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 1qdl_1_B DATA FIRST_RESID 1 DATA SEQUENCE MDLTLIIDNY DSFVYNIAQI VGELGSYPIV IRNDEISIKG IERIDPDRLI DATA SEQUENCE ISPGPGTPEK REDIGVSLDV IKYLGKRTPI LGVCLGHQAI GYAFGAKIRR DATA SEQUENCE ARKVFHGKIS NIILVNNSPL SLYYGIAKEF KATRYHSLVV DEVHRPLIVD DATA SEQUENCE AISAEDNEIM AIHHEEYPIY GVQFHPESVG TSLGYKILYN FLNRV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.294 176.300 -0.011 0.000 1.140 1 M CA 0.000 55.285 55.300 -0.025 0.000 0.988 1 M CB 0.000 32.581 32.600 -0.032 0.000 1.302 2 D N 1.530 121.932 120.400 0.003 0.000 2.383 2 D HA 0.488 5.128 4.640 0.000 0.000 0.252 2 D C -1.701 174.632 176.300 0.056 0.000 1.166 2 D CA 0.254 54.258 54.000 0.007 0.000 0.879 2 D CB 1.039 41.833 40.800 -0.010 0.000 1.164 2 D HN 0.652 nan 8.370 nan 0.000 0.462 3 L N 2.979 124.229 121.223 0.044 0.000 2.438 3 L HA 0.336 4.676 4.340 0.000 0.000 0.270 3 L C -0.930 175.970 176.870 0.051 0.000 0.972 3 L CA -0.406 54.489 54.840 0.093 0.000 0.831 3 L CB 2.101 44.213 42.059 0.088 0.000 1.273 3 L HN 0.224 nan 8.230 nan 0.000 0.405 4 T N 5.351 119.936 114.554 0.052 0.000 2.770 4 T HA 0.426 4.776 4.350 0.000 0.000 0.283 4 T C -0.658 174.058 174.700 0.026 0.000 0.988 4 T CA -0.289 61.829 62.100 0.031 0.000 0.957 4 T CB 1.421 70.301 68.868 0.020 0.000 0.930 4 T HN 0.397 nan 8.240 nan 0.000 0.443 5 L N 5.102 126.345 121.223 0.033 0.000 2.275 5 L HA 0.633 4.973 4.340 0.000 0.000 0.288 5 L C -1.047 175.822 176.870 -0.002 0.000 1.046 5 L CA -0.299 54.551 54.840 0.016 0.000 0.805 5 L CB 0.311 42.384 42.059 0.023 0.000 1.193 5 L HN 0.615 nan 8.230 nan 0.000 0.426 6 I N 6.612 127.157 120.570 -0.040 0.000 2.382 6 I HA 0.323 4.493 4.170 0.000 0.000 0.285 6 I C -0.393 175.674 176.117 -0.083 0.000 1.007 6 I CA -0.372 60.886 61.300 -0.070 0.000 1.142 6 I CB 1.363 39.291 38.000 -0.120 0.000 1.289 6 I HN 0.520 nan 8.210 nan 0.000 0.453 7 I N 5.454 125.986 120.570 -0.063 0.000 2.379 7 I HA 0.035 4.205 4.170 0.000 0.000 0.290 7 I C 0.169 176.235 176.117 -0.086 0.000 1.063 7 I CA 0.083 61.345 61.300 -0.064 0.000 1.351 7 I CB 0.435 38.414 38.000 -0.036 0.000 1.410 7 I HN 0.525 nan 8.210 nan 0.000 0.505 8 D N 6.855 127.181 120.400 -0.123 0.000 2.365 8 D HA 0.056 4.696 4.640 0.000 0.000 0.237 8 D C -0.031 176.194 176.300 -0.125 0.000 1.190 8 D CA -0.163 53.744 54.000 -0.155 0.000 0.867 8 D CB 0.463 41.127 40.800 -0.227 0.000 1.050 8 D HN 0.279 nan 8.370 nan 0.000 0.491 9 N N 4.321 123.002 118.700 -0.032 0.000 3.259 9 N HA -0.003 4.737 4.740 0.000 0.000 0.308 9 N C -0.398 175.224 175.510 0.187 0.000 1.334 9 N CA -0.203 52.902 53.050 0.092 0.000 1.202 9 N CB -0.417 38.112 38.487 0.070 0.000 1.485 9 N HN 0.444 nan 8.380 nan 0.000 0.549 10 Y N -1.277 119.001 120.300 -0.036 0.000 3.037 10 Y HA -0.313 4.237 4.550 -0.000 0.000 0.204 10 Y C 0.453 176.316 175.900 -0.061 0.000 1.275 10 Y CA 0.259 58.337 58.100 -0.037 0.000 1.066 10 Y CB -1.609 36.831 38.460 -0.034 0.000 1.305 10 Y HN 0.303 nan 8.280 nan 0.000 0.499 11 D N -1.282 119.118 120.400 -0.001 0.000 2.268 11 D HA 0.545 5.186 4.640 0.000 0.000 0.249 11 D C 0.550 176.787 176.300 -0.105 0.000 1.008 11 D CA -0.361 53.598 54.000 -0.068 0.000 0.939 11 D CB 1.341 42.114 40.800 -0.046 0.000 1.170 11 D HN 0.014 nan 8.370 nan 0.000 0.468 12 S N 0.907 116.435 115.700 -0.287 0.000 2.568 12 S HA 0.253 4.723 4.470 0.000 0.000 0.232 12 S C 0.423 174.872 174.600 -0.253 0.000 0.975 12 S CA -0.387 57.632 58.200 -0.302 0.000 0.949 12 S CB -0.054 62.878 63.200 -0.447 0.000 0.829 12 S HN 0.455 nan 8.310 nan 0.000 0.479 13 F N -1.439 118.506 119.950 -0.007 0.000 2.831 13 F HA 0.209 4.736 4.527 -0.000 0.000 0.334 13 F C 1.868 177.673 175.800 0.008 0.000 1.071 13 F CA -0.171 57.829 58.000 0.001 0.000 1.172 13 F CB 0.241 39.236 39.000 -0.007 0.000 1.054 13 F HN 0.082 nan 8.300 nan 0.000 0.572 14 V N 0.547 120.526 119.914 0.108 0.000 2.380 14 V HA -0.354 3.766 4.120 0.000 0.000 0.251 14 V C 1.731 177.704 176.094 -0.203 0.000 1.063 14 V CA 2.309 64.554 62.300 -0.092 0.000 1.055 14 V CB -0.471 31.204 31.823 -0.247 0.000 0.657 14 V HN 0.424 nan 8.190 nan 0.000 0.455 15 Y N 0.278 120.607 120.300 0.048 0.000 2.561 15 Y HA 0.009 4.559 4.550 0.000 0.000 0.291 15 Y C 2.350 178.280 175.900 0.049 0.000 1.141 15 Y CA 1.123 59.241 58.100 0.030 0.000 1.303 15 Y CB -0.228 38.243 38.460 0.018 0.000 1.015 15 Y HN 0.365 nan 8.280 nan 0.000 0.547 16 N N 0.065 118.870 118.700 0.175 0.000 2.300 16 N HA -0.073 4.667 4.740 0.000 0.000 0.179 16 N C 1.670 177.236 175.510 0.094 0.000 1.016 16 N CA 1.104 54.239 53.050 0.143 0.000 0.876 16 N CB -0.111 38.462 38.487 0.142 0.000 0.979 16 N HN 0.378 nan 8.380 nan 0.000 0.432 17 I N 0.605 121.205 120.570 0.050 0.000 2.286 17 I HA -0.122 4.048 4.170 0.000 0.000 0.245 17 I C 2.282 178.393 176.117 -0.010 0.000 1.104 17 I CA 0.672 61.974 61.300 0.005 0.000 1.397 17 I CB -0.297 37.679 38.000 -0.040 0.000 1.072 17 I HN 0.008 nan 8.210 nan 0.000 0.417 18 A N 0.430 123.229 122.820 -0.036 0.000 1.883 18 A HA -0.230 4.090 4.320 0.000 0.000 0.217 18 A C 2.315 179.908 177.584 0.016 0.000 1.186 18 A CA 1.435 53.448 52.037 -0.040 0.000 0.624 18 A CB -0.548 18.421 19.000 -0.053 0.000 0.822 18 A HN 0.399 nan 8.150 nan 0.000 0.444 19 Q N -0.399 119.444 119.800 0.071 0.000 2.096 19 Q HA -0.145 4.195 4.340 0.000 0.000 0.204 19 Q C 2.194 178.254 176.000 0.099 0.000 0.982 19 Q CA 1.567 57.421 55.803 0.085 0.000 0.850 19 Q CB -0.386 28.415 28.738 0.106 0.000 0.901 19 Q HN 0.793 nan 8.270 nan 0.000 0.422 20 I N -0.049 120.588 120.570 0.112 0.000 2.226 20 I HA -0.235 3.935 4.170 0.000 0.000 0.245 20 I C 2.387 178.542 176.117 0.063 0.000 1.100 20 I CA 0.714 62.107 61.300 0.155 0.000 1.374 20 I CB -0.369 37.695 38.000 0.107 0.000 1.057 20 I HN -0.021 nan 8.210 nan 0.000 0.413 21 V N 1.193 121.114 119.914 0.012 0.000 2.295 21 V HA -0.234 3.886 4.120 0.000 0.000 0.246 21 V C 2.624 178.714 176.094 -0.006 0.000 1.049 21 V CA 2.334 64.623 62.300 -0.019 0.000 1.024 21 V CB -1.338 30.466 31.823 -0.032 0.000 0.648 21 V HN 0.570 nan 8.190 nan 0.000 0.447 22 G N -0.831 107.966 108.800 -0.004 0.000 2.446 22 G HA2 -0.324 3.636 3.960 0.000 0.000 0.217 22 G HA3 -0.324 3.636 3.960 0.000 0.000 0.217 22 G C 1.533 176.463 174.900 0.051 0.000 1.168 22 G CA 0.996 46.096 45.100 0.001 0.000 0.771 22 G HN 0.591 nan 8.290 nan 0.000 0.551 23 E N -0.026 120.228 120.200 0.089 0.000 2.153 23 E HA -0.018 4.332 4.350 0.000 0.000 0.194 23 E C 2.127 178.824 176.600 0.160 0.000 0.988 23 E CA 0.311 56.793 56.400 0.138 0.000 0.811 23 E CB -0.216 29.605 29.700 0.202 0.000 0.746 23 E HN 0.437 nan 8.360 nan 0.000 0.466 24 L N -0.264 121.030 121.223 0.118 0.000 2.650 24 L HA 0.096 4.436 4.340 0.000 0.000 0.235 24 L C 1.399 178.290 176.870 0.033 0.000 1.149 24 