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_G DATA FIRST_RESID 18 DATA SEQUENCE RGQIQVILGP MFSGKSTELM RRVRRFQIAQ YKCLVIKYAK DTRYSSSXXX DATA SEQUENCE XXXXXXEALP 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 0.000 176.288 176.300 -0.020 0.000 0.893 18 R CA 0.000 56.099 56.100 -0.002 0.000 0.921 18 R CB 0.000 30.308 30.300 0.014 0.000 0.687 19 G N 1.316 110.095 108.800 -0.035 0.000 2.562 19 G HA2 0.475 4.435 3.960 -0.000 0.000 0.275 19 G HA3 0.475 4.435 3.960 -0.000 0.000 0.275 19 G C -0.834 174.035 174.900 -0.052 0.000 1.196 19 G CA -0.102 44.963 45.100 -0.058 0.000 0.908 19 G HN 0.524 nan 8.290 nan 0.000 0.524 20 Q N -1.414 118.346 119.800 -0.066 0.000 2.594 20 Q HA 0.517 4.857 4.340 -0.000 0.000 0.278 20 Q C -1.963 174.005 176.000 -0.054 0.000 0.961 20 Q CA -0.865 54.908 55.803 -0.050 0.000 0.844 20 Q CB 1.304 30.023 28.738 -0.033 0.000 1.475 20 Q HN 0.442 nan 8.270 nan 0.000 0.389 21 I N 1.823 122.372 120.570 -0.034 0.000 2.406 21 I HA 0.361 4.531 4.170 -0.000 0.000 0.290 21 I C -0.712 175.397 176.117 -0.013 0.000 0.999 21 I CA -0.649 60.636 61.300 -0.026 0.000 1.124 21 I CB 2.068 40.058 38.000 -0.017 0.000 1.289 21 I HN 0.569 nan 8.210 nan 0.000 0.441 22 Q N 5.117 124.911 119.800 -0.009 0.000 2.337 22 Q HA 0.675 5.015 4.340 -0.000 0.000 0.266 22 Q C -1.312 174.688 176.000 0.000 0.000 1.023 22 Q CA -0.827 54.977 55.803 0.001 0.000 0.829 22 Q CB 3.394 32.140 28.738 0.014 0.000 1.306 22 Q HN 0.391 nan 8.270 nan 0.000 0.449 23 V N 3.797 123.710 119.914 -0.001 0.000 2.487 23 V HA 0.492 4.612 4.120 -0.000 0.000 0.298 23 V C -0.574 175.515 176.094 -0.008 0.000 1.028 23 V CA -0.620 61.677 62.300 -0.006 0.000 0.860 23 V CB 1.656 33.473 31.823 -0.009 0.000 0.991 23 V HN 0.662 nan 8.190 nan 0.000 0.427 24 I N 6.075 126.638 120.570 -0.013 0.000 2.359 24 I HA 0.459 4.629 4.170 -0.000 0.000 0.284 24 I C -0.399 175.700 176.117 -0.029 0.000 1.018 24 I CA -0.101 61.190 61.300 -0.015 0.000 1.173 24 I CB 1.126 39.121 38.000 -0.008 0.000 1.326 24 I HN 0.359 nan 8.210 nan 0.000 0.462 25 L N 5.263 126.468 121.223 -0.029 0.000 2.331 25 L HA 0.991 5.331 4.340 -0.000 0.000 0.268 25 L C 0.465 177.310 176.870 -0.041 0.000 1.015 25 L CA -0.672 54.145 54.840 -0.039 0.000 0.807 25 L CB 1.913 43.954 42.059 -0.030 0.000 1.293 25 L HN 0.746 nan 8.230 nan 0.000 0.451 26 G N 0.206 108.977 108.800 -0.048 0.000 2.339 26 G HA2 0.218 4.178 3.960 -0.000 0.000 0.302 26 G HA3 0.218 4.178 3.960 -0.000 0.000 0.302 26 G C -3.283 171.582 174.900 -0.059 0.000 1.425 26 G CA -0.752 44.316 45.100 -0.052 0.000 0.899 26 G HN 0.303 nan 8.290 nan 0.000 0.619 27 P HA 0.333 nan 4.420 nan 0.000 0.277 27 P C 0.490 177.722 177.300 -0.113 0.000 1.276 27 P CA -0.393 62.678 63.100 -0.048 0.000 0.788 27 P CB 0.553 32.246 31.700 -0.012 0.000 1.114 28 M N -0.716 118.754 119.600 -0.217 0.000 2.240 28 M HA 0.075 4.555 4.480 -0.000 0.000 0.317 28 M C 0.386 176.445 176.300 -0.402 0.000 1.087 28 M CA 0.853 55.818 55.300 -0.560 0.000 1.176 28 M CB -0.832 31.131 32.600 -1.061 0.000 1.439 28 M HN 0.381 nan 8.290 nan 0.000 0.452 29 F N -1.331 118.637 119.950 0.029 0.000 2.953 29 F HA -0.283 4.244 4.527 -0.001 0.000 0.292 29 F C 1.393 177.207 175.800 0.023 0.000 0.747 29 F CA 0.455 58.476 58.000 0.036 0.000 1.222 29 F CB -2.436 36.596 39.000 0.053 0.000 1.457 29 F HN 0.716 nan 8.300 nan 0.000 0.383 30 S N -0.521 115.229 115.700 0.085 0.000 2.540 30 S HA 0.516 4.986 4.470 -0.000 0.000 0.218 30 S C 1.489 176.113 174.600 0.040 0.000 0.977 30 S CA 0.540 58.773 58.200 0.056 0.000 0.918 30 S CB 1.009 64.217 63.200 0.013 0.000 0.806 30 S HN 1.737 nan 8.310 nan 0.000 0.496 31 G N 1.977 110.802 108.800 0.042 0.000 2.171 31 G HA2 -0.265 3.694 3.960 -0.000 0.000 0.238 31 G HA3 -0.265 3.694 3.960 -0.000 0.000 0.238 31 G C 0.615 175.525 174.900 0.017 0.000 1.039 31 G CA 0.398 45.520 45.100 0.037 0.000 0.759 31 G HN 0.511 nan 8.290 nan 0.000 0.501 32 K N 0.186 120.585 120.400 -0.002 0.000 2.032 32 K HA -0.086 4.234 4.320 -0.000 0.000 0.209 32 K C 2.662 179.264 176.600 0.003 0.000 1.048 32 K CA 1.750 58.031 56.287 -0.010 0.000 0.927 32 K CB -0.260 32.220 32.500 -0.034 0.000 0.712 32 K HN 0.388 nan 8.250 nan 0.000 0.441 33 S N 0.596 116.301 115.700 0.009 0.000 2.382 33 S HA -0.122 4.347 4.470 -0.000 0.000 0.228 33 S C 2.051 176.668 174.600 0.029 0.000 1.027 33 S CA 1.679 59.892 58.200 0.023 0.000 0.991 33 S CB -0.368 62.850 63.200 0.031 0.000 0.823 33 S HN 0.335 nan 8.310 nan 0.000 0.469 34 T N 1.615 116.187 114.554 0.030 0.000 2.777 34 T HA -0.086 4.264 4.350 -0.000 0.000 0.266 34 T C 1.885 176.600 174.700 0.026 0.000 1.040 34 T CA 1.524 63.642 62.100 0.030 0.000 1.141 34 T CB -0.309 68.579 68.868 0.033 0.000 0.868 34 T HN 0.381 nan 8.240 nan 0.000 0.444 35 E N 1.113 121.326 120.200 0.021 0.000 2.110 35 E HA -0.080 4.270 4.350 -0.000 0.000 0.193 35 E C 1.986 178.600 176.600 0.023 0.000 0.988 35 E CA 0.639 57.050 56.400 0.018 0.000 0.804 35 E CB -0.591 29.117 29.700 0.012 0.000 0.745 35 E HN 0.338 nan 8.360 nan 0.000 0.458 36 L N -0.143 121.095 121.223 0.025 0.000 1.989 36 L HA -0.183 4.157 4.340 -0.000 0.000 0.211 36 L C 2.077 178.972 176.870 0.041 0.000 1.071 36 L CA 1.989 56.848 54.840 0.032 0.000 0.749 36 L CB -0.630 41.446 42.059 0.027 0.000 0.890 36 L HN 0.197 nan 8.230 nan 0.000 0.431 37 M N -0.582 119.041 119.600 0.038 0.000 2.117 37 M HA -0.185 4.295 4.480 -0.000 0.000 0.262 37 M C 2.445 178.769 176.300 0.041 0.000 1.065 37 M CA 1.639 56.964 55.300 0.041 0.000 1.114 37 M CB -1.390 31.232 32.600 0.037 0.000 1.361 37 M HN 0.371 nan 8.290 nan 0.000 0.408 38 R N 0.185 120.703 120.500 0.030 0.000 2.096 38 R HA -0.182 4.157 4.340 -0.000 0.000 0.240 38 R C 2.301 178.613 176.300 