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_F DATA FIRST_RESID 18 DATA SEQUENCE RGQIQVILGP MFSGKSTELM RRVRRFQIAQ YKCLVIKYAK DTRXXXXXXX DATA SEQUENCE XXXXXXXALP ACLLRDVAQE ALGVAVIGID EGQFFPDIVE FCEAMANAGK DATA SEQUENCE TVIVAALDGT FQRKPFGAIL NLVPLAESVV KLTAVCMECF REAAYTKRLG 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 0.000 176.289 176.300 -0.019 0.000 0.893 18 R CA 0.000 56.099 56.100 -0.002 0.000 0.921 18 R CB 0.000 30.309 30.300 0.016 0.000 0.687 19 G N 0.662 109.441 108.800 -0.035 0.000 2.580 19 G HA2 0.473 4.433 3.960 0.000 0.000 0.278 19 G HA3 0.473 4.433 3.960 0.000 0.000 0.278 19 G C -0.928 173.940 174.900 -0.053 0.000 1.212 19 G CA -0.012 45.053 45.100 -0.058 0.000 0.939 19 G HN 0.353 nan 8.290 nan 0.000 0.513 20 Q N -1.103 118.657 119.800 -0.068 0.000 2.503 20 Q HA 0.264 4.605 4.340 0.000 0.000 0.268 20 Q C -1.660 174.305 176.000 -0.059 0.000 0.982 20 Q CA -0.542 55.229 55.803 -0.054 0.000 0.907 20 Q CB 2.238 30.945 28.738 -0.052 0.000 1.467 20 Q HN 0.528 nan 8.270 nan 0.000 0.394 21 I N 2.547 123.094 120.570 -0.039 0.000 2.406 21 I HA 0.366 4.536 4.170 0.000 0.000 0.290 21 I C -0.547 175.559 176.117 -0.018 0.000 0.999 21 I CA -0.557 60.724 61.300 -0.031 0.000 1.124 21 I CB 1.929 39.915 38.000 -0.023 0.000 1.289 21 I HN 0.408 nan 8.210 nan 0.000 0.441 22 Q N 5.097 124.888 119.800 -0.014 0.000 2.333 22 Q HA 0.650 4.990 4.340 0.000 0.000 0.267 22 Q C -1.267 174.731 176.000 -0.004 0.000 1.012 22 Q CA -0.802 55.000 55.803 -0.003 0.000 0.824 22 Q CB 3.332 32.076 28.738 0.011 0.000 1.290 22 Q HN 0.420 nan 8.270 nan 0.000 0.449 23 V N 3.803 123.714 119.914 -0.005 0.000 2.487 23 V HA 0.500 4.620 4.120 0.000 0.000 0.298 23 V C -0.501 175.586 176.094 -0.011 0.000 1.028 23 V CA -0.665 61.630 62.300 -0.010 0.000 0.860 23 V CB 1.556 33.371 31.823 -0.013 0.000 0.991 23 V HN 0.656 nan 8.190 nan 0.000 0.427 24 I N 5.944 126.505 120.570 -0.015 0.000 2.354 24 I HA 0.459 4.629 4.170 0.000 0.000 0.286 24 I C -0.333 175.765 176.117 -0.031 0.000 1.007 24 I CA -0.037 61.253 61.300 -0.017 0.000 1.167 24 I CB 1.123 39.117 38.000 -0.010 0.000 1.320 24 I HN 0.380 nan 8.210 nan 0.000 0.458 25 L N 5.261 126.465 121.223 -0.032 0.000 2.331 25 L HA 0.998 5.338 4.340 0.000 0.000 0.268 25 L C 0.522 177.365 176.870 -0.044 0.000 1.015 25 L CA -0.671 54.144 54.840 -0.042 0.000 0.807 25 L CB 1.831 43.869 42.059 -0.035 0.000 1.293 25 L HN 0.747 nan 8.230 nan 0.000 0.451 26 G N 0.029 108.798 108.800 -0.052 0.000 2.350 26 G HA2 0.231 4.191 3.960 0.000 0.000 0.304 26 G HA3 0.231 4.191 3.960 0.000 0.000 0.304 26 G C -3.290 171.572 174.900 -0.062 0.000 1.421 26 G CA -0.740 44.326 45.100 -0.056 0.000 0.934 26 G HN 0.310 nan 8.290 nan 0.000 0.632 27 P HA 0.398 nan 4.420 nan 0.000 0.289 27 P C 0.411 177.646 177.300 -0.108 0.000 1.299 27 P CA -0.499 62.570 63.100 -0.052 0.000 0.766 27 P CB 0.570 32.259 31.700 -0.018 0.000 1.226 28 M N -0.873 118.605 119.600 -0.203 0.000 2.232 28 M HA 0.119 4.599 4.480 0.000 0.000 0.321 28 M C 0.314 176.410 176.300 -0.340 0.000 1.101 28 M CA 0.717 55.711 55.300 -0.511 0.000 1.181 28 M CB -0.768 31.236 32.600 -0.993 0.000 1.432 28 M HN 0.372 nan 8.290 nan 0.000 0.457 29 F N -1.329 118.639 119.950 0.029 0.000 2.953 29 F HA -0.283 4.244 4.527 0.000 0.000 0.292 29 F C 1.346 177.159 175.800 0.022 0.000 0.747 29 F CA 0.419 58.440 58.000 0.035 0.000 1.222 29 F CB -2.387 36.644 39.000 0.053 0.000 1.457 29 F HN 0.708 nan 8.300 nan 0.000 0.383 30 S N -0.618 115.140 115.700 0.095 0.000 2.540 30 S HA 0.517 4.987 4.470 0.000 0.000 0.218 30 S C 1.484 176.110 174.600 0.042 0.000 0.977 30 S CA 0.480 58.716 58.200 0.061 0.000 0.918 30 S CB 1.004 64.215 63.200 0.018 0.000 0.806 30 S HN 1.672 nan 8.310 nan 0.000 0.496 31 G N 2.034 110.862 108.800 0.047 0.000 2.160 31 G HA2 -0.286 3.674 3.960 0.000 0.000 0.244 31 G HA3 -0.286 3.674 3.960 0.000 0.000 0.244 31 G C 0.660 175.570 174.900 0.017 0.000 1.022 31 G CA 0.444 45.566 45.100 0.038 0.000 0.741 31 G HN 0.504 nan 8.290 nan 0.000 0.508 32 K N 0.093 120.493 120.400 0.000 0.000 2.020 32 K HA -0.119 4.202 4.320 0.000 0.000 0.212 32 K C 2.687 179.289 176.600 0.003 0.000 1.050 32 K CA 1.805 58.086 56.287 -0.009 0.000 0.929 32 K CB -0.310 32.170 32.500 -0.033 0.000 0.714 32 K HN 0.350 nan 8.250 nan 0.000 0.443 33 S N 0.327 116.032 115.700 0.008 0.000 2.370 33 S HA -0.129 4.341 4.470 0.000 0.000 0.226 33 S C 2.016 176.632 174.600 0.026 0.000 1.033 33 S CA 1.720 59.933 58.200 0.021 0.000 1.011 33 S CB -0.312 62.905 63.200 0.028 0.000 0.852 33 S HN 0.368 nan 8.310 nan 0.000 0.457 34 T N 1.326 115.896 114.554 0.027 0.000 2.746 34 T HA -0.107 4.243 4.350 0.000 0.000 0.267 34 T C 1.865 176.579 174.700 0.023 0.000 1.039 34 T CA 1.569 63.686 62.100 0.027 0.000 1.142 34 T CB -0.325 68.561 68.868 0.030 0.000 0.866 34 T HN 0.424 nan 8.240 nan 0.000 0.444 35 E N 1.111 121.323 120.200 0.019 0.000 2.106 35 E HA -0.082 4.268 4.350 0.000 0.000 0.192 35 E C 1.991 178.605 176.600 0.022 0.000 0.984 35 E CA 0.660 57.070 56.400 0.016 0.000 0.806 35 E CB -0.538 29.168 29.700 0.010 0.000 0.750 35 E HN 0.384 nan 8.360 nan 0.000 0.458 36 L N -0.211 121.026 121.223 0.023 0.000 2.017 36 L HA -0.146 4.194 4.340 0.000 0.000 0.208 36 L C 2.056 178.950 176.870 0.040 0.000 1.073 36 L CA 1.867 56.725 54.840 0.030 0.000 0.745 36 L CB -0.494 41.580 42.059 0.026 0.000 0.894 36 L HN 0.184 nan 8.230 nan 0.000 0.432 37 M N -0.543 119.079 119.600 0.037 0.000 2.117 37 M HA -0.180 4.300 4.480 0.000 0.000 0.262 37 M C 2.449 178.773 176.300 0.039 0.000 1.065 37 M CA 