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 3l8i_1_C DATA FIRST_RESID -1 DATA SEQUENCE GHMRMTMEEM KNEAETTSMV SMPLYAVMYP VFNELERVNL SAAQTLRAAF DATA SEQUENCE IKAEKENPGL TQDIIMKILE KKSVEVNFTE SLLRMAADDV EEYMIERPEP DATA SEQUENCE EFQDLNEKAR ALKQILSKIP DEINDRVRFL QTIKDIASAI KELLDTVNNV DATA SEQUENCE FKKYQYQNRR ALEHQKKEFV KYSKSFSDTL KTYFKDGKAI NVFVSANRLI DATA SEQUENCE HQTNLILQTF KT 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 -1 G C 0.000 174.635 174.900 -0.442 0.000 0.946 -1 G CA 0.000 44.944 45.100 -0.261 0.000 0.502 0 H N 0.092 119.159 119.070 -0.004 0.000 2.747 0 H HA 0.547 5.102 4.556 -0.002 0.000 0.371 0 H C -0.001 175.316 175.328 -0.018 0.000 1.161 0 H CA -0.537 55.507 56.048 -0.008 0.000 1.167 0 H CB 1.692 31.450 29.762 -0.006 0.000 1.732 0 H HN 0.341 nan 8.280 nan 0.000 0.544 1 M N 2.012 121.669 119.600 0.096 0.000 2.252 1 M HA 0.160 4.639 4.480 -0.002 0.000 0.333 1 M C 0.409 176.723 176.300 0.023 0.000 1.111 1 M CA 0.554 55.868 55.300 0.022 0.000 1.140 1 M CB 0.353 32.938 32.600 -0.025 0.000 1.538 1 M HN 0.204 nan 8.290 nan 0.000 0.448 2 R N 2.401 122.900 120.500 -0.002 0.000 2.637 2 R HA 0.580 4.919 4.340 -0.002 0.000 0.291 2 R C -1.140 175.151 176.300 -0.015 0.000 0.963 2 R CA -0.755 55.344 56.100 -0.001 0.000 0.901 2 R CB 1.845 32.148 30.300 0.004 0.000 1.160 2 R HN 0.724 nan 8.270 nan 0.000 0.457 3 M N 1.815 121.410 119.600 -0.008 0.000 2.157 3 M HA 0.164 4.643 4.480 -0.002 0.000 0.354 3 M C 0.187 176.488 176.300 0.002 0.000 1.170 3 M CA -0.194 55.103 55.300 -0.004 0.000 1.060 3 M CB 1.367 33.972 32.600 0.009 0.000 1.615 3 M HN 0.734 nan 8.290 nan 0.000 0.460 4 T N 2.250 116.805 114.554 0.001 0.000 2.868 4 T HA 0.181 4.530 4.350 -0.002 0.000 0.292 4 T C 1.350 176.057 174.700 0.012 0.000 1.028 4 T CA -0.857 61.245 62.100 0.004 0.000 1.059 4 T CB 0.786 69.654 68.868 0.001 0.000 0.991 4 T HN 0.753 nan 8.240 nan 0.000 0.531 5 M N 0.443 120.050 119.600 0.011 0.000 2.108 5 M HA -0.140 4.339 4.480 -0.002 0.000 0.257 5 M C 2.221 178.532 176.300 0.019 0.000 1.071 5 M CA 1.939 57.248 55.300 0.014 0.000 1.093 5 M CB -1.420 31.186 32.600 0.011 0.000 1.345 5 M HN 0.975 nan 8.290 nan 0.000 0.403 6 E N 0.196 120.406 120.200 0.016 0.000 2.031 6 E HA -0.204 4.145 4.350 -0.002 0.000 0.193 6 E C 1.817 178.435 176.600 0.030 0.000 0.994 6 E CA 1.398 57.810 56.400 0.019 0.000 0.800 6 E CB 0.070 29.778 29.700 0.013 0.000 0.752 6 E HN 0.549 nan 8.360 nan 0.000 0.447 7 E N 0.112 120.330 120.200 0.030 0.000 2.070 7 E HA -0.249 4.100 4.350 -0.002 0.000 0.197 7 E C 2.193 178.834 176.600 0.068 0.000 1.004 7 E CA 1.625 58.053 56.400 0.047 0.000 0.805 7 E CB -0.137 29.584 29.700 0.035 0.000 0.744 7 E HN 0.325 nan 8.360 nan 0.000 0.451 8 M N 0.627 120.260 119.600 0.055 0.000 2.073 8 M HA -0.260 4.219 4.480 -0.002 0.000 0.258 8 M C 2.455 178.792 176.300 0.063 0.000 1.070 8 M CA 1.677 57.014 55.300 0.061 0.000 1.103 8 M CB -0.233 32.392 32.600 0.041 0.000 1.321 8 M HN -0.050 nan 8.290 nan 0.000 0.405 9 K N 0.119 120.548 120.400 0.048 0.000 2.032 9 K HA -0.212 4.107 4.320 -0.002 0.000 0.209 9 K C 1.677 178.311 176.600 0.057 0.000 1.048 9 K CA 1.878 58.191 56.287 0.044 0.000 0.927 9 K CB -0.074 32.446 32.500 0.033 0.000 0.712 9 K HN 0.237 nan 8.250 nan 0.000 0.441 10 N N 1.081 119.818 118.700 0.062 0.000 2.069 10 N HA -0.206 4.533 4.740 -0.002 0.000 0.191 10 N C 1.609 177.184 175.510 0.109 0.000 1.031 10 N CA 1.437 54.531 53.050 0.074 0.000 0.852 10 N CB -0.254 38.275 38.487 0.069 0.000 1.018 10 N HN 0.374 nan 8.380 nan 0.000 0.423 11 E N 0.206 120.491 120.200 0.141 0.000 2.085 11 E HA -0.118 4.231 4.350 -0.002 0.000 0.194 11 E C 1.629 178.329 176.600 0.166 0.000 0.994 11 E CA 1.156 57.685 56.400 0.214 0.000 0.801 11 E CB -0.067 29.788 29.700 0.258 0.000 0.743 11 E HN 0.370 nan 8.360 nan 0.000 0.453 12 A N 0.620 123.502 122.820 0.103 0.000 2.067 12 A HA -0.136 4.183 4.320 -0.002 0.000 0.219 12 A C 1.676 179.294 177.584 0.056 0.000 1.158 12 A CA 1.123 53.198 52.037 0.063 0.000 0.661 12 A CB -0.215 18.811 19.000 0.044 0.000 0.801 12 A HN 0.277 nan 8.150 nan 0.000 0.452 13 E N -0.387 119.853 120.200 0.067 0.000 2.474 13 E HA -0.001 4.348 4.350 -0.002 0.000 0.194 13 E C 0.167 176.807 176.600 0.067 0.000 1.041 13 E CA 0.638 57.071 56.400 0.055 0.000 0.874 13 E CB 0.173 29.901 29.700 0.046 0.000 0.914 13 E HN 0.583 nan 8.360 nan 0.000 0.498 14 T N -0.689 113.927 114.554 0.103 0.000 3.154 14 T HA 0.211 4.560 4.350 -0.002 0.000 0.381 14 T C 0.445 175.247 174.700 0.170 0.000 1.368 14 T CA -0.622 61.553 62.100 0.125 0.000 1.155 14 T CB 0.783 69.730 68.868 0.130 0.000 1.120 14 T HN -0.032 nan 8.240 nan 0.000 0.570 15 T N -1.159 113.455 114.554 0.100 0.000 3.111 15 T HA 0.320 4.669 4.350 -0.002 0.000 0.284 15 T C 0.808 175.539 174.700 0.052 0.000 0.983 15 T CA 0.001 62.139 62.100 0.063 0.000 0.900 15 T CB -0.141 68.729 68.868 0.003 0.000 1.132 15 T HN 0.716 nan 8.240 nan 0.000 0.531 16 S N 0.788 116.525 115.700 0.062 0.000 2.617 16 S HA 0.462 4.931 4.470 -0.002 0.000 0.269 16 S C 1.445 176.072 174.600 0.046 0.000 1.292 16 S CA -0.769 57.456 58.200 0.041 0.000 1.010 16 S CB 1.259 64.480 63.200 0.034 0.000 0.944 16 S HN 0.310 nan 8.310 nan 0.000 0.536 17 M N 2.054 121.671 119.600 0.029 0.000 2.080 17 M HA -0.090 4.389 4.480 -0.002 0.000 0.260 17 M C 1.928 178.245 176.300 0.029 0.000 1.068 17 M CA 1.932 57.248 55.300 0.027 0.000 1.109 17 M CB -0.577 32.032 32.600 0.015 0.000 1.342 17 M HN 0.696 nan 8.290 nan 0.000 0.405 18 V N -0.123 119.804 119.914 0.023 0.000 2.794 18 V HA -0.245 3.874 4.120 -0.002 0.000 0.260 18 V C 1.680 177.785 176.094 0.018 0.000 1.103 18 V CA 2.241 64.552 62.300 0.018 0.000 1.125 18 V CB -0.375 31.457 31.823 0.015 0.000 0.702 18 V HN 0.567 nan 8.190 nan 0.000 0.494 19 S N -0.682 115.038 115.700 0.034 0.000 2.575 19 S HA 0.133 4.602 4.470 -0.002 0.000 0.215 19 S C 1.661 176.272 174.600 0.019 0.000 0.966 19 S CA 0.098 58.310 58.200 0.020 0.000 0.911 19 S CB 0.095 63.329 63.200 0.055 0.000 0.780 19 S HN 0.441 nan 8.310 nan 0.000 0.514 20 M N 1.497 121.140 119.600 0.071 0.000 2.202 20 M HA -0.028 4.451 4.480 -0.002 0.000 0.262 20 M C -1.072 175.235 176.300 0.013 0.000 1.063 20 M CA 1.245 56.615 55.300 0.117 0.000 1.097 20 M CB -2.633 30.012 32.600 0.074 0.000 1.382 20 M HN 0.090 nan 8.290 nan 0.000 0.413 21 P HA -0.129 nan 4.420 nan 0.000 0.220 21 P C 1.884 179.076 177.300 -0.180 0.000 1.148 21 P CA 0.767 63.815 63.100 -0.087 0.000 0.803 21 P CB -0.221 31.443 31.700 -0.061 0.000 0.782 22 L N -1.531 119.528 121.223 -0.273 0.000 2.081 22 L HA -0.223 4.116 4.340 -0.002 0.000 0.212 22 L C 1.681 178.136 176.870 -0.692 0.000 1.080 22 L CA 2.352 56.915 54.840 -0.462 0.000 0.754 22 L CB -0.796 40.901 42.059 -0.604 0.000 0.893 22 L HN 0.054 nan 8.230 nan 0.000 0.433 23 Y N -0.613 119.458 120.300 -0.381 0.000 2.301 23 Y HA 0.133 4.682 4.550 -0.002 0.000 0.295 23 Y C 2.636 178.402 175.900 -0.224 0.000 1.126 23 Y CA 0.822 58.618 58.100 -0.506 0.000 1.154 23 Y CB -0.915 37.292 38.460 -0.421 0.000 1.075 23 Y HN 0.156 nan 8.280 nan 0.000 0.534 24 A N -0.417 122.392 122.820 -0.018 0.000 1.930 24 A HA -0.050 4.269 4.320 -0.002 0.000 0.217 24 A C 2.104 179.656 177.584 -0.054 0.000 1.175 24 A CA 2.192 54.218 52.037 -0.018 0.000 0.627 24 A CB -0.853 18.137 19.000 -0.016 0.000 0.815 24 A HN 0.247 nan 8.150 nan 0.000 0.443 25 V N -1.373 118.478 119.914 -0.107 0.000 2.743 25 V HA -0.016 4.103 4.120 -0.002 0.000 