0.020 0.000 1.139 38 R CA 1.843 57.955 56.100 0.020 0.000 0.952 38 R CB -0.090 30.217 30.300 0.011 0.000 0.854 38 R HN 0.339 nan 8.270 nan 0.000 0.436 39 R N -0.364 120.160 120.500 0.039 0.000 2.075 39 R HA -0.077 4.263 4.340 -0.000 0.000 0.232 39 R C 2.346 178.736 176.300 0.151 0.000 1.126 39 R CA 1.547 57.687 56.100 0.066 0.000 0.963 39 R CB -0.295 30.061 30.300 0.094 0.000 0.858 39 R HN 0.132 nan 8.270 nan 0.000 0.435 40 V N 1.077 121.079 119.914 0.146 0.000 2.358 40 V HA -0.220 3.899 4.120 -0.000 0.000 0.246 40 V C 2.283 178.476 176.094 0.166 0.000 1.047 40 V CA 1.639 64.049 62.300 0.183 0.000 1.035 40 V CB -0.485 31.397 31.823 0.097 0.000 0.658 40 V HN 0.295 nan 8.190 nan 0.000 0.452 41 R N -0.319 120.236 120.500 0.092 0.000 2.152 41 R HA -0.126 4.214 4.340 -0.000 0.000 0.232 41 R C 2.508 178.832 176.300 0.040 0.000 1.117 41 R CA 1.184 57.324 56.100 0.066 0.000 0.981 41 R CB -0.309 30.014 30.300 0.039 0.000 0.870 41 R HN 0.490 nan 8.270 nan 0.000 0.451 42 R N -0.334 120.154 120.500 -0.020 0.000 2.091 42 R HA -0.122 4.218 4.340 -0.000 0.000 0.238 42 R C 1.936 178.135 176.300 -0.169 0.000 1.136 42 R CA 1.650 57.663 56.100 -0.145 0.000 0.959 42 R CB -0.258 29.863 30.300 -0.298 0.000 0.856 42 R HN 0.180 nan 8.270 nan 0.000 0.437 43 F N 0.359 120.298 119.950 -0.019 0.000 2.163 43 F HA -0.137 4.390 4.527 -0.000 0.000 0.297 43 F C 2.797 178.693 175.800 0.160 0.000 1.094 43 F CA 1.208 59.201 58.000 -0.012 0.000 1.290 43 F CB -0.320 38.527 39.000 -0.256 0.000 1.017 43 F HN 0.067 nan 8.300 nan 0.000 0.483 44 Q N 0.509 120.472 119.800 0.271 0.000 2.084 44 Q HA -0.213 4.126 4.340 -0.000 0.000 0.202 44 Q C 2.269 178.357 176.000 0.147 0.000 0.978 44 Q CA 1.519 57.441 55.803 0.198 0.000 0.844 44 Q CB -0.259 28.558 28.738 0.131 0.000 0.898 44 Q HN 0.353 nan 8.270 nan 0.000 0.426 45 I N 0.532 121.165 120.570 0.105 0.000 2.567 45 I HA -0.139 4.031 4.170 -0.000 0.000 0.257 45 I C 1.289 177.452 176.117 0.077 0.000 1.184 45 I CA 1.246 62.587 61.300 0.067 0.000 1.451 45 I CB -0.693 37.328 38.000 0.034 0.000 1.089 45 I HN 0.317 nan 8.210 nan 0.000 0.441 46 A N -0.104 122.796 122.820 0.132 0.000 2.415 46 A HA 0.131 4.450 4.320 -0.000 0.000 0.248 46 A C 0.973 178.628 177.584 0.119 0.000 1.299 46 A CA -0.085 52.036 52.037 0.141 0.000 0.899 46 A CB -0.079 19.044 19.000 0.206 0.000 0.997 46 A HN 0.542 nan 8.150 nan 0.000 0.506 47 Q N -2.772 117.092 119.800 0.107 0.000 2.385 47 Q HA -0.222 4.118 4.340 -0.000 0.000 0.215 47 Q C -0.928 175.083 176.000 0.018 0.000 0.671 47 Q CA 0.956 56.780 55.803 0.034 0.000 1.335 47 Q CB -2.611 26.106 28.738 -0.036 0.000 1.425 47 Q HN 0.753 nan 8.270 nan 0.000 0.781 48 Y N 1.710 122.062 120.300 0.086 0.000 2.497 48 Y HA 0.104 4.654 4.550 -0.001 0.000 0.334 48 Y C 1.381 177.310 175.900 0.048 0.000 1.199 48 Y CA 0.395 58.541 58.100 0.077 0.000 1.425 48 Y CB 0.573 39.109 38.460 0.127 0.000 1.291 48 Y HN -0.168 nan 8.280 nan 0.000 0.562 49 K N 3.277 123.780 120.400 0.171 0.000 2.379 49 K HA 0.291 4.611 4.320 -0.000 0.000 0.284 49 K C -0.982 175.676 176.600 0.097 0.000 1.044 49 K CA -0.169 56.180 56.287 0.103 0.000 0.974 49 K CB 0.268 32.803 32.500 0.058 0.000 0.962 49 K HN 0.575 nan 8.250 nan 0.000 0.474 50 C N 3.351 122.696 119.300 0.075 0.000 2.614 50 C HA 0.630 5.090 4.460 -0.000 0.000 0.320 50 C C -0.755 174.256 174.990 0.034 0.000 1.200 50 C CA -1.058 57.989 59.018 0.048 0.000 1.700 50 C CB 0.884 28.664 27.740 0.067 0.000 2.275 50 C HN 0.753 nan 8.230 nan 0.000 0.492 51 L N 2.403 123.639 121.223 0.022 0.000 2.436 51 L HA 0.846 5.186 4.340 -0.000 0.000 0.268 51 L C -1.120 175.762 176.870 0.019 0.000 0.974 51 L CA -0.101 54.753 54.840 0.024 0.000 0.826 51 L CB 1.751 43.827 42.059 0.028 0.000 1.291 51 L HN 0.536 nan 8.230 nan 0.000 0.406 52 V N 6.132 126.058 119.914 0.020 0.000 2.459 52 V HA 0.538 4.657 4.120 -0.000 0.000 0.295 52 V C -0.092 176.009 176.094 0.011 0.000 1.029 52 V CA -0.365 61.946 62.300 0.018 0.000 0.874 52 V CB 1.629 33.469 31.823 0.029 0.000 0.985 52 V HN 0.628 nan 8.190 nan 0.000 0.438 53 I N 4.810 125.376 120.570 -0.007 0.000 2.404 53 I HA 0.514 4.684 4.170 -0.000 0.000 0.293 53 I C 0.035 176.197 176.117 0.075 0.000 0.992 53 I CA -0.405 60.885 61.300 -0.017 0.000 1.149 53 I CB 1.551 39.448 38.000 -0.172 0.000 1.315 53 I HN 0.473 nan 8.210 nan 0.000 0.446 54 K N 4.179 124.667 120.400 0.146 0.000 2.267 54 K HA 0.371 4.691 4.320 -0.000 0.000 0.246 54 K C -1.193 175.626 176.600 0.365 0.000 0.954 54 K CA -1.038 55.388 56.287 0.230 0.000 0.824 54 K CB 2.203 34.782 32.500 0.131 0.000 1.167 54 K HN 0.355 nan 8.250 nan 0.000 0.431 55 Y N 1.593 122.007 120.300 0.189 0.000 2.537 55 Y HA 0.043 4.594 4.550 0.001 0.000 0.339 55 Y C 0.981 176.844 175.900 -0.062 0.000 1.066 55 Y CA -0.099 57.975 58.100 -0.043 0.000 1.357 55 Y CB 0.603 38.904 38.460 -0.264 0.000 1.175 55 Y HN 0.810 nan 8.280 nan 0.000 0.525 56 A N 5.895 128.469 122.820 -0.410 0.000 1.972 56 A HA -0.156 4.164 4.320 -0.000 0.000 0.219 56 A C 2.013 179.303 177.584 -0.489 0.000 1.169 56 A CA 1.577 53.405 52.037 -0.347 0.000 0.635 56 A CB -0.295 18.566 19.000 -0.232 0.000 0.810 56 A HN 0.832 nan 8.150 nan 0.000 0.446 57 K N -0.356 119.463 120.400 -0.969 0.000 2.459 57 K HA -0.022 4.297 4.320 -0.000 0.000 0.193 57 K C -0.205 176.150 176.600 -0.408 0.000 1.030 57 K CA 0.263 56.138 56.287 -0.686 0.000 1.026 57 K CB 0.128 32.173 32.500 -0.759 0.000 0.809 57 K HN 0.299 nan 8.250 nan 0.000 0.504 58 D N 1.610 121.819 120.400 -0.319 0.000 2.441 58 D HA 0.009 4.649 4.640 -0.000 0.000 0.221 58 D C 0.222 176.503 176.300 -0.032 0.000 1.156 58 D CA 0.135 54.088 54.000 -0.079 0.000 0.896 58 D CB 1.012 41.846 40.800 0.058 0.000 1.028 58 D HN 0.103 nan 