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 1t7w_1_A DATA FIRST_RESID 5 DATA SEQUENCE DGRYSLTYIY TGLSKHVEDV PAFQALGSLN DLQFFRYNSK DRKSQPMGLW DATA SEQUENCE RQVEGMEDWK QDSQLQKARE DIFMETLKDI VEYYKDSTGS HVLQGRFGCE DATA SEQUENCE IENNRSSGAF WKYYYDGKDY IEFNKEIPAW VPFDPAAQIT KQKWEAEPVY DATA SEQUENCE VQRAKAYLEE ECPATLRKYL KYSKNILDRQ DPPSVVVTSH QAPGEKKKLK DATA SEQUENCE cLAYDFYPGK IDVHWTRAGE VQEPELRGDV LHNGNGTYQS WVVVAVPPQD DATA SEQUENCE TAPYScHVQH SSLAQPLVVP WEA 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.374 176.300 0.124 0.000 2.045 5 D CA 0.000 54.081 54.000 0.134 0.000 0.868 5 D CB 0.000 40.892 40.800 0.154 0.000 0.688 6 G N -0.412 108.494 108.800 0.178 0.000 3.107 6 G HA2 0.566 4.526 3.960 0.001 0.000 0.232 6 G HA3 0.566 4.526 3.960 0.001 0.000 0.232 6 G C -0.583 174.246 174.900 -0.120 0.000 1.339 6 G CA -0.559 44.529 45.100 -0.021 0.000 1.033 6 G HN 0.179 nan 8.290 nan 0.000 0.567 7 R N -0.363 119.954 120.500 -0.305 0.000 2.308 7 R HA 0.390 4.730 4.340 0.001 0.000 0.305 7 R C -1.506 174.470 176.300 -0.539 0.000 1.053 7 R CA 0.022 55.975 56.100 -0.246 0.000 0.957 7 R CB 0.865 31.083 30.300 -0.136 0.000 1.022 7 R HN 0.494 nan 8.270 nan 0.000 0.461 8 Y N -0.508 119.834 120.300 0.069 0.000 2.492 8 Y HA 0.230 4.780 4.550 0.001 0.000 0.346 8 Y C 0.037 175.982 175.900 0.075 0.000 0.997 8 Y CA -0.698 57.451 58.100 0.081 0.000 1.025 8 Y CB 2.378 40.883 38.460 0.076 0.000 1.263 8 Y HN 0.602 nan 8.280 nan 0.000 0.454 9 S N 2.591 118.426 115.700 0.225 0.000 2.536 9 S HA 0.772 5.242 4.470 0.001 0.000 0.287 9 S C -1.891 172.790 174.600 0.134 0.000 1.101 9 S CA -0.763 57.537 58.200 0.167 0.000 0.950 9 S CB 1.982 65.285 63.200 0.172 0.000 1.056 9 S HN 0.588 nan 8.310 nan 0.000 0.481 10 L N 2.441 123.708 121.223 0.074 0.000 2.342 10 L HA 0.729 5.070 4.340 0.001 0.000 0.276 10 L C -0.837 176.012 176.870 -0.036 0.000 0.997 10 L CA 0.295 55.135 54.840 -0.000 0.000 0.838 10 L CB 1.270 43.311 42.059 -0.029 0.000 1.224 10 L HN 0.931 nan 8.230 nan 0.000 0.416 11 T N 4.268 118.777 114.554 -0.075 0.000 2.887 11 T HA 0.636 4.987 4.350 0.001 0.000 0.288 11 T C -1.293 173.212 174.700 -0.325 0.000 1.021 11 T CA -0.219 61.862 62.100 -0.031 0.000 1.000 11 T CB 1.141 70.102 68.868 0.154 0.000 1.034 11 T HN 0.329 nan 8.240 nan 0.000 0.467 12 Y N 0.901 121.036 120.300 -0.274 0.000 2.499 12 Y HA 0.711 5.262 4.550 0.000 0.000 0.347 12 Y C -0.168 175.435 175.900 -0.496 0.000 0.987 12 Y CA -1.197 56.619 58.100 -0.473 0.000 1.044 12 Y CB 1.651 39.478 38.460 -1.054 0.000 1.245 12 Y HN 0.424 nan 8.280 nan 0.000 0.461 13 I N 3.285 123.801 120.570 -0.090 0.000 2.512 13 I HA 0.283 4.454 4.170 0.001 0.000 0.287 13 I C -1.522 174.679 176.117 0.141 0.000 1.069 13 I CA -0.883 60.401 61.300 -0.027 0.000 1.056 13 I CB 1.504 39.487 38.000 -0.028 0.000 1.229 13 I HN 0.439 nan 8.210 nan 0.000 0.429 14 Y N 3.518 123.759 120.300 -0.100 0.000 2.377 14 Y HA 0.588 5.138 4.550 0.001 0.000 0.339 14 Y C 0.256 176.009 175.900 -0.244 0.000 1.011 14 Y CA -1.481 56.408 58.100 -0.351 0.000 1.093 14 Y CB 2.334 40.498 38.460 -0.494 0.000 1.201 14 Y HN 0.359 nan 8.280 nan 0.000 0.455 15 T N 2.008 116.413 114.554 -0.249 0.000 2.881 15 T HA 0.699 5.050 4.350 0.001 0.000 0.290 15 T C -0.214 174.583 174.700 0.162 0.000 1.000 15 T CA -0.873 61.258 62.100 0.052 0.000 0.978 15 T CB 1.676 70.533 68.868 -0.018 0.000 0.997 15 T HN 0.837 nan 8.240 nan 0.000 0.443 16 G N 2.294 111.424 108.800 0.549 0.000 2.687 16 G HA2 0.672 4.633 3.960 0.001 0.000 0.301 16 G HA3 0.672 4.633 3.960 0.001 0.000 0.301 16 G C -1.339 173.797 174.900 0.392 0.000 1.416 16 G CA -0.684 44.774 45.100 0.597 0.000 1.005 16 G HN 0.684 nan 8.290 nan 0.000 0.509 17 L N 1.963 123.364 121.223 0.297 0.000 2.322 17 L HA 0.330 4.670 4.340 0.001 0.000 0.281 17 L C 1.605 178.617 176.870 0.238 0.000 1.014 17 L CA -0.854 54.125 54.840 0.232 0.000 0.815 17 L CB 2.201 44.374 42.059 0.190 0.000 1.247 17 L HN 0.699 nan 8.230 nan 0.000 0.421 18 S N 1.209 117.038 115.700 0.216 0.000 2.481 18 S HA -0.065 4.406 4.470 0.001 0.000 0.231 18 S C 0.761 175.453 174.600 0.153 0.000 0.996 18 S CA 0.467 58.788 58.200 0.202 0.000 0.942 18 S CB -0.026 63.322 63.200 0.246 0.000 0.768 18 S HN 0.670 nan 8.310 nan 0.000 0.520 19 K N 1.400 121.869 120.400 0.116 0.000 3.088 19 K HA 0.160 4.480 4.320 0.001 0.000 0.193 19 K C -0.835 175.772 176.600 0.011 0.000 1.176 19 K CA -0.535 55.776 56.287 0.040 0.000 0.907 19 K CB 0.204 32.702 32.500 -0.002 0.000 1.139 19 K HN 0.645 nan 8.250 nan 0.000 0.597 20 H N -0.029 119.069 119.070 0.045 0.000 2.815 20 H HA 0.280 4.836 4.556 0.001 0.000 0.350 20 H C 0.399 175.738 175.328 0.019 0.000 1.080 20 H CA -0.511 55.558 56.048 0.035 0.000 1.433 20 H CB 0.679 30.469 29.762 0.047 0.000 1.432 20 H HN 0.081 nan 8.280 nan 0.000 0.592 21 V N 0.303 120.204 119.914 -0.021 0.000 3.295 21 V HA 0.236 4.356 4.120 0.001 0.000 0.308 21 V C 0.310 176.427 176.094 0.040 0.000 1.068 21 V CA -1.265 61.003 62.300 -0.055 0.000 1.062 21 V CB 1.147 32.964 31.823 -0.009 0.000 1.162 21 V HN 0.876 nan 8.190 nan 0.000 0.456 22 E N 1.100 121.307 120.200 0.011 0.000 2.452 22 E HA 0.054 4.405 4.350 0.001 0.000 0.261 22 E C 0.102 176.745 176.600 0.071 0.000 0.987 22 E CA 0.925 57.356 56.400 0.053 0.000 0.926 22 E CB 0.075 29.785 29.700 0.017 0.000 0.934 22 E HN 0.858 nan 8.360 nan 0.000 0.452 23 D N -0.172 120.276 120.400 0.081 0.000 2.911 23 D HA -0.154 4.487 4.640 0.001 0.000 0.199 23 D C -0.547 175.774 176.300 0.034 0.000 1.041 23 D CA 0.709 54.733 54.000 0.040 0.000 1.013 23 D CB -1.014 39.796 40.800 0.017 0.000 1.093 23 D HN 0.163 nan 8.370 nan 0.000 0.431 24 V N 2.100 122.067 119.914 0.088 0.000 2.407 24 V HA 0.336 4.456 4.120 0.001 0.000 0.291 24 V C -1.955 174.131 176.094 -0.013 0.000 1.018 24 V CA -1.301 61.032 62.300 0.054 0.000 0.842 24 V CB 2.120 33.996 31.823 0.088 0.000 0.996 24 V HN -0.133 nan 8.190 nan 0.000 0.426 25 P HA 0.121 nan 4.420 nan 0.000 0.268 25 P C 0.608 177.790 177.300 -0.196 0.000 1.205 25 P CA -0.005 62.958 63.100 -0.228 0.000 0.771 25 P CB 1.432 33.035 31.700 -0.161 0.000 0.858 26 A N 3.554 126.189 122.820 -0.307 0.000 1.972 26 A HA -0.085 4.236 4.320 0.001 0.000 0.219 26 A C 0.721 178.414 177.584 0.182 0.000 1.169 26 A CA 1.249 53.273 52.037 -0.022 0.000 0.635 26 A CB -0.700 18.315 19.000 0.024 0.000 0.810 26 A HN 0.575 nan 8.150 nan 0.000 0.446 27 F N -0.689 119.244 119.950 -0.029 0.000 2.540 27 F HA 0.601 5.129 4.527 0.001 0.000 0.317 27 F C -0.632 175.138 175.800 -0.049 0.000 1.104 27 F CA -0.861 57.142 58.000 0.005 0.000 0.913 27 F CB 1.636 40.660 39.000 0.040 0.000 1.170 27 F HN 0.136 nan 8.300 nan 0.000 0.450 28 Q N 4.022 123.292 119.800 -0.883 0.000 2.315 28 Q HA 0.809 5.149 4.340 0.001 0.000 0.273 28 Q C -1.604 173.855 176.000 -0.902 0.000 1.053 28 Q CA -1.190 54.207 55.803 -0.677 0.000 0.817 28 Q CB 2.485 31.013 28.738 -0.350 0.000 1.326 28 Q HN 0.818 nan 8.270 nan 0.000 0.423 29 A N 2.013 124.479 122.820 -0.590 0.000 2.454 29 A HA 0.926 5.247 4.320 0.001 0.000 0.302 29 A C -1.607 175.753 177.584 -0.375 0.000 1.079 29 A CA -0.520 51.296 52.037 -0.368 0.000 0.731 29 A CB 1.096 19.917 19.000 -0.299 0.000 1.299 29 A HN 0.557 nan 8.150 nan 0.000 0.413 30 L N -1.342 119.706 121.223 -0.292 0.000 2.540 30 L HA 1.025 5.365 4.340 0.001 0.000 0.256 30 L C -0.264 176.421 176.870 -0.307 0.000 1.001 30 L CA -0.253 54.232 54.840 -0.592 0.000 0.843 30 L CB 1.522 43.341 42.059 -0.401 0.000 1.436 30 L HN 1.193 nan 8.230 nan 0.000 0.410 31 G N -0.093 108.414 108.800 -0.489 0.000 2.620 31 G HA2 0.745 4.706 3.960 0.001 0.000 0.301 31 G HA3 0.745 4.706 3.960 0.001 0.000 0.301 31 G C -1.574 173.043 174.900 -0.471 0.000 1.347 31 G CA -0.630 44.236 45.100 -0.389 0.000 0.971 31 G HN 0.729 nan 8.290 nan 0.000 0.488 32 S N -0.528 115.104 115.700 -0.113 0.000 2.570 32 S HA 0.687 5.158 4.470 0.001 0.000 0.286 32 S C -0.892 173.840 174.600 0.220 0.000 1.099 32 S CA -0.540 57.713 58.200 0.088 0.000 0.913 32 S CB 1.757 64.975 63.200 0.031 0.000 1.085 32 S HN 0.500 nan 8.310 nan 0.000 0.480 33 L N 3.093 124.441 121.223 0.209 0.000 2.377 33 L HA 0.460 4.801 4.340 0.001 0.000 0.270 33 L C 0.010 177.037 176.870 0.260 0.000 0.991 33 L CA -0.389 54.553 54.840 0.169 0.000 0.851 33 L CB 0.913 43.002 42.059 0.051 0.000 1.218 33 L HN 0.695 nan 8.230 nan 0.000 0.420 34 N N 1.745 120.580 118.700 0.226 0.000 1.258 34 N HA -0.294 4.447 4.740 0.001 0.000 0.141 34 N C 0.485 176.118 175.510 0.205 0.000 0.811 34 N CA 1.879 55.059 53.050 0.216 0.000 0.960 34 N CB -0.543 38.108 38.487 0.274 0.000 1.205 34 N HN 0.873 nan 8.380 nan 0.000 0.527 35 D N 1.536 122.087 120.400 0.251 0.000 2.325 35 D HA 0.171 4.811 4.640 0.001 0.000 0.225 35 D C 0.215 176.660 176.300 0.242 0.000 1.096 35 D CA 0.364 54.504 54.000 0.233 0.000 0.844 35 D CB -0.324 40.646 40.800 0.283 0.000 0.925 35 D HN 0.457 nan 8.370 nan 0.000 0.513 36 L N 0.129 121.524 121.223 0.287 0.000 2.354 36 L HA 0.387 4.727 4.340 0.001 0.000 0.269 36 L C -0.105 176.908 176.870 0.238 0.000 1.005 36 L CA -1.058 53.968 54.840 0.310 0.000 0.819 36 L CB 2.540 44.907 42.059 0.513 0.000 1.311 36 L HN -0.147 nan 8.230 nan 0.000 0.423 37 Q N 1.495 121.393 119.800 0.164 0.000 2.278 37 Q HA 0.245 4.585 4.340 0.001 0.000 0.257 37 Q C -0.197 175.821 176.000 0.029 0.000 0.928 37 Q CA -0.423 55.378 55.803 -0.003 0.000 0.932 37 Q CB 1.080 29.765 28.738 -0.089 0.000 1.221 37 Q HN 0.620 nan 8.270 nan 0.000 0.434 38 F N 3.352 123.128 119.950 -0.290 