0.237 25 V C 2.409 178.361 176.094 -0.237 0.000 1.113 25 V CA 1.085 63.300 62.300 -0.142 0.000 1.141 25 V CB -0.389 31.352 31.823 -0.136 0.000 0.873 25 V HN 0.368 nan 8.190 nan 0.000 0.486 26 M N -0.812 118.588 119.600 -0.333 0.000 2.193 26 M HA -0.023 4.456 4.480 -0.002 0.000 0.265 26 M C 2.339 178.219 176.300 -0.699 0.000 1.071 26 M CA 1.674 56.579 55.300 -0.659 0.000 1.140 26 M CB -1.145 31.010 32.600 -0.742 0.000 1.369 26 M HN 0.322 nan 8.290 nan 0.000 0.423 27 Y N 0.414 120.482 120.300 -0.388 0.000 2.128 27 Y HA -0.133 4.416 4.550 -0.002 0.000 0.284 27 Y C -0.229 175.603 175.900 -0.114 0.000 1.154 27 Y CA 1.152 59.191 58.100 -0.102 0.000 1.149 27 Y CB -2.655 35.863 38.460 0.097 0.000 0.976 27 Y HN 0.213 nan 8.280 nan 0.000 0.505 28 P HA -0.158 nan 4.420 nan 0.000 0.216 28 P C 2.050 179.306 177.300 -0.073 0.000 1.150 28 P CA 1.608 64.704 63.100 -0.006 0.000 0.837 28 P CB -0.012 31.674 31.700 -0.024 0.000 0.786 29 V N -1.349 118.435 119.914 -0.217 0.000 2.343 29 V HA -0.227 3.892 4.120 -0.002 0.000 0.247 29 V C 2.096 178.105 176.094 -0.143 0.000 1.051 29 V CA 1.773 63.925 62.300 -0.247 0.000 1.036 29 V CB -1.333 30.242 31.823 -0.413 0.000 0.654 29 V HN -0.027 nan 8.190 nan 0.000 0.451 30 F N 0.218 120.147 119.950 -0.034 0.000 2.234 30 F HA -0.074 4.453 4.527 0.001 0.000 0.299 30 F C 2.305 178.084 175.800 -0.035 0.000 1.087 30 F CA 0.930 58.899 58.000 -0.051 0.000 1.340 30 F CB -1.205 37.734 39.000 -0.103 0.000 1.031 30 F HN 0.199 nan 8.300 nan 0.000 0.500 31 N N 0.548 119.324 118.700 0.127 0.000 2.166 31 N HA -0.174 4.565 4.740 -0.002 0.000 0.186 31 N C 1.506 177.058 175.510 0.070 0.000 1.019 31 N CA 1.361 54.465 53.050 0.089 0.000 0.856 31 N CB 0.059 38.590 38.487 0.074 0.000 0.993 31 N HN 0.430 nan 8.380 nan 0.000 0.426 32 E N 0.077 120.307 120.200 0.050 0.000 2.190 32 E HA -0.074 4.275 4.350 -0.002 0.000 0.191 32 E C 1.793 178.419 176.600 0.043 0.000 0.978 32 E CA 0.061 56.484 56.400 0.038 0.000 0.839 32 E CB 0.063 29.775 29.700 0.020 0.000 0.787 32 E HN 0.129 nan 8.360 nan 0.000 0.473 33 L N 1.957 123.218 121.223 0.064 0.000 2.131 33 L HA -0.166 4.173 4.340 -0.002 0.000 0.210 33 L C 2.140 179.043 176.870 0.056 0.000 1.092 33 L CA 1.749 56.633 54.840 0.074 0.000 0.759 33 L CB -0.342 41.796 42.059 0.131 0.000 0.903 33 L HN 0.092 nan 8.230 nan 0.000 0.435 34 E N -0.595 119.640 120.200 0.060 0.000 2.097 34 E HA -0.275 4.074 4.350 -0.002 0.000 0.196 34 E C 2.224 178.817 176.600 -0.013 0.000 1.000 34 E CA 1.422 57.838 56.400 0.027 0.000 0.804 34 E CB 0.008 29.737 29.700 0.049 0.000 0.740 34 E HN 0.521 nan 8.360 nan 0.000 0.454 35 R N -0.400 120.097 120.500 -0.005 0.000 2.115 35 R HA -0.092 4.247 4.340 -0.002 0.000 0.230 35 R C 2.236 178.524 176.300 -0.020 0.000 1.111 35 R CA 1.313 57.398 56.100 -0.026 0.000 0.976 35 R CB 0.049 30.348 30.300 -0.003 0.000 0.870 35 R HN 0.142 nan 8.270 nan 0.000 0.445 36 V N -0.019 119.895 119.914 -0.001 0.000 2.743 36 V HA 0.032 4.151 4.120 -0.002 0.000 0.237 36 V C 0.456 176.552 176.094 0.003 0.000 1.113 36 V CA 0.413 62.715 62.300 0.003 0.000 1.141 36 V CB -0.056 31.775 31.823 0.014 0.000 0.873 36 V HN 0.168 nan 8.190 nan 0.000 0.486 37 N N 1.590 120.297 118.700 0.012 0.000 2.816 37 N HA 0.231 4.970 4.740 -0.002 0.000 0.236 37 N C 0.622 176.137 175.510 0.008 0.000 1.076 37 N CA -0.117 52.941 53.050 0.013 0.000 0.902 37 N CB 0.868 39.370 38.487 0.025 0.000 1.149 37 N HN 0.168 nan 8.380 nan 0.000 0.506 38 L N 1.413 122.632 121.223 -0.007 0.000 1.994 38 L HA -0.102 4.237 4.340 -0.002 0.000 0.208 38 L C 1.693 178.553 176.870 -0.017 0.000 1.071 38 L CA 1.608 56.437 54.840 -0.017 0.000 0.745 38 L CB -0.623 41.418 42.059 -0.030 0.000 0.892 38 L HN 0.438 nan 8.230 nan 0.000 0.431 39 S N -0.533 115.159 115.700 -0.013 0.000 2.382 39 S HA -0.134 4.335 4.470 -0.002 0.000 0.228 39 S C 2.061 176.651 174.600 -0.018 0.000 1.027 39 S CA 1.300 59.491 58.200 -0.016 0.000 0.991 39 S CB -0.114 63.080 63.200 -0.010 0.000 0.823 39 S HN 0.627 nan 8.310 nan 0.000 0.469 40 A N 1.005 123.823 122.820 -0.003 0.000 1.929 40 A HA 0.308 4.627 4.320 -0.002 0.000 0.216 40 A C 2.401 179.981 177.584 -0.007 0.000 1.176 40 A CA 1.604 53.645 52.037 0.008 0.000 0.628 40 A CB -1.195 17.825 19.000 0.033 0.000 0.816 40 A HN 0.676 nan 8.150 nan 0.000 0.444 41 A N -0.677 122.140 122.820 -0.006 0.000 1.898 41 A HA -0.161 4.158 4.320 -0.002 0.000 0.216 41 A C 2.137 179.594 177.584 -0.210 0.000 1.181 41 A CA 2.002 54.012 52.037 -0.045 0.000 0.620 41 A CB -0.569 18.455 19.000 0.040 0.000 0.819 41 A HN 0.577 nan 8.150 nan 0.000 0.442 42 Q N -0.209 119.514 119.800 -0.129 0.000 1.985 42 Q HA -0.181 4.158 4.340 -0.002 0.000 0.207 42 Q C 2.052 177.959 176.000 -0.154 0.000 0.996 42 Q CA 3.095 58.817 55.803 -0.134 0.000 0.851 42 Q CB -0.774 27.921 28.738 -0.071 0.000 0.921 42 Q HN 0.576 nan 8.270 nan 0.000 0.418 43 T N 0.779 115.272 114.554 -0.103 0.000 2.788 43 T HA -0.099 4.250 4.350 -0.002 0.000 0.268 43 T C 1.799 176.446 174.700 -0.088 0.000 1.044 43 T CA 1.310 63.364 62.100 -0.077 0.000 1.139 43 T CB -0.243 68.600 68.868 -0.040 0.000 0.867 43 T HN 0.189 nan 8.240 nan 0.000 0.454 44 L N 0.391 121.548 121.223 -0.111 0.000 2.005 44 L HA -0.022 4.317 4.340 -0.002 0.000 0.207 44 L C 2.938 179.697 176.870 -0.184 0.000 1.072 44 L CA 1.307 56.129 54.840 -0.031 0.000 0.744 44 L CB -0.413 41.707 42.059 0.102 0.000 0.895 44 L HN 0.130 nan 8.230 nan 0.000 0.433 45 R N 0.176 120.187 120.500 -0.815 0.000 2.091 45 R HA -0.213 4.126 4.340 -0.002 0.000 0.238 45 R C 2.262 178.451 176.300 -0.185 0.000 1.136 45 R CA 1.555 57.158 56.100 -0.829 0.000 0.959 45 R CB -0.273 29.497 30.300 -0.883 0.000 0.856 45 R HN 0.365 nan 8.270 nan 0.000 0.437 46 A N 0.609 123.339 122.820 -0.151 0.000 1.902 46 A HA -0.111 4.208 4.320 -0.002 0.000 0.217 46 A C 2.347 179.920 177.584 -0.018 0.000 1.181 46 A CA 1.744 53.746 52.037 -0.058 0.000 0.623 46 A CB -0.762 18.200 19.000 -0.062 0.000 0.818 46 A HN 0.556 nan 8.150 nan 0.000 0.443 47 A N -1.550 121.250 122.820 -0.033 0.000 1.929 47 A HA 0.092 4.411 4.320 -0.002 0.000 0.216 47 A C 1.934 179.461 177.584 -0.094 0.000 1.176 47 A CA 1.283 53.272 52.037 -0.081 0.000 0.628 47 A CB -0.651 18.264 19.000 -0.141 0.000 0.816 47 A HN 0.444 nan 8.150 nan 0.000 0.444 48 F N 0.165 120.117 119.950 0.003 0.000 2.146 48 F HA -0.118 4.409 4.527 -0.001 0.000 0.298 48 F C 2.157 177.988 175.800 0.052 0.000 1.096 48 F CA 0.933 58.972 58.000 0.065 0.000 1.275 48 F CB -0.152 38.966 39.000 0.197 0.000 1.008 48 F HN 0.108 nan 8.300 nan 0.000 0.480 49 I N 0.276 120.980 120.570 0.223 0.000 2.163 49 I HA -0.299 3.870 4.170 -0.002 0.000 0.243 49 I C 2.372 178.544 176.117 0.090 0.000 1.085 49 I CA 1.538 62.932 61.300 0.157 0.000 1.347 49 I CB -1.244 36.840 38.000 0.140 0.000 1.044 49 I HN 0.169 nan 8.210 nan 0.000 0.408 50 K N 0.760 121.190 120.400 0.050 0.000 2.025 50 K HA -0.108 4.211 4.320 -0.002 0.000 0.207 50 K C 2.237 178.841 176.600 0.008 0.000 1.049 50 K CA 1.427 57.726 56.287 0.020 0.000 0.933 50 K CB 0.024 32.521 32.500 -0.004 0.000 0.714 50 K HN 0.236 nan 8.250 nan 0.000 0.438 51 A N 1.190 124.000 122.820 -0.016 0.000 1.877 51 A HA -0.217 4.102 4.320 -0.002 0.000 0.216 51 A C 1.983 179.570 177.584 0.004 0.000 1.186 51 A CA 2.000 54.017 52.037 -0.032 0.000 0.620 51 A CB -0.601 18.337 19.000 -0.103 0.000 0.822 51 A HN 0.431 nan 8.150 nan 0.000 0.443 52 E N 0.236 120.460 120.200 0.039 0.000 2.110 52 E HA -0.213 4.136 4.350 -0.002 0.000 0.193 52 E C 1.949 178.571 176.600 0.036 0.000 0.988 52 E CA 1.816 58.242 56.400 0.043 0.000 0.804 52 E CB -0.182 29.546 29.700 0.047 0.000 0.745 52 E HN 0.531 nan 8.360 nan 0.000 0.458 53 K N 1.001 121.427 120.400 0.044 0.000 2.063 53 K HA -0.158 4.161 4.320 -0.002 0.000 0.208 53 K C 1.868 178.485 176.600 0.030 0.000 1.048 53 K CA 2.049 58.363 56.287 0.045 0.000 0.928 53 K CB -0.277 32.254 32.500 0.052 0.000 0.713 53 K HN 0.197 nan 8.250 nan 0.000 0.442 54 E N -0.250 119.962 120.200 0.019 0.000 2.208 54 E HA -0.007 4.341 4.350 -0.002 0.000 0.193 54 E C -0.266 176.340 176.600 0.009 0.000 0.988 54 E CA 0.613 57.019 56.400 0.011 0.000 0.828 54 E CB 0.128 29.829 29.700 0.002 0.000 0.763 54 E HN 0.376 nan 8.360 nan 0.000 0.478 55 N N 1.095 119.802 118.700 0.011 0.000 2.726 55 N HA 0.194 4.933 4.740 -0.002 0.000 0.253 55 N C -2.869 172.650 175.510 0.015 0.000 1.530 55 N CA -1.100 51.956 53.050 0.009 0.000 0.772 55 N CB 1.437 39.925 38.487 0.002 0.000 1.220 55 N HN -0.104 nan 8.380 nan 0.000 0.508 56 P HA 0.017 nan 4.420 nan 0.000 0.261 56 P C 1.092 178.403 177.300 0.017 0.000 1.173 56 P CA 1.268 64.381 63.100 0.022 0.000 0.760 56 P CB 0.412 32.127 31.700 0.025 0.000 0.783 57 G N 2.181 110.991 108.800 0.017 0.000 2.201 57 G HA2 -0.270 3.689 3.960 -0.002 0.000 0.212 57 G HA3 -0.270 3.689 3.960 -0.002 0.000 0.212 57 G C 0.627 175.538 174.900 0.020 0.000 0.994 57 G CA 0.141 45.250 45.100 0.015 0.000 0.644 57 G HN 0.539 nan 8.290 nan 0.000 0.508 58 L N 1.720 122.958 121.223 0.025 0.000 2.017 58 L HA 0.133 4.472 4.340 -0.002 0.000 0.208 58 L C 2.712 179.620 176.870 0.064 0.000 1.073 58 L CA 3.439 58.299 54.840 0.033 0.000 0.745 58 L CB -1.223 40.850 42.059 0.023 0.000 0.894 58 L HN 0.282 nan 8.230 nan 0.000 0.432 59 T N -0.884 113.723 114.554 0.088 0.000 2.746 59 T HA -0.237 4.112 4.350 -0.002 0.000 0.267 59 T C 1.721 176.457 174.700 0.061 0.000 1.039 59 T CA 1.533 63.711 62.100 0.129 0.000 1.142 59 T CB -0.198 68.727 68.868 0.095 0.000 0.866 59 T HN 0.395 nan 8.240 nan 0.000 0.444 60 Q N 1.604 121.420 119.800 0.025 0.000 2.096 60 Q HA -0.150 4.189 4.340 -0.002 0.000 0.204 60 Q C 1.627 177.638 176.000 0.019 0.000 0.982 60 Q CA 1.940 57.749 55.803 0.011 0.000 0.850 60 Q CB -0.596 28.145 28.738 0.004 0.000 0.901 60 Q HN 0.449 nan 8.270 nan 0.000 0.422 61 D N -0.474 119.941 120.400 0.025 0.000 2.117 61 D HA -0.091 4.548 4.640 -0.002 0.000 0.198 61 D C 1.723 178.041 176.300 0.030 0.000 0.982 61 D CA 1.433 55.447 54.000 0.023 0.000 0.828 61 D CB -0.061 40.750 40.800 0.019 0.000 0.967 61 D HN 0.353 nan 8.370 nan 0.000 0.464 62 I N 0.338 120.940 120.570 0.052 0.000 2.179 62 I HA -0.238 3.931 4.170 -0.002 0.000 0.242 62 I C 2.153 178.301 176.117 0.051 0.000 1.088 62 I CA 0.847 62.188 61.300 0.069 0.000 1.357 62 I CB -0.213 37.869 38.000 0.137 0.000 1.051 62 I HN 0.032 nan 8.210 nan 0.000 0.409 63 I N -0.145 120.448 120.570 0.039 0.000 2.163 63 I HA -0.319 3.850 4.170 -0.002 0.000 0.243 63 I C 2.531 178.652 176.117 0.007 0.000 1.085 63 I CA 1.235 62.541 61.300 0.011 0.000 1.347 63 I CB -0.321 37.671 38.000 -0.012 0.000 1.044 63 I HN 0.231 nan 8.210 nan 0.000 0.408 64 M N 0.418 120.023 119.600 0.008 0.000 2.149 64 M HA -0.204 4.275 4.480 -0.002 0.000 0.261 64 M C 2.147 178.452 176.300 0.008 0.000 1.064 64 M CA 1.722 57.026 55.300 0.006 0.000 1.102 64 M CB -1.101 31.502 32.600 0.006 0.000 1.369 64 M HN 0.137 nan 8.290 nan 0.000 0.408 65 K N -0.301 120.106 120.400 0.013 0.000 2.167 65 K HA 0.041 4.360 4.320 -0.002 0.000 0.203 65 K C 1.959 178.566 176.600 0.011 0.000 1.052 65 K CA 0.759 57.053 56.287 0.012 0.000 0.956 65 K CB -0.057 32.451 32.500 0.014 0.000 0.735 65 K HN 0.227 nan 8.250 nan 0.000 0.451 66 I N 1.106 121.684 120.570 0.013 0.000 2.179 66 I HA -0.294 3.875 4.170 -0.002 0.000 0.242 66 I C 1.974 178.095 176.117 0.007 0.000 1.088 66 I CA 1.237 62.542 61.300 0.009 0.000 1.357 66 I CB -0.195 37.811 38.000 0.010 0.000 1.051 66 I HN 0.107 nan 8.210 nan 0.000 0.409 67 L N 0.158 121.384 121.223 0.005 0.000 2.127 67 L HA -0.226 4.113 4.340 -0.002 0.000 0.211 67 L C 2.365 179.240 176.870 0.008 0.000 1.089 67 L CA 1.376 56.219 54.840 0.005 0.000 0.757 67 L CB -0.636 41.423 42.059 0.001 0.000 0.899 67 L HN 0.292 nan 8.230 nan 0.000 0.434 68 E N 0.269 120.474 120.200 0.008 0.000 2.204 68 E HA -0.192 4.157 4.350 -0.002 0.000 0.195 68 E C 1.202 177.809 176.600 0.011 0.000 0.990 68 E CA 0.971 57.377 56.400 0.009 0.000 0.821 68 E CB 0.121 29.826 29.700 0.008 0.000 0.750 68 E HN 0.356 nan 8.360 nan 0.000 0.477 69 K N 0.477 120.884 120.400 0.011 0.000 2.675 69 K HA 0.081 4.400 4.320 -0.002 0.000 0.213 69 K C 1.082 177.694 176.600 0.021 0.000 1.074 69 K CA -0.148 56.147 56.287 0.013 0.000 1.172 69 K CB 0.386 32.890 32.500 0.006 0.000 0.927 69 K HN -0.058 nan 8.250 nan 0.000 0.471 70 K N 0.593 121.008 120.400 0.024 0.000 2.059 70 K HA -0.202 4.117 4.320 -0.002 0.000 0.212 70 K C 1.669 178.299 176.600 0.050 0.000 1.050 70 K CA 1.825 58.133 56.287 0.034 0.000 0.927 70 K CB 0.025 32.542 32.500 0.028 0.000 0.714 70 K HN 0.023 nan 8.250 nan 0.000 0.447 71 S N 0.122 115.850 115.700 0.046 0.000 2.370 71 S HA -0.121 4.348 4.470 -0.002 0.000 0.226 71 S C 1.887 176.527 174.600 0.067 0.000 1.033 71 S CA 1.327 59.561 58.200 0.056 0.000 1.011 71 S CB -0.188 63.037 63.200 0.043 0.000 0.852 71 S HN 0.181 nan 8.310 nan 0.000 0.457 72 V N 1.940 121.887 119.914 0.056 0.000 2.282 72 V HA -0.178 3.941 4.120 -0.002 0.000 0.249 72 V C 2.571 178.731 176.094 0.110 0.000 1.057 72 V CA 1.689 64.028 62.300 0.064 0.000 1.032 72 V CB -0.565 31.275 31.823 0.028 0.000 0.645 72 V HN 0.391 nan 8.190 nan 0.000 0.447 73 E N -0.121 120.139 120.200 0.100 0.000 2.106 73 E HA -0.123 4.226 4.350 -0.002 0.000 0.192 73 E C 2.267 178.986 176.600 0.198 0.000 0.984 73 E CA 1.063 57.553 56.400 0.151 0.000 0.806 73 E CB -0.257 29.502 29.700 0.098 0.000 0.750 73 E HN 0.505 nan 8.360 nan 0.000 0.458 74 V N 1.481 121.489 119.914 0.156 0.000 2.307 74 V HA -0.248 3.871 4.120 -0.002 0.000 0.245 74 V C 2.262 178.442 176.094 0.144 0.000 1.045 74 V CA 1.895 64.306 62.300 0.186 0.000 1.024 74 V CB -0.670 31.255 31.823 0.170 0.000 0.651 74 V HN 0.266 nan 8.190 nan 0.000 0.449 75 N N -0.073 118.693 118.700 0.110 0.000 2.043 75 N HA -0.257 4.482 4.740 -0.002 0.000 0.193 75 N C 1.763 177.316 175.510 0.073 0.000 1.037 75 N CA 1.933 55.020 53.050 0.063 0.000 0.851 75 N CB -0.309 38.219 38.487 0.069 0.000 1.027 75 N HN 0.391 nan 8.380 nan 0.000 0.422 76 F N 1.037 120.985 119.950 -0.002 0.000 2.095 76 F HA -0.160 4.367 4.527 -0.001 0.000 0.298 76 F C 2.276 178.069 175.800 -0.011 0.000 1.104 76 F CA 1.737 59.734 58.000 -0.005 0.000 1.232 76 F CB -0.950 38.056 39.000 0.010 0.000 0.987 76 F HN 0.026 nan 8.300 nan 0.000 0.475 77 T N 0.045 114.631 114.554 0.053 0.000 2.720 77 T HA -0.211 4.138 4.350 -0.002 0.000 0.268 77 T C 1.740 176.329 174.700 -0.185 0.000 1.037 77 T CA 1.740 63.820 62.100 -0.032 0.000 1.144 77 T CB -0.396 68.576 68.868 0.174 0.000 0.864 77 T HN 0.391 nan 8.240 nan 0.000 0.444 78 E N 0.953 120.991 120.200 -0.270 0.000 2.070 78 E HA -0.124 4.225 4.350 -0.002 0.000 0.197 78 E C 2.601 178.990 176.600 -0.352 0.000 1.004 78 E CA 1.457 57.550 56.400 -0.513 0.000 0.805 78 E CB -0.143 29.251 29.700 -0.510 0.000 0.744 78 E HN 0.366 nan 8.360 nan 0.000 0.451 79 S N 0.894 116.416 115.700 -0.297 0.000 2.368 79 S HA -0.112 4.357 4.470 -0.002 