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 3k2s_1_B DATA FIRST_RESID 1 DATA SEQUENCE DEPPQSPWDR VKDLATVYVD VLKDSGRDYV SQFEGSALGK QLNLKLLDNW DATA SEQUENCE DSVTSTFSKL REQLGPVTQE FWDNLEKETE GLRQEMSKDL EEVKAKVQPY DATA SEQUENCE LDDFQKKWQE EMELYRQKVE PLRAELQEGA RQKLHELQEK LSPLGEEMRD DATA SEQUENCE RARAHVDALR THLAPYSDEL RQRLAARLEA LKENGGARLA EYHAKATEHL DATA SEQUENCE STLSEKAKPA LEDLRQGLLP VLESFKVSFL SALEEYTKKL NTQ 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 0.000 176.297 176.300 -0.005 0.000 2.045 1 D CA 0.000 53.997 54.000 -0.005 0.000 0.868 1 D CB 0.000 40.798 40.800 -0.004 0.000 0.688 2 E N -1.347 118.850 120.200 -0.006 0.000 2.460 2 E HA 0.478 4.828 4.350 -0.000 0.000 0.277 2 E C -2.653 173.945 176.600 -0.004 0.000 1.010 2 E CA -2.166 54.231 56.400 -0.006 0.000 0.838 2 E CB 1.909 31.604 29.700 -0.008 0.000 1.448 2 E HN 0.127 nan 8.360 nan 0.000 0.462 3 P HA -0.046 nan 4.420 nan 0.000 0.247 3 P C -2.153 175.147 177.300 0.001 0.000 1.141 3 P CA -0.286 62.814 63.100 0.001 0.000 0.858 3 P CB -0.176 31.526 31.700 0.004 0.000 0.804 4 P HA -0.178 nan 4.420 nan 0.000 0.216 4 P C 0.555 177.856 177.300 0.002 0.000 1.150 4 P CA 1.496 64.596 63.100 -0.001 0.000 0.843 4 P CB 0.124 31.823 31.700 -0.002 0.000 0.787 5 Q N -1.519 118.286 119.800 0.007 0.000 2.633 5 Q HA 0.373 4.713 4.340 -0.000 0.000 0.292 5 Q C -0.929 175.085 176.000 0.023 0.000 1.089 5 Q CA -0.733 55.078 55.803 0.014 0.000 0.811 5 Q CB 0.863 29.608 28.738 0.012 0.000 1.472 5 Q HN -0.248 nan 8.270 nan 0.000 0.464 6 S N 2.838 118.558 115.700 0.034 0.000 2.411 6 S HA 0.373 4.843 4.470 -0.000 0.000 0.294 6 S C -2.109 172.538 174.600 0.079 0.000 1.115 6 S CA -0.785 57.446 58.200 0.051 0.000 1.071 6 S CB 0.259 63.493 63.200 0.057 0.000 0.967 6 S HN 0.395 nan 8.310 nan 0.000 0.488 7 P HA 0.411 nan 4.420 nan 0.000 0.266 7 P C -0.695 176.810 177.300 0.342 0.000 1.586 7 P CA -0.062 63.160 63.100 0.203 0.000 1.088 7 P CB -0.278 31.530 31.700 0.180 0.000 1.584 8 W N 0.715 122.013 121.300 -0.003 0.000 3.572 8 W HA -0.169 4.491 4.660 -0.000 0.000 0.333 8 W C 0.806 177.329 176.519 0.006 0.000 0.246 8 W CA 0.245 57.590 57.345 0.000 0.000 0.564 8 W CB -0.637 28.821 29.460 -0.003 0.000 1.036 8 W HN 0.329 nan 8.180 nan 0.000 0.460 9 D N 0.861 121.416 120.400 0.258 0.000 2.083 9 D HA 0.079 4.719 4.640 -0.000 0.000 0.225 9 D C -0.324 176.055 176.300 0.132 0.000 0.974 9 D CA 1.447 55.519 54.000 0.120 0.000 0.906 9 D CB -0.117 40.746 40.800 0.104 0.000 1.028 9 D HN 0.436 nan 8.370 nan 0.000 0.446 10 R N -0.799 119.782 120.500 0.136 