8.370 nan 0.000 0.509 59 T N 0.369 114.913 114.554 -0.017 0.000 3.145 59 T HA 0.225 4.575 4.350 -0.000 0.000 0.255 59 T C 0.991 175.766 174.700 0.125 0.000 1.039 59 T CA -0.520 61.607 62.100 0.045 0.000 0.928 59 T CB 0.178 69.062 68.868 0.026 0.000 1.029 59 T HN 0.144 nan 8.240 nan 0.000 0.554 60 R N 0.900 121.452 120.500 0.087 0.000 2.585 60 R HA 0.107 4.447 4.340 -0.000 0.000 0.275 60 R C 0.516 176.970 176.300 0.257 0.000 1.018 60 R CA -0.263 55.892 56.100 0.092 0.000 1.072 60 R CB 0.226 30.573 30.300 0.078 0.000 0.953 60 R HN 0.164 nan 8.270 nan 0.000 0.419 61 Y N 0.842 121.162 120.300 0.033 0.000 2.293 61 Y HA -0.201 4.348 4.550 -0.001 0.000 0.291 61 Y C 2.573 178.497 175.900 0.039 0.000 1.137 61 Y CA 1.180 59.298 58.100 0.030 0.000 1.202 61 Y CB -0.836 37.640 38.460 0.027 0.000 0.990 61 Y HN 0.665 nan 8.280 nan 0.000 0.537 62 S N -0.101 115.723 115.700 0.206 0.000 2.370 62 S HA -0.159 4.310 4.470 -0.000 0.000 0.226 62 S C 1.733 176.405 174.600 0.120 0.000 1.033 62 S CA 1.248 59.535 58.200 0.145 0.000 1.011 62 S CB -0.944 62.338 63.200 0.137 0.000 0.852 62 S HN 0.407 nan 8.310 nan 0.000 0.457 63 S N 1.432 117.204 115.700 0.119 0.000 2.602 63 S HA 0.438 4.908 4.470 -0.000 0.000 0.246 63 S C 0.380 175.033 174.600 0.088 0.000 1.009 63 S CA -0.213 58.044 58.200 0.095 0.000 1.052 63 S CB -0.576 62.678 63.200 0.088 0.000 0.778 63 S HN 0.719 nan 8.310 nan 0.000 0.455 75 A N 4.141 126.972 122.820 0.019 0.000 3.016 75 A HA 0.403 4.723 4.320 -0.000 0.000 0.303 75 A C -0.027 177.570 177.584 0.022 0.000 1.507 75 A CA -0.340 51.710 52.037 0.023 0.000 1.196 75 A CB -0.090 18.925 19.000 0.025 0.000 1.169 75 A HN 0.480 nan 8.150 nan 0.000 0.544 76 L N 3.996 125.231 121.223 0.019 0.000 2.418 76 L HA 0.242 4.582 4.340 -0.000 0.000 0.274 76 L C -1.806 175.082 176.870 0.031 0.000 1.135 76 L CA -1.547 53.303 54.840 0.017 0.000 0.870 76 L CB 1.077 43.141 42.059 0.009 0.000 1.154 76 L HN 0.431 nan 8.230 nan 0.000 0.462 77 P HA 0.334 nan 4.420 nan 0.000 0.275 77 P C -1.088 176.244 177.300 0.053 0.000 1.227 77 P CA -0.271 62.851 63.100 0.037 0.000 0.781 77 P CB 1.693 33.391 31.700 -0.003 0.000 0.906 78 A N 1.792 124.686 122.820 0.123 0.000 2.612 78 A HA 0.502 4.822 4.320 -0.000 0.000 0.293 78 A C 0.291 178.046 177.584 0.286 0.000 1.075 78 A CA -0.447 51.696 52.037 0.175 0.000 0.680 78 A CB 0.592 19.684 19.000 0.154 0.000 1.279 78 A HN 0.494 nan 8.150 nan 0.000 0.411 79 C N -0.076 119.359 119.300 0.226 0.000 2.964 79 C HA 0.532 4.992 4.460 -0.000 0.000 0.358 79 C C 0.269 175.475 174.990 0.360 0.000 1.289 79 C CA 0.251 59.398 59.018 0.214 0.000 1.856 79 C CB -0.764 27.014 27.740 0.063 0.000 2.488 79 C HN 0.612 nan 8.230 nan 0.000 0.604 80 L N 0.515 121.926 121.223 0.313 0.000 2.408 80 L HA 0.362 4.702 4.340 -0.000 0.000 0.268 80 L C 0.347 177.262 176.870 0.076 0.000 0.986 80 L CA -0.437 54.552 54.840 0.249 0.000 0.820 80 L CB 1.967 44.106 42.059 0.133 0.000 1.303 80 L HN 0.156 nan 8.230 nan 0.000 0.411 81 L N 2.097 123.239 121.223 -0.135 0.000 2.201 81 L HA -0.050 4.289 4.340 -0.000 0.000 0.212 81 L C 2.462 179.201 176.870 -0.218 0.000 1.105 81 L CA 1.018 55.527 54.840 -0.552 0.000 0.775 81 L CB -0.389 40.956 42.059 -1.191 0.000 0.913 81 L HN 0.671 nan 8.230 nan 0.000 0.440 82 R N 0.398 120.895 120.500 -0.004 0.000 2.105 82 R HA -0.193 4.147 4.340 -0.000 0.000 0.239 82 R C 1.410 177.748 176.300 0.063 0.000 1.135 82 R CA 1.703 57.857 56.100 0.089 0.000 0.967 82 R CB -0.133 30.218 30.300 0.084 0.000 0.861 82 R HN 0.355 nan 8.270 nan 0.000 0.442 83 D N -0.562 119.858 120.400 0.034 0.000 2.378 83 D HA -0.068 4.571 4.640 -0.000 0.000 0.222 83 D C 0.965 177.280 176.300 0.025 0.000 0.980 83 D CA 0.705 54.724 54.000 0.032 0.000 0.907 83 D CB 0.469 41.289 40.800 0.034 0.000 0.899 83 D HN 0.118 nan 8.370 nan 0.000 0.527 84 V N 0.073 119.997 119.914 0.017 0.000 3.346 84 V HA 0.202 4.322 4.120 -0.000 0.000 0.309 84 V C 1.864 178.019 176.094 0.102 0.000 1.457 84 V CA 0.369 62.683 62.300 0.023 0.000 1.069 84 V CB 0.805 32.601 31.823 -0.046 0.000 0.944 84 V HN 0.066 nan 8.190 nan 0.000 0.449 85 A N -0.057 122.856 122.820 0.156 0.000 1.940 85 A HA -0.312 4.008 4.320 -0.000 0.000 0.219 85 A C 2.052 179.697 177.584 0.101 0.000 1.176 85 A CA 2.437 54.603 52.037 0.214 0.000 0.631 85 A CB -0.321 18.780 19.000 0.170 0.000 0.814 85 A HN 0.595 nan 8.150 nan 0.000 0.446 86 Q N -0.610 119.229 119.800 0.065 0.000 2.084 86 Q HA -0.242 4.098 4.340 -0.000 0.000 0.202 86 Q C 1.865 177.885 176.000 0.033 0.000 0.978 86 Q CA 1.927 57.752 55.803 0.037 0.000 0.844 86 Q CB -0.123 28.632 28.738 0.028 0.000 0.898 86 Q HN 0.717 nan 8.270 nan 0.000 0.426 87 E N 0.356 120.581 120.200 0.042 0.000 2.077 87 E HA -0.149 4.201 4.350 -0.000 0.000 0.193 87 E C 1.801 178.426 176.600 0.042 0.000 0.989 87 E CA 1.283 57.705 56.400 0.036 0.000 0.800 87 E CB -0.228 29.492 29.700 0.033 0.000 0.746 87 E HN 0.494 nan 8.360 nan 0.000 0.452 88 A N 0.425 123.288 122.820 0.072 0.000 1.972 88 A HA -0.142 4.177 4.320 -0.000 0.000 0.219 88 A C 1.962 179.549 177.584 0.006 0.000 1.169 88 A CA 0.912 52.995 52.037 0.076 0.000 0.635 88 A CB -0.358 18.761 19.000 0.200 0.000 0.810 88 A HN 0.171 nan 8.150 nan 0.000 0.446 89 L N -0.471 120.749 121.223 -0.004 0.000 2.201 89 L HA 0.013 4.353 4.340 -0.000 0.000 0.212 89 L C 2.232 179.092 176.870 -0.018 0.000 1.105 89 L CA 1.624 56.447 54.840 -0.029 0.000 0.775 89 L CB -0.956 41.088 42.059 -0.025 0.000 0.913 89 L HN 0.376 nan 8.230 nan 0.000 0.440 90 G N -1.853 106.945 108.800 -0.003 0.000 3.314 90 G HA2 0.283 4.243 3.960 -0.000 0.000 0.238 90 G HA3 0.283 4.243 3.960 -0.000 0.000 0.238 90 G C -0.022 174.881 174.900 0.005 0.000 1.184 90 G CA 0.067 45.167 45.100 