0.000 0.225 79 S C 1.928 176.346 174.600 -0.303 0.000 1.030 79 S CA 0.559 58.597 58.200 -0.269 0.000 0.999 79 S CB -0.163 62.895 63.200 -0.235 0.000 0.844 79 S HN 0.190 nan 8.310 nan 0.000 0.459 80 L N 0.944 121.905 121.223 -0.437 0.000 2.013 80 L HA -0.150 4.189 4.340 -0.002 0.000 0.212 80 L C 2.413 179.166 176.870 -0.195 0.000 1.073 80 L CA 1.536 56.168 54.840 -0.346 0.000 0.753 80 L CB -1.083 40.749 42.059 -0.378 0.000 0.890 80 L HN 0.350 nan 8.230 nan 0.000 0.432 81 L N 0.068 121.181 121.223 -0.184 0.000 2.017 81 L HA -0.178 4.161 4.340 -0.002 0.000 0.208 81 L C 2.739 179.538 176.870 -0.119 0.000 1.073 81 L CA 1.648 56.414 54.840 -0.124 0.000 0.745 81 L CB -0.628 41.356 42.059 -0.126 0.000 0.894 81 L HN 0.135 nan 8.230 nan 0.000 0.432 82 R N -0.885 119.526 120.500 -0.148 0.000 2.152 82 R HA -0.156 4.183 4.340 -0.002 0.000 0.232 82 R C 2.168 178.420 176.300 -0.079 0.000 1.117 82 R CA 1.768 57.801 56.100 -0.111 0.000 0.981 82 R CB -0.462 29.766 30.300 -0.120 0.000 0.870 82 R HN 0.506 nan 8.270 nan 0.000 0.451 83 M N -0.156 119.392 119.600 -0.087 0.000 2.514 83 M HA 0.116 4.595 4.480 -0.002 0.000 0.258 83 M C 1.776 178.055 176.300 -0.035 0.000 1.119 83 M CA 0.856 56.122 55.300 -0.056 0.000 1.111 83 M CB 0.194 32.753 32.600 -0.068 0.000 1.390 83 M HN 0.083 nan 8.290 nan 0.000 0.475 84 A N 0.529 123.319 122.820 -0.051 0.000 2.121 84 A HA 0.143 4.462 4.320 -0.002 0.000 0.218 84 A C 1.979 179.526 177.584 -0.061 0.000 1.154 84 A CA 1.392 53.401 52.037 -0.047 0.000 0.679 84 A CB -0.673 18.294 19.000 -0.055 0.000 0.795 84 A HN 0.656 nan 8.150 nan 0.000 0.458 85 A N -0.550 122.244 122.820 -0.044 0.000 2.308 85 A HA 0.307 4.626 4.320 -0.002 0.000 0.217 85 A C 0.164 177.753 177.584 0.009 0.000 1.216 85 A CA -0.117 51.897 52.037 -0.040 0.000 0.864 85 A CB -0.134 18.846 19.000 -0.034 0.000 0.902 85 A HN 0.376 nan 8.150 nan 0.000 0.499 86 D N 0.316 120.737 120.400 0.036 0.000 2.393 86 D HA 0.230 4.869 4.640 -0.002 0.000 0.246 86 D C 0.141 176.528 176.300 0.145 0.000 1.275 86 D CA 0.390 54.431 54.000 0.068 0.000 0.979 86 D CB 0.155 40.986 40.800 0.052 0.000 1.101 86 D HN 0.189 nan 8.370 nan 0.000 0.505 87 D N -0.497 119.968 120.400 0.108 0.000 3.400 87 D HA -0.150 4.489 4.640 -0.002 0.000 0.226 87 D C 0.708 177.105 176.300 0.161 0.000 1.152 87 D CA 0.062 54.121 54.000 0.099 0.000 1.008 87 D CB -0.446 40.391 40.800 0.062 0.000 0.866 87 D HN 0.075 nan 8.370 nan 0.000 0.402 88 V N 2.878 122.855 119.914 0.105 0.000 2.488 88 V HA -0.129 3.990 4.120 -0.002 0.000 0.246 88 V C 2.370 178.506 176.094 0.070 0.000 1.046 88 V CA 1.814 64.182 62.300 0.114 0.000 1.053 88 V CB -0.188 31.672 31.823 0.062 0.000 0.679 88 V HN 0.516 nan 8.190 nan 0.000 0.458 89 E N -0.345 119.861 120.200 0.011 0.000 2.418 89 E HA -0.178 4.170 4.350 -0.002 0.000 0.197 89 E C 2.105 178.659 176.600 -0.076 0.000 1.026 89 E CA 0.381 56.767 56.400 -0.024 0.000 0.862 89 E CB 0.207 29.890 29.700 -0.028 0.000 0.799 89 E HN 0.523 nan 8.360 nan 0.000 0.518 90 E N -0.107 119.998 120.200 -0.158 0.000 2.057 90 E HA -0.093 4.256 4.350 -0.002 0.000 0.190 90 E C 0.704 177.110 176.600 -0.323 0.000 0.969 90 E CA 0.714 56.923 56.400 -0.319 0.000 0.812 90 E CB -0.034 29.335 29.700 -0.552 0.000 0.777 90 E HN 0.361 nan 8.360 nan 0.000 0.455 91 Y N 0.166 120.457 120.300 -0.015 0.000 2.471 91 Y HA 0.173 4.722 4.550 -0.002 0.000 0.321 91 Y C 0.802 176.694 175.900 -0.014 0.000 1.195 91 Y CA -0.355 57.735 58.100 -0.016 0.000 1.272 91 Y CB -0.295 38.153 38.460 -0.020 0.000 1.097 91 Y HN -0.007 nan 8.280 nan 0.000 0.507 92 M N 0.935 120.572 119.600 0.062 0.000 2.233 92 M HA 0.349 4.828 4.480 -0.002 0.000 0.355 92 M C -0.594 175.714 176.300 0.013 0.000 1.191 92 M CA -0.407 54.914 55.300 0.036 0.000 1.101 92 M CB 0.470 33.074 32.600 0.007 0.000 1.592 92 M HN -0.038 nan 8.290 nan 0.000 0.461 93 I N 4.485 125.064 120.570 0.015 0.000 2.648 93 I HA -0.008 4.161 4.170 -0.002 0.000 0.284 93 I C 1.287 177.362 176.117 -0.070 0.000 1.153 93 I CA 0.296 61.586 61.300 -0.017 0.000 1.426 93 I CB 0.358 38.371 38.000 0.022 0.000 1.381 93 I HN 0.794 nan 8.210 nan 0.000 0.571 94 E N 5.114 125.246 120.200 -0.113 0.000 2.072 94 E HA -0.082 4.267 4.350 -0.002 0.000 0.191 94 E C 0.733 177.240 176.600 -0.155 0.000 0.985 94 E CA 0.543 56.870 56.400 -0.121 0.000 0.801 94 E CB 0.026 29.653 29.700 -0.122 0.000 0.750 94 E HN 0.454 nan 8.360 nan 0.000 0.452 95 R N 2.065 122.405 120.500 -0.268 0.000 2.585 95 R HA -0.025 4.314 4.340 -0.002 0.000 0.275 95 R C -1.789 174.419 176.300 -0.153 0.000 1.018 95 R CA -0.589 55.329 56.100 -0.304 0.000 1.072 95 R CB 0.212 30.112 30.300 -0.667 0.000 0.953 95 R HN 0.015 nan 8.270 nan 0.000 0.419 96 P HA 0.118 nan 4.420 nan 0.000 0.236 96 P C -0.896 176.409 177.300 0.008 0.000 1.709 96 P CA 0.176 63.256 63.100 -0.033 0.000 0.942 96 P CB 0.453 32.136 31.700 -0.028 0.000 1.615 97 E N 0.918 121.136 120.200 0.030 0.000 2.166 97 E HA 0.225 4.574 4.350 -0.002 0.000 0.275 97 E C -1.898 174.799 176.600 0.160 0.000 0.941 97 E CA -2.136 54.343 56.400 0.132 0.000 0.784 97 E CB 1.704 31.535 29.700 0.218 0.000 1.115 97 E HN 0.004 nan 8.360 nan 0.000 0.399 98 P HA -0.176 nan 4.420 nan 0.000 0.216 98 P C 0.792 178.136 177.300 0.073 0.000 1.150 98 P CA 1.282 64.433 63.100 0.086 0.000 0.843 98 P CB 0.480 32.222 31.700 0.069 0.000 0.787 99 E N -1.405 118.857 120.200 0.103 0.000 2.077 99 E HA -0.129 4.220 4.350 -0.002 0.000 0.193 99 E C 1.670 178.173 176.600 -0.160 0.000 0.989 99 E CA 1.130 57.525 56.400 -0.010 0.000 0.800 99 E CB -0.982 28.751 29.700 0.055 0.000 0.746 99 E HN 0.283 nan 8.360 nan 0.000 0.452 100 F N 0.668 120.540 119.950 -0.128 0.000 2.325 100 F HA -0.100 4.426 4.527 -0.002 0.000 0.299 100 F C 2.270 177.986 175.800 -0.140 0.000 1.090 100 F CA 0.773 58.648 58.000 -0.208 0.000 1.392 100 F CB 0.123 38.970 39.000 -0.257 0.000 1.053 100 F HN -0.013 nan 8.300 nan 0.000 0.521 101 Q N -0.331 119.515 119.800 0.078 0.000 2.269 101 Q HA -0.120 4.219 4.340 -0.002 0.000 0.201 101 Q C 1.559 177.558 176.000 -0.002 0.000 0.946 101 Q CA 0.962 56.784 55.803 0.033 0.000 0.877 101 Q CB -0.338 28.421 28.738 0.034 0.000 0.963 101 Q HN 0.344 nan 8.270 nan 0.000 0.472 102 D N 0.614 121.001 120.400 -0.021 0.000 2.103 102 D HA -0.109 4.529 4.640 -0.002 0.000 0.199 102 D C 1.892 178.157 176.300 -0.058 0.000 0.978 102 D CA 0.392 54.370 54.000 -0.035 0.000 0.829 102 D CB -0.011 40.765 40.800 -0.039 0.000 0.981 102 D HN 0.090 nan 8.370 nan 0.000 0.464 103 L N 0.832 121.994 121.223 -0.101 0.000 2.081 103 L HA -0.184 4.155 4.340 -0.002 0.000 0.212 103 L C 1.751 178.569 176.870 -0.086 0.000 1.080 103 L CA 1.495 56.255 54.840 -0.133 0.000 0.754 103 L CB -0.534 41.377 42.059 -0.247 0.000 0.893 103 L HN 0.008 nan 8.230 nan 0.000 0.433 104 N N -0.141 118.530 118.700 -0.049 0.000 2.084 104 N HA -0.195 4.544 4.740 -0.002 0.000 0.190 104 N C 1.779 177.280 175.510 -0.015 0.000 1.030 104 N CA 1.763 54.803 53.050 -0.018 0.000 0.849 104 N CB -0.140 38.349 38.487 0.003 0.000 1.012 104 N HN 0.534 nan 8.380 nan 0.000 0.423 105 E N 0.509 120.699 120.200 -0.017 0.000 2.106 105 E HA -0.079 4.270 4.350 -0.002 0.000 0.192 105 E C 1.638 178.227 176.600 -0.019 0.000 0.984 105 E CA 0.884 57.277 56.400 -0.013 0.000 0.806 105 E CB 0.055 29.749 29.700 -0.009 0.000 0.750 105 E HN 0.247 nan 8.360 nan 0.000 0.458 106 K N 0.089 120.471 120.400 -0.031 0.000 2.366 106 K HA 0.025 4.344 4.320 -0.002 0.000 0.198 106 K C 1.791 