1.578 56.902 55.300 0.040 0.000 1.114 37 M CB -1.406 31.215 32.600 0.035 0.000 1.361 37 M HN 0.374 nan 8.290 nan 0.000 0.408 38 R N 0.326 120.843 120.500 0.029 0.000 2.094 38 R HA -0.170 4.170 4.340 0.000 0.000 0.239 38 R C 2.328 178.639 176.300 0.017 0.000 1.137 38 R CA 1.770 57.881 56.100 0.017 0.000 0.943 38 R CB -0.081 30.224 30.300 0.008 0.000 0.850 38 R HN 0.336 nan 8.270 nan 0.000 0.433 39 R N -0.332 120.190 120.500 0.036 0.000 2.081 39 R HA -0.089 4.252 4.340 0.000 0.000 0.235 39 R C 2.335 178.728 176.300 0.155 0.000 1.131 39 R CA 1.579 57.718 56.100 0.065 0.000 0.960 39 R CB -0.327 30.031 30.300 0.096 0.000 0.856 39 R HN 0.140 nan 8.270 nan 0.000 0.436 40 V N 0.975 120.978 119.914 0.148 0.000 2.358 40 V HA -0.227 3.893 4.120 0.000 0.000 0.246 40 V C 2.279 178.471 176.094 0.164 0.000 1.047 40 V CA 1.657 64.066 62.300 0.182 0.000 1.035 40 V CB -0.481 31.399 31.823 0.096 0.000 0.658 40 V HN 0.291 nan 8.190 nan 0.000 0.452 41 R N -0.429 120.125 120.500 0.089 0.000 2.152 41 R HA -0.117 4.223 4.340 0.000 0.000 0.232 41 R C 2.520 178.840 176.300 0.034 0.000 1.117 41 R CA 1.169 57.307 56.100 0.062 0.000 0.981 41 R CB -0.279 30.043 30.300 0.037 0.000 0.870 41 R HN 0.490 nan 8.270 nan 0.000 0.451 42 R N -0.483 120.000 120.500 -0.027 0.000 2.081 42 R HA -0.124 4.216 4.340 0.000 0.000 0.235 42 R C 1.896 178.090 176.300 -0.177 0.000 1.131 42 R CA 1.632 57.637 56.100 -0.157 0.000 0.960 42 R CB -0.247 29.860 30.300 -0.322 0.000 0.856 42 R HN 0.190 nan 8.270 nan 0.000 0.436 43 F N 0.424 120.357 119.950 -0.028 0.000 2.163 43 F HA -0.123 4.404 4.527 0.000 0.000 0.297 43 F C 2.799 178.680 175.800 0.136 0.000 1.094 43 F CA 1.064 59.044 58.000 -0.034 0.000 1.290 43 F CB -0.236 38.611 39.000 -0.254 0.000 1.017 43 F HN 0.062 nan 8.300 nan 0.000 0.483 44 Q N 0.560 120.516 119.800 0.260 0.000 2.050 44 Q HA -0.234 4.106 4.340 0.000 0.000 0.202 44 Q C 2.232 178.317 176.000 0.142 0.000 0.980 44 Q CA 1.674 57.592 55.803 0.191 0.000 0.840 44 Q CB -0.340 28.475 28.738 0.128 0.000 0.898 44 Q HN 0.478 nan 8.270 nan 0.000 0.424 45 I N 0.151 120.781 120.570 0.100 0.000 2.700 45 I HA -0.152 4.018 4.170 0.000 0.000 0.261 45 I C 1.340 177.503 176.117 0.077 0.000 1.219 45 I CA 1.067 62.407 61.300 0.066 0.000 1.463 45 I CB 0.044 38.063 38.000 0.033 0.000 1.092 45 I HN 0.198 nan 8.210 nan 0.000 0.452 46 A N -0.642 122.256 122.820 0.131 0.000 2.415 46 A HA 0.168 4.488 4.320 0.000 0.000 0.248 46 A C 1.014 178.681 177.584 0.139 0.000 1.299 46 A CA -0.024 52.101 52.037 0.146 0.000 0.899 46 A CB -0.108 19.014 19.000 0.204 0.000 0.997 46 A HN 0.530 nan 8.150 nan 0.000 0.506 47 Q N -2.788 117.087 119.800 0.126 0.000 2.393 47 Q HA -0.207 4.133 4.340 0.000 0.000 0.211 47 Q C -0.967 175.058 176.000 0.042 0.000 0.653 47 Q CA 0.832 56.666 55.803 0.053 0.000 1.331 47 Q CB -2.397 26.331 28.738 -0.018 0.000 1.349 47 Q HN 0.758 nan 8.270 nan 0.000 0.824 48 Y N 1.447 121.797 120.300 0.084 0.000 2.497 48 Y HA 0.114 4.664 4.550 0.000 0.000 0.334 48 Y C 1.317 177.246 175.900 0.048 0.000 1.199 48 Y CA 0.363 58.508 58.100 0.074 0.000 1.425 48 Y CB 0.563 39.096 38.460 0.122 0.000 1.291 48 Y HN -0.267 nan 8.280 nan 0.000 0.562 49 K N 3.028 123.533 120.400 0.175 0.000 2.339 49 K HA 0.237 4.557 4.320 0.000 0.000 0.286 49 K C -0.921 175.739 176.600 0.099 0.000 1.050 49 K CA 0.019 56.369 56.287 0.105 0.000 0.956 49 K CB 0.339 32.876 32.500 0.060 0.000 0.990 49 K HN 0.659 nan 8.250 nan 0.000 0.475 50 C N 3.637 122.983 119.300 0.076 0.000 2.614 50 C HA 0.661 5.121 4.460 0.000 0.000 0.320 50 C C -0.531 174.480 174.990 0.035 0.000 1.200 50 C CA -1.108 57.939 59.018 0.048 0.000 1.700 50 C CB 1.079 28.858 27.740 0.064 0.000 2.275 50 C HN 0.755 nan 8.230 nan 0.000 0.492 51 L N 2.099 123.335 121.223 0.022 0.000 2.436 51 L HA 0.851 5.191 4.340 0.000 0.000 0.268 51 L C -1.178 175.704 176.870 0.020 0.000 0.974 51 L CA -0.117 54.738 54.840 0.024 0.000 0.826 51 L CB 1.775 43.850 42.059 0.028 0.000 1.291 51 L HN 0.531 nan 8.230 nan 0.000 0.406 52 V N 6.093 126.020 119.914 0.022 0.000 2.448 52 V HA 0.542 4.662 4.120 0.000 0.000 0.295 52 V C -0.137 175.967 176.094 0.017 0.000 1.025 52 V CA -0.338 61.975 62.300 0.021 0.000 0.859 52 V CB 1.656 33.497 31.823 0.031 0.000 0.988 52 V HN 0.636 nan 8.190 nan 0.000 0.431 53 I N 4.701 125.272 120.570 0.002 0.000 2.404 53 I HA 0.541 4.711 4.170 0.000 0.000 0.293 53 I C -0.094 176.073 176.117 0.083 0.000 0.992 53 I CA -0.321 60.977 61.300 -0.004 0.000 1.149 53 I CB 1.664 39.577 38.000 -0.144 0.000 1.315 53 I HN 0.506 nan 8.210 nan 0.000 0.446 54 K N 4.273 124.764 120.400 0.152 0.000 2.328 54 K HA 0.376 4.696 4.320 0.000 0.000 0.246 54 K C -1.296 175.518 176.600 0.357 0.000 0.955 54 K CA -0.837 55.588 56.287 0.231 0.000 0.817 54 K CB 1.724 34.300 32.500 0.126 0.000 1.208 54 K HN 0.433 nan 8.250 nan 0.000 0.432 55 Y N 2.515 122.914 120.300 0.166 0.000 2.537 55 Y HA 0.143 4.693 4.550 0.000 0.000 0.339 55 Y C 0.752 176.592 175.900 -0.100 0.000 1.066 55 Y CA 0.212 58.259 58.100 -0.087 0.000 1.357 55 Y CB 0.836 39.112 38.460 -0.307 0.000 1.175 55 Y HN 0.769 nan 8.280 nan 0.000 0.525 56 A N 5.796 128.356 122.820 -0.433 0.000 1.972 56 A HA -0.161 4.159 4.320 0.000 0.000 0.219 56 A C 2.034 179.308 177.584 -0.517 0.000 1.169 56 A CA 1.611 53.428 52.037 -0.367 0.000 0.635 56 A CB -0.311 18.540 19.000 -0.249 0.000 0.810 56 A HN 0.835 nan 8.150 nan 0.000 0.446 57 K N -0.395 119.404 120.400 -1.002 0.000 2.459 57 K HA -0.026 4.294 4.320 0.000 0.000 0.193 57 K C -0.199 176.123 176.600 -0.465 0.000 1.030 57 K CA 0.261 