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 3mvs_1_A DATA FIRST_RESID 1 DATA SEQUENCE QVNRLPFFTN HFFDTYLLIS EDTPVGSSVT QLLARDMDND PLVFGVSGEE DATA SEQUENCE ASRFFAVEPD TGVVWLRQPL DRETKSEFTV EFSVSDHQGV ITRKVNIQVG DATA SEQUENCE DVNDNAPTFH NQPYSVRIPE NTPVGTPIFI VNATDPDLGA GGSVLYSFQP DATA SEQUENCE PSPFFAIDSA RGIVTVIQEL DYEVTQAYQL TVNATDQDKT RPLSTLANLA DATA SEQUENCE IIITDMQDMD 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.000 176.000 -0.001 0.000 1.003 1 Q CA 0.000 55.803 55.803 -0.000 0.000 1.022 1 Q CB 0.000 28.739 28.738 0.001 0.000 1.108 2 V N 3.785 123.698 119.914 -0.001 0.000 3.139 2 V HA 0.314 4.430 4.120 -0.006 0.000 0.307 2 V C 0.278 176.372 176.094 -0.001 0.000 1.095 2 V CA 0.058 62.357 62.300 -0.002 0.000 1.160 2 V CB 0.896 32.718 31.823 -0.002 0.000 1.003 2 V HN 0.995 nan 8.190 nan 0.000 0.489 3 N N 3.502 122.200 118.700 -0.003 0.000 2.412 3 N HA 0.133 4.869 4.740 -0.006 0.000 0.254 3 N C -0.561 174.948 175.510 -0.003 0.000 1.232 3 N CA 0.380 53.427 53.050 -0.004 0.000 0.880 3 N CB 0.249 38.732 38.487 -0.007 0.000 1.076 3 N HN 0.690 nan 8.380 nan 0.000 0.458 4 R N 2.054 122.554 120.500 0.000 0.000 2.589 4 R HA 0.488 4.825 4.340 -0.006 0.000 0.293 4 R C -0.411 175.886 176.300 -0.004 0.000 0.963 4 R CA -0.650 55.454 56.100 0.008 0.000 0.905 4 R CB 0.951 31.269 30.300 0.031 0.000 1.144 4 R HN 0.511 nan 8.270 nan 0.000 0.459 5 L N 4.281 125.500 121.223 -0.007 0.000 2.464 5 L HA 0.356 4.692 4.340 -0.006 0.000 0.264 5 L C -1.619 175.229 176.870 -0.037 0.000 1.199 5 L CA -1.687 53.129 54.840 -0.039 0.000 0.818 5 L CB 0.451 42.483 42.059 -0.044 0.000 1.102 5 L HN 0.392 nan 8.230 nan 0.000 0.473 6 P HA 0.140 nan 4.420 nan 0.000 0.272 6 P C -1.202 175.994 177.300 -0.174 0.000 1.240 6 P CA -0.040 62.916 63.100 -0.240 0.000 0.791 6 P CB 0.505 31.974 31.700 -0.385 0.000 0.978 7 F N -1.726 118.072 119.950 -0.253 0.000 2.576 7 F HA 0.636 5.159 4.527 -0.006 0.000 0.313 7 F C -0.716 174.932 175.800 -0.254 0.000 1.078 7 F CA -1.611 56.238 58.000 -0.252 0.000 0.921 7 F CB 0.611 39.533 39.000 -0.128 0.000 1.232 7 F HN -0.004 nan 8.300 nan 0.000 0.459 8 F N 0.791 120.709 119.950 -0.052 0.000 2.410 8 F HA 0.406 4.930 4.527 -0.006 0.000 0.334 8 F C 1.537 177.339 175.800 0.002 0.000 1.134 8 F CA 0.074 57.981 58.000 -0.155 0.000 1.227 8 F CB 1.603 40.215 39.000 -0.647 0.000 1.194 8 F HN 0.761 nan 8.300 nan 0.000 0.571 9 T N -2.975 111.725 114.554 0.244 0.000 3.043 9 T HA 0.181 4.527 4.350 -0.006 0.000 0.272 9 T C 0.272 175.030 174.700 0.098 0.000 0.990 9 T CA -0.430 61.779 62.100 0.182 0.000 0.897 9 T CB -0.421 68.529 68.868 0.136 0.000 1.111 9 T HN 0.399 nan 8.240 nan 0.000 0.529 10 N N 2.278 121.004 118.700 0.044 0.000 2.492 10 N HA 0.023 4.759 4.740 -0.006 0.000 0.262 10 N C 0.656 176.036 175.510 -0.218 0.000 1.202 10 N CA 0.027 52.906 53.050 -0.285 0.000 0.926 10 N CB 1.039 38.837 38.487 -1.148 0.000 1.078 10 N HN 0.270 nan 8.380 nan 0.000 0.454 11 H N 2.896 121.807 119.070 -0.264 0.000 2.422 11 H HA -0.159 4.393 4.556 -0.006 0.000 0.298 11 H C 1.534 176.781 175.328 -0.134 0.000 1.098 11 H CA 1.777 57.742 56.048 -0.138 0.000 1.315 11 H CB -0.082 29.625 29.762 -0.091 0.000 1.382 11 H HN 0.687 nan 8.280 nan 0.000 0.523 12 F N -1.961 117.875 119.950 -0.189 0.000 2.408 12 F HA 0.005 4.529 4.527 -0.006 0.000 0.300 12 F C 1.381 176.968 175.800 -0.354 0.000 1.090 12 F CA 0.157 57.940 58.000 -0.362 0.000 1.427 12 F CB -1.567 37.211 39.000 -0.371 0.000 1.070 12 F HN 0.018 nan 8.300 nan 0.000 0.549 13 F N 1.247 121.121 119.950 -0.126 0.000 2.546 13 F HA -0.051 4.472 4.527 -0.006 0.000 0.298 13 F C 1.530 177.300 175.800 -0.050 0.000 1.120 13 F CA 1.034 59.018 58.000 -0.028 0.000 1.456 13 F CB -0.487 38.465 39.000 -0.079 0.000 1.088 13 F HN 0.026 nan 8.300 nan 0.000 0.572 14 D N -1.735 118.660 120.400 -0.008 0.000 2.380 14 D HA 0.014 4.650 4.640 -0.006 0.000 0.212 14 D C 2.012 178.254 176.300 -0.098 0.000 1.021 14 D CA 1.382 55.349 54.000 -0.056 0.000 0.884 14 D CB -0.125 40.605 40.800 -0.116 0.000 1.001 14 D HN 0.276 nan 8.370 nan 0.000 0.506 15 T N -2.073 112.362 114.554 -0.198 0.000 3.166 15 T HA 0.354 4.700 4.350 -0.006 0.000 0.182 15 T C 0.002 174.722 174.700 0.034 0.000 0.810 15 T CA -0.152 61.866 62.100 -0.136 0.000 1.441 15 T CB 0.294 68.935 68.868 -0.378 0.000 2.201 15 T HN 0.146 nan 8.240 nan 0.000 0.414 16 Y N -0.489 119.759 120.300 -0.086 0.000 2.741 16 Y HA 0.765 5.312 4.550 -0.006 0.000 0.339 16 Y C -2.106 173.721 175.900 -0.122 0.000 1.226 16 Y CA -1.992 56.042 58.100 -0.110 0.000 1.072 16 Y CB 0.929 39.322 38.460 -0.112 0.000 1.331 16 Y HN 0.484 nan 8.280 nan 0.000 0.453 17 L N 3.031 124.206 121.223 -0.081 0.000 2.319 17 L HA 0.645 4.981 4.340 -0.006 0.000 0.281 17 L C -1.582 175.251 176.870 -0.061 0.000 1.005 17 L CA -0.889 53.802 54.840 -0.249 0.000 0.828 17 L CB 1.262 42.932 42.059 -0.648 0.000 1.227 17 L HN 0.757 nan 8.230 nan 0.000 0.415 18 L N 6.818 128.063 121.223 0.036 0.000 2.265 18 L HA 0.610 4.946 4.340 -0.006 0.000 0.288 18 L C -0.946 175.920 176.870 -0.007 0.000 1.058 18 L CA 0.249 55.131 54.840 0.070 0.000 0.809 18 L CB 0.660 42.824 42.059 0.175 0.000 1.179 18 L HN 0.560 nan 8.230 nan 0.000 0.429 19 I N 4.097 124.663 120.570 -0.007 0.000 2.418 19 I HA 0.274 4.440 4.170 -0.006 0.000 0.287 19 I C 0.152 176.295 176.117 0.043 0.000 1.008 19 I CA -0.582 60.732 61.300 0.023 0.000 1.104 19 I CB 1.878 39.917 38.000 0.065 0.000 1.264 19 I HN 0.608 nan 8.210 nan 0.000 0.438 20 S N 4.030 119.756 115.700 0.044 0.000 2.549 20 S HA 0.003 4.469 4.470 -0.006 0.000 0.286 20 S C 1.383 176.018 174.600 0.058 0.000 1.314 20 S CA -0.246 57.980 58.200 0.043 0.000 1.062 20 S CB 0.547 63.769 63.200 0.038 0.000 0.865 20 S HN 0.800 nan 8.310 nan 0.000 0.498 21 E N 2.493 122.723 120.200 0.050 0.000 2.338 21 E HA -0.166 4.181 4.350 -0.006 0.000 0.197 21 E C 0.590 177.223 176.600 0.056 0.000 1.007 21 E CA 1.228 57.663 56.400 0.057 0.000 0.849 21 E CB -0.260 29.467 29.700 0.045 0.000 0.774 21 E HN 0.786 nan 8.360 nan 0.000 0.506 22 D N 0.908 121.336 120.400 0.047 0.000 2.336 22 D HA -0.044 4.592 4.640 -0.006 0.000 0.229 22 D C -0.092 176.239 176.300 0.053 0.000 1.061 22 D CA 0.009 54.035 54.000 0.044 0.000 0.875 22 D CB -0.408 40.412 40.800 0.033 0.000 0.904 22 D HN -0.138 nan 8.370 nan 0.000 0.525 23 T N 3.085 117.680 114.554 0.068 0.000 2.829 23 T HA 0.166 4.512 4.350 -0.006 0.000 0.293 23 T C -2.326 172.426 174.700 0.087 0.000 0.970 23 T CA -0.665 61.484 62.100 0.082 0.000 1.168 23 T CB 0.879 69.812 68.868 0.108 0.000 0.911 23 T HN 0.117 nan 8.240 nan 0.000 0.535 24 P HA 0.170 nan 4.420 nan 0.000 0.271 24 P C -0.244 177.118 177.300 0.104 0.000 1.216 24 P CA -0.544 62.600 63.100 0.074 0.000 0.776 24 P CB 0.412 32.145 31.700 0.055 0.000 0.881 25 V N 2.925 122.899 119.914 0.100 0.000 2.694 25 V HA 0.193 4.309 4.120 -0.006 0.000 0.306 25 V C 1.730 177.914 176.094 0.149 0.000 1.054 25 V CA 2.043 64.425 62.300 0.137 0.000 1.161 25 V CB -0.384 31.500 31.823 0.102 0.000 0.916 25 V HN 1.049 nan 8.190 nan 0.000 0.490 26 G N 3.653 112.607 108.800 0.258 0.000 2.217 26 G HA2 -0.244 3.712 3.960 -0.006 0.000 0.246 26 G HA3 -0.244 3.712 3.960 -0.006 0.000 0.246 26 G C 0.387 175.345 174.900 0.096 0.000 0.990 26 G CA 0.151 45.331 45.100 