.000 0.970 30 S CA 0.556 58.786 58.200 0.051 0.000 0.912 30 S CB 0.952 64.156 63.200 0.006 0.000 0.790 30 S HN 1.748 nan 8.310 nan 0.000 0.504 31 G N 1.953 110.772 108.800 0.032 0.000 2.160 31 G HA2 -0.276 3.684 3.960 0.000 0.000 0.244 31 G HA3 -0.276 3.684 3.960 0.000 0.000 0.244 31 G C 0.648 175.549 174.900 0.001 0.000 1.022 31 G CA 0.443 45.556 45.100 0.023 0.000 0.741 31 G HN 0.512 nan 8.290 nan 0.000 0.508 32 K N 0.118 120.508 120.400 -0.017 0.000 2.032 32 K HA -0.099 4.221 4.320 0.000 0.000 0.209 32 K C 2.665 179.256 176.600 -0.015 0.000 1.048 32 K CA 1.773 58.045 56.287 -0.026 0.000 0.927 32 K CB -0.274 32.197 32.500 -0.049 0.000 0.712 32 K HN 0.372 nan 8.250 nan 0.000 0.441 33 S N 0.431 116.123 115.700 -0.014 0.000 2.382 33 S HA -0.117 4.354 4.470 0.000 0.000 0.228 33 S C 2.018 176.619 174.600 0.002 0.000 1.027 33 S CA 1.615 59.813 58.200 -0.004 0.000 0.991 33 S CB -0.297 62.900 63.200 -0.004 0.000 0.823 33 S HN 0.349 nan 8.310 nan 0.000 0.469 34 T N 1.520 116.076 114.554 0.004 0.000 2.777 34 T HA -0.096 4.254 4.350 0.000 0.000 0.266 34 T C 1.888 176.591 174.700 0.005 0.000 1.040 34 T CA 1.544 63.648 62.100 0.007 0.000 1.141 34 T CB -0.308 68.568 68.868 0.013 0.000 0.868 34 T HN 0.402 nan 8.240 nan 0.000 0.444 35 E N 1.173 121.375 120.200 0.003 0.000 2.110 35 E HA -0.085 4.265 4.350 0.000 0.000 0.193 35 E C 2.005 178.608 176.600 0.006 0.000 0.988 35 E CA 0.709 57.109 56.400 0.001 0.000 0.804 35 E CB -0.604 29.095 29.700 -0.002 0.000 0.745 35 E HN 0.360 nan 8.360 nan 0.000 0.458 36 L N -0.222 121.006 121.223 0.008 0.000 1.989 36 L HA -0.163 4.177 4.340 0.000 0.000 0.211 36 L C 2.111 178.996 176.870 0.025 0.000 1.071 36 L CA 1.950 56.800 54.840 0.017 0.000 0.749 36 L CB -0.591 41.476 42.059 0.013 0.000 0.890 36 L HN 0.200 nan 8.230 nan 0.000 0.431 37 M N -0.555 119.056 119.600 0.018 0.000 2.117 37 M HA -0.168 4.312 4.480 0.000 0.000 0.262 37 M C 2.444 178.756 176.300 0.020 0.000 1.065 37 M CA 1.488 56.801 55.300 0.021 0.000 1.114 37 M CB -1.279 31.328 32.600 0.013 0.000 1.361 37 M HN 0.354 nan 8.290 nan 0.000 0.408 38 R N -0.079 120.426 120.500 0.009 0.000 2.096 38 R HA -0.173 4.167 4.340 0.000 0.000 0.240 38 R C 2.281 178.575 176.300 -0.010 0.000 1.139 38 R CA 1.752 57.850 56.100 -0.003 0.000 0.952 38 R CB -0.076 30.219 30.300 -0.009 0.000 0.854 38 R HN 0.332 nan 8.270 nan 0.000 0.436 39 R N -0.409 120.096 120.500 0.007 0.000 2.075 39 R HA -0.069 4.271 4.340 0.000 0.000 0.232 39 R C 2.328 178.684 176.300 0.094 0.000 1.126 39 R CA 1.431 57.542 56.100 0.018 0.000 0.963 39 R CB -0.240 30.095 30.300 0.059 0.000 0.858 39 R HN 0.121 nan 8.270 nan 0.000 0.435 40 V N 1.009 120.993 119.914 0.118 0.000 2.358 40 V HA -0.228 3.892 4.120 0.000 0.000 0.246 40 V C 2.263 178.441 176.094 0.140 0.000 1.047 40 V CA 1.658 64.059 62.300 0.168 0.000 1.035 40 V CB -0.455 31.424 31.823 0.093 0.000 0.658 40 V HN 0.295 nan 8.190 nan 0.000 0.452 41 R N -0.450 120.088 120.500 0.064 0.000 2.152 41 R HA -0.113 4.227 4.340 0.000 0.000 0.232 41 R C 2.506 178.813 176.300 0.011 0.000 1.117 41 R CA 1.107 57.232 56.100 0.042 0.000 0.981 41 R CB -0.296 30.016 30.300 0.020 0.000 0.870 41 R HN 0.482 nan 8.270 nan 0.000 0.451 42 R N -0.351 120.111 120.500 -0.063 0.000 2.091 42 R HA -0.130 4.211 4.340 0.000 0.000 0.238 42 R C 1.929 178.103 176.300 -0.208 0.000 1.136 42 R CA 1.685 57.669 56.100 -0.193 0.000 0.959 42 R CB -0.242 29.834 30.300 -0.374 0.000 0.856 42 R HN 0.191 nan 8.270 nan 0.000 0.437 43 F N 0.278 120.206 119.950 -0.036 0.000 2.163 43 F HA -0.139 4.388 4.527 0.000 0.000 0.297 43 F C 2.826 178.707 175.800 0.135 0.000 1.094 43 F CA 1.109 59.084 58.000 -0.041 0.000 1.290 43 F CB -0.252 38.594 39.000 -0.256 0.000 1.017 43 F HN 0.075 nan 8.300 nan 0.000 0.483 44 Q N 0.808 120.765 119.800 0.262 0.000 2.050 44 Q HA -0.244 4.096 4.340 0.000 0.000 0.202 44 Q C 2.204 178.290 176.000 0.143 0.000 0.980 44 Q CA 1.805 57.722 55.803 0.191 0.000 0.840 44 Q CB -0.372 28.440 28.738 0.124 0.000 0.898 44 Q HN 0.521 nan 8.270 nan 0.000 0.424 45 I N 0.097 120.727 120.570 0.099 0.000 2.756 45 I HA -0.138 4.032 4.170 0.000 0.000 0.262 45 I C 1.287 177.451 176.117 0.078 0.000 1.225 45 I CA 0.987 62.326 61.300 0.065 0.000 1.472 45 I CB 0.041 38.059 38.000 0.030 0.000 1.094 45 I HN 0.259 nan 8.210 nan 0.000 0.454 46 A N -0.503 122.398 122.820 0.136 0.000 2.415 46 A HA 0.156 4.476 4.320 0.000 0.000 0.248 46 A C 0.977 178.645 177.584 0.140 0.000 1.299 46 A CA -0.056 52.074 52.037 0.154 0.000 0.899 46 A CB -0.069 19.066 19.000 0.225 0.000 0.997 46 A HN 0.548 nan 8.150 nan 0.000 0.506 47 Q N -2.831 117.042 119.800 0.122 0.000 2.393 47 Q HA -0.209 4.131 4.340 0.000 0.000 0.211 47 Q C -0.940 175.077 176.000 0.027 0.000 0.653 47 Q CA 0.867 56.696 55.803 0.043 0.000 1.331 47 Q CB -2.461 26.261 28.738 -0.028 0.000 1.349 47 Q HN 0.750 nan 8.270 nan 0.000 0.824 48 Y N 1.442 121.790 120.300 0.079 0.000 2.411 48 Y HA 0.143 4.693 4.550 0.000 0.000 0.333 48 Y C 1.317 177.240 175.900 0.038 0.000 1.186 48 Y CA 0.396 58.534 58.100 0.063 0.000 1.381 48 Y CB 0.564 39.086 38.460 0.104 0.000 1.273 48 Y