0.000 2.717 38 F HA 0.401 4.928 4.527 0.000 0.000 0.295 38 F C -0.459 175.271 175.800 -0.116 0.000 1.117 38 F CA -0.712 57.013 58.000 -0.459 0.000 1.361 38 F CB 0.430 38.507 39.000 -1.538 0.000 1.112 38 F HN 0.377 nan 8.300 nan 0.000 0.594 39 F N 1.584 121.007 119.950 -0.880 0.000 2.779 39 F HA 0.742 5.269 4.527 0.000 0.000 0.316 39 F C -1.292 174.231 175.800 -0.463 0.000 1.164 39 F CA -1.950 55.662 58.000 -0.646 0.000 0.924 39 F CB 1.156 39.776 39.000 -0.632 0.000 1.348 39 F HN 0.083 nan 8.300 nan 0.000 0.467 40 R N 1.661 121.496 120.500 -1.110 0.000 2.716 40 R HA 0.718 5.059 4.340 0.001 0.000 0.271 40 R C -2.601 173.405 176.300 -0.489 0.000 1.028 40 R CA -0.954 54.551 56.100 -0.992 0.000 0.883 40 R CB 2.191 32.179 30.300 -0.520 0.000 1.250 40 R HN 1.124 nan 8.270 nan 0.000 0.465 41 Y N 1.617 121.634 120.300 -0.473 0.000 2.424 41 Y HA 0.375 4.925 4.550 0.001 0.000 0.323 41 Y C -2.230 173.554 175.900 -0.193 0.000 1.174 41 Y CA -0.691 57.298 58.100 -0.184 0.000 1.060 41 Y CB 1.752 40.240 38.460 0.046 0.000 1.314 41 Y HN 1.071 nan 8.280 nan 0.000 0.439 42 N N 0.573 118.886 118.700 -0.645 0.000 2.405 42 N HA 0.407 5.148 4.740 0.001 0.000 0.285 42 N C -0.336 174.859 175.510 -0.525 0.000 1.262 42 N CA -0.306 52.490 53.050 -0.423 0.000 0.773 42 N CB 1.744 40.061 38.487 -0.284 0.000 1.490 42 N HN 0.412 nan 8.380 nan 0.000 0.486 43 S N -1.274 114.343 115.700 -0.138 0.000 2.607 43 S HA -0.058 4.412 4.470 0.001 0.000 0.224 43 S C 1.169 175.693 174.600 -0.126 0.000 0.969 43 S CA 0.365 58.535 58.200 -0.050 0.000 0.927 43 S CB -0.344 62.920 63.200 0.108 0.000 0.772 43 S HN 0.671 nan 8.310 nan 0.000 0.533 44 K N 1.406 121.698 120.400 -0.179 0.000 2.056 44 K HA 0.004 4.324 4.320 0.001 0.000 0.205 44 K C 0.886 177.402 176.600 -0.140 0.000 1.035 44 K CA 1.224 57.428 56.287 -0.138 0.000 0.955 44 K CB -0.107 32.315 32.500 -0.129 0.000 0.769 44 K HN 0.229 nan 8.250 nan 0.000 0.447 45 D N 0.872 121.158 120.400 -0.191 0.000 2.289 45 D HA -0.031 4.609 4.640 0.001 0.000 0.207 45 D C -0.086 176.098 176.300 -0.194 0.000 0.966 45 D CA 0.335 54.236 54.000 -0.166 0.000 0.868 45 D CB 0.054 40.757 40.800 -0.163 0.000 0.943 45 D HN 0.225 nan 8.370 nan 0.000 0.514 46 R N 0.447 120.726 120.500 -0.368 0.000 3.405 46 R HA -0.149 4.191 4.340 0.001 0.000 0.258 46 R C -0.486 175.768 176.300 -0.077 0.000 1.030 46 R CA 0.672 56.547 56.100 -0.375 0.000 0.691 46 R CB -1.389 28.897 30.300 -0.024 0.000 1.093 46 R HN 0.044 nan 8.270 nan 0.000 0.448 47 K N 0.545 120.847 120.400 -0.164 0.000 2.471 47 K HA 0.290 4.610 4.320 0.001 0.000 0.252 47 K C -0.401 176.374 176.600 0.290 0.000 0.938 47 K CA -0.674 55.702 56.287 0.148 0.000 0.796 47 K CB 2.182 34.711 32.500 0.048 0.000 1.161 47 K HN -0.029 nan 8.250 nan 0.000 0.425 48 S N 3.128 119.113 115.700 0.475 0.000 2.455 48 S HA 0.192 4.662 4.470 0.001 0.000 0.278 48 S C -0.203 174.466 174.600 0.114 0.000 1.216 48 S CA -0.443 58.050 58.200 0.489 0.000 1.055 48 S CB 0.285 63.860 63.200 0.624 0.000 0.939 48 S HN 0.291 nan 8.310 nan 0.000 0.494 49 Q N 3.784 123.510 119.800 -0.123 0.000 2.340 49 Q HA 0.418 4.759 4.340 0.001 0.000 0.268 49 Q C -2.559 173.024 176.000 -0.695 0.000 1.031 49 Q CA -2.410 53.135 55.803 -0.430 0.000 0.804 49 Q CB 1.866 30.466 28.738 -0.231 0.000 1.286 49 Q HN 0.352 nan 8.270 nan 0.000 0.448 50 P HA 0.103 nan 4.420 nan 0.000 0.272 50 P C -0.873 176.306 177.300 -0.201 0.000 1.240 50 P CA 0.081 62.817 63.100 -0.607 0.000 0.791 50 P CB 0.993 32.513 31.700 -0.301 0.000 0.978 51 M N -0.283 119.321 119.600 0.007 0.000 2.631 51 M HA 0.499 4.980 4.480 0.001 0.000 0.288 51 M C 0.655 177.098 176.300 0.238 0.000 1.260 51 M CA -0.150 55.180 55.300 0.050 0.000 0.842 51 M CB 2.221 34.797 32.600 -0.041 0.000 1.743 51 M HN 0.712 nan 8.290 nan 0.000 0.461 52 G N 0.628 109.514 108.800 0.144 0.000 2.574 52 G HA2 -0.281 3.680 3.960 0.001 0.000 0.282 52 G HA3 -0.281 3.680 3.960 0.001 0.000 0.282 52 G C 0.296 175.241 174.900 0.076 0.000 1.257 52 G CA 0.212 45.394 45.100 0.137 0.000 0.956 52 G HN 0.757 nan 8.290 nan 0.000 0.560 53 L N -0.300 120.874 121.223 -0.080 0.000 2.549 53 L HA -0.004 4.336 4.340 0.001 0.000 0.230 53 L C 2.449 179.166 176.870 -0.254 0.000 1.162 53 L CA 0.768 55.462 54.840 -0.244 0.000 0.834 53 L CB -0.285 41.505 42.059 -0.448 0.000 0.947 53 L HN 0.540 nan 8.230 nan 0.000 0.452 54 W N 0.268 121.598 121.300 0.050 0.000 2.905 54 W HA 0.016 4.676 4.660 0.001 0.000 0.251 54 W C 2.221 178.800 176.519 0.099 0.000 1.305 54 W CA 0.237 57.639 57.345 0.094 0.000 1.465 54 W CB -0.188 29.369 29.460 0.162 0.000 1.122 54 W HN 0.197 nan 8.180 nan 0.000 0.659 55 R N 0.296 120.919 120.500 0.204 0.000 2.237 55 R HA -0.126 4.215 4.340 0.001 0.000 0.219 55 R C 1.657 178.022 176.300 0.109 0.000 1.080 55 R CA 0.971 57.146 56.100 0.125 0.000 0.995 55 R CB -0.107 30.227 30.300 0.055 0.000 0.875 55 R HN 0.305 nan 8.270 nan 0.000 0.462 56 Q N -0.359 119.488 119.800 0.079 0.000 2.247 56 Q HA 0.143 4.483 4.340 0.001 0.000 0.211 56 Q C -0.472 175.572 176.000 0.074 0.000 0.861 56 Q CA -0.077 55.758 55.803 0.053 0.000 0.949 56 Q CB 1.394 30.131 28.738 -0.001 0.000 1.115 56 Q HN 0.026 nan 8.270 nan 0.000 0.507 57 V N 2.117 122.105 119.914 0.124 0.000 2.432 57 V HA 0.147 4.268 4.120 0.001 0.000 0.275 57 V C -0.018 176.194 176.094 0.197 0.000 1.043 57 V CA -0.103 62.291 62.300 0.157 0.000 0.925 57 V CB 1.288 33.230 31.823 0.199 0.000 0.985 57 V HN 0.144 nan 8.190 nan 0.000 0.466 58 E N 2.776 123.083 120.200 0.178 0.000 2.195 58 E HA 0.585 4.935 4.350 0.001 0.000 0.271 58 E C 0.861 177.562 176.600 0.168 0.000 0.923 58 E CA -0.082 56.409 56.400 0.153 0.000 0.790 58 E CB 1.751 31.524 29.700 0.122 0.000 1.155 58 E HN 0.935 nan 8.360 nan 0.000 0.402 59 G N 2.192 111.028 108.800 0.059 0.000 2.143 59 G HA2 -0.324 3.636 3.960 0.001 0.000 0.248 59 G HA3 -0.324 3.636 3.960 0.001 0.000 0.248 59 G C 0.548 175.242 174.900 -0.344 0.000 0.991 59 G CA 0.744 45.853 45.100 0.015 0.000 0.689 59 G HN 0.597 nan 8.290 nan 0.000 0.522 60 M N -0.991 118.270 119.600 -0.565 0.000 2.486 60 M HA 0.432 4.913 4.480 0.001 0.000 0.264 60 M C 0.571 176.531 176.300 -0.567 0.000 1.125 60 M CA 1.354 56.061 55.300 -0.988 0.000 1.144 60 M CB 0.442 32.639 32.600 -0.671 0.000 1.353 60 M HN 0.171 nan 8.290 nan 0.000 0.466 61 E N 0.367 120.219 120.200 -0.580 0.000 2.363 61 E HA 0.143 4.493 4.350 0.001 0.000 0.281 61 E C -1.808 174.317 176.600 -0.792 0.000 0.953 61 E CA -0.458 55.498 56.400 -0.742 0.000 0.778 61 E CB 1.310 30.273 29.700 -1.228 0.000 1.220 61 E HN 0.078 nan 8.360 nan 0.000 0.431 62 D N 4.003 124.098 120.400 -0.507 0.000 2.483 62 D HA 0.072 4.713 4.640 0.001 0.000 0.220 62 D C 0.296 176.454 176.300 -0.238 0.000 1.173 62 D CA -0.174 53.652 54.000 -0.291 0.000 0.964 62 D CB -0.009 40.706 40.800 -0.142 0.000 1.046 62 D HN 0.562 nan 8.370 nan 0.000 0.517 63 W N 2.907 124.229 121.300 0.038 0.000 2.325 63 W HA -0.188 4.472 4.660 0.000 0.000 0.299 63 W C 2.300 178.860 176.519 0.068 0.000 1.215 63 W CA 0.327 57.709 57.345 0.062 0.000 1.244 63 W CB 0.102 29.613 29.460 0.084 0.000 1.140 63 W HN 0.312 nan 8.180 nan 0.000 0.523 64 K N -0.232 120.314 120.400 0.243 0.000 2.097 64 K HA -0.246 4.074 4.320 0.001 0.000 0.206 64 K C 1.976 178.651 176.600 0.124 0.000 1.049 64 K CA 1.566 57.956 56.287 0.170 0.000 0.933 64 K CB -0.340 32.229 32.500 0.116 0.000 0.717 64 K HN 0.052 nan 8.250 nan 0.000 0.442 65 Q N 1.554 121.397 119.800 0.073 0.000 2.049 65 Q HA -0.153 4.187 4.340 0.001 0.000 0.198 65 Q C 1.419 177.447 176.000 0.048 0.000 0.971 65 Q CA 1.747 57.572 55.803 0.037 0.000 0.833 65 Q CB -0.333 28.399 28.738 -0.010 0.000 0.896 65 Q HN 0.203 nan 8.270 nan 0.000 0.434 66 D N -1.128 119.308 120.400 0.059 0.000 2.311 66 D HA -0.104 4.536 4.640 0.001 0.000 0.212 66 D C 1.317 177.692 176.300 0.125 0.000 0.972 66 D CA 1.243 55.290 54.000 0.079 0.000 0.887 66 D CB 0.017 40.892 40.800 0.126 0.000 0.915 66 D HN 0.211 nan 8.370 nan 0.000 0.497 67 S N -0.536 115.274 115.700 0.183 0.000 2.387 67 S HA -0.099 4.372 4.470 0.001 0.000 0.226 67 S C 1.790 176.455 174.600 0.108 0.000 1.026 67 S CA 0.483 58.809 58.200 0.211 0.000 0.972 67 S CB -0.108 63.254 63.200 0.270 0.000 0.814 67 S HN 0.298 nan 8.310 nan 0.000 0.477 68 Q N 0.891 120.736 119.800 0.075 0.000 2.119 68 Q HA 0.048 4.388 4.340 0.001 0.000 0.201 68 Q C 2.214 178.208 176.000 -0.010 0.000 0.972 68 Q CA 0.737 56.563 55.803 0.038 0.000 0.847 68 Q CB -0.757 27.999 28.738 0.029 0.000 0.903 68 Q HN 0.437 nan 8.270 nan 0.000 0.433 69 L N 0.977 122.187 121.223 -0.022 0.000 2.027 69 L HA -0.161 4.179 4.340 0.001 0.000 0.206 69 L C 2.080 178.886 176.870 -0.108 0.000 1.074 69 L CA 1.712 56.519 54.840 -0.054 0.000 0.745 69 L CB -0.461 41.573 42.059 -0.042 0.000 0.898 69 L HN 0.062 nan 8.230 nan 0.000 0.433 70 Q N 0.117 119.801 119.800 -0.193 0.000 2.124 70 Q HA -0.203 4.137 4.340 0.001 0.000 0.202 70 Q C 2.214 177.947 176.000 -0.445 0.000 0.977 70 Q CA 1.592 57.118 55.803 -0.462 0.000 0.850 70 Q CB -0.331 27.726 28.738 -1.135 0.000 0.901 70 Q HN 0.582 nan 8.270 nan 0.000 0.429 71 K N 0.421 120.687 120.400 -0.224 0.000 2.097 71 K HA -0.057 4.264 4.320 0.001 0.000 0.206 71 K C 2.063 178.602 176.600 -0.102 0.000 1.049 71 K CA 1.205 57.463 56.287 -0.048 0.000 0.933 71 K CB -0.136 32.401 32.500 0.062 0.000 0.717 71 K HN 0.141 nan 8.250 nan 0.000 0.442 72 A N 1.537 124.300 122.820 -0.096 0.000 1.929 72 A HA -0.105 4.215 4.320 0.001 0.000 0.216 72 A C 2.031 179.549 177.584 -0.109 