L CA 0.551 55.435 54.840 0.073 0.000 0.887 24 L CB -0.007 42.016 42.059 -0.061 0.000 1.021 24 L HN 0.504 nan 8.230 nan 0.000 0.441 25 G N -0.742 108.086 108.800 0.047 0.000 2.176 25 G HA2 -0.294 3.666 3.960 0.000 0.000 0.253 25 G HA3 -0.294 3.666 3.960 0.000 0.000 0.253 25 G C 0.392 175.308 174.900 0.027 0.000 0.979 25 G CA 0.383 45.505 45.100 0.036 0.000 0.641 25 G HN 0.384 nan 8.290 nan 0.000 0.530 26 S N -0.672 115.035 115.700 0.011 0.000 2.578 26 S HA 0.629 5.099 4.470 0.000 0.000 0.283 26 S C -0.190 174.443 174.600 0.055 0.000 1.195 26 S CA -0.587 57.626 58.200 0.022 0.000 1.050 26 S CB 0.965 64.153 63.200 -0.020 0.000 1.012 26 S HN 0.817 nan 8.310 nan 0.000 0.511 27 Y N 6.227 126.522 120.300 -0.009 0.000 2.404 27 Y HA 0.458 5.008 4.550 -0.000 0.000 0.344 27 Y C -2.291 173.611 175.900 0.003 0.000 0.995 27 Y CA -1.930 56.172 58.100 0.003 0.000 1.201 27 Y CB 0.946 39.407 38.460 0.000 0.000 1.151 27 Y HN 0.471 nan 8.280 nan 0.000 0.517 28 P HA 0.366 nan 4.420 nan 0.000 0.294 28 P C -1.157 175.929 177.300 -0.358 0.000 1.294 28 P CA -0.296 62.615 63.100 -0.314 0.000 0.827 28 P CB 1.961 33.524 31.700 -0.228 0.000 0.992 29 I N 3.134 123.638 120.570 -0.109 0.000 2.410 29 I HA 0.234 4.404 4.170 0.000 0.000 0.286 29 I C -0.387 175.698 176.117 -0.053 0.000 1.009 29 I CA -0.800 60.486 61.300 -0.022 0.000 1.111 29 I CB 1.936 39.989 38.000 0.089 0.000 1.262 29 I HN 0.023 nan 8.210 nan 0.000 0.443 30 V N 7.746 127.619 119.914 -0.069 0.000 2.370 30 V HA 0.530 4.650 4.120 0.000 0.000 0.279 30 V C -0.260 175.789 176.094 -0.075 0.000 1.029 30 V CA -0.554 61.673 62.300 -0.122 0.000 0.870 30 V CB 1.454 33.133 31.823 -0.241 0.000 0.984 30 V HN 0.548 nan 8.190 nan 0.000 0.451 31 I N 4.435 124.953 120.570 -0.086 0.000 2.722 31 I HA 0.553 4.723 4.170 0.000 0.000 0.295 31 I C -0.056 175.997 176.117 -0.108 0.000 1.161 31 I CA -0.537 60.719 61.300 -0.073 0.000 1.032 31 I CB 2.004 39.983 38.000 -0.034 0.000 1.244 31 I HN 0.547 nan 8.210 nan 0.000 0.421 32 R N 3.992 124.404 120.500 -0.147 0.000 2.539 32 R HA 0.184 4.524 4.340 0.000 0.000 0.275 32 R C 1.020 177.274 176.300 -0.076 0.000 1.077 32 R CA 0.013 55.992 56.100 -0.202 0.000 1.097 32 R CB 0.248 30.280 30.300 -0.447 0.000 1.018 32 R HN 0.788 nan 8.270 nan 0.000 0.483 33 N N 1.296 119.983 118.700 -0.022 0.000 2.396 33 N HA -0.234 4.506 4.740 0.000 0.000 0.191 33 N C 0.200 175.746 175.510 0.059 0.000 1.015 33 N CA 1.816 54.888 53.050 0.037 0.000 0.893 33 N CB -0.090 38.443 38.487 0.076 0.000 0.956 33 N HN 0.666 nan 8.380 nan 0.000 0.445 34 D N -1.978 118.475 120.400 0.088 0.000 2.599 34 D HA 0.090 4.730 4.640 0.000 0.000 0.249 34 D C 0.139 176.473 176.300 0.056 0.000 1.313 34 D CA -0.254 53.796 54.000 0.083 0.000 0.815 34 D CB -0.485 40.392 40.800 0.128 0.000 1.077 34 D HN 0.439 nan 8.370 nan 0.000 0.492 35 E N 0.033 120.248 120.200 0.025 0.000 2.511 35 E HA 0.332 4.682 4.350 0.000 0.000 0.209 35 E C 0.217 176.823 176.600 0.010 0.000 0.986 35 E CA -0.054 56.354 56.400 0.014 0.000 0.974 35 E CB 1.751 31.445 29.700 -0.010 0.000 1.030 35 E HN 0.293 nan 8.360 nan 0.000 0.490 36 I N 0.810 121.386 120.570 0.010 0.000 2.802 36 I HA 0.210 4.380 4.170 0.000 0.000 0.298 36 I C -0.726 175.399 176.117 0.014 0.000 1.176 36 I CA -0.785 60.522 61.300 0.011 0.000 1.025 36 I CB 2.002 40.006 38.000 0.007 0.000 1.243 36 I HN -0.045 nan 8.210 nan 0.000 0.424 37 S N 5.404 121.115 115.700 0.017 0.000 2.632 37 S HA 0.252 4.722 4.470 0.000 0.000 0.271 37 S C 0.963 175.578 174.600 0.024 0.000 1.260 37 S CA -0.432 57.781 58.200 0.021 0.000 1.010 37 S CB 1.489 64.702 63.200 0.023 0.000 0.965 37 S HN 0.716 nan 8.310 nan 0.000 0.534 38 I N 1.120 121.710 120.570 0.033 0.000 2.394 38 I HA -0.031 4.139 4.170 0.000 0.000 0.251 38 I C 2.244 178.391 176.117 0.050 0.000 1.136 38 I CA 1.459 62.786 61.300 0.046 0.000 1.425 38 I CB -0.178 37.868 38.000 0.076 0.000 1.079 38 I HN 0.804 nan 8.210 nan 0.000 0.425 39 K N 0.449 120.875 120.400 0.044 0.000 2.062 39 K HA 0.004 4.324 4.320 0.000 0.000 0.205 39 K C 2.031 178.644 176.600 0.023 0.000 1.051 39 K CA 1.267 57.573 56.287 0.032 0.000 0.941 39 K CB -0.641 31.875 32.500 0.026 0.000 0.719 39 K HN 0.452 nan 8.250 nan 0.000 0.440 40 G N 0.737 109.549 108.800 0.021 0.000 2.422 40 G HA2 -0.227 3.733 3.960 0.000 0.000 0.218 40 G HA3 -0.227 3.733 3.960 0.000 0.000 0.218 40 G C 1.470 176.380 174.900 0.016 0.000 1.146 40 G CA 0.816 45.925 45.100 0.016 0.000 0.769 40 G HN 0.206 nan 8.290 nan 0.000 0.547 41 I N 0.114 120.696 120.570 0.019 0.000 2.202 41 I HA -0.131 4.039 4.170 0.000 0.000 0.242 41 I C 2.718 178.846 176.117 0.018 0.000 1.091 41 I CA 1.187 62.499 61.300 0.019 0.000 1.368 41 I CB -0.264 37.748 38.000 0.021 0.000 1.058 41 I HN 0.237 nan 8.210 nan 0.000 0.410 42 E N 0.585 120.798 120.200 0.021 0.000 2.097 42 E HA -0.299 4.051 4.350 0.000 0.000 0.196 42 E C 2.298 178.903 176.600 0.008 0.000 1.000 42 E CA 1.353 57.762 56.400 0.015 0.000 0.804 42 E CB -0.063 29.647 29.700 0.017 0.000 0.740 42 E HN 0.254 nan 8.360 nan 0.000 0.454 43 R N 0.186 120.691 120.500 0.009 0.000 2.152 43 R HA -0.087 4.253 4.340 0.000 0.000 0.232 43 R C 2.099 178.401 176.300 0.004 0.000 1.117 43 R CA 0.857 56.960 56.100 0.004 0.000 0.981 43 R CB -0.033 30.270 30.300 0.005 0.000 0.870 43 R HN 0.204 nan 8.270 nan 0.000 0.451 44 I N 0.101 120.676 120.570 0.008 0.000 2.500 44 I HA -0.152 4.019 4.170 0.000 0.000 0.252 44 I C 0.176 176.298 176.117 0.007 0.000 1.142 44 I CA 0.584 61.890 61.300 0.010 0.000 1.451 44 I CB -0.012 37.999 38.000 0.019 0.000 1.093 44 I HN 0.219 nan 8.210 nan 0.000 0.430 45 D N 1.019 121.423 120.400 0.007 0.000 2.812 45 D HA -0.117 4.523 4.640 0.000 0.000 0.237 45 D C -2.024 174.278 176.300 0.003 0.000 1.162 45 D CA -0.044 53.957 54.000 0.002 0.000 0.740 45 D CB -0.207 40.590 40.800 -0.005 0.000 1.000 45 D HN 0.183 nan 8.370 nan 0.000 0.416 46 P HA 0.089 nan 4.420 nan 0.000 0.270 46 P C 0.547 177.845 177.300 -0.003 0.000 1.223 46 P CA -0.160 62.949 63.100 0.015 0.000 0.785 46 P CB 0.729 32.445 31.700 0.026 0.000 0.923 47 D N 0.213 120.605 120.400 -0.014 0.000 2.194 47 D HA -0.027 4.613 4.640 0.000 0.000 0.204 47 D C 1.170 177.431 176.300 -0.064 0.000 0.964 47 D CA 1.204 55.176 54.000 -0.045 0.000 0.846 47 D CB 0.591 41.354 40.800 -0.061 0.000 0.962 47 D HN 0.524 nan 8.370 nan 0.000 0.490 48 R N -0.729 119.747 120.500 -0.040 0.000 2.810 48 R HA 0.673 5.013 4.340 0.000 0.000 0.266 48 R C -1.794 174.562 176.300 0.094 0.000 1.061 48 R CA -0.778 55.314 56.100 -0.013 0.000 0.943 48 R CB 1.407 31.591 30.300 -0.193 0.000 1.237 48 R HN -0.067 nan 8.270 nan 0.000 0.459 49 L N 1.182 122.536 121.223 0.219 0.000 2.493 49 L HA 0.583 4.923 4.340 0.000 0.000 0.265 49 L C -1.461 175.511 176.870 0.169 0.000 0.954 49 