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 1mhh_1_C DATA FIRST_RESID 1 DATA SEQUENCE DIVMSQSPSS LAVSAGEKVT MScKSSRTRK NYLAWYQQKP GQSPKVLIYW DATA SEQUENCE ASTRESGVPD RFTGRGSGTD FTLTISSVQA EDQAVYYcKQ AYIPPLTFGA DATA SEQUENCE GTKLELKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RNE 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.322 176.300 0.036 0.000 2.045 1 D CA 0.000 54.014 54.000 0.024 0.000 0.868 1 D CB 0.000 40.812 40.800 0.020 0.000 0.688 2 I N 1.138 121.734 120.570 0.043 0.000 2.452 2 I HA 0.131 4.302 4.170 0.001 0.000 0.287 2 I C 0.201 176.347 176.117 0.049 0.000 1.079 2 I CA -0.429 60.906 61.300 0.058 0.000 1.387 2 I CB 0.802 38.850 38.000 0.081 0.000 1.404 2 I HN -0.018 nan 8.210 nan 0.000 0.522 3 V N 7.769 127.715 119.914 0.054 0.000 2.432 3 V HA 0.262 4.383 4.120 0.001 0.000 0.275 3 V C 0.411 176.542 176.094 0.061 0.000 1.043 3 V CA -0.490 61.843 62.300 0.055 0.000 0.925 3 V CB 1.239 33.094 31.823 0.054 0.000 0.985 3 V HN 0.559 nan 8.190 nan 0.000 0.466 4 M N 3.825 123.461 119.600 0.060 0.000 2.180 4 M HA 0.432 4.913 4.480 0.001 0.000 0.350 4 M C -0.161 176.187 176.300 0.081 0.000 1.125 4 M CA -0.096 55.240 55.300 0.061 0.000 1.031 4 M CB 1.179 33.799 32.600 0.033 0.000 1.623 4 M HN 0.538 nan 8.290 nan 0.000 0.451 5 S N 3.518 119.271 115.700 0.089 0.000 2.566 5 S HA 0.503 4.974 4.470 0.001 0.000 0.324 5 S C -0.324 174.346 174.600 0.116 0.000 1.081 5 S CA -0.762 57.496 58.200 0.097 0.000 1.105 5 S CB 1.425 64.677 63.200 0.086 0.000 0.981 5 S HN 0.551 nan 8.310 nan 0.000 0.464 6 Q N 1.525 121.400 119.800 0.126 0.000 2.235 6 Q HA 0.735 5.076 4.340 0.001 0.000 0.256 6 Q C -0.549 175.533 176.000 0.137 0.000 0.951 6 Q CA -0.559 55.338 55.803 0.157 0.000 0.890 6 Q CB 1.927 30.772 28.738 0.178 0.000 1.279 6 Q HN 0.596 nan 8.270 nan 0.000 0.444 7 S N 1.433 117.222 115.700 0.148 0.000 2.537 7 S HA 0.611 5.082 4.470 0.001 0.000 0.271 7 S C -2.759 171.905 174.600 0.107 0.000 1.148 7 S CA -1.287 56.978 58.200 0.109 0.000 0.868 7 S CB 1.427 64.681 63.200 0.090 0.000 1.115 7 S HN 0.274 nan 8.310 nan 0.000 0.461 8 P HA 0.331 nan 4.420 nan 0.000 0.289 8 P C 0.498 177.838 177.300 0.068 0.000 1.299 8 P CA -0.423 62.714 63.100 0.061 0.000 0.766 8 P CB 0.484 32.210 31.700 0.043 0.000 1.226 9 S N -1.143 114.589 115.700 0.054 0.000 2.387 9 S HA 0.014 4.485 4.470 0.001 0.000 0.226 9 S C 0.677 175.307 174.600 0.050 0.000 1.026 9 S CA 1.258 59.489 58.200 0.052 0.000 0.972 9 S CB -0.599 62.626 63.200 0.040 0.000 0.814 9 S HN 0.643 nan 8.310 nan 0.000 0.477 10 S N -0.445 115.283 115.700 0.047 0.000 2.607 10 S HA 0.766 5.236 4.470 0.001 0.000 0.273 10 S C -1.553 173.075 174.600 0.047 0.000 1.148 10 S CA -0.877 57.354 58.200 0.052 0.000 0.833 10 S CB 1.709 64.937 63.200 0.047 0.000 1.130 10 S HN 0.262 nan 8.310 nan 0.000 0.470 11 L N 0.855 122.111 121.223 0.054 0.000 2.513 11 L HA 0.855 5.196 4.340 0.001 0.000 0.261 11 L C -1.039 175.864 176.870 0.055 0.000 0.945 11 L CA -0.296 54.568 54.840 0.040 0.000 0.848 11 L CB 1.808 43.878 42.059 0.018 0.000 1.334 11 L HN 1.274 nan 8.230 nan 0.000 0.407 12 A N 3.845 126.699 122.820 0.056 0.000 2.330 12 A HA 0.853 5.173 4.320 0.001 0.000 0.313 12 A C -1.567 176.048 177.584 0.053 0.000 1.124 12 A CA -0.556 51.530 52.037 0.082 0.000 0.774 12 A CB 1.720 20.793 19.000 0.121 0.000 1.198 12 A HN 0.766 nan 8.150 nan 0.000 0.465 13 V N 2.263 122.200 119.914 0.037 0.000 2.925 13 V HA 0.619 4.740 4.120 0.001 0.000 0.311 13 V C 0.088 176.181 176.094 -0.002 0.000 1.104 13 V CA -0.398 61.907 62.300 0.007 0.000 0.954 13 V CB 2.530 34.338 31.823 -0.025 0.000 1.022 13 V HN 0.986 nan 8.190 nan 0.000 0.427 14 S N 3.670 119.364 115.700 -0.010 0.000 2.585 14 S HA 0.611 5.082 4.470 0.001 0.000 0.273 14 S C 0.372 174.948 174.600 -0.040 0.000 1.339 14 S CA 0.154 58.338 58.200 -0.025 0.000 1.028 14 S CB 1.295 64.484 63.200 -0.019 0.000 0.906 14 S HN 1.400 nan 8.310 nan 0.000 0.528 15 A N 1.513 124.304 122.820 -0.049 0.000 2.565 15 A HA 0.445 4.766 4.320 0.001 0.000 0.237 15 A C 1.561 179.116 177.584 -0.048 0.000 1.053 15 A CA 0.398 52.405 52.037 -0.050 0.000 0.755 15 A CB -1.074 17.895 19.000 -0.051 0.000 0.980 15 A HN 1.843 nan 8.150 nan 0.000 0.506 16 G N 1.442 110.209 108.800 -0.055 0.000 2.179 16 G HA2 -0.217 3.744 3.960 0.001 0.000 0.260 16 G HA3 -0.217 3.744 3.960 0.001 0.000 0.260 16 G C 0.082 174.944 174.900 -0.063 0.000 0.977 16 G CA 0.703 45.769 45.100 -0.056 0.000 0.641 16 G HN 0.910 nan 8.290 nan 0.000 0.533 17 E N -0.073 120.088 120.200 -0.065 0.000 2.254 17 E HA 0.552 4.903 4.350 0.001 0.000 0.261 17 E C 0.047 176.591 176.600 -0.092 0.000 1.051 17 E CA -0.776 55.584 56.400 -0.067 0.000 0.902 17 E CB 1.124 30.794 29.700 -0.051 0.000 1.168 17 E HN 0.185 nan 8.360 nan 0.000 0.423 18 K N 1.506 121.852 120.400 -0.091 0.000 2.185 18 K HA 0.325 4.645 4.320 0.001 0.000 0.269 18 K C -0.879 175.652 176.600 -0.114 0.000 0.987 18 K CA -0.509 55.708 56.287 -0.117 0.000 0.865 18 K CB 1.016 33.454 32.500 -0.105 0.000 1.090 18 K HN 0.369 nan 8.250 nan 0.000 0.450 19 V N 0.270 120.094 119.914 -0.151 0.000 2.815 19 V HA 0.643 4.763 4.120 0.001 0.000 0.314 19 V C -0.641 175.356 176.094 -0.162 0.000 1.064 19 V CA -0.593 61.623 62.300 -0.141 0.000 0.952 19 V CB 1.752 33.482 31.823 -0.155 0.000 1.020 19 V HN 0.739 nan 8.190 nan 0.000 0.439 20 T N 5.088 119.568 114.554 -0.123 0.000 2.841 20 T HA 0.678 5.028 4.350 0.001 0.000 0.285 20 T C -0.492 174.153 174.700 -0.092 0.000 0.991 20 T CA -0.272 61.756 62.100 -0.119 0.000 0.966 20 T CB 1.301 70.124 68.868 -0.074 0.000 0.962 20 T HN 0.750 nan 8.240 nan 0.000 0.438 21 M N 2.740 122.267 119.600 -0.121 0.000 2.383 21 M HA 0.533 5.013 4.480 0.001 0.000 0.325 21 M C 0.103 176.469 176.300 0.109 0.000 1.092 21 M CA -0.753 54.534 55.300 -0.021 0.000 0.961 21 M CB 2.123 34.681 32.600 -0.070 0.000 1.672 21 M HN 0.682 nan 8.290 nan 0.000 0.438 22 S N 1.183 117.010 115.700 0.212 0.000 2.578 22 S HA 0.776 5.246 4.470 0.001 0.000 0.301 22 S C -0.918 173.919 174.600 0.395 0.000 1.091 22 S CA -0.815 57.559 58.200 0.290 0.000 1.032 22 S CB 2.018 65.320 63.200 0.171 0.000 1.064 22 S HN 0.923 nan 8.310 nan 0.000 0.508 23 c N 2.477 121.325 118.600 0.413 0.000 2.516 23 c HA 0.764 5.334 4.570 0.001 0.000 0.338 23 c C -1.038 173.232 174.090 0.299 0.000 1.132 23 c CA -0.431 56.072 56.329 0.290 0.000 1.310 23 c CB 0.348 42.925 42.510 0.112 0.000 1.898 23 c HN 1.136 nan 8.230 nan 0.000 0.452 24 K N 4.050 124.574 120.400 0.205 0.000 2.397 24 K HA 0.701 5.022 4.320 0.001 0.000 0.253 24 K C -0.195 176.500 176.600 0.159 0.000 0.932 24 K CA -0.060 56.340 56.287 0.188 0.000 0.795 24 K CB 1.747 34.316 32.500 0.116 0.000 1.159 24 K HN 0.881 nan 8.250 nan 0.000 0.424 25 S N 1.372 117.185 115.700 0.188 0.000 2.617 25 S HA 0.131 4.602 4.470 0.001 0.000 0.283 25 S C 0.989 175.650 174.600 0.102 0.000 1.189 25 S CA -0.388 57.896 58.200 0.140 0.000 1.036 25 S CB 1.591 64.895 63.200 0.173 0.000 1.014 25 S HN 0.688 nan 8.310 nan 0.000 0.522 26 S N 1.341 117.091 115.700 0.083 0.000 2.474 26 S HA -0.088 4.383 4.470 0.001 0.000 0.235 26 S C 1.393 176.033 174.600 0.066 0.000 0.997 26 S CA 0.723 58.963 58.200 0.066 0.000 0.949 26 S CB -0.832 62.403 63.200 0.059 0.000 0.766 26 S HN 1.053 nan 8.310 nan 0.000 0.517 27 R N -0.307 120.207 120.500 0.024 0.000 2.147 27 R HA -0.239 4.101 4.340 0.001 0.000 0.158 27 R C 1.379 