0.000 1.176 72 A CA 0.962 52.948 52.037 -0.086 0.000 0.628 72 A CB -0.188 18.771 19.000 -0.068 0.000 0.816 72 A HN 0.097 nan 8.150 nan 0.000 0.444 73 R N -0.161 120.265 120.500 -0.123 0.000 2.075 73 R HA -0.134 4.207 4.340 0.001 0.000 0.232 73 R C 2.117 178.302 176.300 -0.193 0.000 1.126 73 R CA 1.476 57.539 56.100 -0.062 0.000 0.963 73 R CB -0.784 29.555 30.300 0.065 0.000 0.858 73 R HN 0.839 nan 8.270 nan 0.000 0.435 74 E N 1.013 120.910 120.200 -0.506 0.000 2.070 74 E HA -0.210 4.140 4.350 0.001 0.000 0.197 74 E C 1.197 177.557 176.600 -0.399 0.000 1.004 74 E CA 1.629 57.446 56.400 -0.971 0.000 0.805 74 E CB 0.052 29.253 29.700 -0.831 0.000 0.744 74 E HN 0.232 nan 8.360 nan 0.000 0.451 75 D N 0.576 120.852 120.400 -0.207 0.000 2.106 75 D HA -0.202 4.439 4.640 0.001 0.000 0.191 75 D C 2.175 178.447 176.300 -0.047 0.000 0.997 75 D CA 1.446 55.389 54.000 -0.096 0.000 0.834 75 D CB -0.367 40.394 40.800 -0.065 0.000 0.956 75 D HN 0.356 nan 8.370 nan 0.000 0.448 76 I N 0.100 120.649 120.570 -0.036 0.000 2.179 76 I HA -0.249 3.922 4.170 0.001 0.000 0.242 76 I C 2.364 178.528 176.117 0.079 0.000 1.088 76 I CA 0.656 61.956 61.300 0.000 0.000 1.357 76 I CB -0.280 37.694 38.000 -0.043 0.000 1.051 76 I HN -0.122 nan 8.210 nan 0.000 0.409 77 F N 1.399 121.338 119.950 -0.018 0.000 2.046 77 F HA -0.298 4.230 4.527 0.001 0.000 0.297 77 F C 2.585 178.437 175.800 0.086 0.000 1.123 77 F CA 1.840 59.909 58.000 0.115 0.000 1.199 77 F CB -0.167 38.951 39.000 0.196 0.000 0.972 77 F HN -0.060 nan 8.300 nan 0.000 0.474 78 M N -0.059 119.652 119.600 0.185 0.000 2.279 78 M HA -0.193 4.288 4.480 0.001 0.000 0.264 78 M C 2.074 178.393 176.300 0.031 0.000 1.062 78 M CA 1.299 56.672 55.300 0.121 0.000 1.099 78 M CB -1.501 31.160 32.600 0.102 0.000 1.394 78 M HN 0.362 nan 8.290 nan 0.000 0.426 79 E N -0.188 120.016 120.200 0.006 0.000 2.107 79 E HA -0.127 4.224 4.350 0.001 0.000 0.191 79 E C 1.644 178.214 176.600 -0.051 0.000 0.982 79 E CA 1.443 57.835 56.400 -0.012 0.000 0.809 79 E CB 0.273 29.968 29.700 -0.008 0.000 0.756 79 E HN 0.420 nan 8.360 nan 0.000 0.459 80 T N 1.937 116.442 114.554 -0.080 0.000 2.652 80 T HA -0.201 4.150 4.350 0.001 0.000 0.267 80 T C 1.813 176.372 174.700 -0.234 0.000 1.039 80 T CA 1.323 63.323 62.100 -0.167 0.000 1.153 80 T CB -0.390 68.357 68.868 -0.201 0.000 0.863 80 T HN 0.128 nan 8.240 nan 0.000 0.428 81 L N 1.565 122.657 121.223 -0.218 0.000 2.043 81 L HA -0.063 4.277 4.340 0.001 0.000 0.212 81 L C 2.318 179.150 176.870 -0.063 0.000 1.075 81 L CA 1.935 56.694 54.840 -0.134 0.000 0.752 81 L CB -0.692 41.372 42.059 0.009 0.000 0.891 81 L HN 0.127 nan 8.230 nan 0.000 0.432 82 K N -0.696 119.689 120.400 -0.025 0.000 2.044 82 K HA -0.225 4.096 4.320 0.001 0.000 0.210 82 K C 1.782 178.364 176.600 -0.029 0.000 1.049 82 K CA 1.980 58.269 56.287 0.003 0.000 0.927 82 K CB -0.234 32.273 32.500 0.011 0.000 0.713 82 K HN 0.454 nan 8.250 nan 0.000 0.443 83 D N 0.588 120.943 120.400 -0.074 0.000 2.178 83 D HA -0.152 4.489 4.640 0.001 0.000 0.201 83 D C 1.947 178.190 176.300 -0.095 0.000 0.980 83 D CA 1.108 55.057 54.000 -0.085 0.000 0.842 83 D CB -0.114 40.613 40.800 -0.122 0.000 0.948 83 D HN 0.349 nan 8.370 nan 0.000 0.472 84 I N 0.495 120.954 120.570 -0.184 0.000 2.252 84 I HA -0.202 3.969 4.170 0.001 0.000 0.245 84 I C 2.464 178.560 176.117 -0.036 0.000 1.102 84 I CA 0.558 61.714 61.300 -0.240 0.000 1.385 84 I CB -0.181 37.399 38.000 -0.699 0.000 1.064 84 I HN -0.127 nan 8.210 nan 0.000 0.414 85 V N 0.610 120.509 119.914 -0.025 0.000 2.358 85 V HA -0.258 3.862 4.120 0.001 0.000 0.246 85 V C 2.413 178.553 176.094 0.077 0.000 1.047 85 V CA 1.800 64.140 62.300 0.066 0.000 1.035 85 V CB -0.542 31.353 31.823 0.121 0.000 0.658 85 V HN 0.346 nan 8.190 nan 0.000 0.452 86 E N -0.787 119.436 120.200 0.039 0.000 2.160 86 E HA -0.250 4.100 4.350 0.001 0.000 0.195 86 E C 1.951 178.542 176.600 -0.015 0.000 0.991 86 E CA 1.466 57.875 56.400 0.015 0.000 0.810 86 E CB -0.351 29.350 29.700 0.003 0.000 0.742 86 E HN 0.764 nan 8.360 nan 0.000 0.466 87 Y N -1.071 119.143 120.300 -0.143 0.000 2.263 87 Y HA -0.176 4.375 4.550 0.000 0.000 0.292 87 Y C 1.130 176.816 175.900 -0.357 0.000 1.130 87 Y CA 1.402 59.337 58.100 -0.275 0.000 1.179 87 Y CB -0.084 38.141 38.460 -0.391 0.000 0.998 87 Y HN 0.092 nan 8.280 nan 0.000 0.532 88 Y N 0.972 121.227 120.300 -0.076 0.000 2.490 88 Y HA 0.129 4.680 4.550 0.000 0.000 0.281 88 Y C 0.544 176.389 175.900 -0.092 0.000 1.174 88 Y CA 0.120 58.156 58.100 -0.107 0.000 1.295 88 Y CB -0.230 38.235 38.460 0.008 0.000 1.062 88 Y HN -0.058 nan 8.280 nan 0.000 0.522 89 K N 1.144 121.535 120.400 -0.014 0.000 3.156 89 K HA -0.273 4.047 4.320 0.001 0.000 0.266 89 K C -0.716 175.927 176.600 0.071 0.000 0.966 89 K CA 1.169 57.456 56.287 0.002 0.000 0.719 89 K CB -1.124 31.347 32.500 -0.048 0.000 1.333 89 K HN 0.316 nan 8.250 nan 0.000 0.468 90 D N -0.294 120.182 120.400 0.127 0.000 2.879 90 D HA 0.105 4.745 4.640 0.001 0.000 0.351 90 D C 0.805 177.244 176.300 0.233 0.000 1.239 90 D CA 0.179 54.289 54.000 0.184 0.000 0.771 90 D CB 0.439 41.390 40.800 0.252 0.000 1.176 90 D HN 0.133 nan 8.370 nan 0.000 0.496 91 S N -1.480 114.310 115.700 0.150 0.000 2.555 91 S HA -0.140 4.330 4.470 0.001 0.000 0.230 91 S C 1.802 176.469 174.600 0.113 0.000 0.978 91 S CA 1.075 59.360 58.200 0.141 0.000 0.934 91 S CB -0.449 62.805 63.200 0.089 0.000 0.766 91 S HN 0.359 nan 8.310 nan 0.000 0.533 92 T N -1.611 113.001 114.554 0.096 0.000 3.067 92 T HA 0.333 4.683 4.350 0.001 0.000 0.257 92 T C 1.032 175.747 174.700 0.026 0.000 1.105 92 T CA 0.290 62.421 62.100 0.051 0.000 1.104 92 T CB -0.418 68.474 68.868 0.040 0.000 0.925 92 T HN 0.421 nan 8.240 nan 0.000 0.498 93 G N 0.534 109.363 108.800 0.048 0.000 2.547 93 G HA2 0.470 4.430 3.960 0.001 0.000 0.291 93 G HA3 0.470 4.430 3.960 0.001 0.000 0.291 93 G C -0.902 173.807 174.900 -0.319 0.000 1.211 93 G CA -0.688 44.339 45.100 -0.121 0.000 0.950 93 G HN 0.275 nan 8.290 nan 0.000 0.504 94 S N -0.072 115.334 115.700 -0.491 0.000 2.448 94 S HA 0.489 4.960 4.470 0.001 0.000 0.320 94 S C -0.700 173.559 174.600 -0.567 0.000 1.071 94 S CA -0.759 57.222 58.200 -0.366 0.000 1.113 94 S CB -0.209 62.883 63.200 -0.179 0.000 0.972 94 S HN 0.531 nan 8.310 nan 0.000 0.465 95 H N 1.807 120.904 119.070 0.044 0.000 2.731 95 H HA 0.631 5.188 4.556 0.001 0.000 0.368 95 H C -0.700 174.659 175.328 0.052 0.000 1.168 95 H CA -0.648 55.405 56.048 0.008 0.000 1.181 95 H CB 1.754 31.568 29.762 0.086 0.000 1.743 95 H HN 0.429 nan 8.280 nan 0.000 0.547 96 V N 2.748 122.732 119.914 0.117 0.000 2.823 96 V HA 0.476 4.597 4.120 0.001 0.000 0.312 96 V C -1.436 174.791 176.094 0.223 0.000 1.072 96 V CA -0.764 61.636 62.300 0.167 0.000 0.937 96 V CB 2.290 34.184 31.823 0.117 0.000 1.013 96 V HN 0.498 nan 8.190 nan 0.000 0.430 97 L N 5.479 126.908 121.223 0.345 0.000 2.381 97 L HA 0.674 5.014 4.340 0.001 0.000 0.274 97 L C -0.626 176.627 176.870 0.638 0.000 0.988 97 L CA 0.203 55.284 54.840 0.402 0.000 0.824 97 L CB 1.969 44.121 42.059 0.155 0.000 1.263 97 L HN 0.814 nan 8.230 nan 0.000 0.410 98 Q N 3.028 123.234 119.800 0.676 0.000 2.353 98 Q HA 0.797 5.137 4.340 0.001 0.000 0.268 98 Q C -0.596 175.922 176.000 0.863 0.000 1.045 98 Q CA -0.777 55.451 55.803 0.708 0.000 0.811 98 Q CB 2.359 31.337 28.738 0.401 0.000 1.305 98 Q HN 0.887 nan 8.270 nan 0.000 0.447 99 G N 1.338 110.598 108.800 0.766 0.000 2.482 99 G HA2 0.703 4.663 3.960 0.001 0.000 0.317 99 G HA3 0.703 4.663 3.960 0.001 0.000 0.317 99 G C -1.431 173.673 174.900 0.340 0.000 1.241 99 G CA -0.526 44.896 45.100 0.537 0.000 0.967 99 G HN 0.457 nan 8.290 nan 0.000 0.482 100 R N 0.840 121.551 120.500 0.351 0.000 2.574 100 R HA 0.685 5.025 4.340 0.001 0.000 0.288 100 R C -1.611 175.015 176.300 0.544 0.000 1.004 100 R CA -0.765 55.529 56.100 0.322 0.000 0.895 100 R CB 1.253 31.761 30.300 0.346 0.000 1.191 100 R HN 0.649 nan 8.270 nan 0.000 0.444 101 F N 0.780 120.940 119.950 0.351 0.000 2.703 101 F HA 0.865 5.393 4.527 0.000 0.000 0.308 101 F C -0.487 175.316 175.800 0.006 0.000 1.126 101 F CA -0.258 57.822 58.000 0.134 0.000 0.959 101 F CB 1.406 40.124 39.000 -0.470 0.000 1.297 101 F HN 0.752 nan 8.300 nan 0.000 0.441 102 G N -0.441 108.093 108.800 -0.443 0.000 2.344 102 G HA2 0.544 4.504 3.960 0.001 0.000 0.282 102 G HA3 0.544 4.504 3.960 0.001 0.000 0.282 102 G C -1.527 172.938 174.900 -0.726 0.000 1.281 102 G CA -0.193 44.671 45.100 -0.393 0.000 0.877 102 G HN 2.001 nan 8.290 nan 0.000 0.494 103 C N -1.587 117.486 119.300 -0.379 0.000 3.316 103 C HA 1.010 5.470 4.460 0.001 0.000 0.360 103 C C -1.095 173.872 174.990 -0.038 0.000 1.560 103 C CA -0.414 58.462 59.018 -0.237 0.000 1.229 103 C CB 1.143 28.775 27.740 -0.181 0.000 1.823 103 C HN 1.439 nan 8.230 nan 0.000 0.440 104 E N 0.768 120.980 120.200 0.020 0.000 2.352 104 E HA 0.752 5.102 4.350 0.001 0.000 0.280 104 E C -1.278 175.368 176.600 0.076 0.000 0.930 104 E CA -0.778 55.672 56.400 0.084 0.000 0.765 104 E CB 1.925 31.702 29.700 0.129 0.000 1.219 104 E HN 1.029 nan 8.360 nan 0.000 0.434 105 I N -1.414 119.225 120.570 0.114 0.000 2.740 105 I HA 0.719 4.889 4.170 0.001 0.000 0.303 105 I C -0.948 175.252 176.117 0.139 0.000 1.044 105 I CA -0.888 60.477 61.300 0.109 0.000 1.064 105 I CB 2.223 40.285 38.000 0.103 0.000 1.249 105 I HN 0.746 nan 8.210 nan 0.000 0.433 106 E N 4.285 124.547 120.200 0.103 0.000 2.302 106 E HA 0.355 4.705 4.350 0.001 0.000 0.263 