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 2rdh_1_B DATA FIRST_RESID 6 DATA SEQUENCE RSQATQDLSE YYNRPYFDLR NLSGYREGNT VTFINHYQQT DVKLEGKDKD DATA SEQUENCE KIKDGNNENL DVFVVREGSG RQADNNSIGG ITKTNRTQHI XTVQNVNLLV DATA SEQUENCE SKSTGQHTTS VTSTNYSIYK EEISLKELDF KLRKHLIDKH DLYKTEPKDS DATA SEQUENCE KIRVTMKNGD FYTFELNKKL QTHRMGDVID GRNIEKIEVN L 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 6 R HA 0.000 nan 4.340 nan 0.000 0.208 6 R C 0.000 176.315 176.300 0.024 0.000 0.893 6 R CA 0.000 56.119 56.100 0.032 0.000 0.921 6 R CB 0.000 30.326 30.300 0.043 0.000 0.687 7 S N 0.814 116.528 115.700 0.024 0.000 2.566 7 S HA -0.085 4.385 4.470 0.001 0.000 0.280 7 S C 1.046 175.651 174.600 0.008 0.000 1.343 7 S CA -0.067 58.142 58.200 0.016 0.000 1.036 7 S CB 1.378 64.588 63.200 0.016 0.000 0.866 7 S HN 0.743 nan 8.310 nan 0.000 0.526 8 Q N 2.354 122.157 119.800 0.004 0.000 2.135 8 Q HA -0.047 4.293 4.340 0.001 0.000 0.204 8 Q C 2.223 178.215 176.000 -0.013 0.000 0.981 8 Q CA 2.311 58.114 55.803 -0.001 0.000 0.856 8 Q CB -1.088 27.650 28.738 0.000 0.000 0.902 8 Q HN 0.956 nan 8.270 nan 0.000 0.425 9 A N -1.044 121.767 122.820 -0.015 0.000 1.902 9 A HA -0.161 4.159 4.320 0.001 0.000 0.217 9 A C 2.284 179.830 177.584 -0.065 0.000 1.181 9 A CA 1.937 53.956 52.037 -0.031 0.000 0.623 9 A CB -0.921 18.068 19.000 -0.018 0.000 0.818 9 A HN 0.465 nan 8.150 nan 0.000 0.443 10 T N -0.001 114.524 114.554 -0.048 0.000 2.737 10 T HA -0.143 4.208 4.350 0.001 0.000 0.265 10 T C 2.061 176.697 174.700 -0.106 0.000 1.038 10 T CA 1.592 63.643 62.100 -0.082 0.000 1.144 10 T CB -0.277 68.608 68.868 0.027 0.000 0.866 10 T HN 0.607 nan 8.240 nan 0.000 0.434 11 Q N 0.742 120.521 119.800 -0.034 0.000 2.152 11 Q HA -0.169 4.172 4.340 0.001 0.000 0.206 11 Q C 2.034 178.016 176.000 -0.030 0.000 0.985 11 Q CA 1.438 57.233 55.803 -0.013 0.000 0.863 11 Q CB -0.195 28.546 28.738 0.005 0.000 0.904 11 Q HN 0.482 nan 8.270 nan 0.000 0.422 12 D N 0.492 120.865 120.400 -0.045 0.000 2.117 12 D HA -0.101 4.540 4.640 0.001 0.000 0.198 12 D C 1.970 178.244 176.300 -0.043 0.000 0.982 12 D CA 0.829 54.811 54.000 -0.030 0.000 0.828 12 D CB -0.117 40.663 40.800 -0.033 0.000 0.967 12 D HN 0.212 nan 8.370 nan 0.000 0.464 13 L N 0.464 121.586 121.223 -0.167 0.000 2.046 13 L HA -0.166 4.174 4.340 0.001 0.000 0.208 13 L C 2.597 179.373 176.870 -0.156 0.000 1.077 13 L CA 0.940 55.624 54.840 -0.259 0.000 0.747 13 L CB -0.430 41.174 42.059 -0.758 0.000 0.896 13 L HN -0.007 nan 8.230 nan 0.000 0.432 14 S N -0.498 115.075 115.700 -0.212 0.000 2.359 14 S HA -0.260 4.210 4.470 0.001 0.000 0.224 14 S C 2.065 176.735 174.600 0.117 0.000 1.035 14 S CA 1.685 59.941 58.200 0.094 0.000 1.018 14 S CB -0.249 63.021 63.200 0.116 0.000 0.876 14 S HN 0.413 nan 8.310 nan 0.000 0.448 15 E N -0.295 119.950 120.200 0.076 0.000 2.077 15 E HA -0.194 4.157 4.350 0.001 0.000 0.193 15 E C 1.882 178.540 176.600 0.097 0.000 0.989 15 E CA 1.457 57.904 56.400 0.079 0.000 0.800 15 E CB -0.561 29.177 29.700 0.064 0.000 0.746 15 E HN 0.744 nan 8.360 nan 0.000 0.452 16 Y N 0.007 120.297 120.300 -0.017 0.000 2.145 16 Y HA -0.242 4.308 4.550 0.000 0.000 0.286 16 Y C 1.840 177.698 175.900 -0.069 0.000 1.145 16 Y CA 2.019 60.075 58.100 -0.073 0.000 1.148 16 Y CB -0.585 37.747 38.460 -0.213 0.000 0.981 16 Y HN 0.069 nan 8.280 nan 0.000 0.507 17 Y N -0.217 120.108 120.300 0.042 0.000 2.529 17 Y HA -0.010 4.540 4.550 0.001 0.000 0.290 17 Y C 1.738 177.468 175.900 -0.283 0.000 1.177 17 Y CA 0.413 58.333 58.100 -0.300 0.000 1.305 17 Y CB -0.110 38.278 38.460 -0.119 0.000 1.047 17 Y HN 0.201 nan 8.280 nan 0.000 0.522 18 N N 0.317 119.040 118.700 0.038 0.000 2.336 18 N HA 0.031 4.772 4.740 0.001 0.000 0.189 18 N C 0.161 175.712 175.510 0.068 0.000 1.113 18 N CA 0.146 53.227 53.050 0.052 0.000 0.858 18 N CB 0.206 38.731 38.487 0.063 0.000 0.970 18 N HN 0.292 nan 8.380 nan 0.000 0.471 19 R N 1.823 122.372 120.500 0.083 0.000 2.679 19 R HA 0.104 4.444 4.340 0.001 0.000 0.268 19 R C -2.018 174.336 176.300 0.089 0.000 1.044 19 R CA -0.887 55.249 56.100 0.060 0.000 1.105 19 R CB -0.134 30.138 30.300 -0.048 0.000 0.989 19 R HN 0.097 nan 8.270 nan 0.000 0.447 20 P HA -0.047 nan 4.420 nan 0.000 0.269 20 P C -1.361 175.568 177.300 -0.619 0.000 1.215 20 P CA 0.230 63.093 63.100 -0.395 0.000 0.780 20 P CB 0.372 31.765 31.700 -0.512 0.000 0.898 21 Y N -0.506 119.299 120.300 -0.825 0.000 2.587 21 Y HA 0.773 5.324 4.550 0.000 0.000 0.337 21 Y C -1.119 173.959 175.900 -1.370 0.000 1.065 21 Y CA -1.647 55.792 58.100 -1.103 0.000 1.126 21 Y CB 1.133 38.924 38.460 -1.115 0.000 1.279 21 Y HN 0.099 nan 8.280 nan 0.000 0.489 22 F N 1.236 120.961 119.950 -0.375 0.000 2.577 22 F HA 0.254 4.781 4.527 0.000 0.000 0.344 22 F C -0.811 174.859 175.800 -0.217 0.000 1.145 22 F CA -0.993 56.845 58.000 -0.270 0.000 0.996 22 F CB 1.467 40.321 39.000 -0.243 0.000 1.248 22 F HN 0.525 nan 8.300 nan 0.000 0.447 23 D N 5.060 125.501 120.400 0.068 0.000 2.441 23 D HA 0.294 4.935 4.640 0.001 0.000 0.221 23 D C -0.709 175.631 176.300 0.066 0.000 1.156 23 D CA 0.002 54.066 54.000 0.107 0.000 0.896 23 D CB 0.483 41.443 40.800 0.268 0.000 1.028 23 D HN 0.436 nan 8.370 nan 0.000 0.509 24 L N 4.321 125.550 121.223 0.009 0.000 2.276 24 L HA 0.463 4.803 4.340 0.001 0.000 0.286 24 L C 0.664 177.529 176.870 -0.008 0.000 1.061 24 L CA -0.856 53.971 54.840 -0.021 0.000 0.807 24 L CB 0.956 42.953 42.059 -0.104 0.000 1.177 24 L HN 0.060 nan 8.230 nan 0.000 0.429 25 R N 3.108 123.620 120.500 0.019 0.000 2.338 25 R HA 0.222 4.562 4.340 0.001 0.000 0.317 25 R C -0.150 176.180 176.300 0.049 0.000 0.968 25 R CA -0.869 55.253 56.100 0.036 0.000 0.849 25 R CB 0.906 31.229 30.300 0.038 0.000 1.128 25 R HN 0.638 nan 8.270 nan 0.000 0.448 26 N N 1.336 120.074 118.700 0.063 0.000 2.753 26 N HA -0.170 4.571 4.740 0.001 0.000 0.252 26 N C -1.216 174.353 175.510 0.098 0.000 1.071 26 N CA 0.691 53.788 53.050 0.077 0.000 0.690 26 N CB -0.907 37.619 38.487 0.064 0.000 0.906 26 N HN 0.670 nan 8.380 nan 0.000 0.552 27 L N -2.816 118.491 121.223 0.140 0.000 2.303 27 L HA 0.861 5.201 4.340 0.001 0.000 0.256 27 L C -0.074 176.952 176.870 0.260 0.000 1.034 27 L CA -1.030 53.924 54.840 0.189 0.000 0.832 27 L CB 1.804 43.989 42.059 0.210 0.000 1.403 27 L HN -0.032 nan 8.230 nan 0.000 0.419 28 S N -0.516 115.309 115.700 0.208 0.000 2.578 28 S HA 0.806 5.277 4.470 0.001 0.000 0.283 28 S C -0.006 174.568 174.600 -0.044 0.000 1.195 28 S CA -0.248 58.017 58.200 0.109 0.000 1.050 28 S CB 1.467 64.703 63.200 0.059 0.000 1.012 28 S HN 0.990 nan 8.310 nan 0.000 0.511 29 G N 