0.000 0.000 0.806 90 G HN 0.081 nan 8.290 nan 0.000 0.536 91 V N -0.678 119.237 119.914 0.002 0.000 2.914 91 V HA 0.638 4.757 4.120 -0.000 0.000 0.314 91 V C 0.734 176.828 176.094 0.001 0.000 1.084 91 V CA -0.015 62.291 62.300 0.010 0.000 0.963 91 V CB 1.974 33.805 31.823 0.013 0.000 1.025 91 V HN 0.146 nan 8.190 nan 0.000 0.432 92 A N 3.308 126.142 122.820 0.024 0.000 1.997 92 A HA 0.424 4.743 4.320 -0.000 0.000 0.212 92 A C 0.358 177.881 177.584 -0.102 0.000 1.178 92 A CA 0.484 52.534 52.037 0.022 0.000 0.698 92 A CB 0.313 19.433 19.000 0.199 0.000 0.842 92 A HN 0.630 nan 8.150 nan 0.000 0.458 93 V N 0.933 120.775 119.914 -0.121 0.000 2.525 93 V HA 0.456 4.576 4.120 -0.000 0.000 0.299 93 V C -1.164 174.862 176.094 -0.114 0.000 1.034 93 V CA -0.307 61.849 62.300 -0.241 0.000 0.863 93 V CB 1.482 33.076 31.823 -0.382 0.000 0.999 93 V HN 0.326 nan 8.190 nan 0.000 0.423 94 I N 3.733 124.244 120.570 -0.099 0.000 2.389 94 I HA 0.668 4.838 4.170 -0.000 0.000 0.288 94 I C 0.698 176.807 176.117 -0.013 0.000 0.999 94 I CA -0.209 61.081 61.300 -0.016 0.000 1.129 94 I CB 1.984 40.019 38.000 0.059 0.000 1.288 94 I HN 0.706 nan 8.210 nan 0.000 0.444 95 G N 6.814 115.613 108.800 -0.001 0.000 2.343 95 G HA2 0.759 4.719 3.960 -0.000 0.000 0.319 95 G HA3 0.759 4.719 3.960 -0.000 0.000 0.319 95 G C -0.791 174.107 174.900 -0.004 0.000 1.126 95 G CA -0.371 44.732 45.100 0.005 0.000 0.889 95 G HN 0.484 nan 8.290 nan 0.000 0.457 96 I N 1.792 122.357 120.570 -0.008 0.000 2.410 96 I HA 0.200 4.370 4.170 -0.000 0.000 0.286 96 I C -0.906 175.234 176.117 0.039 0.000 1.009 96 I CA -0.658 60.626 61.300 -0.027 0.000 1.111 96 I CB 2.121 40.054 38.000 -0.112 0.000 1.262 96 I HN 0.324 nan 8.210 nan 0.000 0.443 97 D N 5.883 126.339 120.400 0.093 0.000 2.210 97 D HA 0.227 4.867 4.640 -0.000 0.000 0.249 97 D C -0.166 176.239 176.300 0.175 0.000 1.078 97 D CA 0.264 54.329 54.000 0.108 0.000 0.875 97 D CB 0.796 41.656 40.800 0.101 0.000 1.175 97 D HN 0.522 nan 8.370 nan 0.000 0.440 98 E N 1.674 121.915 120.200 0.069 0.000 2.271 98 E HA -0.195 4.155 4.350 -0.000 0.000 0.223 98 E C 0.961 177.536 176.600 -0.041 0.000 1.223 98 E CA 0.384 56.774 56.400 -0.016 0.000 0.704 98 E CB -1.296 28.471 29.700 0.113 0.000 1.194 98 E HN 0.681 nan 8.360 nan 0.000 0.375 99 G N 1.533 110.325 108.800 -0.014 0.000 2.470 99 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.220 99 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.220 99 G C 1.463 176.301 174.900 -0.104 0.000 1.121 99 G CA 0.940 46.090 45.100 0.084 0.000 0.766 99 G HN 0.494 nan 8.290 nan 0.000 0.553 100 Q N -0.059 119.465 119.800 -0.459 0.000 2.297 100 Q HA -0.086 4.253 4.340 -0.000 0.000 0.208 100 Q C 1.778 177.324 176.000 -0.757 0.000 0.981 100 Q CA 1.026 56.390 55.803 -0.731 0.000 0.876 100 Q CB -0.694 27.194 28.738 -1.416 0.000 0.921 100 Q HN 0.566 nan 8.270 nan 0.000 0.446 101 F N -0.271 119.270 119.950 -0.682 0.000 2.789 101 F HA 0.219 4.747 4.527 0.001 0.000 0.300 101 F C 0.208 175.534 175.800 -0.790 0.000 1.132 101 F CA -0.512 56.922 58.000 -0.943 0.000 1.404 101 F CB 0.388 38.245 39.000 -1.905 0.000 1.114 101 F HN -0.132 nan 8.300 nan 0.000 0.584 102 F N 1.686 121.554 119.950 -0.136 0.000 2.404 102 F HA 0.279 4.805 4.527 -0.001 0.000 0.358 102 F C -1.578 174.203 175.800 -0.031 0.000 1.120 102 F CA -2.841 55.127 58.000 -0.053 0.000 1.144 102 F CB 0.359 39.312 39.000 -0.078 0.000 1.133 102 F HN -0.218 nan 8.300 nan 0.000 0.495 103 P HA -0.110 nan 4.420 nan 0.000 0.223 103 P C 0.448 177.814 177.300 0.110 0.000 1.151 103 P CA 1.065 64.231 63.100 0.109 0.000 0.787 103 P CB 0.092 31.852 31.700 0.099 0.000 0.788 104 D N -1.287 119.193 120.400 0.134 0.000 2.427 104 D HA 0.022 4.662 4.640 -0.000 0.000 0.224 104 D C 1.443 177.807 176.300 0.107 0.000 1.157 104 D CA -0.621 53.444 54.000 0.110 0.000 0.828 104 D CB -0.824 40.039 40.800 0.106 0.000 0.974 104 D HN 0.018 nan 8.370 nan 0.000 0.498 105 I N 0.426 121.057 120.570 0.102 0.000 2.208 105 I HA -0.278 3.892 4.170 -0.000 0.000 0.245 105 I C 1.866 178.045 176.117 0.104 0.000 1.097 105 I CA 1.214 62.560 61.300 0.078 0.000 1.363 105 I CB 0.054 38.098 38.000 0.074 0.000 1.051 105 I HN -0.046 nan 8.210 nan 0.000 0.413 106 V N 1.917 121.879 119.914 0.081 0.000 2.270 106 V HA -0.221 3.898 4.120 -0.000 0.000 0.245 106 V C 2.586 178.720 176.094 0.068 0.000 1.043 106 V CA 2.100 64.437 62.300 0.063 0.000 1.014 106 V CB -1.155 30.694 31.823 0.043 0.000 0.645 106 V HN 0.523 nan 8.190 nan 0.000 0.447 107 E N 0.147 120.395 120.200 0.079 0.000 2.106 107 E HA -0.259 4.091 4.350 -0.000 0.000 0.192 107 E C 2.177 178.822 176.600 0.075 0.000 0.984 107 E CA 1.544 57.983 56.400 0.064 0.000 0.806 107 E CB -0.754 28.984 29.700 0.063 0.000 0.750 107 E HN 0.584 nan 8.360 nan 0.000 0.458 108 F N 1.882 121.815 119.950 -0.029 0.000 2.075 108 F HA -0.184 4.343 4.527 -0.000 0.000 0.297 108 F C 2.383 178.149 175.800 -0.056 0.000 1.113 108 F CA 1.567 59.538 58.000 -0.049 0.000 1.218 108 F CB -0.339 38.614 39.000 -0.078 0.000 0.984 108 F HN 0.008 nan 8.300 nan 0.000 0.472 109 C N 0.300 119.687 119.300 0.144 0.000 2.429 109 C HA -0.152 4.307 4.460 -0.000 0.000 0.277 109 C C 2.679 177.621 174.990 -0.080 0.000 1.262 109 C CA 1.429 60.464 59.018 0.028 0.000 1.733 109 C CB -1.053 26.736 27.740 0.082 0.000 2.010 109 C HN 0.594 nan 8.230 nan 0.000 0.483 110 E N 1.422 121.594 120.200 -0.047 0.000 2.051 110 E HA -0.115 4.235 4.350 -0.000 0.000 0.192 110 E C 2.129 178.671 176.600 -0.097 0.000 0.991 110 E CA 1.865 58.231 56.400 -0.056 0.000 0.799 110 E CB -0.407 29.278 29.700 -0.026 0.000 0.748 110 E HN 0.506 nan 8.360 nan 0.000 0.449 111 A N 0.327 123.069 122.820 -0.130 0.000 1.902 111 A HA -0.164 4.155 4.320 -0.000 0.000 0.217 111 A C 2.172 179.624 177.584 -0.220 0.000 1.181 111 A CA 1.911 53.853 52.037 -0.159 0.000 0.623 111 A CB -0.459 18.444 19.000 -0.161 0.000 0.818 111 A HN 0.278 nan 8.150 nan 0.000 0.443 112 M N -0.508 118.887 119.600 -0.342 0.000 2.175 112 M HA -0.034 4.446 4.480 -0.000 0.000 0.264 112 M C 2.485 178.664 176.300 -0.201 0.000 1.063 112 M CA 1.486 56.581 55.300 -0.342 0.000 1.119 112 M CB -1.503 30.779 32.600 -0.531 0.000 1.377 112 M HN 0.480 nan 8.290 nan 0.000 0.415 113 A N 0.715 123.439 122.820 -0.159 0.000 1.930 113 A HA -0.140 4.180 4.320 -0.000 0.000 0.217 113 A C 1.939 179.471 177.584 -0.086 0.000 1.175 113 A CA 1.498 53.471 52.037 -0.107 0.000 0.627 113 A CB -0.667 18.285 19.000 -0.081 0.000 0.815 113 A HN 0.471 nan 8.150 nan 0.000 0.443 114 N N 0.417 119.065 118.700 -0.086 0.000 2.381 114 N HA -0.018 4.722 4.740 -0.000 0.000 0.182 114 N C 1.384 176.854 175.510 -0.067 0.000 1.025 114 N CA 1.164 54.175 53.050 -0.066 0.000 0.888 114 N CB -0.350 38.101 38.487 -0.059 0.000 0.965 114 N HN 0.463 nan 8.380 nan 0.000 0.438 115 A N -0.226 122.541 122.820 -0.087 0.000 2.278 115 A HA 0.454 4.774 4.320 -0.000 0.000 0.212 115 A C 1.404 178.947 177.584 -0.068 0.000 1.213 115 A CA 0.563 52.553 52.037 -0.078 0.000 0.840 115 A CB -0.354 18.587 19.000 -0.099 0.000 0.866 115 A HN 0.276 nan 8.150 nan 0.000 0.489 116 G N -0.798 107.962 108.800 -0.066 0.000 2.157 116 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.248 116 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.248 116 G C 0.130 174.990 174.900 -0.066 0.000 0.979 116 G CA 0.454 45.522 45.100 -0.053 0.000 0.650 116 G HN 0.533 nan 8.290 nan 0.000 0.529 117 K N 0.833 121.175 120.400 -0.096 0.000 2.118 117 K HA 0.618 4.937 4.320 -0.000 0.000 0.264 117 K C 0.386 176.896 176.600 -0.150 0.000 1.000 117 K CA -0.037 56.177 56.287 -0.121 0.000 0.929 117 K CB 0.963 33.382 32.500 -0.135 0.000 1.021 117 K HN 0.049 nan 8.250 nan 0.000 0.463 118 T N 1.886 116.307 114.554 -0.222 0.000 2.728 118 T HA 0.292 4.642 4.350 -0.000 0.000 0.296 118 T C -0.658 173.914 174.700 -0.213 0.000 0.940 118 T CA -0.629 61.310 62.100 -0.267 0.000 1.013 118 T CB 0.287 68.837 68.868 -0.531 0.000 0.912 118 T HN 0.146 nan 8.240 nan 0.000 0.484 119 V N 5.966 125.802 119.914 -0.129 0.000 2.384 119 V HA 0.517 4.637 4.120 -0.000 0.000 0.287 119 V C -0.072 175.997 176.094 -0.043 0.000 1.020 119 V CA -0.842 61.418 62.300 -0.067 0.000 0.850 119 V CB 1.203 33.009 31.823 -0.028 0.000 0.987 119 V HN 0.778 nan 8.190 nan 0.000 0.436 120 I N 4.912 125.465 120.570 -0.028 0.000 2.406 120 I HA 0.552 4.722 4.170 -0.000 0.000 0.290 120 I C -0.744 175.375 176.117 0.003 0.000 0.999 120 I CA -0.797 60.499 61.300 -0.006 0.000 1.124 120 I CB 2.119 40.125 38.000 0.009 0.000 1.289 120 I HN 0.284 nan 8.210 nan 0.000 0.441 121 V N 5.430 125.346 119.914 0.003 0.000 2.444 121 V HA 0.623 4.743 4.120 -0.000 0.000 0.294 121 V C 0.172 176.262 176.094 -0.008 0.000 1.022 121 V CA -0.575 61.725 62.300 -0.001 0.000 0.850 121 V CB 1.620 33.442 31.823 -0.002 0.000 0.992 121 V HN 0.823 nan 8.190 nan 0.000 0.426 122 A N 4.144 126.960 122.820 -0.007 0.000 2.290 122 A HA 0.974 5.294 4.320 -0.000 0.000 0.310 122 A C 0.062 177.614 177.584 -0.055 0.000 1.202 122 A CA 0.056 52.080 52.037 -0.023 0.000 0.837 122 A CB 1.043 20.037 19.000 -0.009 0.000 1.139 122 A HN 1.610 nan 8.150 nan 0.000 0.509 123 A N 1.970 124.737 122.820 -0.088 0.000 2.594 123 A HA 0.575 4.895 4.320 -0.000 0.000 0.296 123 A C -1.284 176.199 177.584 -0.168 0.000 1.061 123 A CA -0.606 51.333 52.037 -0.163 0.000 0.689 123 A CB 0.589 19.490 19.000 -0.165 0.000 1.280 123 A HN 0.880 nan 8.150 nan 0.000 0.406 124 L N 2.543 123.612 121.223 -0.256 0.000 2.455 124 L HA 0.154 4.494 4.340 -0.000 0.000 0.272 124 L C 1.498 178.315 176.870 -0.088 0.000 1.174 124 L CA 0.754 55.494 54.840 -0.167 0.000 0.869 124 L CB 0.257 42.196 42.059 -0.201 0.000 1.130 124 L HN 0.868 nan 8.230 nan 0.000 0.474 125 D N 1.454 121.844 120.400 -0.016 0.000 2.213 125 D HA 0.021 4.661 4.640 -0.000 0.000 0.205 125 D C 0.682 177.029 176.300 0.078 0.000 0.961 125 D CA 0.580 54.590 54.000 0.018 0.000 0.853 125 D CB 0.295 41.099 40.800 0.007 0.000 0.967 125 D HN 0.489 nan 8.370 nan 0.000 0.496 126 G N 0.287 109.147 108.800 0.100 0.000 2.481 126 G HA2 0.473 4.433 3.960 -0.000 0.000 0.315 126 G HA3 0.473 4.433 3.960 -0.000 0.000 0.315 126 G C 0.021 174.984 174.900 0.105 0.000 1.231 126 G CA -0.230 44.917 45.100 0.079 0.000 0.968 126 G HN 0.197 nan 8.290 nan 0.000 0.482 127 T N -1.412 113.080 114.554 -0.103 0.000 2.729 127 T HA 0.273 4.623 4.350 -0.000 0.000 0.298 127 T C 1.500 176.209 174.700 0.015 0.000 1.013 127 T CA 0.192 62.157 62.100 -0.224 0.000 0.957 127 T CB 0.403 68.978 68.868 -0.489 0.000 1.130 127 T HN 0.872 nan 8.240 nan 0.000 0.526 128 F N -0.348 119.601 119.950 -0.003 0.000 2.494 128 F HA 0.106 4.633 4.527 0.000 0.000 0.298 128 F C 2.048 177.941 175.800 0.155 0.000 1.106 128 F CA 0.303 58.391 58.000 0.147 0.000 1.452 128 F CB -0.793 38.330 39.000 0.205 0.000 1.085 128 F HN 0.449 nan 8.300 nan 0.000 0.569 129 Q N 0.539 119.967 119.800 -0.621 0.000 2.280 129 Q HA 0.216 4.555 4.340 -0.000 0.000 0.201 129 Q C 0.058 175.899 176.000 -0.266 0.000 0.890 129 Q CA -0.237 55.278 55.803 -0.481 0.000 0.947 129 Q CB 0.149 28.473 28.738 -0.690 0.000 1.081 129 Q HN 0.411 nan 8.270 nan 0.000 0.502 130 R N 0.725 121.080 120.500 -0.241 0.000 3.651 130 R HA -0.159 4.181 4.340 -0.000 0.000 0.292 130 R C -0.817 175.373 176.300 -0.184 0.000 1.161 130 R CA 0.785 56.730 56.100 -0.259 0.000 0.787 130 R CB -1.608 28.384 30.300 -0.512 0.000 1.249 130 R HN 0.189 nan 8.270 nan 0.000 0.476 131 K