178.368 176.600 -0.038 0.000 1.044 106 K CA 0.675 56.942 56.287 -0.033 0.000 0.973 106 K CB 0.207 32.683 32.500 -0.041 0.000 0.767 106 K HN 0.036 nan 8.250 nan 0.000 0.475 107 A N 1.088 123.879 122.820 -0.049 0.000 1.898 107 A HA -0.097 4.222 4.320 -0.002 0.000 0.214 107 A C 2.026 179.590 177.584 -0.034 0.000 1.183 107 A CA 0.884 52.890 52.037 -0.052 0.000 0.622 107 A CB -0.311 18.652 19.000 -0.062 0.000 0.824 107 A HN 0.131 nan 8.150 nan 0.000 0.444 108 R N -0.012 120.475 120.500 -0.022 0.000 2.096 108 R HA -0.184 4.155 4.340 -0.002 0.000 0.240 108 R C 2.289 178.581 176.300 -0.013 0.000 1.139 108 R CA 1.689 57.782 56.100 -0.012 0.000 0.952 108 R CB -0.497 29.803 30.300 -0.000 0.000 0.854 108 R HN 0.441 nan 8.270 nan 0.000 0.436 109 A N 1.234 124.048 122.820 -0.011 0.000 1.883 109 A HA -0.196 4.123 4.320 -0.002 0.000 0.217 109 A C 2.091 179.671 177.584 -0.008 0.000 1.186 109 A CA 1.428 53.461 52.037 -0.006 0.000 0.624 109 A CB -0.662 18.336 19.000 -0.003 0.000 0.822 109 A HN 0.383 nan 8.150 nan 0.000 0.444 110 L N -0.083 121.135 121.223 -0.008 0.000 2.005 110 L HA -0.116 4.223 4.340 -0.002 0.000 0.207 110 L C 2.222 179.075 176.870 -0.027 0.000 1.072 110 L CA 2.324 57.160 54.840 -0.007 0.000 0.744 110 L CB -0.688 41.384 42.059 0.022 0.000 0.895 110 L HN 0.361 nan 8.230 nan 0.000 0.433 111 K N -0.855 119.524 120.400 -0.034 0.000 2.074 111 K HA -0.274 4.045 4.320 -0.002 0.000 0.209 111 K C 2.199 178.775 176.600 -0.039 0.000 1.048 111 K CA 1.845 58.101 56.287 -0.052 0.000 0.926 111 K CB -0.273 32.183 32.500 -0.072 0.000 0.713 111 K HN 0.320 nan 8.250 nan 0.000 0.444 112 Q N 0.938 120.723 119.800 -0.025 0.000 2.030 112 Q HA -0.139 4.200 4.340 -0.002 0.000 0.204 112 Q C 1.983 177.979 176.000 -0.008 0.000 0.986 112 Q CA 1.504 57.299 55.803 -0.014 0.000 0.843 112 Q CB -0.064 28.671 28.738 -0.006 0.000 0.904 112 Q HN 0.223 nan 8.270 nan 0.000 0.420 113 I N 0.099 120.666 120.570 -0.004 0.000 2.208 113 I HA -0.267 3.902 4.170 -0.002 0.000 0.245 113 I C 2.194 178.320 176.117 0.015 0.000 1.097 113 I CA 1.312 62.618 61.300 0.011 0.000 1.363 113 I CB -1.346 36.661 38.000 0.011 0.000 1.051 113 I HN 0.270 nan 8.210 nan 0.000 0.413 114 L N 0.919 122.131 121.223 -0.018 0.000 2.056 114 L HA -0.170 4.169 4.340 -0.002 0.000 0.207 114 L C 2.810 179.683 176.870 0.004 0.000 1.078 114 L CA 1.615 56.440 54.840 -0.025 0.000 0.749 114 L CB -0.621 41.374 42.059 -0.107 0.000 0.901 114 L HN 0.337 nan 8.230 nan 0.000 0.433 115 S N -0.314 115.375 115.700 -0.019 0.000 2.442 115 S HA -0.192 4.277 4.470 -0.002 0.000 0.236 115 S C 1.763 176.344 174.600 -0.032 0.000 1.007 115 S CA 0.963 59.143 58.200 -0.033 0.000 0.965 115 S CB -0.296 62.880 63.200 -0.040 0.000 0.773 115 S HN 0.406 nan 8.310 nan 0.000 0.504 116 K N 0.495 120.893 120.400 -0.002 0.000 2.426 116 K HA 0.363 4.682 4.320 -0.002 0.000 0.193 116 K C 1.579 178.201 176.600 0.036 0.000 1.028 116 K CA 0.180 56.471 56.287 0.006 0.000 1.047 116 K CB -0.215 32.299 32.500 0.023 0.000 0.821 116 K HN 0.383 nan 8.250 nan 0.000 0.513 117 I N 1.828 122.446 120.570 0.081 0.000 2.185 117 I HA -0.254 3.915 4.170 -0.002 0.000 0.246 117 I C -0.997 175.183 176.117 0.104 0.000 1.088 117 I CA 1.458 62.866 61.300 0.180 0.000 1.347 117 I CB -0.966 37.214 38.000 0.300 0.000 1.041 117 I HN 0.056 nan 8.210 nan 0.000 0.415 118 P HA -0.151 nan 4.420 nan 0.000 0.221 118 P C 0.638 177.884 177.300 -0.090 0.000 1.145 118 P CA 1.415 64.371 63.100 -0.240 0.000 0.795 118 P CB -0.043 31.333 31.700 -0.540 0.000 0.775 119 D N -1.685 118.692 120.400 -0.038 0.000 2.369 119 D HA 0.010 4.649 4.640 -0.002 0.000 0.211 119 D C 1.385 177.708 176.300 0.038 0.000 1.077 119 D CA 0.403 54.398 54.000 -0.009 0.000 0.842 119 D CB 0.317 41.107 40.800 -0.016 0.000 0.947 119 D HN 0.231 nan 8.370 nan 0.000 0.509 120 E N 0.539 120.786 120.200 0.078 0.000 2.290 120 E HA 0.080 4.429 4.350 -0.002 0.000 0.199 120 E C 2.100 178.763 176.600 0.105 0.000 0.912 120 E CA -0.198 56.290 56.400 0.147 0.000 0.924 120 E CB 0.408 30.265 29.700 0.262 0.000 0.901 120 E HN 0.215 nan 8.360 nan 0.000 0.487 121 I N 2.103 122.620 120.570 -0.087 0.000 2.399 121 I HA -0.254 3.915 4.170 -0.002 0.000 0.254 121 I C 1.292 177.260 176.117 -0.248 0.000 1.146 121 I CA 1.070 62.025 61.300 -0.575 0.000 1.412 121 I CB 0.113 37.701 38.000 -0.688 0.000 1.076 121 I HN -0.028 nan 8.210 nan 0.000 0.432 122 N N 0.413 119.079 118.700 -0.057 0.000 2.461 122 N HA -0.048 4.691 4.740 -0.002 0.000 0.188 122 N C -0.004 175.540 175.510 0.056 0.000 1.134 122 N CA 0.495 53.552 53.050 0.013 0.000 0.878 122 N CB -0.049 38.452 38.487 0.023 0.000 0.972 122 N HN 0.441 nan 8.380 nan 0.000 0.456 123 D N 0.755 121.207 120.400 0.087 0.000 2.440 123 D HA 0.092 4.731 4.640 -0.002 0.000 0.239 123 D C 0.964 177.376 176.300 0.187 0.000 1.084 123 D CA -0.410 53.659 54.000 0.115 0.000 0.843 123 D CB 1.769 42.627 40.800 0.097 0.000 1.097 123 D HN -0.058 nan 8.370 nan 0.000 0.531 124 R N 3.104 123.716 120.500 0.187 0.000 2.103 124 R HA -0.131 4.208 4.340 -0.002 0.000 0.242 124 R C 1.313 177.739 176.300 0.210 0.000 1.142 124 R CA 1.532 57.780 56.100 0.246 0.000 0.960 124 R CB -0.136 30.267 30.300 0.171 0.000 0.858 124 R HN 0.383 nan 8.270 nan 0.000 0.439 125 V N 1.031 121.027 119.914 0.137 0.000 2.255 125 V HA -0.264 3.855 4.120 -0.002 0.000 0.247 125 V C 2.585 178.751 176.094 0.119 0.000 1.051 125 V CA 2.300 64.660 62.300 0.101 0.000 1.018 125 V CB -0.549 31.316 31.823 0.070 0.000 0.641 125 V HN 0.400 nan 8.190 nan 0.000 0.445 126 R N -1.532 119.053 120.500 0.142 0.000 2.115 126 R HA -0.105 4.234 4.340 -0.002 0.000 0.230 126 R C 2.132 178.565 176.300 0.223 0.000 1.111 126 R CA 1.438 57.629 56.100 0.150 0.000 0.976 126 R CB -0.321 30.061 30.300 0.137 0.000 0.870 126 R HN 0.510 nan 8.270 nan 0.000 0.445 127 F N 0.849 120.865 119.950 0.110 0.000 2.163 127 F HA -0.069 4.457 4.527 -0.002 0.000 0.297 127 F C 1.730 177.627 175.800 0.161 0.000 1.094 127 F CA 1.159 59.245 58.000 0.143 0.000 1.290 127 F CB -0.278 38.836 39.000 0.189 0.000 1.017 127 F HN -0.075 nan 8.300 nan 0.000 0.483 128 L N -0.158 121.128 121.223 0.105 0.000 2.079 128 L HA -0.250 4.089 4.340 -0.002 0.000 0.210 128 L C 2.536 179.385 176.870 -0.036 0.000 1.081 128 L CA 1.592 56.422 54.840 -0.017 0.000 0.752 128 L CB -0.564 41.506 42.059 0.018 0.000 0.896 128 L HN 0.209 nan 8.230 nan 0.000 0.433 129 Q N -0.267 119.542 119.800 0.015 0.000 2.050 129 Q HA -0.178 4.161 4.340 -0.002 0.000 0.202 129 Q C 2.009 178.010 176.000 0.001 0.000 0.980 129 Q CA 2.580 58.392 55.803 0.015 0.000 0.840 129 Q CB -0.446 28.315 28.738 0.038 0.000 0.898 129 Q HN 0.394 nan 8.270 nan 0.000 0.424 130 T N 0.877 115.435 114.554 0.007 0.000 2.746 130 T HA -0.114 4.235 4.350 -0.002 0.000 0.267 130 T C 1.827 176.502 174.700 -0.042 0.000 1.039 130 T CA 1.451 63.559 62.100 0.013 0.000 1.142 130 T CB -0.330 68.596 68.868 0.097 0.000 0.866 130 T HN 0.270 nan 8.240 nan 0.000 0.444 131 I N 0.804 121.268 120.570 -0.176 0.000 2.151 131 I HA -0.257 3.912 4.170 -0.002 0.000 0.243 131 I C 2.637 178.739 176.117 -0.024 0.000 1.080 131 I CA 1.520 62.737 61.300 -0.138 0.000 1.339 131 I CB -0.304 37.554 38.000 -0.237 0.000 1.039 131 I HN 0.213 nan 8.210 nan 0.000 0.409 132 K N 0.274 120.659 120.400 -0.026 0.000 2.097 132 K HA -0.182 4.137 4.320 -0.002 0.000 0.205 132 K C 1.709 178.316 176.600 0.012 0.000 1.050 132 K CA 1.517 57.803 56.287 -0.001 0.000 0.938 132 K CB -0.157 