56.108 56.287 -0.733 0.000 1.026 57 K CB 0.151 32.160 32.500 -0.818 0.000 0.809 57 K HN 0.345 nan 8.250 nan 0.000 0.504 58 D N 1.295 121.463 120.400 -0.387 0.000 2.428 58 D HA 0.011 4.651 4.640 0.000 0.000 0.221 58 D C 0.024 176.272 176.300 -0.087 0.000 1.123 58 D CA 0.111 54.029 54.000 -0.137 0.000 0.869 58 D CB 1.158 41.959 40.800 0.002 0.000 1.032 58 D HN 0.080 nan 8.370 nan 0.000 0.506 59 T N 0.524 115.038 114.554 -0.068 0.000 3.215 59 T HA 0.280 4.630 4.350 0.000 0.000 0.271 59 T C 1.019 175.714 174.700 -0.009 0.000 1.012 59 T CA -0.560 61.514 62.100 -0.043 0.000 0.899 59 T CB 0.404 69.238 68.868 -0.058 0.000 1.089 59 T HN 0.156 nan 8.240 nan 0.000 0.552 76 L N 3.913 125.151 121.223 0.024 0.000 2.418 76 L HA 0.342 4.682 4.340 0.000 0.000 0.274 76 L C -1.748 175.144 176.870 0.036 0.000 1.135 76 L CA -1.373 53.480 54.840 0.022 0.000 0.870 76 L CB 1.117 43.184 42.059 0.014 0.000 1.154 76 L HN 0.419 nan 8.230 nan 0.000 0.462 77 P HA 0.346 nan 4.420 nan 0.000 0.279 77 P C -1.288 176.047 177.300 0.058 0.000 1.239 77 P CA -0.319 62.804 63.100 0.038 0.000 0.789 77 P CB 1.645 33.340 31.700 -0.007 0.000 0.933 78 A N 1.734 124.633 122.820 0.131 0.000 2.612 78 A HA 0.506 4.826 4.320 0.000 0.000 0.293 78 A C 0.240 177.998 177.584 0.291 0.000 1.075 78 A CA -0.441 51.710 52.037 0.189 0.000 0.680 78 A CB 0.601 19.710 19.000 0.180 0.000 1.279 78 A HN 0.493 nan 8.150 nan 0.000 0.411 79 C N -0.132 119.308 119.300 0.234 0.000 2.964 79 C HA 0.549 5.009 4.460 0.000 0.000 0.358 79 C C 0.281 175.476 174.990 0.342 0.000 1.289 79 C CA 0.287 59.424 59.018 0.199 0.000 1.856 79 C CB -0.763 27.012 27.740 0.057 0.000 2.488 79 C HN 0.623 nan 8.230 nan 0.000 0.604 80 L N 0.445 121.860 121.223 0.320 0.000 2.408 80 L HA 0.376 4.716 4.340 0.000 0.000 0.268 80 L C 0.353 177.268 176.870 0.075 0.000 0.986 80 L CA -0.456 54.538 54.840 0.256 0.000 0.820 80 L CB 1.935 44.072 42.059 0.129 0.000 1.303 80 L HN 0.150 nan 8.230 nan 0.000 0.411 81 L N 2.211 123.334 121.223 -0.165 0.000 2.201 81 L HA -0.027 4.314 4.340 0.000 0.000 0.212 81 L C 2.415 179.095 176.870 -0.318 0.000 1.105 81 L CA 0.992 55.446 54.840 -0.642 0.000 0.775 81 L CB -0.413 40.838 42.059 -1.346 0.000 0.913 81 L HN 0.659 nan 8.230 nan 0.000 0.440 82 R N 0.349 120.819 120.500 -0.051 0.000 2.127 82 R HA -0.184 4.156 4.340 0.000 0.000 0.238 82 R C 1.370 177.702 176.300 0.053 0.000 1.134 82 R CA 1.585 57.730 56.100 0.074 0.000 0.975 82 R CB -0.132 30.215 30.300 0.078 0.000 0.865 82 R HN 0.370 nan 8.270 nan 0.000 0.447 83 D N -0.644 119.770 120.400 0.023 0.000 2.371 83 D HA -0.080 4.560 4.640 0.000 0.000 0.221 83 D C 1.066 177.379 176.300 0.021 0.000 0.986 83 D CA 0.633 54.649 54.000 0.027 0.000 0.899 83 D CB 0.480 41.299 40.800 0.032 0.000 0.902 83 D HN 0.093 nan 8.370 nan 0.000 0.530 84 V N -0.233 119.685 119.914 0.007 0.000 3.330 84 V HA 0.295 4.415 4.120 0.000 0.000 0.309 84 V C 1.688 177.839 176.094 0.096 0.000 1.481 84 V CA 0.424 62.733 62.300 0.015 0.000 1.068 84 V CB 0.504 32.300 31.823 -0.045 0.000 0.935 84 V HN 0.059 nan 8.190 nan 0.000 0.453 85 A N -0.439 122.476 122.820 0.159 0.000 1.972 85 A HA -0.263 4.057 4.320 0.000 0.000 0.219 85 A C 1.933 179.584 177.584 0.112 0.000 1.169 85 A CA 2.249 54.432 52.037 0.244 0.000 0.635 85 A CB -0.293 18.841 19.000 0.223 0.000 0.810 85 A HN 0.620 nan 8.150 nan 0.000 0.446 86 Q N -0.693 119.150 119.800 0.072 0.000 2.079 86 Q HA -0.208 4.132 4.340 0.000 0.000 0.200 86 Q C 1.894 177.916 176.000 0.036 0.000 0.974 86 Q CA 1.807 57.634 55.803 0.041 0.000 0.840 86 Q CB -0.064 28.693 28.738 0.031 0.000 0.898 86 Q HN 0.733 nan 8.270 nan 0.000 0.430 87 E N 0.056 120.283 120.200 0.044 0.000 2.077 87 E HA -0.163 4.187 4.350 0.000 0.000 0.193 87 E C 1.726 178.352 176.600 0.043 0.000 0.989 87 E CA 1.257 57.680 56.400 0.038 0.000 0.800 87 E CB -0.222 29.499 29.700 0.035 0.000 0.746 87 E HN 0.442 nan 8.360 nan 0.000 0.452 88 A N 0.512 123.376 122.820 0.073 0.000 2.019 88 A HA -0.129 4.191 4.320 0.000 0.000 0.219 88 A C 1.936 179.524 177.584 0.007 0.000 1.164 88 A CA 0.834 52.916 52.037 0.075 0.000 0.644 88 A CB -0.335 18.786 19.000 0.202 0.000 0.805 88 A HN 0.158 nan 8.150 nan 0.000 0.449 89 L N -0.441 120.782 121.223 -0.001 0.000 2.141 89 L HA -0.020 4.320 4.340 0.000 0.000 0.209 89 L C 2.241 179.102 176.870 -0.016 0.000 1.094 89 L CA 1.751 56.576 54.840 -0.025 0.000 0.763 89 L CB -1.240 40.808 42.059 -0.019 0.000 0.908 89 L HN 0.392 nan 8.230 nan 0.000 0.437 90 G N -1.796 107.003 108.800 -0.001 0.000 3.314 90 G HA2 0.287 4.247 3.960 0.000 0.000 0.238 90 G HA3 0.287 4.247 3.960 0.000 0.000 0.238 90 G C -0.002 174.902 174.900 0.006 0.000 1.184 90 G CA 0.058 45.159 45.100 0.001 0.000 0.806 90 G HN 0.088 nan 8.290 nan 0.000 0.536 91 V N -0.694 119.222 119.914 0.003 0.000 2.914 91 V HA 0.634 4.754 4.120 0.000 0.000 0.314 91 V C 0.700 176.796 176.094 0.003 0.000 1.084 91 V CA -0.025 62.281 62.300 0.011 0.000 0.963 91 V CB 1.976 33.807 31.823 0.014 0.000 1.025 91 V HN 0.143 nan 8.190 nan 0.000 0.432 92 A N 3.228 126.065 122.820 0.029 0.000 2.044 92 A HA 0.450 4.771 4.320 0.000 0.000 0.213 92 A C 0.329 177.860 177.584 -0.089 0.000 1.169 92 A CA 0.446 52.502 52.037 0.031 0.000 0.724 92 A CB 0.332 19.458 19.000 0.209 0.000 0.840 92 A HN 0.634 nan 8.150 nan 0.000 0.463 93 V N 1.009 120.855 119.914 -0.114 0.000 2.577 93 V HA 0.446 4.566 4.120 0.000 0.000 0.303 93 V C -1.103 174.922 176.094 -0.116 0.000 1.042 93 V CA -0.319 61.838 62.300 -0.237 0.000 0.872 93 V CB 1.560 33.145 31.823 -0.396 0.000 0.998 93 V HN 0.321 