HN -0.240 nan 8.280 nan 0.000 0.546 49 K N 3.037 123.534 120.400 0.162 0.000 2.339 49 K HA 0.259 4.579 4.320 0.000 0.000 0.286 49 K C -1.090 175.563 176.600 0.088 0.000 1.050 49 K CA 0.006 56.350 56.287 0.095 0.000 0.956 49 K CB 0.302 32.832 32.500 0.050 0.000 0.990 49 K HN 0.690 nan 8.250 nan 0.000 0.475 50 C N 4.124 123.466 119.300 0.069 0.000 2.561 50 C HA 0.625 5.086 4.460 0.000 0.000 0.319 50 C C -0.620 174.389 174.990 0.031 0.000 1.198 50 C CA -1.109 57.936 59.018 0.045 0.000 1.665 50 C CB 1.052 28.831 27.740 0.065 0.000 2.258 50 C HN 0.743 nan 8.230 nan 0.000 0.493 51 L N 2.604 123.838 121.223 0.019 0.000 2.410 51 L HA 0.853 5.193 4.340 0.000 0.000 0.270 51 L C -1.073 175.808 176.870 0.017 0.000 0.983 51 L CA -0.123 54.729 54.840 0.020 0.000 0.822 51 L CB 1.785 43.858 42.059 0.024 0.000 1.285 51 L HN 0.524 nan 8.230 nan 0.000 0.409 52 V N 6.098 126.023 119.914 0.018 0.000 2.459 52 V HA 0.543 4.663 4.120 0.000 0.000 0.295 52 V C -0.112 175.989 176.094 0.011 0.000 1.029 52 V CA -0.368 61.942 62.300 0.016 0.000 0.874 52 V CB 1.623 33.459 31.823 0.021 0.000 0.985 52 V HN 0.633 nan 8.190 nan 0.000 0.438 53 I N 5.589 126.158 120.570 -0.000 0.000 2.404 53 I HA 0.539 4.709 4.170 0.000 0.000 0.293 53 I C -0.048 176.116 176.117 0.078 0.000 0.992 53 I CA -0.450 60.845 61.300 -0.007 0.000 1.149 53 I CB 1.658 39.572 38.000 -0.142 0.000 1.315 53 I HN 0.678 nan 8.210 nan 0.000 0.446 54 K N 4.814 125.303 120.400 0.147 0.000 2.340 54 K HA 0.444 4.764 4.320 0.000 0.000 0.244 54 K C -1.152 175.673 176.600 0.374 0.000 0.973 54 K CA -0.941 55.489 56.287 0.237 0.000 0.828 54 K CB 1.691 34.266 32.500 0.124 0.000 1.226 54 K HN 0.338 nan 8.250 nan 0.000 0.437 55 Y N 1.719 122.128 120.300 0.182 0.000 2.496 55 Y HA 0.172 4.722 4.550 0.000 0.000 0.334 55 Y C 1.213 177.065 175.900 -0.080 0.000 1.080 55 Y CA -0.038 58.022 58.100 -0.067 0.000 1.355 55 Y CB 0.771 39.044 38.460 -0.311 0.000 1.193 55 Y HN 0.890 nan 8.280 nan 0.000 0.523 56 A N 5.906 128.482 122.820 -0.408 0.000 1.978 56 A HA -0.179 4.142 4.320 0.000 0.000 0.220 56 A C 2.021 179.315 177.584 -0.483 0.000 1.170 56 A CA 1.716 53.539 52.037 -0.356 0.000 0.636 56 A CB -0.312 18.528 19.000 -0.266 0.000 0.810 56 A HN 0.839 nan 8.150 nan 0.000 0.448 57 K N -0.506 119.333 120.400 -0.934 0.000 2.418 57 K HA -0.026 4.295 4.320 0.000 0.000 0.195 57 K C -0.210 176.159 176.600 -0.385 0.000 1.035 57 K CA 0.356 56.243 56.287 -0.666 0.000 1.003 57 K CB 0.123 32.146 32.500 -0.794 0.000 0.793 57 K HN 0.297 nan 8.250 nan 0.000 0.494 58 D N 1.508 121.729 120.400 -0.297 0.000 2.456 58 D HA 0.021 4.662 4.640 0.000 0.000 0.219 58 D C 0.113 176.377 176.300 -0.060 0.000 1.126 58 D CA 0.034 53.978 54.000 -0.093 0.000 0.890 58 D CB 1.001 41.816 40.800 0.025 0.000 1.025 58 D HN 0.073 nan 8.370 nan 0.000 0.511 59 T N 0.428 114.954 114.554 -0.047 0.000 3.186 59 T HA 0.231 4.581 4.350 0.000 0.000 0.257 59 T C 1.014 175.731 174.700 0.029 0.000 1.029 59 T CA -0.521 61.566 62.100 -0.021 0.000 0.916 59 T CB 0.121 68.970 68.868 -0.032 0.000 1.041 59 T HN 0.128 nan 8.240 nan 0.000 0.562 60 R N 1.203 121.730 120.500 0.044 0.000 2.585 60 R HA 0.203 4.543 4.340 0.000 0.000 0.275 60 R C 0.150 176.514 176.300 0.106 0.000 1.018 60 R CA -0.426 55.728 56.100 0.090 0.000 1.072 60 R CB 0.191 30.548 30.300 0.094 0.000 0.953 60 R HN 0.388 nan 8.270 nan 0.000 0.419 76 L N 3.477 124.709 121.223 0.015 0.000 2.410 76 L HA 0.344 4.684 4.340 0.000 0.000 0.273 76 L C -1.803 175.083 176.870 0.027 0.000 1.144 76 L CA -1.503 53.346 54.840 0.014 0.000 0.863 76 L CB 1.080 43.143 42.059 0.007 0.000 1.140 76 L HN 0.419 nan 8.230 nan 0.000 0.463 77 P HA 0.368 nan 4.420 nan 0.000 0.279 77 P C -1.153 176.177 177.300 0.049 0.000 1.239 77 P CA -0.299 62.821 63.100 0.032 0.000 0.789 77 P CB 1.779 33.474 31.700 -0.010 0.000 0.933 78 A N 1.813 124.706 122.820 0.122 0.000 2.612 78 A HA 0.495 4.815 4.320 0.000 0.000 0.293 78 A C 0.267 178.019 177.584 0.280 0.000 1.075 78 A CA -0.439 51.701 52.037 0.172 0.000 0.680 78 A CB 0.692 19.781 19.000 0.147 0.000 1.279 78 A HN 0.499 nan 8.150 nan 0.000 0.411 79 C N -0.039 119.388 119.300 0.211 0.000 2.820 79 C HA 0.561 5.021 4.460 0.000 0.000 0.323 79 C C 0.284 175.481 174.990 0.345 0.000 1.279 79 C CA 0.330 59.462 59.018 0.191 0.000 1.790 79 C CB -0.749 27.017 27.740 0.043 0.000 2.328 79 C HN 0.631 nan 8.230 nan 0.000 0.579 80 L N 0.442 121.842 121.223 0.295 0.000 2.408 80 L HA 0.371 4.711 4.340 0.000 0.000 0.268 80 L C 0.306 177.199 176.870 0.038 0.000 0.986 80 L CA -0.488 54.489 54.840 0.229 0.000 0.820 80 L CB 1.957 44.084 42.059 0.113 0.000 1.303 80 L HN 0.165 nan 8.230 nan 0.000 0.411 81 L N 2.186 123.286 121.223 -0.204 0.000 2.201 81 L HA -0.031 4.309 4.340 0.000 0.000 0.212 81 L C 2.385 178.990 176.870 -0.442 0.000 1.105 81 L CA 1.000 55.410 54.840 -0.717 0.000 0.775 81 L CB -0.400 40.781 42.059 -1.464 0.000 0.913 81 L HN 0.674 nan 8.230 nan 0.000 0.440 82 R N 0.400 120.821 120.500 -0.132 0.000 2.117 82 R HA -0.197 4.143 4.340 0.000 0.000 0.243 82 R C 1.545 177.857 176.300 0.020 0.000 1.143 82 R CA 1.755 57.872 56.100 0.028 