0.672 109.276 108.800 -0.328 0.000 2.542 29 G HA2 0.558 4.519 3.960 0.001 0.000 0.311 29 G HA3 0.558 4.519 3.960 0.001 0.000 0.311 29 G C -2.005 172.664 174.900 -0.386 0.000 1.298 29 G CA -0.524 44.004 45.100 -0.954 0.000 0.973 29 G HN 0.601 nan 8.290 nan 0.000 0.487 30 Y N 2.082 122.138 120.300 -0.407 0.000 2.334 30 Y HA 0.551 5.101 4.550 -0.000 0.000 0.336 30 Y C 0.581 176.376 175.900 -0.175 0.000 0.960 30 Y CA -1.000 56.971 58.100 -0.215 0.000 1.164 30 Y CB 1.189 39.561 38.460 -0.148 0.000 1.155 30 Y HN 0.528 nan 8.280 nan 0.000 0.478 31 R N 5.110 125.327 120.500 -0.472 0.000 2.254 31 R HA 0.281 4.622 4.340 0.001 0.000 0.318 31 R C -1.121 175.011 176.300 -0.279 0.000 1.031 31 R CA -0.218 55.712 56.100 -0.283 0.000 0.905 31 R CB 0.723 30.890 30.300 -0.221 0.000 1.050 31 R HN 0.653 nan 8.270 nan 0.000 0.456 32 E N 3.466 123.628 120.200 -0.064 0.000 2.274 32 E HA 0.270 4.621 4.350 0.001 0.000 0.269 32 E C -0.064 176.540 176.600 0.006 0.000 0.891 32 E CA 0.344 56.750 56.400 0.011 0.000 0.784 32 E CB 1.689 31.474 29.700 0.141 0.000 1.225 32 E HN 0.927 nan 8.360 nan 0.000 0.412 33 G N 5.120 113.918 108.800 -0.004 0.000 2.596 33 G HA2 -0.349 3.611 3.960 0.001 0.000 0.295 33 G HA3 -0.349 3.611 3.960 0.001 0.000 0.295 33 G C 0.429 175.325 174.900 -0.006 0.000 1.240 33 G CA 0.333 45.433 45.100 -0.001 0.000 0.985 33 G HN 0.595 nan 8.290 nan 0.000 0.555 34 N N 1.533 120.236 118.700 0.006 0.000 2.327 34 N HA 0.275 5.015 4.740 0.001 0.000 0.231 34 N C -0.063 175.459 175.510 0.021 0.000 1.130 34 N CA 0.811 53.868 53.050 0.011 0.000 0.845 34 N CB 0.499 38.997 38.487 0.017 0.000 1.073 34 N HN 0.520 nan 8.380 nan 0.000 0.496 35 T N 0.019 114.584 114.554 0.018 0.000 2.841 35 T HA 0.445 4.795 4.350 0.001 0.000 0.283 35 T C -0.117 174.593 174.700 0.016 0.000 1.000 35 T CA -0.491 61.628 62.100 0.032 0.000 0.977 35 T CB 2.495 71.386 68.868 0.038 0.000 0.979 35 T HN -0.290 nan 8.240 nan 0.000 0.446 36 V N 3.437 123.369 119.914 0.030 0.000 2.370 36 V HA 0.466 4.586 4.120 0.001 0.000 0.283 36 V C 0.296 176.362 176.094 -0.047 0.000 1.023 36 V CA -0.727 61.545 62.300 -0.047 0.000 0.857 36 V CB 1.512 33.310 31.823 -0.041 0.000 0.985 36 V HN 0.962 nan 8.190 nan 0.000 0.443 37 T N 5.692 120.173 114.554 -0.121 0.000 2.795 37 T HA 0.663 5.013 4.350 0.001 0.000 0.282 37 T C -0.679 173.869 174.700 -0.253 0.000 0.980 37 T CA -0.012 62.056 62.100 -0.053 0.000 1.012 37 T CB 0.550 69.425 68.868 0.011 0.000 0.936 37 T HN 0.319 nan 8.240 nan 0.000 0.457 38 F N 2.868 122.842 119.950 0.041 0.000 2.444 38 F HA 0.632 5.160 4.527 0.002 0.000 0.342 38 F C 0.118 175.927 175.800 0.016 0.000 1.121 38 F CA -1.101 56.920 58.000 0.035 0.000 0.997 38 F CB 1.020 40.037 39.000 0.028 0.000 1.130 38 F HN 0.318 nan 8.300 nan 0.000 0.454 39 I N 3.419 124.078 120.570 0.148 0.000 2.545 39 I HA 0.451 4.621 4.170 0.001 0.000 0.292 39 I C -0.955 175.208 176.117 0.076 0.000 1.040 39 I CA -0.706 60.641 61.300 0.078 0.000 1.068 39 I CB 2.172 40.183 38.000 0.019 0.000 1.251 39 I HN 0.683 nan 8.210 nan 0.000 0.424 40 N N 1.173 119.909 118.700 0.060 0.000 2.831 40 N HA 0.257 4.997 4.740 0.001 0.000 0.276 40 N C 0.440 175.949 175.510 -0.001 0.000 1.416 40 N CA -0.788 52.294 53.050 0.053 0.000 0.799 40 N CB 0.461 39.011 38.487 0.106 0.000 1.554 40 N HN 0.541 nan 8.380 nan 0.000 0.541 41 H N -1.556 117.411 119.070 -0.171 0.000 2.457 41 H HA -0.051 4.506 4.556 0.001 0.000 0.297 41 H C 0.260 175.394 175.328 -0.324 0.000 1.092 41 H CA 1.942 57.794 56.048 -0.327 0.000 1.309 41 H CB 0.017 29.445 29.762 -0.556 0.000 1.382 41 H HN 0.625 nan 8.280 nan 0.000 0.535 42 Y N -1.904 118.382 120.300 -0.024 0.000 2.524 42 Y HA 0.202 4.752 4.550 0.000 0.000 0.270 42 Y C 0.628 176.469 175.900 -0.098 0.000 1.094 42 Y CA -0.037 58.019 58.100 -0.073 0.000 1.276 42 Y CB 0.818 39.276 38.460 -0.003 0.000 1.130 42 Y HN 0.123 nan 8.280 nan 0.000 0.536 43 Q N 0.698 120.538 119.800 0.066 0.000 2.284 43 Q HA 0.240 4.581 4.340 0.001 0.000 0.269 43 Q C -1.444 174.555 176.000 -0.000 0.000 1.026 43 Q CA -0.583 55.220 55.803 0.000 0.000 0.831 43 Q CB 1.904 30.625 28.738 -0.028 0.000 1.322 43 Q HN 0.203 nan 8.270 nan 0.000 0.419 44 Q N 1.822 121.612 119.800 -0.016 0.000 2.271 44 Q HA 0.679 5.020 4.340 0.001 0.000 0.258 44 Q C -1.124 174.886 176.000 0.016 0.000 0.936 44 Q CA -0.336 55.475 55.803 0.014 0.000 0.909 44 Q CB 1.368 30.108 28.738 0.003 0.000 1.253 44 Q HN 0.662 nan 8.270 nan 0.000 0.440 45 T N 3.963 118.565 114.554 0.081 0.000 2.809 45 T HA 0.322 4.673 4.350 0.001 0.000 0.284 45 T C -1.434 173.376 174.700 0.182 0.000 0.992 45 T CA -0.776 61.376 62.100 0.086 0.000 0.957 45 T CB 0.886 69.779 68.868 0.042 0.000 0.942 45 T HN 0.498 nan 8.240 nan 0.000 0.439 46 D N 2.668 123.138 120.400 0.117 0.000 2.349 46 D HA 0.438 5.079 4.640 0.001 0.000 0.232 46 D C -0.505 175.872 176.300 0.128 0.000 1.071 46 D CA -0.285 53.790 54.000 0.125 0.000 0.832 46 D CB 1.875 42.717 40.800 0.070 0.000 1.086 46 D HN 0.193 nan 8.370 nan 0.000 0.504 47 V N 2.941 122.963 119.914 0.179 0.000 2.384 47 V HA 0.259 4.380 4.120 0.001 0.000 0.287 47 V C 0.427 176.590 176.094 0.115 0.000 1.020 47 V CA -0.847 61.548 62.300 0.158 0.000 0.850 47 V CB 1.643 33.613 31.823 0.245 0.000 0.987 47 V HN 0.231 nan 8.190 nan 0.000 0.436 48 K N 4.753 125.204 120.400 0.085 0.000 2.234 48 K HA 0.577 4.898 4.320 0.001 0.000 0.282 48 K C -0.908 175.732 176.600 0.067 0.000 1.039 48 K CA -0.380 55.947 56.287 0.066 0.000 0.928 48 K CB 1.187 33.720 32.500 0.054 0.000 1.039 48 K HN 0.530 nan 8.250 nan 0.000 0.470 49 L N 3.563 124.821 121.223 0.058 0.000 2.257 49 L HA 0.229 4.569 4.340 0.001 0.000 0.290 49 L C 0.676 177.576 176.870 0.051 0.000 1.044 49 L CA 0.052 54.925 54.840 0.055 0.000 0.810 49 L CB 0.812 42.898 42.059 0.044 0.000 1.193 49 L HN 0.737 nan 8.230 nan 0.000 0.425 50 E N 1.931 122.167 120.200 0.060 0.000 2.641 50 E HA 0.241 4.592 4.350 0.001 0.000 0.224 50 E C 0.644 177.299 176.600 0.091 0.000 0.951 50 E CA -0.111 56.330 56.400 0.068 0.000 1.102 50 E CB 1.670 31.412 29.700 0.069 0.000 1.091 50 E HN 0.863 nan 8.360 nan 0.000 0.507 51 G N 0.719 109.572 108.800 0.088 0.000 3.100 51 G HA2 0.093 4.053 3.960 0.001 0.000 0.174 51 G HA3 0.093 4.053 3.960 0.001 0.000 0.174 51 G C 0.197 175.142 174.900 0.075 0.000 1.136 51 G CA -0.416 44.750 45.100 0.109 0.000 0.881 51 G HN -0.156 nan 8.290 nan 0.000 0.616 52 K N 0.604 121.053 120.400 0.081 0.000 2.211 52 K HA -0.107 4.213 4.320 0.001 0.000 0.204 52 K C 1.993 178.621 176.600 0.046 0.000 1.047 52 K CA 1.747 58.069 56.287 0.058 0.000 0.935 52 K CB -0.068 32.469 32.500 0.062 0.000 0.728 52 K