N 0.828 121.121 120.400 -0.178 0.000 2.156 131 K HA 0.404 4.724 4.320 -0.000 0.000 0.250 131 K C -2.308 174.235 176.600 -0.095 0.000 0.955 131 K CA -2.118 54.087 56.287 -0.137 0.000 0.855 131 K CB 1.095 33.496 32.500 -0.164 0.000 1.101 131 K HN -0.221 nan 8.250 nan 0.000 0.434 132 P HA -0.156 nan 4.420 nan 0.000 0.261 132 P C -0.915 176.402 177.300 0.027 0.000 1.165 132 P CA 0.755 63.855 63.100 0.000 0.000 0.759 132 P CB 0.118 31.817 31.700 -0.001 0.000 0.772 133 F N 3.514 123.412 119.950 -0.086 0.000 2.368 133 F HA 0.384 4.911 4.527 -0.000 0.000 0.362 133 F C 1.418 177.143 175.800 -0.125 0.000 1.137 133 F CA 0.368 58.296 58.000 -0.120 0.000 1.161 133 F CB 0.189 39.081 39.000 -0.180 0.000 1.265 133 F HN 0.671 nan 8.300 nan 0.000 0.530 134 G N 3.615 112.591 108.800 0.293 0.000 2.574 134 G HA2 -0.353 3.606 3.960 -0.000 0.000 0.286 134 G HA3 -0.353 3.606 3.960 -0.000 0.000 0.286 134 G C 0.660 175.604 174.900 0.073 0.000 1.212 134 G CA 0.151 45.342 45.100 0.152 0.000 0.979 134 G HN 1.149 nan 8.290 nan 0.000 0.557 135 A N -0.914 121.931 122.820 0.042 0.000 2.308 135 A HA 0.576 4.895 4.320 -0.000 0.000 0.217 135 A C 2.165 179.759 177.584 0.016 0.000 1.216 135 A CA 1.092 53.148 52.037 0.030 0.000 0.864 135 A CB -0.102 18.920 19.000 0.036 0.000 0.902 135 A HN 0.820 nan 8.150 nan 0.000 0.499 136 I N 0.097 120.667 120.570 0.000 0.000 2.361 136 I HA -0.193 3.976 4.170 -0.000 0.000 0.251 136 I C 1.868 177.980 176.117 -0.007 0.000 1.133 136 I CA 1.401 62.689 61.300 -0.021 0.000 1.413 136 I CB -0.346 37.609 38.000 -0.076 0.000 1.073 136 I HN 0.383 nan 8.210 nan 0.000 0.424 137 L N 0.189 121.414 121.223 0.003 0.000 2.291 137 L HA -0.153 4.187 4.340 -0.000 0.000 0.214 137 L C 1.894 178.767 176.870 0.004 0.000 1.120 137 L CA 0.507 55.349 54.840 0.003 0.000 0.799 137 L CB -0.737 41.326 42.059 0.007 0.000 0.925 137 L HN 0.245 nan 8.230 nan 0.000 0.446 138 N N 0.375 119.080 118.700 0.008 0.000 2.443 138 N HA -0.141 4.599 4.740 -0.000 0.000 0.184 138 N C 1.846 177.361 175.510 0.008 0.000 1.037 138 N CA 0.989 54.045 53.050 0.009 0.000 0.896 138 N CB -0.053 38.443 38.487 0.014 0.000 0.959 138 N HN 0.396 nan 8.380 nan 0.000 0.442 139 L N 0.335 121.562 121.223 0.007 0.000 2.156 139 L HA -0.081 4.259 4.340 -0.000 0.000 0.208 139 L C 1.988 178.858 176.870 0.001 0.000 1.095 139 L CA 0.563 55.406 54.840 0.005 0.000 0.770 139 L CB -0.200 41.861 42.059 0.004 0.000 0.914 139 L HN -0.034 nan 8.230 nan 0.000 0.439 140 V N 0.732 120.646 119.914 -0.000 0.000 2.255 140 V HA -0.202 3.918 4.120 -0.000 0.000 0.247 140 V C -0.191 175.902 176.094 -0.001 0.000 1.051 140 V CA 1.993 64.292 62.300 -0.001 0.000 1.018 140 V CB -1.768 30.054 31.823 -0.001 0.000 0.641 140 V HN 0.384 nan 8.190 nan 0.000 0.445 141 P HA -0.050 nan 4.420 nan 0.000 0.225 141 P C 1.413 178.712 177.300 -0.002 0.000 1.148 141 P CA 1.155 64.254 63.100 -0.001 0.000 0.779 141 P CB -0.049 31.651 31.700 0.000 0.000 0.780 142 L N -2.584 118.637 121.223 -0.002 0.000 2.585 142 L HA 0.257 4.597 4.340 -0.000 0.000 0.226 142 L C 1.082 177.948 176.870 -0.007 0.000 1.113 142 L CA -0.341 54.496 54.840 -0.005 0.000 0.876 142 L CB -0.268 41.789 42.059 -0.004 0.000 1.072 142 L HN -0.169 nan 8.230 nan 0.000 0.468 143 A N 0.513 123.330 122.820 -0.005 0.000 2.310 143 A HA 0.340 4.659 4.320 -0.000 0.000 0.299 143 A C 1.009 178.590 177.584 -0.005 0.000 1.147 143 A CA -0.509 51.525 52.037 -0.006 0.000 0.818 143 A CB 0.511 19.509 19.000 -0.004 0.000 1.096 143 A HN 0.244 nan 8.150 nan 0.000 0.495 144 E N 1.044 121.241 120.200 -0.005 0.000 2.371 144 E HA 0.029 4.379 4.350 -0.000 0.000 0.194 144 E C 0.383 176.984 176.600 0.001 0.000 1.012 144 E CA 0.884 57.283 56.400 -0.002 0.000 0.860 144 E CB -0.011 29.688 29.700 -0.001 0.000 0.811 144 E HN 0.421 nan 8.360 nan 0.000 0.502 145 S N 0.342 116.043 115.700 0.002 0.000 2.619 145 S HA 0.499 4.969 4.470 -0.000 0.000 0.280 145 S C -1.240 173.361 174.600 0.001 0.000 1.150 145 S CA -0.678 57.525 58.200 0.004 0.000 0.978 145 S CB 1.584 64.789 63.200 0.009 0.000 1.041 145 S HN -0.049 nan 8.310 nan 0.000 0.485 146 V N 4.652 124.566 119.914 -0.000 0.000 2.623 146 V HA 0.736 4.856 4.120 -0.000 0.000 0.304 146 V C -0.655 175.437 176.094 -0.004 0.000 1.054 146 V CA -0.668 61.631 62.300 -0.003 0.000 0.882 146 V CB 1.617 33.438 31.823 -0.004 0.000 1.002 146 V HN 0.744 nan 8.190 nan 0.000 0.424 147 V N 4.423 124.333 119.914 -0.006 0.000 2.876 147 V HA 0.634 4.753 4.120 -0.000 0.000 0.312 147 V C -0.699 175.387 176.094 -0.014 0.000 1.085 147 V CA -0.697 61.598 62.300 -0.008 0.000 0.945 147 V CB 2.306 34.125 31.823 -0.005 0.000 1.017 147 V HN 0.890 nan 8.190 nan 0.000 0.428 148 K N 5.624 126.014 120.400 -0.017 0.000 2.394 148 K HA 0.592 4.912 4.320 -0.000 0.000 0.260 148 K C -1.015 175.568 176.600 -0.028 0.000 0.967 148 K CA -0.563 55.709 56.287 -0.025 0.000 0.855 148 K CB 1.249 33.731 32.500 -0.029 0.000 1.101 148 K HN 0.630 nan 8.250 nan 0.000 0.433 149 L N 1.600 122.806 121.223 -0.028 0.000 2.468 149 L HA 0.350 4.690 4.340 -0.000 0.000 0.254 149 L C 0.726 177.575 176.870 -0.034 0.000 1.171 149 L CA -0.417 54.408 54.840 -0.023 0.000 0.809 149 L CB 1.371 43.422 42.059 -0.014 0.000 1.155 149 L HN 0.575 nan 8.230 nan 0.000 0.473 150 T N -0.007 114.533 114.554 -0.023 0.000 2.885 150 T HA 0.733 5.083 4.350 -0.000 0.000 0.285 150 T C -0.490 174.211 174.700 0.002 0.000 1.019 150 T CA -0.344 61.738 62.100 -0.030 0.000 1.010 150 T CB 1.579 70.430 68.868 -0.030 0.000 1.022 150 T HN 0.696 nan 8.240 nan 0.000 0.466 151 A N 2.714 125.540 122.820 0.010 0.000 2.312 151 A HA 0.854 5.174 4.320 -0.000 0.000 0.310 151 A C -0.710 176.906 177.584 0.054 0.000 1.139 151 A CA -0.604 51.471 52.037 0.062 