177.679 176.300 0.000 0.000 0.870 27 R CA 2.138 58.252 56.100 0.024 0.000 1.862 27 R CB -2.572 27.762 30.300 0.057 0.000 0.805 27 R HN 0.651 nan 8.270 nan 0.000 0.659 28 T N -1.505 113.043 114.554 -0.010 0.000 3.065 28 T HA 0.270 4.620 4.350 0.001 0.000 0.252 28 T C 0.655 175.259 174.700 -0.161 0.000 1.099 28 T CA 0.616 62.683 62.100 -0.054 0.000 1.063 28 T CB -0.022 68.855 68.868 0.015 0.000 0.948 28 T HN 0.534 nan 8.240 nan 0.000 0.506 29 R N 0.608 121.010 120.500 -0.164 0.000 3.651 29 R HA -0.098 4.243 4.340 0.001 0.000 0.292 29 R C -0.863 175.262 176.300 -0.293 0.000 1.161 29 R CA 0.568 56.553 56.100 -0.191 0.000 0.787 29 R CB -1.344 28.869 30.300 -0.146 0.000 1.249 29 R HN 0.364 nan 8.270 nan 0.000 0.476 30 K N 0.806 120.952 120.400 -0.422 0.000 2.318 30 K HA 0.329 4.649 4.320 0.001 0.000 0.249 30 K C -0.391 175.849 176.600 -0.599 0.000 0.942 30 K CA -1.011 54.936 56.287 -0.567 0.000 0.808 30 K CB 1.515 33.534 32.500 -0.803 0.000 1.189 30 K HN 0.043 nan 8.250 nan 0.000 0.428 31 N N 1.305 119.809 118.700 -0.325 0.000 2.439 31 N HA 0.179 4.920 4.740 0.001 0.000 0.249 31 N C -0.898 174.572 175.510 -0.066 0.000 1.003 31 N CA -0.272 52.671 53.050 -0.179 0.000 0.942 31 N CB 0.431 38.991 38.487 0.121 0.000 1.115 31 N HN 0.376 nan 8.380 nan 0.000 0.505 32 Y N 2.895 123.233 120.300 0.063 0.000 2.623 32 Y HA 0.216 4.767 4.550 0.001 0.000 0.341 32 Y C -0.278 175.606 175.900 -0.027 0.000 1.292 32 Y CA -0.699 57.475 58.100 0.123 0.000 1.840 32 Y CB 0.118 38.686 38.460 0.180 0.000 1.865 32 Y HN 0.365 nan 8.280 nan 0.000 0.440 33 L N 2.073 123.314 121.223 0.031 0.000 2.381 33 L HA 0.870 5.211 4.340 0.001 0.000 0.274 33 L C -0.916 175.873 176.870 -0.135 0.000 0.988 33 L CA -0.415 54.275 54.840 -0.251 0.000 0.824 33 L CB 1.339 42.921 42.059 -0.794 0.000 1.263 33 L HN 0.277 nan 8.230 nan 0.000 0.410 34 A N 3.655 126.370 122.820 -0.174 0.000 2.380 34 A HA 0.821 5.142 4.320 0.001 0.000 0.315 34 A C -2.061 175.366 177.584 -0.262 0.000 1.101 34 A CA -0.475 51.484 52.037 -0.130 0.000 0.771 34 A CB 0.871 19.796 19.000 -0.126 0.000 1.287 34 A HN 0.723 nan 8.150 nan 0.000 0.436 35 W N 0.246 121.462 121.300 -0.141 0.000 2.587 35 W HA 0.655 5.316 4.660 0.001 0.000 0.324 35 W C -1.173 175.252 176.519 -0.156 0.000 1.040 35 W CA 0.131 57.481 57.345 0.009 0.000 1.222 35 W CB 1.419 30.932 29.460 0.087 0.000 1.381 35 W HN 0.598 nan 8.180 nan 0.000 0.483 36 Y N 1.326 121.881 120.300 0.425 0.000 2.485 36 Y HA 0.375 4.926 4.550 0.001 0.000 0.345 36 Y C 0.019 176.058 175.900 0.232 0.000 0.998 36 Y CA -1.295 56.978 58.100 0.288 0.000 1.059 36 Y CB 2.133 40.753 38.460 0.266 0.000 1.234 36 Y HN 0.290 nan 8.280 nan 0.000 0.461 37 Q N 2.879 122.793 119.800 0.190 0.000 2.316 37 Q HA 0.387 4.728 4.340 0.001 0.000 0.264 37 Q C -1.528 174.444 176.000 -0.048 0.000 0.987 37 Q CA -0.849 54.853 55.803 -0.167 0.000 0.852 37 Q CB 1.806 30.394 28.738 -0.251 0.000 1.287 37 Q HN 0.803 nan 8.270 nan 0.000 0.448 38 Q N 3.774 123.517 119.800 -0.096 0.000 2.290 38 Q HA 0.358 4.698 4.340 0.001 0.000 0.269 38 Q C -1.450 174.525 176.000 -0.042 0.000 1.016 38 Q CA -0.516 55.289 55.803 0.004 0.000 0.754 38 Q CB 1.494 30.316 28.738 0.139 0.000 1.247 38 Q HN 0.530 nan 8.270 nan 0.000 0.451 39 K N 3.406 123.788 120.400 -0.029 0.000 2.090 39 K HA 0.461 4.782 4.320 0.001 0.000 0.249 39 K C -2.465 174.136 176.600 0.003 0.000 0.995 39 K CA -1.948 54.328 56.287 -0.018 0.000 0.914 39 K CB 0.707 33.199 32.500 -0.013 0.000 1.057 39 K HN 0.427 nan 8.250 nan 0.000 0.462 40 P HA -0.080 nan 4.420 nan 0.000 0.261 40 P C 0.363 177.670 177.300 0.012 0.000 1.183 40 P CA 1.056 64.167 63.100 0.019 0.000 0.761 40 P CB 0.292 32.006 31.700 0.023 0.000 0.785 41 G N 1.785 110.592 108.800 0.012 0.000 2.168 41 G HA2 -0.273 3.687 3.960 0.001 0.000 0.263 41 G HA3 -0.273 3.687 3.960 0.001 0.000 0.263 41 G C 0.100 174.998 174.900 -0.003 0.000 0.977 41 G CA -0.016 45.087 45.100 0.004 0.000 0.659 41 G HN 0.583 nan 8.290 nan 0.000 0.533 42 Q N -0.131 119.667 119.800 -0.004 0.000 2.306 42 Q HA 0.651 4.992 4.340 0.001 0.000 0.269 42 Q C 0.517 176.507 176.000 -0.016 0.000 1.053 42 Q CA -0.176 55.622 55.803 -0.009 0.000 0.879 42 Q CB 1.658 30.393 28.738 -0.005 0.000 1.344 42 Q HN 0.540 nan 8.270 nan 0.000 0.464 43 S N 0.061 115.749 115.700 -0.020 0.000 2.652 43 S HA 0.525 4.996 4.470 0.001 0.000 0.270 43 S C -2.424 172.167 174.600 -0.015 0.000 1.243 43 S CA -1.182 56.998 58.200 -0.034 0.000 0.999 43 S CB 0.547 63.726 63.200 -0.035 0.000 0.973 43 S HN 0.254 nan 8.310 nan 0.000 0.544 44 P HA 0.334 nan 4.420 nan 0.000 0.272 44 P C -0.992 176.380 177.300 0.120 0.000 1.230 44 P CA -0.459 62.666 63.100 0.043 0.000 0.788 44 P CB 0.363 32.030 31.700 -0.055 0.000 0.949 45 K N 1.253 121.776 120.400 0.205 0.000 2.541 45 K HA 0.376 4.697 4.320 0.001 0.000 0.250 45 K C -1.120 175.608 176.600 0.213 0.000 0.950 45 K CA -0.905 55.488 56.287 0.176 0.000 0.805 45 K CB 1.791 34.325 32.500 0.057 0.000 1.166 45 K HN 0.202 nan 8.250 nan 0.000 0.430 46 V N 6.331 126.345 119.914 0.167 0.000 2.740 46 V HA 0.073 4.194 4.120 0.001 0.000 0.303 46 V C 0.490 176.519 176.094 -0.107 0.000 1.054 46 V CA 0.557 62.758 62.300 -0.166 0.000 1.106 46 V CB 0.580 32.275 31.823 -0.213 0.000 0.957 46 V HN 0.884 nan 8.190 nan 0.000 0.486 47 L N 5.876 127.025 121.223 -0.123 0.000 2.588 47 L HA 0.426 4.766 4.340 0.001 0.000 0.194 47 L C -0.130 176.718 176.870 -0.037 0.000 1.070 47 L CA 0.019 54.793 54.840 -0.109 0.000 0.852 47 L CB 0.317 42.300 42.059 -0.126 0.000 1.199 47 L HN 0.397 nan 8.230 nan 0.000 0.486 48 I N -0.278 120.313 120.570 0.035 0.000 2.730 48 I HA 0.356 4.527 4.170 0.001 0.000 0.298 48 I C -1.031 175.152 176.117 0.110 0.000 1.089 48 I CA -0.716 60.624 61.300 0.067 0.000 1.041 48 I CB 1.784 39.899 38.000 0.192 0.000 1.235 48 I HN 0.049 nan 8.210 nan 0.000 0.423 49 Y N 1.106 121.412 120.300 0.010 0.000 2.644 49 Y HA 0.602 5.152 4.550 0.001 0.000 0.338 49 Y C -0.746 175.265 175.900 0.185 0.000 1.119 49 Y CA -1.371 56.722 58.100 -0.011 0.000 1.060 49 Y CB 0.733 39.080 38.460 -0.189 0.000 1.294 49 Y HN 0.559 nan 8.280 nan 0.000 0.472 50 W N 1.201 122.663 121.300 0.270 0.000 4.551 50 W HA -0.266 4.395 4.660 0.001 0.000 0.343 50 W C 1.205 177.765 176.519 0.068 0.000 1.269 50 W CA 2.706 60.157 57.345 0.177 0.000 0.799 50 W CB -1.853 27.701 29.460 0.157 0.000 2.352 50 W HN 1.703 nan 8.180 nan 0.000 1.462 51 A N -2.442 120.533 122.820 0.258 0.000 2.617 51 A HA -0.398 3.923 4.320 0.001 0.000 0.236 51 A C 1.634 179.372 177.584 0.257 0.000 0.551 51 A CA 3.737 55.915 52.037 0.235 0.000 1.144 51 A CB -1.985 17.198 19.000 0.305 0.000 1.384 51 A HN 1.473 nan 8.150 nan 0.000 0.694 52 S N -2.252 113.553 115.700 0.175 0.000 2.787 52 S HA 0.435 4.905 4.470 0.001 0.000 0.255 52 S C 0.251 174.853 174.600 0.003 0.000 1.051 52 S CA 0.863 59.124 58.200 0.101 0.000 1.124 52 S CB 0.186 63.446 63.200 0.099 0.000 1.104 52 S HN 0.891 nan 8.310 nan 0.000 0.623 53 T N 3.438 117.926 114.554 -0.110 0.000 2.771 53 T HA 0.405 4.755 4.350 0.001 0.000 0.291 53 T C -0.239 174.192 174.700 -0.449 0.000 0.954 53 T CA -0.367 61.536 62.100 -0.328 0.000 1.045 53 T CB 1.059 69.549 68.868 -0.629 0.000 0.917 53 T HN 0.390 nan 8.240 nan 0.000 0.484 54 R N 2.494 122.857 120.500 -0.227 0.000 2.297 54 R HA 0.289 4.629 4.340 0.001 0.000 0.308 54 R C 0.077 176.329 176.300 -0.079 0.000 1.029 54 R CA -0.638 55.387 