HN 0.526 nan 8.250 nan 0.000 0.452 53 D N 1.120 121.550 120.400 0.050 0.000 2.265 53 D HA -0.190 4.450 4.640 0.001 0.000 0.208 53 D C 1.271 177.592 176.300 0.035 0.000 0.977 53 D CA 1.112 55.139 54.000 0.044 0.000 0.871 53 D CB -0.226 40.605 40.800 0.053 0.000 0.925 53 D HN 0.122 nan 8.370 nan 0.000 0.485 54 K N 0.033 120.453 120.400 0.032 0.000 2.152 54 K HA -0.125 4.195 4.320 0.001 0.000 0.206 54 K C 1.281 177.888 176.600 0.012 0.000 1.048 54 K CA 1.459 57.758 56.287 0.020 0.000 0.933 54 K CB 0.010 32.522 32.500 0.020 0.000 0.721 54 K HN 0.225 nan 8.250 nan 0.000 0.447 55 D N 0.122 120.532 120.400 0.016 0.000 2.234 55 D HA -0.092 4.548 4.640 0.001 0.000 0.205 55 D C 1.687 177.993 176.300 0.010 0.000 0.962 55 D CA 0.986 54.993 54.000 0.011 0.000 0.855 55 D CB 0.215 41.024 40.800 0.015 0.000 0.951 55 D HN 0.137 nan 8.370 nan 0.000 0.500 56 K N -0.047 120.362 120.400 0.016 0.000 2.242 56 K HA 0.052 4.372 4.320 0.001 0.000 0.200 56 K C 0.529 177.136 176.600 0.011 0.000 1.050 56 K CA 0.187 56.484 56.287 0.017 0.000 0.981 56 K CB 0.565 33.080 32.500 0.025 0.000 0.795 56 K HN -0.111 nan 8.250 nan 0.000 0.477 57 I N 3.502 124.077 120.570 0.009 0.000 2.371 57 I HA 0.097 4.268 4.170 0.001 0.000 0.290 57 I C -0.244 175.853 176.117 -0.033 0.000 1.028 57 I CA -0.165 61.133 61.300 -0.004 0.000 1.345 57 I CB 1.136 39.139 38.000 0.005 0.000 1.407 57 I HN 0.096 nan 8.210 nan 0.000 0.501 58 K N 4.031 124.400 120.400 -0.051 0.000 2.154 58 K HA 0.180 4.500 4.320 0.001 0.000 0.264 58 K C -0.010 176.515 176.600 -0.125 0.000 1.008 58 K CA -0.770 55.475 56.287 -0.070 0.000 0.937 58 K CB 1.010 33.474 32.500 -0.061 0.000 1.002 58 K HN 0.425 nan 8.250 nan 0.000 0.469 59 D N 0.985 121.311 120.400 -0.123 0.000 2.488 59 D HA 0.090 4.730 4.640 0.001 0.000 0.238 59 D C 0.855 176.986 176.300 -0.282 0.000 1.138 59 D CA 1.798 55.690 54.000 -0.180 0.000 0.873 59 D CB 0.766 41.497 40.800 -0.115 0.000 1.183 59 D HN 0.676 nan 8.370 nan 0.000 0.458 60 G N 3.342 111.812 108.800 -0.551 0.000 2.512 60 G HA2 -0.278 3.683 3.960 0.001 0.000 0.240 60 G HA3 -0.278 3.683 3.960 0.001 0.000 0.240 60 G C 0.097 174.509 174.900 -0.813 0.000 1.246 60 G CA -0.116 44.443 45.100 -0.902 0.000 0.919 60 G HN 0.673 nan 8.290 nan 0.000 0.577 61 N N 1.785 120.305 118.700 -0.300 0.000 2.530 61 N HA 0.379 5.119 4.740 0.001 0.000 0.273 61 N C -0.466 174.992 175.510 -0.086 0.000 1.173 61 N CA 0.066 53.087 53.050 -0.049 0.000 0.967 61 N CB 0.094 38.655 38.487 0.123 0.000 1.109 61 N HN 0.558 nan 8.380 nan 0.000 0.453 62 N N 2.223 120.880 118.700 -0.072 0.000 2.461 62 N HA 0.183 4.924 4.740 0.001 0.000 0.284 62 N C -1.133 174.382 175.510 0.009 0.000 1.049 62 N CA -0.425 52.601 53.050 -0.039 0.000 0.889 62 N CB 1.654 40.109 38.487 -0.053 0.000 1.365 62 N HN 0.583 nan 8.380 nan 0.000 0.499 63 E N 0.577 120.796 120.200 0.031 0.000 2.280 63 E HA 0.255 4.605 4.350 0.001 0.000 0.264 63 E C -0.389 176.256 176.600 0.075 0.000 1.064 63 E CA -0.660 55.773 56.400 0.056 0.000 0.900 63 E CB 0.966 30.693 29.700 0.046 0.000 1.123 63 E HN 0.447 nan 8.360 nan 0.000 0.418 64 N N 0.337 119.091 118.700 0.090 0.000 2.727 64 N HA -0.203 4.537 4.740 0.001 0.000 0.251 64 N C -1.250 174.321 175.510 0.102 0.000 1.040 64 N CA 0.017 53.119 53.050 0.088 0.000 0.712 64 N CB -1.309 37.217 38.487 0.065 0.000 0.912 64 N HN 0.288 nan 8.380 nan 0.000 0.545 65 L N -0.496 120.815 121.223 0.147 0.000 2.352 65 L HA 0.570 4.911 4.340 0.001 0.000 0.269 65 L C 0.354 177.295 176.870 0.119 0.000 1.034 65 L CA -0.937 53.999 54.840 0.160 0.000 0.806 65 L CB 0.952 43.176 42.059 0.276 0.000 1.244 65 L HN 0.027 nan 8.230 nan 0.000 0.447 66 D N 0.527 120.974 120.400 0.079 0.000 2.228 66 D HA 0.552 5.193 4.640 0.001 0.000 0.247 66 D C -0.992 175.293 176.300 -0.024 0.000 0.995 66 D CA -0.204 53.814 54.000 0.030 0.000 0.903 66 D CB 2.830 43.662 40.800 0.054 0.000 1.205 66 D HN 0.116 nan 8.370 nan 0.000 0.459 67 V N 2.204 122.052 119.914 -0.110 0.000 2.569 67 V HA 0.388 4.508 4.120 0.001 0.000 0.301 67 V C -1.659 174.412 176.094 -0.039 0.000 1.044 67 V CA -0.842 61.360 62.300 -0.162 0.000 0.874 67 V CB 1.405 32.883 31.823 -0.574 0.000 1.002 67 V HN 0.439 nan 8.190 nan 0.000 0.424 68 F N 7.464 127.355 119.950 -0.098 0.000 2.368 68 F HA 0.609 5.136 4.527 -0.000 0.000 0.362 68 F C -0.132 175.614 175.800 -0.089 0.000 1.137 68 F CA -0.244 57.707 58.000 -0.080 0.000 1.161 68 F CB 1.076 40.015 39.000 -0.101 0.000 1.265 68 F HN 0.347 nan 8.300 nan 0.000 0.530 69 V N 7.046 126.736 119.914 -0.372 0.000 2.407 69 V HA 0.387 4.507 4.120 0.001 0.000 0.278 69 V C -0.354 175.540 176.094 -0.333 0.000 1.037 69 V CA -0.641 61.528 62.300 -0.218 0.000 0.900 69 V CB 1.258 33.047 31.823 -0.057 0.000 0.983 69 V HN 0.460 nan 8.190 nan 0.000 0.459 70 V N 5.960 125.721 119.914 -0.255 0.000 2.483 70 V HA 0.440 4.560 4.120 0.001 0.000 0.297 70 V C 0.202 176.238 176.094 -0.097 0.000 1.027 70 V CA -0.948 61.169 62.300 -0.305 0.000 0.855 70 V CB 1.894 33.378 31.823 -0.565 0.000 0.995 70 V HN 0.829 nan 8.190 nan 0.000 0.424 71 R N 3.359 123.844 120.500 -0.025 0.000 2.449 71 R HA 0.271 4.611 4.340 0.001 0.000 0.296 71 R C -0.139 176.181 176.300 0.034 0.000 1.047 71 R CA -0.202 55.907 56.100 0.015 0.000 1.018 71 R CB 0.633 30.957 30.300 0.041 0.000 0.962 71 R HN 0.603 nan 8.270 nan 0.000 0.428 72 E N 1.137 121.372 120.200 0.059 0.000 2.250 72 E HA 0.359 4.709 4.350 0.001 0.000 0.265 72 E C 0.884 177.523 176.600 0.065 0.000 1.033 72 E CA -0.016 56.441 56.400 0.095 0.000 0.888 72 E CB 1.456 31.208 29.700 0.085 0.000 1.151 72 E HN 0.726 nan 8.360 nan 0.000 0.412 73 G N 0.601 109.441 108.800 0.067 0.000 2.569 73 G HA2 -0.145 3.816 3.960 0.001 0.000 0.259 73 G HA3 -0.145 3.816 3.960 0.001 0.000 0.259 73 G C 0.062 174.988 174.900 0.044 0.000 1.263 73 G CA 0.076 45.203 45.100 0.045 0.000 0.928 73 G HN 0.872 nan 8.290 nan 0.000 0.572 74 S N -0.661 115.057 115.700 0.030 0.000 2.578 74 S HA 0.900 5.370 4.470 0.001 0.000 0.301 74 S C 0.668 175.278 174.600 0.017 0.000 1.091 74 S CA 0.616 58.831 58.200 0.025 0.000 1.032 74 S CB 1.442 64.654 63.200 0.020 0.000 1.064 74 S HN 2.258 nan 8.310 nan 0.000 0.508 75 G N -0.445 108.364 108.800 0.015 0.000 2.569 75 G HA2 0.526 4.486 3.960 0.001 0.000 0.249 75 G HA3 0.526 4.486 3.960 0.001 0.000 0.249 75 G C 0.288 175.190 174.900 0.004 0.000 1.216 75 G CA 0.078 45.182 45.100 0.006 0.000 0.845 75 G HN 1.375 nan 8.290 nan 0.000 0.568 76 R N 0.945 121.444 120.500 -0.002 0.000 3.463 76 R HA 0.487 4.827 4.340 0.001 0.000 0.303 76 R C 0.457 176.749 176.300 -0.014 0.000 1.370 76 R CA -0.570 55.525 56.100 -0.009 0.000 1.524 