0.134 0.000 0.627 26 G HN 0.772 nan 8.290 nan 0.000 0.522 27 S N 0.921 116.719 115.700 0.163 0.000 2.580 27 S HA 0.571 5.038 4.470 -0.006 0.000 0.274 27 S C 0.776 175.506 174.600 0.217 0.000 1.329 27 S CA 0.272 58.553 58.200 0.134 0.000 1.036 27 S CB 1.434 64.705 63.200 0.119 0.000 0.919 27 S HN 1.432 nan 8.310 nan 0.000 0.515 28 S N 1.126 116.918 115.700 0.154 0.000 2.565 28 S HA 0.269 4.735 4.470 -0.006 0.000 0.276 28 S C 1.021 175.699 174.600 0.130 0.000 1.326 28 S CA -0.545 57.763 58.200 0.180 0.000 1.045 28 S CB 0.946 64.209 63.200 0.105 0.000 0.918 28 S HN 0.716 nan 8.310 nan 0.000 0.505 29 V N -0.822 119.162 119.914 0.116 0.000 3.379 29 V HA 0.417 4.533 4.120 -0.006 0.000 0.249 29 V C 0.760 176.825 176.094 -0.049 0.000 1.184 29 V CA 0.848 63.172 62.300 0.041 0.000 1.106 29 V CB -0.465 31.395 31.823 0.061 0.000 0.826 29 V HN 1.043 nan 8.190 nan 0.000 0.465 30 T N -0.794 113.721 114.554 -0.064 0.000 2.654 30 T HA 0.313 4.659 4.350 -0.006 0.000 0.303 30 T C -2.205 172.457 174.700 -0.063 0.000 1.656 30 T CA -0.357 61.702 62.100 -0.069 0.000 0.971 30 T CB 1.810 70.595 68.868 -0.138 0.000 1.811 30 T HN 0.560 nan 8.240 nan 0.000 0.483 31 Q N 1.996 121.772 119.800 -0.041 0.000 2.310 31 Q HA 0.611 4.947 4.340 -0.006 0.000 0.270 31 Q C -1.027 174.916 176.000 -0.094 0.000 1.025 31 Q CA -0.708 55.036 55.803 -0.098 0.000 0.772 31 Q CB 1.183 29.868 28.738 -0.089 0.000 1.253 31 Q HN 0.666 nan 8.270 nan 0.000 0.450 32 L N 4.552 125.654 121.223 -0.201 0.000 2.453 32 L HA 0.223 4.560 4.340 -0.006 0.000 0.272 32 L C -0.457 176.341 176.870 -0.120 0.000 1.182 32 L CA 0.204 54.988 54.840 -0.093 0.000 0.858 32 L CB 0.148 42.178 42.059 -0.049 0.000 1.120 32 L HN 0.524 nan 8.230 nan 0.000 0.474 33 L N 3.480 124.792 121.223 0.150 0.000 2.386 33 L HA 0.867 5.203 4.340 -0.006 0.000 0.271 33 L C -0.269 176.775 176.870 0.290 0.000 0.993 33 L CA -0.350 54.572 54.840 0.138 0.000 0.819 33 L CB 1.911 44.001 42.059 0.051 0.000 1.294 33 L HN 0.755 nan 8.230 nan 0.000 0.414 34 A N 2.596 125.545 122.820 0.214 0.000 2.587 34 A HA 0.918 5.235 4.320 -0.006 0.000 0.293 34 A C -1.480 175.964 177.584 -0.234 0.000 1.087 34 A CA -0.670 51.346 52.037 -0.036 0.000 0.692 34 A CB 2.262 21.193 19.000 -0.115 0.000 1.291 34 A HN 0.625 nan 8.150 nan 0.000 0.407 35 R N 0.900 121.018 120.500 -0.636 0.000 2.621 35 R HA 0.579 4.916 4.340 -0.006 0.000 0.292 35 R C -1.877 173.993 176.300 -0.717 0.000 0.969 35 R CA -0.304 55.390 56.100 -0.677 0.000 0.887 35 R CB 1.590 31.388 30.300 -0.837 0.000 1.180 35 R HN 0.742 nan 8.270 nan 0.000 0.450 36 D N 5.183 125.372 120.400 -0.352 0.000 2.481 36 D HA 0.164 4.800 4.640 -0.006 0.000 0.246 36 D C 0.427 176.673 176.300 -0.091 0.000 1.109 36 D CA -0.391 53.485 54.000 -0.206 0.000 0.845 36 D CB 1.269 41.971 40.800 -0.163 0.000 1.160 36 D HN 0.469 nan 8.370 nan 0.000 0.534 37 M N 1.843 121.440 119.600 -0.005 0.000 2.549 37 M HA -0.045 4.432 4.480 -0.006 0.000 0.260 37 M C 0.616 176.923 176.300 0.011 0.000 1.076 37 M CA 0.804 56.126 55.300 0.036 0.000 1.090 37 M CB -0.339 32.318 32.600 0.095 0.000 1.418 37 M HN 0.394 nan 8.290 nan 0.000 0.486 38 D N 0.438 120.835 120.400 -0.005 0.000 2.340 38 D HA 0.003 4.639 4.640 -0.006 0.000 0.220 38 D C 0.090 176.382 176.300 -0.014 0.000 1.039 38 D CA 0.090 54.086 54.000 -0.007 0.000 0.866 38 D CB -0.048 40.746 40.800 -0.009 0.000 0.913 38 D HN 0.295 nan 8.370 nan 0.000 0.523 39 N N 1.857 120.543 118.700 -0.023 0.000 2.741 39 N HA -0.128 4.608 4.740 -0.006 0.000 0.250 39 N C -0.751 174.746 175.510 -0.021 0.000 1.115 39 N CA 0.779 53.815 53.050 -0.024 0.000 0.724 39 N CB -1.267 37.212 38.487 -0.013 0.000 1.090 39 N HN 0.329 nan 8.380 nan 0.000 0.558 40 D N 1.111 121.495 120.400 -0.027 0.000 2.399 40 D HA 0.222 4.858 4.640 -0.006 0.000 0.241 40 D C -1.829 174.470 176.300 -0.001 0.000 1.133 40 D CA -0.672 53.323 54.000 -0.010 0.000 0.890 40 D CB 0.432 41.226 40.800 -0.010 0.000 1.201 40 D HN 0.094 nan 8.370 nan 0.000 0.432 41 P HA 0.139 nan 4.420 nan 0.000 0.268 41 P C -0.429 176.917 177.300 0.076 0.000 1.205 41 P CA 0.026 63.170 63.100 0.074 0.000 0.771 41 P CB 0.634 32.392 31.700 0.098 0.000 0.858 42 L N 1.856 123.070 121.223 -0.015 0.000 2.333 42 L HA 0.641 4.977 4.340 -0.006 0.000 0.269 42 L C -0.453 176.272 176.870 -0.243 0.000 1.010 42 L CA -1.214 53.486 54.840 -0.234 0.000 0.818 42 L CB 2.092 43.911 42.059 -0.400 0.000 1.306 42 L HN 0.037 nan 8.230 nan 0.000 0.430 43 V N 1.554 121.210 119.914 -0.430 0.000 2.531 43 V HA 0.460 4.577 4.120 -0.006 0.000 0.301 43 V C -0.747 175.151 176.094 -0.326 0.000 1.034 43 V CA -0.454 61.694 62.300 -0.254 0.000 0.865 43 V CB 1.796 33.457 31.823 -0.270 0.000 0.995 43 V HN 0.378 nan 8.190 nan 0.000 0.424 44 F N 2.189 122.157 119.950 0.031 0.000 2.458 44 F HA 0.909 5.432 4.527 -0.006 0.000 0.330 44 F C 0.866 176.747 175.800 0.136 0.000 1.082 44 F CA -0.112 57.952 58.000 0.106 0.000 0.995 44 F CB 2.258 41.338 39.000 0.133 0.000 1.170 44 F HN 0.658 nan 8.300 nan 0.000 0.478 45 G N 0.180 109.215 108.800 0.391 0.000 2.663 45 G HA2 0.550 4.506 3.960 -0.006 0.000 0.299 45 G HA3 0.550 4.506 3.960 -0.006 0.000 0.299 45 G C -2.296 172.845 174.900 0.403 0.000 1.372 45 G CA -0.781 44.505 45.100 0.310 0.000 0.781 45 G HN 0.644 nan 8.290 nan 0.000 0.491 46 V N -0.387 119.703 119.914 0.293 0.000 2.656 46 V HA 0.811 4.927 4.120 -0.006 0.000 0.307 46 V C -0.699 175.471 176.094 0.127 0.000 1.051 46 V CA -0.467 61.982 62.300 0.248 0.000 0.893 46 V CB 1.884 33.852 31.823 0.243 0.000 0.999 46 V HN 1.079 nan 8.190 nan 0.000 0.426 47 S N 4.610 120.351 115.700 0.069 0.000 2.498 47 S HA 0.905 5.371 4.470 -0.006 0.000 0.317 47 S C -0.282 174.334 174.600 0.026 0.000 1.090 47 S CA 0.451 58.685 58.200 0.058 0.000 1.089 47 S CB 0.601 63.845 63.200 0.073 0.000 0.997 47 S HN 2.431 nan 8.310 nan 0.000 0.470 48 G N 3.040 111.859 108.800 0.031 0.000 2.627 48 G HA2 -0.025 3.932 3.960 -0.006 0.000 0.680 48 G HA3 -0.025 3.932 3.960 -0.006 0.000 0.680 48 G C 0.032 174.949 174.900 0.028 0.000 1.341 48 G CA 0.115 45.230 45.100 0.026 0.000 0.835 48 G HN 0.901 nan 8.290 nan 0.000 0.643 49 E N -0.472 119.740 120.200 0.021 0.000 2.031 49 E HA -0.042 4.305 4.350 -0.006 0.000 0.193 49 E C 2.513 179.123 176.600 0.017 0.000 0.994 49 E CA 2.400 58.808 56.400 0.013 0.000 0.800 49 E CB -1.275 28.428 29.700 0.005 0.000 0.752 49 E HN 1.979 nan 8.360 nan 0.000 0.447 50 E N 1.293 121.509 120.200 0.027 0.000 2.047 50 E HA 0.078 4.424 4.350 -0.006 0.000 0.191 50 E C 2.383 179.052 176.600 0.114 0.000 0.987 50 E CA 1.738 58.168 56.400 0.050 0.000 0.799 50 E CB -1.159 28.542 29.700 0.002 0.000 0.752 50 E HN 0.740 nan 8.360 nan 0.000 0.449 51 A N 1.492 124.378 122.820 0.110 0.000 1.908 51 A HA -0.134 4.183 4.320 -0.006 0.000 0.218 51 A C 2.743 180.442 177.584 0.192 0.000 1.181 51 A CA 2.944 55.103 52.037 0.203 0.000 0.627 51 A CB -0.678 18.392 19.000 0.115 0.000 0.818 51 A HN 0.871 nan 8.150 nan 0.000 0.445 52 S N -1.140 114.614 115.700 0.089 0.000 2.453 52 S HA -0.082 4.384 4.470 -0.006 0.000 0.231 52 S C 1.898 176.466 174.600 -0.053 0.000 1.005 52 S CA 1.085 59.307 58.200 0.038 0.000 0.949 52 S CB -0.367 62.846 63.200 0.021 0.000 0.774 52 S HN 0.424 nan 8.310 nan 0.000 0.510 53 R N 0.074 120.527 120.500 -0.078 