56.100 -0.125 0.000 0.929 54 R CB 0.634 30.914 30.300 -0.034 0.000 1.046 54 R HN 0.497 nan 8.270 nan 0.000 0.461 55 E N 2.430 122.634 120.200 0.006 0.000 2.398 55 E HA 0.009 4.360 4.350 0.001 0.000 0.263 55 E C -0.726 175.893 176.600 0.033 0.000 1.046 55 E CA 0.093 56.550 56.400 0.094 0.000 0.908 55 E CB 0.798 30.547 29.700 0.081 0.000 0.963 55 E HN 0.610 nan 8.360 nan 0.000 0.431 56 S N 2.664 118.388 115.700 0.039 0.000 2.568 56 S HA 0.387 4.858 4.470 0.001 0.000 0.282 56 S C 1.224 175.829 174.600 0.009 0.000 1.338 56 S CA 0.023 58.236 58.200 0.021 0.000 1.045 56 S CB 0.768 63.980 63.200 0.020 0.000 0.873 56 S HN 1.254 nan 8.310 nan 0.000 0.516 57 G N 0.967 109.772 108.800 0.009 0.000 2.241 57 G HA2 -0.246 3.714 3.960 0.001 0.000 0.244 57 G HA3 -0.246 3.714 3.960 0.001 0.000 0.244 57 G C 0.062 174.961 174.900 -0.001 0.000 0.998 57 G CA -0.054 45.049 45.100 0.005 0.000 0.621 57 G HN 1.275 nan 8.290 nan 0.000 0.519 58 V N 4.458 124.364 119.914 -0.014 0.000 2.455 58 V HA 0.396 4.517 4.120 0.001 0.000 0.273 58 V C -1.102 175.024 176.094 0.053 0.000 1.045 58 V CA -1.207 61.066 62.300 -0.044 0.000 0.976 58 V CB 1.153 32.910 31.823 -0.111 0.000 0.993 58 V HN 0.289 nan 8.190 nan 0.000 0.475 59 P HA -0.010 nan 4.420 nan 0.000 0.265 59 P C 0.136 177.564 177.300 0.213 0.000 1.187 59 P CA 0.004 63.221 63.100 0.195 0.000 0.766 59 P CB 0.588 32.440 31.700 0.254 0.000 0.820 60 D N 2.653 123.119 120.400 0.110 0.000 2.265 60 D HA -0.222 4.419 4.640 0.001 0.000 0.208 60 D C 1.556 177.884 176.300 0.046 0.000 0.977 60 D CA 1.108 55.150 54.000 0.070 0.000 0.871 60 D CB -0.629 40.190 40.800 0.032 0.000 0.925 60 D HN 0.495 nan 8.370 nan 0.000 0.485 61 R N -0.087 120.426 120.500 0.021 0.000 2.339 61 R HA 0.026 4.366 4.340 0.001 0.000 0.199 61 R C -0.330 175.827 176.300 -0.237 0.000 1.018 61 R CA 0.117 56.144 56.100 -0.121 0.000 1.036 61 R CB -0.590 29.594 30.300 -0.193 0.000 0.899 61 R HN 0.128 nan 8.270 nan 0.000 0.473 62 F N 1.593 121.505 119.950 -0.064 0.000 2.405 62 F HA 0.316 4.843 4.527 0.001 0.000 0.355 62 F C 0.059 175.797 175.800 -0.103 0.000 1.121 62 F CA -0.175 57.767 58.000 -0.096 0.000 1.112 62 F CB 2.060 41.023 39.000 -0.061 0.000 1.126 62 F HN -0.186 nan 8.300 nan 0.000 0.481 63 T N 2.360 116.910 114.554 -0.008 0.000 2.881 63 T HA 0.594 4.944 4.350 0.001 0.000 0.290 63 T C -0.068 174.580 174.700 -0.087 0.000 1.000 63 T CA -0.914 61.166 62.100 -0.034 0.000 0.978 63 T CB 1.619 70.458 68.868 -0.049 0.000 0.997 63 T HN 0.755 nan 8.240 nan 0.000 0.443 64 G N 2.281 111.059 108.800 -0.036 0.000 2.379 64 G HA2 0.741 4.702 3.960 0.001 0.000 0.327 64 G HA3 0.741 4.702 3.960 0.001 0.000 0.327 64 G C -0.748 174.207 174.900 0.092 0.000 1.145 64 G CA -0.694 44.406 45.100 -0.001 0.000 0.905 64 G HN 0.590 nan 8.290 nan 0.000 0.466 65 R N 0.044 120.636 120.500 0.154 0.000 2.836 65 R HA 0.808 5.149 4.340 0.001 0.000 0.269 65 R C -0.203 176.247 176.300 0.250 0.000 1.010 65 R CA -0.210 55.981 56.100 0.152 0.000 0.930 65 R CB 2.552 32.890 30.300 0.064 0.000 1.218 65 R HN 1.300 nan 8.270 nan 0.000 0.473 66 G N 0.155 109.037 108.800 0.137 0.000 2.406 66 G HA2 0.155 4.116 3.960 0.001 0.000 0.680 66 G HA3 0.155 4.116 3.960 0.001 0.000 0.680 66 G C -1.394 173.477 174.900 -0.049 0.000 1.338 66 G CA -0.302 44.779 45.100 -0.032 0.000 0.941 66 G HN 0.563 nan 8.290 nan 0.000 0.633 67 S N -0.952 114.501 115.700 -0.412 0.000 2.567 67 S HA 0.857 5.327 4.470 0.001 0.000 0.270 67 S C 1.003 175.357 174.600 -0.409 0.000 1.152 67 S CA 1.366 59.440 58.200 -0.209 0.000 0.835 67 S CB 1.035 64.176 63.200 -0.099 0.000 1.115 67 S HN 2.986 nan 8.310 nan 0.000 0.459 68 G N 2.419 111.120 108.800 -0.165 0.000 2.950 68 G HA2 -0.344 3.616 3.960 0.001 0.000 0.299 68 G HA3 -0.344 3.616 3.960 0.001 0.000 0.299 68 G C 0.950 175.787 174.900 -0.106 0.000 1.310 68 G CA 1.528 46.541 45.100 -0.145 0.000 0.994 68 G HN 1.980 nan 8.290 nan 0.000 0.575 69 T N -2.441 111.972 114.554 -0.235 0.000 2.975 69 T HA 0.390 4.741 4.350 0.001 0.000 0.261 69 T C 0.063 174.641 174.700 -0.203 0.000 0.984 69 T CA 1.075 63.130 62.100 -0.076 0.000 0.911 69 T CB 0.640 69.498 68.868 -0.017 0.000 1.127 69 T HN 0.475 nan 8.240 nan 0.000 0.514 70 D N 1.118 121.186 120.400 -0.554 0.000 2.344 70 D HA 0.552 5.192 4.640 0.001 0.000 0.239 70 D C -1.278 174.635 176.300 -0.645 0.000 1.064 70 D CA -0.228 53.546 54.000 -0.378 0.000 0.829 70 D CB 1.468 42.150 40.800 -0.196 0.000 1.129 70 D HN 0.263 nan 8.370 nan 0.000 0.506 71 F N 0.182 120.213 119.950 0.134 0.000 2.603 71 F HA 0.494 5.022 4.527 0.001 0.000 0.317 71 F C 0.628 176.618 175.800 0.318 0.000 1.066 71 F CA -0.757 57.378 58.000 0.225 0.000 0.941 71 F CB 2.293 41.458 39.000 0.274 0.000 1.291 71 F HN 0.069 nan 8.300 nan 0.000 0.472 72 T N -0.147 114.698 114.554 0.485 0.000 2.900 72 T HA 0.728 5.078 4.350 0.001 0.000 0.303 72 T C -1.906 172.748 174.700 -0.078 0.000 1.142 72 T CA -0.776 61.471 62.100 0.245 0.000 1.007 72 T CB 1.919 70.834 68.868 0.077 0.000 1.156 72 T HN 0.633 nan 8.240 nan 0.000 0.490 73 L N 1.567 122.468 121.223 -0.536 0.000 2.349 73 L HA 0.739 5.079 4.340 0.001 0.000 0.278 73 L C -0.672 175.915 176.870 -0.472 0.000 0.996 73 L CA 0.017 54.335 54.840 -0.869 0.000 0.825 73 L CB 1.851 42.859 42.059 -1.752 0.000 1.243 73 L HN 0.971 nan 8.230 nan 0.000 0.412 74 T N 6.376 120.736 114.554 -0.323 0.000 2.823 74 T HA 0.670 5.021 4.350 0.001 0.000 0.279 74 T C -0.296 174.219 174.700 -0.308 0.000 0.998 74 T CA -0.159 61.786 62.100 -0.259 0.000 0.994 74 T CB 1.105 69.869 68.868 -0.172 0.000 0.960 74 T HN 0.454 nan 8.240 nan 0.000 0.448 75 I N 3.015 123.371 120.570 -0.357 0.000 2.439 75 I HA 0.335 4.506 4.170 0.001 0.000 0.285 75 I C 0.399 176.300 176.117 -0.359 0.000 1.021 75 I CA -0.795 60.199 61.300 -0.509 0.000 1.091 75 I CB 1.733 39.343 38.000 -0.651 0.000 1.242 75 I HN 0.640 nan 8.210 nan 0.000 0.439 76 S N 3.156 118.665 115.700 -0.318 0.000 2.654 76 S HA 0.413 4.883 4.470 0.001 0.000 0.283 76 S C 0.553 175.030 174.600 -0.206 0.000 1.180 76 S CA -0.468 57.606 58.200 -0.210 0.000 1.021 76 S CB 1.690 64.798 63.200 -0.153 0.000 1.018 76 S HN 0.780 nan 8.310 nan 0.000 0.532 77 S N 0.406 116.020 115.700 -0.143 0.000 3.550 77 S HA -0.135 4.336 4.470 0.001 0.000 0.372 77 S C 0.112 174.634 174.600 -0.129 0.000 0.966 77 S CA 0.234 58.365 58.200 -0.114 0.000 1.229 77 S CB -1.986 61.158 63.200 -0.092 0.000 0.917 77 S HN 0.951 nan 8.310 nan 0.000 0.496 78 V N 3.214 123.043 119.914 -0.141 0.000 2.788 78 V HA 0.210 4.331 4.120 0.001 0.000 0.307 78 V C 0.748 176.798 176.094 -0.074 0.000 1.069 78 V CA 0.440 62.662 62.300 -0.130 0.000 1.173 78 V CB 1.025 32.777 31.823 -0.118 0.000 0.925 78 V HN 0.644 nan 8.190 nan 0.000 0.492 79 Q N 1.865 121.638 119.800 -0.044 0.000 2.587 79 Q HA 0.600 4.941 4.340 0.001 0.000 0.293 79 Q C 1.007 177.007 176.000 -0.001 0.000 1.083 79 Q CA -0.148 55.641 55.803 -0.022 0.000 0.792 79 Q CB 1.782 30.514 28.738 -0.011 0.000 1.484 79 Q HN 0.648 nan 8.270 nan 0.000 0.446 80 A N 0.557 123.371 122.820 -0.011 0.000 1.978 80 A HA -0.241 4.079 4.320 0.001 0.000 0.220 80 A C 1.502 179.097 177.584 0.019 0.000 1.170 80 A CA 2.277 54.307 52.037 -0.011 0.000 0.636 80 A CB -0.537 18.442 19.000 -0.035 0.000 0.810 80 A HN 0.772 nan 8.150 nan 0.000 0.448 81 E N -0.475 119.747 120.200 0.035 0.000 2.409 81 E HA -0.162 4.189 4.350 0.001 0.000 0.198 81 E C 0.149 176.819 