nan 8.190 nan 0.000 0.423 94 I N 3.747 124.255 120.570 -0.104 0.000 2.418 94 I HA 0.653 4.823 4.170 0.000 0.000 0.287 94 I C 0.666 176.770 176.117 -0.022 0.000 1.008 94 I CA -0.350 60.935 61.300 -0.025 0.000 1.104 94 I CB 1.975 39.995 38.000 0.034 0.000 1.264 94 I HN 0.716 nan 8.210 nan 0.000 0.438 95 G N 7.034 115.830 108.800 -0.005 0.000 2.343 95 G HA2 0.756 4.716 3.960 0.000 0.000 0.319 95 G HA3 0.756 4.716 3.960 0.000 0.000 0.319 95 G C -0.733 174.166 174.900 -0.001 0.000 1.126 95 G CA -0.410 44.691 45.100 0.002 0.000 0.889 95 G HN 0.505 nan 8.290 nan 0.000 0.457 96 I N 1.881 122.448 120.570 -0.005 0.000 2.382 96 I HA 0.213 4.383 4.170 0.000 0.000 0.286 96 I C -0.964 175.177 176.117 0.041 0.000 1.002 96 I CA -0.749 60.540 61.300 -0.018 0.000 1.135 96 I CB 2.110 40.055 38.000 -0.092 0.000 1.288 96 I HN 0.319 nan 8.210 nan 0.000 0.448 97 D N 6.124 126.581 120.400 0.094 0.000 2.177 97 D HA 0.222 4.862 4.640 0.000 0.000 0.247 97 D C -0.128 176.276 176.300 0.173 0.000 1.063 97 D CA 0.204 54.267 54.000 0.105 0.000 0.867 97 D CB 0.865 41.722 40.800 0.096 0.000 1.168 97 D HN 0.561 nan 8.370 nan 0.000 0.445 98 E N 1.683 121.929 120.200 0.077 0.000 2.287 98 E HA -0.182 4.168 4.350 0.000 0.000 0.229 98 E C 0.928 177.526 176.600 -0.002 0.000 1.194 98 E CA 0.431 56.840 56.400 0.014 0.000 0.704 98 E CB -1.452 28.348 29.700 0.166 0.000 1.216 98 E HN 0.674 nan 8.360 nan 0.000 0.381 99 G N 1.528 110.330 108.800 0.003 0.000 2.470 99 G HA2 -0.343 3.617 3.960 0.000 0.000 0.220 99 G HA3 -0.343 3.617 3.960 0.000 0.000 0.220 99 G C 1.480 176.330 174.900 -0.084 0.000 1.121 99 G CA 0.975 46.126 45.100 0.084 0.000 0.766 99 G HN 0.483 nan 8.290 nan 0.000 0.553 100 Q N -0.042 119.505 119.800 -0.421 0.000 2.291 100 Q HA -0.063 4.277 4.340 0.000 0.000 0.206 100 Q C 1.753 177.335 176.000 -0.697 0.000 0.976 100 Q CA 0.961 56.361 55.803 -0.673 0.000 0.875 100 Q CB -0.669 27.303 28.738 -1.277 0.000 0.927 100 Q HN 0.554 nan 8.270 nan 0.000 0.450 101 F N -0.238 119.334 119.950 -0.631 0.000 2.789 101 F HA 0.222 4.749 4.527 0.000 0.000 0.300 101 F C 0.197 175.542 175.800 -0.758 0.000 1.132 101 F CA -0.448 57.014 58.000 -0.895 0.000 1.404 101 F CB 0.369 38.249 39.000 -1.867 0.000 1.114 101 F HN -0.132 nan 8.300 nan 0.000 0.584 102 F N 2.214 122.077 119.950 -0.146 0.000 2.404 102 F HA 0.263 4.790 4.527 0.000 0.000 0.358 102 F C -1.338 174.439 175.800 -0.038 0.000 1.120 102 F CA -2.874 55.087 58.000 -0.065 0.000 1.144 102 F CB 0.450 39.400 39.000 -0.084 0.000 1.133 102 F HN -0.225 nan 8.300 nan 0.000 0.495 103 P HA -0.159 nan 4.420 nan 0.000 0.223 103 P C 0.782 178.144 177.300 0.104 0.000 1.151 103 P CA 1.165 64.328 63.100 0.105 0.000 0.787 103 P CB 0.396 32.153 31.700 0.095 0.000 0.788 104 D N -0.926 119.552 120.400 0.130 0.000 2.339 104 D HA 0.002 4.642 4.640 0.000 0.000 0.217 104 D C 1.626 177.985 176.300 0.098 0.000 1.050 104 D CA -0.237 53.825 54.000 0.104 0.000 0.856 104 D CB -0.621 40.230 40.800 0.086 0.000 0.922 104 D HN -0.024 nan 8.370 nan 0.000 0.518 105 I N -0.340 120.286 120.570 0.094 0.000 2.208 105 I HA -0.251 3.919 4.170 0.000 0.000 0.245 105 I C 1.988 178.163 176.117 0.097 0.000 1.097 105 I CA 1.147 62.489 61.300 0.071 0.000 1.363 105 I CB -0.005 38.035 38.000 0.067 0.000 1.051 105 I HN -0.136 nan 8.210 nan 0.000 0.413 106 V N 1.890 121.850 119.914 0.076 0.000 2.270 106 V HA -0.221 3.899 4.120 0.000 0.000 0.245 106 V C 2.586 178.718 176.094 0.064 0.000 1.043 106 V CA 2.136 64.470 62.300 0.057 0.000 1.014 106 V CB -1.051 30.795 31.823 0.039 0.000 0.645 106 V HN 0.533 nan 8.190 nan 0.000 0.447 107 E N -0.098 120.147 120.200 0.075 0.000 2.150 107 E HA -0.254 4.096 4.350 0.000 0.000 0.193 107 E C 2.156 178.800 176.600 0.072 0.000 0.985 107 E CA 1.453 57.889 56.400 0.061 0.000 0.814 107 E CB -0.732 29.004 29.700 0.060 0.000 0.752 107 E HN 0.580 nan 8.360 nan 0.000 0.466 108 F N 1.884 121.816 119.950 -0.032 0.000 2.075 108 F HA -0.180 4.347 4.527 0.000 0.000 0.297 108 F C 2.351 178.116 175.800 -0.058 0.000 1.113 108 F CA 1.517 59.486 58.000 -0.052 0.000 1.218 108 F CB -0.319 38.632 39.000 -0.081 0.000 0.984 108 F HN 0.009 nan 8.300 nan 0.000 0.472 109 C N 0.155 119.521 119.300 0.109 0.000 2.446 109 C HA -0.133 4.327 4.460 0.000 0.000 0.277 109 C C 2.662 177.599 174.990 -0.087 0.000 1.275 109 C CA 1.325 60.344 59.018 0.001 0.000 1.727 109 C CB -1.042 26.733 27.740 0.059 0.000 2.010 109 C HN 0.605 nan 8.230 nan 0.000 0.486 110 E N 1.676 121.844 120.200 -0.053 0.000 2.077 110 E HA -0.111 4.239 4.350 0.000 0.000 0.193 110 E C 2.096 178.638 176.600 -0.097 0.000 0.989 110 E CA 1.851 58.215 56.400 -0.059 0.000 0.800 110 E CB -0.382 29.301 29.700 -0.029 0.000 0.746 110 E HN 0.493 nan 8.360 nan 0.000 0.452 111 A N 0.440 123.182 122.820 -0.130 0.000 1.902 111 A HA -0.154 4.166 4.320 0.000 0.000 0.217 111 A C 2.177 179.631 177.584 -0.216 0.000 1.181 111 A CA 1.896 53.838 52.037 -0.158 0.000 0.623 111 A CB -0.465 18.438 19.000 -0.161 0.000 0.818 111 A HN 0.298 nan 8.150 nan 0.000 0.443 112 M N -0.496 118.906 119.600 -0.331 0.000 2.175 112 M HA -0.030 4.450 4.480 0.000 0.000 0.264 112 M C 2.476 178.659 176.300 -0.194 0.000 1.063 112 M CA 1.474 56.578 55.300 -0.327 0.000 1.119 112 M CB -1.509 30.793 32.600 -0.497 0.000 1.377 112 M HN 0.478 nan 8.290 nan 0.000 0.415 113 A N 0.688 123.415 122.820 -0.155 0.000 1.930 113 A HA -0.137 4.183 4.320 0.000 0.000 0.217 113 A C 1.959 179.491 177.584 -0.085 0.000 1.175 113 A CA 1.500 53.474 52.037 -0.106 0.000 0.627 113 A CB -0.662 18.289 19.000 -0.081 0.000 0.815 