0.000 2.115 53 R HA 0.219 4.555 4.340 -0.006 0.000 0.230 53 R C 1.559 177.556 176.300 -0.504 0.000 1.111 53 R CA 1.459 57.398 56.100 -0.269 0.000 0.976 53 R CB -1.304 28.822 30.300 -0.289 0.000 0.870 53 R HN 0.786 nan 8.270 nan 0.000 0.445 54 F N -1.785 117.954 119.950 -0.351 0.000 2.582 54 F HA 0.420 4.943 4.527 -0.007 0.000 0.290 54 F C 0.294 175.622 175.800 -0.788 0.000 1.115 54 F CA -0.056 57.565 58.000 -0.631 0.000 1.445 54 F CB 0.406 38.877 39.000 -0.881 0.000 1.126 54 F HN 0.026 nan 8.300 nan 0.000 0.574 55 F N 0.001 119.975 119.950 0.041 0.000 2.520 55 F HA 0.681 5.204 4.527 -0.006 0.000 0.322 55 F C 0.085 175.736 175.800 -0.248 0.000 1.103 55 F CA -1.868 56.090 58.000 -0.069 0.000 0.926 55 F CB 1.012 40.078 39.000 0.110 0.000 1.154 55 F HN -0.265 nan 8.300 nan 0.000 0.453 56 A N 2.014 124.587 122.820 -0.411 0.000 2.340 56 A HA 0.890 5.207 4.320 -0.006 0.000 0.331 56 A C -1.372 176.004 177.584 -0.346 0.000 1.140 56 A CA -0.731 50.950 52.037 -0.594 0.000 0.801 56 A CB 1.334 19.476 19.000 -1.430 0.000 1.234 56 A HN 0.551 nan 8.150 nan 0.000 0.469 57 V N 2.073 121.961 119.914 -0.043 0.000 2.531 57 V HA 0.254 4.370 4.120 -0.006 0.000 0.301 57 V C -0.108 176.104 176.094 0.197 0.000 1.034 57 V CA -0.631 61.733 62.300 0.107 0.000 0.865 57 V CB 1.599 33.539 31.823 0.195 0.000 0.995 57 V HN 0.993 nan 8.190 nan 0.000 0.424 58 E N 7.099 127.449 120.200 0.250 0.000 2.328 58 E HA 0.076 4.422 4.350 -0.006 0.000 0.265 58 E C -1.444 175.284 176.600 0.213 0.000 1.057 58 E CA -1.348 55.199 56.400 0.244 0.000 0.916 58 E CB 1.198 31.019 29.700 0.202 0.000 0.993 58 E HN 0.465 nan 8.360 nan 0.000 0.446 59 P HA -0.188 nan 4.420 nan 0.000 0.218 59 P C 0.667 178.135 177.300 0.281 0.000 1.149 59 P CA 1.235 64.474 63.100 0.233 0.000 0.817 59 P CB 0.233 32.031 31.700 0.164 0.000 0.785 60 D N -1.400 119.131 120.400 0.218 0.000 2.355 60 D HA -0.019 4.617 4.640 -0.006 0.000 0.218 60 D C 0.986 177.420 176.300 0.224 0.000 1.004 60 D CA 0.949 55.076 54.000 0.212 0.000 0.880 60 D CB -0.664 40.221 40.800 0.141 0.000 0.911 60 D HN 0.119 nan 8.370 nan 0.000 0.528 61 T N -1.737 112.911 114.554 0.156 0.000 2.980 61 T HA 0.367 4.714 4.350 -0.006 0.000 0.252 61 T C 1.499 175.953 174.700 -0.411 0.000 0.962 61 T CA 0.324 62.413 62.100 -0.019 0.000 0.932 61 T CB 1.119 69.983 68.868 -0.007 0.000 1.188 61 T HN 0.314 nan 8.240 nan 0.000 0.500 62 G N 1.862 110.409 108.800 -0.421 0.000 2.179 62 G HA2 -0.254 3.702 3.960 -0.006 0.000 0.260 62 G HA3 -0.254 3.702 3.960 -0.006 0.000 0.260 62 G C 0.235 174.948 174.900 -0.312 0.000 0.977 62 G CA 0.079 44.745 45.100 -0.722 0.000 0.641 62 G HN 0.556 nan 8.290 nan 0.000 0.533 63 V N 1.025 120.863 119.914 -0.127 0.000 2.585 63 V HA 0.348 4.464 4.120 -0.006 0.000 0.296 63 V C 0.993 177.135 176.094 0.080 0.000 1.035 63 V CA 0.041 62.333 62.300 -0.013 0.000 1.084 63 V CB 1.549 33.407 31.823 0.059 0.000 0.953 63 V HN 0.309 nan 8.190 nan 0.000 0.483 64 V N 6.186 126.117 119.914 0.029 0.000 2.394 64 V HA 0.516 4.632 4.120 -0.006 0.000 0.282 64 V C -0.154 176.079 176.094 0.231 0.000 1.031 64 V CA -0.527 61.791 62.300 0.030 0.000 0.881 64 V CB 1.270 32.974 31.823 -0.198 0.000 0.982 64 V HN 0.977 nan 8.190 nan 0.000 0.451 65 W N 4.434 125.824 121.300 0.150 0.000 2.882 65 W HA 0.742 5.399 4.660 -0.006 0.000 0.345 65 W C -1.631 175.043 176.519 0.258 0.000 1.125 65 W CA -1.689 55.755 57.345 0.165 0.000 1.167 65 W CB 1.655 31.172 29.460 0.096 0.000 1.431 65 W HN 0.443 nan 8.180 nan 0.000 0.543 66 L N 3.356 124.868 121.223 0.481 0.000 2.281 66 L HA 0.321 4.657 4.340 -0.006 0.000 0.285 66 L C 1.299 178.297 176.870 0.215 0.000 1.074 66 L CA 0.047 55.051 54.840 0.273 0.000 0.817 66 L CB 0.783 43.000 42.059 0.263 0.000 1.168 66 L HN 0.574 nan 8.230 nan 0.000 0.434 67 R N 2.246 122.702 120.500 -0.074 0.000 2.189 67 R HA 0.231 4.567 4.340 -0.006 0.000 0.203 67 R C -0.245 176.002 176.300 -0.087 0.000 1.012 67 R CA 0.243 56.291 56.100 -0.087 0.000 1.015 67 R CB 0.390 30.517 30.300 -0.288 0.000 0.938 67 R HN 0.598 nan 8.270 nan 0.000 0.472 68 Q N -0.016 119.685 119.800 -0.165 0.000 2.379 68 Q HA 0.381 4.717 4.340 -0.006 0.000 0.278 68 Q C -2.758 173.227 176.000 -0.025 0.000 1.068 68 Q CA -2.371 53.310 55.803 -0.203 0.000 0.816 68 Q CB 2.339 30.723 28.738 -0.591 0.000 1.387 68 Q HN -0.131 nan 8.270 nan 0.000 0.413 69 P HA 0.125 nan 4.420 nan 0.000 0.268 69 P C -0.429 176.982 177.300 0.185 0.000 1.205 69 P CA 0.072 63.229 63.100 0.094 0.000 0.771 69 P CB 0.486 32.223 31.700 0.061 0.000 0.858 70 L N 2.535 123.847 121.223 0.149 0.000 2.399 70 L HA 0.455 4.791 4.340 -0.006 0.000 0.266 70 L C 0.495 177.411 176.870 0.076 0.000 1.114 70 L CA 0.014 54.921 54.840 0.110 0.000 0.804 70 L CB 0.570 42.694 42.059 0.110 0.000 1.146 70 L HN 0.331 nan 8.230 nan 0.000 0.451 71 D N 0.922 121.349 120.400 0.044 0.000 2.479 71 D HA 0.149 4.785 4.640 -0.006 0.000 0.246 71 D C 0.573 176.884 176.300 0.019 0.000 1.336 71 D CA -0.523 53.497 54.000 0.033 0.000 0.967 71 D CB 1.151 41.971 40.800 0.033 0.000 1.275 71 D HN 0.246 nan 8.370 nan 0.000 0.577 72 R N 2.219 122.732 120.500 0.023 0.000 2.127 72 R HA -0.129 4.207 4.340 -0.006 0.000 0.238 72 R C 0.574 176.878 176.300 0.007 0.000 1.134 72 R CA 1.334 57.444 56.100 0.016 0.000 0.975 72 R CB 0.210 30.517 30.300 0.012 0.000 0.865 72 R HN 0.443 nan 8.270 nan 0.000 0.447 73 E N -1.275 118.930 120.200 0.007 0.000 2.418 73 E HA -0.038 4.308 4.350 -0.006 0.000 0.197 73 E C 1.392 177.993 176.600 0.001 0.000 1.026 73 E CA 1.147 57.549 56.400 0.004 0.000 0.862 73 E CB 0.197 29.901 29.700 0.007 0.000 0.799 73 E HN 0.287 nan 8.360 nan 0.000 0.518 74 T N -1.284 113.269 114.554 -0.002 0.000 3.045 74 T HA 0.091 4.438 4.350 -0.006 0.000 0.239 74 T C 0.205 174.891 174.700 -0.023 0.000 1.008 74 T CA 0.322 62.416 62.100 -0.010 0.000 1.143 74 T CB 0.476 69.339 68.868 -0.008 0.000 0.894 74 T HN -0.114 nan 8.240 nan 0.000 0.451 75 K N 1.598 121.981 120.400 -0.028 0.000 2.619 75 K HA 0.436 4.752 4.320 -0.006 0.000 0.251 75 K C 0.142 176.761 176.600 0.032 0.000 0.987 75 K CA -0.016 56.256 56.287 -0.025 0.000 0.844 75 K CB 1.302 33.736 32.500 -0.111 0.000 1.237 75 K HN 0.242 nan 8.250 nan 0.000 0.447 76 S N 1.141 116.866 115.700 0.043 0.000 2.523 76 S HA 0.190 4.656 4.470 -0.006 0.000 0.217 76 S C 0.132 174.748 174.600 0.027 0.000 0.996 76 S CA 0.408 58.629 58.200 0.035 0.000 0.921 76 S CB -0.236 62.963 63.200 -0.002 0.000 0.829 76 S HN 0.844 nan 8.310 nan 0.000 0.495 77 E N 0.480 120.724 120.200 0.073 0.000 2.352 77 E HA 0.687 5.033 4.350 -0.006 0.000 0.280 77 E C -0.762 175.926 176.600 0.146 0.000 0.930 77 E CA -1.107 55.289 56.400 -0.007 0.000 0.765 77 E CB 0.975 30.635 29.700 -0.066 0.000 1.219 77 E HN 0.376 nan 8.360 nan 0.000 0.434 78 F N -1.579 118.320 119.950 -0.085 0.000 2.817 78 F HA 0.791 5.314 4.527 -0.006 0.000 0.317 78 F C -1.131 174.629 175.800 -0.067 0.000 1.168 78 F CA -1.043 56.907 58.000 -0.083 0.000 0.911 78 F CB 1.397 40.327 39.000 -0.117 0.000 1.337 78 F HN 0.349 nan 8.300 nan 0.000 0.464 79 T N 1.744 116.369 114.554 0.119 0.000 2.888 79 T HA 0.718 5.064 4.350 -0.006 0.000 0.284 79 T C -0.693 174.047 174.700 0.067 0.000 1.017 79 T CA -0.477 61.622 62.100 -0.002 0.000 1.022 79 T CB 1.797 70.667 68.868 0.002 0.000 1.013 