176.600 0.116 0.000 1.024 81 E CA 1.087 57.524 56.400 0.061 0.000 0.861 81 E CB -0.245 29.493 29.700 0.063 0.000 0.788 81 E HN 0.496 nan 8.360 nan 0.000 0.521 82 D N 1.056 121.542 120.400 0.143 0.000 2.339 82 D HA -0.007 4.634 4.640 0.001 0.000 0.217 82 D C -0.158 176.302 176.300 0.267 0.000 1.050 82 D CA 0.228 54.386 54.000 0.263 0.000 0.856 82 D CB 0.116 41.045 40.800 0.215 0.000 0.922 82 D HN 0.312 nan 8.370 nan 0.000 0.518 83 Q N 0.697 120.586 119.800 0.148 0.000 2.263 83 Q HA 0.410 4.750 4.340 0.001 0.000 0.270 83 Q C -0.166 175.895 176.000 0.103 0.000 1.104 83 Q CA 0.100 55.977 55.803 0.123 0.000 0.909 83 Q CB 0.867 29.634 28.738 0.050 0.000 1.214 83 Q HN 0.139 nan 8.270 nan 0.000 0.400 84 A N 2.057 124.954 122.820 0.128 0.000 2.410 84 A HA 0.538 4.859 4.320 0.001 0.000 0.300 84 A C -1.595 175.971 177.584 -0.030 0.000 1.077 84 A CA -0.697 51.327 52.037 -0.022 0.000 0.610 84 A CB 0.843 19.721 19.000 -0.202 0.000 1.371 84 A HN 0.337 nan 8.150 nan 0.000 0.510 85 V N 0.765 120.585 119.914 -0.157 0.000 2.435 85 V HA 0.532 4.653 4.120 0.001 0.000 0.290 85 V C -1.317 174.560 176.094 -0.362 0.000 1.030 85 V CA -0.203 61.995 62.300 -0.170 0.000 0.881 85 V CB 0.962 32.658 31.823 -0.212 0.000 0.983 85 V HN 0.648 nan 8.190 nan 0.000 0.445 86 Y N 4.107 124.338 120.300 -0.115 0.000 2.341 86 Y HA 0.643 5.193 4.550 0.001 0.000 0.337 86 Y C -0.426 175.488 175.900 0.022 0.000 1.014 86 Y CA -0.691 57.459 58.100 0.085 0.000 1.111 86 Y CB 1.297 39.897 38.460 0.235 0.000 1.194 86 Y HN 0.519 nan 8.280 nan 0.000 0.462 87 Y N 1.606 122.182 120.300 0.460 0.000 2.446 87 Y HA 0.574 5.124 4.550 0.001 0.000 0.345 87 Y C 0.079 176.129 175.900 0.250 0.000 0.984 87 Y CA -1.415 56.895 58.100 0.350 0.000 1.058 87 Y CB 1.462 40.110 38.460 0.313 0.000 1.220 87 Y HN 0.734 nan 8.280 nan 0.000 0.455 88 c N 1.710 120.351 118.600 0.070 0.000 2.397 88 c HA 0.884 5.455 4.570 0.001 0.000 0.343 88 c C -0.705 173.302 174.090 -0.139 0.000 1.188 88 c CA -1.099 54.941 56.329 -0.482 0.000 1.992 88 c CB 1.195 43.015 42.510 -1.151 0.000 2.358 88 c HN 0.924 nan 8.230 nan 0.000 0.518 89 K N 1.923 122.179 120.400 -0.239 0.000 2.535 89 K HA 0.448 4.769 4.320 0.001 0.000 0.251 89 K C -1.294 175.137 176.600 -0.281 0.000 0.942 89 K CA -0.028 56.061 56.287 -0.331 0.000 0.798 89 K CB 1.964 34.151 32.500 -0.523 0.000 1.267 89 K HN 0.989 nan 8.250 nan 0.000 0.434 90 Q N 1.677 121.327 119.800 -0.250 0.000 2.245 90 Q HA 0.644 4.985 4.340 0.001 0.000 0.256 90 Q C -0.743 175.211 176.000 -0.077 0.000 0.942 90 Q CA -0.444 55.285 55.803 -0.123 0.000 0.896 90 Q CB 2.037 30.741 28.738 -0.057 0.000 1.272 90 Q HN 0.522 nan 8.270 nan 0.000 0.442 91 A N 2.511 125.356 122.820 0.040 0.000 2.594 91 A HA 0.186 4.507 4.320 0.001 0.000 0.292 91 A C 0.118 177.799 177.584 0.162 0.000 1.026 91 A CA -0.480 51.570 52.037 0.022 0.000 0.983 91 A CB -0.602 18.363 19.000 -0.059 0.000 1.233 91 A HN 0.922 nan 8.150 nan 0.000 0.519 92 Y N 0.415 120.798 120.300 0.137 0.000 2.176 92 Y HA 0.350 4.900 4.550 0.001 0.000 0.291 92 Y C 0.215 176.189 175.900 0.124 0.000 1.122 92 Y CA 1.260 59.502 58.100 0.237 0.000 1.128 92 Y CB 0.178 38.734 38.460 0.162 0.000 1.005 92 Y HN 0.222 nan 8.280 nan 0.000 0.509 93 I N 1.708 122.247 120.570 -0.052 0.000 2.447 93 I HA 0.319 4.489 4.170 0.001 0.000 0.287 93 I C -2.540 173.539 176.117 -0.063 0.000 1.023 93 I CA -2.446 58.753 61.300 -0.169 0.000 1.083 93 I CB 1.927 39.820 38.000 -0.178 0.000 1.245 93 I HN -0.026 nan 8.210 nan 0.000 0.434 94 P HA 0.119 nan 4.420 nan 0.000 0.269 94 P C -2.398 174.882 177.300 -0.034 0.000 1.215 94 P CA -0.709 62.361 63.100 -0.050 0.000 0.780 94 P CB -0.155 31.514 31.700 -0.052 0.000 0.898 95 P HA 0.178 nan 4.420 nan 0.000 0.278 95 P C -0.730 176.547 177.300 -0.039 0.000 1.238 95 P CA -0.329 62.755 63.100 -0.026 0.000 0.794 95 P CB 0.538 32.232 31.700 -0.010 0.000 0.955 96 L N 2.373 123.556 121.223 -0.066 0.000 2.490 96 L HA 0.209 4.550 4.340 0.001 0.000 0.274 96 L C 1.217 177.997 176.870 -0.150 0.000 1.201 96 L CA 1.405 56.164 54.840 -0.134 0.000 0.869 96 L CB -0.300 41.645 42.059 -0.189 0.000 1.123 96 L HN 0.568 nan 8.230 nan 0.000 0.484 97 T N -0.201 114.228 114.554 -0.208 0.000 2.893 97 T HA 0.701 5.052 4.350 0.001 0.000 0.293 97 T C -0.518 174.041 174.700 -0.235 0.000 1.027 97 T CA -0.722 61.306 62.100 -0.121 0.000 0.988 97 T CB 0.970 69.831 68.868 -0.013 0.000 1.043 97 T HN 0.064 nan 8.240 nan 0.000 0.461 98 F N 0.721 120.646 119.950 -0.042 0.000 2.470 98 F HA 0.719 5.247 4.527 0.001 0.000 0.329 98 F C 1.280 177.098 175.800 0.030 0.000 1.072 98 F CA -0.540 57.442 58.000 -0.030 0.000 0.989 98 F CB 1.310 40.242 39.000 -0.113 0.000 1.193 98 F HN 0.986 nan 8.300 nan 0.000 0.481 99 G N -0.054 108.914 108.800 0.281 0.000 2.580 99 G HA2 0.429 4.390 3.960 0.001 0.000 0.278 99 G HA3 0.429 4.390 3.960 0.001 0.000 0.278 99 G C 0.533 175.629 174.900 0.325 0.000 1.212 99 G CA -0.232 45.002 45.100 0.224 0.000 0.939 99 G HN 0.878 nan 8.290 nan 0.000 0.513 100 A N -1.031 121.934 122.820 0.241 0.000 2.209 100 A HA 0.513 4.834 4.320 0.001 0.000 0.212 100 A C 1.508 179.246 177.584 0.257 0.000 1.158 100 A CA 1.434 53.619 52.037 0.246 0.000 0.742 100 A CB -0.979 18.111 19.000 0.149 0.000 0.790 100 A HN 2.560 nan 8.150 nan 0.000 0.472 101 G N -2.442 106.465 108.800 0.178 0.000 2.690 101 G HA2 0.080 4.041 3.960 0.001 0.000 0.686 101 G HA3 0.080 4.041 3.960 0.001 0.000 0.686 101 G C -0.462 174.414 174.900 -0.041 0.000 1.277 101 G CA -0.334 44.660 45.100 -0.176 0.000 0.799 101 G HN 0.700 nan 8.290 nan 0.000 0.613 102 T N 1.505 116.052 114.554 -0.011 0.000 2.890 102 T HA 0.496 4.847 4.350 0.001 0.000 0.295 102 T C 0.203 174.969 174.700 0.110 0.000 0.993 102 T CA -0.562 61.590 62.100 0.086 0.000 0.979 102 T CB 1.468 70.430 68.868 0.156 0.000 0.967 102 T HN 0.728 nan 8.240 nan 0.000 0.441 103 K N 3.515 123.961 120.400 0.078 0.000 2.297 103 K HA 0.468 4.788 4.320 0.001 0.000 0.286 103 K C -0.791 175.895 176.600 0.142 0.000 1.053 103 K CA -0.714 55.635 56.287 0.105 0.000 0.940 103 K CB 0.508 33.050 32.500 0.071 0.000 1.019 103 K HN 0.327 nan 8.250 nan 0.000 0.475 104 L N 4.061 125.408 121.223 0.206 0.000 2.296 104 L HA 0.368 4.709 4.340 0.001 0.000 0.286 104 L C -0.752 176.207 176.870 0.149 0.000 1.023 104 L CA 0.092 55.033 54.840 0.168 0.000 0.812 104 L CB 1.377 43.558 42.059 0.204 0.000 1.223 104 L HN 0.792 nan 8.230 nan 0.000 0.421 105 E N 4.023 124.297 120.200 0.125 0.000 2.256 105 E HA 0.429 4.780 4.350 0.001 0.000 0.267 105 E C -1.750 174.916 176.600 0.109 0.000 0.892 105 E CA -0.979 55.509 56.400 0.146 0.000 0.775 105 E CB 2.032 31.860 29.700 0.215 0.000 1.207 105 E HN 0.625 nan 8.360 nan 0.000 0.420 106 L N 3.151 124.424 121.223 0.083 0.000 2.307 106 L HA 0.404 4.744 4.340 0.001 0.000 0.282 106 L C -0.650 176.226 176.870 0.009 0.000 1.051 106 L CA -0.138 54.712 54.840 0.018 0.000 0.804 106 L CB 1.021 43.056 42.059 -0.040 0.000 1.197 106 L HN 0.462 nan 8.230 nan 0.000 0.431 107 K N 4.717 125.111 120.400 -0.011 0.000 2.143 107 K HA 0.585 4.906 4.320 0.001 0.000 0.272 107 K C -0.664 175.791 176.600 -0.241 0.000 1.001 107 K CA -0.595 55.673 56.287 -0.031 0.000 0.915 107 K CB 1.407 33.953 32.500 0.077 0.000 1.047 107 K HN 0.700 nan 8.250 nan 0.000 0.458 108 R N 0.145 120.313 120.500 -0.553 0.000 2.906 108 R HA 0.638 4.979 4.340 0.001 0.000 0.258 108 R C -1.146 175.012 176.300 -0.236 