113 A HN 0.458 nan 8.150 nan 0.000 0.443 114 N N 0.370 119.019 118.700 -0.085 0.000 2.381 114 N HA -0.013 4.727 4.740 0.000 0.000 0.182 114 N C 1.395 176.866 175.510 -0.066 0.000 1.025 114 N CA 1.149 54.160 53.050 -0.066 0.000 0.888 114 N CB -0.343 38.108 38.487 -0.059 0.000 0.965 114 N HN 0.460 nan 8.380 nan 0.000 0.438 115 A N -0.305 122.464 122.820 -0.085 0.000 2.278 115 A HA 0.446 4.766 4.320 0.000 0.000 0.212 115 A C 1.397 178.941 177.584 -0.066 0.000 1.213 115 A CA 0.605 52.596 52.037 -0.077 0.000 0.840 115 A CB -0.331 18.611 19.000 -0.097 0.000 0.866 115 A HN 0.277 nan 8.150 nan 0.000 0.489 116 G N -0.867 107.895 108.800 -0.065 0.000 2.157 116 G HA2 -0.223 3.737 3.960 0.000 0.000 0.239 116 G HA3 -0.223 3.737 3.960 0.000 0.000 0.239 116 G C 0.125 174.987 174.900 -0.063 0.000 0.982 116 G CA 0.398 45.467 45.100 -0.051 0.000 0.650 116 G HN 0.524 nan 8.290 nan 0.000 0.527 117 K N 0.857 121.201 120.400 -0.093 0.000 2.118 117 K HA 0.612 4.932 4.320 0.000 0.000 0.264 117 K C 0.372 176.884 176.600 -0.147 0.000 1.000 117 K CA -0.020 56.197 56.287 -0.118 0.000 0.929 117 K CB 0.954 33.375 32.500 -0.131 0.000 1.021 117 K HN 0.045 nan 8.250 nan 0.000 0.463 118 T N 2.051 116.475 114.554 -0.218 0.000 2.728 118 T HA 0.285 4.635 4.350 0.000 0.000 0.296 118 T C -0.667 173.903 174.700 -0.216 0.000 0.940 118 T CA -0.629 61.311 62.100 -0.268 0.000 1.013 118 T CB 0.250 68.800 68.868 -0.530 0.000 0.912 118 T HN 0.158 nan 8.240 nan 0.000 0.484 119 V N 5.847 125.680 119.914 -0.135 0.000 2.417 119 V HA 0.539 4.659 4.120 0.000 0.000 0.291 119 V C -0.099 175.963 176.094 -0.054 0.000 1.024 119 V CA -0.879 61.374 62.300 -0.078 0.000 0.861 119 V CB 1.214 33.011 31.823 -0.042 0.000 0.985 119 V HN 0.766 nan 8.190 nan 0.000 0.436 120 I N 4.842 125.390 120.570 -0.037 0.000 2.418 120 I HA 0.549 4.719 4.170 0.000 0.000 0.287 120 I C -0.695 175.421 176.117 -0.002 0.000 1.008 120 I CA -0.741 60.551 61.300 -0.013 0.000 1.104 120 I CB 2.111 40.114 38.000 0.004 0.000 1.264 120 I HN 0.312 nan 8.210 nan 0.000 0.438 121 V N 5.256 125.169 119.914 -0.002 0.000 2.409 121 V HA 0.684 4.804 4.120 0.000 0.000 0.291 121 V C 0.223 176.311 176.094 -0.010 0.000 1.020 121 V CA -0.646 61.652 62.300 -0.004 0.000 0.848 121 V CB 1.521 33.340 31.823 -0.006 0.000 0.990 121 V HN 0.810 nan 8.190 nan 0.000 0.430 122 A N 3.969 126.784 122.820 -0.008 0.000 2.290 122 A HA 0.979 5.300 4.320 0.000 0.000 0.310 122 A C 0.091 177.643 177.584 -0.053 0.000 1.202 122 A CA 0.075 52.098 52.037 -0.023 0.000 0.837 122 A CB 1.055 20.049 19.000 -0.009 0.000 1.139 122 A HN 1.696 nan 8.150 nan 0.000 0.509 123 A N 1.844 124.612 122.820 -0.088 0.000 2.594 123 A HA 0.573 4.893 4.320 0.000 0.000 0.296 123 A C -1.424 176.058 177.584 -0.171 0.000 1.061 123 A CA -0.585 51.355 52.037 -0.162 0.000 0.689 123 A CB 0.563 19.465 19.000 -0.162 0.000 1.280 123 A HN 0.832 nan 8.150 nan 0.000 0.406 124 L N 2.370 123.435 121.223 -0.264 0.000 2.416 124 L HA 0.226 4.566 4.340 0.000 0.000 0.272 124 L C 1.382 178.196 176.870 -0.093 0.000 1.161 124 L CA 0.544 55.280 54.840 -0.174 0.000 0.845 124 L CB 0.487 42.427 42.059 -0.198 0.000 1.119 124 L HN 0.880 nan 8.230 nan 0.000 0.464 125 D N 1.169 121.557 120.400 -0.019 0.000 2.183 125 D HA 0.029 4.669 4.640 0.000 0.000 0.205 125 D C 0.706 177.050 176.300 0.073 0.000 0.962 125 D CA 0.491 54.499 54.000 0.013 0.000 0.849 125 D CB 0.286 41.087 40.800 0.001 0.000 0.978 125 D HN 0.490 nan 8.370 nan 0.000 0.488 126 G N 0.303 109.160 108.800 0.095 0.000 2.482 126 G HA2 0.474 4.434 3.960 0.000 0.000 0.317 126 G HA3 0.474 4.434 3.960 0.000 0.000 0.317 126 G C 0.011 174.971 174.900 0.100 0.000 1.241 126 G CA -0.247 44.898 45.100 0.073 0.000 0.967 126 G HN 0.190 nan 8.290 nan 0.000 0.482 127 T N -1.387 113.093 114.554 -0.123 0.000 2.729 127 T HA 0.283 4.633 4.350 0.000 0.000 0.298 127 T C 1.497 176.176 174.700 -0.035 0.000 1.013 127 T CA 0.180 62.121 62.100 -0.265 0.000 0.957 127 T CB 0.418 68.944 68.868 -0.571 0.000 1.130 127 T HN 0.892 nan 8.240 nan 0.000 0.526 128 F N -0.314 119.628 119.950 -0.014 0.000 2.494 128 F HA 0.117 4.644 4.527 0.000 0.000 0.298 128 F C 2.016 177.904 175.800 0.146 0.000 1.106 128 F CA 0.327 58.408 58.000 0.135 0.000 1.452 128 F CB -0.830 38.291 39.000 0.202 0.000 1.085 128 F HN 0.464 nan 8.300 nan 0.000 0.569 129 Q N 0.559 119.986 119.800 -0.621 0.000 2.247 129 Q HA 0.221 4.561 4.340 0.000 0.000 0.204 129 Q C 0.025 175.877 176.000 -0.247 0.000 0.872 129 Q CA -0.237 55.291 55.803 -0.459 0.000 0.951 129 Q CB 0.158 28.497 28.738 -0.665 0.000 1.099 129 Q HN 0.427 nan 8.270 nan 0.000 0.501 130 R N 0.858 121.219 120.500 -0.231 0.000 3.531 130 R HA -0.152 4.188 4.340 0.000 0.000 0.280 130 R C -0.731 175.467 176.300 -0.171 0.000 1.130 130 R CA 0.756 56.713 56.100 -0.238 0.000 0.757 130 R CB -1.599 28.418 30.300 -0.473 0.000 1.218 130 R HN 0.175 nan 8.270 nan 0.000 0.454 131 K N 0.526 120.821 120.400 -0.175 0.000 2.166 131 K HA 0.413 4.733 4.320 0.000 0.000 0.245 131 K C -2.411 174.129 176.600 -0.099 0.000 0.967 131 K CA -2.175 54.028 56.287 -0.140 0.000 0.863 131 K CB 1.166 33.558 32.500 -0.179 0.000 1.107 131 K HN -0.255 nan 8.250 nan 0.000 0.436 132 P HA -0.083 nan 4.420 nan 0.000 0.262 132 P C -0.954 176.353 177.300 0.012 0.000 1.182 132 P CA 0.505 63.600 63.100 -0.008 0.000 0.761 132 P CB 0.140 31.836 31.700 -0.006 0.000 0.795 133 F N 3.822 123.714 119.950 -0.097 0.000 2.368 133 F HA 0.386 4.913 4.527 0.000 0.000 0.362 133 F C 1.396 177.114 175.800 -0.135 0.000 1.137 133 F CA 0.255 58.175 58.000 -0.133 