79 T HN 1.035 nan 8.240 nan 0.000 0.465 80 V N -0.071 119.793 119.914 -0.083 0.000 3.141 80 V HA 0.768 4.884 4.120 -0.006 0.000 0.312 80 V C -1.045 174.894 176.094 -0.258 0.000 1.157 80 V CA -1.061 61.143 62.300 -0.161 0.000 1.041 80 V CB 2.218 33.863 31.823 -0.297 0.000 1.071 80 V HN 0.843 nan 8.190 nan 0.000 0.441 81 E N 0.938 120.970 120.200 -0.280 0.000 2.210 81 E HA 0.608 4.955 4.350 -0.006 0.000 0.266 81 E C -1.877 174.565 176.600 -0.264 0.000 0.883 81 E CA -0.373 55.931 56.400 -0.161 0.000 0.761 81 E CB 2.362 32.062 29.700 0.000 0.000 1.156 81 E HN 0.613 nan 8.360 nan 0.000 0.412 82 F N 0.901 120.975 119.950 0.206 0.000 2.483 82 F HA 0.389 4.912 4.527 -0.006 0.000 0.329 82 F C 0.671 176.734 175.800 0.439 0.000 1.064 82 F CA -0.643 57.518 58.000 0.268 0.000 0.986 82 F CB 1.822 40.945 39.000 0.205 0.000 1.218 82 F HN 0.284 nan 8.300 nan 0.000 0.484 83 S N 0.725 116.845 115.700 0.700 0.000 2.568 83 S HA 0.871 5.337 4.470 -0.006 0.000 0.293 83 S C -1.406 173.413 174.600 0.365 0.000 1.089 83 S CA -0.791 57.695 58.200 0.476 0.000 0.945 83 S CB 1.847 65.189 63.200 0.238 0.000 1.077 83 S HN 0.713 nan 8.310 nan 0.000 0.485 84 V N 1.022 120.886 119.914 -0.082 0.000 2.808 84 V HA 0.836 4.952 4.120 -0.006 0.000 0.308 84 V C -0.907 174.948 176.094 -0.398 0.000 1.099 84 V CA -0.073 61.951 62.300 -0.459 0.000 0.920 84 V CB 2.024 33.285 31.823 -0.936 0.000 1.014 84 V HN 1.234 nan 8.190 nan 0.000 0.425 85 S N 2.962 118.411 115.700 -0.417 0.000 2.548 85 S HA 0.589 5.055 4.470 -0.006 0.000 0.286 85 S C -0.439 173.946 174.600 -0.358 0.000 1.098 85 S CA -0.054 57.953 58.200 -0.322 0.000 0.930 85 S CB 1.889 64.926 63.200 -0.271 0.000 1.070 85 S HN 1.008 nan 8.310 nan 0.000 0.480 86 D N 1.630 121.886 120.400 -0.239 0.000 2.427 86 D HA 0.211 4.848 4.640 -0.006 0.000 0.224 86 D C 0.517 176.816 176.300 -0.001 0.000 1.157 86 D CA -0.166 53.751 54.000 -0.138 0.000 0.828 86 D CB -0.617 40.128 40.800 -0.092 0.000 0.974 86 D HN 0.724 nan 8.370 nan 0.000 0.498 87 H N -1.130 117.893 119.070 -0.078 0.000 3.641 87 H HA -0.192 4.360 4.556 -0.006 0.000 0.193 87 H C 0.604 175.909 175.328 -0.039 0.000 1.013 87 H CA 1.689 57.708 56.048 -0.049 0.000 1.212 87 H CB -1.188 28.551 29.762 -0.038 0.000 1.089 87 H HN 0.399 nan 8.280 nan 0.000 0.339 88 Q N 0.097 119.918 119.800 0.035 0.000 2.581 88 Q HA 0.358 4.694 4.340 -0.006 0.000 0.222 88 Q C 1.479 177.472 176.000 -0.012 0.000 0.904 88 Q CA 0.762 56.573 55.803 0.014 0.000 0.923 88 Q CB 1.284 30.026 28.738 0.007 0.000 1.117 88 Q HN 0.313 nan 8.270 nan 0.000 0.618 89 G N -0.212 108.566 108.800 -0.037 0.000 3.015 89 G HA2 0.621 4.577 3.960 -0.006 0.000 0.281 89 G HA3 0.621 4.577 3.960 -0.006 0.000 0.281 89 G C -1.877 172.976 174.900 -0.077 0.000 1.386 89 G CA -0.393 44.680 45.100 -0.045 0.000 0.959 89 G HN 0.025 nan 8.290 nan 0.000 0.522 90 V N 0.021 119.894 119.914 -0.067 0.000 2.932 90 V HA 0.687 4.804 4.120 -0.006 0.000 0.307 90 V C -1.055 175.005 176.094 -0.057 0.000 1.147 90 V CA -0.852 61.398 62.300 -0.082 0.000 0.951 90 V CB 1.716 33.505 31.823 -0.057 0.000 1.031 90 V HN 0.986 nan 8.190 nan 0.000 0.426 91 I N 3.385 123.908 120.570 -0.079 0.000 2.562 91 I HA 0.955 5.121 4.170 -0.006 0.000 0.301 91 I C -0.187 175.968 176.117 0.064 0.000 1.003 91 I CA -0.306 60.978 61.300 -0.027 0.000 1.127 91 I CB 2.433 40.391 38.000 -0.070 0.000 1.304 91 I HN 0.743 nan 8.210 nan 0.000 0.446 92 T N 2.219 116.846 114.554 0.121 0.000 2.876 92 T HA 0.691 5.038 4.350 -0.006 0.000 0.289 92 T C -0.397 174.443 174.700 0.232 0.000 1.014 92 T CA -0.952 61.275 62.100 0.212 0.000 0.986 92 T CB 1.792 70.748 68.868 0.146 0.000 1.021 92 T HN 0.702 nan 8.240 nan 0.000 0.458 93 R N 1.222 121.919 120.500 0.329 0.000 2.604 93 R HA 0.516 4.852 4.340 -0.006 0.000 0.281 93 R C -0.848 175.657 176.300 0.342 0.000 1.020 93 R CA -0.888 55.389 56.100 0.294 0.000 0.899 93 R CB 2.181 32.611 30.300 0.218 0.000 1.205 93 R HN 0.576 nan 8.270 nan 0.000 0.450 94 K N 0.757 121.303 120.400 0.242 0.000 2.270 94 K HA 0.361 4.678 4.320 -0.006 0.000 0.276 94 K C -0.193 176.505 176.600 0.163 0.000 1.023 94 K CA -0.534 55.841 56.287 0.148 0.000 0.955 94 K CB 1.672 34.224 32.500 0.087 0.000 0.975 94 K HN 0.409 nan 8.250 nan 0.000 0.471 95 V N 3.104 123.018 119.914 -0.001 0.000 2.656 95 V HA 0.407 4.524 4.120 -0.006 0.000 0.307 95 V C -0.986 175.027 176.094 -0.134 0.000 1.051 95 V CA -1.001 61.248 62.300 -0.085 0.000 0.893 95 V CB 2.029 33.727 31.823 -0.207 0.000 0.999 95 V HN 0.917 nan 8.190 nan 0.000 0.426 96 N N 6.889 125.531 118.700 -0.097 0.000 2.430 96 N HA 0.371 5.107 4.740 -0.006 0.000 0.265 96 N C -0.745 174.641 175.510 -0.207 0.000 1.100 96 N CA -0.216 52.761 53.050 -0.123 0.000 0.961 96 N CB 1.353 39.820 38.487 -0.033 0.000 1.075 96 N HN 0.499 nan 8.380 nan 0.000 0.478 97 I N 1.673 122.007 120.570 -0.394 0.000 2.354 97 I HA 0.232 4.398 4.170 -0.006 0.000 0.292 97 I C 0.479 176.333 176.117 -0.438 0.000 0.989 97 I CA -0.401 60.586 61.300 -0.522 0.000 1.188 97 I CB 1.378 38.765 38.000 -1.023 0.000 1.342 97 I HN 0.357 nan 8.210 nan 0.000 0.457 98 Q N 4.964 124.615 119.800 -0.249 0.000 2.312 98 Q HA 0.523 4.859 4.340 -0.006 0.000 0.263 98 Q C -1.492 174.439 176.000 -0.114 0.000 0.995 98 Q CA -0.624 55.065 55.803 -0.190 0.000 0.853 98 Q CB 2.405 31.024 28.738 -0.200 0.000 1.300 98 Q HN 0.492 nan 8.270 nan 0.000 0.448 99 V N 3.179 123.056 119.914 -0.062 0.000 2.406 99 V HA 0.445 4.561 4.120 -0.006 0.000 0.272 99 V C 0.635 176.727 176.094 -0.002 0.000 1.043 99 V CA -0.430 61.872 62.300 0.004 0.000 0.915 99 V CB 1.058 32.916 31.823 0.058 0.000 0.988 99 V HN 0.861 nan 8.190 nan 0.000 0.466 100 G N 2.688 111.494 108.800 0.009 0.000 2.390 100 G HA2 0.368 4.325 3.960 -0.006 0.000 0.270 100 G HA3 0.368 4.325 3.960 -0.006 0.000 0.270 100 G C -0.544 174.362 174.900 0.011 0.000 1.211 100 G CA -0.254 44.850 45.100 0.007 0.000 0.842 100 G HN 0.756 nan 8.290 nan 0.000 0.519 101 D N 0.076 120.479 120.400 0.004 0.000 2.345 101 D HA 0.387 5.023 4.640 -0.006 0.000 0.247 101 D C 0.501 176.806 176.300 0.008 0.000 1.108 101 D CA -0.021 53.982 54.000 0.005 0.000 0.894 101 D CB 1.532 42.331 40.800 -0.002 0.000 1.203 101 D HN 0.371 nan 8.370 nan 0.000 0.430 102 V N 1.144 121.064 119.914 0.010 0.000 3.126 102 V HA 0.566 4.683 4.120 -0.006 0.000 0.314 102 V C -0.324 175.773 176.094 0.004 0.000 1.138 102 V CA -1.221 61.084 62.300 0.008 0.000 1.034 102 V CB 1.681 33.513 31.823 0.013 0.000 1.075 102 V HN 0.540 nan 8.190 nan 0.000 0.442 103 N N 2.260 120.960 118.700 0.001 0.000 2.448 103 N HA 0.289 5.026 4.740 -0.006 0.000 0.250 103 N C -0.107 175.402 175.510 -0.001 0.000 1.136 103 N CA 0.267 53.315 53.050 -0.004 0.000 0.953 103 N CB 0.198 38.680 38.487 -0.008 0.000 1.251 103 N HN 0.916 nan 8.380 nan 0.000 0.502 104 D N 0.719 121.119 120.400 0.001 0.000 2.527 104 D HA 0.088 4.724 4.640 -0.006 0.000 0.224 104 D C -0.704 175.597 176.300 0.003 0.000 1.217 104 D CA -0.161 53.842 54.000 0.005 0.000 0.819 104 D CB -0.310 40.497 40.800 0.011 0.000 1.061 104 D HN 0.224 nan 8.370 nan 0.000 0.515 105 N N 0.631 119.329 118.700 -0.004 0.000 2.284 105 N HA 0.552 5.289 4.740 -0.006 0.000 0.300 105 N C -0.766 174.734 175.510 -0.017 0.000 1.047 105 N CA -0.519 52.527 53.050 -0.007 0.000 0.821 105 