0.000 0.968 82 R CB -0.209 30.122 30.300 0.051 0.000 0.863 82 R HN 0.404 nan 8.270 nan 0.000 0.444 83 D N -0.757 119.638 120.400 -0.009 0.000 2.350 83 D HA -0.086 4.554 4.640 0.000 0.000 0.216 83 D C 1.046 177.346 176.300 0.000 0.000 0.968 83 D CA 0.755 54.758 54.000 0.006 0.000 0.894 83 D CB 0.347 41.155 40.800 0.013 0.000 0.909 83 D HN 0.111 nan 8.370 nan 0.000 0.520 84 V N 0.133 120.034 119.914 -0.023 0.000 3.346 84 V HA 0.213 4.333 4.120 0.000 0.000 0.309 84 V C 1.818 177.957 176.094 0.074 0.000 1.457 84 V CA 0.353 62.649 62.300 -0.007 0.000 1.069 84 V CB 0.721 32.503 31.823 -0.068 0.000 0.944 84 V HN 0.067 nan 8.190 nan 0.000 0.449 85 A N 0.104 123.005 122.820 0.135 0.000 1.940 85 A HA -0.310 4.010 4.320 0.000 0.000 0.219 85 A C 2.030 179.686 177.584 0.121 0.000 1.176 85 A CA 2.414 54.597 52.037 0.244 0.000 0.631 85 A CB -0.315 18.814 19.000 0.216 0.000 0.814 85 A HN 0.678 nan 8.150 nan 0.000 0.446 86 Q N -0.357 119.487 119.800 0.073 0.000 2.050 86 Q HA -0.251 4.089 4.340 0.000 0.000 0.202 86 Q C 1.789 177.811 176.000 0.037 0.000 0.980 86 Q CA 2.055 57.884 55.803 0.042 0.000 0.840 86 Q CB -0.245 28.511 28.738 0.031 0.000 0.898 86 Q HN 0.669 nan 8.270 nan 0.000 0.424 87 E N 0.543 120.768 120.200 0.042 0.000 2.077 87 E HA -0.143 4.208 4.350 0.000 0.000 0.193 87 E C 1.924 178.549 176.600 0.041 0.000 0.989 87 E CA 1.354 57.775 56.400 0.035 0.000 0.800 87 E CB -0.255 29.463 29.700 0.031 0.000 0.746 87 E HN 0.543 nan 8.360 nan 0.000 0.452 88 A N 0.549 123.412 122.820 0.073 0.000 1.972 88 A HA -0.157 4.163 4.320 0.000 0.000 0.219 88 A C 1.941 179.529 177.584 0.006 0.000 1.169 88 A CA 0.925 53.006 52.037 0.074 0.000 0.635 88 A CB -0.365 18.754 19.000 0.197 0.000 0.810 88 A HN 0.159 nan 8.150 nan 0.000 0.446 89 L N -0.500 120.724 121.223 0.002 0.000 2.141 89 L HA -0.036 4.304 4.340 0.000 0.000 0.209 89 L C 2.276 179.136 176.870 -0.017 0.000 1.094 89 L CA 1.801 56.627 54.840 -0.023 0.000 0.763 89 L CB -1.374 40.677 42.059 -0.013 0.000 0.908 89 L HN 0.410 nan 8.230 nan 0.000 0.437 90 G N -1.781 107.017 108.800 -0.004 0.000 3.314 90 G HA2 0.280 4.240 3.960 0.000 0.000 0.238 90 G HA3 0.280 4.240 3.960 0.000 0.000 0.238 90 G C 0.038 174.938 174.900 0.000 0.000 1.184 90 G CA 0.054 45.152 45.100 -0.002 0.000 0.806 90 G HN 0.087 nan 8.290 nan 0.000 0.536 91 V N -0.623 119.289 119.914 -0.003 0.000 2.914 91 V HA 0.631 4.752 4.120 0.000 0.000 0.314 91 V C 0.779 176.868 176.094 -0.008 0.000 1.084 91 V CA -0.018 62.284 62.300 0.003 0.000 0.963 91 V CB 1.952 33.779 31.823 0.006 0.000 1.025 91 V HN 0.152 nan 8.190 nan 0.000 0.432 92 A N 3.349 126.178 122.820 0.014 0.000 1.997 92 A HA 0.391 4.711 4.320 0.000 0.000 0.212 92 A C 0.406 177.924 177.584 -0.110 0.000 1.178 92 A CA 0.534 52.577 52.037 0.010 0.000 0.698 92 A CB 0.277 19.385 19.000 0.180 0.000 0.842 92 A HN 0.623 nan 8.150 nan 0.000 0.458 93 V N 0.927 120.764 119.914 -0.127 0.000 2.483 93 V HA 0.454 4.574 4.120 0.000 0.000 0.297 93 V C -1.085 174.940 176.094 -0.116 0.000 1.027 93 V CA -0.302 61.854 62.300 -0.240 0.000 0.855 93 V CB 1.468 33.064 31.823 -0.378 0.000 0.995 93 V HN 0.329 nan 8.190 nan 0.000 0.424 94 I N 3.785 124.293 120.570 -0.104 0.000 2.389 94 I HA 0.643 4.814 4.170 0.000 0.000 0.288 94 I C 0.716 176.822 176.117 -0.018 0.000 0.999 94 I CA -0.226 61.057 61.300 -0.028 0.000 1.129 94 I CB 1.933 39.943 38.000 0.018 0.000 1.288 94 I HN 0.712 nan 8.210 nan 0.000 0.444 95 G N 7.089 115.889 108.800 0.000 0.000 2.343 95 G HA2 0.745 4.706 3.960 0.000 0.000 0.319 95 G HA3 0.745 4.706 3.960 0.000 0.000 0.319 95 G C -0.688 174.215 174.900 0.005 0.000 1.126 95 G CA -0.390 44.715 45.100 0.008 0.000 0.889 95 G HN 0.500 nan 8.290 nan 0.000 0.457 96 I N 1.829 122.401 120.570 0.003 0.000 2.410 96 I HA 0.201 4.371 4.170 0.000 0.000 0.286 96 I C -0.979 175.166 176.117 0.047 0.000 1.009 96 I CA -0.732 60.564 61.300 -0.008 0.000 1.111 96 I CB 2.126 40.085 38.000 -0.069 0.000 1.262 96 I HN 0.336 nan 8.210 nan 0.000 0.443 97 D N 6.033 126.491 120.400 0.098 0.000 2.177 97 D HA 0.224 4.864 4.640 0.000 0.000 0.247 97 D C -0.156 176.250 176.300 0.176 0.000 1.063 97 D CA 0.283 54.345 54.000 0.104 0.000 0.867 97 D CB 0.814 41.666 40.800 0.086 0.000 1.168 97 D HN 0.546 nan 8.370 nan 0.000 0.445 98 E N 1.779 122.018 120.200 0.066 0.000 2.287 98 E HA -0.187 4.163 4.350 0.000 0.000 0.229 98 E C 0.957 177.535 176.600 -0.037 0.000 1.194 98 E CA 0.397 56.787 56.400 -0.016 0.000 0.704 98 E CB -1.420 28.348 29.700 0.113 0.000 1.216 98 E HN 0.692 nan 8.360 nan 0.000 0.381 99 G N 1.546 110.347 108.800 0.002 0.000 2.479 99 G HA2 -0.350 3.610 3.960 0.000 0.000 0.220 99 G HA3 -0.350 3.610 3.960 0.000 0.000 0.220 99 G C 1.472 176.328 174.900 -0.073 0.000 1.115 99 G CA 1.011 46.176 45.100 0.107 0.000 0.757 99 G HN 0.487 nan 8.290 nan 0.000 0.560 100 Q N -0.112 119.436 119.800 -0.420 0.000 2.364 100 Q HA -0.054 4.286 4.340 0.000 0.000 0.209 100 Q C 1.748 177.340 176.000 -0.680 0.000 0.977 100 Q CA 0.935 56.355 55.803 -0.639 0.000 0.885 100 Q CB -0.646 27.365 28.738 -1.212 0.000 0.941 100 Q HN 0.564 nan 8.270 nan 0.000 0.464 101 