0.000 1.156 108 R CA -1.096 54.762 56.100 -0.403 0.000 0.996 108 R CB 0.560 30.581 30.300 -0.465 0.000 1.259 108 R HN 0.475 nan 8.270 nan 0.000 0.462 109 A N 0.951 123.715 122.820 -0.092 0.000 2.445 109 A HA 0.201 4.522 4.320 0.001 0.000 0.242 109 A C -0.600 177.083 177.584 0.165 0.000 1.075 109 A CA -0.186 51.877 52.037 0.043 0.000 0.777 109 A CB -0.167 18.852 19.000 0.033 0.000 1.013 109 A HN 0.634 nan 8.150 nan 0.000 0.493 110 D N 0.361 120.907 120.400 0.243 0.000 2.423 110 D HA 0.443 5.083 4.640 0.001 0.000 0.238 110 D C 0.104 176.572 176.300 0.280 0.000 1.142 110 D CA 1.473 55.675 54.000 0.335 0.000 0.884 110 D CB 0.900 41.839 40.800 0.232 0.000 1.199 110 D HN 0.762 nan 8.370 nan 0.000 0.438 111 A N 0.966 124.001 122.820 0.358 0.000 2.408 111 A HA 0.667 4.988 4.320 0.001 0.000 0.295 111 A C -0.432 177.306 177.584 0.258 0.000 1.040 111 A CA -0.700 51.493 52.037 0.260 0.000 0.707 111 A CB 1.380 20.513 19.000 0.222 0.000 1.235 111 A HN 0.549 nan 8.150 nan 0.000 0.418 112 A N 3.978 126.903 122.820 0.174 0.000 2.407 112 A HA 0.685 5.006 4.320 0.001 0.000 0.248 112 A C -2.163 175.455 177.584 0.057 0.000 1.082 112 A CA -1.110 50.986 52.037 0.098 0.000 0.785 112 A CB -0.324 18.731 19.000 0.091 0.000 1.020 112 A HN 0.603 nan 8.150 nan 0.000 0.489 113 P HA 0.206 nan 4.420 nan 0.000 0.278 113 P C -0.544 176.791 177.300 0.058 0.000 1.238 113 P CA -0.042 63.092 63.100 0.057 0.000 0.794 113 P CB 0.808 32.415 31.700 -0.156 0.000 0.955 114 T N 1.991 116.611 114.554 0.110 0.000 2.762 114 T HA 0.265 4.615 4.350 0.001 0.000 0.303 114 T C 0.146 174.907 174.700 0.102 0.000 0.977 114 T CA -0.257 61.895 62.100 0.088 0.000 0.961 114 T CB 0.000 68.924 68.868 0.093 0.000 0.944 114 T HN 0.084 nan 8.240 nan 0.000 0.481 115 V N 4.000 123.948 119.914 0.057 0.000 2.407 115 V HA 0.477 4.598 4.120 0.001 0.000 0.278 115 V C 0.235 176.355 176.094 0.043 0.000 1.037 115 V CA -0.554 61.774 62.300 0.047 0.000 0.900 115 V CB 1.385 33.191 31.823 -0.028 0.000 0.983 115 V HN 0.870 nan 8.190 nan 0.000 0.459 116 S N 5.376 121.134 115.700 0.096 0.000 2.521 116 S HA 0.695 5.166 4.470 0.001 0.000 0.295 116 S C -0.571 173.950 174.600 -0.132 0.000 1.098 116 S CA -0.427 57.763 58.200 -0.016 0.000 0.999 116 S CB 1.917 65.236 63.200 0.199 0.000 1.034 116 S HN 0.689 nan 8.310 nan 0.000 0.483 117 I N 2.739 123.090 120.570 -0.365 0.000 2.530 117 I HA 0.679 4.849 4.170 0.001 0.000 0.297 117 I C -1.916 173.885 176.117 -0.526 0.000 1.011 117 I CA -1.086 60.103 61.300 -0.186 0.000 1.107 117 I CB 0.982 39.031 38.000 0.082 0.000 1.285 117 I HN 0.551 nan 8.210 nan 0.000 0.436 118 F N 7.325 127.328 119.950 0.089 0.000 2.539 118 F HA 0.546 5.074 4.527 0.001 0.000 0.318 118 F C -2.270 173.452 175.800 -0.131 0.000 1.135 118 F CA -2.090 55.878 58.000 -0.053 0.000 0.915 118 F CB 1.570 40.527 39.000 -0.071 0.000 1.176 118 F HN 0.248 nan 8.300 nan 0.000 0.440 119 P HA 0.270 nan 4.420 nan 0.000 0.276 119 P C -2.699 174.452 177.300 -0.249 0.000 1.252 119 P CA -1.562 61.248 63.100 -0.482 0.000 0.802 119 P CB 0.399 31.530 31.700 -0.948 0.000 1.035 120 P HA -0.011 nan 4.420 nan 0.000 0.269 120 P C 0.240 177.427 177.300 -0.189 0.000 1.211 120 P CA 0.398 63.304 63.100 -0.322 0.000 0.781 120 P CB 0.104 31.472 31.700 -0.552 0.000 0.877 121 S N -0.047 115.569 115.700 -0.139 0.000 2.646 121 S HA 0.225 4.696 4.470 0.001 0.000 0.276 121 S C 1.200 175.757 174.600 -0.070 0.000 1.222 121 S CA -0.349 57.799 58.200 -0.086 0.000 1.014 121 S CB 0.873 64.031 63.200 -0.071 0.000 0.991 121 S HN 0.301 nan 8.310 nan 0.000 0.533 122 S N 1.450 117.124 115.700 -0.043 0.000 2.370 122 S HA -0.142 4.329 4.470 0.001 0.000 0.226 122 S C 1.709 176.292 174.600 -0.029 0.000 1.033 122 S CA 1.832 60.016 58.200 -0.026 0.000 1.011 122 S CB -0.672 62.519 63.200 -0.015 0.000 0.852 122 S HN 0.850 nan 8.310 nan 0.000 0.457 123 E N 1.386 121.566 120.200 -0.034 0.000 2.070 123 E HA -0.216 4.135 4.350 0.001 0.000 0.197 123 E C 2.173 178.749 176.600 -0.039 0.000 1.004 123 E CA 1.357 57.738 56.400 -0.032 0.000 0.805 123 E CB -0.288 29.393 29.700 -0.033 0.000 0.744 123 E HN 0.604 nan 8.360 nan 0.000 0.451 124 Q N 0.244 120.010 119.800 -0.056 0.000 2.119 124 Q HA -0.124 4.216 4.340 0.001 0.000 0.201 124 Q C 2.138 178.101 176.000 -0.061 0.000 0.972 124 Q CA 0.917 56.680 55.803 -0.066 0.000 0.847 124 Q CB -0.057 28.625 28.738 -0.094 0.000 0.903 124 Q HN 0.305 nan 8.270 nan 0.000 0.433 125 L N 0.550 121.736 121.223 -0.061 0.000 2.042 125 L HA -0.156 4.185 4.340 0.001 0.000 0.210 125 L C 2.454 179.316 176.870 -0.012 0.000 1.076 125 L CA 1.736 56.555 54.840 -0.035 0.000 0.749 125 L CB -0.637 41.414 42.059 -0.014 0.000 0.893 125 L HN 0.422 nan 8.230 nan 0.000 0.432 126 T N -4.217 110.329 114.554 -0.013 0.000 3.308 126 T HA -0.019 4.332 4.350 0.001 0.000 0.255 126 T C 1.280 175.973 174.700 -0.010 0.000 1.162 126 T CA 0.643 62.739 62.100 -0.007 0.000 1.031 126 T CB -0.247 68.617 68.868 -0.006 0.000 0.973 126 T HN 0.396 nan 8.240 nan 0.000 0.544 127 S N -0.995 114.695 115.700 -0.017 0.000 2.629 127 S HA 0.548 5.018 4.470 0.001 0.000 0.236 127 S C 1.671 176.262 174.600 -0.016 0.000 1.010 127 S CA 0.152 58.341 58.200 -0.018 0.000 0.981 127 S CB -0.018 63.167 63.200 -0.025 0.000 0.919 127 S HN 1.067 nan 8.310 nan 0.000 0.514 128 G N 0.062 108.855 108.800 -0.012 0.000 2.175 128 G HA2 -0.041 3.920 3.960 0.001 0.000 0.244 128 G HA3 -0.041 3.920 3.960 0.001 0.000 0.244 128 G C 0.369 175.261 174.900 -0.014 0.000 0.982 128 G CA -0.195 44.901 45.100 -0.006 0.000 0.641 128 G HN 1.208 nan 8.290 nan 0.000 0.527 129 G N -1.003 107.776 108.800 -0.034 0.000 2.511 129 G HA2 0.890 4.851 3.960 0.001 0.000 0.318 129 G HA3 0.890 4.851 3.960 0.001 0.000 0.318 129 G C -0.474 174.365 174.900 -0.100 0.000 1.210 129 G CA -0.109 44.957 45.100 -0.056 0.000 0.969 129 G HN 1.669 nan 8.290 nan 0.000 0.484 130 A N 0.436 123.170 122.820 -0.145 0.000 2.530 130 A HA 0.694 5.015 4.320 0.001 0.000 0.279 130 A C -0.409 176.987 177.584 -0.313 0.000 1.109 130 A CA -0.424 51.440 52.037 -0.289 0.000 0.763 130 A CB 1.147 19.944 19.000 -0.338 0.000 1.257 130 A HN 0.695 nan 8.150 nan 0.000 0.424 131 S N 0.993 116.509 115.700 -0.306 0.000 2.449 131 S HA 0.597 5.068 4.470 0.001 0.000 0.310 131 S C -0.164 174.260 174.600 -0.293 0.000 1.096 131 S CA -0.469 57.568 58.200 -0.273 0.000 1.095 131 S CB 1.462 64.547 63.200 -0.190 0.000 1.007 131 S HN 0.633 nan 8.310 nan 0.000 0.474 132 V N 4.068 123.791 119.914 -0.318 0.000 2.435 132 V HA 0.524 4.644 4.120 0.001 0.000 0.290 132 V C -0.189 175.862 176.094 -0.071 0.000 1.030 132 V CA -0.605 61.587 62.300 -0.180 0.000 0.881 132 V CB 1.484 33.166 31.823 -0.235 0.000 0.983 132 V HN 0.644 nan 8.190 nan 0.000 0.445 133 V N 3.606 123.599 119.914 0.131 0.000 2.628 133 V HA 0.523 4.644 4.120 0.001 0.000 0.306 133 V C -0.383 175.847 176.094 0.227 0.000 1.045 133 V CA -0.495 61.867 62.300 0.104 0.000 0.905 133 V CB 1.968 33.682 31.823 -0.182 0.000 0.997 133 V HN 1.007 nan 8.190 nan 0.000 0.436 134 c N 5.525 124.186 118.600 0.101 0.000 2.431 134 c HA 0.757 5.328 4.570 0.001 0.000 0.321 134 c C -1.034 172.995 174.090 -0.101 0.000 1.202 134 c CA -0.632 55.697 56.329 0.001 0.000 1.398 134 c CB 0.104 42.539 42.510 -0.126 0.000 2.047 134 c HN 0.672 nan 8.230 nan 0.000 0.465 135 F N 5.455 125.528 119.950 0.205 0.000 2.443 135 F HA 0.741 5.269 4.527 0.001 0.000 0.335 135 F