N CB 2.465 40.948 38.487 -0.007 0.000 1.337 105 N HN 0.124 nan 8.380 nan 0.000 0.482 106 A N 2.572 125.382 122.820 -0.017 0.000 2.271 106 A HA 0.601 4.917 4.320 -0.006 0.000 0.288 106 A C -2.296 175.255 177.584 -0.055 0.000 1.094 106 A CA -1.230 50.790 52.037 -0.029 0.000 0.828 106 A CB -0.084 18.910 19.000 -0.010 0.000 1.091 106 A HN 0.372 nan 8.150 nan 0.000 0.493 107 P HA 0.251 nan 4.420 nan 0.000 0.269 107 P C -0.570 176.621 177.300 -0.181 0.000 1.209 107 P CA 0.321 63.316 63.100 -0.175 0.000 0.776 107 P CB 0.631 32.158 31.700 -0.288 0.000 0.876 108 T N 3.083 117.502 114.554 -0.225 0.000 2.770 108 T HA 0.441 4.787 4.350 -0.006 0.000 0.283 108 T C -0.188 174.220 174.700 -0.487 0.000 0.988 108 T CA -0.187 61.773 62.100 -0.234 0.000 0.957 108 T CB -0.064 68.714 68.868 -0.151 0.000 0.930 108 T HN 0.065 nan 8.240 nan 0.000 0.443 109 F N 3.124 122.921 119.950 -0.255 0.000 2.418 109 F HA 0.298 4.820 4.527 -0.009 0.000 0.341 109 F C 1.370 176.949 175.800 -0.368 0.000 1.120 109 F CA -0.149 57.723 58.000 -0.214 0.000 1.232 109 F CB 0.665 39.632 39.000 -0.055 0.000 1.175 109 F HN 0.471 nan 8.300 nan 0.000 0.569 110 H N 2.156 121.428 119.070 0.336 0.000 2.569 110 H HA 0.291 4.843 4.556 -0.007 0.000 0.357 110 H C -0.008 175.484 175.328 0.273 0.000 1.153 110 H CA -0.889 55.290 56.048 0.218 0.000 1.193 110 H CB 1.502 31.358 29.762 0.158 0.000 1.602 110 H HN 0.571 nan 8.280 nan 0.000 0.523 111 N N 0.829 119.708 118.700 0.298 0.000 2.776 111 N HA -0.186 4.550 4.740 -0.006 0.000 0.250 111 N C -0.250 175.385 175.510 0.208 0.000 1.112 111 N CA 0.556 53.760 53.050 0.257 0.000 0.733 111 N CB -0.988 37.670 38.487 0.285 0.000 1.097 111 N HN 0.679 nan 8.380 nan 0.000 0.558 112 Q N 0.637 120.397 119.800 -0.067 0.000 2.417 112 Q HA 0.334 4.670 4.340 -0.006 0.000 0.241 112 Q C -1.541 174.417 176.000 -0.070 0.000 1.008 112 Q CA -0.869 54.755 55.803 -0.297 0.000 0.901 112 Q CB 0.348 28.833 28.738 -0.423 0.000 1.259 112 Q HN 0.187 nan 8.270 nan 0.000 0.489 113 P HA 0.108 nan 4.420 nan 0.000 0.277 113 P C -1.462 175.880 177.300 0.070 0.000 1.240 113 P CA -0.154 62.887 63.100 -0.099 0.000 0.798 113 P CB 0.493 32.164 31.700 -0.047 0.000 0.979 114 Y N 0.028 120.313 120.300 -0.024 0.000 2.341 114 Y HA 0.512 5.058 4.550 -0.006 0.000 0.340 114 Y C 0.970 176.728 175.900 -0.237 0.000 0.997 114 Y CA -0.784 57.271 58.100 -0.075 0.000 1.149 114 Y CB 1.178 39.504 38.460 -0.223 0.000 1.171 114 Y HN 0.321 nan 8.280 nan 0.000 0.494 115 S N 2.294 117.981 115.700 -0.021 0.000 2.537 115 S HA 0.813 5.279 4.470 -0.006 0.000 0.270 115 S C -1.951 172.633 174.600 -0.027 0.000 1.142 115 S CA -0.603 57.540 58.200 -0.095 0.000 0.870 115 S CB 1.440 64.634 63.200 -0.009 0.000 1.112 115 S HN 0.496 nan 8.310 nan 0.000 0.466 116 V N 4.199 124.072 119.914 -0.068 0.000 2.969 116 V HA 0.671 4.787 4.120 -0.006 0.000 0.304 116 V C -1.046 175.061 176.094 0.021 0.000 1.192 116 V CA -0.760 61.566 62.300 0.043 0.000 0.962 116 V CB 2.055 33.950 31.823 0.120 0.000 1.045 116 V HN 0.992 nan 8.190 nan 0.000 0.428 117 R N 6.270 126.803 120.500 0.054 0.000 2.346 117 R HA 0.802 5.138 4.340 -0.006 0.000 0.311 117 R C -0.873 175.469 176.300 0.069 0.000 0.983 117 R CA -0.446 55.687 56.100 0.056 0.000 0.880 117 R CB 1.314 31.644 30.300 0.050 0.000 1.100 117 R HN 0.838 nan 8.270 nan 0.000 0.453 118 I N 0.908 121.528 120.570 0.084 0.000 2.769 118 I HA 0.610 4.776 4.170 -0.006 0.000 0.298 118 I C -2.821 173.355 176.117 0.098 0.000 1.128 118 I CA -3.387 57.970 61.300 0.095 0.000 1.031 118 I CB 2.695 40.769 38.000 0.124 0.000 1.235 118 I HN 0.447 nan 8.210 nan 0.000 0.423 119 P HA 0.113 nan 4.420 nan 0.000 0.271 119 P C 0.140 177.496 177.300 0.092 0.000 1.218 119 P CA -0.152 62.988 63.100 0.067 0.000 0.780 119 P CB 0.575 32.301 31.700 0.044 0.000 0.901 120 E N 2.067 122.325 120.200 0.097 0.000 2.333 120 E HA -0.229 4.117 4.350 -0.006 0.000 0.198 120 E C 0.646 177.297 176.600 0.085 0.000 1.007 120 E CA 1.005 57.475 56.400 0.117 0.000 0.845 120 E CB -0.656 29.131 29.700 0.145 0.000 0.766 120 E HN 0.355 nan 8.360 nan 0.000 0.507 121 N N 0.972 119.709 118.700 0.062 0.000 2.276 121 N HA -0.014 4.723 4.740 -0.006 0.000 0.212 121 N C -0.578 174.960 175.510 0.047 0.000 1.127 121 N CA -0.074 53.006 53.050 0.049 0.000 0.834 121 N CB -0.041 38.467 38.487 0.034 0.000 1.014 121 N HN -0.136 nan 8.380 nan 0.000 0.491 122 T N 3.288 117.878 114.554 0.060 0.000 2.871 122 T HA 0.115 4.462 4.350 -0.006 0.000 0.296 122 T C -2.360 172.368 174.700 0.047 0.000 0.998 122 T CA -0.335 61.801 62.100 0.059 0.000 1.162 122 T CB 0.552 69.470 68.868 0.084 0.000 0.947 122 T HN 0.219 nan 8.240 nan 0.000 0.536 123 P HA 0.145 nan 4.420 nan 0.000 0.268 123 P C -0.210 177.103 177.300 0.022 0.000 1.204 123 P CA -0.481 62.635 63.100 0.027 0.000 0.768 123 P CB 0.383 32.096 31.700 0.023 0.000 0.842 124 V N 3.167 123.086 119.914 0.008 0.000 2.720 124 V HA 0.186 4.302 4.120 -0.006 0.000 0.307 124 V C 1.680 177.778 176.094 0.007 0.000 1.071 124 V CA 2.251 64.548 62.300 -0.005 0.000 1.199 124 V CB -0.283 31.527 31.823 -0.022 0.000 0.900 124 V HN 1.055 nan 8.190 nan 0.000 0.494 125 G N 3.647 112.455 108.800 0.013 0.000 2.232 125 G HA2 -0.213 3.743 3.960 -0.006 0.000 0.226 125 G HA3 -0.213 3.743 3.960 -0.006 0.000 0.226 125 G C 0.326 175.249 174.900 0.038 0.000 0.996 125 G CA 0.003 45.117 45.100 0.023 0.000 0.626 125 G HN 0.757 nan 8.290 nan 0.000 0.509 126 T N 4.782 119.364 114.554 0.047 0.000 2.834 126 T HA 0.496 4.842 4.350 -0.006 0.000 0.298 126 T C -2.032 172.715 174.700 0.079 0.000 0.966 126 T CA -0.194 61.940 62.100 0.057 0.000 1.141 126 T CB 1.869 70.774 68.868 0.062 0.000 0.905 126 T HN 0.275 nan 8.240 nan 0.000 0.535 127 P HA 0.275 nan 4.420 nan 0.000 0.280 127 P C 0.380 177.732 177.300 0.086 0.000 1.244 127 P CA -0.347 62.799 63.100 0.076 0.000 0.784 127 P CB 0.707 32.432 31.700 0.042 0.000 0.913 128 I N -1.348 119.295 120.570 0.122 0.000 4.592 128 I HA 0.503 4.669 4.170 -0.006 0.000 0.329 128 I C -0.378 175.861 176.117 0.204 0.000 1.309 128 I CA -0.058 61.329 61.300 0.144 0.000 1.243 128 I CB 0.481 38.581 38.000 0.167 0.000 1.241 128 I HN 0.074 nan 8.210 nan 0.000 0.434 129 F N 1.481 121.410 119.950 -0.034 0.000 2.719 129 F HA 0.663 5.192 4.527 0.004 0.000 0.309 129 F C -1.929 173.797 175.800 -0.124 0.000 1.138 129 F CA -0.944 57.000 58.000 -0.093 0.000 0.943 129 F CB 2.067 40.990 39.000 -0.127 0.000 1.304 129 F HN -0.206 nan 8.300 nan 0.000 0.445 130 I N 5.172 125.404 120.570 -0.563 0.000 2.468 130 I HA 0.450 4.616 4.170 -0.006 0.000 0.285 130 I C -0.549 175.301 176.117 -0.445 0.000 1.039 130 I CA -1.145 59.938 61.300 -0.362 0.000 1.074 130 I CB 1.662 39.479 38.000 -0.305 0.000 1.228 130 I HN 0.480 nan 8.210 nan 0.000 0.436 131 V N 2.866 122.618 119.914 -0.269 0.000 3.036 131 V HA 0.566 4.682 4.120 -0.006 0.000 0.308 131 V C -0.242 175.750 176.094 -0.171 0.000 1.070 131 V CA -0.330 61.807 62.300 -0.271 0.000 1.056 131 V CB 1.713 33.456 31.823 -0.134 0.000 1.084 131 V HN 0.929 nan 8.190 nan 0.000 0.471 132 N N 1.143 119.940 118.700 0.163 0.000 2.478 132 N HA 0.642 5.379 4.740 -0.006 0.000 0.291 132 N C -1.129 174.553 175.510 0.288 0.000 1.090 132 N CA 0.084 53.258 53.050 0.206 0.000 0.911 132 N CB 2.215 40.828 38.487 0.210 0.000 