0.000 1.161 133 F CB 0.005 38.889 39.000 -0.194 0.000 1.265 133 F HN 0.642 nan 8.300 nan 0.000 0.530 134 G N 3.618 112.570 108.800 0.253 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 0.624 175.562 174.900 0.063 0.000 1.212 134 G CA 0.133 45.312 45.100 0.132 0.000 0.979 134 G HN 1.165 nan 8.290 nan 0.000 0.557 135 A N -0.962 121.880 122.820 0.038 0.000 2.387 135 A HA 0.584 4.904 4.320 0.000 0.000 0.234 135 A C 2.141 179.733 177.584 0.014 0.000 1.253 135 A CA 1.044 53.097 52.037 0.027 0.000 0.894 135 A CB -0.095 18.925 19.000 0.033 0.000 0.963 135 A HN 0.803 nan 8.150 nan 0.000 0.508 136 I N 0.150 120.720 120.570 -0.001 0.000 2.335 136 I HA -0.197 3.973 4.170 0.000 0.000 0.251 136 I C 1.894 178.005 176.117 -0.009 0.000 1.129 136 I CA 1.417 62.705 61.300 -0.020 0.000 1.402 136 I CB -0.375 37.583 38.000 -0.071 0.000 1.069 136 I HN 0.386 nan 8.210 nan 0.000 0.424 137 L N 0.275 121.499 121.223 0.000 0.000 2.291 137 L HA -0.157 4.183 4.340 0.000 0.000 0.214 137 L C 1.785 178.656 176.870 0.002 0.000 1.120 137 L CA 0.570 55.410 54.840 0.000 0.000 0.799 137 L CB -0.759 41.302 42.059 0.003 0.000 0.925 137 L HN 0.271 nan 8.230 nan 0.000 0.446 138 N N 0.403 119.106 118.700 0.005 0.000 2.519 138 N HA -0.120 4.620 4.740 0.000 0.000 0.186 138 N C 1.847 177.360 175.510 0.005 0.000 1.062 138 N CA 0.890 53.944 53.050 0.006 0.000 0.910 138 N CB -0.030 38.464 38.487 0.011 0.000 0.958 138 N HN 0.405 nan 8.380 nan 0.000 0.445 139 L N 0.259 121.484 121.223 0.003 0.000 2.156 139 L HA -0.067 4.273 4.340 0.000 0.000 0.208 139 L C 1.985 178.854 176.870 -0.002 0.000 1.095 139 L CA 0.446 55.287 54.840 0.002 0.000 0.770 139 L CB -0.123 41.936 42.059 -0.000 0.000 0.914 139 L HN -0.053 nan 8.230 nan 0.000 0.439 140 V N 0.734 120.646 119.914 -0.003 0.000 2.282 140 V HA -0.208 3.912 4.120 0.000 0.000 0.249 140 V C -0.279 175.813 176.094 -0.003 0.000 1.057 140 V CA 2.041 64.339 62.300 -0.004 0.000 1.032 140 V CB -1.737 30.084 31.823 -0.004 0.000 0.645 140 V HN 0.403 nan 8.190 nan 0.000 0.447 141 P HA -0.014 nan 4.420 nan 0.000 0.230 141 P C 1.364 178.662 177.300 -0.004 0.000 1.158 141 P CA 1.057 64.155 63.100 -0.003 0.000 0.769 141 P CB -0.057 31.642 31.700 -0.002 0.000 0.807 142 L N -2.447 118.773 121.223 -0.004 0.000 2.585 142 L HA 0.283 4.623 4.340 0.000 0.000 0.226 142 L C 1.087 177.951 176.870 -0.010 0.000 1.113 142 L CA -0.335 54.500 54.840 -0.007 0.000 0.876 142 L CB -0.308 41.747 42.059 -0.007 0.000 1.072 142 L HN -0.163 nan 8.230 nan 0.000 0.468 143 A N 0.660 123.476 122.820 -0.008 0.000 2.310 143 A HA 0.351 4.671 4.320 0.000 0.000 0.299 143 A C 1.021 178.601 177.584 -0.007 0.000 1.147 143 A CA -0.513 51.519 52.037 -0.009 0.000 0.818 143 A CB 0.543 19.539 19.000 -0.007 0.000 1.096 143 A HN 0.258 nan 8.150 nan 0.000 0.495 144 E N 0.969 121.164 120.200 -0.007 0.000 2.442 144 E HA 0.048 4.398 4.350 0.000 0.000 0.195 144 E C 0.292 176.892 176.600 -0.001 0.000 1.030 144 E CA 0.783 57.181 56.400 -0.004 0.000 0.869 144 E CB 0.103 29.801 29.700 -0.003 0.000 0.857 144 E HN 0.394 nan 8.360 nan 0.000 0.505 145 S N 0.383 116.083 115.700 -0.001 0.000 2.619 145 S HA 0.486 4.956 4.470 0.000 0.000 0.280 145 S C -1.285 173.314 174.600 -0.001 0.000 1.150 145 S CA -0.656 57.545 58.200 0.001 0.000 0.978 145 S CB 1.606 64.810 63.200 0.007 0.000 1.041 145 S HN -0.034 nan 8.310 nan 0.000 0.485 146 V N 4.661 124.573 119.914 -0.003 0.000 2.623 146 V HA 0.732 4.852 4.120 0.000 0.000 0.304 146 V C -0.618 175.472 176.094 -0.007 0.000 1.054 146 V CA -0.676 61.620 62.300 -0.006 0.000 0.882 146 V CB 1.592 33.411 31.823 -0.007 0.000 1.002 146 V HN 0.725 nan 8.190 nan 0.000 0.424 147 V N 4.341 124.250 119.914 -0.009 0.000 2.876 147 V HA 0.637 4.757 4.120 0.000 0.000 0.312 147 V C -0.652 175.432 176.094 -0.017 0.000 1.085 147 V CA -0.739 61.555 62.300 -0.011 0.000 0.945 147 V CB 2.316 34.135 31.823 -0.008 0.000 1.017 147 V HN 0.907 nan 8.190 nan 0.000 0.428 148 K N 5.646 126.033 120.400 -0.020 0.000 2.394 148 K HA 0.598 4.918 4.320 0.000 0.000 0.260 148 K C -0.952 175.629 176.600 -0.031 0.000 0.967 148 K CA -0.569 55.700 56.287 -0.029 0.000 0.855 148 K CB 1.148 33.627 32.500 -0.035 0.000 1.101 148 K HN 0.646 nan 8.250 nan 0.000 0.433 149 L N 1.762 122.966 121.223 -0.031 0.000 2.468 149 L HA 0.356 4.696 4.340 0.000 0.000 0.254 149 L C 0.612 177.461 176.870 -0.036 0.000 1.171 149 L CA -0.471 54.354 54.840 -0.025 0.000 0.809 149 L CB 1.416 43.466 42.059 -0.015 0.000 1.155 149 L HN 0.601 nan 8.230 nan 0.000 0.473 150 T N -0.025 114.515 114.554 -0.024 0.000 2.887 150 T HA 0.709 5.059 4.350 0.000 0.000 0.288 150 T C -0.541 174.161 174.700 0.003 0.000 1.021 150 T CA -0.337 61.745 62.100 -0.029 0.000 1.000 150 T CB 1.784 70.634 68.868 -0.029 0.000 1.034 150 T HN 0.699 nan 8.240 nan 0.000 0.467 151 A N 2.355 125.183 122.820 0.013 0.000 2.312 151 A HA 0.871 5.191 4.320 0.000 0.000 0.310 151 A C -0.749 176.869 177.584 0.057 0.000 1.139 151 A CA -0.571 51.505 52.037 0.064 0.000 0.886 151 A CB 0.939 20.014 19.000 0.125 0.000 1.350 151 A HN 0.646 nan 8.150 nan 0.000 0.479 152 V N 0.106 120.067 119.914 0.078 0.000 2.439 152 V HA 0.233 4.353 4.120 0.000 0.000 0.282 152 V C 0.449 176.578 176.094 0.059 0.000 1.039 152 V CA -0.717 61.628 62.300 0.076 0.000 0.913 152 V CB 0.918 32.801 31.823 0.099 0.000 0.983 152 V HN 0.934 nan 8.190 nan 0.000 0.460 153 C N 6.602 125.920 119.300 0.030 0.000 2.638 153 C HA 0.128 4.588 4.460 0.000 0.000 0.410 153 C C 1.799 176.685 174.990 -0.174 0.000 1.404 153 C CA -0.016 58.978 59.018 -0.040 0.000 1.651 