32.340 32.500 -0.004 0.000 0.718 132 K HN 0.254 nan 8.250 nan 0.000 0.442 133 D N 1.005 121.413 120.400 0.013 0.000 2.104 133 D HA -0.145 4.494 4.640 -0.002 0.000 0.194 133 D C 1.823 178.137 176.300 0.024 0.000 0.994 133 D CA 1.062 55.073 54.000 0.020 0.000 0.830 133 D CB -0.197 40.617 40.800 0.024 0.000 0.959 133 D HN 0.115 nan 8.370 nan 0.000 0.452 134 I N 1.003 121.592 120.570 0.030 0.000 2.127 134 I HA -0.306 3.863 4.170 -0.002 0.000 0.241 134 I C 2.447 178.586 176.117 0.035 0.000 1.075 134 I CA 1.305 62.621 61.300 0.027 0.000 1.334 134 I CB -0.278 37.754 38.000 0.052 0.000 1.040 134 I HN -0.056 nan 8.210 nan 0.000 0.405 135 A N -0.151 122.699 122.820 0.050 0.000 1.917 135 A HA -0.248 4.071 4.320 -0.002 0.000 0.219 135 A C 2.477 180.084 177.584 0.040 0.000 1.182 135 A CA 2.439 54.506 52.037 0.050 0.000 0.633 135 A CB -0.879 18.148 19.000 0.045 0.000 0.819 135 A HN 0.408 nan 8.150 nan 0.000 0.448 136 S N -0.551 115.167 115.700 0.030 0.000 2.382 136 S HA -0.019 4.450 4.470 -0.002 0.000 0.228 136 S C 2.219 176.835 174.600 0.028 0.000 1.027 136 S CA 1.175 59.390 58.200 0.025 0.000 0.991 136 S CB -0.369 62.842 63.200 0.018 0.000 0.823 136 S HN 0.809 nan 8.310 nan 0.000 0.469 137 A N 0.769 123.606 122.820 0.029 0.000 2.016 137 A HA 0.124 4.443 4.320 -0.002 0.000 0.217 137 A C 1.991 179.607 177.584 0.053 0.000 1.162 137 A CA 0.664 52.719 52.037 0.029 0.000 0.662 137 A CB -0.451 18.561 19.000 0.020 0.000 0.812 137 A HN 0.471 nan 8.150 nan 0.000 0.450 138 I N -0.257 120.357 120.570 0.074 0.000 2.193 138 I HA -0.251 3.918 4.170 -0.002 0.000 0.240 138 I C 2.362 178.555 176.117 0.126 0.000 1.084 138 I CA 1.496 62.880 61.300 0.139 0.000 1.365 138 I CB -0.240 37.831 38.000 0.118 0.000 1.064 138 I HN 0.283 nan 8.210 nan 0.000 0.410 139 K N 0.701 121.149 120.400 0.080 0.000 2.063 139 K HA -0.228 4.091 4.320 -0.002 0.000 0.208 139 K C 1.949 178.572 176.600 0.039 0.000 1.048 139 K CA 1.592 57.914 56.287 0.059 0.000 0.928 139 K CB -0.283 32.241 32.500 0.040 0.000 0.713 139 K HN 0.360 nan 8.250 nan 0.000 0.442 140 E N 0.706 120.924 120.200 0.029 0.000 2.110 140 E HA -0.186 4.163 4.350 -0.002 0.000 0.193 140 E C 2.007 178.604 176.600 -0.005 0.000 0.988 140 E CA 0.785 57.190 56.400 0.010 0.000 0.804 140 E CB -0.050 29.654 29.700 0.007 0.000 0.745 140 E HN 0.130 nan 8.360 nan 0.000 0.458 141 L N 0.780 122.002 121.223 -0.002 0.000 2.027 141 L HA -0.133 4.206 4.340 -0.002 0.000 0.206 141 L C 2.036 178.868 176.870 -0.064 0.000 1.074 141 L CA 1.437 56.247 54.840 -0.050 0.000 0.745 141 L CB -0.244 41.773 42.059 -0.070 0.000 0.898 141 L HN 0.096 nan 8.230 nan 0.000 0.433 142 L N -0.687 120.528 121.223 -0.013 0.000 2.083 142 L HA -0.211 4.127 4.340 -0.002 0.000 0.209 142 L C 2.224 179.092 176.870 -0.003 0.000 1.083 142 L CA 1.169 56.008 54.840 -0.000 0.000 0.752 142 L CB -0.834 41.264 42.059 0.065 0.000 0.899 142 L HN 0.271 nan 8.230 nan 0.000 0.433 143 D N -0.358 120.042 120.400 -0.001 0.000 2.123 143 D HA -0.163 4.476 4.640 -0.002 0.000 0.196 143 D C 2.176 178.466 176.300 -0.015 0.000 0.992 143 D CA 1.859 55.856 54.000 -0.005 0.000 0.833 143 D CB -0.169 40.629 40.800 -0.004 0.000 0.954 143 D HN 0.291 nan 8.370 nan 0.000 0.455 144 T N -0.089 114.442 114.554 -0.037 0.000 2.904 144 T HA -0.046 4.303 4.350 -0.002 0.000 0.267 144 T C 2.255 176.908 174.700 -0.079 0.000 1.059 144 T CA 0.356 62.414 62.100 -0.071 0.000 1.137 144 T CB -0.288 68.520 68.868 -0.099 0.000 0.879 144 T HN -0.037 nan 8.240 nan 0.000 0.467 145 V N 2.868 122.758 119.914 -0.040 0.000 2.287 145 V HA -0.195 3.924 4.120 -0.002 0.000 0.248 145 V C 2.315 178.553 176.094 0.241 0.000 1.053 145 V CA 1.649 63.989 62.300 0.067 0.000 1.027 145 V CB -0.557 31.315 31.823 0.082 0.000 0.646 145 V HN 0.470 nan 8.190 nan 0.000 0.447 146 N N 0.179 118.956 118.700 0.129 0.000 2.459 146 N HA -0.106 4.633 4.740 -0.002 0.000 0.181 146 N C 1.630 177.224 175.510 0.141 0.000 1.046 146 N CA 0.771 53.902 53.050 0.134 0.000 0.904 146 N CB -0.640 37.852 38.487 0.009 0.000 0.964 146 N HN 0.563 nan 8.380 nan 0.000 0.444 147 N N 0.632 119.371 118.700 0.066 0.000 2.494 147 N HA -0.033 4.706 4.740 -0.002 0.000 0.182 147 N C 0.737 176.258 175.510 0.018 0.000 1.076 147 N CA 0.402 53.466 53.050 0.024 0.000 0.908 147 N CB 0.488 38.962 38.487 -0.021 0.000 0.967 147 N HN -0.018 nan 8.380 nan 0.000 0.449 148 V N -0.189 119.738 119.914 0.021 0.000 3.379 148 V HA 0.063 4.182 4.120 -0.002 0.000 0.249 148 V C 1.521 177.716 176.094 0.168 0.000 1.184 148 V CA 0.109 62.387 62.300 -0.038 0.000 1.106 148 V CB -0.458 31.076 31.823 -0.482 0.000 0.826 148 V HN 0.059 nan 8.190 nan 0.000 0.465 149 F N 1.564 121.609 119.950 0.158 0.000 1.997 149 F HA -0.175 4.351 4.527 -0.002 0.000 0.296 149 F C 2.445 178.443 175.800 0.330 0.000 1.160 149 F CA 2.015 60.204 58.000 0.316 0.000 1.176 149 F CB -0.158 39.001 39.000 0.265 0.000 0.964 149 F HN -0.071 nan 8.300 nan 0.000 0.484 150 K N -0.339 120.285 120.400 0.373 0.000 2.365 150 K HA -0.105 4.214 4.320 -0.002 0.000 0.199 150 K C 1.762 178.399 176.600 0.062 0.000 1.045 150 K CA 0.793 57.160 56.287 0.133 0.000 0.962 150 K CB 0.004 32.545 32.500 0.070 0.000 0.759 150 K HN 0.177 nan 8.250 nan 0.000 0.469 151 K N -0.324 120.130 120.400 0.089 0.000 2.056 151 K HA 0.025 4.344 4.320 -0.002 0.000 0.205 151 K C 1.436 178.017 176.600 -0.031 0.000 1.035 151 K CA 1.044 57.322 56.287 -0.015 0.000 0.955 151 K CB -0.236 32.227 32.500 -0.061 0.000 0.769 151 K HN -0.005 nan 8.250 nan 0.000 0.447 152 Y N 0.874 121.223 120.300 0.080 0.000 3.379 152 Y HA -0.079 4.470 4.550 -0.002 0.000 0.233 152 Y C 2.488 178.484 175.900 0.160 0.000 0.858 152 Y CA 0.637 58.812 58.100 0.126 0.000 0.983 152 Y CB -0.090 38.474 38.460 0.173 0.000 1.160 152 Y HN -0.036 nan 8.280 nan 0.000 0.500 153 Q N -0.939 119.127 119.800 0.443 0.000 1.937 153 Q HA -0.100 4.239 4.340 -0.002 0.000 0.198 153 Q C -0.317 175.876 176.000 0.321 0.000 0.977 153 Q CA 0.982 56.970 55.803 0.309 0.000 0.836 153 Q CB -0.343 28.540 28.738 0.241 0.000 0.899 153 Q HN 0.612 nan 8.270 nan 0.000 0.437 154 Y N 0.892 121.228 120.300 0.059 0.000 3.004 154 Y HA -0.275 4.274 4.550 -0.001 0.000 0.160 154 Y C 0.994 176.906 175.900 0.020 0.000 1.739 154 Y CA 0.569 58.680 58.100 0.020 0.000 0.959 154 Y CB -1.541 36.945 38.460 0.043 0.000 1.460 154 Y HN 0.341 nan 8.280 nan 0.000 0.385 155 Q N -0.265 119.556 119.800 0.035 0.000 3.038 155 Q HA 0.207 4.546 4.340 -0.002 0.000 0.231 155 Q C 0.575 176.575 176.000 0.000 0.000 1.160 155 Q CA 0.329 56.148 55.803 0.026 0.000 0.391 155 Q CB 0.134 28.874 28.738 0.003 0.000 5.612 155 Q HN 0.542 nan 8.270 nan 0.000 0.328 156 N N -0.633 118.054 118.700 -0.022 0.000 2.362 156 N HA 0.136 4.875 4.740 -0.002 0.000 0.204 156 N C -0.902 174.574 175.510 -0.057 0.000 1.166 156 N CA -0.057 52.977 53.050 -0.027 0.000 0.831 156 N CB 0.338 38.812 38.487 -0.021 0.000 1.008 156 N HN 0.148 nan 8.380 nan 0.000 0.472 157 R N 0.154 120.594 120.500 -0.100 0.000 2.515 157 R HA 0.266 4.605 4.340 -0.002 0.000 0.291 157 R C -0.230 175.931 176.300 -0.231 0.000 1.046 157 R CA -0.481 55.532 56.100 -0.144 0.000 0.914 157 R CB 1.485 31.687 30.300 -0.162 0.000 1.191 157 R HN 0.014 nan 8.270 nan 0.000 0.435 158 R N 2.032 122.425 120.500 -0.177 0.000 2.468 158 R HA 0.196 4.535 4.340 -0.002 0.000 0.280 158 R C 0.937 177.179 176.300 -0.096 0.000 0.963 158 R CA 0.437 56.416 56.100 -0.201 0.000 1.083 158 R CB 0.468 30.721 30.300 -0.079 