1.546 132 N HN 1.289 nan 8.380 nan 0.000 0.500 133 A N 1.596 124.527 122.820 0.185 0.000 2.469 133 A HA 0.831 5.148 4.320 -0.006 0.000 0.299 133 A C -0.400 177.189 177.584 0.008 0.000 1.098 133 A CA -0.479 51.471 52.037 -0.143 0.000 0.737 133 A CB 1.510 20.117 19.000 -0.654 0.000 1.312 133 A HN 0.636 nan 8.150 nan 0.000 0.414 134 T N -1.553 112.990 114.554 -0.019 0.000 2.887 134 T HA 0.768 5.115 4.350 -0.006 0.000 0.292 134 T C -1.664 173.023 174.700 -0.021 0.000 1.087 134 T CA -0.594 61.540 62.100 0.057 0.000 1.009 134 T CB 2.179 71.171 68.868 0.207 0.000 1.203 134 T HN 0.620 nan 8.240 nan 0.000 0.518 135 D N 0.748 121.139 120.400 -0.016 0.000 2.966 135 D HA 0.346 4.982 4.640 -0.006 0.000 0.222 135 D C -2.163 174.129 176.300 -0.013 0.000 1.292 135 D CA -1.763 52.217 54.000 -0.033 0.000 0.907 135 D CB 2.594 43.352 40.800 -0.070 0.000 1.621 135 D HN 0.344 nan 8.370 nan 0.000 0.557 136 P HA 0.135 nan 4.420 nan 0.000 0.251 136 P C -0.118 177.179 177.300 -0.006 0.000 1.223 136 P CA -0.076 63.025 63.100 0.000 0.000 0.796 136 P CB 0.768 32.473 31.700 0.008 0.000 1.068 137 D N 0.781 121.174 120.400 -0.012 0.000 2.368 137 D HA 0.108 4.744 4.640 -0.006 0.000 0.240 137 D C 0.801 177.092 176.300 -0.014 0.000 1.169 137 D CA 0.157 54.150 54.000 -0.012 0.000 0.906 137 D CB 1.177 41.969 40.800 -0.014 0.000 1.187 137 D HN 0.048 nan 8.370 nan 0.000 0.435 138 L N 0.563 121.778 121.223 -0.012 0.000 2.439 138 L HA 0.344 4.680 4.340 -0.006 0.000 0.261 138 L C 1.673 178.533 176.870 -0.016 0.000 1.153 138 L CA -0.156 54.676 54.840 -0.014 0.000 0.808 138 L CB 0.475 42.526 42.059 -0.013 0.000 1.126 138 L HN 0.672 nan 8.230 nan 0.000 0.460 139 G N 1.418 110.208 108.800 -0.016 0.000 2.574 139 G HA2 -0.364 3.592 3.960 -0.006 0.000 0.286 139 G HA3 -0.364 3.592 3.960 -0.006 0.000 0.286 139 G C 0.851 175.738 174.900 -0.021 0.000 1.212 139 G CA 0.521 45.611 45.100 -0.017 0.000 0.979 139 G HN 0.952 nan 8.290 nan 0.000 0.557 140 A N -0.459 122.349 122.820 -0.021 0.000 2.019 140 A HA 0.266 4.582 4.320 -0.006 0.000 0.219 140 A C 2.839 180.403 177.584 -0.033 0.000 1.164 140 A CA 2.468 54.489 52.037 -0.027 0.000 0.644 140 A CB -0.994 17.992 19.000 -0.022 0.000 0.805 140 A HN 2.237 nan 8.150 nan 0.000 0.449 141 G N -1.036 107.747 108.800 -0.028 0.000 2.559 141 G HA2 0.158 4.115 3.960 -0.006 0.000 0.216 141 G HA3 0.158 4.115 3.960 -0.006 0.000 0.216 141 G C 1.117 175.993 174.900 -0.039 0.000 1.126 141 G CA 1.010 46.092 45.100 -0.031 0.000 0.778 141 G HN 0.723 nan 8.290 nan 0.000 0.543 142 G N -0.525 108.252 108.800 -0.038 0.000 3.159 142 G HA2 0.326 4.283 3.960 -0.006 0.000 0.232 142 G HA3 0.326 4.283 3.960 -0.006 0.000 0.232 142 G C 0.380 175.247 174.900 -0.056 0.000 1.116 142 G CA 0.002 45.077 45.100 -0.042 0.000 0.767 142 G HN 0.267 nan 8.290 nan 0.000 0.547 143 S N 0.253 115.915 115.700 -0.063 0.000 2.475 143 S HA 0.535 5.002 4.470 -0.006 0.000 0.281 143 S C -0.245 174.279 174.600 -0.127 0.000 1.198 143 S CA -0.339 57.813 58.200 -0.079 0.000 1.063 143 S CB 2.035 65.199 63.200 -0.060 0.000 0.972 143 S HN 0.008 nan 8.310 nan 0.000 0.486 144 V N 5.286 125.089 119.914 -0.186 0.000 2.513 144 V HA 0.499 4.615 4.120 -0.006 0.000 0.299 144 V C -0.293 175.545 176.094 -0.426 0.000 1.035 144 V CA -0.648 61.453 62.300 -0.331 0.000 0.889 144 V CB 1.371 32.930 31.823 -0.440 0.000 0.988 144 V HN 0.717 nan 8.190 nan 0.000 0.440 145 L N 4.559 125.535 121.223 -0.412 0.000 2.346 145 L HA 0.606 4.942 4.340 -0.006 0.000 0.276 145 L C -1.235 175.384 176.870 -0.419 0.000 1.006 145 L CA -0.680 53.947 54.840 -0.355 0.000 0.817 145 L CB 1.935 43.906 42.059 -0.146 0.000 1.272 145 L HN 0.539 nan 8.230 nan 0.000 0.421 146 Y N 0.693 120.976 120.300 -0.028 0.000 2.420 146 Y HA 0.634 5.183 4.550 -0.002 0.000 0.334 146 Y C 0.425 176.286 175.900 -0.066 0.000 1.094 146 Y CA -0.601 57.481 58.100 -0.030 0.000 1.126 146 Y CB 2.120 40.555 38.460 -0.042 0.000 1.217 146 Y HN 0.568 nan 8.280 nan 0.000 0.462 147 S N 0.665 116.413 115.700 0.080 0.000 2.565 147 S HA 0.667 5.133 4.470 -0.006 0.000 0.269 147 S C -1.557 173.009 174.600 -0.058 0.000 1.153 147 S CA -1.053 57.139 58.200 -0.014 0.000 0.835 147 S CB 1.029 64.261 63.200 0.053 0.000 1.122 147 S HN 0.263 nan 8.310 nan 0.000 0.462 148 F N 1.557 121.579 119.950 0.121 0.000 2.384 148 F HA 0.585 5.107 4.527 -0.009 0.000 0.338 148 F C 0.790 176.642 175.800 0.087 0.000 1.103 148 F CA -0.232 57.828 58.000 0.100 0.000 1.157 148 F CB 1.264 40.322 39.000 0.098 0.000 1.167 148 F HN 0.740 nan 8.300 nan 0.000 0.529 149 Q N 5.552 125.531 119.800 0.299 0.000 2.320 149 Q HA 0.386 4.722 4.340 -0.006 0.000 0.268 149 Q C -2.616 173.469 176.000 0.142 0.000 1.023 149 Q CA -2.078 53.833 55.803 0.179 0.000 0.744 149 Q CB 1.782 30.603 28.738 0.140 0.000 1.246 149 Q HN 0.317 nan 8.270 nan 0.000 0.462 150 P HA 0.292 nan 4.420 nan 0.000 0.275 150 P C -2.626 174.767 177.300 0.154 0.000 1.266 150 P CA -1.308 61.862 63.100 0.115 0.000 0.793 150 P CB -0.425 31.326 31.700 0.083 0.000 1.074 151 P HA 0.028 nan 4.420 nan 0.000 0.265 151 P C 0.013 177.394 177.300 0.134 0.000 1.187 151 P CA 0.461 63.662 63.100 0.168 0.000 0.766 151 P CB 0.168 31.937 31.700 0.115 0.000 0.820 152 S N 3.407 119.195 115.700 0.146 0.000 2.508 152 S HA 0.423 4.889 4.470 -0.006 0.000 0.284 152 S C -1.549 173.066 174.600 0.026 0.000 1.192 152 S CA -1.624 56.620 58.200 0.075 0.000 1.070 152 S CB 0.296 63.481 63.200 -0.026 0.000 1.004 152 S HN 0.292 nan 8.310 nan 0.000 0.493 153 P HA 0.195 nan 4.420 nan 0.000 0.249 153 P C 0.239 177.214 177.300 -0.541 0.000 1.229 153 P CA 0.396 63.343 63.100 -0.254 0.000 0.788 153 P CB -0.051 31.463 31.700 -0.310 0.000 1.072 154 F N -1.406 118.361 119.950 -0.305 0.000 2.712 154 F HA 0.299 4.822 4.527 -0.007 0.000 0.297 154 F C 0.702 175.868 175.800 -1.057 0.000 1.114 154 F CA 0.096 57.658 58.000 -0.729 0.000 1.305 154 F CB 0.280 38.653 39.000 -1.046 0.000 1.086 154 F HN -0.309 nan 8.300 nan 0.000 0.599 155 F N -0.084 119.835 119.950 -0.053 0.000 2.569 155 F HA 0.678 5.200 4.527 -0.007 0.000 0.312 155 F C 0.003 175.910 175.800 0.180 0.000 1.109 155 F CA -1.637 56.357 58.000 -0.009 0.000 0.919 155 F CB 1.014 39.900 39.000 -0.191 0.000 1.211 155 F HN -0.238 nan 8.300 nan 0.000 0.446 156 A N 3.244 126.298 122.820 0.390 0.000 2.294 156 A HA 0.892 5.209 4.320 -0.006 0.000 0.330 156 A C -1.236 176.556 177.584 0.348 0.000 1.133 156 A CA -0.768 51.472 52.037 0.339 0.000 0.836 156 A CB 1.314 20.414 19.000 0.166 0.000 1.190 156 A HN 0.867 nan 8.150 nan 0.000 0.492 157 I N 0.821 121.468 120.570 0.128 0.000 2.569 157 I HA 0.249 4.415 4.170 -0.006 0.000 0.290 157 I C -1.170 174.936 176.117 -0.018 0.000 1.088 157 I CA -0.636 60.626 61.300 -0.063 0.000 1.047 157 I CB 1.688 39.382 38.000 -0.510 0.000 1.237 157 I HN 0.725 nan 8.210 nan 0.000 0.421 158 D N 4.834 125.236 120.400 0.004 0.000 2.401 158 D HA 0.009 4.645 4.640 -0.006 0.000 0.254 158 D C 1.185 177.537 176.300 0.087 0.000 1.192 158 D CA 0.423 54.446 54.000 0.038 0.000 0.885 158 D CB 1.476 42.294 40.800 0.031 0.000 1.147 158 D HN 0.647 nan 8.370 nan 0.000 0.478 159 S N 3.100 118.854 115.700 0.090 0.000 2.423 159 S HA -0.105 4.362 4.470 -0.006 0.000 0.231 159 S C 1.673 176.375 174.600 0.170 0.000 1.014 159 S CA 0.850 59.125 