0.000 2.208 10 R HA -0.051 4.289 4.340 -0.000 0.000 0.356 10 R C 0.677 177.036 176.300 0.099 0.000 1.020 10 R CA -0.082 56.079 56.100 0.102 0.000 0.600 10 R CB -1.782 28.563 30.300 0.075 0.000 1.967 10 R HN 0.167 nan 8.270 nan 0.000 0.450 11 V N 1.425 121.401 119.914 0.103 0.000 2.427 11 V HA -0.240 3.880 4.120 -0.000 0.000 0.248 11 V C 2.201 178.350 176.094 0.091 0.000 1.051 11 V CA 2.072 64.448 62.300 0.127 0.000 1.048 11 V CB -0.140 31.741 31.823 0.096 0.000 0.666 11 V HN 0.468 nan 8.190 nan 0.000 0.456 12 K N -0.328 120.092 120.400 0.033 0.000 2.102 12 K HA 0.018 4.338 4.320 -0.000 0.000 0.206 12 K C 1.861 178.432 176.600 -0.048 0.000 1.031 12 K CA 1.107 57.398 56.287 0.007 0.000 0.962 12 K CB -0.178 32.328 32.500 0.010 0.000 0.811 12 K HN 0.361 nan 8.250 nan 0.000 0.453 13 D N 1.256 121.612 120.400 -0.073 0.000 2.234 13 D HA -0.072 4.568 4.640 -0.000 0.000 0.205 13 D C 1.760 177.954 176.300 -0.176 0.000 0.962 13 D CA 0.760 54.701 54.000 -0.099 0.000 0.855 13 D CB 0.103 40.854 40.800 -0.081 0.000 0.951 13 D HN 0.094 nan 8.370 nan 0.000 0.500 14 L N 1.221 122.261 121.223 -0.304 0.000 2.642 14 L HA -0.080 4.260 4.340 -0.000 0.000 0.236 14 L C 2.457 178.891 176.870 -0.727 0.000 1.169 14 L CA -0.003 54.475 54.840 -0.603 0.000 0.851 14 L CB -0.304 41.190 42.059 -0.941 0.000 0.968 14 L HN -0.041 nan 8.230 nan 0.000 0.453 15 A N -0.588 122.025 122.820 -0.345 0.000 1.997 15 A HA -0.313 4.007 4.320 -0.000 0.000 0.221 15 A C 2.417 179.965 177.584 -0.059 0.000 1.172 15 A CA 2.496 54.477 52.037 -0.094 0.000 0.645 15 A CB -0.832 18.156 19.000 -0.019 0.000 0.813 15 A HN 0.366 nan 8.150 nan 0.000 0.454 16 T N -1.712 112.785 114.554 -0.094 0.000 3.051 16 T HA 0.024 4.374 4.350 -0.000 0.000 0.269 16 T C 1.444 176.118 174.700 -0.044 0.000 1.127 16 T CA 1.499 63.565 62.100 -0.056 0.000 1.107 16 T CB -0.296 68.536 68.868 -0.059 0.000 0.898 16 T HN 0.159 nan 8.240 nan 0.000 0.517 17 V N -0.450 119.420 119.914 -0.074 0.000 2.627 17 V HA 0.111 4.231 4.120 -0.000 0.000 0.239 17 V C 2.012 178.181 176.094 0.125 0.000 1.077 17 V CA 0.400 62.698 62.300 -0.004 0.000 1.103 17 V CB -0.605 31.193 31.823 -0.042 0.000 0.802 17 V HN 0.319 nan 8.190 nan 0.000 0.482 18 Y N 0.800 121.101 120.300 0.001 0.000 2.207 18 Y HA -0.177 4.373 4.550 -0.000 0.000 0.287 18 Y C 2.539 178.444 175.900 0.010 0.000 1.156 18 Y CA 0.874 58.977 58.100 0.006 0.000 1.182 18 Y CB -1.326 37.139 38.460 0.009 0.000 0.979 18 Y HN 0.035 nan 8.280 nan 0.000 0.521 19 V N 0.610 120.625 119.914 0.167 0.000 2.223 19 V HA -0.304 3.816 4.120 -0.000 0.000 0.244 19 V C 1.848 177.985 176.094 0.072 0.000 1.045 19 V CA 2.409 64.766 62.300 0.094 0.000 1.000 19 V CB -0.814 31.047 31.823 0.063 0.000 0.635 19 V HN 0.249 nan 8.190 nan 0.000 0.445 20 D N -0.301 120.134 120.400 0.059 0.000 2.144 20 D HA -0.140 4.500 4.640 -0.000 0.000 0.199 20 D C 2.028 178.356 176.300 0.047 0.000 0.984 20 D CA 1.168 55.194 54.000 0.043 0.000 0.834 20 D CB -0.284 40.534 40.800 0.029 0.000 0.955 20 D HN 0.249 nan 8.370 nan 0.000 0.465 21 V N 0.681 120.633 119.914 0.063 0.000 2.261 21 V HA -0.212 3.908 4.120 -0.000 0.000 0.246 21 V C 2.260 178.387 176.094 0.056 0.000 1.047 21 V CA 1.269 63.603 62.300 0.056 0.000 1.015 21 V CB -0.478 31.387 31.823 0.069 0.000 0.642 21 V HN 0.201 nan 8.190 nan 0.000 0.446 22 L N 0.483 121.744 121.223 0.062 0.000 2.083 22 L HA -0.153 4.187 4.340 -0.000 0.000 0.209 22 L C 2.390 179.288 176.870 0.046 0.000 1.083 22 L CA 2.303 57.175 54.840 0.054 0.000 0.752 22 L CB -0.800 41.286 42.059 0.046 0.000 0.899 22 L HN 0.307 nan 8.230 nan 0.000 0.433 23 K N -0.426 120.000 120.400 0.043 0.000 2.063 23 K HA -0.185 4.135 4.320 -0.000 0.000 0.208 23 K C 1.659 178.278 176.600 0.032 0.000 1.048 23 K CA 2.166 58.473 56.287 0.034 0.000 0.928 23 K CB -0.241 32.279 32.500 0.033 0.000 0.713 23 K HN 0.413 nan 8.250 nan 0.000 0.442 24 D N -1.671 118.750 120.400 0.034 0.000 2.259 24 D HA 0.030 4.670 4.640 -0.000 0.000 0.216 24 D C 1.294 177.617 176.300 0.039 0.000 0.961 24 D CA 1.577 55.596 54.000 0.031 0.000 0.878 24 D CB 0.566 41.383 40.800 0.027 0.000 1.009 24 D HN 0.384 nan 8.370 nan 0.000 0.490 25 S N -2.047 113.683 115.700 0.050 0.000 2.483 25 S HA 0.149 4.619 4.470 -0.000 0.000 0.280 25 S C 1.765 176.432 174.600 0.110 0.000 1.059 25 S CA 0.292 58.532 58.200 0.066 0.000 1.359 25 S CB 0.009 63.239 63.200 0.050 0.000 1.171 25 S HN 0.112 nan 8.310 nan 0.000 0.625 26 G N 2.061 110.926 108.800 0.108 0.000 2.744 26 G HA2 0.031 3.991 3.960 -0.000 0.000 0.211 26 G HA3 0.031 3.991 3.960 -0.000 0.000 0.211 26 G C 1.263 176.284 174.900 0.202 0.000 1.143 26 G CA 0.435 45.644 45.100 0.181 0.000 0.788 26 G HN 0.492 nan 8.290 nan 0.000 0.534 27 R N 0.572 121.137 120.500 0.108 0.000 2.092 27 R HA -0.085 4.255 4.340 -0.000 0.000 0.226 27 R C 1.716 178.040 176.300 0.041 0.000 1.140 27 R CA 1.883 58.016 56.100 0.056 0.000 0.910 27 R CB -0.405 29.918 30.300 0.038 0.000 0.822 27 R HN 0.116 nan 8.270 nan 0.000 0.433 28 D N -0.366 120.071 120.400 0.062 0.000 2.264 28 D HA -0.139 4.501 4.640 -0.000 0.000 0.208 28 D C 1.607 177.938 176.300 0.053 0.000 0.966 