106 E C -1.146 175.503 176.600 0.081 0.000 0.897 106 E CA -0.537 55.916 56.400 0.089 0.000 0.809 106 E CB 0.860 30.591 29.700 0.052 0.000 1.270 106 E HN 0.903 nan 8.360 nan 0.000 0.410 107 N N 4.859 123.622 118.700 0.104 0.000 2.814 107 N HA -0.245 4.495 4.740 0.001 0.000 0.247 107 N C 0.083 175.634 175.510 0.068 0.000 1.089 107 N CA 0.534 53.632 53.050 0.081 0.000 0.682 107 N CB -0.951 37.567 38.487 0.052 0.000 0.970 107 N HN 0.844 nan 8.380 nan 0.000 0.554 108 N N -0.316 118.434 118.700 0.083 0.000 2.809 108 N HA -0.253 4.487 4.740 0.001 0.000 0.244 108 N C -1.130 174.401 175.510 0.034 0.000 1.018 108 N CA 1.543 54.621 53.050 0.047 0.000 0.917 108 N CB -0.312 38.191 38.487 0.027 0.000 1.130 108 N HN 0.426 nan 8.380 nan 0.000 0.591 109 R N 1.136 121.661 120.500 0.042 0.000 2.294 109 R HA 0.291 4.632 4.340 0.001 0.000 0.319 109 R C -0.122 176.198 176.300 0.033 0.000 0.984 109 R CA -0.436 55.682 56.100 0.030 0.000 0.861 109 R CB 1.255 31.573 30.300 0.029 0.000 1.104 109 R HN 0.084 nan 8.270 nan 0.000 0.451 110 S N 1.403 117.115 115.700 0.019 0.000 2.546 110 S HA -0.038 4.432 4.470 0.001 0.000 0.290 110 S C 1.191 175.808 174.600 0.030 0.000 1.262 110 S CA 0.095 58.305 58.200 0.017 0.000 1.083 110 S CB 0.403 63.602 63.200 -0.002 0.000 0.859 110 S HN 0.686 nan 8.310 nan 0.000 0.495 111 S N 1.753 117.478 115.700 0.043 0.000 2.559 111 S HA 0.539 5.009 4.470 0.001 0.000 0.226 111 S C 0.573 175.212 174.600 0.066 0.000 1.000 111 S CA 0.011 58.242 58.200 0.052 0.000 0.948 111 S CB 0.512 63.746 63.200 0.057 0.000 0.870 111 S HN 0.991 nan 8.310 nan 0.000 0.497 112 G N -0.247 108.592 108.800 0.065 0.000 2.377 112 G HA2 0.619 4.580 3.960 0.001 0.000 0.297 112 G HA3 0.619 4.580 3.960 0.001 0.000 0.297 112 G C -1.595 173.342 174.900 0.063 0.000 1.547 112 G CA -0.122 45.036 45.100 0.096 0.000 0.833 112 G HN 1.025 nan 8.290 nan 0.000 0.583 113 A N -0.412 122.463 122.820 0.090 0.000 2.604 113 A HA 1.026 5.347 4.320 0.001 0.000 0.295 113 A C -1.310 176.345 177.584 0.119 0.000 1.067 113 A CA -0.445 51.566 52.037 -0.044 0.000 0.683 113 A CB 1.321 20.307 19.000 -0.024 0.000 1.281 113 A HN 2.258 nan 8.150 nan 0.000 0.407 114 F N -1.934 118.164 119.950 0.248 0.000 2.654 114 F HA 0.877 5.404 4.527 0.001 0.000 0.308 114 F C -1.625 174.460 175.800 0.474 0.000 1.108 114 F CA -1.465 56.727 58.000 0.321 0.000 0.957 114 F CB 1.324 40.478 39.000 0.257 0.000 1.309 114 F HN 0.682 nan 8.300 nan 0.000 0.446 115 W N 4.096 125.717 121.300 0.535 0.000 2.822 115 W HA 0.543 5.203 4.660 0.001 0.000 0.317 115 W C -1.933 174.878 176.519 0.486 0.000 1.033 115 W CA -1.264 56.377 57.345 0.492 0.000 1.252 115 W CB 1.920 31.599 29.460 0.365 0.000 1.186 115 W HN 0.880 nan 8.180 nan 0.000 0.383 116 K N 3.803 124.641 120.400 0.729 0.000 2.477 116 K HA 0.617 4.937 4.320 0.001 0.000 0.255 116 K C -1.798 174.919 176.600 0.195 0.000 0.952 116 K CA -0.505 56.064 56.287 0.470 0.000 0.826 116 K CB 2.358 35.058 32.500 0.332 0.000 1.331 116 K HN 0.177 nan 8.250 nan 0.000 0.437 117 Y N 1.097 121.599 120.300 0.336 0.000 2.485 117 Y HA 0.456 5.007 4.550 0.000 0.000 0.345 117 Y C -1.072 174.829 175.900 0.000 0.000 0.998 117 Y CA -0.591 57.730 58.100 0.369 0.000 1.059 117 Y CB 1.659 40.431 38.460 0.519 0.000 1.234 117 Y HN 0.382 nan 8.280 nan 0.000 0.461 118 Y N 1.346 121.986 120.300 0.567 0.000 2.391 118 Y HA 0.398 4.948 4.550 0.000 0.000 0.341 118 Y C -1.225 174.908 175.900 0.389 0.000 0.965 118 Y CA -1.506 56.850 58.100 0.427 0.000 1.067 118 Y CB 1.399 40.032 38.460 0.289 0.000 1.199 118 Y HN 0.517 nan 8.280 nan 0.000 0.450 119 Y N 3.384 123.868 120.300 0.305 0.000 2.341 119 Y HA 0.400 4.950 4.550 0.000 0.000 0.338 119 Y C 0.060 176.046 175.900 0.145 0.000 0.965 119 Y CA -1.513 56.661 58.100 0.124 0.000 1.108 119 Y CB 0.954 39.378 38.460 -0.061 0.000 1.180 119 Y HN 0.785 nan 8.280 nan 0.000 0.458 120 D N 4.617 124.752 120.400 -0.442 0.000 2.737 120 D HA -0.208 4.432 4.640 0.001 0.000 0.233 120 D C 1.255 177.511 176.300 -0.073 0.000 1.155 120 D CA 1.976 55.775 54.000 -0.336 0.000 0.667 120 D CB -1.124 39.352 40.800 -0.540 0.000 1.060 120 D HN 1.237 nan 8.370 nan 0.000 0.427 121 G N -1.448 107.387 108.800 0.058 0.000 2.234 121 G HA2 -0.389 3.571 3.960 0.001 0.000 0.260 121 G HA3 -0.389 3.571 3.960 0.001 0.000 0.260 121 G C 0.385 175.409 174.900 0.207 0.000 0.987 121 G CA 0.918 46.085 45.100 0.113 0.000 0.625 121 G HN 0.477 nan 8.290 nan 0.000 0.532 122 K N 1.380 121.916 120.400 0.227 0.000 2.118 122 K HA 0.569 4.889 4.320 0.001 0.000 0.254 122 K C -0.268 176.526 176.600 0.324 0.000 0.961 122 K CA -0.836 55.598 56.287 0.246 0.000 0.876 122 K CB 0.806 33.417 32.500 0.185 0.000 1.077 122 K HN 0.082 nan 8.250 nan 0.000 0.440 123 D N 1.325 121.847 120.400 0.203 0.000 2.487 123 D HA -0.087 4.554 4.640 0.001 0.000 0.243 123 D C 0.036 176.526 176.300 0.317 0.000 1.154 123 D CA 0.477 54.520 54.000 0.070 0.000 0.876 123 D CB 0.289 40.912 40.800 -0.295 0.000 1.161 123 D HN 0.496 nan 8.370 nan 0.000 0.478 124 Y N 3.041 123.490 120.300 0.250 0.000 2.472 124 Y HA 0.386 4.937 4.550 0.001 0.000 0.288 124 Y C 0.280 176.348 175.900 0.280 0.000 1.154 124 Y CA 0.207 58.467 58.100 0.266 0.000 1.238 124 Y CB 0.722 39.310 38.460 0.214 0.000 1.287 124 Y HN 0.429 nan 8.280 nan 0.000 0.524 125 I N 0.680 121.448 120.570 0.329 0.000 2.882 125 I HA 0.254 4.424 4.170 0.001 0.000 0.298 125 I C -2.025 174.427 176.117 0.559 0.000 1.462 125 I CA -0.678 60.717 61.300 0.158 0.000 1.000 125 I CB 2.223 40.140 38.000 -0.139 0.000 1.340 125 I HN 0.336 nan 8.210 nan 0.000 0.462 126 E N 4.753 125.258 120.200 0.508 0.000 2.390 126 E HA 0.349 4.699 4.350 0.001 0.000 0.277 126 E C -2.014 174.809 176.600 0.372 0.000 0.939 126 E CA -0.745 56.017 56.400 0.602 0.000 0.769 126 E CB 2.415 32.443 29.700 0.546 0.000 1.251 126 E HN 0.341 nan 8.360 nan 0.000 0.450 127 F N 2.743 122.614 119.950 -0.133 0.000 2.410 127 F HA 0.376 4.904 4.527 0.001 0.000 0.349 127 F C -0.395 175.245 175.800 -0.266 0.000 1.117 127 F CA -0.825 56.745 58.000 -0.716 0.000 1.104 127 F CB 1.225 39.404 39.000 -1.369 0.000 1.122 127 F HN 0.522 nan 8.300 nan 0.000 0.483 128 N N 6.309 124.425 118.700 -0.974 0.000 2.546 128 N HA 0.083 4.824 4.740 0.001 0.000 0.238 128 N C 0.584 175.500 175.510 -0.991 0.000 0.984 128 N CA -0.273 52.382 53.050 -0.658 0.000 0.935 128 N CB 0.996 39.265 38.487 -0.362 0.000 1.122 128 N HN 0.866 nan 8.380 nan 0.000 0.510 129 K N 1.956 121.932 120.400 -0.707 0.000 2.442 129 K HA -0.073 4.248 4.320 0.001 0.000 0.198 129 K C 0.996 177.470 176.600 -0.211 0.000 1.042 129 K CA 0.925 56.962 56.287 -0.417 0.000 0.958 129 K CB 0.306 32.825 32.500 0.031 0.000 0.766 129 K HN 0.494 nan 8.250 nan 0.000 0.474 130 E N 1.190 121.273 120.200 -0.196 0.000 2.230 130 E HA -0.043 4.307 4.350 0.001 0.000 0.192 130 E C 1.787 178.319 176.600 -0.113 0.000 0.987 130 E CA 0.291 56.626 56.400 -0.109 0.000 0.841 130 E CB 0.047 29.702 29.700 -0.076 0.000 0.783 130 E HN 0.408 nan 8.360 nan 0.000 0.481 131 I N 1.716 122.182 120.570 -0.174 0.000 2.133 131 I HA -0.070 4.100 4.170 0.001 0.000 0.238 131 I C -0.977 175.085 176.117 -0.090 0.000 1.074 131 I CA 0.385 61.606 61.300 -0.133 0.000 1.342 131 I CB -0.966 36.935 38.000 -0.166 0.000 1.053 131 I HN 0.152 nan 8.210 nan 0.000 0.404 132 P HA 0.586 nan 4.420 nan 0.000 0.299 132 P C -1.201 175.976 177.300 -0.205 0.000 1.323 132 P CA -0.102 62.863 63.100 -0.225 0.000 0.896 132 P CB 2.615 34.279 31.700 -0.058 0.000 1.081 133 A N 1.674 124.214 122.820 -0.468 0.000 2.515 133 A HA 0.542 4.862 4.320 0.001 0.000 0.292 133 A C -2.053 175.331 177.584 -0.333 0.000 1.065 133 A CA -0.885 51.036 52.037 -0.194 0.000 0.641 133 A CB 0.252 19.219 19.000 -0.056 0.000 1.306 133 A HN 0.436 nan 8.150 nan 0.000 0.441 134 W N -0.023 121.323 121.300 0.075 0.000 2.303 134 W HA 0.550 5.211 4.660 0.001 0.000 0.334 134 W C -0.178 176.259 176.519 -0.138 0.000 1.197 134 W CA -0.110 57.264 57.345 0.048 0.000 1.262 134 W CB 1.561 31.074 29.460 0.087 0.000 1.153 134 W HN 0.407 nan 8.180 nan 0.000 0.596 135 V N 5.090 125.001 119.914 -0.005 0.000 2.376 135 V HA 0.324 4.444 4.120 0.001 0.000 0.287 135 V C -1.897 173.831 176.094 -0.610 0.000 1.015 135 V CA -2.151 59.964 62.300 -0.309 0.000 0.834 135 V CB 1.309 32.904 31.823 -0.380 0.000 1.001 135 V HN 0.277 nan 8.190 nan 0.000 0.428 136 P HA 0.379 nan 4.420 nan 0.000 0.282 136 P C -0.450 176.457 177.300 -0.656 0.000 1.249 136 P CA -0.139 62.610 63.100 -0.585 0.000 0.806 136 P CB 1.516 32.968 31.700 -0.412 0.000 0.984 137 F N -0.651 119.193 119.950 -0.177 0.000 2.740 137 F HA 0.232 4.759 4.527 0.000 0.000 0.304 137 F C 1.017 176.775 175.800 -0.069 0.000 1.098 137 F CA 0.187 58.140 58.000 -0.079 0.000 1.258 137 F CB 0.332 39.320 39.000 -0.020 0.000 1.061 137 F HN 0.204 nan 8.300 nan 0.000 0.598 138 D N 1.695 122.090 120.400 -0.007 0.000 2.350 138 D HA 0.200 4.840 4.640 0.001 0.000 0.245 138 D C -1.945 174.288 176.300 -0.113 0.000 1.036 138 D CA -2.214 51.806 54.000 0.033 0.000 0.848 138 D CB 2.713 43.628 40.800 0.192 0.000 1.307 138 D HN -0.174 nan 8.370 nan 0.000 0.469 139 P HA -0.196 nan 4.420 nan 0.000 0.216 139 P C 1.075 178.124 177.300 -0.418 0.000 1.154 139 P CA 1.371 64.379 63.100 -0.152 0.000 0.865 139 P CB 0.071 31.764 31.700 -0.013 0.000 0.789 140 A N 0.075 122.598 122.820 -0.495 0.000 2.125 140 A HA 0.011 4.331 4.320 0.001 0.000 0.219 140 A C 2.401 179.699 177.584 -0.477 0.000 1.156 140 A CA 1.664 53.245 52.037 -0.761 0.000 0.671 