58.200 0.125 0.000 0.965 159 S CB 0.077 63.307 63.200 0.050 0.000 0.785 159 S HN 0.479 nan 8.310 nan 0.000 0.495 160 A N 2.009 124.910 122.820 0.135 0.000 1.924 160 A HA 0.315 4.631 4.320 -0.006 0.000 0.211 160 A C 2.314 180.023 177.584 0.208 0.000 1.198 160 A CA 0.360 52.472 52.037 0.125 0.000 0.657 160 A CB -0.162 18.873 19.000 0.058 0.000 0.852 160 A HN 0.516 nan 8.150 nan 0.000 0.454 161 R N -1.476 119.109 120.500 0.142 0.000 2.254 161 R HA 0.243 4.579 4.340 -0.006 0.000 0.195 161 R C 1.258 177.542 176.300 -0.026 0.000 0.957 161 R CA 0.585 56.728 56.100 0.071 0.000 1.024 161 R CB 0.121 30.436 30.300 0.025 0.000 0.952 161 R HN 0.651 nan 8.270 nan 0.000 0.484 162 G N 1.634 110.375 108.800 -0.098 0.000 2.162 162 G HA2 -0.273 3.683 3.960 -0.006 0.000 0.260 162 G HA3 -0.273 3.683 3.960 -0.006 0.000 0.260 162 G C 0.174 174.931 174.900 -0.238 0.000 0.976 162 G CA -0.086 44.746 45.100 -0.446 0.000 0.655 162 G HN 0.223 nan 8.290 nan 0.000 0.533 163 I N 1.169 121.676 120.570 -0.105 0.000 2.416 163 I HA 0.336 4.502 4.170 -0.006 0.000 0.288 163 I C 0.680 176.805 176.117 0.013 0.000 1.051 163 I CA -0.656 60.617 61.300 -0.044 0.000 1.375 163 I CB 1.364 39.354 38.000 -0.018 0.000 1.407 163 I HN -0.117 nan 8.210 nan 0.000 0.516 164 V N 5.587 125.547 119.914 0.076 0.000 2.439 164 V HA 0.408 4.524 4.120 -0.006 0.000 0.282 164 V C 0.364 176.579 176.094 0.201 0.000 1.039 164 V CA -0.386 62.026 62.300 0.186 0.000 0.913 164 V CB 1.493 33.469 31.823 0.255 0.000 0.983 164 V HN 0.881 nan 8.190 nan 0.000 0.460 165 T N 1.398 116.096 114.554 0.239 0.000 2.908 165 T HA 0.695 5.042 4.350 -0.006 0.000 0.290 165 T C -0.582 174.263 174.700 0.241 0.000 1.034 165 T CA -0.780 61.438 62.100 0.196 0.000 1.010 165 T CB 1.724 70.662 68.868 0.117 0.000 1.068 165 T HN 0.237 nan 8.240 nan 0.000 0.481 166 V N 3.319 123.330 119.914 0.162 0.000 2.555 166 V HA 0.275 4.392 4.120 -0.006 0.000 0.286 166 V C 1.236 177.293 176.094 -0.061 0.000 1.044 166 V CA -0.210 62.090 62.300 -0.000 0.000 1.026 166 V CB 0.408 32.239 31.823 0.014 0.000 0.981 166 V HN 0.956 nan 8.190 nan 0.000 0.480 167 I N 1.332 121.802 120.570 -0.167 0.000 4.240 167 I HA 0.482 4.648 4.170 -0.006 0.000 0.331 167 I C 0.300 176.306 176.117 -0.185 0.000 1.381 167 I CA 0.063 61.284 61.300 -0.130 0.000 1.136 167 I CB 0.420 38.366 38.000 -0.090 0.000 1.137 167 I HN 0.639 nan 8.210 nan 0.000 0.411 168 Q N 2.274 121.936 119.800 -0.229 0.000 2.340 168 Q HA 0.286 4.622 4.340 -0.006 0.000 0.276 168 Q C -0.993 174.978 176.000 -0.048 0.000 1.048 168 Q CA -0.626 55.046 55.803 -0.219 0.000 0.832 168 Q CB 2.538 30.943 28.738 -0.555 0.000 1.373 168 Q HN 0.346 nan 8.270 nan 0.000 0.409 169 E N 2.858 123.058 120.200 0.001 0.000 2.529 169 E HA 0.045 4.391 4.350 -0.006 0.000 0.259 169 E C -0.937 175.778 176.600 0.191 0.000 0.966 169 E CA 0.121 56.563 56.400 0.070 0.000 0.937 169 E CB 0.513 30.245 29.700 0.053 0.000 0.923 169 E HN 0.449 nan 8.360 nan 0.000 0.468 170 L N 3.412 124.721 121.223 0.142 0.000 2.416 170 L HA 0.397 4.733 4.340 -0.006 0.000 0.262 170 L C -0.036 176.907 176.870 0.121 0.000 1.093 170 L CA -0.466 54.455 54.840 0.135 0.000 0.801 170 L CB 0.921 43.043 42.059 0.105 0.000 1.191 170 L HN 0.570 nan 8.230 nan 0.000 0.459 171 D N -1.090 119.367 120.400 0.095 0.000 2.365 171 D HA 0.066 4.702 4.640 -0.006 0.000 0.235 171 D C 0.005 176.347 176.300 0.070 0.000 1.368 171 D CA -0.499 53.556 54.000 0.092 0.000 1.001 171 D CB 0.726 41.573 40.800 0.079 0.000 1.364 171 D HN 0.440 nan 8.370 nan 0.000 0.577 172 Y N 3.138 123.436 120.300 -0.003 0.000 2.207 172 Y HA -0.185 4.361 4.550 -0.007 0.000 0.287 172 Y C 1.428 177.304 175.900 -0.039 0.000 1.156 172 Y CA 1.915 60.001 58.100 -0.024 0.000 1.182 172 Y CB 0.410 38.865 38.460 -0.009 0.000 0.979 172 Y HN 0.384 nan 8.280 nan 0.000 0.521 173 E N -0.790 119.470 120.200 0.099 0.000 2.333 173 E HA -0.109 4.238 4.350 -0.006 0.000 0.198 173 E C 1.923 178.477 176.600 -0.078 0.000 1.007 173 E CA 1.088 57.503 56.400 0.026 0.000 0.845 173 E CB -0.079 29.666 29.700 0.075 0.000 0.766 173 E HN 0.410 nan 8.360 nan 0.000 0.507 174 V N -0.987 118.865 119.914 -0.103 0.000 2.627 174 V HA 0.095 4.211 4.120 -0.006 0.000 0.239 174 V C 0.626 176.579 176.094 -0.234 0.000 1.077 174 V CA 0.972 63.198 62.300 -0.123 0.000 1.103 174 V CB 0.642 32.431 31.823 -0.058 0.000 0.802 174 V HN 0.029 nan 8.190 nan 0.000 0.482 175 T N -0.077 114.287 114.554 -0.316 0.000 2.881 175 T HA 0.371 4.718 4.350 -0.006 0.000 0.291 175 T C 0.002 174.392 174.700 -0.517 0.000 0.990 175 T CA -0.339 61.472 62.100 -0.481 0.000 0.976 175 T CB 2.178 70.615 68.868 -0.719 0.000 0.970 175 T HN 0.116 nan 8.240 nan 0.000 0.438 176 Q N 1.302 120.768 119.800 -0.556 0.000 2.396 176 Q HA 0.576 4.912 4.340 -0.006 0.000 0.209 176 Q C 0.423 176.274 176.000 -0.249 0.000 0.906 176 Q CA 0.121 55.604 55.803 -0.533 0.000 0.927 176 Q CB 0.790 29.138 28.738 -0.651 0.000 1.069 176 Q HN 0.776 nan 8.270 nan 0.000 0.523 177 A N -0.399 122.214 122.820 -0.344 0.000 2.566 177 A HA 0.654 4.971 4.320 -0.006 0.000 0.297 177 A C -1.879 175.466 177.584 -0.398 0.000 1.059 177 A CA -0.699 51.204 52.037 -0.222 0.000 0.691 177 A CB 0.750 19.669 19.000 -0.135 0.000 1.282 177 A HN 0.136 nan 8.150 nan 0.000 0.401 178 Y N 1.058 121.280 120.300 -0.131 0.000 2.409 178 Y HA 0.578 5.124 4.550 -0.007 0.000 0.339 178 Y C 0.166 175.965 175.900 -0.168 0.000 1.033 178 Y CA -0.558 57.455 58.100 -0.146 0.000 1.094 178 Y CB 2.115 40.488 38.460 -0.145 0.000 1.210 178 Y HN 0.529 nan 8.280 nan 0.000 0.456 179 Q N 3.950 123.749 119.800 -0.002 0.000 2.401 179 Q HA 0.350 4.686 4.340 -0.006 0.000 0.260 179 Q C -1.579 174.395 176.000 -0.043 0.000 1.034 179 Q CA -0.740 55.035 55.803 -0.047 0.000 0.737 179 Q CB 1.761 30.470 28.738 -0.050 0.000 1.227 179 Q HN 0.523 nan 8.270 nan 0.000 0.488 180 L N 1.652 122.820 121.223 -0.092 0.000 2.289 180 L HA 0.415 4.751 4.340 -0.006 0.000 0.285 180 L C 0.597 177.488 176.870 0.035 0.000 1.049 180 L CA -0.085 54.696 54.840 -0.099 0.000 0.804 180 L CB 1.163 43.014 42.059 -0.346 0.000 1.195 180 L HN 0.281 nan 8.230 nan 0.000 0.428 181 T N 2.728 117.341 114.554 0.099 0.000 2.729 181 T HA 0.442 4.789 4.350 -0.006 0.000 0.296 181 T C 0.117 174.975 174.700 0.264 0.000 0.928 181 T CA -0.392 61.783 62.100 0.125 0.000 1.045 181 T CB 0.702 69.626 68.868 0.093 0.000 0.902 181 T HN 0.240 nan 8.240 nan 0.000 0.500 182 V N 5.066 125.090 119.914 0.184 0.000 2.407 182 V HA 0.338 4.454 4.120 -0.006 0.000 0.278 182 V C 0.494 176.712 176.094 0.207 0.000 1.037 182 V CA -1.005 61.401 62.300 0.175 0.000 0.900 182 V CB 1.192 33.068 31.823 0.088 0.000 0.983 182 V HN 0.781 nan 8.190 nan 0.000 0.459 183 N N 3.615 122.455 118.700 0.233 0.000 2.419 183 N HA 0.550 5.286 4.740 -0.006 0.000 0.277 183 N C -0.621 175.058 175.510 0.282 0.000 1.006 183 N CA -0.282 52.911 53.050 0.238 0.000 0.923 183 N CB 1.987 40.560 38.487 0.143 0.000 1.140 183 N HN 0.791 nan 8.380 nan 0.000 0.488 184 A N 2.984 125.978 122.820 0.289 0.000 2.287 184 A HA 0.587 4.904 4.320 -0.006 0.000 0.317 184 A C -0.459 177.082 177.584 -0.073 0.000 1.220 184 A CA -0.434 51.596 52.037 -0.011 0.000 0.835 184 A CB 0.609 19.439 19.000 -0.282 0.000 1.180 184 A HN 0.583 nan 8.150 nan 0.000 0.500 185 T N 2.418 