0.000 1.200 158 R HN 0.702 nan 8.270 nan 0.000 0.541 159 A N 0.432 123.189 122.820 -0.106 0.000 2.216 159 A HA -0.073 4.246 4.320 -0.002 0.000 0.214 159 A C 1.355 178.913 177.584 -0.044 0.000 1.160 159 A CA 0.751 52.761 52.037 -0.046 0.000 0.725 159 A CB -0.175 18.783 19.000 -0.069 0.000 0.784 159 A HN 0.246 nan 8.150 nan 0.000 0.472 160 L N -0.512 120.612 121.223 -0.165 0.000 2.141 160 L HA -0.105 4.234 4.340 -0.002 0.000 0.209 160 L C 2.285 179.273 176.870 0.197 0.000 1.094 160 L CA 2.085 56.807 54.840 -0.198 0.000 0.763 160 L CB -1.054 40.626 42.059 -0.633 0.000 0.908 160 L HN 0.536 nan 8.230 nan 0.000 0.437 161 E N -0.691 119.677 120.200 0.280 0.000 2.072 161 E HA -0.271 4.078 4.350 -0.002 0.000 0.191 161 E C 2.325 179.031 176.600 0.177 0.000 0.985 161 E CA 1.323 57.899 56.400 0.293 0.000 0.801 161 E CB -0.144 29.696 29.700 0.234 0.000 0.750 161 E HN 0.592 nan 8.360 nan 0.000 0.452 162 H N -0.429 118.687 119.070 0.076 0.000 2.353 162 H HA -0.025 4.530 4.556 -0.002 0.000 0.300 162 H C 1.922 177.298 175.328 0.081 0.000 1.090 162 H CA 1.887 57.974 56.048 0.064 0.000 1.327 162 H CB 0.089 29.875 29.762 0.040 0.000 1.383 162 H HN 0.089 nan 8.280 nan 0.000 0.508 163 Q N 0.810 120.646 119.800 0.059 0.000 2.084 163 Q HA -0.154 4.185 4.340 -0.002 0.000 0.202 163 Q C 2.310 178.351 176.000 0.068 0.000 0.978 163 Q CA 1.478 57.297 55.803 0.027 0.000 0.844 163 Q CB -0.298 28.462 28.738 0.036 0.000 0.898 163 Q HN 0.541 nan 8.270 nan 0.000 0.426 164 K N 0.565 121.028 120.400 0.104 0.000 2.020 164 K HA -0.187 4.132 4.320 -0.002 0.000 0.212 164 K C 1.889 178.563 176.600 0.124 0.000 1.050 164 K CA 1.317 57.681 56.287 0.128 0.000 0.929 164 K CB 0.096 32.645 32.500 0.081 0.000 0.714 164 K HN -0.055 nan 8.250 nan 0.000 0.443 165 K N 0.745 121.166 120.400 0.035 0.000 2.032 165 K HA -0.152 4.167 4.320 -0.002 0.000 0.209 165 K C 2.063 178.669 176.600 0.011 0.000 1.048 165 K CA 1.333 57.623 56.287 0.005 0.000 0.927 165 K CB -0.252 32.223 32.500 -0.040 0.000 0.712 165 K HN 0.321 nan 8.250 nan 0.000 0.441 166 E N 0.267 120.435 120.200 -0.054 0.000 2.051 166 E HA -0.172 4.177 4.350 -0.002 0.000 0.192 166 E C 1.932 178.655 176.600 0.205 0.000 0.991 166 E CA 0.816 57.243 56.400 0.045 0.000 0.799 166 E CB -0.401 29.269 29.700 -0.050 0.000 0.748 166 E HN 0.255 nan 8.360 nan 0.000 0.449 167 F N 1.580 121.547 119.950 0.029 0.000 2.126 167 F HA -0.238 4.287 4.527 -0.002 0.000 0.299 167 F C 2.272 178.124 175.800 0.087 0.000 1.096 167 F CA 1.138 59.163 58.000 0.042 0.000 1.255 167 F CB -0.251 38.755 39.000 0.011 0.000 0.997 167 F HN -0.206 nan 8.300 nan 0.000 0.479 168 V N 0.875 120.863 119.914 0.124 0.000 2.295 168 V HA -0.346 3.773 4.120 -0.002 0.000 0.246 168 V C 2.493 178.573 176.094 -0.025 0.000 1.049 168 V CA 2.364 64.676 62.300 0.021 0.000 1.024 168 V CB -0.838 31.033 31.823 0.081 0.000 0.648 168 V HN 0.366 nan 8.190 nan 0.000 0.447 169 K N -0.681 119.736 120.400 0.028 0.000 2.020 169 K HA -0.258 4.061 4.320 -0.002 0.000 0.212 169 K C 2.149 178.722 176.600 -0.045 0.000 1.050 169 K CA 2.339 58.623 56.287 -0.006 0.000 0.929 169 K CB -0.456 32.050 32.500 0.009 0.000 0.714 169 K HN 0.509 nan 8.250 nan 0.000 0.443 170 Y N 0.395 120.632 120.300 -0.104 0.000 2.352 170 Y HA -0.164 4.385 4.550 -0.002 0.000 0.292 170 Y C 2.884 178.697 175.900 -0.146 0.000 1.136 170 Y CA 1.382 59.420 58.100 -0.104 0.000 1.227 170 Y CB -0.133 38.263 38.460 -0.107 0.000 0.991 170 Y HN 0.223 nan 8.280 nan 0.000 0.545 171 S N 0.090 115.705 115.700 -0.142 0.000 2.356 171 S HA -0.198 4.271 4.470 -0.002 0.000 0.223 171 S C 2.093 176.698 174.600 0.009 0.000 1.032 171 S CA 1.375 59.471 58.200 -0.175 0.000 1.005 171 S CB -0.163 62.830 63.200 -0.344 0.000 0.867 171 S HN 0.369 nan 8.310 nan 0.000 0.449 172 K N 0.469 120.861 120.400 -0.013 0.000 2.097 172 K HA -0.028 4.291 4.320 -0.002 0.000 0.206 172 K C 2.480 179.084 176.600 0.006 0.000 1.049 172 K CA 1.201 57.491 56.287 0.005 0.000 0.933 172 K CB -0.379 32.112 32.500 -0.014 0.000 0.717 172 K HN 0.329 nan 8.250 nan 0.000 0.442 173 S N 0.301 115.992 115.700 -0.016 0.000 2.382 173 S HA -0.153 4.316 4.470 -0.002 0.000 0.228 173 S C 1.641 176.258 174.600 0.028 0.000 1.027 173 S CA 1.000 59.177 58.200 -0.038 0.000 0.991 173 S CB -0.242 62.875 63.200 -0.138 0.000 0.823 173 S HN 0.364 nan 8.310 nan 0.000 0.469 174 F N 1.767 121.683 119.950 -0.056 0.000 2.113 174 F HA 0.014 4.540 4.527 -0.002 0.000 0.297 174 F C 2.468 178.251 175.800 -0.027 0.000 1.103 174 F CA 1.707 59.686 58.000 -0.034 0.000 1.248 174 F CB -0.790 38.192 39.000 -0.029 0.000 0.999 174 F HN 0.113 nan 8.300 nan 0.000 0.475 175 S N 0.063 115.792 115.700 0.048 0.000 2.440 175 S HA -0.183 4.286 4.470 -0.002 0.000 0.238 175 S C 1.330 175.872 174.600 -0.097 0.000 1.010 175 S CA 1.523 59.694 58.200 -0.049 0.000 0.972 175 S CB -0.410 62.825 63.200 0.059 0.000 0.774 175 S HN 0.478 nan 8.310 nan 0.000 0.501 176 D N 0.123 120.474 120.400 -0.081 0.000 2.277 176 D HA 0.068 4.707 4.640 -0.002 0.000 0.209 176 D C 1.981 178.226 176.300 -0.092 0.000 0.970 176 D CA 0.735 54.697 54.000 -0.064 0.000 0.874 176 D CB -0.577 40.197 40.800 -0.042 0.000 0.982 176 D HN 0.218 nan 8.370 nan 0.000 0.504 177 T N 1.670 116.140 114.554 -0.140 0.000 2.759 177 T HA -0.112 4.237 4.350 -0.002 0.000 0.269 177 T C 1.826 176.403 174.700 -0.206 0.000 1.042 177 T CA 0.500 62.503 62.100 -0.162 0.000 1.140 177 T CB -0.023 68.738 68.868 -0.180 0.000 0.864 177 T HN 0.053 nan 8.240 nan 0.000 0.455 178 L N 1.272 122.310 121.223 -0.309 0.000 1.976 178 L HA -0.033 4.306 4.340 -0.002 0.000 0.209 178 L C 2.428 179.249 176.870 -0.083 0.000 1.071 178 L CA 1.870 56.541 54.840 -0.281 0.000 0.746 178 L CB -1.100 40.781 42.059 -0.297 0.000 0.890 178 L HN 0.265 nan 8.230 nan 0.000 0.432 179 K N -1.106 119.316 120.400 0.037 0.000 2.173 179 K HA -0.216 4.103 4.320 -0.002 0.000 0.207 179 K C 1.943 178.589 176.600 0.077 0.000 1.046 179 K CA 1.944 58.307 56.287 0.127 0.000 0.929 179 K CB -0.154 32.380 32.500 0.057 0.000 0.720 179 K HN 0.365 nan 8.250 nan 0.000 0.453 180 T N 0.004 114.559 114.554 0.002 0.000 2.770 180 T HA -0.149 4.200 4.350 -0.002 0.000 0.263 180 T C 1.493 176.179 174.700 -0.023 0.000 1.039 180 T CA 1.087 63.179 62.100 -0.013 0.000 1.142 180 T CB -0.355 68.493 68.868 -0.033 0.000 0.868 180 T HN 0.300 nan 8.240 nan 0.000 0.435 181 Y N 1.272 121.451 120.300 -0.203 0.000 2.207 181 Y HA -0.174 4.375 4.550 -0.002 0.000 0.287 181 Y C 1.610 177.388 175.900 -0.204 0.000 1.156 181 Y CA 1.170 59.106 58.100 -0.274 0.000 1.182 181 Y CB -0.640 37.560 38.460 -0.433 0.000 0.979 181 Y HN 0.175 nan 8.280 nan 0.000 0.521 182 F N 0.548 120.397 119.950 -0.168 0.000 2.451 182 F HA -0.065 4.461 4.527 -0.001 0.000 0.299 182 F C 2.024 177.703 175.800 -0.201 0.000 1.101 182 F CA 1.273 59.139 58.000 -0.224 0.000 1.436 182 F CB -0.300 38.673 39.000 -0.045 0.000 1.074 182 F HN 0.083 nan 8.300 nan 0.000 0.553 183 K N -0.966 119.432 120.400 -0.003 0.000 2.335 183 K HA 0.010 4.329 4.320 -0.002 0.000 0.195 183 K C 1.155 177.704 176.600 -0.085 0.000 1.058 183 K CA 0.569 56.837 56.287 -0.032 0.000 0.988 183 K CB 0.101 32.596 32.500 -0.008 0.000 0.880 183 K HN 0.040 nan 8.250 nan 0.000 0.513 184 D N -0.231 120.093 120.400 -0.127 0.000 2.154 184 D HA 0.003 4.642 4.640 -0.002 0.000 0.211 184 D C 1.384 177.587 176.300 -0.162 0.000 0.977 184 D CA 1.936 55.867 54.000 -0.115 0.000 0.869 184 D CB 0.141 40.897 40.800 -0.073 0.000 