28 D CA 0.971 54.997 54.000 0.043 0.000 0.864 28 D CB -0.341 40.489 40.800 0.051 0.000 0.933 28 D HN 0.472 nan 8.370 nan 0.000 0.499 29 Y N 0.816 121.131 120.300 0.025 0.000 2.193 29 Y HA -0.262 4.288 4.550 -0.000 0.000 0.285 29 Y C 2.044 177.993 175.900 0.082 0.000 1.166 29 Y CA 1.584 59.706 58.100 0.037 0.000 1.181 29 Y CB -0.681 37.782 38.460 0.005 0.000 0.976 29 Y HN -0.026 nan 8.280 nan 0.000 0.520 30 V N -1.380 118.095 119.914 -0.731 0.000 2.515 30 V HA -0.157 3.963 4.120 -0.000 0.000 0.250 30 V C 2.253 178.251 176.094 -0.159 0.000 1.058 30 V CA 2.202 64.165 62.300 -0.562 0.000 1.064 30 V CB -1.019 30.541 31.823 -0.438 0.000 0.675 30 V HN 0.520 nan 8.190 nan 0.000 0.461 31 S N -1.104 114.531 115.700 -0.107 0.000 2.446 31 S HA -0.055 4.415 4.470 -0.000 0.000 0.225 31 S C 2.019 176.598 174.600 -0.034 0.000 1.016 31 S CA 0.794 58.960 58.200 -0.056 0.000 0.943 31 S CB -0.253 62.923 63.200 -0.040 0.000 0.786 31 S HN 0.716 nan 8.310 nan 0.000 0.508 32 Q N -0.198 119.601 119.800 -0.002 0.000 2.187 32 Q HA 0.040 4.380 4.340 -0.000 0.000 0.199 32 Q C 1.680 177.707 176.000 0.044 0.000 0.957 32 Q CA 0.807 56.626 55.803 0.027 0.000 0.857 32 Q CB -0.492 28.286 28.738 0.068 0.000 0.929 32 Q HN 0.712 nan 8.270 nan 0.000 0.453 33 F N 2.059 121.961 119.950 -0.079 0.000 2.146 33 F HA -0.171 4.356 4.527 -0.000 0.000 0.298 33 F C 2.343 178.094 175.800 -0.083 0.000 1.096 33 F CA 1.411 59.364 58.000 -0.078 0.000 1.275 33 F CB 0.184 39.101 39.000 -0.137 0.000 1.008 33 F HN 0.109 nan 8.300 nan 0.000 0.480 34 E N -0.144 119.919 120.200 -0.228 0.000 2.118 34 E HA -0.205 4.145 4.350 -0.000 0.000 0.195 34 E C 2.283 178.752 176.600 -0.218 0.000 0.992 34 E CA 1.257 57.513 56.400 -0.240 0.000 0.804 34 E CB -0.552 29.078 29.700 -0.116 0.000 0.741 34 E HN 0.531 nan 8.360 nan 0.000 0.458 35 G N -0.399 108.308 108.800 -0.154 0.000 2.551 35 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.216 35 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.216 35 G C 1.505 176.329 174.900 -0.126 0.000 1.137 35 G CA 0.527 45.559 45.100 -0.114 0.000 0.798 35 G HN 0.267 nan 8.290 nan 0.000 0.536 36 S N 0.426 116.028 115.700 -0.164 0.000 2.428 36 S HA 0.160 4.630 4.470 -0.000 0.000 0.230 36 S C 2.543 177.001 174.600 -0.238 0.000 1.014 36 S CA 1.501 59.604 58.200 -0.162 0.000 0.957 36 S CB -0.183 62.944 63.200 -0.122 0.000 0.784 36 S HN 0.446 nan 8.310 nan 0.000 0.499 37 A N 0.793 123.389 122.820 -0.374 0.000 1.943 37 A HA 0.355 4.675 4.320 -0.000 0.000 0.213 37 A C 1.910 179.377 177.584 -0.194 0.000 1.181 37 A CA 