C -0.106 175.758 175.800 0.106 0.000 1.104 135 F CA -1.035 57.059 58.000 0.156 0.000 1.013 135 F CB 1.526 40.648 39.000 0.202 0.000 1.136 135 F HN 0.272 nan 8.300 nan 0.000 0.470 136 L N 4.534 125.954 121.223 0.328 0.000 2.454 136 L HA 0.407 4.747 4.340 0.001 0.000 0.258 136 L C -0.701 176.413 176.870 0.408 0.000 1.025 136 L CA -0.382 54.602 54.840 0.239 0.000 0.901 136 L CB 0.557 42.657 42.059 0.068 0.000 1.210 136 L HN 0.421 nan 8.230 nan 0.000 0.457 137 N N 1.532 120.417 118.700 0.308 0.000 2.466 137 N HA 0.355 5.095 4.740 0.001 0.000 0.294 137 N C -0.117 175.520 175.510 0.211 0.000 1.129 137 N CA -0.813 52.376 53.050 0.232 0.000 0.931 137 N CB 1.039 39.587 38.487 0.103 0.000 1.193 137 N HN 0.367 nan 8.380 nan 0.000 0.500 138 N N -0.413 118.327 118.700 0.066 0.000 2.688 138 N HA -0.213 4.527 4.740 0.001 0.000 0.258 138 N C -1.262 174.313 175.510 0.107 0.000 1.016 138 N CA 0.680 53.741 53.050 0.018 0.000 0.747 138 N CB -1.533 36.974 38.487 0.032 0.000 0.895 138 N HN 0.479 nan 8.380 nan 0.000 0.543 139 F N -2.109 117.905 119.950 0.106 0.000 2.575 139 F HA 0.853 5.380 4.527 0.001 0.000 0.330 139 F C -0.238 175.736 175.800 0.291 0.000 1.056 139 F CA -1.439 56.602 58.000 0.069 0.000 0.964 139 F CB 1.329 40.202 39.000 -0.212 0.000 1.258 139 F HN 0.013 nan 8.300 nan 0.000 0.484 140 Y N 1.684 122.250 120.300 0.443 0.000 2.474 140 Y HA 0.442 4.993 4.550 0.001 0.000 0.326 140 Y C -2.912 173.289 175.900 0.502 0.000 1.160 140 Y CA -2.243 56.120 58.100 0.439 0.000 1.056 140 Y CB 2.312 40.933 38.460 0.267 0.000 1.330 140 Y HN 0.526 nan 8.280 nan 0.000 0.447 141 P HA 0.068 nan 4.420 nan 0.000 0.274 141 P C -0.313 176.909 177.300 -0.130 0.000 1.260 141 P CA -0.011 62.556 63.100 -0.889 0.000 0.793 141 P CB 0.950 32.270 31.700 -0.632 0.000 1.048 142 K N -0.561 119.587 120.400 -0.420 0.000 2.283 142 K HA -0.023 4.298 4.320 0.001 0.000 0.202 142 K C -0.011 176.620 176.600 0.051 0.000 1.048 142 K CA 0.765 56.838 56.287 -0.357 0.000 0.948 142 K CB -0.484 31.305 32.500 -1.185 0.000 0.742 142 K HN 0.306 nan 8.250 nan 0.000 0.458 143 D N 1.954 122.327 120.400 -0.045 0.000 2.434 143 D HA 0.137 4.777 4.640 0.001 0.000 0.252 143 D C -0.233 176.116 176.300 0.080 0.000 1.185 143 D CA 0.602 54.587 54.000 -0.025 0.000 0.886 143 D CB 0.958 41.699 40.800 -0.098 0.000 1.148 143 D HN 0.261 nan 8.370 nan 0.000 0.483 144 I N 1.722 122.333 120.570 0.068 0.000 2.908 144 I HA 0.208 4.378 4.170 0.001 0.000 0.300 144 I C -1.751 174.389 176.117 0.038 0.000 1.385 144 I CA -0.713 60.601 61.300 0.023 0.000 1.004 144 I CB 2.552 40.423 38.000 -0.214 0.000 1.309 144 I HN 0.087 nan 8.210 nan 0.000 0.449 145 N N 3.890 122.588 118.700 -0.003 0.000 2.346 145 N HA 0.656 5.397 4.740 0.001 0.000 0.289 145 N C -1.735 173.758 175.510 -0.028 0.000 1.027 145 N CA -0.313 52.748 53.050 0.017 0.000 0.864 145 N CB 2.468 40.958 38.487 0.006 0.000 1.370 145 N HN 0.245 nan 8.380 nan 0.000 0.481 146 V N 2.538 122.445 119.914 -0.012 0.000 2.459 146 V HA 0.507 4.627 4.120 0.001 0.000 0.295 146 V C -0.202 175.839 176.094 -0.088 0.000 1.029 146 V CA -0.680 61.558 62.300 -0.102 0.000 0.874 146 V CB 1.541 33.286 31.823 -0.129 0.000 0.985 146 V HN 0.553 nan 8.190 nan 0.000 0.438 147 K N 3.527 123.828 120.400 -0.164 0.000 2.471 147 K HA 0.435 4.756 4.320 0.001 0.000 0.252 147 K C -1.785 174.728 176.600 -0.146 0.000 0.938 147 K CA -0.561 55.678 56.287 -0.081 0.000 0.796 147 K CB 1.481 33.955 32.500 -0.043 0.000 1.161 147 K HN 0.628 nan 8.250 nan 0.000 0.425 148 W N 3.369 124.661 121.300 -0.013 0.000 2.365 148 W HA 0.388 5.049 4.660 0.001 0.000 0.316 148 W C -0.107 176.388 176.519 -0.040 0.000 1.164 148 W CA -0.449 56.886 57.345 -0.017 0.000 1.204 148 W CB 1.318 30.780 29.460 0.003 0.000 1.213 148 W HN 0.233 nan 8.180 nan 0.000 0.539 149 K N 4.025 124.543 120.400 0.197 0.000 2.507 149 K HA 0.489 4.809 4.320 0.001 0.000 0.252 149 K C -1.055 175.524 176.600 -0.036 0.000 0.943 149 K CA -0.725 55.587 56.287 0.043 0.000 0.808 149 K CB 1.778 34.265 32.500 -0.022 0.000 1.142 149 K HN 0.350 nan 8.250 nan 0.000 0.426 150 I N 3.280 123.757 120.570 -0.156 0.000 2.359 150 I HA 0.110 4.280 4.170 0.001 0.000 0.284 150 I C -0.578 175.293 176.117 -0.410 0.000 1.018 150 I CA -0.401 60.652 61.300 -0.412 0.000 1.173 150 I CB 1.224 38.934 38.000 -0.483 0.000 1.326 150 I HN 0.664 nan 8.210 nan 0.000 0.462 151 D N 5.563 125.746 120.400 -0.361 0.000 2.699 151 D HA -0.181 4.459 4.640 0.001 0.000 0.239 151 D C 1.202 177.415 176.300 -0.146 0.000 1.136 151 D CA 1.609 55.482 54.000 -0.213 0.000 0.668 151 D CB -0.890 39.826 40.800 -0.141 0.000 1.060 151 D HN 1.102 nan 8.370 nan 0.000 0.429 152 G N -0.814 107.908 108.800 -0.130 0.000 2.257 152 G HA2 -0.348 3.613 3.960 0.001 0.000 0.267 152 G HA3 -0.348 3.613 3.960 0.001 0.000 0.267 152 G C 0.416 175.271 174.900 -0.076 0.000 0.984 152 G CA 0.842 45.890 45.100 -0.086 0.000 0.626 152 G HN 1.009 nan 8.290 nan 0.000 0.540 153 S N 0.443 116.082 115.700 -0.102 0.000 2.452 153 S HA 0.484 4.955 4.470 0.001 0.000 0.284 153 S C 0.292 174.856 174.600 -0.060 0.000 1.171 153 S CA 0.151 58.302 58.200 -0.081 0.000 1.064 153 S CB 1.059 64.198 63.200 -0.103 0.000 0.967 153 S HN 0.505 nan 8.310 nan 0.000 0.484 154 E N 3.029 123.215 120.200 -0.023 0.000 2.415 154 E HA 0.080 4.431 4.350 0.001 0.000 0.263 154 E C -0.198 176.414 176.600 0.021 0.000 0.995 154 E CA -0.219 56.188 56.400 0.013 0.000 0.915 154 E CB 0.458 30.169 29.700 0.018 0.000 0.951 154 E HN 0.438 nan 8.360 nan 0.000 0.449 155 R N 2.985 123.523 120.500 0.064 0.000 2.437 155 R HA 0.164 4.504 4.340 0.001 0.000 0.310 155 R C -0.486 175.865 176.300 0.086 0.000 0.955 155 R CA -0.197 55.933 56.100 0.050 0.000 0.851 155 R CB 1.102 31.420 30.300 0.030 0.000 1.161 155 R HN 0.593 nan 8.270 nan 0.000 0.446 156 Q N 1.280 121.112 119.800 0.053 0.000 2.431 156 Q HA 0.336 4.677 4.340 0.001 0.000 0.244 156 Q C -0.289 175.734 176.000 0.037 0.000 0.880 156 Q CA 0.212 56.054 55.803 0.066 0.000 0.954 156 Q CB 0.326 29.098 28.738 0.057 0.000 1.105 156 Q HN 0.523 nan 8.270 nan 0.000 0.558 157 N N 1.094 119.803 118.700 0.014 0.000 2.513 157 N HA 0.286 5.027 4.740 0.001 0.000 0.268 157 N C 0.645 176.137 175.510 -0.031 0.000 1.180 157 N CA 1.164 54.214 53.050 -0.000 0.000 0.948 157 N CB 1.026 39.514 38.487 0.002 0.000 1.083 157 N HN 0.443 nan 8.380 nan 0.000 0.455 158 G N 0.183 108.963 108.800 -0.033 0.000 2.143 158 G HA2 -0.241 3.719 3.960 0.001 0.000 0.248 158 G HA3 -0.241 3.719 3.960 0.001 0.000 0.248 158 G C -0.313 174.523 174.900 -0.105 0.000 0.991 158 G CA -0.099 44.961 45.100 -0.066 0.000 0.689 158 G HN 0.457 nan 8.290 nan 0.000 0.522 159 V N 1.380 121.257 119.914 -0.062 0.000 2.347 159 V HA 0.648 4.769 4.120 0.001 0.000 0.280 159 V C 0.476 176.574 176.094 0.006 0.000 1.021 159 V CA -0.561 61.710 62.300 -0.048 0.000 0.847 159 V CB 1.586 33.438 31.823 0.049 0.000 0.990 159 V HN 0.304 nan 8.190 nan 0.000 0.444 160 L N 5.730 126.946 121.223 -0.011 0.000 2.325 160 L HA 0.615 4.956 4.340 0.001 0.000 0.281 160 L C -0.332 176.513 176.870 -0.043 0.000 1.004 160 L CA -0.466 54.370 54.840 -0.008 0.000 0.823 160 L CB 1.755 43.802 42.059 -0.019 0.000 1.236 160 L HN 0.566 nan 8.230 nan 0.000 0.415 161 N N 1.471 120.106 118.700 -0.107 0.000 2.384 161 N HA 0.528 5.269 4.740 0.001 0.000 0.301 161 N C -1.042 174.137 175.510 -0.551 0.000 1.133 161 N CA -0.414 52.402 53.050 -0.390 