140 A CB -1.289 17.425 19.000 -0.476 0.000 0.794 140 A HN 0.250 nan 8.150 nan 0.000 0.459 141 A N -0.741 121.717 122.820 -0.605 0.000 2.067 141 A HA -0.144 4.177 4.320 0.001 0.000 0.219 141 A C 2.016 179.242 177.584 -0.596 0.000 1.158 141 A CA 1.418 52.906 52.037 -0.914 0.000 0.661 141 A CB -0.399 17.903 19.000 -1.164 0.000 0.801 141 A HN 0.641 nan 8.150 nan 0.000 0.452 142 Q N -0.525 119.003 119.800 -0.453 0.000 2.124 142 Q HA -0.142 4.199 4.340 0.001 0.000 0.202 142 Q C 1.858 177.657 176.000 -0.335 0.000 0.977 142 Q CA 1.358 56.958 55.803 -0.338 0.000 0.850 142 Q CB -0.214 28.368 28.738 -0.260 0.000 0.901 142 Q HN 0.613 nan 8.270 nan 0.000 0.429 143 I N 0.183 120.526 120.570 -0.378 0.000 2.163 143 I HA -0.204 3.966 4.170 0.001 0.000 0.240 143 I C 2.159 178.036 176.117 -0.401 0.000 1.081 143 I CA 1.448 62.551 61.300 -0.328 0.000 1.353 143 I CB -1.543 36.268 38.000 -0.315 0.000 1.054 143 I HN 0.198 nan 8.210 nan 0.000 0.407 144 T N 1.138 115.369 114.554 -0.539 0.000 2.665 144 T HA -0.265 4.086 4.350 0.001 0.000 0.268 144 T C 1.961 176.066 174.700 -0.992 0.000 1.035 144 T CA 1.913 63.493 62.100 -0.866 0.000 1.151 144 T CB -0.236 68.008 68.868 -1.040 0.000 0.862 144 T HN 0.319 nan 8.240 nan 0.000 0.438 145 K N 0.539 120.517 120.400 -0.703 0.000 2.057 145 K HA -0.199 4.121 4.320 0.001 0.000 0.207 145 K C 2.493 178.959 176.600 -0.224 0.000 1.049 145 K CA 1.448 57.475 56.287 -0.433 0.000 0.931 145 K CB -0.138 32.207 32.500 -0.258 0.000 0.714 145 K HN 0.114 nan 8.250 nan 0.000 0.440 146 Q N 1.074 120.744 119.800 -0.217 0.000 2.096 146 Q HA -0.138 4.202 4.340 0.001 0.000 0.204 146 Q C 1.636 177.600 176.000 -0.060 0.000 0.982 146 Q CA 1.932 57.669 55.803 -0.110 0.000 0.850 146 Q CB 0.120 28.785 28.738 -0.121 0.000 0.901 146 Q HN 0.290 nan 8.270 nan 0.000 0.422 147 K N -1.409 118.908 120.400 -0.139 0.000 2.062 147 K HA -0.112 4.208 4.320 0.001 0.000 0.205 147 K C 1.376 178.078 176.600 0.170 0.000 1.051 147 K CA 1.088 57.359 56.287 -0.027 0.000 0.941 147 K CB -0.111 32.320 32.500 -0.115 0.000 0.719 147 K HN 0.305 nan 8.250 nan 0.000 0.440 148 W N 1.611 122.806 121.300 -0.176 0.000 3.077 148 W HA 0.047 4.707 4.660 0.001 0.000 0.245 148 W C 0.359 176.971 176.519 0.154 0.000 1.316 148 W CA 0.272 57.497 57.345 -0.201 0.000 1.537 148 W CB -0.220 28.882 29.460 -0.597 0.000 1.131 148 W HN 0.160 nan 8.180 nan 0.000 0.695 149 E N -1.076 119.361 120.200 0.394 0.000 2.876 149 E HA 0.225 4.576 4.350 0.001 0.000 0.208 149 E C 1.637 178.354 176.600 0.195 0.000 0.981 149 E CA -0.032 56.578 56.400 0.349 0.000 1.174 149 E CB 0.578 30.433 29.700 0.258 0.000 1.047 149 E HN -0.023 nan 8.360 nan 0.000 0.477 150 A N 0.981 123.949 122.820 0.247 0.000 2.121 150 A HA -0.063 4.258 4.320 0.001 0.000 0.218 150 A C 0.779 178.289 177.584 -0.124 0.000 1.154 150 A CA 1.011 53.099 52.037 0.084 0.000 0.679 150 A CB 0.213 19.309 19.000 0.160 0.000 0.795 150 A HN 0.013 nan 8.150 nan 0.000 0.458 151 E N -1.746 118.172 120.200 -0.470 0.000 2.272 151 E HA 0.320 4.671 4.350 0.001 0.000 0.269 151 E C -2.306 174.004 176.600 -0.483 0.000 0.877 151 E CA -2.199 53.820 56.400 -0.636 0.000 0.755 151 E CB 1.409 30.452 29.700 -1.095 0.000 1.192 151 E HN -0.117 nan 8.360 nan 0.000 0.422 152 P HA -0.188 nan 4.420 nan 0.000 0.216 152 P C 1.419 178.674 177.300 -0.076 0.000 1.150 152 P CA 1.199 64.233 63.100 -0.110 0.000 0.843 152 P CB 0.199 31.855 31.700 -0.074 0.000 0.787 153 V N -2.957 116.879 119.914 -0.131 0.000 2.287 153 V HA -0.322 3.798 4.120 0.001 0.000 0.248 153 V C 2.083 178.267 176.094 0.149 0.000 1.053 153 V CA 1.760 64.060 62.300 0.001 0.000 1.027 153 V CB -2.140 29.699 31.823 0.026 0.000 0.646 153 V HN -0.013 nan 8.190 nan 0.000 0.447 154 Y N 2.021 122.352 120.300 0.053 0.000 1.967 154 Y HA -0.316 4.235 4.550 0.000 0.000 0.260 154 Y C 2.934 178.885 175.900 0.085 0.000 1.181 154 Y CA 1.888 60.026 58.100 0.062 0.000 1.097 154 Y CB -1.901 36.613 38.460 0.089 0.000 0.934 154 Y HN 0.331 nan 8.280 nan 0.000 0.492 155 V N -1.138 118.968 119.914 0.319 0.000 2.332 155 V HA -0.304 3.816 4.120 0.001 0.000 0.248 155 V C 1.961 178.181 176.094 0.209 0.000 1.055 155 V CA 2.133 64.601 62.300 0.279 0.000 1.038 155 V CB -1.141 30.867 31.823 0.308 0.000 0.651 155 V HN 0.471 nan 8.190 nan 0.000 0.450 156 Q N 0.160 120.059 119.800 0.165 0.000 2.112 156 Q HA -0.226 4.115 4.340 0.001 0.000 0.206 156 Q C 2.547 178.620 176.000 0.122 0.000 0.987 156 Q CA 2.350 58.230 55.803 0.128 0.000 0.858 156 Q CB -0.291 28.501 28.738 0.089 0.000 0.905 156 Q HN 0.645 nan 8.270 nan 0.000 0.420 157 R N 0.037 120.611 120.500 0.123 0.000 2.073 157 R HA -0.105 4.235 4.340 0.001 0.000 0.234 157 R C 2.339 178.699 176.300 0.101 0.000 1.134 157 R CA 1.158 57.322 56.100 0.106 0.000 0.952 157 R CB -0.367 29.997 30.300 0.106 0.000 0.850 157 R HN 0.231 nan 8.270 nan 0.000 0.433 158 A N 1.398 124.221 122.820 0.005 0.000 1.902 158 A HA -0.231 4.089 4.320 0.001 0.000 0.217 158 A C 2.052 179.607 177.584 -0.049 0.000 1.181 158 A CA 1.609 53.539 52.037 -0.179 0.000 0.623 158 A CB -0.418 17.941 19.000 -1.069 0.000 0.818 158 A HN 0.245 nan 8.150 nan 0.000 0.443 159 K N -0.349 120.127 120.400 0.126 0.000 2.057 159 K HA -0.072 4.248 4.320 0.001 0.000 0.207 159 K C 2.093 178.804 176.600 0.184 0.000 1.049 159 K CA 1.197 57.678 56.287 0.323 0.000 0.931 159 K CB -0.318 32.360 32.500 0.296 0.000 0.714 159 K HN 0.362 nan 8.250 nan 0.000 0.440 160 A N 0.279 123.180 122.820 0.135 0.000 1.969 160 A HA -0.178 4.142 4.320 0.001 0.000 0.218 160 A C 1.983 179.607 177.584 0.066 0.000 1.169 160 A CA 1.198 53.286 52.037 0.085 0.000 0.635 160 A CB -0.733 18.311 19.000 0.075 0.000 0.810 160 A HN 0.591 nan 8.150 nan 0.000 0.445 161 Y N 0.512 120.815 120.300 0.005 0.000 2.163 161 Y HA -0.116 4.434 4.550 0.000 0.000 0.288 161 Y C 1.877 177.737 175.900 -0.068 0.000 1.136 161 Y CA 1.889 59.953 58.100 -0.061 0.000 1.147 161 Y CB -0.255 38.136 38.460 -0.114 0.000 0.987 161 Y HN 0.203 nan 8.280 nan 0.000 0.509 162 L N -0.273 120.891 121.223 -0.098 0.000 2.131 162 L HA -0.103 4.238 4.340 0.001 0.000 0.206 162 L C 2.045 178.839 176.870 -0.127 0.000 1.087 162 L CA 1.433 56.182 54.840 -0.152 0.000 0.767 162 L CB -0.409 41.739 42.059 0.148 0.000 0.917 162 L HN 0.243 nan 8.230 nan 0.000 0.441 163 E N -0.497 119.679 120.200 -0.041 0.000 2.385 163 E HA -0.062 4.288 4.350 0.001 0.000 0.194 163 E C 1.241 177.800 176.600 -0.069 0.000 1.013 163 E CA 0.496 56.876 56.400 -0.034 0.000 0.866 163 E CB 0.426 30.138 29.700 0.019 0.000 0.832 163 E HN 0.570 nan 8.360 nan 0.000 0.500 164 E N 0.290 120.429 120.200 -0.102 0.000 3.100 164 E HA 0.034 4.384 4.350 0.001 0.000 0.191 164 E C 1.637 178.144 176.600 -0.155 0.000 1.097 164 E CA -0.123 56.217 56.400 -0.100 0.000 1.339 164 E CB 0.107 29.775 29.700 -0.053 0.000 1.330 164 E HN -0.000 nan 8.360 nan 0.000 0.511 165 E N 1.111 121.200 120.200 -0.185 0.000 2.038 165 E HA -0.213 4.137 4.350 0.001 0.000 0.195 165 E C 2.150 178.556 176.600 -0.323 0.000 1.000 165 E CA 1.427 57.701 56.400 -0.211 0.000 0.803 165 E CB -0.253 29.370 29.700 -0.129 0.000 0.750 165 E HN 0.167 nan 8.360 nan 0.000 0.448 166 C N 1.106 120.061 119.300 -0.576 0.000 2.388 166 C HA -0.100 4.361 4.460 0.001 0.000 0.277 166 C C -0.432 174.382 174.990 -0.294 0.000 1.210 166 C CA 1.364 60.072 59.018 -0.516 0.000 1.743 166 C CB -1.194 26.113 27.740 -0.722 0.000 2.047 166 C HN 0.382 nan 8.230 nan 0.000 0.458 167 P HA -0.040 nan 4.420 nan 0.000 0.222 167 P C 1.190 178.395 177.300 -0.159 0.000 1.147 167 P CA 2.423 65.426 63.100 -0.161 0.000 0.790 167 P CB -0.201 31.428 31.700 -0.119 0.000 0.780 168 A N 0.012 122.725 122.820 -0.178 0.000 1.897 168 A HA -0.079 4.242 4.320 0.001 0.000 0.215 168 A C 2.332 179.777 177.584 -0.231 0.000 1.181 168 A CA 1.985 53.924 52.037 -0.163 0.000 0.620 168 A CB -1.759 17.157 19.000 -0.140 0.000 0.821 168 A HN 0.148 nan 8.150 nan 0.000 0.443 169 T N 0.393 114.762 114.554 -0.309 0.000 2.746 169 T HA -0.152 4.198 4.350 0.001 0.000 0.267 169 T C 1.843 176.144 174.700 -0.664 0.000 1.039 169 T CA 1.584 63.362 62.100 -0.536 0.000 1.142 169 T CB -0.392 68.183 68.868 -0.489 0.000 0.866 169 T HN 0.313 nan 8.240 nan 0.000 0.444 170 L N 1.353 122.352 121.223 -0.374 0.000 2.017 170 L HA -0.028 4.313 4.340 0.001 0.000 0.208 170 L C 2.416 179.192 176.870 -0.156 0.000 1.073 170 L CA 1.717 56.422 54.840 -0.225 0.000 0.745 170 L CB -0.517 41.477 42.059 -0.108 0.000 0.894 170 L HN 0.077 nan 8.230 nan 0.000 0.432 171 R N -0.412 120.000 120.500 -0.147 0.000 2.081 171 R HA -0.186 4.154 4.340 0.001 0.000 0.235 171 R C 2.370 178.634 176.300 -0.059 0.000 1.131 171 R CA 1.623 57.664 56.100 -0.098 0.000 0.960 171 R CB -0.430 29.820 30.300 -0.083 0.000 0.856 171 R HN 0.400 nan 8.270 nan 0.000 0.436 172 K N 0.196 120.537 120.400 -0.099 0.000 2.032 172 K HA -0.210 4.110 4.320 0.001 0.000 0.209 172 K C 1.833 178.542 176.600 0.182 0.000 1.048 172 K CA 1.623 57.911 56.287 0.001 0.000 0.927 172 K CB -0.147 32.279 32.500 -0.124 0.000 0.712 172 K HN 0.105 nan 8.250 nan 0.000 0.441 173 Y N 1.269 121.537 120.300 -0.054 0.000 2.224 173 Y HA -0.146 4.404 4.550 0.001 0.000 0.289 173 Y C 2.132 178.059 175.900 0.046 0.000 1.146 173 Y CA 0.682 58.751 58.100 -0.053 0.000 1.182 173 Y CB -0.661 37.661 38.460 -0.229 0.000 0.983 173 Y HN 0.063 nan 8.280 nan 0.000 0.524 174 L N -0.305 120.991 121.223 0.122 0.000 2.131 174 L HA -0.235 4.106 4.340 0.001 0.000 0.210 174 L C 2.320 179.211 176.870 0.036 0.000 1.092 174 