L CA -0.707 54.232 54.840 0.165 0.000 0.844 49 L CB 2.390 44.513 42.059 0.107 0.000 1.302 49 L HN 0.585 nan 8.230 nan 0.000 0.405 50 I N 4.750 125.356 120.570 0.060 0.000 2.436 50 I HA 0.420 4.590 4.170 0.000 0.000 0.289 50 I C -0.677 175.407 176.117 -0.054 0.000 1.010 50 I CA -0.391 60.880 61.300 -0.049 0.000 1.098 50 I CB 2.069 40.021 38.000 -0.080 0.000 1.266 50 I HN 0.393 nan 8.210 nan 0.000 0.434 51 I N 5.609 126.138 120.570 -0.068 0.000 2.306 51 I HA 0.166 4.336 4.170 0.000 0.000 0.288 51 I C 0.768 176.848 176.117 -0.062 0.000 1.036 51 I CA -0.217 61.054 61.300 -0.050 0.000 1.221 51 I CB 1.209 39.191 38.000 -0.029 0.000 1.385 51 I HN 0.652 nan 8.210 nan 0.000 0.472 52 S N 7.558 123.224 115.700 -0.058 0.000 2.580 52 S HA 0.345 4.815 4.470 0.000 0.000 0.266 52 S C -2.327 172.269 174.600 -0.007 0.000 1.354 52 S CA -0.896 57.278 58.200 -0.044 0.000 1.008 52 S CB 0.552 63.719 63.200 -0.055 0.000 0.898 52 S HN 0.256 nan 8.310 nan 0.000 0.555 53 P HA 0.575 nan 4.420 nan 0.000 0.275 53 P C 0.142 177.490 177.300 0.080 0.000 1.270 53 P CA -0.080 63.078 63.100 0.097 0.000 0.791 53 P CB 0.103 31.974 31.700 0.286 0.000 1.089 54 G N -1.618 107.236 108.800 0.090 0.000 2.355 54 G HA2 0.411 4.371 3.960 0.000 0.000 0.296 54 G HA3 0.411 4.371 3.960 0.000 0.000 0.296 54 G C -3.303 171.626 174.900 0.049 0.000 1.507 54 G CA -0.762 44.370 45.100 0.053 0.000 0.823 54 G HN 0.342 nan 8.290 nan 0.000 0.569 55 P HA 0.578 nan 4.420 nan 0.000 0.278 55 P C 0.746 178.049 177.300 0.006 0.000 1.238 55 P CA 1.191 64.297 63.100 0.010 0.000 0.794 55 P CB 1.471 33.160 31.700 -0.018 0.000 0.955 56 G N 0.308 109.114 108.800 0.011 0.000 2.526 56 G HA2 0.026 3.986 3.960 0.000 0.000 0.250 56 G HA3 0.026 3.986 3.960 0.000 0.000 0.250 56 G C -0.932 173.962 174.900 -0.010 0.000 1.289 56 G CA -0.156 44.939 45.100 -0.008 0.000 0.947 56 G HN 0.797 nan 8.290 nan 0.000 0.517 57 T N -0.102 114.421 114.554 -0.052 0.000 2.907 57 T HA 0.749 5.099 4.350 0.000 0.000 0.292 57 T C -1.708 172.887 174.700 -0.176 0.000 1.043 57 T CA -0.916 61.123 62.100 -0.102 0.000 1.003 57 T CB 2.224 71.020 68.868 -0.119 0.000 1.084 57 T HN 0.344 nan 8.240 nan 0.000 0.483 58 P HA 0.108 nan 4.420 nan 0.000 0.229 58 P C 0.899 177.841 177.300 -0.596 0.000 1.160 58 P CA 0.648 63.543 63.100 -0.343 0.000 0.777 58 P CB 0.143 31.657 31.700 -0.311 0.000 0.814 59 E N 0.200 119.943 120.200 -0.762 0.000 2.265 59 E HA -0.097 4.253 4.350 0.000 0.000 0.196 59 E C 0.338 176.805 176.600 -0.221 0.000 0.996 59 E CA 0.850 56.858 56.400 -0.652 0.000 0.832 59 E CB -0.128 29.345 29.700 -0.379 0.000 0.756 59 E HN 0.400 nan 8.360 nan 0.000 0.491 60 K N 0.893 121.189 120.400 -0.173 0.000 2.293 60 K HA 0.262 4.582 4.320 0.000 0.000 0.267 60 K C 0.448 177.007 176.600 -0.068 0.000 1.010 60 K CA -0.356 55.880 56.287 -0.084 0.000 0.875 60 K CB 1.884 34.342 32.500 -0.070 0.000 1.106 60 K HN -0.091 nan 8.250 nan 0.000 0.450 61 R N 2.304 122.782 120.500 -0.035 0.000 2.105 61 R HA -0.181 4.159 4.340 0.000 0.000 0.239 61 R C 1.063 177.348 176.300 -0.025 0.000 1.135 61 R CA 1.965 58.051 56.100 -0.023 0.000 0.967 61 R CB 0.194 30.490 30.300 -0.007 0.000 0.861 61 R HN 0.690 nan 8.270 nan 0.000 0.442 62 E N -0.180 120.000 120.200 -0.033 0.000 2.265 62 E HA -0.174 4.176 4.350 0.000 0.000 0.196 62 E C 1.044 177.614 176.600 -0.050 0.000 0.996 62 E CA 1.213 57.588 56.400 -0.041 0.000 0.832 62 E CB -0.061 29.606 29.700 -0.055 0.000 0.756 62 E HN 0.318 nan 8.360 nan 0.000 0.491 63 D N 0.858 121.229 120.400 -0.049 0.000 2.137 63 D HA -0.056 4.584 4.640 0.000 0.000 0.202 63 D C 1.930 178.224 176.300 -0.011 0.000 0.970 63 D CA 1.016 54.990 54.000 -0.043 0.000 0.837 63 D CB 0.084 40.851 40.800 -0.055 0.000 0.981 63 D HN 0.454 nan 8.370 nan 0.000 0.475 64 I N -3.492 117.068 120.570 -0.017 0.000 4.035 64 I HA 0.421 4.591 4.170 0.000 0.000 0.321 64 I C 1.475 177.598 176.117 0.011 0.000 1.289 64 I CA 0.202 61.501 61.300 -0.003 0.000 1.236 64 I CB 0.007 37.992 38.000 -0.025 0.000 1.076 64 I HN 0.007 nan 8.210 nan 0.000 0.418 65 G N 1.800 110.607 108.800 0.012 0.000 2.611 65 G HA2 -0.381 3.579 3.960 0.000 0.000 0.301 65 G HA3 -0.381 3.579 3.960 0.000 0.000 0.301 65 G C 0.813 175.712 174.900 -0.003 0.000 1.233 65 G CA 0.822 45.933 45.100 0.018 0.000 0.993 65 G HN 0.512 nan 8.290 nan 0.000 0.553 66 V N 1.353 121.266 119.914 -0.002 0.000 3.241 66 V HA 0.013 4.133 4.120 0.000 0.000 0.269 66 V C 2.754 178.823 176.094 -0.042 0.000 1.151 66 V CA 2.688 64.975 62.300 -0.022 0.000 1.158 66 V CB -0.615 31.202 31.823 -0.010 0.000 0.764 66 V HN 0.755 nan 8.190 nan 0.000 0.508 67 S N 0.307 115.989 115.700 -0.029 0.000 2.387 67 S HA -0.202 4.268 4.470 0.000 0.000 0.230 67 S C 1.708 176.271 174.600 -0.061 0.000 1.035 67 S CA 1.981 60.160 58.200 -0.035 0.000 1.014 67 S CB -0.300 62.888 63.200 -0.019 0.000 0.836 67 S HN 0.618 nan 8.310 nan 0.000 0.466 68 L N 0.896 122.073 121.223 -0.077 0.000 2.240 68 L HA -0.055 4.285 4.340 0.000 0.000 0.211 68 L C 1.861 178.592 176.870 -0.231 0.000 1.106 68 L CA 0.841 55.610 54.840 -0.117 0.000 0.793 68 L CB -0.315 41.702 42.059 -0.070 0.000 0.927 68 L HN 0.188 nan 8.230 nan 0.000 0.446 69 D N -0.733 119.503 120.400 -0.273 0.000 2.194 69 D HA -0.110 4.530 4.640 0.000 0.000 0.204 69 D C 2.333 178.397 176.300 -0.393 0.000 0.964 69 D CA 0.876 54.558 54.000 -0.531 0.000 0.846 69 D CB 0.017 40.554 40.800 -0.438 0.000 0.962 69 D HN 0.075 nan 8.370 nan 0.000 0.490 70 V N 1.401 121.211 119.914 -0.174 0.000 2.287 70 V HA -0.237 3.883 4.120 0.000 0.000 0.248 70 V C 2.517 178.580 176.094 -0.051 0.000 1.053 70 V CA 1.228 63.487 62.300 -0.069 0.000 1.027 70 V CB -0.355 31.450 31.823 -0.030 0.000 0.646 70 V HN 0.141 nan 8.190 nan 0.000 0.447 71 I N -0.591 119.937 120.570 -0.070 0.000 2.142 71 I HA -0.282 3.888 4.170 0.000 0.000 0.240 71 I C 2.545 178.651 176.117 -0.019 0.000 1.078 71 I CA 1.804 63.095 61.300 -0.015 0.000 1.343 71 I CB -0.405 37.568 38.000 -0.044 0.000 1.046 71 I HN 0.212 nan 8.210 nan 0.000 0.405 72 K N -0.229 120.073 120.400 -0.164 0.000 2.002 72 K HA -0.190 4.130 4.320 0.000 0.000 0.209 72 K C 2.135 178.830 176.600 0.158 0.000 1.048 72 K CA 1.735 57.953 56.287 -0.114 0.000 0.930 72 K CB -0.190 32.102 32.500 -0.347 0.000 0.714 72 K HN 0.197 nan 8.250 nan 0.000 0.438 73 Y N -0.313 119.967 120.300 -0.034 0.000 2.262 73 Y HA 0.018 4.568 4.550 0.000 0.000 0.295 73 Y C 1.864 177.724 175.900 -0.067 0.000 1.121 73 Y CA 0.401 58.474 58.100 -0.044 0.000 1.144 73 Y CB -0.430 38.011 38.460 -0.032 0.000 1.043 73 Y HN -0.068 nan 8.280 nan 0.000 0.528 74 L N -0.520 120.769 121.223 0.110 0.000 2.375 74 L HA 0.170 4.510 4.340 0.000 0.000 0.215 74 L C 2.533 179.391 176.870 -0.021 0.000 1.108 74 L CA 1.108 55.967 54.840 0.032 0.000 0.830 74 L CB -1.472 40.610 42.059 0.038 0.000 0.959 74 L HN 0.198 nan 8.230 nan 0.000 0.457 75 G N -0.192 108.601 108.800 -0.011 0.000 2.485 75 G HA2 -0.353 3.607 3.960 0.000 0.000 0.221 75 G HA3 -0.353 3.607 3.960 0.000 0.000 0.221 75 G C 1.772 176.544 174.900 -0.214 0.000 1.115 75 G CA 1.078 46.166 45.100 -0.020 0.000 0.751 75 G HN 0.403 nan 8.290 nan 0.000 0.567 76 K N 0.003 120.113 120.400 -0.482 0.000 2.025 76 K HA 0.029 4.349 4.320 0.000 0.000 0.207 76 K C 2.382 178.785 176.600 -0.329 0.000 1.049 76 K CA 0.822 56.613 56.287 -0.827 0.000 0.933 76 K CB -0.046 31.913 32.500 -0.902 0.000 0.714 76 K HN 0.203 nan 8.250 nan 0.000 0.438 77 R N -0.536 119.851 120.500 -0.188 0.000 2.397 77 R HA 0.145 4.485 4.340 0.000 0.000 0.241 77 R C -0.456 175.814 176.300 -0.051 0.000 0.914 77 R CA 0.135 56.178 56.100 -0.095 0.000 1.071 77 R CB 1.268 31.522 30.300 -0.078 0.000 1.116 77 R HN -0.023 nan 8.270 nan 0.000 0.524 78 T N 2.078 116.610 114.554 -0.037 0.000 2.879 78 T HA 0.321 4.671 4.350 0.000 0.000 0.290 78 T C -2.772 171.953 174.700 0.042 0.000 0.993 78 T CA -1.747 60.351 62.100 -0.005 0.000 0.975 78 T CB 2.444 71.314 68.868 0.005 0.000 0.981 78 T HN -0.215 nan 8.240 nan 0.000 0.439 79 P HA 0.357 nan 4.420 nan 0.000 0.268 79 P C -0.796 176.708 177.300 0.340 0.000 1.205 79 P CA -0.157 63.044 63.100 0.167 0.000 0.771 79 P CB 0.460 32.152 31.700 -0.013 0.000 0.858 80 I N 2.736 123.562 120.570 0.427 0.000 2.545 80 I HA 0.394 4.564 4.170 0.000 0.000 0.292 80 I C -0.722 175.498 176.117 0.172 0.000 1.040 80 I CA -0.995 60.496 61.300 0.319 0.000 1.068 80 I CB 2.117 40.223 38.000 0.175 0.000 1.251 80 I HN 0.128 nan 8.210 nan 0.000 0.424 81 L N 5.479 126.566 121.223 -0.227 0.000 2.343 81 L HA 0.784 5.124 4.340 0.000 0.000 0.278 81 L C -0.247 176.461 176.870 -0.270 0.000 0.996 81 L CA 0.062 54.573 54.840 -0.548 0.000 0.831 81 L CB 1.580 42.748 42.059 -1.484 0.000 1.232 81 L HN 0.608 nan 8.230 nan 0.000 0.413 82 G N 4.385 113.108 108.800 -0.128 0.000 2.379 82 G HA2 0.609 4.569 3.960 0.000 0.000 0.327 82 G HA3 0.609 4.569 3.960 0.000 0.000 0.327 82 G C -1.498 173.342 174.900 -0.102 0.000 1.145 82 G CA -0.455 44.602 45.100 -0.072 0.000 0.905 82 G HN 0.474 nan 8.290 nan 0.000 0.466 83 V N 2.465 122.301 119.914 -0.129 0.000 2.487 83 V HA 0.421 4.541 4.120 0.000 0.000 0.298 83 V C 0.973 176.970 176.094 -0.162 0.000 1.028 83 V CA -0.144 62.023 62.300 -0.222 0.000 0.860 83 V CB 0.232 31.886 31.823 -0.281 0.000 0.991 83 V HN 1.395 nan 8.190 nan 0.000 0.427 84 C N 4.297 123.485 119.300 -0.186 0.000 1.690 84 C HA -0.315 4.145 4.460 0.000 0.000 0.095 84 C C 2.099 177.125 174.990 0.059 0.000 0.715 84 C CA 1.808 60.801 59.018 -0.041 0.000 0.789 84 C CB -1.697 26.088 27.740 0.074 0.000 3.214 84 C HN 1.037 nan 8.230 nan 0.000 1.074 85 L N 2.319 123.582 121.223 0.067 0.000 2.043 85 L HA 0.117 4.457 4.340 0.000 0.000 0.212 85 L C 2.429 179.313 176.870 0.023 0.000 1.075 85 L CA 3.510 58.379 54.840 0.047 0.000 0.752 85 L CB -1.338 40.746 42.059 0.041 0.000 0.891 85 L HN 0.874 nan 8.230 nan 0.000 0.432 86 G N -2.176 106.632 108.800 0.013 0.000 2.432 86 G HA2 -0.360 3.600 3.960 0.000 0.000 0.219 86 G HA3 -0.360 3.600 3.960 0.000 0.000 0.219 86 G C 1.525 176.440 174.900 0.025 0.000 1.135 86 G CA 0.967 46.068 45.100 0.001 0.000 0.767 86 G HN 0.680 nan 8.290 nan 0.000 0.550 87 H N -0.012 119.020 119.070 -0.064 0.000 2.395 87 H HA 0.089 4.645 4.556 0.000 0.000 0.299 87 H C 2.503 177.829 175.328 -0.003 0.000 1.070 87 H CA 1.828 57.846 56.048 -0.050 0.000 1.356 87 H CB -0.048 29.645 29.762 -0.115 0.000 1.401 87 H HN 0.386 nan 8.280 nan 0.000 0.524 88 Q N -0.059 119.680 119.800 -0.101 0.000 2.083 88 Q HA 0.001 4.341 4.340 0.000 0.000 0.198 88 Q C 2.573 178.537 176.000 -0.061 0.000 0.969 88 Q CA 1.222 56.950 55.803 -0.124 0.000 0.838 88 Q CB -0.088 28.645 28.738 -0.009 0.000 0.900 88 Q HN 0.622 nan 8.270 nan 0.000 0.436 89 A N 0.787 123.590 122.820 -0.027 0.000 1.902 89 A HA -0.196 4.125 4.320 0.000 0.000 0.217 89 A C 2.030 179.630 177.584 0.027 0.000 1.181 89 A CA 1.208 53.253 52.037 0.013 0.000 0.623 89 A CB -0.702 18.295 19.000 -0.005 0.000 0.818 89 A HN 0.347 nan 8.150 nan 0.000 0.443 90 I N -0.446 120.132 120.570 0.012 0.000 2.264 90 I HA -0.232 3.938 4.170 0.000 0.000 0.248 90 I C 2.595 178.795 176.117 0.138 0.000 1.111 90 I CA 1.167 62.522 61.300 0.090 0.000 1.382 90 I CB -0.390 37.675 38.000 0.109 0.000 1.060 90 I HN 0.430 nan 8.210 nan 0.000 0.418 91 G N -0.579 108.220 108.800 -0.000 0.000 2.394 91 G HA2 -0.296 3.664 3.960 0.000 0.000 0.214 91 G HA3 -0.296 3.664 3.960 0.000 0.000 0.214 91 G C 1.573 176.507 174.900 0.056 0.000 1.176 91 G CA 0.350 45.451 45.100 0.002 0.000 0.786 91 G HN 0.301 nan 8.290 nan 0.000 0.533 92 Y N 2.163 122.411 120.300 -0.086 0.000 2.128 92 Y HA -0.073 4.477 4.550 0.000 0.000 0.284 92 Y C 2.943 178.771 175.900 -0.122 0.000 1.154 92 Y CA 1.295 59.345 58.100 -0.083 0.000 1.149 92 Y CB -0.489 37.925 38.460 -0.077 0.000 0.976 92 Y HN 0.247 nan 8.280 nan 0.000 0.505 93 A N -0.643 122.099 122.820 -0.130 0.000 1.986 93 A HA -0.212 4.108 4.320 0.000 0.000 0.220 93 A C 1.373 178.554 177.584 -0.671 0.000 1.171 93 A CA 1.688 53.454 52.037 -0.452 0.000 0.640 93 A CB -1.322 17.332 19.000 -0.576 0.000 0.811 93 A HN 0.497 nan 8.150 nan 0.000 0.451 94 F N -0.846 119.071 119.950 -0.054 0.000 2.923 94 F HA 0.444 4.971 4.527 -0.000 0.000 0.314 94 F C 1.516 177.281 175.800 -0.059 0.000 1.196 94 F CA 0.399 58.382 58.000 -0.028 0.000 1.320 94 F CB 0.300 39.305 39.000 0.008 0.000 0.953 94 F HN 0.292 nan 8.300 nan 0.000 0.505 95 G N 0.515 109.299 108.800 -0.027 0.000 2.148 95 G HA2 -0.195 3.765 3.960 0.000 0.000 0.254 95 G HA3 -0.195 3.765 3.960 0.000 0.000 0.254 95 G C 0.393 175.232 174.900 -0.102 0.000 0.981 95 G CA 0.002 45.105 45.100 0.005 0.000 0.670 95 G HN 0.714 nan 8.290 nan 0.000 0.528 96 A N -0.746 121.986 122.820 -0.148 0.000 2.287 96 A HA 0.784 5.104 4.320 0.000 0.000 0.273 96 A C 0.441 178.027 177.584 0.003 0.000 1.091 96 A CA 0.319 52.270 52.037 -0.143 0.000 0.817 96 A CB 0.619 19.555 19.000 -0.107 0.000 1.069 96 A HN 0.389 nan 8.150 nan 0.000 0.492 97 K N 0.150 120.566 120.400 0.027 0.000 2.123 97 K HA 0.551 4.871 4.320 0.000 0.000 0.259 97 K C -0.866 175.791 176.600 0.096 0.000 0.960 97 K CA -0.237 56.103 56.287 0.089 0.000 0.872 97 K CB 1.025 33.566 32.500 0.068 0.000 1.079 97 K HN 0.483 nan 8.250 nan 0.000 0.440 98 I N 4.459 125.098 120.570 0.115 0.000 2.354 98 I HA 0.426 4.596 4.170 0.000 0.000 0.292 98 I C -0.066 176.087 176.117 0.059 0.000 0.989 98 I CA -0.487 60.854 61.300 0.069 0.000 1.188 98 I CB 1.139 39.144 38.000 0.008 0.000 1.342 98 I HN 0.712 nan 8.210 nan 0.000 0.457 99 R N 4.754 125.293 120.500 0.065 0.000 2.781 99 R HA 0.659 4.999 4.340 0.000 