0.000 0.853 161 N CB 2.378 40.513 38.487 -0.587 0.000 1.241 161 N HN 0.426 nan 8.380 nan 0.000 0.502 162 S N 0.454 115.731 115.700 -0.706 0.000 2.540 162 S HA 0.626 5.097 4.470 0.001 0.000 0.275 162 S C -1.833 172.510 174.600 -0.429 0.000 1.123 162 S CA -0.734 57.243 58.200 -0.372 0.000 0.907 162 S CB 0.819 63.971 63.200 -0.081 0.000 1.081 162 S HN 0.423 nan 8.310 nan 0.000 0.476 163 W N 2.831 124.212 121.300 0.134 0.000 2.736 163 W HA 0.389 5.050 4.660 0.002 0.000 0.335 163 W C 0.314 176.909 176.519 0.126 0.000 1.059 163 W CA -0.785 56.651 57.345 0.151 0.000 1.226 163 W CB 1.672 31.221 29.460 0.149 0.000 1.416 163 W HN 0.775 nan 8.180 nan 0.000 0.505 164 T N -1.456 113.292 114.554 0.324 0.000 2.881 164 T HA 0.262 4.612 4.350 0.001 0.000 0.278 164 T C -0.002 174.831 174.700 0.221 0.000 0.982 164 T CA -0.609 61.610 62.100 0.199 0.000 0.989 164 T CB 1.829 70.755 68.868 0.097 0.000 1.058 164 T HN 0.180 nan 8.240 nan 0.000 0.529 165 D N 0.525 121.002 120.400 0.128 0.000 2.377 165 D HA 0.102 4.743 4.640 0.001 0.000 0.245 165 D C 0.312 176.586 176.300 -0.044 0.000 1.196 165 D CA -0.212 53.851 54.000 0.106 0.000 0.962 165 D CB 0.727 41.565 40.800 0.062 0.000 1.127 165 D HN 0.672 nan 8.370 nan 0.000 0.471 166 Q N 1.069 120.761 119.800 -0.180 0.000 2.263 166 Q HA -0.066 4.275 4.340 0.001 0.000 0.289 166 Q C -0.648 175.166 176.000 -0.310 0.000 1.061 166 Q CA -0.015 55.427 55.803 -0.602 0.000 0.927 166 Q CB 0.446 28.873 28.738 -0.520 0.000 1.154 166 Q HN 0.264 nan 8.270 nan 0.000 0.378 167 D N 1.546 121.753 120.400 -0.322 0.000 2.487 167 D HA -0.073 4.568 4.640 0.001 0.000 0.243 167 D C 0.899 177.118 176.300 -0.134 0.000 1.154 167 D CA 0.726 54.618 54.000 -0.179 0.000 0.876 167 D CB 0.833 41.538 40.800 -0.159 0.000 1.161 167 D HN 0.601 nan 8.370 nan 0.000 0.478 168 S N 3.131 118.780 115.700 -0.085 0.000 2.474 168 S HA -0.132 4.339 4.470 0.001 0.000 0.235 168 S C 1.272 175.841 174.600 -0.051 0.000 0.997 168 S CA 0.759 58.926 58.200 -0.055 0.000 0.949 168 S CB 0.027 63.208 63.200 -0.033 0.000 0.766 168 S HN 0.504 nan 8.310 nan 0.000 0.517 169 K N 1.021 121.384 120.400 -0.061 0.000 2.267 169 K HA 0.073 4.394 4.320 0.001 0.000 0.213 169 K C 1.213 177.775 176.600 -0.064 0.000 1.060 169 K CA 0.974 57.230 56.287 -0.052 0.000 0.935 169 K CB -0.125 32.350 32.500 -0.042 0.000 1.096 169 K HN 0.482 nan 8.250 nan 0.000 0.468 170 D N -0.131 120.223 120.400 -0.076 0.000 2.349 170 D HA 0.039 4.680 4.640 0.001 0.000 0.214 170 D C -0.143 176.085 176.300 -0.120 0.000 1.063 170 D CA 0.094 54.045 54.000 -0.081 0.000 0.847 170 D CB 0.409 41.172 40.800 -0.060 0.000 0.933 170 D HN -0.059 nan 8.370 nan 0.000 0.513 171 S N -0.860 114.750 115.700 -0.150 0.000 3.402 171 S HA -0.209 4.262 4.470 0.001 0.000 0.329 171 S C 0.708 175.157 174.600 -0.251 0.000 1.194 171 S CA 1.134 59.207 58.200 -0.212 0.000 0.951 171 S CB -2.562 60.520 63.200 -0.197 0.000 0.975 171 S HN 0.854 nan 8.310 nan 0.000 0.574 172 T N -1.669 112.759 114.554 -0.211 0.000 2.880 172 T HA 0.745 5.096 4.350 0.001 0.000 0.279 172 T C -0.264 174.205 174.700 -0.385 0.000 0.990 172 T CA -0.546 61.481 62.100 -0.122 0.000 0.938 172 T CB 0.828 69.665 68.868 -0.051 0.000 1.206 172 T HN 0.178 nan 8.240 nan 0.000 0.573 173 Y N -1.241 118.849 120.300 -0.350 0.000 2.576 173 Y HA 0.675 5.226 4.550 0.001 0.000 0.346 173 Y C 0.244 175.637 175.900 -0.844 0.000 1.018 173 Y CA -0.908 56.888 58.100 -0.507 0.000 1.050 173 Y CB 2.715 40.869 38.460 -0.509 0.000 1.280 173 Y HN 0.795 nan 8.280 nan 0.000 0.474 174 S N 2.200 117.775 115.700 -0.208 0.000 2.627 174 S HA 0.758 5.228 4.470 0.001 0.000 0.283 174 S C -1.423 173.351 174.600 0.290 0.000 1.127 174 S CA -0.897 57.319 58.200 0.026 0.000 0.863 174 S CB 2.115 65.340 63.200 0.041 0.000 1.121 174 S HN 0.648 nan 8.310 nan 0.000 0.479 175 M N 1.736 121.570 119.600 0.390 0.000 2.470 175 M HA 0.593 5.073 4.480 0.001 0.000 0.285 175 M C -1.688 174.706 176.300 0.157 0.000 1.213 175 M CA -0.309 55.107 55.300 0.194 0.000 0.901 175 M CB 2.096 34.829 32.600 0.221 0.000 1.718 175 M HN 0.606 nan 8.290 nan 0.000 0.469 176 S N 1.981 117.688 115.700 0.011 0.000 2.519 176 S HA 0.678 5.148 4.470 0.001 0.000 0.309 176 S C -1.419 173.146 174.600 -0.058 0.000 1.100 176 S CA -0.417 57.849 58.200 0.110 0.000 1.059 176 S CB 1.610 64.934 63.200 0.206 0.000 1.008 176 S HN 0.699 nan 8.310 nan 0.000 0.478 177 S N 3.459 119.168 115.700 0.015 0.000 2.659 177 S HA 0.619 5.090 4.470 0.001 0.000 0.312 177 S C -1.024 173.730 174.600 0.257 0.000 1.114 177 S CA -0.406 57.873 58.200 0.132 0.000 1.063 177 S CB 0.956 64.283 63.200 0.212 0.000 0.996 177 S HN 0.731 nan 8.310 nan 0.000 0.478 178 T N 5.320 119.934 114.554 0.100 0.000 2.786 178 T HA 0.429 4.780 4.350 0.001 0.000 0.283 178 T C -0.869 173.699 174.700 -0.221 0.000 0.992 178 T CA -0.410 61.665 62.100 -0.043 0.000 0.954 178 T CB 0.981 69.801 68.868 -0.081 0.000 0.934 178 T HN 0.527 nan 8.240 nan 0.000 0.440 179 L N 4.396 125.290 121.223 -0.549 0.000 2.262 179 L HA 0.580 4.920 4.340 0.001 0.000 0.288 179 L C -0.288 176.326 176.870 -0.426 0.000 1.035 179 L CA 0.190 54.606 54.840 -0.706 0.000 0.820 179 L CB 0.672 41.878 42.059 -1.422 0.000 1.204 179 L HN 0.536 nan 8.230 nan 0.000 0.424 180 T N 7.026 121.419 114.554 -0.268 0.000 2.823 180 T HA 0.777 5.127 4.350 0.001 0.000 0.279 180 T C -0.386 174.235 174.700 -0.131 0.000 0.998 180 T CA -0.395 61.592 62.100 -0.188 0.000 0.994 180 T CB 1.062 69.851 68.868 -0.133 0.000 0.960 180 T HN 0.645 nan 8.240 nan 0.000 0.448 181 L N -0.239 120.921 121.223 -0.104 0.000 2.630 181 L HA 0.820 5.161 4.340 0.001 0.000 0.258 181 L C 0.183 177.041 176.870 -0.019 0.000 1.072 181 L CA -1.532 53.287 54.840 -0.035 0.000 0.885 181 L CB 1.295 43.367 42.059 0.021 0.000 1.502 181 L HN 0.592 nan 8.230 nan 0.000 0.406 182 T N -2.990 111.576 114.554 0.021 0.000 2.828 182 T HA 0.184 4.535 4.350 0.001 0.000 0.290 182 T C 0.804 175.544 174.700 0.067 0.000 1.019 182 T CA 0.019 62.134 62.100 0.026 0.000 1.031 182 T CB 1.403 70.290 68.868 0.032 0.000 1.001 182 T HN 0.907 nan 8.240 nan 0.000 0.531 183 K N 0.401 120.836 120.400 0.058 0.000 2.097 183 K HA -0.173 4.148 4.320 0.001 0.000 0.206 183 K C 1.439 178.124 176.600 0.141 0.000 1.049 183 K CA 1.721 58.073 56.287 0.109 0.000 0.933 183 K CB -0.305 32.235 32.500 0.067 0.000 0.717 183 K HN 0.637 nan 8.250 nan 0.000 0.442 184 D N 0.786 121.240 120.400 0.088 0.000 2.104 184 D HA -0.209 4.432 4.640 0.001 0.000 0.194 184 D C 1.827 178.179 176.300 0.088 0.000 0.994 184 D CA 1.356 55.398 54.000 0.070 0.000 0.830 184 D CB -0.098 40.727 40.800 0.043 0.000 0.959 184 D HN 0.478 nan 8.370 nan 0.000 0.452 185 E N -0.473 119.797 120.200 0.118 0.000 2.106 185 E HA -0.212 4.139 4.350 0.001 0.000 0.192 185 E C 2.110 178.868 176.600 0.264 0.000 0.984 185 E CA 0.473 56.969 56.400 0.161 0.000 0.806 185 E CB -0.181 29.616 29.700 0.162 0.000 0.750 185 E HN 0.243 nan 8.360 nan 0.000 0.458 186 Y N 1.621 122.005 120.300 0.140 0.000 2.256 186 Y HA -0.157 4.394 4.550 0.001 0.000 0.288 186 Y C 1.510 177.547 175.900 0.229 0.000 1.155 186 Y CA 1.937 60.148 58.100 0.186 0.000 1.203 186 Y CB 0.033 38.502 38.460 0.015 0.000 0.980 186 Y HN 0.094 nan 8.280 nan 0.000 0.530 187 E N -0.136 120.087 120.200 0.038 0.000 2.371 187 E HA -0.086 4.265 4.350 0.001 0.000 0.194 187 E C 1.582 178.139 176.600 -0.072 0.000 1.012 187 E CA 0.541 56.900 