F N -0.246 119.326 119.950 -0.630 0.000 2.789 101 F HA 0.221 4.748 4.527 0.000 0.000 0.300 101 F C 0.182 175.508 175.800 -0.789 0.000 1.132 101 F CA -0.507 56.944 58.000 -0.915 0.000 1.404 101 F CB 0.397 38.266 39.000 -1.884 0.000 1.114 101 F HN -0.130 nan 8.300 nan 0.000 0.584 102 F N 1.528 121.395 119.950 -0.138 0.000 2.404 102 F HA 0.280 4.807 4.527 0.000 0.000 0.358 102 F C -1.606 174.178 175.800 -0.026 0.000 1.120 102 F CA -2.831 55.137 58.000 -0.053 0.000 1.144 102 F CB 0.386 39.343 39.000 -0.072 0.000 1.133 102 F HN -0.215 nan 8.300 nan 0.000 0.495 103 P HA -0.148 nan 4.420 nan 0.000 0.220 103 P C 0.640 178.006 177.300 0.110 0.000 1.148 103 P CA 1.236 64.403 63.100 0.111 0.000 0.803 103 P CB 0.128 31.889 31.700 0.101 0.000 0.782 104 D N -1.289 119.189 120.400 0.130 0.000 2.427 104 D HA 0.017 4.657 4.640 0.000 0.000 0.224 104 D C 1.477 177.843 176.300 0.109 0.000 1.157 104 D CA -0.500 53.563 54.000 0.105 0.000 0.828 104 D CB -0.745 40.111 40.800 0.093 0.000 0.974 104 D HN 0.042 nan 8.370 nan 0.000 0.498 105 I N 0.489 121.125 120.570 0.111 0.000 2.194 105 I HA -0.286 3.885 4.170 0.000 0.000 0.246 105 I C 1.899 178.082 176.117 0.109 0.000 1.093 105 I CA 1.219 62.577 61.300 0.096 0.000 1.355 105 I CB 0.062 38.118 38.000 0.094 0.000 1.046 105 I HN -0.065 nan 8.210 nan 0.000 0.413 106 V N 1.833 121.797 119.914 0.084 0.000 2.270 106 V HA -0.214 3.907 4.120 0.000 0.000 0.245 106 V C 2.577 178.710 176.094 0.065 0.000 1.043 106 V CA 2.087 64.424 62.300 0.061 0.000 1.014 106 V CB -1.114 30.735 31.823 0.043 0.000 0.645 106 V HN 0.514 nan 8.190 nan 0.000 0.447 107 E N 0.092 120.339 120.200 0.079 0.000 2.110 107 E HA -0.260 4.090 4.350 0.000 0.000 0.193 107 E C 2.173 178.822 176.600 0.082 0.000 0.988 107 E CA 1.532 57.972 56.400 0.067 0.000 0.804 107 E CB -0.742 28.999 29.700 0.069 0.000 0.745 107 E HN 0.573 nan 8.360 nan 0.000 0.458 108 F N 1.915 121.849 119.950 -0.027 0.000 2.075 108 F HA -0.180 4.347 4.527 0.000 0.000 0.297 108 F C 2.401 178.168 175.800 -0.055 0.000 1.113 108 F CA 1.441 59.413 58.000 -0.047 0.000 1.218 108 F CB -0.379 38.577 39.000 -0.073 0.000 0.984 108 F HN 0.012 nan 8.300 nan 0.000 0.472 109 C N 0.261 119.601 119.300 0.068 0.000 2.432 109 C HA -0.164 4.296 4.460 0.000 0.000 0.277 109 C C 2.696 177.620 174.990 -0.111 0.000 1.249 109 C CA 1.458 60.452 59.018 -0.041 0.000 1.725 109 C CB -1.079 26.684 27.740 0.039 0.000 2.028 109 C HN 0.594 nan 8.230 nan 0.000 0.477 110 E N 1.442 121.604 120.200 -0.064 0.000 2.051 110 E HA -0.124 4.226 4.350 0.000 0.000 0.192 110 E C 2.109 178.649 176.600 -0.100 0.000 0.991 110 E CA 1.910 58.271 56.400 -0.064 0.000 0.799 110 E CB -0.409 29.273 29.700 -0.030 0.000 0.748 110 E HN 0.509 nan 8.360 nan 0.000 0.449 111 A N 0.308 123.050 122.820 -0.129 0.000 1.902 111 A HA -0.156 4.165 4.320 0.000 0.000 0.217 111 A C 2.171 179.626 177.584 -0.215 0.000 1.181 111 A CA 1.891 53.836 52.037 -0.153 0.000 0.623 111 A CB -0.451 18.462 19.000 -0.145 0.000 0.818 111 A HN 0.282 nan 8.150 nan 0.000 0.443 112 M N -0.483 118.915 119.600 -0.337 0.000 2.175 112 M HA -0.031 4.449 4.480 0.000 0.000 0.264 112 M C 2.492 178.667 176.300 -0.209 0.000 1.063 112 M CA 1.472 56.566 55.300 -0.344 0.000 1.119 112 M CB -1.526 30.748 32.600 -0.543 0.000 1.377 112 M HN 0.477 nan 8.290 nan 0.000 0.415 113 A N 0.843 123.561 122.820 -0.170 0.000 1.898 113 A HA -0.151 4.169 4.320 0.000 0.000 0.216 113 A C 1.952 179.480 177.584 -0.093 0.000 1.181 113 A CA 1.592 53.559 52.037 -0.117 0.000 0.620 113 A CB -0.697 18.248 19.000 -0.091 0.000 0.819 113 A HN 0.475 nan 8.150 nan 0.000 0.442 114 N N 0.468 119.114 118.700 -0.090 0.000 2.381 114 N HA -0.027 4.713 4.740 0.000 0.000 0.182 114 N C 1.424 176.893 175.510 -0.069 0.000 1.025 114 N CA 1.190 54.199 53.050 -0.069 0.000 0.888 114 N CB -0.414 38.037 38.487 -0.061 0.000 0.965 114 N HN 0.463 nan 8.380 nan 0.000 0.438 115 A N -0.097 122.670 122.820 -0.089 0.000 2.259 115 A HA 0.423 4.744 4.320 0.000 0.000 0.208 115 A C 1.425 178.966 177.584 -0.072 0.000 1.201 115 A CA 0.631 52.620 52.037 -0.080 0.000 0.824 115 A CB -0.464 18.477 19.000 -0.098 0.000 0.838 115 A HN 0.296 nan 8.150 nan 0.000 0.485 116 G N -0.875 107.882 108.800 -0.071 0.000 2.141 116 G HA2 -0.237 3.723 3.960 0.000 0.000 0.242 116 G HA3 -0.237 3.723 3.960 0.000 0.000 0.242 116 G C 0.125 174.981 174.900 -0.074 0.000 0.982 116 G CA 0.488 45.552 45.100 -0.059 0.000 0.662 116 G HN 0.553 nan 8.290 nan 0.000 0.527 117 K N 0.743 121.081 120.400 -0.104 0.000 2.098 117 K HA 0.612 4.932 4.320 0.000 0.000 0.261 117 K C 0.352 176.858 176.600 -0.158 0.000 0.987 117 K CA -0.100 56.109 56.287 -0.130 0.000 0.916 117 K CB 0.989 33.403 32.500 -0.143 0.000 1.039 117 K HN 0.048 nan 8.250 nan 0.000 0.455 118 T N 1.871 116.290 114.554 -0.225 0.000 2.729 118 T HA 0.271 4.621 4.350 0.000 0.000 0.296 118 T C -0.625 173.949 174.700 -0.210 0.000 0.928 118 T CA -0.606 61.336 62.100 -0.264 0.000 1.045 118 T CB 0.282 68.841 68.868 -0.515 0.000 0.902 118 T HN 0.132 nan 8.240 nan 0.000 0.500 119 V N 6.039 125.873 119.914 -0.134 0.000 2.384 119 V HA 0.507 4.627 