76 R CB -0.082 30.212 30.300 -0.010 0.000 1.389 76 R HN 0.735 nan 8.270 nan 0.000 0.640 77 Q N 0.721 120.514 119.800 -0.013 0.000 2.286 77 Q HA 0.362 4.702 4.340 0.001 0.000 0.290 77 Q C 1.318 177.299 176.000 -0.030 0.000 1.049 77 Q CA 0.921 56.714 55.803 -0.017 0.000 0.923 77 Q CB 1.375 30.107 28.738 -0.010 0.000 1.183 77 Q HN 0.526 nan 8.270 nan 0.000 0.383 78 A N 4.271 127.072 122.820 -0.032 0.000 1.845 78 A HA -0.088 4.232 4.320 0.001 0.000 0.215 78 A C 0.287 177.839 177.584 -0.054 0.000 1.195 78 A CA 1.349 53.360 52.037 -0.044 0.000 0.616 78 A CB -0.544 18.433 19.000 -0.039 0.000 0.832 78 A HN 0.838 nan 8.150 nan 0.000 0.443 79 D N 1.251 121.628 120.400 -0.039 0.000 2.443 79 D HA 0.162 4.802 4.640 0.001 0.000 0.239 79 D C -0.293 175.979 176.300 -0.048 0.000 1.136 79 D CA 0.126 54.105 54.000 -0.036 0.000 0.879 79 D CB 0.177 40.969 40.800 -0.013 0.000 1.195 79 D HN 0.163 nan 8.370 nan 0.000 0.443 80 N N 2.419 121.079 118.700 -0.066 0.000 2.452 80 N HA 0.078 4.818 4.740 0.001 0.000 0.266 80 N C -0.543 174.958 175.510 -0.015 0.000 1.175 80 N CA 0.071 53.080 53.050 -0.069 0.000 0.945 80 N CB 0.275 38.691 38.487 -0.118 0.000 1.063 80 N HN 0.239 nan 8.380 nan 0.000 0.472 81 N N 0.693 119.393 118.700 -0.001 0.000 2.446 81 N HA 0.206 4.946 4.740 0.001 0.000 0.265 81 N C -0.703 174.824 175.510 0.028 0.000 0.975 81 N CA -0.133 52.931 53.050 0.022 0.000 0.928 81 N CB 1.708 40.209 38.487 0.024 0.000 1.160 81 N HN 0.338 nan 8.380 nan 0.000 0.495 82 S N 1.842 117.564 115.700 0.038 0.000 2.667 82 S HA 0.724 5.194 4.470 0.001 0.000 0.292 82 S C -0.945 173.689 174.600 0.057 0.000 1.126 82 S CA -0.629 57.594 58.200 0.038 0.000 0.881 82 S CB 1.083 64.290 63.200 0.011 0.000 1.132 82 S HN 0.358 nan 8.310 nan 0.000 0.492 83 I N 2.490 123.098 120.570 0.063 0.000 2.447 83 I HA 0.585 4.756 4.170 0.001 0.000 0.287 83 I C 0.786 176.946 176.117 0.071 0.000 1.023 83 I CA -0.139 61.201 61.300 0.067 0.000 1.083 83 I CB 1.242 39.279 38.000 0.062 0.000 1.245 83 I HN 1.007 nan 8.210 nan 0.000 0.434 84 G N 4.113 112.958 108.800 0.075 0.000 2.569 84 G HA2 0.030 3.991 3.960 0.001 0.000 0.259 84 G HA3 0.030 3.991 3.960 0.001 0.000 0.259 84 G C 0.761 175.709 174.900 0.081 0.000 1.263 84 G CA 0.140 45.284 45.100 0.073 0.000 0.928 84 G HN 1.760 nan 8.290 nan 0.000 0.572 85 G N -1.597 107.247 108.800 0.074 0.000 2.155 85 G HA2 -0.150 3.811 3.960 0.001 0.000 0.257 85 G HA3 -0.150 3.811 3.960 0.001 0.000 0.257 85 G C 0.424 175.374 174.900 0.084 0.000 0.983 85 G CA 0.911 46.067 45.100 0.094 0.000 0.676 85 G HN 1.493 nan 8.290 nan 0.000 0.528 86 I N 1.959 122.578 120.570 0.081 0.000 2.395 86 I HA 0.512 4.683 4.170 0.001 0.000 0.289 86 I C 0.977 177.140 176.117 0.077 0.000 1.023 86 I CA 0.358 61.715 61.300 0.095 0.000 1.350 86 I CB 1.343 39.441 38.000 0.164 0.000 1.409 86 I HN 0.308 nan 8.210 nan 0.000 0.507 87 T N 2.768 117.366 114.554 0.074 0.000 2.887 87 T HA 0.492 4.842 4.350 0.001 0.000 0.292 87 T C -0.483 174.260 174.700 0.071 0.000 1.087 87 T CA -1.286 60.850 62.100 0.061 0.000 1.009 87 T CB 1.707 70.602 68.868 0.045 0.000 1.203 87 T HN 0.156 nan 8.240 nan 0.000 0.518 88 K N 1.654 122.090 120.400 0.059 0.000 2.350 88 K HA 0.334 4.655 4.320 0.001 0.000 0.279 88 K C 0.578 177.213 176.600 0.060 0.000 1.027 88 K CA -0.242 56.081 56.287 0.061 0.000 0.969 88 K CB 1.073 33.603 32.500 0.049 0.000 0.954 88 K HN 0.795 nan 8.250 nan 0.000 0.474 89 T N 2.399 116.992 114.554 0.065 0.000 2.860 89 T HA 0.054 4.404 4.350 0.001 0.000 0.299 89 T C 0.306 175.040 174.700 0.057 0.000 1.045 89 T CA -0.542 61.596 62.100 0.062 0.000 1.071 89 T CB 0.248 69.156 68.868 0.066 0.000 0.985 89 T HN 0.349 nan 8.240 nan 0.000 0.537 90 N N 2.312 121.047 118.700 0.059 0.000 2.345 90 N HA 0.038 4.778 4.740 0.001 0.000 0.243 90 N C 1.144 176.688 175.510 0.056 0.000 1.246 90 N CA 0.225 53.310 53.050 0.059 0.000 0.863 90 N CB 0.323 38.850 38.487 0.067 0.000 1.096 90 N HN 0.540 nan 8.380 nan 0.000 0.446 91 R N -0.499 120.033 120.500 0.052 0.000 2.235 91 R HA -0.008 4.332 4.340 0.001 0.000 0.213 91 R C 0.353 176.683 176.300 0.050 0.000 1.059 91 R CA 0.752 56.880 56.100 0.047 0.000 0.997 91 R CB 0.035 30.359 30.300 0.039 0.000 0.884 91 R HN 0.692 nan 8.270 nan 0.000 0.462 92 T N -2.744 111.847 114.554 0.062 0.000 2.908 92 T HA 0.238 4.589 4.350 0.001 0.000 0.290 92 T C 0.276 175.029 174.700 0.089 0.000 1.034 92 T CA -0.996 61.149 62.100 0.074 0.000 1.010 92 T CB 2.095 71.013 68.868 0.083 0.000 1.068 92 T HN -0.218 nan 8.240 nan 0.000 0.481 93 Q N 0.710 120.563 119.800 0.088 0.000 2.282 93 Q HA 0.109 4.449 4.340 0.001 0.000 0.205 93 Q C -0.108 175.951 176.000 0.098 0.000 0.915 93 Q CA 0.103 55.953 55.803 0.079 0.000 0.949 93 Q CB -0.744 28.030 28.738 0.060 0.000 1.035 93 Q HN 0.799 nan 8.270 nan 0.000 0.484 94 H N 0.070 119.157 119.070 0.028 0.000 2.683 94 H HA 0.199 4.755 4.556 0.000 0.000 0.339 94 H C 0.257 175.605 175.328 0.033 0.000 1.081 94 H CA -0.156 55.907 56.048 0.026 0.000 1.432 94 H CB 0.463 30.241 29.762 0.026 0.000 1.462 94 H HN 0.127 nan 8.280 nan 0.000 0.557 98 V N 0.759 120.621 119.914 -0.087 0.000 2.535 98 V HA 0.234 4.355 4.120 0.001 0.000 0.246 98 V C 0.724 176.785 176.094 -0.055 0.000 1.045 98 V CA 1.576 63.855 62.300 -0.036 0.000 1.058 98 V CB 0.126 31.941 31.823 -0.013 0.000 0.689 98 V HN 1.014 nan 8.190 nan 0.000 0.461 99 Q N -0.175 119.560 119.800 -0.108 0.000 2.386 99 Q HA 0.346 4.687 4.340 0.001 0.000 0.274 99 Q C -1.461 174.465 176.000 -0.122 0.000 1.011 99 Q CA -0.394 55.360 55.803 -0.082 0.000 0.867 99 Q CB 1.574 30.286 28.738 -0.043 0.000 1.409 99 Q HN 0.282 nan 8.270 nan 0.000 0.395 100 N N 1.536 120.187 118.700 -0.082 0.000 2.430 100 N HA 0.631 5.371 4.740 0.001 0.000 0.292 100 N C -1.280 174.217 175.510 -0.023 0.000 1.051 100 N CA -0.248 52.757 53.050 -0.075 0.000 0.917 100 N CB 1.951 40.402 38.487 -0.061 0.000 1.164 100 N HN 0.355 nan 8.380 nan 0.000 0.484 101 V N 1.704 121.626 119.914 0.012 0.000 2.709 101 V HA 0.264 4.384 4.120 0.001 0.000 0.308 101 V C 0.260 176.385 176.094 0.051 0.000 1.062 101 V CA -1.140 61.185 62.300 0.042 0.000 0.901 101 V CB 2.230 34.104 31.823 0.084 0.000 1.003 101 V HN 0.646 nan 8.190 nan 0.000 0.425 102 N N 2.994 121.708 118.700 0.024 0.000 2.483 102 N HA 0.178 4.918 4.740 0.001 0.000 0.264 102 N C -1.092 174.424 175.510 0.010 0.000 1.197 102 N CA -0.360 52.701 53.050 0.018 0.000 0.927 102 N CB 1.132 39.620 38.487 0.003 0.000 1.065 102 N HN 0.546 nan 8.380 nan 0.000 0.461 103 L N 5.202 126.435 121.223 0.017 0.000 2.294 103 L HA 0.431 4.771 4.340 0.001 0.000 0.283 103 L C -1.333 175.530 176.870 -0.012 0.000 