56.400 -0.069 0.000 0.860 187 E CB -0.030 29.671 29.700 0.003 0.000 0.811 187 E HN 0.583 nan 8.360 nan 0.000 0.502 188 R N 0.303 120.757 120.500 -0.076 0.000 2.391 188 R HA 0.131 4.472 4.340 0.001 0.000 0.249 188 R C 0.043 176.060 176.300 -0.472 0.000 0.957 188 R CA 0.187 56.151 56.100 -0.227 0.000 1.093 188 R CB 0.108 30.262 30.300 -0.244 0.000 1.156 188 R HN 0.030 nan 8.270 nan 0.000 0.526 189 H N -0.611 118.433 119.070 -0.045 0.000 2.961 189 H HA 0.174 4.730 4.556 0.001 0.000 0.371 189 H C -0.625 174.626 175.328 -0.129 0.000 1.190 189 H CA -0.908 55.069 56.048 -0.119 0.000 1.138 189 H CB 2.299 31.943 29.762 -0.196 0.000 1.816 189 H HN -0.008 nan 8.280 nan 0.000 0.551 190 N N -0.017 118.657 118.700 -0.044 0.000 2.607 190 N HA -0.055 4.686 4.740 0.001 0.000 0.207 190 N C 0.054 175.503 175.510 -0.100 0.000 1.040 190 N CA 0.298 53.328 53.050 -0.033 0.000 0.947 190 N CB 0.583 39.057 38.487 -0.021 0.000 1.293 190 N HN 0.305 nan 8.380 nan 0.000 0.446 191 S N -0.319 115.237 115.700 -0.241 0.000 2.499 191 S HA 0.304 4.775 4.470 0.001 0.000 0.275 191 S C -1.518 172.744 174.600 -0.565 0.000 1.257 191 S CA -0.352 57.680 58.200 -0.280 0.000 1.050 191 S CB -0.223 62.867 63.200 -0.183 0.000 0.937 191 S HN 0.256 nan 8.310 nan 0.000 0.490 192 Y N 2.696 122.774 120.300 -0.370 0.000 2.338 192 Y HA 0.405 4.956 4.550 0.001 0.000 0.333 192 Y C 0.526 176.247 175.900 -0.298 0.000 0.968 192 Y CA -0.616 57.276 58.100 -0.347 0.000 1.123 192 Y CB 2.194 40.298 38.460 -0.593 0.000 1.165 192 Y HN 0.487 nan 8.280 nan 0.000 0.452 193 T N 2.377 116.952 114.554 0.035 0.000 2.893 193 T HA 0.361 4.712 4.350 0.001 0.000 0.291 193 T C -1.359 173.275 174.700 -0.110 0.000 1.028 193 T CA -0.587 61.493 62.100 -0.034 0.000 0.995 193 T CB 1.490 70.312 68.868 -0.077 0.000 1.051 193 T HN 0.695 nan 8.240 nan 0.000 0.470 194 c N 3.020 121.434 118.600 -0.310 0.000 2.298 194 c HA 0.603 5.174 4.570 0.001 0.000 0.323 194 c C -0.173 173.684 174.090 -0.388 0.000 1.284 194 c CA -0.426 55.500 56.329 -0.671 0.000 1.577 194 c CB -0.560 41.516 42.510 -0.723 0.000 2.249 194 c HN 0.960 nan 8.230 nan 0.000 0.497 195 E N 3.500 123.481 120.200 -0.366 0.000 2.165 195 E HA 0.628 4.978 4.350 0.001 0.000 0.266 195 E C -0.748 175.731 176.600 -0.202 0.000 0.889 195 E CA -0.212 56.057 56.400 -0.219 0.000 0.756 195 E CB 1.686 31.296 29.700 -0.151 0.000 1.131 195 E HN 0.866 nan 8.360 nan 0.000 0.411 196 A N 3.298 126.021 122.820 -0.161 0.000 2.287 196 A HA 0.441 4.761 4.320 0.001 0.000 0.317 196 A C -0.365 177.166 177.584 -0.089 0.000 1.220 196 A CA -0.543 51.408 52.037 -0.145 0.000 0.835 196 A CB 1.317 20.213 19.000 -0.174 0.000 1.180 196 A HN 0.491 nan 8.150 nan 0.000 0.500 197 T N 3.615 118.128 114.554 -0.068 0.000 2.753 197 T HA 0.436 4.786 4.350 0.001 0.000 0.297 197 T C -0.576 174.129 174.700 0.009 0.000 0.981 197 T CA 0.145 62.225 62.100 -0.032 0.000 0.956 197 T CB -0.217 68.629 68.868 -0.036 0.000 0.936 197 T HN 0.681 nan 8.240 nan 0.000 0.463 198 H N 2.101 121.110 119.070 -0.102 0.000 2.930 198 H HA 0.286 4.843 4.556 0.001 0.000 0.371 198 H C 0.785 176.081 175.328 -0.053 0.000 1.169 198 H CA -0.690 55.297 56.048 -0.102 0.000 1.157 198 H CB 1.822 31.498 29.762 -0.143 0.000 1.789 198 H HN 0.546 nan 8.280 nan 0.000 0.547 199 K N 1.370 121.434 120.400 -0.561 0.000 2.228 199 K HA -0.137 4.184 4.320 0.001 0.000 0.205 199 K C 1.162 177.670 176.600 -0.154 0.000 1.045 199 K CA 2.148 58.233 56.287 -0.338 0.000 0.931 199 K CB -0.009 32.257 32.500 -0.390 0.000 0.727 199 K HN 0.634 nan 8.250 nan 0.000 0.458 200 T N -2.154 112.378 114.554 -0.037 0.000 3.163 200 T HA 0.033 4.384 4.350 0.001 0.000 0.260 200 T C 0.592 175.346 174.700 0.089 0.000 1.156 200 T CA 0.076 62.253 62.100 0.128 0.000 1.072 200 T CB 0.143 69.197 68.868 0.310 0.000 0.937 200 T HN 0.059 nan 8.240 nan 0.000 0.528 201 S N 0.135 115.866 115.700 0.052 0.000 2.536 201 S HA 0.465 4.936 4.470 0.001 0.000 0.271 201 S C 1.101 175.704 174.600 0.005 0.000 1.134 201 S CA -0.112 58.107 58.200 0.032 0.000 0.897 201 S CB 1.720 64.942 63.200 0.038 0.000 1.094 201 S HN 0.382 nan 8.310 nan 0.000 0.473 202 T N 1.003 115.558 114.554 0.001 0.000 2.701 202 T HA 0.060 4.411 4.350 0.001 0.000 0.263 202 T C 1.015 175.708 174.700 -0.011 0.000 1.040 202 T CA 1.196 63.291 62.100 -0.008 0.000 1.147 202 T CB -0.696 68.169 68.868 -0.005 0.000 0.865 202 T HN 0.869 nan 8.240 nan 0.000 0.426 203 S N 3.055 118.750 115.700 -0.009 0.000 2.541 203 S HA 0.558 5.028 4.470 0.001 0.000 0.283 203 S C -2.832 171.757 174.600 -0.017 0.000 1.196 203 S CA -1.769 56.422 58.200 -0.015 0.000 1.062 203 S CB 1.259 64.451 63.200 -0.014 0.000 1.009 203 S HN 0.306 nan 8.310 nan 0.000 0.502 204 P HA 0.147 nan 4.420 nan 0.000 0.265 204 P C -0.347 176.928 177.300 -0.041 0.000 1.193 204 P CA -0.216 62.862 63.100 -0.036 0.000 0.765 204 P CB 0.315 31.986 31.700 -0.048 0.000 0.823 205 I N 2.784 123.327 120.570 -0.045 0.000 2.598 205 I HA 0.034 4.205 4.170 0.001 0.000 0.284 205 I C 0.559 176.632 176.117 -0.073 0.000 1.140 205 I CA -0.010 61.261 61.300 -0.049 0.000 1.420 205 I CB 0.496 38.467 38.000 -0.049 0.000 1.387 205 I HN 0.071 nan 8.210 nan 0.000 0.553 206 V N 6.849 126.725 119.914 -0.063 0.000 2.513 206 V HA 0.490 4.610 4.120 0.001 0.000 0.299 206 V C -0.165 175.888 176.094 -0.069 0.000 1.035 206 V CA -0.676 61.578 62.300 -0.077 0.000 0.889 206 V CB 1.931 33.717 31.823 -0.062 0.000 0.988 206 V HN 0.562 nan 8.190 nan 0.000 0.440 207 K N 2.331 122.678 120.400 -0.089 0.000 2.513 207 K HA 0.820 5.140 4.320 0.001 0.000 0.251 207 K C -0.758 175.814 176.600 -0.046 0.000 0.939 207 K CA -0.218 56.032 56.287 -0.061 0.000 0.793 207 K CB 2.253 34.708 32.500 -0.076 0.000 1.241 207 K HN 1.028 nan 8.250 nan 0.000 0.431 208 S N 0.974 116.680 115.700 0.010 0.000 2.661 208 S HA 0.839 5.310 4.470 0.001 0.000 0.268 208 S C -1.482 173.199 174.600 0.136 0.000 1.162 208 S CA -1.039 57.165 58.200 0.007 0.000 0.817 208 S CB 0.859 64.018 63.200 -0.068 0.000 1.141 208 S HN 0.571 nan 8.310 nan 0.000 0.477 209 F N -1.146 118.869 119.950 0.109 0.000 2.693 209 F HA 0.736 5.264 4.527 0.001 0.000 0.309 209 F C -1.725 174.165 175.800 0.149 0.000 1.129 209 F CA -1.010 57.052 58.000 0.102 0.000 0.948 209 F CB 0.994 40.051 39.000 0.096 0.000 1.315 209 F HN 0.535 nan 8.300 nan 0.000 0.447 210 N N 2.165 121.064 118.700 0.330 0.000 2.417 210 N HA 0.291 5.031 4.740 0.001 0.000 0.274 210 N C 0.620 176.339 175.510 0.349 0.000 0.987 210 N CA -0.644 52.542 53.050 0.227 0.000 0.912 210 N CB 2.407 40.961 38.487 0.112 0.000 1.177 210 N HN 0.874 nan 8.380 nan 0.000 0.490 211 R N 2.190 122.910 120.500 0.367 0.000 2.139 211 R HA -0.190 4.150 4.340 0.001 0.000 0.243 211 R C 0.901 177.289 176.300 0.146 0.000 1.145 211 R CA 1.900 58.169 56.100 0.282 0.000 0.976 211 R CB 0.019 30.384 30.300 0.108 0.000 0.866 211 R HN 0.585 nan 8.270 nan 0.000 0.449 212 N N 0.032 118.795 118.700 0.105 0.000 2.501 212 N HA -0.047 4.693 4.740 0.001 0.000 0.195 212 N C -0.505 175.047 175.510 0.070 0.000 1.213 212 N CA 0.390 53.479 53.050 0.064 0.000 0.864 212 N CB 0.170 38.680 38.487 0.039 0.000 0.999 212 N HN 0.333 nan 8.380 nan 0.000 0.454 213 E N 0.000 120.261 120.200 0.101 0.000 2.725 213 E HA 0.000 4.351 4.350 0.001 0.000 0.291 213 E CA 0.000 56.452 56.400 0.086 0.000 0.976 213 E CB 0.000 29.760 29.700 0.101 0.000 0.812 213 E HN 0.000 nan 8.360 nan 0.000 0.440