4.120 0.000 0.000 0.287 119 V C -0.066 175.999 176.094 -0.048 0.000 1.020 119 V CA -0.809 61.442 62.300 -0.082 0.000 0.850 119 V CB 1.200 32.984 31.823 -0.065 0.000 0.987 119 V HN 0.780 nan 8.190 nan 0.000 0.436 120 I N 5.129 125.683 120.570 -0.028 0.000 2.418 120 I HA 0.547 4.717 4.170 0.000 0.000 0.287 120 I C -0.766 175.353 176.117 0.003 0.000 1.008 120 I CA -0.801 60.496 61.300 -0.005 0.000 1.104 120 I CB 2.102 40.112 38.000 0.015 0.000 1.264 120 I HN 0.277 nan 8.210 nan 0.000 0.438 121 V N 5.258 125.172 119.914 0.001 0.000 2.444 121 V HA 0.651 4.771 4.120 0.000 0.000 0.294 121 V C 0.207 176.296 176.094 -0.010 0.000 1.022 121 V CA -0.603 61.697 62.300 -0.000 0.000 0.850 121 V CB 1.588 33.411 31.823 -0.001 0.000 0.992 121 V HN 0.819 nan 8.190 nan 0.000 0.426 122 A N 3.992 126.806 122.820 -0.010 0.000 2.290 122 A HA 0.978 5.298 4.320 0.000 0.000 0.310 122 A C 0.057 177.605 177.584 -0.060 0.000 1.202 122 A CA 0.020 52.039 52.037 -0.029 0.000 0.837 122 A CB 1.079 20.066 19.000 -0.021 0.000 1.139 122 A HN 1.642 nan 8.150 nan 0.000 0.509 123 A N 1.970 124.733 122.820 -0.095 0.000 2.594 123 A HA 0.581 4.902 4.320 0.000 0.000 0.296 123 A C -1.300 176.175 177.584 -0.182 0.000 1.061 123 A CA -0.599 51.336 52.037 -0.170 0.000 0.689 123 A CB 0.595 19.497 19.000 -0.162 0.000 1.280 123 A HN 0.820 nan 8.150 nan 0.000 0.406 124 L N 2.444 123.500 121.223 -0.278 0.000 2.455 124 L HA 0.172 4.512 4.340 0.000 0.000 0.272 124 L C 1.420 178.224 176.870 -0.109 0.000 1.174 124 L CA 0.649 55.372 54.840 -0.195 0.000 0.869 124 L CB 0.285 42.200 42.059 -0.240 0.000 1.130 124 L HN 0.866 nan 8.230 nan 0.000 0.474 125 D N 1.156 121.537 120.400 -0.032 0.000 2.213 125 D HA 0.027 4.668 4.640 0.000 0.000 0.205 125 D C 0.724 177.065 176.300 0.068 0.000 0.961 125 D CA 0.539 54.543 54.000 0.007 0.000 0.853 125 D CB 0.256 41.055 40.800 -0.001 0.000 0.967 125 D HN 0.492 nan 8.370 nan 0.000 0.496 126 G N 0.353 109.209 108.800 0.093 0.000 2.482 126 G HA2 0.470 4.430 3.960 0.000 0.000 0.317 126 G HA3 0.470 4.430 3.960 0.000 0.000 0.317 126 G C 0.050 175.036 174.900 0.144 0.000 1.241 126 G CA -0.259 44.893 45.100 0.086 0.000 0.967 126 G HN 0.176 nan 8.290 nan 0.000 0.482 127 T N -1.271 113.253 114.554 -0.050 0.000 2.729 127 T HA 0.252 4.603 4.350 0.000 0.000 0.298 127 T C 1.526 176.251 174.700 0.042 0.000 1.013 127 T CA 0.271 62.282 62.100 -0.149 0.000 0.957 127 T CB 0.344 68.941 68.868 -0.451 0.000 1.130 127 T HN 0.900 nan 8.240 nan 0.000 0.526 128 F N -0.371 119.604 119.950 0.043 0.000 2.408 128 F HA 0.105 4.632 4.527 0.000 0.000 0.300 128 F C 2.093 177.999 175.800 0.176 0.000 1.090 128 F CA 0.415 58.518 58.000 0.172 0.000 1.427 128 F CB -0.779 38.355 39.000 0.222 0.000 1.070 128 F HN 0.457 nan 8.300 nan 0.000 0.549 129 Q N 0.527 119.940 119.800 -0.645 0.000 2.247 129 Q HA 0.219 4.559 4.340 0.000 0.000 0.204 129 Q C -0.012 175.828 176.000 -0.266 0.000 0.872 129 Q CA -0.243 55.264 55.803 -0.493 0.000 0.951 129 Q CB 0.143 28.452 28.738 -0.715 0.000 1.099 129 Q HN 0.396 nan 8.270 nan 0.000 0.501 130 R N 0.498 120.855 120.500 -0.238 0.000 3.525 130 R HA -0.178 4.162 4.340 0.000 0.000 0.276 130 R C -0.810 175.384 176.300 -0.177 0.000 1.116 130 R CA 0.774 56.729 56.100 -0.242 0.000 0.745 130 R CB -1.798 28.215 30.300 -0.478 0.000 1.185 130 R HN 0.159 nan 8.270 nan 0.000 0.454 131 K N 0.447 120.740 120.400 -0.178 0.000 2.166 131 K HA 0.423 4.743 4.320 0.000 0.000 0.245 131 K C -2.413 174.127 176.600 -0.100 0.000 0.967 131 K CA -2.233 53.970 56.287 -0.140 0.000 0.863 131 K CB 1.029 33.426 32.500 -0.172 0.000 1.107 131 K HN -0.248 nan 8.250 nan 0.000 0.436 132 P HA -0.115 nan 4.420 nan 0.000 0.262 132 P C -1.055 176.247 177.300 0.004 0.000 1.182 132 P CA 0.510 63.604 63.100 -0.011 0.000 0.761 132 P CB 0.181 31.875 31.700 -0.009 0.000 0.795 133 F N 3.769 123.664 119.950 -0.092 0.000 2.368 133 F HA 0.390 4.917 4.527 0.000 0.000 0.362 133 F C 1.402 177.124 175.800 -0.130 0.000 1.137 133 F CA 0.356 58.281 58.000 -0.126 0.000 1.161 133 F CB -0.008 38.879 39.000 -0.189 0.000 1.265 133 F HN 0.644 nan 8.300 nan 0.000 0.530 134 G N 3.596 112.544 108.800 0.246 0.000 2.574 134 G HA2 -0.344 3.616 3.960 0.000 0.000 0.286 134 G HA3 -0.344 3.616 3.960 0.000 0.000 0.286 134 G C 0.657 175.600 174.900 0.071 0.000 1.212 134 G CA 0.127 45.312 45.100 0.142 0.000 0.979 134 G HN 1.168 nan 8.290 nan 0.000 0.557 135 A N -0.925 121.924 122.820 0.049 0.000 2.345 135 A HA 0.577 4.897 4.320 0.000 0.000 0.225 135 A C 2.178 179.775 177.584 0.021 0.000 1.243 135 A CA 1.061 53.119 52.037 0.034 0.000 0.875 135 A CB -0.117 18.906 19.000 0.039 0.000 0.929 135 A HN 0.753 nan 8.150 nan 0.000 0.502 136 I N 0.103 120.679 120.570 0.010 0.000 2.335 136 I HA -0.208 3.962 4.170 0.000 0.000 0.251 136 I C 1.964 178.079 176.117 -0.004 0.000 1.129 136 I CA 1.451 62.745 61.300 -0.012 0.000 1.402 136 I CB -0.446 37.518 38.000 -0.059 0.000 1.069 136 I HN 0.388 nan 8.210 nan 0.000 0.424 137 L N 0.279 121.504 121.223 0.004 0.000 2.362 137 L HA -0.161 4.179 4.340 0.000 0.000 0.219 137 L C 1.798 178.670 176.870 0.003 0.000 1.134 137 L CA 