1.015 103 L CA -0.608 54.219 54.840 -0.021 0.000 0.831 103 L CB 1.071 43.116 42.059 -0.023 0.000 1.217 103 L HN 0.474 nan 8.230 nan 0.000 0.420 104 L N 6.277 127.476 121.223 -0.041 0.000 2.280 104 L HA 0.618 4.959 4.340 0.001 0.000 0.287 104 L C -1.019 175.801 176.870 -0.082 0.000 1.023 104 L CA -0.171 54.643 54.840 -0.043 0.000 0.819 104 L CB 1.658 43.691 42.059 -0.044 0.000 1.212 104 L HN 0.407 nan 8.230 nan 0.000 0.420 105 V N 4.085 123.936 119.914 -0.104 0.000 2.357 105 V HA 0.511 4.631 4.120 0.001 0.000 0.284 105 V C -0.152 175.850 176.094 -0.153 0.000 1.018 105 V CA -0.412 61.763 62.300 -0.209 0.000 0.841 105 V CB 1.488 33.019 31.823 -0.486 0.000 0.991 105 V HN 0.829 nan 8.190 nan 0.000 0.437 106 S N 4.358 119.981 115.700 -0.129 0.000 2.498 106 S HA 0.467 4.937 4.470 0.001 0.000 0.324 106 S C -0.341 174.208 174.600 -0.084 0.000 1.071 106 S CA -0.686 57.464 58.200 -0.085 0.000 1.113 106 S CB 1.039 64.198 63.200 -0.068 0.000 0.976 106 S HN 0.706 nan 8.310 nan 0.000 0.462 107 K N 2.629 122.992 120.400 -0.062 0.000 2.281 107 K HA 0.386 4.706 4.320 0.001 0.000 0.272 107 K C -0.435 176.147 176.600 -0.030 0.000 1.048 107 K CA -0.200 56.059 56.287 -0.047 0.000 0.898 107 K CB 0.548 33.035 32.500 -0.022 0.000 1.128 107 K HN 0.363 nan 8.250 nan 0.000 0.460 108 S N 2.813 118.492 115.700 -0.035 0.000 2.510 108 S HA 0.046 4.516 4.470 0.001 0.000 0.279 108 S C 0.656 175.245 174.600 -0.019 0.000 1.284 108 S CA -0.021 58.161 58.200 -0.029 0.000 1.059 108 S CB 0.654 63.832 63.200 -0.037 0.000 0.901 108 S HN 0.761 nan 8.310 nan 0.000 0.491 109 T N -0.273 114.274 114.554 -0.011 0.000 3.044 109 T HA 0.556 4.906 4.350 0.001 0.000 0.260 109 T C 0.645 175.345 174.700 0.001 0.000 1.019 109 T CA 0.104 62.203 62.100 -0.002 0.000 0.921 109 T CB 0.245 69.116 68.868 0.005 0.000 1.053 109 T HN 0.802 nan 8.240 nan 0.000 0.533 110 G N 0.445 109.240 108.800 -0.009 0.000 2.321 110 G HA2 0.271 4.231 3.960 0.001 0.000 0.296 110 G HA3 0.271 4.231 3.960 0.001 0.000 0.296 110 G C -0.392 174.473 174.900 -0.058 0.000 1.287 110 G CA -0.582 44.511 45.100 -0.011 0.000 0.846 110 G HN 0.005 nan 8.290 nan 0.000 0.508 111 Q N -0.915 118.818 119.800 -0.111 0.000 2.364 111 Q HA 0.012 4.352 4.340 0.001 0.000 0.207 111 Q C 0.948 176.663 176.000 -0.476 0.000 0.970 111 Q CA 1.101 56.718 55.803 -0.310 0.000 0.888 111 Q CB 0.043 28.530 28.738 -0.418 0.000 0.951 111 Q HN 0.582 nan 8.270 nan 0.000 0.469 112 H N -1.262 117.802 119.070 -0.009 0.000 3.233 112 H HA 0.177 4.733 4.556 0.001 0.000 0.263 112 H C 0.005 175.327 175.328 -0.010 0.000 1.168 112 H CA 0.522 56.565 56.048 -0.010 0.000 1.159 112 H CB 1.070 30.827 29.762 -0.008 0.000 1.593 112 H HN 0.121 nan 8.280 nan 0.000 0.580 113 T N -0.275 114.318 114.554 0.064 0.000 2.893 113 T HA 0.604 4.954 4.350 0.001 0.000 0.293 113 T C -0.191 174.516 174.700 0.012 0.000 1.027 113 T CA -0.778 61.347 62.100 0.041 0.000 0.988 113 T CB 2.943 71.836 68.868 0.043 0.000 1.043 113 T HN -0.063 nan 8.240 nan 0.000 0.461 114 T N 1.812 116.371 114.554 0.008 0.000 2.952 114 T HA 0.561 4.912 4.350 0.001 0.000 0.305 114 T C -0.603 174.097 174.700 0.001 0.000 1.064 114 T CA -0.811 61.287 62.100 -0.004 0.000 1.008 114 T CB 1.755 70.615 68.868 -0.012 0.000 1.078 114 T HN 0.654 nan 8.240 nan 0.000 0.459 115 S N 2.082 117.783 115.700 0.002 0.000 2.429 115 S HA 0.596 5.067 4.470 0.001 0.000 0.302 115 S C -0.096 174.509 174.600 0.009 0.000 1.115 115 S CA -0.696 57.511 58.200 0.012 0.000 1.095 115 S CB 0.834 64.047 63.200 0.022 0.000 0.987 115 S HN 0.515 nan 8.310 nan 0.000 0.474 116 V N 3.523 123.445 119.914 0.012 0.000 2.513 116 V HA 0.586 4.706 4.120 0.001 0.000 0.299 116 V C 0.025 176.138 176.094 0.032 0.000 1.035 116 V CA -0.542 61.761 62.300 0.006 0.000 0.889 116 V CB 2.105 33.926 31.823 -0.003 0.000 0.988 116 V HN 0.866 nan 8.190 nan 0.000 0.440 117 T N 2.750 117.328 114.554 0.040 0.000 2.848 117 T HA 0.481 4.831 4.350 0.001 0.000 0.285 117 T C -0.505 174.230 174.700 0.058 0.000 0.995 117 T CA -0.477 61.674 62.100 0.085 0.000 0.970 117 T CB 1.543 70.540 68.868 0.216 0.000 0.976 117 T HN 0.623 nan 8.240 nan 0.000 0.441 118 S N 2.675 118.410 115.700 0.058 0.000 2.756 118 S HA 0.732 5.202 4.470 0.001 0.000 0.303 118 S C -0.300 174.333 174.600 0.056 0.000 1.135 118 S CA -0.554 57.671 58.200 0.042 0.000 1.066 118 S CB 0.344 63.558 63.200 0.022 0.000 1.008 118 S HN 0.928 nan 8.310 nan 0.000 0.482 119 T N 1.687 116.280 114.554 0.066 0.000 2.838 119 T HA 0.563 4.914 4.350 0.001 0.000 0.292 119 T C -0.595 174.140 174.700 0.058 0.000 1.113 119 T CA -0.991 61.152 62.100 0.070 0.000 1.008 119 T CB 1.162 70.096 68.868 0.109 0.000 1.259 119 T HN 0.489 nan 8.240 nan 0.000 0.520 120 N N -0.113 118.615 118.700 0.047 0.000 2.499 120 N HA 0.341 5.081 4.740 0.001 0.000 0.281 120 N C -1.780 173.764 175.510 0.056 0.000 1.098 120 N CA -0.491 52.581 53.050 0.036 0.000 0.979 120 N CB 0.504 38.993 38.487 0.003 0.000 1.121 120 N HN 0.708 nan 8.380 nan 0.000 0.466 121 Y N 2.440 122.691 120.300 -0.082 0.000 2.328 121 Y HA 0.412 4.963 4.550 0.000 0.000 0.333 121 Y C -0.621 175.199 175.900 -0.133 0.000 0.958 121 Y CA -0.677 57.356 58.100 -0.112 0.000 1.167 121 Y CB 0.915 39.308 38.460 -0.112 0.000 1.151 121 Y HN 0.475 nan 8.280 nan 0.000 0.470 122 S N 6.758 122.076 115.700 -0.636 0.000 2.523 122 S HA 0.465 4.935 4.470 0.001 0.000 0.275 122 S C -0.543 173.573 174.600 -0.805 0.000 1.281 122 S CA -0.500 57.309 58.200 -0.650 0.000 1.050 122 S CB 0.283 63.111 63.200 -0.619 0.000 0.937 122 S HN 0.420 nan 8.310 nan 0.000 0.492 123 I N 3.327 123.534 120.570 -0.605 0.000 2.404 123 I HA 0.268 4.439 4.170 0.001 0.000 0.293 123 I C -0.352 175.470 176.117 -0.492 0.000 0.992 123 I CA -0.395 60.670 61.300 -0.391 0.000 1.149 123 I CB 1.010 38.927 38.000 -0.137 0.000 1.315 123 I HN 0.758 nan 8.210 nan 0.000 0.446 124 Y N 3.668 123.936 120.300 -0.054 0.000 2.453 124 Y HA 0.288 4.838 4.550 0.000 0.000 0.247 124 Y C 0.612 176.505 175.900 -0.011 0.000 1.124 124 Y CA -0.249 57.831 58.100 -0.034 0.000 1.243 124 Y CB 0.791 39.226 38.460 -0.041 0.000 1.213 124 Y HN 0.341 nan 8.280 nan 0.000 0.523 125 K N 0.983 121.449 120.400 0.109 0.000 2.244 125 K HA 0.191 4.511 4.320 0.001 0.000 0.260 125 K C 0.208 176.834 176.600 0.044 0.000 0.951 125 K CA -0.332 56.000 56.287 0.076 0.000 0.826 125 K CB 1.676 34.217 32.500 0.067 0.000 1.108 125 K HN 0.175 nan 8.250 nan 0.000 0.433 126 E N 1.443 121.670 120.200 0.045 0.000 2.077 126 E HA -0.202 4.149 4.350 0.001 0.000 0.193 126 E C 0.058 176.675 176.600 0.029 0.000 0.989 126 E CA 1.199 57.620 56.400 0.035 0.000 0.800 126 E CB 0.260 