153 C CB -0.993 26.714 27.740 -0.054 0.000 2.495 153 C HN 0.972 nan 8.230 nan 0.000 0.606 154 M N 3.321 122.791 119.600 -0.218 0.000 2.659 154 M HA 0.007 4.487 4.480 0.000 0.000 0.243 154 M C 1.688 177.649 176.300 -0.566 0.000 1.111 154 M CA 1.303 56.377 55.300 -0.376 0.000 1.070 154 M CB -0.044 32.208 32.600 -0.580 0.000 1.525 154 M HN 0.778 nan 8.290 nan 0.000 0.517 155 E N -1.139 118.747 120.200 -0.523 0.000 2.364 155 E HA -0.010 4.340 4.350 0.000 0.000 0.203 155 E C 1.671 177.874 176.600 -0.661 0.000 0.888 155 E CA 0.724 56.846 56.400 -0.464 0.000 0.989 155 E CB 0.495 30.098 29.700 -0.161 0.000 0.985 155 E HN 0.656 nan 8.360 nan 0.000 0.499 156 C N -1.448 117.469 119.300 -0.640 0.000 3.724 156 C HA 0.398 4.858 4.460 0.000 0.000 0.327 156 C C 0.688 175.502 174.990 -0.293 0.000 1.490 156 C CA -0.509 58.254 59.018 -0.426 0.000 1.825 156 C CB -0.848 26.816 27.740 -0.127 0.000 2.613 156 C HN 0.500 nan 8.230 nan 0.000 0.692 157 F N 0.428 120.380 119.950 0.002 0.000 2.840 157 F HA -0.178 4.349 4.527 0.000 0.000 0.310 157 F C 1.001 176.804 175.800 0.005 0.000 0.688 157 F CA 0.885 58.882 58.000 -0.005 0.000 1.286 157 F CB -2.021 36.973 39.000 -0.011 0.000 1.612 157 F HN 0.363 nan 8.300 nan 0.000 0.335 158 R N 0.973 121.532 120.500 0.099 0.000 2.517 158 R HA 0.367 4.707 4.340 0.000 0.000 0.250 158 R C 0.564 176.896 176.300 0.054 0.000 1.213 158 R CA -0.899 55.245 56.100 0.074 0.000 1.146 158 R CB 0.324 30.657 30.300 0.055 0.000 1.279 158 R HN 0.219 nan 8.270 nan 0.000 0.597 159 E N 0.258 120.480 120.200 0.036 0.000 2.415 159 E HA 0.112 4.462 4.350 0.000 0.000 0.263 159 E C -0.866 175.731 176.600 -0.005 0.000 0.995 159 E CA -0.021 56.388 56.400 0.014 0.000 0.915 159 E CB 0.967 30.667 29.700 -0.000 0.000 0.951 159 E HN 0.439 nan 8.360 nan 0.000 0.449 160 A N 2.335 125.145 122.820 -0.017 0.000 2.318 160 A HA 0.579 4.899 4.320 0.000 0.000 0.324 160 A C 0.272 177.762 177.584 -0.156 0.000 1.170 160 A CA -0.216 51.794 52.037 -0.045 0.000 0.810 160 A CB 1.540 20.558 19.000 0.030 0.000 1.198 160 A HN 0.673 nan 8.150 nan 0.000 0.484 161 A N 1.807 124.387 122.820 -0.401 0.000 2.324 161 A HA 0.562 4.882 4.320 0.000 0.000 0.220 161 A C 0.077 177.231 177.584 -0.717 0.000 1.209 161 A CA 0.436 52.079 52.037 -0.656 0.000 0.918 161 A CB 0.096 18.524 19.000 -0.954 0.000 0.959 161 A HN 0.762 nan 8.150 nan 0.000 0.507 162 Y N -1.434 118.870 120.300 0.006 0.000 2.633 162 Y HA 0.623 5.173 4.550 0.000 0.000 0.339 162 Y C 0.048 176.009 175.900 0.101 0.000 1.045 162 Y CA -1.107 56.989 58.100 -0.006 0.000 1.098 162 Y CB 1.339 39.712 38.460 -0.145 0.000 1.296 162 Y HN -0.153 nan 8.280 nan 0.000 0.494 163 T N 1.436 116.174 114.554 0.308 0.000 2.786 163 T HA 0.339 4.689 4.350 0.000 0.000 0.283 163 T C -0.922 174.045 174.700 0.445 0.000 0.992 163 T CA -1.019 61.271 62.100 0.316 0.000 0.954 163 T CB 0.940 69.903 68.868 0.159 0.000 0.934 163 T HN 0.441 nan 8.240 nan 0.000 0.440 164 K N 2.642 123.305 120.400 0.439 0.000 2.185 164 K HA 0.444 4.764 4.320 0.000 0.000 0.269 164 K C -0.055 176.738 176.600 0.322 0.000 0.987 164 K CA -0.891 55.592 56.287 0.327 0.000 0.865 164 K CB 1.167 33.760 32.500 0.156 0.000 1.090 164 K HN 0.469 nan 8.250 nan 0.000 0.450 165 R N 4.923 125.574 120.500 0.252 0.000 2.340 165 R HA 0.141 4.481 4.340 0.000 0.000 0.300 165 R C 0.514 176.717 176.300 -0.163 0.000 1.069 165 R CA -0.156 55.915 56.100 -0.049 0.000 0.984 165 R CB 0.503 30.648 30.300 -0.258 0.000 1.003 165 R HN 0.806 nan 8.270 nan 0.000 0.459 166 L N 3.219 124.277 121.223 -0.276 0.000 2.162 166 L HA 0.149 4.489 4.340 0.000 0.000 0.205 166 L C 1.612 178.356 176.870 -0.210 0.000 1.086 166 L CA 0.861 55.552 54.840 -0.249 0.000 0.778 166 L CB -0.449 41.426 42.059 -0.306 0.000 0.928 166 L HN 0.806 nan 8.230 nan 0.000 0.446 167 G N -0.431 108.221 108.800 -0.246 0.000 2.489 167 G HA2 0.209 4.169 3.960 0.000 0.000 0.271 167 G HA3 0.209 4.169 3.960 0.000 0.000 0.271 167 G C 0.802 175.601 174.900 -0.169 0.000 1.427 167 G CA 0.525 45.508 45.100 -0.195 0.000 1.057 167 G HN 0.239 nan 8.290 nan 0.000 0.532 168 T N -1.848 112.623 114.554 -0.139 0.000 3.044 168 T HA 0.200 4.550 4.350 0.000 0.000 0.260 168 T C 0.620 175.260 174.700 -0.100 0.000 1.019 168 T CA 0.040 62.082 62.100 -0.096 0.000 0.921 168 T CB 0.005 68.836 68.868 -0.062 0.000 1.053 168 T HN 0.610 nan 8.240 nan 0.000 0.533 169 E N 1.875 121.983 120.200 -0.153 0.000 2.442 169 E HA 0.106 4.456 4.350 0.000 0.000 0.262 169 E C -0.078 176.430 176.600 -0.154 0.000 1.004 169 E CA 0.030 56.345 56.400 -0.142 0.000 0.928 169 E CB 1.305 30.908 29.700 -0.162 0.000 0.937 169 E HN 0.311 nan 8.360 nan 0.000 0.446 170 K N 0.474 120.852 120.400 -0.037 0.000 2.370 170 K HA -0.006 4.314 4.320 0.000 0.000 0.194 170 K C 0.514 177.215 176.600 0.168 0.000 1.070 170 K CA -0.040 56.309 56.287 0.103 0.000 0.998 170 K CB 0.376 32.931 32.500 0.092 0.000 0.911 170 K HN 0.622 nan 8.250 nan 0.000 0.533 171 E N 1.413 121.655 120.200 0.070 0.000 2.398 171 E HA -0.027 4.323 4.350 0.000 0.000 0.263 171 E C 0.924 177.617 176.600 0.155 0.000 1.046 171 E CA -0.020 56.439 56.400 0.098 0.000 0.908 171 E CB 1.218 30.952 29.700 0.058 0.000 0.963 171 E HN -0.241 nan 8.360 nan 0.000 0.431 172 V N 1.935 121.962 119.914 0.188 0.000 2.244 172 V HA -0.216 3.904 4.120 0.000 0.000 0.244 172 V C 1.486 177.716 176.094 0.226 0.000 1.042 172 V CA 2.091 64.512 62.300 0.202 0.000 1.006 172 V CB -0.704 31.130 31.823 0.018 0.000 0.641 172 V HN 0.834 nan 8.190 nan 0.000 0.446 173 E N 0.974 121.333 120.200 0.266 0.000 2.029 173 E