0.522 55.363 54.840 0.002 0.000 0.807 137 L CB -0.691 41.371 42.059 0.004 0.000 0.927 137 L HN 0.256 nan 8.230 nan 0.000 0.447 138 N N 0.263 118.967 118.700 0.007 0.000 2.520 138 N HA -0.108 4.632 4.740 0.000 0.000 0.185 138 N C 1.829 177.343 175.510 0.007 0.000 1.068 138 N CA 0.905 53.960 53.050 0.008 0.000 0.911 138 N CB -0.042 38.453 38.487 0.013 0.000 0.961 138 N HN 0.396 nan 8.380 nan 0.000 0.446 139 L N 0.092 121.318 121.223 0.005 0.000 2.217 139 L HA -0.062 4.278 4.340 0.000 0.000 0.211 139 L C 1.982 178.851 176.870 -0.002 0.000 1.107 139 L CA 0.401 55.243 54.840 0.003 0.000 0.783 139 L CB -0.140 41.921 42.059 0.002 0.000 0.919 139 L HN -0.048 nan 8.230 nan 0.000 0.442 140 V N 0.686 120.598 119.914 -0.003 0.000 2.255 140 V HA -0.202 3.919 4.120 0.000 0.000 0.247 140 V C -0.251 175.840 176.094 -0.004 0.000 1.051 140 V CA 2.024 64.321 62.300 -0.004 0.000 1.018 140 V CB -1.717 30.104 31.823 -0.004 0.000 0.641 140 V HN 0.392 nan 8.190 nan 0.000 0.445 141 P HA -0.035 nan 4.420 nan 0.000 0.230 141 P C 1.365 178.662 177.300 -0.005 0.000 1.158 141 P CA 1.117 64.215 63.100 -0.003 0.000 0.769 141 P CB -0.060 31.639 31.700 -0.002 0.000 0.807 142 L N -2.509 118.711 121.223 -0.005 0.000 2.585 142 L HA 0.272 4.612 4.340 0.000 0.000 0.226 142 L C 1.089 177.952 176.870 -0.012 0.000 1.113 142 L CA -0.331 54.504 54.840 -0.009 0.000 0.876 142 L CB -0.243 41.812 42.059 -0.008 0.000 1.072 142 L HN -0.163 nan 8.230 nan 0.000 0.468 143 A N 0.497 123.312 122.820 -0.010 0.000 2.306 143 A HA 0.362 4.682 4.320 0.000 0.000 0.314 143 A C 0.986 178.564 177.584 -0.009 0.000 1.164 143 A CA -0.511 51.520 52.037 -0.011 0.000 0.822 143 A CB 0.545 19.539 19.000 -0.009 0.000 1.130 143 A HN 0.251 nan 8.150 nan 0.000 0.496 144 E N 0.845 121.039 120.200 -0.010 0.000 2.442 144 E HA 0.069 4.419 4.350 0.000 0.000 0.195 144 E C 0.118 176.716 176.600 -0.004 0.000 1.030 144 E CA 0.612 57.008 56.400 -0.007 0.000 0.869 144 E CB 0.178 29.874 29.700 -0.007 0.000 0.857 144 E HN 0.315 nan 8.360 nan 0.000 0.505 145 S N 0.333 116.031 115.700 -0.004 0.000 2.619 145 S HA 0.480 4.951 4.470 0.000 0.000 0.280 145 S C -1.374 173.223 174.600 -0.004 0.000 1.150 145 S CA -0.610 57.589 58.200 -0.002 0.000 0.978 145 S CB 1.516 64.718 63.200 0.003 0.000 1.041 145 S HN -0.014 nan 8.310 nan 0.000 0.485 146 V N 4.834 124.744 119.914 -0.006 0.000 2.623 146 V HA 0.707 4.827 4.120 0.000 0.000 0.304 146 V C -0.629 175.459 176.094 -0.010 0.000 1.054 146 V CA -0.628 61.666 62.300 -0.009 0.000 0.882 146 V CB 1.740 33.558 31.823 -0.009 0.000 1.002 146 V HN 0.660 nan 8.190 nan 0.000 0.424 147 V N 4.355 124.261 119.914 -0.013 0.000 2.876 147 V HA 0.644 4.764 4.120 0.000 0.000 0.312 147 V C -0.658 175.423 176.094 -0.021 0.000 1.085 147 V CA -0.788 61.503 62.300 -0.015 0.000 0.945 147 V CB 2.426 34.241 31.823 -0.013 0.000 1.017 147 V HN 0.904 nan 8.190 nan 0.000 0.428 148 K N 5.226 125.612 120.400 -0.024 0.000 2.394 148 K HA 0.623 4.943 4.320 0.000 0.000 0.260 148 K C -1.021 175.557 176.600 -0.037 0.000 0.967 148 K CA -0.544 55.722 56.287 -0.034 0.000 0.855 148 K CB 1.141 33.618 32.500 -0.039 0.000 1.101 148 K HN 0.630 nan 8.250 nan 0.000 0.433 149 L N 1.849 123.050 121.223 -0.037 0.000 2.468 149 L HA 0.383 4.723 4.340 0.000 0.000 0.254 149 L C 0.513 177.359 176.870 -0.041 0.000 1.171 149 L CA -0.589 54.232 54.840 -0.031 0.000 0.809 149 L CB 1.478 43.524 42.059 -0.022 0.000 1.155 149 L HN 0.612 nan 8.230 nan 0.000 0.473 150 T N 0.037 114.574 114.554 -0.028 0.000 2.887 150 T HA 0.698 5.048 4.350 0.000 0.000 0.288 150 T C -0.454 174.246 174.700 0.000 0.000 1.021 150 T CA -0.345 61.736 62.100 -0.032 0.000 1.000 150 T CB 1.880 70.731 68.868 -0.028 0.000 1.034 150 T HN 0.700 nan 8.240 nan 0.000 0.467 151 A N 2.202 125.029 122.820 0.011 0.000 2.312 151 A HA 0.882 5.202 4.320 0.000 0.000 0.310 151 A C -0.781 176.837 177.584 0.056 0.000 1.139 151 A CA -0.569 51.507 52.037 0.063 0.000 0.886 151 A CB 0.905 19.981 19.000 0.127 0.000 1.350 151 A HN 0.628 nan 8.150 nan 0.000 0.479 152 V N 0.130 120.091 119.914 0.077 0.000 2.427 152 V HA 0.249 4.369 4.120 0.000 0.000 0.286 152 V C 0.380 176.510 176.094 0.060 0.000 1.034 152 V CA -0.711 61.634 62.300 0.076 0.000 0.893 152 V CB 0.927 32.808 31.823 0.096 0.000 0.982 152 V HN 0.945 nan 8.190 nan 0.000 0.452 153 C N 6.710 126.031 119.300 0.034 0.000 2.638 153 C HA 0.141 4.601 4.460 0.000 0.000 0.410 153 C C 1.780 176.674 174.990 -0.161 0.000 1.404 153 C CA -0.050 58.946 59.018 -0.036 0.000 1.651 153 C CB -0.931 26.779 27.740 -0.051 0.000 2.495 153 C HN 0.964 nan 8.230 nan 0.000 0.606 154 M N 3.359 122.835 119.600 -0.206 0.000 2.659 154 M HA 0.020 4.500 4.480 0.000 0.000 0.243 154 M C 1.657 177.638 176.300 -0.531 0.000 1.111 154 M CA 1.254 56.348 55.300 -0.343 0.000 1.070 154 M CB -0.063 32.193 32.600 -0.574 0.000 1.525 154 M HN 0.790 nan 8.290 nan 0.000 0.517 155 E N -1.097 118.787 120.200 -0.526 0.000 2.364 155 E HA -0.017 4.333 4.350 0.000 0.000 0.203 155 E C 1.610 177.798 176.600 -0.685 0.000 0.888 155 E CA 0.513 56.628 56.400 -0.475 0.000 0.989 155 E CB 0.638 30.237 29.700 -0.168 0.000 0.985 155 E HN 0.656 nan 8.360 nan 0.000 0.499 156 C N -1.585 117.313 119.300 -0.670 0.000 3.724 156 C HA 0.404 4.864 4.460 0.000 0.000 0.327 156 C C 0.548 175.356 174.990 -0.304 0.000 1.490 156 C CA -0.523 58.226 59.018 -0.448 0.000 1.825 156 C CB -0.873 26.781 27.740 -0.143 0.000 2.613 156 C HN 0.514 nan 8.230 nan 0.000 0.692 157 F N 0.454 120.405 119.950 0.002 0.000 2.953 157 F HA -0.181 4.346 4.527 0.001 0.000 0.292 157 F C 0.973 176.775 175.800 0.005 0.000 0.747 157 F CA 0.887 58.884 58.000 -0.005 0.000 1.222 157 F CB -2.090 36.903 39.000 -0.012 0.000 1.457 157 F HN 0.375 nan 8.300 nan 0.000 0.383 158 R N 0.907 121.463 120.500 0.093 0.000 2.517 158 R HA 0.377 4.717 4.340 0.000 0.000 0.250 158 R C 0.586 176.918 176.300 0.052 0.000 1.213 158 R CA -0.897 55.245 56.100 0.071 0.000 1.146 158 R CB 0.378 30.708 30.300 0.051 0.000 1.279 158 R HN 0.213 nan 8.270 nan 0.000 0.597 159 E N 0.370 120.592 120.200 0.035 0.000 2.376 159 E HA 0.139 4.489 4.350 0.000 0.000 0.266 159 E C -0.842 175.754 176.600 -0.005 0.000 1.009 159 E CA -0.014 56.395 56.400 0.014 0.000 0.902 159 E CB 1.029 30.729 29.700 -0.000 0.000 0.972 159 E HN 0.432 nan 8.360 nan 0.000 0.439 160 A N 2.070 124.879 122.820 -0.017 0.000 2.318 160 A HA 0.573 4.894 4.320 0.000 0.000 0.324 160 A C 0.320 177.808 177.584 -0.160 0.000 1.170 160 A CA -0.240 51.770 52.037 -0.044 0.000 0.810 160 A CB 1.468 20.485 19.000 0.030 0.000 1.198 160 A HN 0.678 nan 8.150 nan 0.000 0.484 161 A N 1.729 124.305 122.820 -0.408 0.000 2.324 161 A HA 0.568 4.889 4.320 0.000 0.000 0.220 161 A C 0.037 177.161 177.584 -0.766 0.000 1.209 161 A CA 0.403 52.021 52.037 -0.698 0.000 0.918 161 A CB 0.135 18.513 19.000 -1.036 0.000 0.959 161 A HN 0.759 nan 8.150 nan 0.000 0.507 162 Y N -1.267 119.038 120.300 0.008 0.000 2.633 162 Y HA 0.615 5.165 4.550 0.000 0.000 0.339 162 Y C -0.016 175.951 175.900 0.113 0.000 1.045 162 Y CA -1.092 57.005 58.100 -0.005 0.000 1.098 162 Y CB 1.443 39.809 38.460 -0.158 0.000 1.296 162 Y HN -0.136 nan 8.280 nan 0.000 0.494 163 T N 1.294 116.040 114.554 0.320 0.000 2.792 163 T HA 0.369 4.720 4.350 0.000 0.000 0.280 163 T C -0.902 174.082 174.700 0.473 0.000 0.990 163 T CA -1.047 61.262 62.100 0.347 0.000 0.960 163 T CB 1.059 70.049 68.868 0.203 0.000 0.939 163 T HN 0.476 nan 8.240 nan 0.000 0.439 164 K N 2.655 123.332 120.400 0.461 0.000 2.185 164 K HA 0.454 4.774 4.320 0.000 0.000 0.269 164 K C -0.059 176.744 176.600 0.337 0.000 0.987 164 K CA -0.886 55.608 56.287 0.346 0.000 0.865 164 K CB 1.121 33.728 32.500 0.178 0.000 1.090 164 K HN 0.487 nan 8.250 nan 0.000 0.450 165 R N 4.987 125.649 120.500 0.269 0.000 2.340 165 R HA 0.157 4.498 4.340 0.000 0.000 0.300 165 R C 0.341 176.559 176.300 -0.137 0.000 1.069 165 R CA -0.206 55.886 56.100 -0.014 0.000 0.984 165 R CB 0.473 30.664 30.300 -0.181 0.000 1.003 165 R HN 0.852 nan 8.270 nan 0.000 0.459 166 L N 3.242 124.312 121.223 -0.255 0.000 2.095 166 L HA 0.151 4.491 4.340 0.000 0.000 0.204 166 L C 1.625 178.377 176.870 -0.196 0.000 1.080 166 L CA 0.911 55.611 54.840 -0.235 0.000 0.759 166 L CB -0.510 41.371 42.059 -0.297 0.000 0.914 166 L HN 0.807 nan 8.230 nan 0.000 0.439 167 G N -0.459 108.203 108.800 -0.232 0.000 2.489 167 G HA2 0.214 4.174 3.960 0.000 0.000 0.271 167 G HA3 0.214 4.174 3.960 0.000 0.000 0.271 167 G C 0.804 175.608 174.900 -0.160 0.000 1.427 167 G CA 0.509 45.499 45.100 -0.184 0.000 1.057 167 G HN 0.247 nan 8.290 nan 0.000 0.532 168 T N -2.079 112.395 114.554 -0.133 0.000 3.044 168 T HA 0.194 4.544 4.350 0.000 0.000 0.260 168 T C 0.646 175.283 174.700 -0.104 0.000 1.019 168 T CA 0.122 62.165 62.100 -0.095 0.000 0.921 168 T CB -0.029 68.803 68.868 -0.059 0.000 1.053 168 T HN 0.613 nan 8.240 nan 0.000 0.533 169 E N 1.922 122.029 120.200 -0.155 0.000 2.442 169 E HA 0.089 4.439 4.350 0.000 0.000 0.262 169 E C -0.002 176.488 176.600 -0.183 0.000 1.004 169 E CA -0.111 56.200 56.400 -0.149 0.000 0.928 169 E CB 1.161 30.768 29.700 -0.155 0.000 0.937 169 E HN 0.313 nan 8.360 nan 0.000 0.446 170 K N 0.873 121.232 120.400 -0.068 0.000 2.370 170 K HA 0.004 4.324 4.320 0.000 0.000 0.194 170 K C 0.577 177.249 176.600 0.119 0.000 1.070 170 K CA -0.025 56.297 56.287 0.058 0.000 0.998 170 K CB 0.350 32.897 32.500 0.078 0.000 0.911 170 K HN 0.644 nan 8.250 nan 0.000 0.533 171 E N 1.843 122.066 120.200 0.038 0.000 2.398 171 E HA -0.013 4.337 4.350 0.000 0.000 0.263 171 E C 1.057 177.727 176.600 0.116 0.000 1.046 171 E CA -0.009 56.436 56.400 0.075 0.000 0.908 171 E CB 1.185 30.912 29.700 0.046 0.000 0.963 171 E HN -0.274 nan 8.360 nan 0.000 0.431 172 V N 1.768 121.781 119.914 0.164 0.000 2.270 172 V HA -0.199 3.921 4.120 0.000 0.000 0.245 172 V C 1.438 177.662 176.094 0.217 0.000 1.043 172 V CA 1.947 64.355 62.300 0.180 0.000 1.014 172 V CB -0.640 31.179 31.823 -0.006 0.000 0.645 172 V HN 0.793 nan 8.190 nan 0.000 0.447 173 E N 0.893 121.247 120.200 0.257 0.000 2.029 173 E HA 0.262 4.612 4.350 0.000 0.000 0.276 173 E C -1.389 175.331 176.600 0.200 0.000 1.163 173 E CA -0.098 56.508 56.400 0.344 0.000 0.909 173 E CB 0.437 30.318 