29.983 29.700 0.040 0.000 0.746 126 E HN 0.462 nan 8.360 nan 0.000 0.452 127 E N 0.734 120.952 120.200 0.030 0.000 2.165 127 E HA 0.434 4.785 4.350 0.001 0.000 0.266 127 E C -1.482 175.127 176.600 0.014 0.000 0.889 127 E CA -0.348 56.066 56.400 0.022 0.000 0.756 127 E CB 1.203 30.920 29.700 0.027 0.000 1.131 127 E HN 0.020 nan 8.360 nan 0.000 0.411 128 I N 3.701 124.268 120.570 -0.005 0.000 2.498 128 I HA 0.312 4.483 4.170 0.001 0.000 0.290 128 I C -0.462 175.621 176.117 -0.056 0.000 1.032 128 I CA -0.565 60.718 61.300 -0.029 0.000 1.073 128 I CB 1.749 39.733 38.000 -0.027 0.000 1.251 128 I HN 0.677 nan 8.210 nan 0.000 0.426 129 S N 6.596 122.251 115.700 -0.076 0.000 2.580 129 S HA 0.281 4.751 4.470 0.001 0.000 0.274 129 S C 1.157 175.682 174.600 -0.125 0.000 1.329 129 S CA -0.701 57.448 58.200 -0.086 0.000 1.036 129 S CB 1.340 64.503 63.200 -0.061 0.000 0.919 129 S HN 0.720 nan 8.310 nan 0.000 0.515 130 L N 1.325 122.483 121.223 -0.108 0.000 2.127 130 L HA -0.144 4.197 4.340 0.001 0.000 0.211 130 L C 2.796 179.544 176.870 -0.203 0.000 1.089 130 L CA 1.681 56.468 54.840 -0.088 0.000 0.757 130 L CB -0.665 41.376 42.059 -0.030 0.000 0.899 130 L HN 0.879 nan 8.230 nan 0.000 0.434 131 K N 0.762 121.066 120.400 -0.159 0.000 2.020 131 K HA -0.295 4.025 4.320 0.001 0.000 0.212 131 K C 2.071 178.490 176.600 -0.301 0.000 1.050 131 K CA 2.240 58.449 56.287 -0.130 0.000 0.929 131 K CB -0.072 32.423 32.500 -0.008 0.000 0.714 131 K HN 0.325 nan 8.250 nan 0.000 0.443 132 E N 0.406 120.257 120.200 -0.581 0.000 2.072 132 E HA -0.164 4.186 4.350 0.001 0.000 0.191 132 E C 2.206 178.465 176.600 -0.568 0.000 0.985 132 E CA 0.766 56.447 56.400 -1.199 0.000 0.801 132 E CB -0.023 28.990 29.700 -1.145 0.000 0.750 132 E HN 0.336 nan 8.360 nan 0.000 0.452 133 L N 0.700 121.756 121.223 -0.279 0.000 2.027 133 L HA -0.189 4.152 4.340 0.001 0.000 0.206 133 L C 2.380 179.196 176.870 -0.091 0.000 1.074 133 L CA 1.853 56.647 54.840 -0.078 0.000 0.745 133 L CB -0.393 41.713 42.059 0.078 0.000 0.898 133 L HN 0.289 nan 8.230 nan 0.000 0.433 134 D N -0.465 119.744 120.400 -0.318 0.000 2.092 134 D HA -0.298 4.342 4.640 0.001 0.000 0.193 134 D C 2.038 178.276 176.300 -0.102 0.000 0.994 134 D CA 1.528 55.215 54.000 -0.521 0.000 0.828 134 D CB -0.127 40.161 40.800 -0.853 0.000 0.963 134 D HN 0.201 nan 8.370 nan 0.000 0.450 135 F N 0.860 120.769 119.950 -0.068 0.000 2.113 135 F HA 0.005 4.533 4.527 0.001 0.000 0.297 135 F C 2.169 178.049 175.800 0.133 0.000 1.103 135 F CA 1.317 59.442 58.000 0.208 0.000 1.248 135 F CB 0.021 39.183 39.000 0.270 0.000 0.999 135 F HN -0.124 nan 8.300 nan 0.000 0.475 136 K N -0.077 120.423 120.400 0.167 0.000 2.155 136 K HA -0.075 4.245 4.320 0.001 0.000 0.203 136 K C 2.061 178.732 176.600 0.119 0.000 1.052 136 K CA 1.123 57.502 56.287 0.153 0.000 0.948 136 K CB -0.206 32.355 32.500 0.102 0.000 0.728 136 K HN 0.338 nan 8.250 nan 0.000 0.448 137 L N 0.528 121.763 121.223 0.021 0.000 2.072 137 L HA -0.136 4.204 4.340 0.001 0.000 0.205 137 L C 2.480 179.334 176.870 -0.025 0.000 1.079 137 L CA 1.180 55.998 54.840 -0.037 0.000 0.752 137 L CB -0.280 41.709 42.059 -0.116 0.000 0.906 137 L HN 0.128 nan 8.230 nan 0.000 0.436 138 R N -0.021 120.397 120.500 -0.136 0.000 2.081 138 R HA -0.188 4.152 4.340 0.001 0.000 0.235 138 R C 2.286 178.504 176.300 -0.137 0.000 1.131 138 R CA 1.123 57.076 56.100 -0.246 0.000 0.960 138 R CB -0.296 29.640 30.300 -0.606 0.000 0.856 138 R HN 0.065 nan 8.270 nan 0.000 0.436 139 K N 0.642 120.987 120.400 -0.091 0.000 2.063 139 K HA -0.219 4.102 4.320 0.001 0.000 0.208 139 K C 1.870 178.513 176.600 0.072 0.000 1.048 139 K CA 1.818 58.101 56.287 -0.006 0.000 0.928 139 K CB -0.502 32.025 32.500 0.045 0.000 0.713 139 K HN 0.247 nan 8.250 nan 0.000 0.442 140 H N -0.281 118.809 119.070 0.033 0.000 2.387 140 H HA 0.019 4.575 4.556 0.000 0.000 0.299 140 H C 1.622 176.987 175.328 0.062 0.000 1.090 140 H CA 2.103 58.194 56.048 0.070 0.000 1.332 140 H CB -0.044 29.787 29.762 0.115 0.000 1.386 140 H HN 0.189 nan 8.280 nan 0.000 0.516 141 L N -0.493 120.723 121.223 -0.011 0.000 2.156 141 L HA -0.053 4.287 4.340 0.001 0.000 0.208 141 L C 2.328 179.135 176.870 -0.104 0.000 1.095 141 L CA 0.702 55.507 54.840 -0.059 0.000 0.770 141 L CB -0.214 41.780 42.059 -0.108 0.000 0.914 141 L HN 0.315 nan 8.230 nan 0.000 0.439 142 I N -0.019 120.487 120.570 -0.106 0.000 2.252 142 I HA -0.269 3.901 4.170 0.001 0.000 0.245 142 I C 2.006 178.082 176.117 -0.068 0.000 1.102 142 I CA 1.225 62.481 61.300 -0.073 0.000 1.385 142 I CB -0.250 37.749 38.000 -0.002 0.000 1.064 142 I HN 0.249 nan 8.210 nan 0.000 0.414 143 D N 0.598 120.950 120.400 -0.080 0.000 2.149 143 D HA -0.090 4.551 4.640 0.001 0.000 0.201 143 D C 1.971 178.169 176.300 -0.169 0.000 0.972 143 D CA 1.086 55.034 54.000 -0.087 0.000 0.835 143 D CB 0.023 40.798 40.800 -0.042 0.000 0.966 143 D HN 0.232 nan 8.370 nan 0.000 0.476 144 K N -0.483 119.736 120.400 -0.302 0.000 2.380 144 K HA 0.116 4.436 4.320 0.001 0.000 0.198 144 K C 0.647 176.818 176.600 -0.715 0.000 1.070 144 K CA 0.259 56.250 56.287 -0.492 0.000 1.040 144 K CB 0.831 32.932 32.500 -0.664 0.000 0.903 144 K HN 0.276 nan 8.250 nan 0.000 0.549 145 H N 0.813 119.774 119.070 -0.182 0.000 2.885 145 H HA 0.113 4.669 4.556 0.001 0.000 0.254 145 H C -0.734 174.521 175.328 -0.123 0.000 1.185 145 H CA -0.253 55.712 56.048 -0.140 0.000 1.029 145 H CB 0.770 30.442 29.762 -0.149 0.000 1.743 145 H HN 0.078 nan 8.280 nan 0.000 0.632 146 D N 0.501 120.871 120.400 -0.050 0.000 2.911 146 D HA -0.194 4.446 4.640 0.001 0.000 0.227 146 D C 0.440 176.699 176.300 -0.068 0.000 1.164 146 D CA 0.274 54.249 54.000 -0.042 0.000 0.782 146 D CB -1.570 39.215 40.800 -0.025 0.000 1.094 146 D HN 0.271 nan 8.370 nan 0.000 0.425 147 L N 0.176 121.316 121.223 -0.138 0.000 2.525 147 L HA -0.044 4.296 4.340 0.001 0.000 0.278 147 L C 0.689 177.398 176.870 -0.268 0.000 1.218 147 L CA 0.403 55.039 54.840 -0.339 0.000 0.878 147 L CB -0.313 41.428 42.059 -0.530 0.000 1.127 147 L HN 0.225 nan 8.230 nan 0.000 0.492 148 Y N 1.810 122.110 120.300 -0.001 0.000 4.851 148 Y HA -0.347 4.203 4.550 0.001 0.000 0.235 148 Y C 1.521 177.429 175.900 0.014 0.000 0.998 148 Y CA 1.174 59.282 58.100 0.013 0.000 1.980 148 Y CB -2.117 36.360 38.460 0.029 0.000 1.561 148 Y HN 0.665 nan 8.280 nan 0.000 0.585 149 K N 0.358 120.818 120.400 0.101 0.000 2.432 149 K HA 0.091 4.411 4.320 0.001 0.000 0.196 149 K C 1.075 177.709 176.600 0.057 0.000 1.038 149 K CA 1.275 57.602 56.287 0.066 0.000 0.986 149 K CB 0.213 32.731 32.500 0.031 0.000 0.782 149 K HN 0.560 nan 