0.000 0.269 99 R C -0.684 175.662 176.300 0.076 0.000 1.025 99 R CA -1.110 55.028 56.100 0.063 0.000 0.914 99 R CB 1.789 32.124 30.300 0.059 0.000 1.236 99 R HN 0.319 nan 8.270 nan 0.000 0.465 100 R N 0.180 120.720 120.500 0.066 0.000 2.641 100 R HA 0.356 4.696 4.340 0.000 0.000 0.269 100 R C -0.104 176.243 176.300 0.077 0.000 1.074 100 R CA 0.127 56.270 56.100 0.073 0.000 1.133 100 R CB 1.125 31.456 30.300 0.052 0.000 1.029 100 R HN 0.710 nan 8.270 nan 0.000 0.488 101 A N 1.919 124.789 122.820 0.084 0.000 2.304 101 A HA 0.184 4.504 4.320 0.000 0.000 0.271 101 A C 0.999 178.614 177.584 0.052 0.000 1.091 101 A CA -0.304 51.781 52.037 0.080 0.000 0.812 101 A CB 0.714 19.759 19.000 0.074 0.000 1.056 101 A HN 0.841 nan 8.150 nan 0.000 0.489 102 R N -0.224 120.308 120.500 0.054 0.000 2.075 102 R HA -0.030 4.310 4.340 0.000 0.000 0.232 102 R C 0.005 176.331 176.300 0.043 0.000 1.126 102 R CA 1.288 57.414 56.100 0.043 0.000 0.963 102 R CB -0.004 30.322 30.300 0.043 0.000 0.858 102 R HN 0.508 nan 8.270 nan 0.000 0.435 103 K N 0.215 120.662 120.400 0.078 0.000 2.259 103 K HA 0.301 4.621 4.320 0.000 0.000 0.252 103 K C -1.111 175.549 176.600 0.101 0.000 0.936 103 K CA -0.741 55.604 56.287 0.097 0.000 0.810 103 K CB 2.467 35.099 32.500 0.219 0.000 1.143 103 K HN -0.220 nan 8.250 nan 0.000 0.427 104 V N 3.962 123.845 119.914 -0.051 0.000 2.334 104 V HA 0.249 4.369 4.120 0.000 0.000 0.267 104 V C -0.659 175.280 176.094 -0.259 0.000 1.040 104 V CA -0.507 61.671 62.300 -0.202 0.000 0.866 104 V CB -0.329 31.276 31.823 -0.364 0.000 1.019 104 V HN 0.451 nan 8.190 nan 0.000 0.468 105 F N 4.545 124.280 119.950 -0.357 0.000 2.335 105 F HA 0.459 4.987 4.527 0.000 0.000 0.365 105 F C 0.489 176.278 175.800 -0.018 0.000 1.122 105 F CA -0.474 57.404 58.000 -0.202 0.000 1.151 105 F CB 0.431 39.335 39.000 -0.160 0.000 1.282 105 F HN 0.463 nan 8.300 nan 0.000 0.513 106 H N 2.083 121.148 119.070 -0.008 0.000 2.697 106 H HA 0.424 4.980 4.556 -0.000 0.000 0.270 106 H C 0.961 176.250 175.328 -0.064 0.000 1.188 106 H CA -0.982 55.097 56.048 0.052 0.000 1.322 106 H CB 1.045 30.862 29.762 0.091 0.000 1.405 106 H HN 0.767 nan 8.280 nan 0.000 0.502 107 G N 2.546 111.146 108.800 -0.333 0.000 2.141 107 G HA2 -0.244 3.716 3.960 0.000 0.000 0.242 107 G HA3 -0.244 3.716 3.960 0.000 0.000 0.242 107 G C 0.196 174.934 174.900 -0.271 0.000 0.982 107 G CA -0.325 44.464 45.100 -0.517 0.000 0.662 107 G HN 0.419 nan 8.290 nan 0.000 0.527 108 K N 0.306 120.609 120.400 -0.161 0.000 2.130 108 K HA 0.560 4.880 4.320 0.000 0.000 0.268 108 K C 0.453 177.109 176.600 0.093 0.000 0.983 108 K CA -0.748 55.504 56.287 -0.059 0.000 0.893 108 K CB 1.509 33.869 32.500 -0.233 0.000 1.066 108 K HN 0.133 nan 8.250 nan 0.000 0.450 109 I N 1.820 122.434 120.570 0.073 0.000 2.342 109 I HA 0.079 4.249 4.170 0.000 0.000 0.291 109 I C 0.519 176.728 176.117 0.153 0.000 1.010 109 I CA 0.063 61.413 61.300 0.084 0.000 1.308 109 I CB 1.352 39.370 38.000 0.031 0.000 1.400 109 I HN 0.508 nan 8.210 nan 0.000 0.488 110 S N 5.177 120.925 115.700 0.080 0.000 2.664 110 S HA 0.428 4.898 4.470 0.000 0.000 0.304 110 S C -0.246 174.267 174.600 -0.145 0.000 1.099 110 S CA -0.728 57.465 58.200 -0.011 0.000 1.003 110 S CB 1.319 64.373 63.200 -0.243 0.000 1.092 110 S HN 0.621 nan 8.310 nan 0.000 0.525 111 N N 2.319 120.915 118.700 -0.174 0.000 2.462 111 N HA 0.310 5.050 4.740 0.000 0.000 0.242 111 N C -0.832 174.440 175.510 -0.397 0.000 1.010 111 N CA -0.472 52.423 53.050 -0.259 0.000 0.939 111 N CB 0.436 38.824 38.487 -0.164 0.000 1.127 111 N HN 0.394 nan 8.380 nan 0.000 0.509 112 I N 3.415 123.563 120.570 -0.703 0.000 2.441 112 I HA 0.204 4.374 4.170 0.000 0.000 0.287 112 I C 0.320 176.007 176.117 -0.717 0.000 1.049 112 I CA -0.343 60.448 61.300 -0.849 0.000 1.381 112 I CB 0.297 37.373 38.000 -1.540 0.000 1.409 112 I HN 0.409 nan 8.210 nan 0.000 0.523 113 I N 6.486 126.808 120.570 -0.414 0.000 2.382 113 I HA 0.282 4.452 4.170 0.000 0.000 0.285 113 I C 0.026 176.028 176.117 -0.193 0.000 1.007 113 I CA -0.477 60.665 61.300 -0.262 0.000 1.142 113 I CB 1.213 39.114 38.000 -0.166 0.000 1.289 113 I HN 0.268 nan 8.210 nan 0.000 0.453 114 L N 6.701 127.831 121.223 -0.155 0.000 2.455 114 L HA 0.115 4.455 4.340 0.000 0.000 0.272 114 L C 0.842 177.662 176.870 -0.082 0.000 1.174 114 L CA -0.099 54.663 54.840 -0.130 0.000 0.869 114 L CB 0.781 42.778 42.059 -0.103 0.000 1.130 114 L HN 0.576 nan 8.230 nan 0.000 0.474 115 V N -0.653 119.223 119.914 -0.062 0.000 2.909 115 V HA 0.184 4.304 4.120 0.000 0.000 0.362 115 V C 0.078 176.174 176.094 0.003 0.000 1.356 115 V CA -0.885 61.399 62.300 -0.026 0.000 1.195 115 V CB -0.032 31.780 31.823 -0.018 0.000 1.256 115 V HN 0.821 nan 8.190 nan 0.000 0.567 116 N N 0.852 119.554 118.700 0.003 0.000 2.470 116 N HA 0.171 4.911 4.740 0.000 0.000 0.268 116 N C 0.413 175.949 175.510 0.043 0.000 1.136 116 N CA -0.151 52.928 53.050 0.047 0.000 0.961 116 N CB 0.834 39.358 38.487 0.062 0.000 1.067 116 N HN 0.249 nan 8.380 nan 0.000 0.468 117 N N 0.713 119.445 118.700 0.054 0.000 2.171 117 N HA -0.054 4.686 4.740 0.000 0.000 0.184 117 N C -0.280 175.257 175.510 0.045 0.000 1.021 117 N CA 0.840 53.915 53.050 0.041 0.000 0.854 117 N CB 0.074 38.584 38.487 0.039 0.000 0.994 117 N HN 0.497 nan 8.380 nan 0.000 0.426 118 S N 1.115 116.853 115.700 0.064 0.000 2.501 118 S HA 0.437 4.907 4.470 0.000 0.000 0.301 118 S C -2.519 172.126 174.600 0.075 0.000 1.096 118 S CA -1.218 57.021 58.200 0.064 0.000 1.063 118 S CB 2.109 65.350 63.200 0.069 0.000 1.042 118 S HN 0.047 nan 8.310 nan 0.000 0.494 119 P HA 0.103 nan 4.420 nan 0.000 0.265 119 P C -1.264 176.105 177.300 0.115 0.000 1.187 119 P CA -0.304 62.849 63.100 0.088 0.000 0.766 119 P CB 0.253 31.997 31.700 0.074 0.000 0.820 120 L N 1.994 123.314 121.223 0.163 0.000 2.362 120 L HA 0.257 4.597 4.340 0.000 0.000 0.271 120 L C 1.651 178.623 176.870 0.171 0.000 1.002 120 L CA -0.174 54.777 54.840 0.184 0.000 0.818 120 L CB 0.968 43.206 42.059 0.299 0.000 1.298 120 L HN 0.317 nan 8.230 nan 0.000 0.420 121 S N 1.364 117.140 115.700 0.128 0.000 2.356 121 S HA -0.137 4.333 4.470 0.000 0.000 0.223 121 S C 1.645 176.213 174.600 -0.053 0.000 1.032 121 S CA 1.178 59.422 58.200 0.073 0.000 1.005 121 S CB -0.210 63.011 63.200 0.034 0.000 0.867 121 S HN 0.574 nan 8.310 nan 0.000 0.449 122 L N 0.509 121.541 121.223 -0.318 0.000 2.189 122 L HA -0.087 4.253 4.340 0.000 0.000 0.214 122 L C 0.830 177.344 176.870 -0.593 0.000 1.097 122 L CA 1.753 56.206 54.840 -0.644 0.000 0.764 122 L CB -0.457 40.814 42.059 -1.313 0.000 0.900 122 L HN 0.403 nan 8.230 nan 0.000 0.436 123 Y N -2.701 117.606 120.300 0.012 0.000 2.658 123 Y HA 0.147 4.697 4.550 -0.000 0.000 0.276 123 Y C -0.001 175.935 175.900 