116.896 114.554 -0.127 0.000 2.848 185 T HA 0.490 4.836 4.350 -0.006 0.000 0.285 185 T C -0.465 174.157 174.700 -0.131 0.000 0.995 185 T CA -0.484 61.562 62.100 -0.090 0.000 0.970 185 T CB 1.308 70.150 68.868 -0.044 0.000 0.976 185 T HN 0.841 nan 8.240 nan 0.000 0.441 186 D N 1.633 121.971 120.400 -0.104 0.000 2.398 186 D HA 0.122 4.758 4.640 -0.006 0.000 0.247 186 D C 0.467 176.725 176.300 -0.072 0.000 1.227 186 D CA -0.469 53.472 54.000 -0.099 0.000 0.980 186 D CB 0.696 41.448 40.800 -0.081 0.000 1.106 186 D HN 0.419 nan 8.370 nan 0.000 0.493 187 Q N -0.982 118.781 119.800 -0.063 0.000 2.175 187 Q HA 0.109 4.445 4.340 -0.006 0.000 0.225 187 Q C -0.736 175.244 176.000 -0.032 0.000 0.837 187 Q CA -0.372 55.403 55.803 -0.047 0.000 1.032 187 Q CB 0.286 28.995 28.738 -0.049 0.000 1.137 187 Q HN 0.538 nan 8.270 nan 0.000 0.483 188 D N 1.046 121.428 120.400 -0.030 0.000 2.493 188 D HA -0.061 4.575 4.640 -0.006 0.000 0.240 188 D C 0.872 177.163 176.300 -0.015 0.000 1.142 188 D CA 0.621 54.609 54.000 -0.020 0.000 0.872 188 D CB 0.901 41.691 40.800 -0.017 0.000 1.173 188 D HN -0.062 nan 8.370 nan 0.000 0.467 189 K N 1.829 122.223 120.400 -0.011 0.000 2.217 189 K HA -0.080 4.236 4.320 -0.006 0.000 0.202 189 K C 1.575 178.172 176.600 -0.005 0.000 1.051 189 K CA 0.819 57.101 56.287 -0.008 0.000 0.952 189 K CB 0.133 32.630 32.500 -0.006 0.000 0.736 189 K HN 0.401 nan 8.250 nan 0.000 0.453 190 T N -0.617 113.935 114.554 -0.004 0.000 3.042 190 T HA 0.013 4.359 4.350 -0.006 0.000 0.245 190 T C 0.366 175.066 174.700 -0.001 0.000 1.029 190 T CA 0.349 62.449 62.100 -0.001 0.000 1.120 190 T CB 0.344 69.213 68.868 0.001 0.000 0.917 190 T HN -0.107 nan 8.240 nan 0.000 0.467 191 R N 2.228 122.727 120.500 -0.002 0.000 2.687 191 R HA 0.407 4.744 4.340 -0.006 0.000 0.264 191 R C -3.052 173.244 176.300 -0.006 0.000 1.715 191 R CA -1.642 54.457 56.100 -0.002 0.000 1.633 191 R CB 1.061 31.362 30.300 0.001 0.000 1.353 191 R HN 0.446 nan 8.270 nan 0.000 0.653 192 P HA 0.230 nan 4.420 nan 0.000 0.269 192 P C -0.446 176.847 177.300 -0.012 0.000 1.209 192 P CA -0.037 63.054 63.100 -0.015 0.000 0.776 192 P CB 0.991 32.681 31.700 -0.017 0.000 0.876 193 L N 1.375 122.587 121.223 -0.018 0.000 2.354 193 L HA 0.478 4.814 4.340 -0.006 0.000 0.269 193 L C 0.325 177.184 176.870 -0.017 0.000 1.005 193 L CA -0.519 54.314 54.840 -0.013 0.000 0.819 193 L CB 2.128 44.179 42.059 -0.013 0.000 1.311 193 L HN 0.328 nan 8.230 nan 0.000 0.423 194 S N 0.029 115.729 115.700 0.001 0.000 2.568 194 S HA 0.769 5.236 4.470 -0.006 0.000 0.293 194 S C -0.729 173.897 174.600 0.043 0.000 1.089 194 S CA -0.623 57.586 58.200 0.016 0.000 0.945 194 S CB 2.333 65.552 63.200 0.032 0.000 1.077 194 S HN 0.577 nan 8.310 nan 0.000 0.485 195 T N 2.111 116.717 114.554 0.088 0.000 2.912 195 T HA 0.555 4.901 4.350 -0.006 0.000 0.299 195 T C -0.941 173.935 174.700 0.293 0.000 1.052 195 T CA -0.572 61.629 62.100 0.168 0.000 0.996 195 T CB 0.805 69.777 68.868 0.173 0.000 1.070 195 T HN 0.370 nan 8.240 nan 0.000 0.465 196 L N 1.838 123.190 121.223 0.214 0.000 2.331 196 L HA 0.926 5.263 4.340 -0.006 0.000 0.275 196 L C 0.000 176.858 176.870 -0.020 0.000 1.022 196 L CA -1.029 53.895 54.840 0.139 0.000 0.812 196 L CB 1.560 43.659 42.059 0.067 0.000 1.257 196 L HN 0.781 nan 8.230 nan 0.000 0.435 197 A N 1.849 124.514 122.820 -0.258 0.000 2.539 197 A HA 0.445 4.761 4.320 -0.006 0.000 0.296 197 A C -1.372 176.056 177.584 -0.259 0.000 1.073 197 A CA -0.686 51.061 52.037 -0.484 0.000 0.700 197 A CB 1.783 20.014 19.000 -1.282 0.000 1.296 197 A HN 0.757 nan 8.150 nan 0.000 0.405 198 N N 0.662 119.239 118.700 -0.204 0.000 2.498 198 N HA 0.482 5.218 4.740 -0.006 0.000 0.287 198 N C -1.632 173.836 175.510 -0.070 0.000 1.097 198 N CA -0.337 52.649 53.050 -0.107 0.000 0.973 198 N CB 1.219 39.648 38.487 -0.096 0.000 1.153 198 N HN 0.564 nan 8.380 nan 0.000 0.472 199 L N 3.040 124.226 121.223 -0.061 0.000 2.343 199 L HA 0.556 4.893 4.340 -0.006 0.000 0.278 199 L C -0.828 175.920 176.870 -0.203 0.000 0.996 199 L CA -0.593 54.154 54.840 -0.156 0.000 0.831 199 L CB 1.015 42.956 42.059 -0.196 0.000 1.232 199 L HN 0.548 nan 8.230 nan 0.000 0.413 200 A N 6.613 129.315 122.820 -0.196 0.000 2.289 200 A HA 0.706 5.022 4.320 -0.006 0.000 0.298 200 A C -0.424 177.042 177.584 -0.196 0.000 1.208 200 A CA -0.296 51.648 52.037 -0.155 0.000 0.845 200 A CB -0.047 18.894 19.000 -0.097 0.000 1.125 200 A HN 0.706 nan 8.150 nan 0.000 0.517 201 I N 4.455 124.928 120.570 -0.162 0.000 2.382 201 I HA 0.246 4.412 4.170 -0.006 0.000 0.285 201 I C -0.749 175.375 176.117 0.012 0.000 1.007 201 I CA -0.519 60.697 61.300 -0.140 0.000 1.142 201 I CB 1.229 39.023 38.000 -0.344 0.000 1.289 201 I HN 0.404 nan 8.210 nan 0.000 0.453 202 I N 6.788 127.368 120.570 0.017 0.000 2.331 202 I HA 0.321 4.488 4.170 -0.006 0.000 0.292 202 I C 0.169 176.350 176.117 0.106 0.000 0.998 202 I CA -0.591 60.739 61.300 0.051 0.000 1.267 202 I CB 1.301 39.322 38.000 0.035 0.000 1.386 202 I HN 0.316 nan 8.210 nan 0.000 0.476 203 I N 5.631 126.292 120.570 0.152 0.000 2.331 203 I HA 0.173 4.339 4.170 -0.006 0.000 0.292 203 I C 0.709 176.977 176.117 0.252 0.000 0.998 203 I CA -0.301 61.131 61.300 0.221 0.000 1.267 203 I CB 0.897 39.053 38.000 0.258 0.000 1.386 203 I HN 0.449 nan 8.210 nan 0.000 0.476 204 T N 5.010 119.643 114.554 0.132 0.000 2.814 204 T HA 0.038 4.384 4.350 -0.006 0.000 0.297 204 T C 0.151 174.781 174.700 -0.116 0.000 0.956 204 T CA -0.178 61.926 62.100 0.006 0.000 1.123 204 T CB 0.375 69.243 68.868 -0.000 0.000 0.902 204 T HN 0.408 nan 8.240 nan 0.000 0.528 205 D N 3.935 124.027 120.400 -0.513 0.000 2.401 205 D HA 0.085 4.721 4.640 -0.006 0.000 0.254 205 D C -0.056 176.065 176.300 -0.298 0.000 1.192 205 D CA -0.122 53.432 54.000 -0.744 0.000 0.885 205 D CB 0.383 40.379 40.800 -1.339 0.000 1.147 205 D HN 0.185 nan 8.370 nan 0.000 0.478 206 M N 2.348 121.857 119.600 -0.151 0.000 2.478 206 M HA 0.210 4.686 4.480 -0.006 0.000 0.327 206 M C 0.246 176.507 176.300 -0.065 0.000 1.187 206 M CA -0.538 54.714 55.300 -0.079 0.000 1.022 206 M CB 1.313 33.897 32.600 -0.027 0.000 1.629 206 M HN 0.309 nan 8.290 nan 0.000 0.461 207 Q N 2.398 122.170 119.800 -0.047 0.000 2.513 207 Q HA 0.062 4.399 4.340 -0.006 0.000 0.227 207 Q C -0.425 175.567 176.000 -0.013 0.000 1.257 207 Q CA 0.036 55.820 55.803 -0.032 0.000 0.915 207 Q CB -0.119 28.601 28.738 -0.029 0.000 1.507 207 Q HN 0.468 nan 8.270 nan 0.000 0.543 208 D N 1.708 122.105 120.400 -0.004 0.000 2.720 208 D HA 0.045 4.681 4.640 -0.006 0.000 0.285 208 D C 0.051 176.359 176.300 0.014 0.000 1.359 208 D CA -0.409 53.596 54.000 0.008 0.000 0.818 208 D CB 0.065 40.875 40.800 0.017 0.000 1.108 208 D HN 0.329 nan 8.370 nan 0.000 0.474 209 M N 1.422 121.028 119.600 0.010 0.000 2.252 209 M HA 0.232 4.708 4.480 -0.006 0.000 0.348 209 M C 0.430 176.737 176.300 0.011 0.000 1.334 209 M CA 0.540 55.847 55.300 0.012 0.000 1.071 209 M CB 0.377 32.982 32.600 0.009 0.000 1.763 209 M HN 0.285 nan 8.290 nan 0.000 0.452 210 D N 0.000 120.408 120.400 0.013 0.000 6.856 210 D HA 0.000 4.636 4.640 -0.006 0.000 0.175 210 D CA 0.000 54.007 54.000 0.012 0.000 0.868 210 D CB 0.000 nan 40.800 nan 0.000 0.688 210 D HN 0.000 nan 8.370 nan 0.000 0.683