8.250 nan 0.000 0.485 150 T N -1.835 112.756 114.554 0.062 0.000 2.865 150 T HA 0.271 4.621 4.350 0.001 0.000 0.294 150 T C -0.637 174.113 174.700 0.083 0.000 1.119 150 T CA -1.144 60.988 62.100 0.053 0.000 1.007 150 T CB 1.964 70.849 68.868 0.027 0.000 1.225 150 T HN -0.228 nan 8.240 nan 0.000 0.515 151 E N 2.631 122.872 120.200 0.067 0.000 2.366 151 E HA 0.166 4.516 4.350 0.001 0.000 0.266 151 E C -1.334 175.314 176.600 0.079 0.000 1.015 151 E CA -2.081 54.367 56.400 0.080 0.000 0.906 151 E CB 0.975 30.707 29.700 0.053 0.000 0.979 151 E HN 0.485 nan 8.360 nan 0.000 0.443 152 P HA -0.141 nan 4.420 nan 0.000 0.223 152 P C -0.004 177.326 177.300 0.050 0.000 1.151 152 P CA 0.647 63.802 63.100 0.091 0.000 0.787 152 P CB 0.563 32.387 31.700 0.207 0.000 0.788 153 K N -0.087 120.344 120.400 0.052 0.000 1.824 153 K HA -0.223 4.097 4.320 0.001 0.000 0.120 153 K C 0.816 177.434 176.600 0.029 0.000 1.268 153 K CA 2.169 58.475 56.287 0.032 0.000 0.420 153 K CB -1.974 30.536 32.500 0.017 0.000 0.586 153 K HN 0.289 nan 8.250 nan 0.000 0.907 154 D N 1.400 121.808 120.400 0.013 0.000 2.336 154 D HA 0.033 4.673 4.640 0.001 0.000 0.228 154 D C -0.106 176.194 176.300 0.001 0.000 1.120 154 D CA 0.382 54.388 54.000 0.010 0.000 0.839 154 D CB -0.370 40.430 40.800 0.001 0.000 0.932 154 D HN 0.420 nan 8.370 nan 0.000 0.509 155 S N 0.511 116.209 115.700 -0.003 0.000 2.558 155 S HA 0.228 4.699 4.470 0.001 0.000 0.288 155 S C 0.232 174.825 174.600 -0.011 0.000 1.318 155 S CA -0.434 57.751 58.200 -0.025 0.000 1.056 155 S CB 0.883 64.053 63.200 -0.049 0.000 0.853 155 S HN 0.563 nan 8.310 nan 0.000 0.505 156 K N 0.902 121.286 120.400 -0.027 0.000 2.575 156 K HA 0.595 4.916 4.320 0.001 0.000 0.279 156 K C -1.745 174.836 176.600 -0.031 0.000 0.969 156 K CA -1.030 55.253 56.287 -0.006 0.000 0.868 156 K CB 1.141 33.641 32.500 -0.000 0.000 1.457 156 K HN 0.585 nan 8.250 nan 0.000 0.426 157 I N 1.503 122.070 120.570 -0.005 0.000 2.404 157 I HA 0.414 4.584 4.170 0.001 0.000 0.293 157 I C -0.369 175.665 176.117 -0.139 0.000 0.992 157 I CA -0.851 60.419 61.300 -0.048 0.000 1.149 157 I CB 1.821 39.854 38.000 0.055 0.000 1.315 157 I HN 0.526 nan 8.210 nan 0.000 0.446 158 R N 5.768 126.182 120.500 -0.143 0.000 2.439 158 R HA 0.642 4.982 4.340 0.001 0.000 0.310 158 R C -1.675 174.543 176.300 -0.136 0.000 0.955 158 R CA -0.530 55.483 56.100 -0.146 0.000 0.853 158 R CB 1.704 31.935 30.300 -0.115 0.000 1.171 158 R HN 0.445 nan 8.270 nan 0.000 0.449 159 V N 3.882 123.711 119.914 -0.141 0.000 2.398 159 V HA 0.376 4.496 4.120 0.001 0.000 0.286 159 V C -0.113 176.008 176.094 0.045 0.000 1.026 159 V CA -0.463 61.803 62.300 -0.057 0.000 0.868 159 V CB 1.779 33.565 31.823 -0.062 0.000 0.982 159 V HN 0.783 nan 8.190 nan 0.000 0.443 160 T N 6.246 120.819 114.554 0.033 0.000 2.829 160 T HA 0.587 4.938 4.350 0.001 0.000 0.280 160 T C -0.124 174.612 174.700 0.059 0.000 0.999 160 T CA -0.620 61.511 62.100 0.052 0.000 0.983 160 T CB 1.346 70.217 68.868 0.006 0.000 0.968 160 T HN 0.364 nan 8.240 nan 0.000 0.446 161 M N 2.075 121.716 119.600 0.068 0.000 2.368 161 M HA 0.415 4.895 4.480 0.001 0.000 0.311 161 M C 1.533 177.856 176.300 0.039 0.000 1.168 161 M CA -0.656 54.684 55.300 0.067 0.000 1.044 161 M CB 0.515 33.165 32.600 0.082 0.000 1.506 161 M HN 0.574 nan 8.290 nan 0.000 0.475 162 K N 1.191 121.611 120.400 0.033 0.000 2.089 162 K HA -0.221 4.100 4.320 0.001 0.000 0.210 162 K C 1.222 177.832 176.600 0.017 0.000 1.048 162 K CA 2.052 58.352 56.287 0.021 0.000 0.926 162 K CB -0.232 32.279 32.500 0.019 0.000 0.714 162 K HN 0.680 nan 8.250 nan 0.000 0.448 163 N N -0.568 118.144 118.700 0.020 0.000 2.461 163 N HA -0.023 4.718 4.740 0.001 0.000 0.188 163 N C 0.926 176.446 175.510 0.016 0.000 1.134 163 N CA 1.153 54.212 53.050 0.015 0.000 0.878 163 N CB 0.557 39.052 38.487 0.013 0.000 0.972 163 N HN 0.293 nan 8.380 nan 0.000 0.456 164 G N -0.626 108.188 108.800 0.024 0.000 2.194 164 G HA2 -0.241 3.719 3.960 0.001 0.000 0.236 164 G HA3 -0.241 3.719 3.960 0.001 0.000 0.236 164 G C -0.567 174.387 174.900 0.089 0.000 0.987 164 G CA 0.053 45.178 45.100 0.042 0.000 0.635 164 G HN 0.453 nan 8.290 nan 0.000 0.520 165 D N 0.557 120.970 120.400 0.021 0.000 2.400 165 D HA 0.546 5.186 4.640 0.001 0.000 0.238 165 D C 0.570 176.815 176.300 -0.091 0.000 1.157 165 D CA 0.990 54.932 54.000 -0.097 0.000 0.889 165 D CB 0.381 41.080 40.800 -0.168 0.000 1.199 165 D HN 0.611 nan 8.370 nan 0.000 0.436 166 F N -1.022 118.643 119.950 -0.475 0.000 2.662 166 F HA 0.663 5.191 4.527 0.002 0.000 0.312 166 F C -1.652 173.628 175.800 -0.867 0.000 1.113 166 F CA -1.245 56.457 58.000 -0.497 0.000 0.951 166 F CB 1.182 40.023 39.000 -0.264 0.000 1.344 166 F HN 0.160 nan 8.300 nan 0.000 0.462 167 Y N -0.437 119.848 120.300 -0.025 0.000 2.457 167 Y HA 0.615 5.165 4.550 0.000 0.000 0.343 167 Y C -0.585 175.160 175.900 -0.258 0.000 0.994 167 Y CA -1.112 56.871 58.100 -0.194 0.000 1.031 167 Y CB 2.723 41.005 38.460 -0.296 0.000 1.246 167 Y HN 0.716 nan 8.280 nan 0.000 0.449 168 T N 4.036 118.558 114.554 -0.053 0.000 2.797 168 T HA 0.519 4.869 4.350 0.001 0.000 0.279 168 T C -1.199 173.466 174.700 -0.058 0.000 0.991 168 T CA -0.613 61.425 62.100 -0.103 0.000 0.979 168 T CB 0.309 69.209 68.868 0.054 0.000 0.943 168 T HN 0.203 nan 8.240 nan 0.000 0.444 169 F N 2.479 122.466 119.950 0.062 0.000 2.332 169 F HA 0.324 4.851 4.527 0.000 0.000 0.368 169 F C 0.903 176.713 175.800 0.018 0.000 1.110 169 F CA -1.677 56.343 58.000 0.033 0.000 1.087 169 F CB 0.577 39.579 39.000 0.002 0.000 1.235 169 F HN 0.457 nan 8.300 nan 0.000 0.470 170 E N 4.449 124.776 120.200 0.212 0.000 2.257 170 E HA 0.138 4.488 4.350 0.001 0.000 0.278 170 E C 0.665 177.338 176.600 0.122 0.000 1.049 170 E CA -0.138 56.339 56.400 0.128 0.000 0.876 170 E CB 1.407 31.169 29.700 0.104 0.000 1.035 170 E HN 0.689 nan 8.360 nan 0.000 0.419 171 L N 2.662 123.941 121.223 0.094 0.000 2.552 171 L HA -0.107 4.234 4.340 0.001 0.000 0.227 171 L C 1.540 178.534 176.870 0.206 0.000 1.146 171 L CA 0.258 55.166 54.840 0.114 0.000 0.858 171 L CB -0.476 41.591 42.059 0.013 0.000 0.969 171 L HN 0.445 nan 8.230 nan 0.000 0.451 172 N N 1.140 119.926 118.700 0.142 0.000 2.322 172 N HA -0.036 4.705 4.740 0.001 0.000 0.194 172 N C 0.070 175.632 175.510 0.088 0.000 1.126 172 N CA -0.006 53.122 53.050 0.130 0.000 0.845 172 N CB 0.128 38.668 38.487 0.088 0.000 0.976 172 N HN 0.434 nan 8.380 nan 0.000 0.475 173 K N -1.363 119.095 120.400 0.097 0.000 2.556 173 K HA 0.342 4.663 4.320 0.001 0.000 0.274 173 K C -1.008 175.655 176.600 0.106 0.000 0.966 173 K CA -0.952 55.376 56.287 0.068 0.000 0.865 173 K CB 1.816 34.348 32.500 0.053 0.000 1.444 173 K HN -0.181 nan 8.250 nan 0.000 0.433 174 K N 1.127 121.567 120.400 0.066 0.000 2.440 174 K HA 0.023 4.343 4.320 0.001 0.000 0.270 174 K C -0.124 176.528 176.600 0.087 0.000 0.980 174 K CA -0.522 55.819 56.287 0.088 0.000 0.953 174 K CB 0.327 32.728 32.500 -0.165 0.000 0.925 174 K HN 0.573 nan 8.250 nan 0.000 0.497 175 L N 3.854 125.160 121.223 0.137 0.000 2.559 175 L HA -0.066 4.274 4.340 0.001 0.000 0.274 175 L C -0.507 176.350 176.870 -0.021 0.000 1.205 175 L CA 0.656 55.517 54.840 0.036 0.000 0.907 175 L CB 0.343 42.387 42.059 -0.025 0.000 1.153 175 L HN 0.544 nan 8.230 nan 0.000 0.490 176 Q N 2.463 122.233 119.800 -0.051 0.000 2.283 176 Q HA 0.011 4.351 4.340 0.001 0.000 0.301 176 Q C 1.548 177.466 176.000 -0.136 0.000 1.063 176 Q CA 1.054 56.798 55.803 -0.098 0.000 0.952 176 Q CB 0.418 29.047 28.738 -0.180 0.000 1.166 176 Q HN 0.839 nan 8.270 nan 0.000 0.381 177 T N -1.542 112.984 114.554 -0.046 0.000 2.803 177 T HA -0.267 4.083 4.350 0.001 0.000 0.269 177 T C 1.455 176.156 174.700 0.002 0.000 1.052 177 T CA 1.780 63.874 62.100 -0.011 0.000 1.136 177 T CB -0.421 68.462 68.868 0.024 0.000 0.864 177 T HN 0.835 nan 8.240 nan 0.000 0.467 178 H N 1.547 120.636 119.070 0.032 0.000 2.518 178 H HA 0.088 4.645 4.556 0.001 0.000 0.289 178 H C 1.861 177.213 175.328 0.040 0.000 1.051 178 H CA 0.903 56.971 56.048 0.034 0.000 1.280 178 H CB -0.315 29.466 29.762 0.032 0.000 1.380 178 H HN 0.424 nan 8.280 nan 0.000 0.566 179 R N -0.366 119.936 120.500 -0.330 0.000 2.300 179 R HA 0.202 4.542 4.340 0.001 0.000 0.199 179 R C 2.135 178.393 176.300 -0.069 0.000 0.920 179 R CA 0.237 56.228 56.100 -0.182 0.000 1.046 179 R CB 0.189 30.351 30.300 -0.230 0.000 0.984 179 R HN 0.258 nan 8.270 nan 0.000 0.493 180 M N -0.328 119.245 119.600 -0.046 0.000 2.296 180 M HA -0.028 4.452 4.480 0.001 0.000 0.265 180 M C 1.760 178.064 176.300 0.006 0.000 1.064 180 M CA 1.517 56.810 55.300 -0.013 0.000 1.109 180 M CB 0.151 32.764 32.600 0.020 0.000 1.396 180 M HN 0.261 nan 8.290 nan 0.000 0.430 181 G N -0.797 108.015 108.800 0.021 0.000 3.189 181 G HA2 0.010 3.970 3.960 0.001 0.000 0.225 181 G HA3 0.010 3.970 3.960 0.001 0.000 0.225 181 G C -0.334 174.579 174.900 0.021 0.000 1.159 181 G CA -0.293 44.826 45.100 0.032 0.000 0.763 181 G HN 0.243 nan 8.290 nan 0.000 0.549 182 D N 0.817 121.219 120.400 0.004 0.000 2.414 182 D HA 0.341 4.981 4.640 0.001 0.000 0.242 182 D C 0.524 176.799 176.300 -0.041 0.000 1.129 182 D CA 0.205 54.200 54.000 -0.008 0.000 0.885 182 D CB 2.087 42.880 40.800 -0.012 0.000 1.198 182 D HN 0.169 nan 8.370 nan 0.000 0.437 183 V N -0.430 119.462 119.914 -0.036 0.000 2.914 183 V HA 0.795 4.915 4.120 0.001 0.000 0.314 183 V C -0.209 175.852 176.094 -0.055 0.000 1.084 183 V CA -0.965 61.309 62.300 -0.043 0.000 0.963 183 V CB 1.805 33.624 31.823 -0.006 0.000 1.025 183 V HN 0.543 nan 8.190 nan 0.000 0.432 184 I N -0.789 119.745 120.570 -0.060 0.000 3.074 184 I HA 0.703 4.873 4.170 0.001 0.000 0.310 184 I C -1.185 174.931 176.117 -0.002 0.000 1.153 184 I CA -0.633 60.645 61.300 -0.036 0.000 0.993 184 I CB 2.341 40.287 38.000 -0.089 0.000 1.237 184 I HN 0.635 nan 8.210 nan 0.000 0.443 185 D N 2.741 123.154 120.400 0.023 0.000 2.365 185 D HA 0.291 4.931 4.640 0.001 0.000 0.237 185 D C 1.153 177.469 176.300 0.026 0.000 1.190 185 D CA 0.088 54.104 54.000 0.026 0.000 0.867 185 D CB 1.692 42.511 40.800 0.032 0.000 1.050 185 D HN 0.788 nan 8.370 nan 0.000 0.491 186 G N 3.868 112.679 108.800 0.018 0.000 2.448 186 G HA2 -0.247 3.713 3.960 0.001 0.000 0.219 186 G HA3 -0.247 3.713 3.960 0.001 0.000 0.219 186 G C 1.535 176.442 174.900 0.013 0.000 1.127 186 G CA 0.204 45.313 45.100 0.016 0.000 0.766 186 G HN 0.479 nan 8.290 nan 0.000 0.552 187 R N -0.067 120.442 120.500 0.014 0.000 2.189 187 R HA 0.029 4.369 4.340 0.001 0.000 0.223 187 R C 1.266 177.576 176.300 0.017 0.000 1.092 187 R CA 0.813 56.920 56.100 0.011 0.000 0.989 187 R CB 0.064 30.372 30.300 0.014 0.000 0.876 187 R HN 0.204 nan 8.270 nan 0.000 0.457 188 N N 0.054 118.770 118.700 0.027 0.000 2.230 188 N HA 0.114 4.854 4.740 0.001 0.000 0.202 188 N C -0.244 175.292 175.510 0.043 0.000 1.119 188 N CA 0.147 53.217 53.050 0.033 0.000 0.851 188 N CB 0.609 39.120 38.487 0.040 0.000 0.990 188 N HN 0.117 nan 8.380 nan 0.000 0.497 189 I N 1.059 121.654 120.570 0.042 0.000 2.556 189 I HA -0.037 4.134 4.170 0.001 0.000 0.284 189 I C 1.628 177.765 176.117 0.033 0.000 1.114 189 I CA 0.100 61.429 61.300 0.049 0.000 1.418 189 I CB 1.168 39.199 38.000 0.051 0.000 1.394 189 I HN -0.061 nan 8.210 nan 0.000 0.552 190 E N 6.505 126.723 120.200 0.030 0.000 2.175 190 E HA 0.085 4.435 4.350 0.001 0.000 0.195 190 E C -0.333 176.271 176.600 0.008 0.000 0.934 190 E CA 0.918 57.327 56.400 0.016 0.000 0.870 190 E CB 0.480 30.188 29.700 0.012 0.000 0.838 190 E HN 0.633 nan 8.360 nan 0.000 0.474 191 K N -0.858 119.543 120.400 0.002 0.000 2.597 191 K HA 0.477 4.797 4.320 0.001 0.000 0.282 191 K C -1.279 175.302 176.600 -0.032 0.000 0.975 191 K CA -0.728 55.551 56.287 -0.014 0.000 0.867 191 K CB 1.012 33.498 32.500 -0.023 0.000 1.465 191 K HN -0.048 nan 8.250 nan 0.000 0.417 192 I N 1.201 121.739 120.570 -0.054 0.000 2.499 192 I HA 0.294 4.464 4.170 0.001 0.000 0.288 192 I C -1.174 174.889 176.117 -0.091 0.000 1.048 192 I CA -0.618 60.628 61.300 -0.090 0.000 1.062 192 I CB 2.291 40.203 38.000 -0.147 0.000 1.238 192 I HN 0.595 nan 8.210 nan 0.000 0.426 193 E N 5.476 125.618 120.200 -0.096 0.000 2.199 193 E HA 0.593 4.943 4.350 0.001 0.000 0.265 193 E C -1.349 175.190 176.600 -0.103 0.000 0.882 193 E CA -0.773 55.571 56.400 -0.094 0.000 0.759 193 E CB 3.093 32.739 29.700 -0.089 0.000 1.148 193 E HN 0.208 nan 8.360 nan 0.000 0.412 194 V N 3.145 122.992 119.914 -0.111 0.000 2.448 194 V HA 0.327 4.448 4.120 0.001 0.000 0.295 194 V C -0.633 175.389 176.094 -0.119 0.000 1.025 194 V CA -1.087 61.142 62.300 -0.120 0.000 0.859 194 V CB 1.526 33.257 31.823 -0.152 0.000 0.988 194 V HN 0.594 nan 8.190 nan 0.000 0.431 195 N N 5.104 123.744 118.700 -0.099 0.000 2.424 195 N HA 0.723 5.464 4.740 0.001 0.000 0.271 195 N C -0.736 174.720 175.510 -0.091 0.000 0.985 195 N CA -0.329 52.667 53.050 -0.089 0.000 0.921 195 N CB 1.800 40.244 38.487 -0.071 0.000 1.149 195 N HN 0.550 nan 8.380 nan 0.000 0.492 196 L N 0.000 121.165 121.223 -0.096 0.000 2.949 196 L HA 0.000 4.340 4.340 0.001 0.000 0.249 196 L CA 0.000 54.788 54.840 -0.087 0.000 0.813 196 L CB 0.000 41.994 42.059 -0.109 0.000 0.961 196 L HN 0.000 nan 8.230 nan 0.000 0.502