0.060 0.000 1.167 123 Y CA -0.930 57.189 58.100 0.033 0.000 1.230 123 Y CB -0.475 38.018 38.460 0.055 0.000 1.144 123 Y HN 0.024 nan 8.280 nan 0.000 0.529 124 Y N 1.200 121.532 120.300 0.053 0.000 2.632 124 Y HA 0.286 4.836 4.550 -0.000 0.000 0.329 124 Y C 1.395 177.316 175.900 0.035 0.000 1.174 124 Y CA 0.816 58.946 58.100 0.049 0.000 1.469 124 Y CB 0.424 38.905 38.460 0.035 0.000 1.242 124 Y HN 0.481 nan 8.280 nan 0.000 0.540 125 G N 5.593 114.225 108.800 -0.280 0.000 2.155 125 G HA2 -0.271 3.689 3.960 0.000 0.000 0.257 125 G HA3 -0.271 3.689 3.960 0.000 0.000 0.257 125 G C -0.233 174.646 174.900 -0.034 0.000 0.983 125 G CA 0.163 45.187 45.100 -0.127 0.000 0.676 125 G HN 0.541 nan 8.290 nan 0.000 0.528 126 I N 1.298 121.863 120.570 -0.009 0.000 2.365 126 I HA 0.594 4.764 4.170 0.000 0.000 0.291 126 I C 1.188 177.309 176.117 0.006 0.000 1.004 126 I CA -0.866 60.416 61.300 -0.029 0.000 1.311 126 I CB 0.721 38.710 38.000 -0.018 0.000 1.401 126 I HN 0.342 nan 8.210 nan 0.000 0.491 127 A N 6.188 129.022 122.820 0.023 0.000 2.561 127 A HA -0.001 4.319 4.320 0.000 0.000 0.234 127 A C 1.510 179.183 177.584 0.148 0.000 1.055 127 A CA 0.024 52.108 52.037 0.080 0.000 0.756 127 A CB 0.008 19.069 19.000 0.101 0.000 0.986 127 A HN 0.893 nan 8.150 nan 0.000 0.505 128 K N 1.020 121.466 120.400 0.076 0.000 2.228 128 K HA -0.189 4.131 4.320 0.000 0.000 0.205 128 K C 0.107 176.732 176.600 0.041 0.000 1.045 128 K CA 1.973 58.289 56.287 0.048 0.000 0.931 128 K CB -0.231 32.273 32.500 0.008 0.000 0.727 128 K HN 0.818 nan 8.250 nan 0.000 0.458 129 E N 0.071 120.305 120.200 0.056 0.000 2.321 129 E HA 0.409 4.759 4.350 0.000 0.000 0.281 129 E C -0.922 175.683 176.600 0.009 0.000 0.910 129 E CA -1.144 55.201 56.400 -0.091 0.000 0.770 129 E CB 1.178 30.793 29.700 -0.140 0.000 1.225 129 E HN 0.187 nan 8.360 nan 0.000 0.417 130 F N -0.539 119.335 119.950 -0.126 0.000 2.706 130 F HA 0.708 5.235 4.527 -0.000 0.000 0.328 130 F C -0.684 175.031 175.800 -0.141 0.000 1.123 130 F CA -1.502 56.431 58.000 -0.112 0.000 0.978 130 F CB 1.377 40.315 39.000 -0.104 0.000 1.404 130 F HN 0.138 nan 8.300 nan 0.000 0.497 131 K N 0.709 121.153 120.400 0.074 0.000 2.182 131 K HA 0.842 5.162 4.320 0.000 0.000 0.262 131 K C -1.267 175.369 176.600 0.060 0.000 0.957 131 K CA -0.795 55.478 56.287 -0.024 0.000 0.842 131 K CB 1.869 34.379 32.500 0.015 0.000 1.099 131 K HN 0.912 nan 8.250 nan 0.000 0.438 132 A N 1.737 124.533 122.820 -0.040 0.000 2.549 132 A HA 0.466 4.786 4.320 0.000 0.000 0.297 132 A C -0.832 176.798 177.584 0.077 0.000 1.061 132 A CA -0.790 51.276 52.037 0.050 0.000 0.690 132 A CB 1.372 20.326 19.000 -0.077 0.000 1.287 132 A HN 0.596 nan 8.150 nan 0.000 0.402 133 T N 1.502 116.137 114.554 0.135 0.000 2.913 133 T HA 0.490 4.840 4.350 0.000 0.000 0.297 133 T C 0.167 174.946 174.700 0.132 0.000 1.029 133 T CA 0.173 62.297 62.100 0.040 0.000 1.104 133 T CB 0.327 69.165 68.868 -0.050 0.000 0.964 133 T HN 0.583 nan 8.240 nan 0.000 0.532 134 R N 0.801 121.307 120.500 0.009 0.000 2.686 134 R HA 0.442 4.782 4.340 0.000 0.000 0.286 134 R C -1.439 174.897 176.300 0.060 0.000 0.969 134 R CA -0.691 55.566 56.100 0.262 0.000 0.898 134 R CB 1.633 32.132 30.300 0.332 0.000 1.183 134 R HN 0.688 nan 8.270 nan 0.000 0.456 135 Y N 2.259 122.837 120.300 0.463 0.000 2.497 135 Y HA 0.228 4.777 4.550 -0.000 0.000 0.333 135 Y C -0.861 175.353 175.900 0.523 0.000 1.046 135 Y CA -0.783 57.527 58.100 0.351 0.000 1.160 135 Y CB 0.607 39.121 38.460 0.090 0.000 1.123 135 Y HN 0.705 nan 8.280 nan 0.000 0.638 136 H N -3.589 115.815 119.070 0.556 0.000 3.085 136 H HA 0.527 5.083 4.556 0.000 0.000 0.356 136 H C -0.528 175.053 175.328 0.421 0.000 1.178 136 H CA -0.822 55.494 56.048 0.447 0.000 1.214 136 H CB 1.223 31.176 29.762 0.319 0.000 1.881 136 H HN 0.021 nan 8.280 nan 0.000 0.538 137 S N 2.059 117.990 115.700 0.384 0.000 2.492 137 S HA 0.197 4.667 4.470 0.000 0.000 0.218 137 S C 0.493 175.197 174.600 0.172 0.000 1.016 137 S CA -0.083 58.226 58.200 0.182 0.000 0.916 137 S CB 0.252 63.578 63.200 0.211 0.000 0.791 137 S HN 0.444 nan 8.310 nan 0.000 0.513 138 L N 1.891 123.277 121.223 0.272 0.000 2.322 138 L HA 0.807 5.147 4.340 0.000 0.000 0.269 138 L C -0.291 176.780 176.870 0.335 0.000 1.012 138 L CA -1.104 53.877 54.840 0.235 0.000 0.815 138 L CB 1.607 43.759 42.059 0.155 0.000 1.295 138 L HN 0.009 nan 8.230 nan 0.000 0.438 139 V N -1.048 119.000 119.914 0.224 0.000 3.167 139 V HA 0.655 4.775 4.120 0.000 0.000 0.310 139 V C -0.610 175.564 176.094 0.133 0.000 1.207 139 V CA -0.862 61.561 62.300 0.205 0.000 1.059 139 V CB 2.077 34.023 31.823 0.204 0.000 1.079 139 V HN 0.413 nan 8.190 nan 0.000 0.446 140 V N 1.115 121.106 119.914 0.128 0.000 2.612 140 V HA 0.754 4.874 4.120 0.000 0.000 0.301 140 V C -0.704 175.428 176.094 0.063 0.000 1.046 140 V CA 0.287 62.627 62.300 0.067 0.000 0.946 140 V CB 1.574 33.395 31.823 -0.003 0.000 1.003 140 V HN 1.165 nan 8.190 nan 0.000 0.459 141 D N 1.201 121.623 120.400 0.038 0.000 2.599 141 D HA 0.350 4.990 4.640 0.000 0.000 0.252 141 D C -0.626 175.678 176.300 0.006 0.000 1.232 141 D CA -0.334 53.684 54.000 0.030 0.000 0.819 141 D CB 1.618 42.444 40.800 0.044 0.000 1.401 141 D HN 0.651 nan 8.370 nan 0.000 0.429 142 E N -0.182 120.023 120.200 0.008 0.000 2.287 142 E HA -0.113 4.237 4.350 0.000 0.000 0.229 142 E C -0.760 175.789 176.600 -0.085 0.000 1.194 142 E CA 0.134 56.541 56.400 0.010 0.000 0.704 142 E CB -1.069 28.658 29.700 0.045 0.000 1.216 142 E HN 0.115 nan 8.360 nan 0.000 0.381 143 V N 2.285 122.143 119.914 -0.094 0.000 2.405 143 V HA 0.165 4.285 4.120 0.000 0.000 0.264 143 V C 0.399 176.405 176.094 -0.146 0.000 1.048 143 V CA 0.224 62.413 62.300 -0.185 0.000 0.966 143 V CB 0.251 32.020 31.823 -0.091 0.000 1.015 143 V HN 0.352 nan 8.190 nan 0.000 0.477 144 H N 3.700 122.752 119.070 -0.029 0.000 2.824 144 H HA 0.712 5.268 4.556 0.000 0.000 0.345 144 H C -0.002 175.272 175.328 -0.090 0.000 1.252 144 H CA -1.405 54.613 56.048 -0.050 0.000 1.246 144 H CB 0.612 30.353 29.762 -0.034 0.000 1.908 144 H HN 0.387 nan 8.280 nan 0.000 0.601 145 R N 0.547 121.136 120.500 0.149 0.000 2.784 145 R HA 0.065 4.405 4.340 0.000 0.000 0.266 145 R C -1.630 174.704 176.300 0.058 0.000 1.044 145 R CA -1.010 55.078 56.100 -0.020 0.000 1.151 145 R CB 0.036 30.286 30.300 -0.083 0.000 1.037 145 R HN 0.636 nan 8.270 nan 0.000 0.478 146 P HA -0.018 nan 4.420 nan 0.000 0.242 146 P C 0.010 176.903 177.300 -0.677 0.000 1.197 146 P CA 0.706 63.481 63.100 -0.542 0.000 0.765 146 P CB 0.291 31.444 31.700 -0.911 0.000 0.936 147 L N 0.283 121.254 121.223 -0.419 0.000 2.418 147 L HA 0.346 4.686 4.340 0.000 0.000 0.265 147 L C 0.616 177.294 176.870 -0.321 0.000 1.143 147 L CA -0.604 54.003 