L CA 1.343 56.176 54.840 -0.012 0.000 0.759 174 L CB -0.534 41.387 42.059 -0.229 0.000 0.903 174 L HN 0.161 nan 8.230 nan 0.000 0.435 175 K N -0.422 120.035 120.400 0.096 0.000 2.097 175 K HA -0.176 4.144 4.320 0.001 0.000 0.206 175 K C 1.621 178.227 176.600 0.009 0.000 1.049 175 K CA 1.499 57.807 56.287 0.036 0.000 0.933 175 K CB -0.068 32.454 32.500 0.037 0.000 0.717 175 K HN 0.259 nan 8.250 nan 0.000 0.442 176 Y N -0.569 119.760 120.300 0.048 0.000 2.457 176 Y HA 0.112 4.663 4.550 0.001 0.000 0.263 176 Y C 1.319 177.254 175.900 0.058 0.000 1.164 176 Y CA 0.077 58.211 58.100 0.056 0.000 1.274 176 Y CB 0.815 39.326 38.460 0.085 0.000 1.097 176 Y HN -0.119 nan 8.280 nan 0.000 0.523 177 S N -1.178 114.645 115.700 0.206 0.000 2.650 177 S HA 0.088 4.559 4.470 0.001 0.000 0.240 177 S C 1.524 176.156 174.600 0.054 0.000 1.007 177 S CA -0.326 57.960 58.200 0.142 0.000 0.984 177 S CB 0.258 63.653 63.200 0.325 0.000 0.910 177 S HN 0.302 nan 8.310 nan 0.000 0.509 178 K N 2.478 122.895 120.400 0.029 0.000 2.020 178 K HA -0.060 4.260 4.320 0.001 0.000 0.212 178 K C 1.077 177.681 176.600 0.007 0.000 1.050 178 K CA 1.246 57.545 56.287 0.021 0.000 0.929 178 K CB -0.187 32.313 32.500 -0.001 0.000 0.714 178 K HN 0.196 nan 8.250 nan 0.000 0.443 179 N N 0.614 119.296 118.700 -0.031 0.000 2.635 179 N HA -0.059 4.681 4.740 0.001 0.000 0.191 179 N C 1.250 176.685 175.510 -0.126 0.000 1.155 179 N CA 0.915 53.928 53.050 -0.061 0.000 0.927 179 N CB 0.110 38.555 38.487 -0.070 0.000 0.976 179 N HN 0.332 nan 8.380 nan 0.000 0.448 180 I N -1.187 119.296 120.570 -0.144 0.000 3.739 180 I HA 0.018 4.188 4.170 0.001 0.000 0.272 180 I C 1.524 177.531 176.117 -0.184 0.000 1.167 180 I CA 0.122 61.252 61.300 -0.283 0.000 1.386 180 I CB 0.107 37.781 38.000 -0.544 0.000 1.490 180 I HN -0.090 nan 8.210 nan 0.000 0.452 181 L N 0.811 122.060 121.223 0.043 0.000 2.341 181 L HA 0.010 4.350 4.340 0.001 0.000 0.214 181 L C 0.971 178.048 176.870 0.345 0.000 1.115 181 L CA 0.817 55.813 54.840 0.261 0.000 0.820 181 L CB -0.237 42.077 42.059 0.425 0.000 0.944 181 L HN 0.225 nan 8.230 nan 0.000 0.452 182 D N 0.079 120.619 120.400 0.235 0.000 2.340 182 D HA 0.077 4.717 4.640 0.001 0.000 0.217 182 D C 0.657 177.077 176.300 0.200 0.000 1.081 182 D CA 0.032 54.171 54.000 0.231 0.000 0.842 182 D CB 0.274 41.180 40.800 0.178 0.000 0.934 182 D HN 0.190 nan 8.370 nan 0.000 0.511 183 R N 0.629 121.247 120.500 0.197 0.000 2.784 183 R HA 0.115 4.456 4.340 0.001 0.000 0.266 183 R C 0.754 177.235 176.300 0.302 0.000 1.044 183 R CA 0.470 56.684 56.100 0.191 0.000 1.151 183 R CB 0.494 30.855 30.300 0.102 0.000 1.037 183 R HN -0.139 nan 8.270 nan 0.000 0.478 184 Q N 1.450 121.391 119.800 0.235 0.000 2.632 184 Q HA 0.113 4.453 4.340 0.001 0.000 0.352 184 Q C -1.375 174.771 176.000 0.244 0.000 0.821 184 Q CA -0.214 55.742 55.803 0.254 0.000 1.060 184 Q CB 0.960 29.793 28.738 0.158 0.000 1.429 184 Q HN 0.545 nan 8.270 nan 0.000 0.391 185 D N 3.606 124.160 120.400 0.256 0.000 2.389 185 D HA 0.072 4.713 4.640 0.001 0.000 0.263 185 D C -2.043 174.339 176.300 0.137 0.000 1.255 185 D CA -0.980 53.121 54.000 0.168 0.000 0.914 185 D CB 0.743 41.633 40.800 0.150 0.000 1.116 185 D HN 0.145 nan 8.370 nan 0.000 0.502 186 P HA 0.110 nan 4.420 nan 0.000 0.268 186 P C -2.553 174.702 177.300 -0.074 0.000 1.205 186 P CA -1.234 61.864 63.100 -0.003 0.000 0.771 186 P CB 0.223 31.930 31.700 0.012 0.000 0.858 187 P HA 0.097 nan 4.420 nan 0.000 0.276 187 P C -0.461 176.727 177.300 -0.187 0.000 1.230 187 P CA 0.045 63.049 63.100 -0.161 0.000 0.776 187 P CB 0.589 32.029 31.700 -0.433 0.000 0.888 188 S N 1.607 117.113 115.700 -0.323 0.000 2.508 188 S HA 0.424 4.895 4.470 0.001 0.000 0.284 188 S C 0.331 174.801 174.600 -0.217 0.000 1.192 188 S CA -0.626 57.324 58.200 -0.417 0.000 1.070 188 S CB 1.031 63.699 63.200 -0.886 0.000 1.004 188 S HN 0.496 nan 8.310 nan 0.000 0.493 189 V N 1.767 121.692 119.914 0.019 0.000 2.919 189 V HA 0.942 5.062 4.120 0.001 0.000 0.316 189 V C -1.088 175.150 176.094 0.240 0.000 1.077 189 V CA -0.569 61.827 62.300 0.159 0.000 0.977 189 V CB 1.913 33.750 31.823 0.024 0.000 1.039 189 V HN 0.560 nan 8.190 nan 0.000 0.441 190 V N 3.944 123.989 119.914 0.219 0.000 2.653 190 V HA 0.387 4.507 4.120 0.001 0.000 0.298 190 V C -0.415 175.759 176.094 0.133 0.000 1.097 190 V CA -0.411 61.991 62.300 0.170 0.000 0.908 190 V CB 1.710 33.618 31.823 0.142 0.000 1.024 190 V HN 0.873 nan 8.190 nan 0.000 0.435 191 V N 3.942 123.950 119.914 0.158 0.000 2.465 191 V HA 0.737 4.857 4.120 0.001 0.000 0.279 191 V C 0.320 176.568 176.094 0.258 0.000 1.045 191 V CA 0.226 62.664 62.300 0.229 0.000 0.938 191 V CB 1.832 33.853 31.823 0.330 0.000 0.986 191 V HN 0.962 nan 8.190 nan 0.000 0.467 192 T N 3.116 117.791 114.554 0.202 0.000 2.868 192 T HA 0.655 5.006 4.350 0.001 0.000 0.306 192 T C -0.765 173.924 174.700 -0.018 0.000 1.224 192 T CA -0.204 61.976 62.100 0.133 0.000 1.012 192 T CB 1.805 70.727 68.868 0.090 0.000 1.221 192 T HN 0.916 nan 8.240 nan 0.000 0.499 193 S N 2.428 118.106 115.700 -0.037 0.000 2.570 193 S HA 0.765 5.236 4.470 0.001 0.000 0.286 193 S C -1.407 173.165 174.600 -0.047 0.000 1.099 193 S CA -0.736 57.348 58.200 -0.193 0.000 0.913 193 S CB 1.901 64.847 63.200 -0.422 0.000 1.085 193 S HN 0.834 nan 8.310 nan 0.000 0.480 194 H N 0.664 119.647 119.070 -0.145 0.000 2.954 194 H HA 0.500 5.056 4.556 0.001 0.000 0.361 194 H C -1.725 173.547 175.328 -0.094 0.000 1.122 194 H CA -0.234 55.763 56.048 -0.085 0.000 1.217 194 H CB 2.272 31.989 29.762 -0.075 0.000 1.776 194 H HN 0.743 nan 8.280 nan 0.000 0.533 195 Q N 2.683 122.575 119.800 0.153 0.000 2.368 195 Q HA 0.591 4.931 4.340 0.001 0.000 0.263 195 Q C -1.330 174.798 176.000 0.212 0.000 1.009 195 Q CA -0.681 55.193 55.803 0.118 0.000 0.818 195 Q CB 1.101 29.848 28.738 0.016 0.000 1.239 195 Q HN 0.672 nan 8.270 nan 0.000 0.464 196 A N 6.236 129.132 122.820 0.128 0.000 2.354 196 A HA 0.495 4.816 4.320 0.001 0.000 0.281 196 A C -2.126 175.481 177.584 0.038 0.000 1.174 196 A CA -1.430 50.647 52.037 0.066 0.000 0.828 196 A CB -0.159 18.833 19.000 -0.013 0.000 1.099 196 A HN 0.718 nan 8.150 nan 0.000 0.516 197 P HA 0.048 nan 4.420 nan 0.000 0.250 197 P C 0.945 178.250 177.300 0.009 0.000 1.161 197 P CA 1.768 64.881 63.100 0.022 0.000 0.863 197 P CB 0.113 31.825 31.700 0.021 0.000 0.827 198 G N 2.844 111.647 108.800 0.006 0.000 2.259 198 G HA2 -0.163 3.798 3.960 0.001 0.000 0.217 198 G HA3 -0.163 3.798 3.960 0.001 0.000 0.217 198 G C -0.024 174.873 174.900 -0.005 0.000 1.001 198 G CA -0.324 44.776 45.100 -0.000 0.000 0.627 198 G HN 0.528 nan 8.290 nan 0.000 0.501 199 E N 0.490 120.686 120.200 -0.007 0.000 2.285 199 E HA 0.605 4.956 4.350 0.001 0.000 0.254 199 E C 0.067 176.655 176.600 -0.020 0.000 1.011 199 E CA -0.939 55.452 56.400 -0.016 0.000 0.873 199 E CB 1.164 30.849 29.700 -0.024 0.000 1.229 199 E HN 0.253 nan 8.360 nan 0.000 0.422 200 K N 0.903 121.282 120.400 -0.035 0.000 2.149 200 K HA 0.117 4.437 4.320 0.001 0.000 0.245 200 K C 0.089 176.649 176.600 -0.068 0.000 1.024 200 K CA -0.243 56.015 56.287 -0.049 0.000 0.899 200 K CB 0.430 32.891 32.500 -0.065 0.000 1.038 200 K HN 0.246 nan 8.250 nan 0.000 0.496 201 K N 1.757 122.099 120.400 -0.096 0.000 2.249 201 K HA 0.101 4.421 4.320 0.001 0.000 0.280 201 K C -0.927 175.526 176.600 -0.245 0.000 1.033 201 K CA -0.103 56.100 56.287 -0.140 0.000 0.946 201 K CB 0.630 33.042 32.500 -0.146 0.000 1.005 201 K HN 0.337 nan 8.250 nan 0.000 0.469 202 K N 4.366 124.616 120.400 -0.250 0.000 2.324 202 K HA 0.404 4.724 4.320 0.001 0.000 0.253 202 K C -0.933 175.416 176.600 -0.420 0.000 0.932 202 K CA -0.680 55.417 56.287 -0.317 0.000 0.799 202 K CB 1.658 34.048 32.500 -0.183 0.000 1.154 202 K HN 0.438 nan 8.250 nan 0.000 0.425 203 L N 2.787 123.650 121.223 -0.601 0.000 2.296 203 L HA 0.455 4.795 4.340 0.001 0.000 0.286 203 L C -0.277 176.509 176.870 -0.141 0.000 1.023 203 L CA -0.734 53.725 54.840 -0.635 0.000 0.812 203 L CB 1.326 42.595 42.059 -1.317 0.000 1.223 203 L HN 0.492 nan 8.230 nan 0.000 0.421 204 K N 3.245 123.722 120.400 0.128 0.000 2.367 204 K HA 0.333 4.653 4.320 0.001 0.000 0.263 204 K C -1.218 175.606 176.600 0.372 0.000 1.000 204 K CA -0.457 56.007 56.287 0.296 0.000 0.891 204 K CB 1.595 34.170 32.500 0.125 0.000 1.117 204 K HN 0.670 nan 8.250 nan 0.000 0.443 205 c N 6.360 125.192 118.600 0.387 0.000 2.325 205 c HA 0.518 5.088 4.570 0.001 0.000 0.347 205 c C -0.662 173.514 174.090 0.144 0.000 1.263 205 c CA -0.796 55.558 56.329 0.041 0.000 1.806 205 c CB -0.610 41.602 42.510 -0.497 0.000 2.405 205 c HN 0.806 nan 8.230 nan 0.000 0.537 206 L N 6.759 128.075 121.223 0.156 0.000 2.325 206 L HA 0.767 5.107 4.340 0.001 0.000 0.281 206 L C -0.003 177.056 176.870 0.314 0.000 1.004 206 L CA 0.008 55.004 54.840 0.259 0.000 0.823 206 L CB 1.410 43.576 42.059 0.178 0.000 1.236 206 L HN 0.808 nan 8.230 nan 0.000 0.415 207 A N 4.902 127.931 122.820 0.350 0.000 2.276 207 A HA 0.739 5.059 4.320 0.001 0.000 0.316 207 A C -1.419 176.565 177.584 0.667 0.000 1.229 207 A CA -0.315 51.913 52.037 0.319 0.000 0.851 207 A CB 0.375 19.367 19.000 -0.012 0.000 1.165 207 A HN 0.800 nan 8.150 nan 0.000 0.513 208 Y N -1.334 119.198 120.300 0.387 0.000 2.689 208 Y HA 0.641 5.191 4.550 0.001 0.000 0.333 208 Y C -0.217 175.874 175.900 0.319 0.000 1.190 208 Y CA -1.576 56.757 58.100 0.388 0.000 1.063 208 Y CB 0.635 39.230 38.460 0.224 0.000 1.294 208 Y HN 