0.000 0.886 151 A CB 1.006 20.081 19.000 0.126 0.000 1.350 151 A HN 0.692 nan 8.150 nan 0.000 0.479 152 V N 0.059 120.019 119.914 0.077 0.000 2.439 152 V HA 0.252 4.372 4.120 -0.000 0.000 0.282 152 V C 0.384 176.505 176.094 0.046 0.000 1.039 152 V CA -0.691 61.652 62.300 0.072 0.000 0.913 152 V CB 0.999 32.882 31.823 0.100 0.000 0.983 152 V HN 0.948 nan 8.190 nan 0.000 0.460 153 C N 6.597 125.903 119.300 0.011 0.000 2.651 153 C HA 0.169 4.629 4.460 -0.000 0.000 0.410 153 C C 1.752 176.602 174.990 -0.233 0.000 1.372 153 C CA -0.095 58.882 59.018 -0.069 0.000 1.707 153 C CB -0.973 26.724 27.740 -0.073 0.000 2.501 153 C HN 0.969 nan 8.230 nan 0.000 0.598 154 M N 3.341 122.777 119.600 -0.272 0.000 2.659 154 M HA 0.018 4.498 4.480 -0.000 0.000 0.243 154 M C 1.704 177.606 176.300 -0.663 0.000 1.111 154 M CA 1.251 56.280 55.300 -0.452 0.000 1.070 154 M CB -0.064 32.173 32.600 -0.605 0.000 1.525 154 M HN 0.797 nan 8.290 nan 0.000 0.517 155 E N -1.244 118.606 120.200 -0.584 0.000 2.364 155 E HA -0.021 4.329 4.350 -0.000 0.000 0.203 155 E C 1.595 177.826 176.600 -0.615 0.000 0.888 155 E CA 0.501 56.610 56.400 -0.484 0.000 0.989 155 E CB 0.621 30.215 29.700 -0.178 0.000 0.985 155 E HN 0.655 nan 8.360 nan 0.000 0.499 156 C N -1.610 117.338 119.300 -0.588 0.000 3.724 156 C HA 0.410 4.870 4.460 -0.000 0.000 0.327 156 C C 0.545 175.415 174.990 -0.200 0.000 1.490 156 C CA -0.490 58.324 59.018 -0.341 0.000 1.825 156 C CB -0.881 26.800 27.740 -0.099 0.000 2.613 156 C HN 0.520 nan 8.230 nan 0.000 0.692 157 F N 0.365 120.312 119.950 -0.004 0.000 2.914 157 F HA -0.180 4.347 4.527 -0.000 0.000 0.304 157 F C 1.046 176.847 175.800 0.002 0.000 0.712 157 F CA 0.972 58.967 58.000 -0.009 0.000 1.211 157 F CB -1.984 37.007 39.000 -0.014 0.000 1.515 157 F HN 0.375 nan 8.300 nan 0.000 0.350 158 R N 0.785 121.340 120.500 0.092 0.000 2.519 158 R HA 0.348 4.688 4.340 -0.000 0.000 0.244 158 R C 0.617 176.945 176.300 0.046 0.000 1.241 158 R CA -0.888 55.253 56.100 0.069 0.000 1.120 158 R CB 0.318 30.649 30.300 0.050 0.000 1.333 158 R HN 0.187 nan 8.270 nan 0.000 0.587 159 E N 0.296 120.514 120.200 0.030 0.000 2.376 159 E HA 0.115 4.465 4.350 -0.000 0.000 0.266 159 E C -0.990 175.599 176.600 -0.018 0.000 1.009 159 E CA -0.052 56.352 56.400 0.007 0.000 0.902 159 E CB 1.074 30.771 29.700 -0.005 0.000 0.972 159 E HN 0.432 nan 8.360 nan 0.000 0.439 160 A N 2.553 125.356 122.820 -0.030 0.000 2.318 160 A HA 0.584 4.903 4.320 -0.000 0.000 0.324 160 A C 0.257 177.735 177.584 -0.177 0.000 1.170 160 A CA -0.144 51.856 52.037 -0.063 0.000 0.810 160 A CB 1.549 20.558 19.000 0.015 0.000 1.198 160 A HN 0.668 nan 8.150 nan 0.000 0.484 161 A N 1.784 124.341 122.820 -0.438 0.000 2.324 161 A HA 0.568 4.888 4.320 -0.000 0.000 0.220 161 A C 0.057 177.199 177.584 -0.737 0.000 1.209 161 A CA 0.375 52.000 52.037 -0.688 0.000 0.918 161 A CB 0.129 18.547 19.000 -0.969 0.000 0.959 161 A HN 0.761 nan 8.150 nan 0.000 0.507 162 Y N -1.335 118.973 120.300 0.014 0.000 2.633 162 Y HA 0.625 5.175 4.550 -0.000 0.000 0.339 162 Y C 0.007 175.975 175.900 0.115 0.000 1.045 162 Y CA -1.113 56.991 58.100 0.007 0.000 1.098 162 Y CB 1.437 39.825 38.460 -0.119 0.000 1.296 162 Y HN -0.140 nan 8.280 nan 0.000 0.494 163 T N 1.296 116.048 114.554 0.330 0.000 2.792 163 T HA 0.354 4.704 4.350 -0.000 0.000 0.280 163 T C -0.960 174.018 174.700 0.462 0.000 0.990 163 T CA -1.036 61.269 62.100 0.341 0.000 0.960 163 T CB 1.095 70.078 68.868 0.193 0.000 0.939 163 T HN 0.446 nan 8.240 nan 0.000 0.439 164 K N 2.514 123.180 120.400 0.443 0.000 2.185 164 K HA 0.458 4.778 4.320 -0.000 0.000 0.269 164 K C -0.053 176.730 176.600 0.305 0.000 0.987 164 K CA -0.904 55.571 56.287 0.313 0.000 0.865 164 K CB 1.190 33.769 32.500 0.132 0.000 1.090 164 K HN 0.479 nan 8.250 nan 0.000 0.450 165 R N 4.888 125.524 120.500 0.227 0.000 2.340 165 R HA 0.150 4.490 4.340 -0.000 0.000 0.300 165 R C 0.430 176.618 176.300 -0.187 0.000 1.069 165 R CA -0.173 55.865 56.100 -0.103 0.000 0.984 165 R CB 0.504 30.647 30.300 -0.262 0.000 1.003 165 R HN 0.816 nan 8.270 nan 0.000 0.459 166 L N 3.145 124.184 121.223 -0.306 0.000 2.127 166 L HA 0.154 4.494 4.340 -0.000 0.000 0.203 166 L C 1.604 178.344 176.870 -0.216 0.000 1.080 166 L CA 0.884 55.564 54.840 -0.267 0.000 0.768 166 L CB -0.436 41.427 42.059 -0.327 0.000 0.924 166 L HN 0.814 nan 8.230 nan 0.000 0.444 167 G N -0.514 108.136 108.800 -0.249 0.000 2.489 167 G HA2 0.206 4.166 3.960 -0.000 0.000 0.271 167 G HA3 0.206 4.166 3.960 -0.000 0.000 0.271 167 G C 0.805 175.608 174.900 -0.162 0.000 1.427 167 G CA 0.523 45.508 45.100 -0.193 0.000 1.057 167 G HN 0.241 nan 8.290 nan 0.000 0.532 168 T N -2.026 112.449 114.554 -0.132 0.000 3.044 168 T HA 0.196 4.546 4.350 -0.000 0.000 0.260 168 T C 0.657 175.303 174.700 -0.091 0.000 1.019 168 T CA 0.118 62.165 62.100 -0.088 0.000 0.921 168 T CB -0.036 68.798 68.868 -0.057 0.000 1.053 168 T HN 0.622 nan 8.240 nan 0.000 0.533 169 E N 1.722 121.835 120.200 -0.145 0.000 2.442 169 E HA 0.106 4.456 4.350 -0.000 0.000 0.262 169 E C -0.073 176.435 176.600 -0.154 0.000 1.004 169 E CA 0.001 56.317 56.400 -0.139 0.000 0.928 169 E CB 1.279 30.883 29.700 -0.160 0.000 0.937 169 E HN 0.297 nan 8.360 nan 0.000 0.446 170 K N 0.572 120.946 120.400 -0.044 0.000 2.367 170 K HA -0.006 4.314 4.320 -0.000 0.000 0.195 170 K C 0.451 177.139 176.600 0.147 0.000 1.060 170 K CA -0.071 56.272 56.287 0.093 0.000 1.022 170 K CB 0.407 32.965 32.500 0.097 0.000 0.894 170 K HN 0.624 nan 8.250 nan 0.000 0.540 171 E N 1.232 121.460 120.200 0.047 0.000 2.398 171 E HA -0.026 4.324 4.350 -0.000 0.000 0.263 171 E C 0.928 177.592 176.600 0.107 0.000 1.046 171 E CA -0.020 56.426 56.400 