54.840 -0.388 0.000 0.809 147 L CB 0.642 42.569 42.059 -0.221 0.000 1.124 147 L HN -0.189 nan 8.230 nan 0.000 0.456 148 I N 1.656 122.010 120.570 -0.360 0.000 2.533 148 I HA 0.264 4.434 4.170 0.000 0.000 0.290 148 I C -0.447 175.640 176.117 -0.050 0.000 1.056 148 I CA -0.701 60.458 61.300 -0.235 0.000 1.057 148 I CB 2.254 40.042 38.000 -0.354 0.000 1.240 148 I HN 0.122 nan 8.210 nan 0.000 0.423 149 V N 5.430 125.354 119.914 0.017 0.000 2.555 149 V HA 0.090 4.210 4.120 0.000 0.000 0.286 149 V C 0.194 176.366 176.094 0.129 0.000 1.044 149 V CA 0.317 62.665 62.300 0.080 0.000 1.026 149 V CB 0.991 32.843 31.823 0.049 0.000 0.981 149 V HN 0.759 nan 8.190 nan 0.000 0.480 150 D N 2.439 122.944 120.400 0.174 0.000 2.463 150 D HA 0.344 4.984 4.640 0.000 0.000 0.237 150 D C 0.577 176.886 176.300 0.016 0.000 1.013 150 D CA 0.792 54.878 54.000 0.143 0.000 0.910 150 D CB 0.942 41.900 40.800 0.263 0.000 1.080 150 D HN 0.637 nan 8.370 nan 0.000 0.498 151 A N 0.021 122.868 122.820 0.044 0.000 2.479 151 A HA 0.744 5.064 4.320 0.000 0.000 0.296 151 A C -1.335 176.245 177.584 -0.007 0.000 1.121 151 A CA -0.386 51.640 52.037 -0.019 0.000 0.743 151 A CB 1.828 20.836 19.000 0.014 0.000 1.323 151 A HN 0.018 nan 8.150 nan 0.000 0.415 152 I N -0.649 119.879 120.570 -0.070 0.000 2.994 152 I HA 0.472 4.641 4.170 0.000 0.000 0.306 152 I C 0.099 176.142 176.117 -0.123 0.000 1.195 152 I CA 0.025 61.286 61.300 -0.064 0.000 1.001 152 I CB 2.408 40.379 38.000 -0.048 0.000 1.244 152 I HN 0.576 nan 8.210 nan 0.000 0.437 153 S N 3.469 119.103 115.700 -0.110 0.000 2.523 153 S HA 0.563 5.033 4.470 0.000 0.000 0.275 153 S C 0.995 175.522 174.600 -0.123 0.000 1.281 153 S CA 0.193 58.297 58.200 -0.159 0.000 1.050 153 S CB 1.179 64.271 63.200 -0.179 0.000 0.937 153 S HN 0.714 nan 8.310 nan 0.000 0.492 154 A N 4.814 127.554 122.820 -0.133 0.000 1.855 154 A HA -0.058 4.262 4.320 0.000 0.000 0.215 154 A C 2.080 179.637 177.584 -0.045 0.000 1.191 154 A CA 1.380 53.364 52.037 -0.088 0.000 0.613 154 A CB -0.565 18.378 19.000 -0.094 0.000 0.829 154 A HN 0.925 nan 8.150 nan 0.000 0.442 155 E N -0.343 119.844 120.200 -0.022 0.000 2.051 155 E HA -0.172 4.178 4.350 0.000 0.000 0.189 155 E C 1.281 177.908 176.600 0.045 0.000 0.979 155 E CA 1.369 57.789 56.400 0.035 0.000 0.803 155 E CB -0.622 29.146 29.700 0.114 0.000 0.761 155 E HN 0.485 nan 8.360 nan 0.000 0.451 156 D N 1.144 121.557 120.400 0.022 0.000 2.137 156 D HA -0.106 4.534 4.640 0.000 0.000 0.202 156 D C 0.116 176.415 176.300 -0.001 0.000 0.970 156 D CA 0.881 54.896 54.000 0.025 0.000 0.837 156 D CB -0.240 40.521 40.800 -0.065 0.000 0.981 156 D HN 0.157 nan 8.370 nan 0.000 0.475 157 N N 0.057 118.738 118.700 -0.032 0.000 2.814 157 N HA -0.138 4.602 4.740 0.000 0.000 0.247 157 N C -1.284 174.222 175.510 -0.008 0.000 1.089 157 N CA 0.407 53.443 53.050 -0.023 0.000 0.682 157 N CB -0.349 38.134 38.487 -0.008 0.000 0.970 157 N HN 0.183 nan 8.380 nan 0.000 0.554 158 E N 0.090 120.282 120.200 -0.014 0.000 2.235 158 E HA 0.359 4.709 4.350 0.000 0.000 0.265 158 E C 0.294 176.909 176.600 0.025 0.000 0.940 158 E CA -0.985 55.429 56.400 0.023 0.000 0.819 158 E CB 1.324 31.056 29.700 0.052 0.000 1.206 158 E HN 0.223 nan 8.360 nan 0.000 0.409 159 I N 2.205 122.811 120.570 0.060 0.000 2.587 159 I HA -0.119 4.051 4.170 0.000 0.000 0.284 159 I C 1.382 177.544 176.117 0.076 0.000 1.134 159 I CA 0.323 61.672 61.300 0.082 0.000 1.410 159 I CB 0.304 38.376 38.000 0.121 0.000 1.392 159 I HN 0.313 nan 8.210 nan 0.000 0.545 160 M N 5.562 125.194 119.600 0.053 0.000 2.461 160 M HA 0.362 4.842 4.480 0.000 0.000 0.255 160 M C 0.334 176.651 176.300 0.028 0.000 1.137 160 M CA 0.240 55.566 55.300 0.044 0.000 1.086 160 M CB -0.316 32.346 32.600 0.103 0.000 1.356 160 M HN 0.638 nan 8.290 nan 0.000 0.487 161 A N 0.925 123.828 122.820 0.138 0.000 2.604 161 A HA 0.797 5.117 4.320 0.000 0.000 0.295 161 A C -0.907 176.871 177.584 0.323 0.000 1.067 161 A CA -0.789 51.385 52.037 0.228 0.000 0.683 161 A CB 1.722 20.941 19.000 0.365 0.000 1.281 161 A HN 0.299 nan 8.150 nan 0.000 0.407 162 I N -1.177 119.624 120.570 0.384 0.000 3.279 162 I HA 0.873 5.043 4.170 0.000 0.000 0.315 162 I C -0.983 175.328 176.117 0.323 0.000 1.225 162 I CA -0.838 60.633 61.300 0.285 0.000 0.947 162 I CB 2.522 40.611 38.000 0.147 0.000 1.293 162 I HN 1.087 nan 8.210 nan 0.000 0.468 163 H N 0.067 119.149 119.070 0.021 0.000 3.024 163 H HA 0.371 4.927 4.556 -0.000 0.000 0.324 163 H C -1.978 173.232 175.328 -0.197 0.000 1.347 163 H CA -0.693 55.268 56.048 -0.145 0.000 1.182 163 H CB 1.320 30.897 29.762 -0.308 0.000 1.889 163 H HN 0.884 nan 8.280 nan 0.000 0.528 164 H N 1.398 120.197 119.070 -0.451 0.000 2.582 164 H HA 0.087 4.643 4.556 -0.000 0.000 0.345 164 H C 0.668 175.704 175.328 -0.487 0.000 1.104 164 H CA 0.466 56.174 56.048 -0.566 0.000 1.390 164 H CB 1.279 30.719 29.762 -0.537 0.000 1.461 164 H HN 0.810 nan 8.280 nan 0.000 0.551 165 E N 2.285 121.987 120.200 -0.830 0.000 2.097 165 E HA -0.245 4.105 4.350 0.000 0.000 0.196 165 E C 1.083 177.590 176.600 -0.156 0.000 1.000 165 E CA 1.901 58.029 56.400 -0.453 0.000 0.804 165 E CB 0.279 29.693 29.700 -0.478 0.000 0.740 165 E HN 0.775 nan 8.360 nan 0.000 0.454 166 E N -1.213 118.969 120.200 -0.030 0.000 2.467 166 E HA 0.067 4.417 4.350 0.000 0.000 0.213 166 E C 0.175 176.938 176.600 0.272 0.000 0.823 166 E CA -0.256 56.208 56.400 0.106 0.000 1.233 166 E CB -0.144 29.592 29.700 0.061 0.000 1.233 166 E HN 0.164 nan 8.360 nan 0.000 0.585 167 Y N 2.333 122.739 120.300 0.177 0.000 2.326 167 Y HA 0.203 4.753 4.550 -0.000 0.000 0.333 167 Y C -1.595 174.290 175.900 -0.024 0.000 1.240 167 Y CA -2.722 55.329 58.100 -0.080 0.000 1.365 167 Y CB 0.500 38.703 38.460 -0.428 0.000 1.289 167 Y HN -0.020 nan 8.280 nan 0.000 0.548 168 P HA 0.134 nan 4.420 nan 0.000 0.226 168 P C -0.657 176.780 177.300 0.228 0.000 1.758 168 P CA 0.603 63.815 63.100 0.186 0.000 0.896 168 P CB -0.672 31.136 31.700 0.179 0.000 1.784 169 I N 0.794 121.422 120.570 0.096 0.000 2.336 169 I HA 0.332 4.502 4.170 0.000 0.000 0.292 169 I C -0.181 175.934 176.117 -0.003 0.000 0.991 169 I CA -0.914 60.468 61.300 0.137 0.000 1.227 169 I CB 0.812 38.909 38.000 0.161 0.000 1.366 169 I HN -0.038 nan 8.210 nan 0.000 0.466 170 Y N 3.306 123.692 120.300 0.143 0.000 2.462 170 Y HA 0.704 5.254 4.550 0.000 0.000 0.346 170 Y C 0.478 176.406 175.900 0.048 0.000 0.976 170 Y CA -0.842 57.324 58.100 0.111 0.000 1.044 170 Y CB 2.487 40.964 38.460 0.029 0.000 1.230 170 Y HN 0.565 nan 8.280 nan 0.000 0.455 171 G N 1.128 110.110 108.800 0.304 0.000 2.566 171 G HA2 0.593 4.553 3.960 0.000 0.000 0.311 171 G HA3 0.593 4.553 3.960 0.000 0.000 0.311 171 G C -1.729 173.317 174.900 0.244 0.000 1.322 171 G CA -0.920 44.363 45.100 0.306 0.000 0.969 171 G HN 0.660 nan 8.290 nan 0.000 0.490 172 V N 0.834 120.656 119.914 -0.155 0.000 2.531 172 V HA 0.520 4.640 4.120 0.000 0.000 0.301 172 V C 0.685 176.224 176.094 -0.925 0.000 1.034 172 V CA -0.852 61.036 62.300 -0.686 0.000 0.865 172 V CB 1.613 32.808 31.823 -1.047 0.000 0.995 172 V HN 0.693 nan 8.190 nan 0.000 0.424 173 Q N 3.966 123.110 119.800 -1.094 0.000 2.245 173 Q HA 0.167 4.507 4.340 0.000 0.000 0.201 173 Q C 0.569 176.321 176.000 -0.414 0.000 0.955 173 Q CA 1.229 56.541 55.803 -0.818 0.000 0.870 173 Q CB -0.144 28.186 28.738 -0.679 0.000 0.945 173 Q HN 0.859 nan 8.270 nan 0.000 0.461 174 F N -1.115 118.716 119.950 -0.198 0.000 2.352 174 F HA 0.410 4.937 4.527 -0.000 0.000 0.304 174 F C 0.152 175.929 175.800 -0.037 0.000 1.215 174 F CA -0.862 57.145 58.000 0.012 0.000 1.121 174 F CB 0.284 39.323 39.000 0.065 0.000 1.329 174 F HN -0.106 nan 8.300 nan 0.000 0.528 175 H N 1.000 120.256 119.070 0.309 0.000 2.690 175 H HA 0.208 4.764 4.556 0.000 0.000 0.280 175 H C -2.030 173.425 175.328 0.211 0.000 1.138 175 H CA -1.505 54.648 56.048 0.174 0.000 1.241 175 H CB 1.204 31.059 29.762 0.156 0.000 1.394 175 H HN 0.361 nan 8.280 nan 0.000 0.489 176 P HA -0.131 nan 4.420 nan 0.000 0.223 176 P C 0.878 178.265 177.300 0.145 0.000 1.151 176 P CA 0.915 64.129 63.100 0.190 0.000 0.787 176 P CB 0.399 32.144 31.700 0.076 0.000 0.788 177 E N -0.998 119.273 120.200 0.117 0.000 2.502 177 E HA 0.053 4.403 4.350 0.000 0.000 0.194 177 E C 0.772 177.427 176.600 0.092 0.000 1.062 177 E CA 0.072 56.534 56.400 0.103 0.000 0.867 177 E CB -0.734 29.017 29.700 0.084 0.000 0.888 177 E HN 0.009 nan 8.360 nan 0.000 0.510 178 S N 0.265 116.032 115.700 0.112 0.000 2.584 178 S HA 0.144 4.614 4.470 0.000 0.000 0.273 178 S C 1.311 175.965 174.600 0.091 0.000 1.311 178 S CA -0.510 57.735 58.200 0.074 0.000 1.034 178 S CB 1.039 64.309 63.200 0.117 0.000 0.939 178 S HN 0.083 nan 8.310 nan 0.000 0.513 179 V N 4.025 123.981 119.914 0.069 0.000 2.594 179 V HA 0.022 4.142 4.120 0.000 0.000 0.253 179 V C 2.382 178.516 176.094 0.066 0.000 1.069 179 V CA 1.884 64.224 62.300 0.065 0.000 1.082 179 V CB -1.682 30.174 31.823 0.055 0.000 0.680 179 V HN 0.916 nan 8.190 nan 0.000 0.469 180 G N -0.124 108.718 108.800 0.070 0.000 2.598 180 G HA2 -0.034 3.926 3.960 0.000 0.000 0.215 180 G HA3 -0.034 3.926 3.960 0.000 0.000 0.215 180 G C 0.739 175.692 174.900 0.088 0.000 1.131 180 G CA 0.777 45.914 45.100 0.063 0.000 0.785 180 G HN 0.528 nan 8.290 nan 0.000 0.539 181 T N 1.016 115.642 114.554 0.120 0.000 2.929 181 T HA 0.383 4.733 4.350 0.000 0.000 0.331 181 T C 1.303 176.076 174.700 0.122 0.000 1.120 181 T CA -0.347 61.844 62.100 0.151 0.000 0.973 181 T CB 1.553 70.556 68.868 0.226 0.000 1.036 181 T HN 0.019 nan 8.240 nan 0.000 0.502 182 S N 2.835 118.594 115.700 0.098 0.000 2.359 182 S HA -0.069 4.401 4.470 0.000 0.000 0.222 182 S C 1.818 176.456 174.600 0.064 0.000 1.038 182 S CA 1.254 59.497 58.200 0.071 0.000 1.051 182 S CB -0.213 63.023 63.200 0.059 0.000 0.944 182 S HN 0.647 nan 8.310 nan 0.000 0.433 183 L N 1.357 122.598 121.223 0.030 0.000 2.610 183 L HA 0.099 4.439 4.340 0.000 0.000 0.232 183 L C 2.392 179.270 176.870 0.014 0.000 1.149 183 L CA 0.218 55.043 54.840 -0.025 0.000 0.872 183 L CB -1.099 40.843 42.059 -0.195 0.000 0.992 183 L HN 0.376 nan 8.230 nan 0.000 0.447 184 G N 0.233 109.087 108.800 0.090 0.000 2.476 184 G HA2 -0.381 3.579 3.960 0.000 0.000 0.218 184 G HA3 -0.381 3.579 3.960 0.000 0.000 0.218 184 G C 1.414 176.388 174.900 0.124 0.000 1.164 184 G CA 0.822 46.001 45.100 0.131 0.000 0.768 184 G HN 0.360 nan 8.290 nan 0.000 0.560 185 Y N 1.232 121.558 120.300 0.043 0.000 2.165 185 Y HA -0.122 4.428 4.550 0.000 0.000 0.286 185 Y C 2.862 178.806 175.900 0.073 0.000 1.155 185 Y CA 2.300 60.432 58.100 0.054 0.000 1.164 185 Y CB -0.124 38.361 38.460 0.042 0.000 0.978 185 Y HN 0.126 nan 8.280 nan 0.000 0.513 186 K N 0.204 120.693 120.400 0.149 0.000 2.026 186 K HA -0.188 4.132 4.320 0.000 0.000 0.208 186 K C 2.055 178.682 176.600 0.045 0.000 1.048 186 K CA 1.889 58.225 56.287 0.083 0.000 0.929 186 K CB -0.413 32.115 32.500 0.047 0.000 0.713 186 K HN 0.400 nan 8.250 nan 0.000 0.439 187 I N 1.164 121.729 120.570 -0.009 0.000 2.208 187 I HA -0.321 3.849 4.170 0.000 0.000 0.245 187 I C 2.221 178.291 176.117 -0.078 0.000 1.097 187 I CA 1.176 62.438 61.300 -0.064 0.000 1.363 187 I CB -0.189 37.787 38.000 -0.039 0.000 1.051 187 I HN 0.192 nan 8.210 nan 0.000 0.413 188 L N -0.702 120.474 121.223 -0.078 0.000 2.109 188 L HA -0.232 4.108 4.340 0.000 0.000 0.207 188 L C 2.650 179.458 176.870 -0.103 0.000 1.086 188 L CA 1.236 56.021 54.840 -0.091 0.000 0.760 188 L CB -0.670 41.302 42.059 -0.146 0.000 0.910 188 L HN 0.249 nan 8.230 nan 0.000 0.437 189 Y N 1.135 121.270 120.300 -0.275 0.000 2.165 189 Y HA -0.290 4.260 4.550 -0.000 0.000 0.286 189 Y C 2.444 178.251 175.900 -0.155 0.000 1.155 189 Y CA 1.729 59.683 58.100 -0.244 0.000 1.164 189 Y CB -0.124 38.207 38.460 -0.215 0.000 0.978 189 Y HN 0.223 nan 8.280 nan 0.000 0.513 190 N N 0.205 118.931 118.700 0.044 0.000 2.084 190 N HA -0.223 4.517 4.740 0.000 0.000 0.190 190 N C 1.748 177.153 175.510 -0.176 0.000 1.030 190 N CA 1.673 54.694 53.050 -0.048 0.000 0.849 190 N CB -1.086 37.384 38.487 -0.029 0.000 1.012 190 N HN 0.474 nan 8.380 nan 0.000 0.423 191 F N 1.943 121.714 119.950 -0.299 0.000 2.126 191 F HA -0.089 4.438 4.527 -0.000 0.000 0.299 191 F C 2.058 177.709 175.800 -0.249 0.000 1.096 191 F CA 1.107 58.929 58.000 -0.296 0.000 1.255 191 F CB -0.270 38.568 39.000 -0.270 0.000 0.997 191 F HN -0.031 nan 8.300 nan 0.000 0.479 192 L N -0.137 120.869 121.223 -0.361 0.000 2.072 192 L HA -0.185 4.154 4.340 0.000 0.000 0.205 192 L C 1.761 178.353 176.870 -0.464 0.000 1.079 192 L CA 1.509 56.081 54.840 -0.445 0.000 0.752 192 L CB -0.851 41.006 42.059 -0.338 0.000 0.906 192 L HN 0.255 nan 8.230 nan 0.000 0.436 193 N N -0.286 118.093 118.700 -0.535 0.000 2.322 193 N HA 0.038 4.778 4.740 0.000 0.000 0.181 193 N C 1.528 176.844 175.510 -0.324 0.000 1.088 193 N CA 0.313 53.080 53.050 -0.471 0.000 0.885 193 N CB 0.573 38.635 38.487 -0.708 0.000 1.013 193 N HN 0.369 nan 8.380 nan 0.000 0.472 194 R N 0.082 120.406 120.500 -0.293 0.000 2.419 194 R HA 0.277 4.617 4.340 0.000 0.000 0.235 194 R C 0.465 176.675 176.300 -0.150 0.000 0.899 194 R CA 0.006 55.988 56.100 -0.196 0.000 1.048 194 R CB 0.975 31.174 30.300 -0.168 0.000 1.182 194 R HN -0.116 nan 8.270 nan 0.000 0.544 195 V N 0.000 119.788 119.914 -0.210 0.000 2.409 195 V HA 0.000 4.120 4.120 0.000 0.000 0.244 195 V CA 0.000 62.221 62.300 -0.132 0.000 1.235 195 V CB 0.000 31.732 31.823 -0.152 0.000 1.184 195 V HN 0.000 nan 8.190 nan 0.000 0.556