0.605 nan 8.280 nan 0.000 0.466 209 D N -0.183 120.347 120.400 0.217 0.000 3.012 209 D HA -0.224 4.417 4.640 0.001 0.000 0.222 209 D C -0.737 175.613 176.300 0.084 0.000 1.167 209 D CA 1.696 55.736 54.000 0.066 0.000 0.854 209 D CB -1.565 39.199 40.800 -0.059 0.000 1.107 209 D HN 0.610 nan 8.370 nan 0.000 0.421 210 F N -1.101 118.883 119.950 0.057 0.000 2.483 210 F HA 0.748 5.275 4.527 0.001 0.000 0.329 210 F C -0.517 175.428 175.800 0.242 0.000 1.064 210 F CA -1.326 56.674 58.000 -0.000 0.000 0.986 210 F CB 1.413 40.248 39.000 -0.276 0.000 1.218 210 F HN -0.103 nan 8.300 nan 0.000 0.484 211 Y N 1.544 122.002 120.300 0.263 0.000 2.474 211 Y HA 0.475 5.025 4.550 0.001 0.000 0.326 211 Y C -3.038 173.111 175.900 0.415 0.000 1.160 211 Y CA -2.329 55.961 58.100 0.316 0.000 1.056 211 Y CB 2.323 40.906 38.460 0.205 0.000 1.330 211 Y HN 0.458 nan 8.280 nan 0.000 0.447 212 P HA 0.183 nan 4.420 nan 0.000 0.273 212 P C 0.445 177.563 177.300 -0.304 0.000 1.250 212 P CA 0.748 63.407 63.100 -0.735 0.000 0.793 212 P CB 0.846 32.245 31.700 -0.501 0.000 1.011 213 G N 0.203 108.477 108.800 -0.877 0.000 2.422 213 G HA2 -0.194 3.767 3.960 0.001 0.000 0.218 213 G HA3 -0.194 3.767 3.960 0.001 0.000 0.218 213 G C 0.558 175.235 174.900 -0.371 0.000 1.146 213 G CA 0.512 44.774 45.100 -1.396 0.000 0.769 213 G HN 0.424 nan 8.290 nan 0.000 0.547 214 K N 0.581 120.827 120.400 -0.257 0.000 2.437 214 K HA 0.282 4.602 4.320 0.001 0.000 0.277 214 K C -0.611 175.973 176.600 -0.027 0.000 1.073 214 K CA 0.206 56.413 56.287 -0.133 0.000 1.105 214 K CB -0.305 32.102 32.500 -0.155 0.000 0.881 214 K HN 0.228 nan 8.250 nan 0.000 0.475 215 I N 2.142 122.695 120.570 -0.029 0.000 3.006 215 I HA 0.288 4.458 4.170 0.001 0.000 0.306 215 I C -1.765 174.310 176.117 -0.069 0.000 1.250 215 I CA -0.794 60.471 61.300 -0.058 0.000 0.996 215 I CB 2.092 39.935 38.000 -0.262 0.000 1.261 215 I HN 0.674 nan 8.210 nan 0.000 0.442 216 D N 5.452 125.814 120.400 -0.063 0.000 2.471 216 D HA 0.474 5.114 4.640 0.001 0.000 0.245 216 D C -1.663 174.643 176.300 0.010 0.000 1.116 216 D CA -0.124 53.872 54.000 -0.007 0.000 0.853 216 D CB 1.903 42.719 40.800 0.028 0.000 1.123 216 D HN 0.186 nan 8.370 nan 0.000 0.540 217 V N 5.841 125.768 119.914 0.021 0.000 2.483 217 V HA 0.475 4.595 4.120 0.001 0.000 0.297 217 V C -0.312 175.817 176.094 0.060 0.000 1.027 217 V CA -0.739 61.548 62.300 -0.021 0.000 0.855 217 V CB 1.793 33.574 31.823 -0.070 0.000 0.995 217 V HN 0.691 nan 8.190 nan 0.000 0.424 218 H N 1.578 120.594 119.070 -0.091 0.000 3.064 218 H HA 0.422 4.978 4.556 0.001 0.000 0.352 218 H C -1.953 173.301 175.328 -0.123 0.000 1.260 218 H CA -0.980 55.034 56.048 -0.057 0.000 1.160 218 H CB 0.975 30.727 29.762 -0.016 0.000 1.879 218 H HN 0.537 nan 8.280 nan 0.000 0.544 219 W N 1.455 122.754 121.300 -0.002 0.000 2.166 219 W HA 0.481 5.142 4.660 0.000 0.000 0.364 219 W C 0.121 176.604 176.519 -0.060 0.000 1.344 219 W CA 0.058 57.374 57.345 -0.049 0.000 1.471 219 W CB 1.618 31.111 29.460 0.056 0.000 1.220 219 W HN 0.793 nan 8.180 nan 0.000 0.666 220 T N -0.217 114.517 114.554 0.299 0.000 3.071 220 T HA 0.371 4.721 4.350 0.001 0.000 0.311 220 T C -1.065 173.730 174.700 0.158 0.000 1.042 220 T CA -1.123 61.050 62.100 0.121 0.000 1.028 220 T CB 1.643 70.438 68.868 -0.122 0.000 1.068 220 T HN 0.443 nan 8.240 nan 0.000 0.451 221 R N 3.065 123.582 120.500 0.029 0.000 2.278 221 R HA 0.548 4.888 4.340 0.001 0.000 0.322 221 R C 0.365 176.563 176.300 -0.170 0.000 1.058 221 R CA 0.345 56.289 56.100 -0.261 0.000 0.991 221 R CB 0.054 30.223 30.300 -0.217 0.000 1.140 221 R HN 1.491 nan 8.270 nan 0.000 0.518 222 A N 2.793 125.522 122.820 -0.152 0.000 2.648 222 A HA -0.165 4.155 4.320 0.001 0.000 0.297 222 A C 1.056 178.635 177.584 -0.008 0.000 1.467 222 A CA 1.130 53.126 52.037 -0.069 0.000 0.731 222 A CB -1.998 16.952 19.000 -0.083 0.000 1.085 222 A HN 1.483 nan 8.150 nan 0.000 0.437 223 G N -1.462 107.358 108.800 0.033 0.000 2.175 223 G HA2 -0.243 3.717 3.960 0.001 0.000 0.265 223 G HA3 -0.243 3.717 3.960 0.001 0.000 0.265 223 G C -0.129 174.804 174.900 0.054 0.000 0.979 223 G CA 0.884 46.024 45.100 0.068 0.000 0.663 223 G HN 1.275 nan 8.290 nan 0.000 0.533 224 E N 0.134 120.353 120.200 0.031 0.000 2.113 224 E HA 0.402 4.752 4.350 0.001 0.000 0.273 224 E C 0.324 176.959 176.600 0.057 0.000 0.924 224 E CA -0.739 55.681 56.400 0.033 0.000 0.764 224 E CB 1.943 31.651 29.700 0.014 0.000 1.104 224 E HN 0.351 nan 8.360 nan 0.000 0.406 225 V N 4.704 124.657 119.914 0.065 0.000 2.509 225 V HA -0.077 4.043 4.120 0.001 0.000 0.297 225 V C -0.021 176.132 176.094 0.098 0.000 1.014 225 V CA 0.307 62.669 62.300 0.103 0.000 1.127 225 V CB 0.420 32.252 31.823 0.014 0.000 0.925 225 V HN 0.488 nan 8.190 nan 0.000 0.480 226 Q N 4.236 124.132 119.800 0.159 0.000 2.212 226 Q HA 0.376 4.717 4.340 0.001 0.000 0.238 226 Q C -0.338 175.732 176.000 0.117 0.000 0.955 226 Q CA -0.575 55.310 55.803 0.137 0.000 0.906 226 Q CB 1.337 30.182 28.738 0.178 0.000 1.215 226 Q HN 0.875 nan 8.270 nan 0.000 0.478 227 E N 3.141 123.387 120.200 0.077 0.000 2.152 227 E HA 0.216 4.567 4.350 0.001 0.000 0.285 227 E C -2.216 174.422 176.600 0.064 0.000 1.043 227 E CA -1.856 54.579 56.400 0.058 0.000 0.839 227 E CB 0.473 30.193 29.700 0.032 0.000 1.069 227 E HN 0.201 nan 8.360 nan 0.000 0.399 228 P HA 0.009 nan 4.420 nan 0.000 0.268 228 P C -0.016 177.312 177.300 0.047 0.000 1.205 228 P CA 0.106 63.261 63.100 0.092 0.000 0.771 228 P CB 1.313 33.084 31.700 0.119 0.000 0.858 229 E N 1.532 121.750 120.200 0.029 0.000 2.086 229 E HA -0.044 4.306 4.350 0.001 0.000 0.190 229 E C 0.146 176.765 176.600 0.033 0.000 0.975 229 E CA 0.377 56.784 56.400 0.011 0.000 0.813 229 E CB 0.113 29.800 29.700 -0.022 0.000 0.768 229 E HN 0.301 nan 8.360 nan 0.000 0.457 230 L N -0.138 121.124 121.223 0.065 0.000 2.277 230 L HA 0.551 4.891 4.340 0.001 0.000 0.254 230 L C -1.389 175.544 176.870 0.104 0.000 1.044 230 L CA -0.845 54.051 54.840 0.092 0.000 0.842 230 L CB 2.125 44.262 42.059 0.129 0.000 1.422 230 L HN 0.042 nan 8.230 nan 0.000 0.422 231 R N 0.640 121.185 120.500 0.075 0.000 2.907 231 R HA 0.599 4.940 4.340 0.001 0.000 0.246 231 R C -1.786 174.343 176.300 -0.286 0.000 1.082 231 R CA -0.004 56.045 56.100 -0.086 0.000 1.003 231 R CB 1.197 31.453 30.300 -0.073 0.000 1.261 231 R HN 0.981 nan 8.270 nan 0.000 0.474 232 G N 1.663 109.898 108.800 -0.942 0.000 2.623 232 G HA2 0.545 4.506 3.960 0.001 0.000 0.290 232 G HA3 0.545 4.506 3.960 0.001 0.000 0.290 232 G C -1.982 171.774 174.900 -1.906 0.000 1.437 232 G CA -0.348 44.057 45.100 -1.158 0.000 0.798 232 G HN 0.723 nan 8.290 nan 0.000 0.488 233 D N -2.304 117.420 120.400 -1.128 0.000 2.623 233 D HA 0.656 5.296 4.640 0.001 0.000 0.241 233 D C -1.355 174.876 176.300 -0.116 0.000 1.241 233 D CA -0.777 52.853 54.000 -0.617 0.000 0.788 233 D CB 2.148 42.816 40.800 -0.220 0.000 1.413 233 D HN 0.993 nan 8.370 nan 0.000 0.429 234 V N 0.044 120.018 119.914 0.099 0.000 3.178 234 V HA 0.726 4.846 4.120 0.001 0.000 0.302 234 V C -2.099 173.889 176.094 -0.175 0.000 1.262 234 V CA -0.919 61.380 62.300 -0.002 0.000 1.030 234 V CB 1.978 33.790 31.823 -0.018 0.000 1.074 234 V HN 0.830 nan 8.190 nan 0.000 0.438 235 L N 4.855 125.862 121.223 -0.360 0.000 2.325 235 L HA 0.653 4.994 4.340 0.001 0.000 0.281 235 L C -0.863 175.717 176.870 -0.483 0.000 1.004 235 L CA 0.109 54.572 54.840 -0.628 0.000 0.823 235 L CB 1.423 43.083 42.059 -0.664 0.000 1.236 235 L HN 0.738 nan 8.230 nan 0.000 0.415 236 H N 4.200 123.131 119.070 -0.232 0.000 2.741 236 H HA 0.170 4.726 4.556 0.001 0.000 0.282 236 H C 0.437 175.689 175.328 -0.128 0.000 1.122 236 H CA 0.063 56.036 56.048 -0.125 0.000 1.293 236 H CB 0.959 30.672 29.762 -0.081 0.000 1.415 236 H HN 0.784 nan 8.280 nan 0.000 0.472 237 N N 2.975 121.665 118.700 -0.016 0.000 2.166 237 N HA -0.119 4.621 4.740 0.001 0.000 0.186 237 N C 2.236 177.762 175.510 0.026 0.000 1.019 237 N CA 1.282 54.332 53.050 -0.000 0.000 0.856 237 N CB -0.023 38.468 38.487 0.006 0.000 0.993 237 N HN 0.687 nan 8.380 nan 0.000 0.426 238 G N -0.171 108.645 108.800 0.028 0.000 2.462 238 G HA2 -0.274 3.686 3.960 0.001 0.000 0.220 238 G HA3 -0.274 3.686 3.960 0.001 0.000 0.220 238 G C 1.589 176.483 174.900 -0.010 0.000 1.121 238 G CA 0.663 45.771 45.100 0.013 0.000 0.758 238 G HN 0.330 nan 8.290 nan 0.000 0.559 239 N N 0.026 118.719 118.700 -0.012 0.000 2.436 239 N HA 0.054 4.794 4.740 0.001 0.000 0.178 239 N C 1.721 177.180 175.510 -0.085 0.000 1.026 239 N CA 1.280 54.305 53.050 -0.043 0.000 0.880 239 N CB 0.341 38.815 38.487 -0.023 0.000 1.061 239 N HN 0.357 nan 8.380 nan 0.000 0.434 240 G N 0.800 109.553 108.800 -0.079 0.000 2.130 240 G HA2 -0.207 3.753 3.960 0.001 0.000 0.216 240 G HA3 -0.207 3.753 3.960 0.001 0.000 0.216 240 G C -0.023 174.817 174.900 -0.100 0.000 0.999 240 G CA 0.630 45.643 45.100 -0.146 0.000 0.686 240 G HN 0.572 nan 8.290 nan 0.000 0.515 241 T N -2.082 112.435 114.554 -0.061 0.000 2.908 241 T HA 0.757 5.108 4.350 0.001 0.000 0.290 241 T C -0.347 174.236 174.700 -0.195 0.000 1.034 241 T CA -0.952 61.130 62.100 -0.030 0.000 1.010 241 T CB 2.448 71.321 68.868 0.008 0.000 1.068 241 T HN 0.277 nan 8.240 nan 0.000 0.481 242 Y N 0.245 120.314 120.300 -0.385 0.000 2.545 242 Y HA 0.646 5.196 4.550 0.001 0.000 0.324 242 Y C 0.732 176.325 175.900 -0.512 0.000 1.220 242 Y CA -0.820 56.948 58.100 -0.553 0.000 1.290 242 Y CB 1.649 39.547 38.460 -0.936 0.000 