0.076 0.000 0.908 171 E CB 1.276 31.002 29.700 0.043 0.000 0.963 171 E HN -0.246 nan 8.360 nan 0.000 0.431 172 V N 1.970 121.982 119.914 0.162 0.000 2.237 172 V HA -0.223 3.897 4.120 -0.000 0.000 0.245 172 V C 1.469 177.678 176.094 0.192 0.000 1.046 172 V CA 2.139 64.543 62.300 0.175 0.000 1.007 172 V CB -0.682 31.160 31.823 0.032 0.000 0.638 172 V HN 0.831 nan 8.190 nan 0.000 0.445 173 E N 0.828 121.172 120.200 0.241 0.000 1.944 173 E HA 0.268 4.618 4.350 -0.000 0.000 0.272 173 E C -1.315 175.393 176.600 0.180 0.000 1.195 173 E CA -0.090 56.506 56.400 0.326 0.000 0.926 173 E CB 0.418 30.293 29.700 0.293 0.000 1.051 173 E HN 0.266 nan 8.360 nan 0.000 0.404 174 V N 6.868 126.911 119.914 0.215 0.000 2.419 174 V HA 0.265 4.385 4.120 -0.000 0.000 0.287 174 V C -0.078 176.157 176.094 0.235 0.000 1.017 174 V CA -0.740 61.645 62.300 0.140 0.000 0.844 174 V CB 1.119 32.962 31.823 0.034 0.000 1.011 174 V HN 0.643 nan 8.190 nan 0.000 0.429 175 I N 4.196 124.847 120.570 0.136 0.000 2.588 175 I HA 0.657 4.827 4.170 -0.000 0.000 0.283 175 I C 1.003 177.223 176.117 0.170 0.000 1.119 175 I CA 1.267 62.649 61.300 0.137 0.000 1.419 175 I CB 0.982 38.998 38.000 0.026 0.000 1.394 175 I HN 0.817 nan 8.210 nan 0.000 0.562 176 G N 3.018 111.958 108.800 0.234 0.000 2.328 176 G HA2 0.520 4.480 3.960 -0.000 0.000 0.295 176 G HA3 0.520 4.480 3.960 -0.000 0.000 0.295 176 G C -0.841 174.249 174.900 0.317 0.000 1.413 176 G CA -0.205 45.040 45.100 0.242 0.000 0.817 176 G HN 0.848 nan 8.290 nan 0.000 0.546 177 G N -1.184 107.801 108.800 0.307 0.000 3.247 177 G HA2 0.678 4.638 3.960 -0.000 0.000 0.163 177 G HA3 0.678 4.638 3.960 -0.000 0.000 0.163 177 G C 1.405 176.642 174.900 0.561 0.000 1.206 177 G CA 0.724 46.075 45.100 0.417 0.000 0.918 177 G HN 1.691 nan 8.290 nan 0.000 0.625 178 A N 0.316 123.401 122.820 0.442 0.000 2.172 178 A HA 0.037 4.357 4.320 -0.000 0.000 0.216 178 A C 1.859 179.541 177.584 0.163 0.000 1.154 178 A CA 2.006 54.169 52.037 0.210 0.000 0.701 178 A CB -0.609 18.298 19.000 -0.156 0.000 0.789 178 A HN 0.622 nan 8.150 nan 0.000 0.465 179 D N -0.145 120.333 120.400 0.130 0.000 2.178 179 D HA -0.157 4.483 4.640 -0.000 0.000 0.202 179 D C 1.423 177.710 176.300 -0.021 0.000 0.974 179 D CA 1.204 55.231 54.000 0.045 0.000 0.841 179 D CB -0.192 40.625 40.800 0.028 0.000 0.953 179 D HN 0.432 nan 8.370 nan 0.000 0.478 180 K N -1.362 119.038 120.400 -0.000 0.000 2.391 180 K HA 0.125 4.444 4.320 -0.000 0.000 0.197 180 K C -0.319 176.022 176.600 -0.432 0.000 1.087 180 K CA -0.023 56.116 56.287 -0.247 0.000 1.012 180 K CB 1.171 33.477 32.500 -0.322 0.000 0.925 180 K HN 0.166 nan 8.250 nan 0.000 0.547 181 Y N -0.460 119.918 120.300 0.129 0.000 2.534 181 Y HA 0.329 4.878 4.550 -0.001 0.000 0.345 181 Y C -0.418 175.734 175.900 0.420 0.000 1.031 181 Y CA -1.210 57.029 58.100 0.231 0.000 1.022 181 Y CB 1.622 40.267 38.460 0.310 0.000 1.292 181 Y HN -0.070 nan 8.280 nan 0.000 0.459 182 H N 0.261 119.580 119.070 0.414 0.000 2.529 182 H HA 0.425 4.981 4.556 -0.000 0.000 0.348 182 H C -0.650 174.912 175.328 0.390 0.000 1.079 182 H CA -1.730 54.489 56.048 0.286 0.000 1.198 182 H CB 1.807 31.634 29.762 0.108 0.000 1.521 182 H HN 0.616 nan 8.280 nan 0.000 0.514 183 S N 1.927 117.942 115.700 0.525 0.000 2.549 183 S HA 0.501 4.971 4.470 -0.000 0.000 0.279 183 S C 0.190 174.917 174.600 0.212 0.000 1.321 183 S CA -0.566 57.866 58.200 0.386 0.000 1.054 183 S CB 0.847 64.292 63.200 0.408 0.000 0.899 183 S HN 0.313 nan 8.310 nan 0.000 0.497 184 V N 1.983 122.019 119.914 0.203 0.000 3.048 184 V HA 0.427 4.547 4.120 -0.000 0.000 0.303 184 V C 0.311 176.513 176.094 0.181 0.000 1.214 184 V CA -0.978 61.431 62.300 0.181 0.000 0.984 184 V CB 1.937 33.914 31.823 0.256 0.000 1.054 184 V HN 1.415 nan 8.190 nan 0.000 0.430 185 C N 3.679 123.065 119.300 0.143 0.000 2.560 185 C HA 0.497 4.957 4.460 -0.000 0.000 0.334 185 C C 2.034 177.223 174.990 0.332 0.000 1.404 185 C CA -0.029 59.088 59.018 0.165 0.000 2.410 185 C CB 0.256 28.055 27.740 0.099 0.000 2.268 185 C HN 1.078 nan 8.230 nan 0.000 0.673 186 R N -0.219 120.507 120.500 0.377 0.000 2.080 186 R HA -0.097 4.243 4.340 -0.000 0.000 0.236 186 R C 2.078 178.565 176.300 0.312 0.000 1.137 186 R CA 1.974 58.289 56.100 0.358 0.000 0.943 186 R CB -0.464 30.034 30.300 0.329 0.000 0.846 186 R HN 0.875 nan 8.270 nan 0.000 0.431 187 L N -0.118 121.251 121.223 0.244 0.000 2.017 187 L HA -0.249 4.091 4.340 -0.000 0.000 0.208 187 L C 2.712 179.697 176.870 0.192 0.000 1.073 187 L CA 1.322 56.291 54.840 0.215 0.000 0.745 187 L CB -0.359 41.782 42.059 0.138 0.000 0.894 187 L HN 0.426 nan 8.230 nan 0.000 0.432 188 C N -1.574 117.814 119.300 0.147 0.000 2.432 188 C HA -0.186 4.274 4.460 -0.000 0.000 0.280 188 C C 2.661 177.705 174.990 0.090 0.000 1.353 188 C CA 0.048 59.124 59.018 0.098 0.000 1.766 188 C CB -0.936 26.839 27.740 0.059 0.000 1.924 188 C HN 0.508 nan 8.230 nan 0.000 0.509 189 Y N 0.253 120.544 120.300 -0.015 0.000 2.224 189 Y HA -0.154 4.395 4.550 -0.000 0.000 0.289 189 Y C 1.822 177.557 175.900 -0.275 0.000 1.146 189 Y CA 1.743 59.729 58.100 -0.190 0.000 1.182 189 Y CB -0.338 37.880 38.460 -0.403 0.000 0.983 189 Y HN 0.355 nan 8.280 nan 0.000 0.524 190 F N -0.038 119.985 119.950 0.122 0.000 2.727 190 F HA 0.157 4.684 4.527 0.000 0.000 0.302 190 F C 1.418 177.214 175.800 -0.006 0.000 1.097 190 F CA -0.198 57.830 58.000 0.047 0.000 1.330 190 F CB -0.032 39.030 39.000 0.104 0.000 1.084 190 F HN -0.248 nan 8.300 nan 0.000 0.578 191 K N 0.000 120.477 120.400 0.128 0.000 2.780 191 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 191 K CA 0.000 56.332 56.287 0.075 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