1.022 184 D HN 0.315 nan 8.370 nan 0.000 0.461 185 G N -0.290 108.320 108.800 -0.316 0.000 2.232 185 G HA2 -0.217 3.742 3.960 -0.002 0.000 0.226 185 G HA3 -0.217 3.742 3.960 -0.002 0.000 0.226 185 G C 0.025 174.922 174.900 -0.005 0.000 0.996 185 G CA 0.022 44.945 45.100 -0.294 0.000 0.626 185 G HN 0.178 nan 8.290 nan 0.000 0.509 186 K N 1.629 122.049 120.400 0.034 0.000 2.245 186 K HA 0.546 4.865 4.320 -0.002 0.000 0.281 186 K C 1.482 178.097 176.600 0.024 0.000 1.079 186 K CA 0.545 56.852 56.287 0.034 0.000 1.000 186 K CB 0.683 33.175 32.500 -0.012 0.000 1.038 186 K HN 0.532 nan 8.250 nan 0.000 0.430 187 A N 3.576 126.338 122.820 -0.097 0.000 1.969 187 A HA -0.114 4.205 4.320 -0.002 0.000 0.218 187 A C 1.980 178.983 177.584 -0.968 0.000 1.169 187 A CA 0.744 52.422 52.037 -0.598 0.000 0.635 187 A CB -0.343 18.350 19.000 -0.511 0.000 0.810 187 A HN 0.769 nan 8.150 nan 0.000 0.445 188 I N -0.050 120.226 120.570 -0.489 0.000 2.361 188 I HA -0.270 3.899 4.170 -0.002 0.000 0.251 188 I C 1.654 177.629 176.117 -0.236 0.000 1.133 188 I CA 1.473 62.594 61.300 -0.297 0.000 1.413 188 I CB -0.212 37.775 38.000 -0.021 0.000 1.073 188 I HN 0.269 nan 8.210 nan 0.000 0.424 189 N N 0.399 118.973 118.700 -0.209 0.000 2.272 189 N HA -0.153 4.586 4.740 -0.002 0.000 0.185 189 N C 1.721 177.138 175.510 -0.155 0.000 1.014 189 N CA 1.391 54.362 53.050 -0.132 0.000 0.870 189 N CB -0.389 38.038 38.487 -0.100 0.000 0.975 189 N HN 0.298 nan 8.380 nan 0.000 0.433 190 V N 0.464 120.176 119.914 -0.337 0.000 2.407 190 V HA -0.094 4.025 4.120 -0.002 0.000 0.245 190 V C 1.760 177.855 176.094 0.001 0.000 1.041 190 V CA 0.967 63.107 62.300 -0.267 0.000 1.040 190 V CB -0.536 30.970 31.823 -0.528 0.000 0.671 190 V HN 0.036 nan 8.190 nan 0.000 0.455 191 F N 0.165 120.095 119.950 -0.033 0.000 2.075 191 F HA -0.124 4.402 4.527 -0.002 0.000 0.297 191 F C 2.430 178.246 175.800 0.027 0.000 1.113 191 F CA 0.879 58.876 58.000 -0.005 0.000 1.218 191 F CB -1.652 37.325 39.000 -0.038 0.000 0.984 191 F HN -0.065 nan 8.300 nan 0.000 0.472 192 V N -0.511 119.519 119.914 0.193 0.000 2.255 192 V HA -0.318 3.801 4.120 -0.002 0.000 0.247 192 V C 2.662 178.838 176.094 0.136 0.000 1.051 192 V CA 2.263 64.641 62.300 0.131 0.000 1.018 192 V CB -1.012 30.863 31.823 0.087 0.000 0.641 192 V HN 0.474 nan 8.190 nan 0.000 0.445 193 S N -0.486 115.306 115.700 0.154 0.000 2.383 193 S HA -0.135 4.334 4.470 -0.002 0.000 0.227 193 S C 2.068 176.828 174.600 0.267 0.000 1.026 193 S CA 1.503 59.835 58.200 0.219 0.000 0.981 193 S CB -0.288 63.046 63.200 0.224 0.000 0.818 193 S HN 0.612 nan 8.310 nan 0.000 0.472 194 A N 1.756 124.752 122.820 0.293 0.000 1.969 194 A HA -0.052 4.267 4.320 -0.002 0.000 0.218 194 A C 2.091 179.690 177.584 0.025 0.000 1.169 194 A CA 1.572 53.664 52.037 0.092 0.000 0.635 194 A CB -0.869 18.240 19.000 0.182 0.000 0.810 194 A HN 0.612 nan 8.150 nan 0.000 0.445 195 N N -0.117 118.630 118.700 0.077 0.000 2.244 195 N HA -0.094 4.645 4.740 -0.002 0.000 0.183 195 N C 1.843 177.379 175.510 0.044 0.000 1.016 195 N CA 1.056 54.129 53.050 0.039 0.000 0.866 195 N CB -0.295 38.215 38.487 0.039 0.000 0.980 195 N HN 0.521 nan 8.380 nan 0.000 0.430 196 R N -0.167 120.381 120.500 0.080 0.000 2.075 196 R HA -0.054 4.285 4.340 -0.002 0.000 0.232 196 R C 2.008 178.334 176.300 0.044 0.000 1.126 196 R CA 0.784 56.942 56.100 0.096 0.000 0.963 196 R CB -0.353 30.082 30.300 0.225 0.000 0.858 196 R HN 0.131 nan 8.270 nan 0.000 0.435 197 L N 0.863 122.101 121.223 0.025 0.000 2.131 197 L HA -0.103 4.236 4.340 -0.002 0.000 0.210 197 L C 1.799 178.644 176.870 -0.041 0.000 1.092 197 L CA 1.545 56.342 54.840 -0.072 0.000 0.759 197 L CB -0.149 41.773 42.059 -0.229 0.000 0.903 197 L HN 0.163 nan 8.230 nan 0.000 0.435 198 I N -1.530 119.016 120.570 -0.040 0.000 2.202 198 I HA -0.323 3.846 4.170 -0.002 0.000 0.242 198 I C 2.532 178.619 176.117 -0.049 0.000 1.091 198 I CA 1.377 62.648 61.300 -0.048 0.000 1.368 198 I CB -0.596 37.364 38.000 -0.067 0.000 1.058 198 I HN 0.403 nan 8.210 nan 0.000 0.410 199 H N 1.060 120.064 119.070 -0.110 0.000 2.321 199 H HA -0.233 4.322 4.556 -0.002 0.000 0.295 199 H C 2.122 177.387 175.328 -0.104 0.000 1.102 199 H CA 1.847 57.825 56.048 -0.115 0.000 1.266 199 H CB 0.183 29.884 29.762 -0.101 0.000 1.363 199 H HN 0.341 nan 8.280 nan 0.000 0.492 200 Q N -0.262 119.490 119.800 -0.079 0.000 2.167 200 Q HA -0.080 4.259 4.340 -0.002 0.000 0.202 200 Q C 2.327 178.357 176.000 0.050 0.000 0.970 200 Q CA 1.408 57.164 55.803 -0.077 0.000 0.855 200 Q CB -0.457 28.213 28.738 -0.113 0.000 0.911 200 Q HN 0.522 nan 8.270 nan 0.000 0.438 201 T N 1.860 116.470 114.554 0.094 0.000 2.684 201 T HA -0.107 4.242 4.350 -0.002 0.000 0.267 201 T C 1.570 176.206 174.700 -0.106 0.000 1.036 201 T CA 1.315 63.422 62.100 0.013 0.000 1.148 201 T CB -0.144 68.743 68.868 0.032 0.000 0.863 201 T HN 0.264 nan 8.240 nan 0.000 0.436 202 N N 1.204 119.794 118.700 -0.185 0.000 2.166 202 N HA 0.041 4.780 4.740 -0.002 0.000 0.186 202 N C 1.882 177.319 175.510 -0.122 0.000 1.019 202 N CA 0.701 53.629 53.050 -0.204 0.000 0.856 202 N CB -0.502 37.757 38.487 -0.380 0.000 0.993 202 N HN 0.347 nan 8.380 nan 0.000 0.426 203 L N 0.656 121.764 121.223 -0.193 0.000 2.046 203 L HA -0.115 4.224 4.340 -0.002 0.000 0.208 203 L C 2.103 178.945 176.870 -0.046 0.000 1.077 203 L CA 0.794 55.553 54.840 -0.134 0.000 0.747 203 L CB -0.369 41.591 42.059 -0.164 0.000 0.896 203 L HN 0.095 nan 8.230 nan 0.000 0.432 204 I N -0.162 120.390 120.570 -0.029 0.000 2.118 204 I HA -0.363 3.806 4.170 -0.002 0.000 0.241 204 I C 2.389 178.615 176.117 0.182 0.000 1.070 204 I CA 1.585 62.911 61.300 0.044 0.000 1.327 204 I CB -0.334 37.655 38.000 -0.019 0.000 1.034 204 I HN 0.196 nan 8.210 nan 0.000 0.405 205 L N -0.107 121.189 121.223 0.122 0.000 2.191 205 L HA -0.240 4.099 4.340 -0.002 0.000 0.212 205 L C 2.613 179.577 176.870 0.157 0.000 1.103 205 L CA 1.222 56.162 54.840 0.167 0.000 0.769 205 L CB -0.608 41.508 42.059 0.095 0.000 0.908 205 L HN 0.402 nan 8.230 nan 0.000 0.438 206 Q N -0.254 119.597 119.800 0.085 0.000 2.187 206 Q HA -0.143 4.196 4.340 -0.002 0.000 0.199 206 Q C 2.008 178.015 176.000 0.012 0.000 0.957 206 Q CA 1.737 57.569 55.803 0.048 0.000 0.857 206 Q CB 0.141 28.891 28.738 0.019 0.000 0.929 206 Q HN 0.478 nan 8.270 nan 0.000 0.453 207 T N 0.141 114.675 114.554 -0.033 0.000 2.867 207 T HA -0.083 4.266 4.350 -0.002 0.000 0.268 207 T C 1.172 175.721 174.700 -0.252 0.000 1.057 207 T CA 1.021 63.018 62.100 -0.173 0.000 1.136 207 T CB -0.227 68.472 68.868 -0.281 0.000 0.874 207 T HN 0.225 nan 8.240 nan 0.000 0.466 208 F N 1.104 121.036 119.950 -0.029 0.000 2.335 208 F HA 0.239 4.765 4.527 -0.002 0.000 0.296 208 F C 2.319 178.099 175.800 -0.033 0.000 1.091 208 F CA 0.379 58.374 58.000 -0.007 0.000 1.399 208 F CB -0.169 38.877 39.000 0.078 0.000 1.067 208 F HN -0.017 nan 8.300 nan 0.000 0.520 209 K N -0.407 120.071 120.400 0.131 0.000 1.964 209 K HA -0.085 4.234 4.320 -0.002 0.000 0.218 209 K C 1.323 177.917 176.600 -0.011 0.000 1.043 209 K CA 1.540 57.847 56.287 0.034 0.000 0.966 209 K CB -0.569 31.948 32.500 0.028 0.000 0.739 209 K HN 0.105 nan 8.250 nan 0.000 0.443 210 T N 0.000 114.544 114.554 -0.017 0.000 3.816 210 T HA 0.000 4.349 4.350 -0.002 0.000 0.228 210 T CA 0.000 62.081 62.100 -0.031 0.000 1.349 210 T CB 0.000 68.852 68.868 -0.026 0.000 0.612 210 T HN 0.000 nan 8.240 nan 0.000 0.658