1.355 242 Y HN 0.620 nan 8.280 nan 0.000 0.516 243 Q N 0.542 120.414 119.800 0.121 0.000 2.295 243 Q HA 0.482 4.822 4.340 0.001 0.000 0.268 243 Q C -1.637 174.708 176.000 0.576 0.000 1.010 243 Q CA -0.726 55.382 55.803 0.509 0.000 0.856 243 Q CB 2.654 31.720 28.738 0.546 0.000 1.349 243 Q HN 0.567 nan 8.270 nan 0.000 0.412 244 S N 2.128 118.212 115.700 0.639 0.000 2.571 244 S HA 0.805 5.275 4.470 0.001 0.000 0.284 244 S C -1.929 172.856 174.600 0.308 0.000 1.128 244 S CA -0.516 57.836 58.200 0.254 0.000 0.970 244 S CB 0.682 64.011 63.200 0.215 0.000 1.039 244 S HN 0.540 nan 8.310 nan 0.000 0.485 245 W N 2.949 124.329 121.300 0.132 0.000 2.975 245 W HA 0.878 5.539 4.660 0.001 0.000 0.342 245 W C -1.902 174.674 176.519 0.095 0.000 1.168 245 W CA -1.049 56.356 57.345 0.100 0.000 1.141 245 W CB 0.569 30.088 29.460 0.099 0.000 1.445 245 W HN 0.428 nan 8.180 nan 0.000 0.560 246 V N 1.698 121.813 119.914 0.335 0.000 2.888 246 V HA 0.694 4.815 4.120 0.001 0.000 0.309 246 V C -1.144 175.214 176.094 0.441 0.000 1.114 246 V CA -1.129 61.346 62.300 0.292 0.000 0.940 246 V CB 1.672 33.635 31.823 0.233 0.000 1.021 246 V HN 0.576 nan 8.190 nan 0.000 0.426 247 V N 3.857 123.966 119.914 0.324 0.000 2.623 247 V HA 0.649 4.770 4.120 0.001 0.000 0.304 247 V C -0.485 175.619 176.094 0.016 0.000 1.054 247 V CA -0.633 61.785 62.300 0.197 0.000 0.882 247 V CB 2.103 34.009 31.823 0.138 0.000 1.002 247 V HN 0.814 nan 8.190 nan 0.000 0.424 248 V N 1.845 121.617 119.914 -0.236 0.000 2.715 248 V HA 1.026 5.146 4.120 0.001 0.000 0.310 248 V C 0.165 176.024 176.094 -0.391 0.000 1.054 248 V CA -0.830 61.266 62.300 -0.339 0.000 0.928 248 V CB 1.758 33.247 31.823 -0.557 0.000 1.007 248 V HN 1.063 nan 8.190 nan 0.000 0.437 249 A N 2.974 125.632 122.820 -0.270 0.000 2.301 249 A HA 0.801 5.121 4.320 0.001 0.000 0.312 249 A C -0.380 177.042 177.584 -0.271 0.000 1.182 249 A CA -0.593 51.298 52.037 -0.244 0.000 0.826 249 A CB 1.482 20.399 19.000 -0.137 0.000 1.134 249 A HN 1.774 nan 8.150 nan 0.000 0.501 250 V N 4.218 123.954 119.914 -0.296 0.000 2.459 250 V HA 0.535 4.656 4.120 0.001 0.000 0.295 250 V C -2.533 173.512 176.094 -0.082 0.000 1.029 250 V CA -2.357 59.805 62.300 -0.229 0.000 0.874 250 V CB 1.725 33.311 31.823 -0.395 0.000 0.985 250 V HN 0.793 nan 8.190 nan 0.000 0.438 251 P HA 0.115 nan 4.420 nan 0.000 0.264 251 P C -2.064 175.248 177.300 0.020 0.000 1.183 251 P CA -0.785 62.322 63.100 0.013 0.000 0.763 251 P CB 0.133 31.857 31.700 0.039 0.000 0.807 252 P HA -0.183 nan 4.420 nan 0.000 0.229 252 P C 0.785 178.105 177.300 0.033 0.000 1.150 252 P CA 1.449 64.559 63.100 0.017 0.000 0.765 252 P CB 0.318 32.023 31.700 0.009 0.000 0.783 253 Q N -0.976 118.848 119.800 0.039 0.000 2.140 253 Q HA 0.072 4.413 4.340 0.001 0.000 0.227 253 Q C 0.180 176.215 176.000 0.058 0.000 0.798 253 Q CA -0.345 55.484 55.803 0.043 0.000 0.987 253 Q CB 0.433 29.189 28.738 0.030 0.000 1.161 253 Q HN -0.002 nan 8.270 nan 0.000 0.480 254 D N 0.201 120.648 120.400 0.078 0.000 2.424 254 D HA 0.005 4.645 4.640 0.001 0.000 0.244 254 D C 0.089 176.464 176.300 0.126 0.000 1.134 254 D CA 0.748 54.810 54.000 0.103 0.000 0.881 254 D CB 1.635 42.531 40.800 0.160 0.000 1.191 254 D HN 0.116 nan 8.370 nan 0.000 0.445 255 T N 1.672 116.277 114.554 0.085 0.000 2.975 255 T HA 0.270 4.620 4.350 0.001 0.000 0.257 255 T C 0.780 175.513 174.700 0.055 0.000 1.003 255 T CA -0.031 62.117 62.100 0.080 0.000 0.932 255 T CB 0.390 69.285 68.868 0.045 0.000 1.087 255 T HN 0.567 nan 8.240 nan 0.000 0.512 256 A N 3.463 126.281 122.820 -0.004 0.000 2.609 256 A HA 0.291 4.611 4.320 0.001 0.000 0.235 256 A C -2.071 175.439 177.584 -0.124 0.000 1.092 256 A CA -0.433 51.540 52.037 -0.107 0.000 0.780 256 A CB -0.420 18.442 19.000 -0.231 0.000 1.031 256 A HN 0.182 nan 8.150 nan 0.000 0.515 257 P HA 0.341 nan 4.420 nan 0.000 0.293 257 P C -1.551 175.704 177.300 -0.075 0.000 1.313 257 P CA 0.231 63.315 63.100 -0.027 0.000 0.787 257 P CB 0.317 32.024 31.700 0.011 0.000 0.910 258 Y N 1.129 121.575 120.300 0.244 0.000 2.331 258 Y HA 0.366 4.917 4.550 0.001 0.000 0.338 258 Y C 0.633 176.836 175.900 0.504 0.000 0.976 258 Y CA 0.038 58.334 58.100 0.326 0.000 1.137 258 Y CB 1.814 40.409 38.460 0.226 0.000 1.172 258 Y HN 0.291 nan 8.280 nan 0.000 0.478 259 S N 2.186 118.281 115.700 0.660 0.000 2.536 259 S HA 0.400 4.870 4.470 0.001 0.000 0.287 259 S C -1.237 173.541 174.600 0.296 0.000 1.101 259 S CA -0.737 57.758 58.200 0.492 0.000 0.950 259 S CB 1.622 65.038 63.200 0.361 0.000 1.056 259 S HN 0.762 nan 8.310 nan 0.000 0.481 260 c N 3.359 121.907 118.600 -0.087 0.000 2.370 260 c HA 0.603 5.173 4.570 0.001 0.000 0.354 260 c C -0.369 173.692 174.090 -0.048 0.000 1.218 260 c CA -0.263 55.752 56.329 -0.523 0.000 2.154 260 c CB -0.531 41.421 42.510 -0.930 0.000 2.391 260 c HN 0.947 nan 8.230 nan 0.000 0.540 261 H N 2.718 121.474 119.070 -0.523 0.000 2.538 261 H HA 0.643 5.199 4.556 0.001 0.000 0.353 261 H C -1.010 174.096 175.328 -0.370 0.000 1.109 261 H CA -0.871 54.910 56.048 -0.447 0.000 1.192 261 H CB 1.910 31.293 29.762 -0.632 0.000 1.555 261 H HN 0.460 nan 8.280 nan 0.000 0.518 262 V N 2.774 122.615 119.914 -0.122 0.000 2.577 262 V HA 0.129 4.249 4.120 0.001 0.000 0.303 262 V C -0.686 175.365 176.094 -0.072 0.000 1.042 262 V CA -0.739 61.491 62.300 -0.117 0.000 0.872 262 V CB 1.867 33.597 31.823 -0.155 0.000 0.998 262 V HN 0.653 nan 8.190 nan 0.000 0.423 263 Q N 3.711 123.487 119.800 -0.039 0.000 2.340 263 Q HA 0.577 4.918 4.340 0.001 0.000 0.268 263 Q C -1.198 174.800 176.000 -0.003 0.000 1.031 263 Q CA -0.274 55.521 55.803 -0.013 0.000 0.804 263 Q CB 1.355 30.102 28.738 0.015 0.000 1.286 263 Q HN 0.905 nan 8.270 nan 0.000 0.448 264 H N 1.498 120.496 119.070 -0.120 0.000 3.016 264 H HA 0.264 4.820 4.556 0.001 0.000 0.362 264 H C 0.027 175.308 175.328 -0.078 0.000 1.233 264 H CA 0.314 56.282 56.048 -0.133 0.000 1.124 264 H CB 1.992 31.641 29.762 -0.187 0.000 1.850 264 H HN 0.798 nan 8.280 nan 0.000 0.549 265 S N 1.201 116.476 115.700 -0.709 0.000 2.419 265 S HA -0.188 4.282 4.470 0.001 0.000 0.233 265 S C 1.728 176.216 174.600 -0.186 0.000 1.016 265 S CA 1.380 59.339 58.200 -0.401 0.000 0.974 265 S CB -0.413 62.531 63.200 -0.426 0.000 0.786 265 S HN 0.547 nan 8.310 nan 0.000 0.492 266 S N 0.876 116.551 115.700 -0.042 0.000 2.603 266 S HA 0.302 4.773 4.470 0.001 0.000 0.220 266 S C 0.392 175.057 174.600 0.109 0.000 0.967 266 S CA -0.483 57.808 58.200 0.151 0.000 0.920 266 S CB -0.668 62.733 63.200 0.335 0.000 0.773 266 S HN 0.503 nan 8.310 nan 0.000 0.529 267 L N 1.059 122.327 121.223 0.075 0.000 2.295 267 L HA 0.606 4.946 4.340 0.001 0.000 0.285 267 L C 1.349 178.222 176.870 0.004 0.000 1.035 267 L CA -0.491 54.370 54.840 0.035 0.000 0.806 267 L CB 1.351 43.425 42.059 0.025 0.000 1.214 267 L HN 0.162 nan 8.230 nan 0.000 0.426 268 A N 2.828 125.648 122.820 0.001 0.000 2.015 268 A HA -0.026 4.294 4.320 0.001 0.000 0.219 268 A C 0.462 178.038 177.584 -0.013 0.000 1.163 268 A CA 1.184 53.217 52.037 -0.007 0.000 0.646 268 A CB -0.125 18.872 19.000 -0.005 0.000 0.806 268 A HN 0.802 nan 8.150 nan 0.000 0.448 269 Q N -1.801 117.989 119.800 -0.017 0.000 2.472 269 Q HA 0.479 4.820 4.340 0.001 0.000 0.281 269 Q C -3.068 172.912 176.000 -0.033 0.000 0.997 269 Q CA -1.989 53.799 55.803 -0.024 0.000 0.828 269 Q CB 0.722 29.444 28.738 -0.026 0.000 1.443 269 Q HN 0.022 nan 8.270 nan 0.000 0.390 270 P HA 0.053 nan 4.420 nan 0.000 0.270 270 P C -0.980 176.266 177.300 -0.090 0.000 1.221 270 P CA -0.191 62.875 63.100 -0.058 0.000 0.788 270 P CB 0.554 32.222 31.700 -0.053 0.000 0.904 271 L N 0.724 121.879 121.223 -0.113 0.000 2.342 271 L HA 0.472 4.813 4.340 0.001 0.000 0.271 271 L C -0.225 176.529 176.870 -0.193 0.000 1.008 271 L CA -0.673 54.092 54.840 -0.126 0.000 0.818 271 L CB 2.114 44.115 42.059 -0.097 0.000 1.296 271 L HN 0.121 nan 8.230 nan 0.000 0.427 272 V N 2.591 122.399 119.914 -0.176 0.000 2.709 272 V HA 0.660 4.780 4.120 0.001 0.000 0.308 272 V C -0.977 175.076 176.094 -0.068 0.000 1.062 272 V CA -0.712 61.471 62.300 -0.195 0.000 0.901 272 V CB 2.269 33.937 31.823 -0.258 0.000 1.003 272 V HN 0.364 nan 8.190 nan 0.000 0.425 273 V N 5.855 125.760 119.914 -0.016 0.000 2.516 273 V HA 0.340 4.460 4.120 0.001 0.000 0.271 273 V C -2.398 173.766 176.094 0.116 0.000 0.992 273 V CA -1.226 61.091 62.300 0.028 0.000 0.857 273 V CB 1.890 33.712 31.823 -0.001 0.000 1.047 273 V HN 0.742 nan 8.190 nan 0.000 0.455 274 P HA 0.089 nan 4.420 nan 0.000 0.274 274 P C -0.948 176.557 177.300 0.341 0.000 1.231 274 P CA -0.273 62.985 63.100 0.263 0.000 0.790 274 P CB 1.282 33.086 31.700 0.173 0.000 0.951 275 W N 3.053 124.526 121.300 0.288 0.000 2.335 275 W HA 0.214 4.874 4.660 0.001 0.000 0.307 275 W C -0.325 176.295 176.519 0.169 0.000 1.117 275 W CA -0.422 57.076 57.345 0.255 0.000 1.228 275 W CB 0.751 30.410 29.460 0.331 0.000 1.240 275 W HN 0.230 nan 8.180 nan 0.000 0.468 276 E N 5.526 125.378 120.200 -0.580 0.000 1.963 276 E HA 0.316 4.666 4.350 0.001 0.000 0.274 276 E C 0.562 176.513 176.600 -1.082 0.000 1.061 276 E CA -0.131 55.903 56.400 -0.609 0.000 0.847 276 E CB 0.519 30.045 29.700 -0.290 0.000 1.083 276 E HN 0.568 nan 8.360 nan 0.000 0.402 277 A N 0.000 122.042 122.820 -1.297 0.000 2.254 277 A HA 0.000 4.320 4.320 0.001 0.000 0.244 277 A CA 0.000 51.318 52.037 -1.199 0.000 0.836 277 A CB 0.000 18.619 19.000 -0.634 0.000 0.831 277 A HN 0.000 nan 8.150 nan 0.000 0.486