29.700 0.301 0.000 1.046 173 E HN 0.260 nan 8.360 nan 0.000 0.406 174 V N 6.798 126.859 119.914 0.244 0.000 2.462 174 V HA 0.252 4.372 4.120 0.000 0.000 0.288 174 V C -0.113 176.139 176.094 0.263 0.000 1.020 174 V CA -0.750 61.650 62.300 0.166 0.000 0.857 174 V CB 1.186 33.045 31.823 0.061 0.000 1.013 174 V HN 0.631 nan 8.190 nan 0.000 0.431 175 I N 4.123 124.787 120.570 0.157 0.000 2.588 175 I HA 0.672 4.842 4.170 0.000 0.000 0.283 175 I C 0.975 177.212 176.117 0.199 0.000 1.119 175 I CA 1.349 62.744 61.300 0.158 0.000 1.419 175 I CB 1.083 39.106 38.000 0.037 0.000 1.394 175 I HN 0.832 nan 8.210 nan 0.000 0.562 176 G N 3.004 111.965 108.800 0.270 0.000 2.325 176 G HA2 0.513 4.474 3.960 0.000 0.000 0.297 176 G HA3 0.513 4.474 3.960 0.000 0.000 0.297 176 G C -0.823 174.292 174.900 0.357 0.000 1.448 176 G CA -0.230 45.037 45.100 0.280 0.000 0.838 176 G HN 0.865 nan 8.290 nan 0.000 0.579 177 G N -1.106 107.899 108.800 0.342 0.000 3.247 177 G HA2 0.681 4.641 3.960 0.000 0.000 0.163 177 G HA3 0.681 4.641 3.960 0.000 0.000 0.163 177 G C 1.457 176.718 174.900 0.602 0.000 1.206 177 G CA 0.763 46.128 45.100 0.442 0.000 0.918 177 G HN 1.705 nan 8.290 nan 0.000 0.625 178 A N 0.332 123.468 122.820 0.527 0.000 2.172 178 A HA 0.026 4.346 4.320 0.000 0.000 0.216 178 A C 1.850 179.567 177.584 0.221 0.000 1.154 178 A CA 2.122 54.342 52.037 0.305 0.000 0.701 178 A CB -0.590 18.394 19.000 -0.027 0.000 0.789 178 A HN 0.573 nan 8.150 nan 0.000 0.465 179 D N 0.034 120.537 120.400 0.173 0.000 2.219 179 D HA -0.139 4.501 4.640 0.000 0.000 0.205 179 D C 1.306 177.601 176.300 -0.009 0.000 0.970 179 D CA 1.156 55.200 54.000 0.073 0.000 0.851 179 D CB -0.196 40.641 40.800 0.061 0.000 0.943 179 D HN 0.421 nan 8.370 nan 0.000 0.488 180 K N -1.178 119.224 120.400 0.003 0.000 2.391 180 K HA 0.132 4.452 4.320 0.000 0.000 0.197 180 K C -0.198 176.133 176.600 -0.449 0.000 1.087 180 K CA -0.007 56.121 56.287 -0.265 0.000 1.012 180 K CB 1.147 33.431 32.500 -0.359 0.000 0.925 180 K HN 0.223 nan 8.250 nan 0.000 0.547 181 Y N -0.234 120.153 120.300 0.145 0.000 2.524 181 Y HA 0.369 4.919 4.550 0.000 0.000 0.347 181 Y C -0.307 175.848 175.900 0.425 0.000 1.005 181 Y CA -1.185 57.062 58.100 0.245 0.000 1.025 181 Y CB 1.627 40.286 38.460 0.331 0.000 1.275 181 Y HN -0.070 nan 8.280 nan 0.000 0.460 182 H N 0.097 119.418 119.070 0.418 0.000 2.538 182 H HA 0.437 4.993 4.556 0.000 0.000 0.353 182 H C -0.700 174.858 175.328 0.382 0.000 1.109 182 H CA -1.783 54.432 56.048 0.279 0.000 1.192 182 H CB 1.891 31.719 29.762 0.109 0.000 1.555 182 H HN 0.614 nan 8.280 nan 0.000 0.518 183 S N 1.772 117.765 115.700 0.489 0.000 2.549 183 S HA 0.511 4.981 4.470 0.000 0.000 0.279 183 S C 0.168 174.899 174.600 0.218 0.000 1.321 183 S CA -0.564 57.864 58.200 0.381 0.000 1.054 183 S CB 0.889 64.327 63.200 0.396 0.000 0.899 183 S HN 0.317 nan 8.310 nan 0.000 0.497 184 V N 2.141 122.184 119.914 0.215 0.000 3.012 184 V HA 0.447 4.567 4.120 0.000 0.000 0.307 184 V C 0.296 176.510 176.094 0.200 0.000 1.166 184 V CA -0.950 61.466 62.300 0.195 0.000 0.974 184 V CB 1.905 33.888 31.823 0.266 0.000 1.040 184 V HN 1.421 nan 8.190 nan 0.000 0.428 185 C N 3.880 123.275 119.300 0.158 0.000 2.560 185 C HA 0.496 4.956 4.460 0.000 0.000 0.334 185 C C 2.005 177.196 174.990 0.335 0.000 1.404 185 C CA -0.042 59.088 59.018 0.187 0.000 2.410 185 C CB 0.254 28.060 27.740 0.110 0.000 2.268 185 C HN 1.073 nan 8.230 nan 0.000 0.673 186 R N -0.315 120.407 120.500 0.371 0.000 2.080 186 R HA -0.090 4.250 4.340 0.000 0.000 0.236 186 R C 2.114 178.591 176.300 0.295 0.000 1.137 186 R CA 1.966 58.258 56.100 0.321 0.000 0.943 186 R CB -0.451 30.034 30.300 0.308 0.000 0.846 186 R HN 0.867 nan 8.270 nan 0.000 0.431 187 L N -0.228 121.139 121.223 0.240 0.000 2.017 187 L HA -0.246 4.094 4.340 0.000 0.000 0.208 187 L C 2.700 179.684 176.870 0.190 0.000 1.073 187 L CA 1.288 56.256 54.840 0.214 0.000 0.745 187 L CB -0.400 41.740 42.059 0.136 0.000 0.894 187 L HN 0.422 nan 8.230 nan 0.000 0.432 188 C N -1.563 117.824 119.300 0.144 0.000 2.432 188 C HA -0.178 4.282 4.460 0.000 0.000 0.280 188 C C 2.665 177.709 174.990 0.089 0.000 1.353 188 C CA -0.056 59.020 59.018 0.095 0.000 1.766 188 C CB -0.952 26.820 27.740 0.053 0.000 1.924 188 C HN 0.495 nan 8.230 nan 0.000 0.509 189 Y N 0.358 120.647 120.300 -0.017 0.000 2.207 189 Y HA -0.178 4.372 4.550 0.000 0.000 0.287 189 Y C 1.845 177.595 175.900 -0.251 0.000 1.156 189 Y CA 1.770 59.761 58.100 -0.183 0.000 1.182 189 Y CB -0.355 37.863 38.460 -0.403 0.000 0.979 189 Y HN 0.360 nan 8.280 nan 0.000 0.521 190 F N -0.342 119.664 119.950 0.093 0.000 2.727 190 F HA 0.158 4.685 4.527 0.000 0.000 0.302 190 F C 1.370 177.159 175.800 -0.018 0.000 1.097 190 F CA -0.331 57.684 58.000 0.026 0.000 1.330 190 F CB 0.026 39.078 39.000 0.086 0.000 1.084 190 F HN -0.230 nan 8.300 nan 0.000 0.578 191 K N 0.000 120.475 120.400 0.125 0.000 2.780 191 K HA 0.000 4.320 4.320 0.000 0.000 0.191 191 K CA 0.000 56.331 56.287 0.073 0.000 0.838 191 K CB 0.000 32.529 32.500 0.048 0.000 1.064 191 K HN 0.000 nan 8.250 nan 0.000 0.543