HA 0.265 4.615 4.350 0.000 0.000 0.276 173 E C -1.358 175.370 176.600 0.213 0.000 1.163 173 E CA -0.092 56.527 56.400 0.366 0.000 0.909 173 E CB 0.411 30.320 29.700 0.349 0.000 1.046 173 E HN 0.278 nan 8.360 nan 0.000 0.406 174 V N 6.950 127.011 119.914 0.247 0.000 2.419 174 V HA 0.214 4.334 4.120 0.000 0.000 0.287 174 V C -0.078 176.169 176.094 0.256 0.000 1.017 174 V CA -0.925 61.472 62.300 0.161 0.000 0.844 174 V CB 1.110 32.962 31.823 0.047 0.000 1.011 174 V HN 0.644 nan 8.190 nan 0.000 0.429 175 I N 3.967 124.629 120.570 0.154 0.000 2.588 175 I HA 0.667 4.837 4.170 0.000 0.000 0.283 175 I C 0.951 177.179 176.117 0.184 0.000 1.119 175 I CA 0.899 62.288 61.300 0.149 0.000 1.419 175 I CB 0.641 38.659 38.000 0.030 0.000 1.394 175 I HN 0.821 nan 8.210 nan 0.000 0.562 176 G N 3.465 112.416 108.800 0.251 0.000 2.316 176 G HA2 0.516 4.476 3.960 0.000 0.000 0.296 176 G HA3 0.516 4.476 3.960 0.000 0.000 0.296 176 G C -0.692 174.410 174.900 0.336 0.000 1.399 176 G CA -0.138 45.117 45.100 0.259 0.000 0.833 176 G HN 0.874 nan 8.290 nan 0.000 0.565 177 G N -1.183 107.812 108.800 0.326 0.000 3.175 177 G HA2 0.685 4.645 3.960 0.000 0.000 0.153 177 G HA3 0.685 4.645 3.960 0.000 0.000 0.153 177 G C 1.431 176.681 174.900 0.583 0.000 1.216 177 G CA 0.745 46.104 45.100 0.433 0.000 0.943 177 G HN 1.703 nan 8.290 nan 0.000 0.611 178 A N 0.262 123.370 122.820 0.481 0.000 2.172 178 A HA 0.024 4.345 4.320 0.000 0.000 0.216 178 A C 1.830 179.534 177.584 0.200 0.000 1.154 178 A CA 2.144 54.337 52.037 0.260 0.000 0.701 178 A CB -0.578 18.361 19.000 -0.101 0.000 0.789 178 A HN 0.563 nan 8.150 nan 0.000 0.465 179 D N 0.008 120.501 120.400 0.156 0.000 2.224 179 D HA -0.126 4.514 4.640 0.000 0.000 0.205 179 D C 1.343 177.640 176.300 -0.005 0.000 0.965 179 D CA 1.135 55.174 54.000 0.066 0.000 0.852 179 D CB -0.214 40.614 40.800 0.047 0.000 0.947 179 D HN 0.451 nan 8.370 nan 0.000 0.494 180 K N -1.232 119.173 120.400 0.007 0.000 2.380 180 K HA 0.133 4.453 4.320 0.000 0.000 0.198 180 K C -0.258 176.077 176.600 -0.442 0.000 1.070 180 K CA -0.022 56.110 56.287 -0.259 0.000 1.040 180 K CB 1.168 33.453 32.500 -0.358 0.000 0.903 180 K HN 0.200 nan 8.250 nan 0.000 0.549 181 Y N -0.303 120.088 120.300 0.151 0.000 2.534 181 Y HA 0.343 4.893 4.550 0.000 0.000 0.345 181 Y C -0.366 175.809 175.900 0.457 0.000 1.031 181 Y CA -1.216 57.029 58.100 0.242 0.000 1.022 181 Y CB 1.620 40.253 38.460 0.288 0.000 1.292 181 Y HN -0.069 nan 8.280 nan 0.000 0.459 182 H N 0.222 119.554 119.070 0.436 0.000 2.495 182 H HA 0.407 4.963 4.556 0.000 0.000 0.348 182 H C -0.653 174.921 175.328 0.409 0.000 1.113 182 H CA -1.777 54.467 56.048 0.327 0.000 1.195 182 H CB 1.835 31.680 29.762 0.139 0.000 1.521 182 H HN 0.602 nan 8.280 nan 0.000 0.509 183 S N 2.206 118.235 115.700 0.549 0.000 2.531 183 S HA 0.463 4.933 4.470 0.000 0.000 0.279 183 S C 0.365 175.102 174.600 0.229 0.000 1.305 183 S CA -0.553 57.880 58.200 0.387 0.000 1.058 183 S CB 0.099 63.534 63.200 0.392 0.000 0.899 183 S HN 0.511 nan 8.310 nan 0.000 0.493 184 V N -0.062 119.988 119.914 0.228 0.000 3.049 184 V HA 0.745 4.865 4.120 0.000 0.000 0.309 184 V C 0.465 176.683 176.094 0.206 0.000 1.148 184 V CA -1.240 61.180 62.300 0.200 0.000 0.990 184 V CB 0.512 32.491 31.823 0.260 0.000 1.039 184 V HN 1.316 nan 8.190 nan 0.000 0.430 185 C N 2.537 121.936 119.300 0.165 0.000 2.560 185 C HA 0.553 5.013 4.460 0.000 0.000 0.334 185 C C 2.010 177.216 174.990 0.360 0.000 1.404 185 C CA 0.170 59.304 59.018 0.193 0.000 2.410 185 C CB 0.481 28.291 27.740 0.117 0.000 2.268 185 C HN 1.217 nan 8.230 nan 0.000 0.673 186 R N -0.352 120.393 120.500 0.407 0.000 2.083 186 R HA -0.091 4.249 4.340 0.000 0.000 0.237 186 R C 2.127 178.633 176.300 0.342 0.000 1.137 186 R CA 1.962 58.291 56.100 0.381 0.000 0.951 186 R CB -0.424 30.085 30.300 0.348 0.000 0.851 186 R HN 0.862 nan 8.270 nan 0.000 0.434 187 L N -0.335 121.045 121.223 0.261 0.000 2.017 187 L HA -0.241 4.099 4.340 0.000 0.000 0.208 187 L C 2.682 179.673 176.870 0.202 0.000 1.073 187 L CA 1.260 56.235 54.840 0.226 0.000 0.745 187 L CB -0.430 41.714 42.059 0.142 0.000 0.894 187 L HN 0.417 nan 8.230 nan 0.000 0.432 188 C N -1.471 117.922 119.300 0.155 0.000 2.432 188 C HA -0.179 4.281 4.460 0.000 0.000 0.280 188 C C 2.683 177.727 174.990 0.091 0.000 1.353 188 C CA -0.018 59.061 59.018 0.103 0.000 1.766 188 C CB -0.919 26.860 27.740 0.064 0.000 1.924 188 C HN 0.497 nan 8.230 nan 0.000 0.509 189 Y N 0.316 120.604 120.300 -0.020 0.000 2.207 189 Y HA -0.163 4.387 4.550 0.000 0.000 0.287 189 Y C 1.794 177.501 175.900 -0.322 0.000 1.156 189 Y CA 1.748 59.720 58.100 -0.213 0.000 1.182 189 Y CB -0.341 37.859 38.460 -0.433 0.000 0.979 189 Y HN 0.359 nan 8.280 nan 0.000 0.521 190 F N 0.027 120.039 119.950 0.104 0.000 2.727 190 F HA 0.185 4.712 4.527 0.000 0.000 0.302 190 F C 0.983 176.774 175.800 -0.016 0.000 1.097 190 F CA -0.141 57.877 58.000 0.029 0.000 1.330 190 F CB 0.009 39.063 39.000 0.090 0.000 1.084 190 F HN -0.323 nan 8.300 nan 0.000 0.578 191 K N 2.677 123.147 120.400 0.117 0.000 2.401 191 K HA 0.047 4.367 4.320 0.000 0.000 0.278 191 K C 0.316 176.934 176.600 0.029 0.000 1.018 191 K CA -0.053 56.276 56.287 0.071 0.000 0.981 191 K CB 0.424 32.952 32.500 0.048 0.000 0.933 191 K HN 0.084 nan 8.250 nan 0.000 0.477 192 K N 0.000 120.419 120.400 0.032 0.000 2.780 192 K HA 0.000 4.320 4.320 0.000 0.000 0.191 192 K CA 0.000 56.295 56.287 0.013 0.000 0.838 192 K CB 0.000 32.504 32.500 0.006 0.000 1.064 192 K HN 0.000 nan 8.250 nan 0.000 0.543