0.477 52.313 52.037 -0.335 0.000 0.653 37 A CB -0.436 18.270 19.000 -0.489 0.000 0.833 37 A HN 0.528 nan 8.150 nan 0.000 0.451 38 L N -0.163 120.959 121.223 -0.168 0.000 2.599 38 L HA 0.144 4.484 4.340 -0.000 0.000 0.230 38 L C 1.130 177.952 176.870 -0.081 0.000 1.141 38 L CA 0.134 54.909 54.840 -0.108 0.000 0.877 38 L CB -0.085 41.916 42.059 -0.096 0.000 1.009 38 L HN 0.406 nan 8.230 nan 0.000 0.447 39 G N -0.212 108.538 108.800 -0.084 0.000 2.470 39 G HA2 0.547 4.507 3.960 -0.000 0.000 0.320 39 G HA3 0.547 4.507 3.960 -0.000 0.000 0.320 39 G C -0.607 174.261 174.900 -0.053 0.000 1.245 39 G CA -0.128 44.936 45.100 -0.060 0.000 0.935 39 G HN -0.081 nan 8.290 nan 0.000 0.476 40 K N 0.410 120.786 120.400 -0.039 0.000 4.614 40 K HA -0.204 4.116 4.320 -0.000 0.000 0.897 40 K C 1.366 177.948 176.600 -0.030 0.000 2.051 40 K CA 0.382 56.651 56.287 -0.030 0.000 1.338 40 K CB -0.893 31.591 32.500 -0.026 0.000 2.519 40 K HN 0.714 nan 8.250 nan 0.000 0.241 41 Q N 0.127 119.913 119.800 -0.023 0.000 2.062 41 Q HA -0.261 4.079 4.340 -0.000 0.000 0.216 41 Q C 1.770 177.757 176.000 -0.022 0.000 1.052 41 Q CA 3.500 59.291 55.803 -0.019 0.000 0.910 41 Q CB -0.045 28.685 28.738 -0.014 0.000 1.043 41 Q HN 0.418 nan 8.270 nan 0.000 0.425 42 L N -2.395 118.811 121.223 -0.028 0.000 2.459 42 L HA -0.037 4.303 4.340 -0.000 0.000 0.276 42 L C 1.176 178.023 176.870 -0.039 0.000 1.104 42 L CA 0.616 55.437 54.840 -0.032 0.000 1.393 42 L CB -0.398 41.636 42.059 -0.041 0.000 2.603 42 L HN 0.292 nan 8.230 nan 0.000 0.550 43 N N 1.383 120.053 118.700 -0.050 0.000 2.503 43 N HA -0.186 4.554 4.740 -0.000 0.000 0.189 43 N C 1.267 176.759 175.510 -0.029 0.000 1.048 43 N CA 1.850 54.867 53.050 -0.054 0.000 0.905 43 N CB -0.352 38.100 38.487 -0.059 0.000 0.951 43 N HN 0.542 nan 8.380 nan 0.000 0.446 44 L N -0.750 120.464 121.223 -0.015 0.000 2.298 44 L HA 0.156 4.496 4.340 -0.000 0.000 0.209 44 L C 1.892 178.769 176.870 0.013 0.000 1.084 44 L CA 0.401 55.241 54.840 0.000 0.000 0.816 44 L CB -0.108 41.950 42.059 -0.001 0.000 0.967 44 L HN -0.069 nan 8.230 nan 0.000 0.460 45 K N 1.105 121.509 120.400 0.007 0.000 2.418 45 K HA 0.063 4.383 4.320 -0.000 0.000 0.195 45 K C 1.947 178.566 176.600 0.031 0.000 1.035 45 K CA 0.639 56.937 56.287 0.018 0.000 1.003 45 K CB -0.037 32.468 32.500 0.009 0.000 0.793 45 K HN 0.364 nan 8.250 nan 0.000 0.494 46 L N -2.150 119.084 121.223 0.020 0.000 2.291 46 L HA 0.041 4.381 4.340 -0.000 0.000 0.214 46 L C 1.687 178.611 176.870 0.089 0.000 1.120 46 L CA 1.010 55.865 54.840 0.026 0.000 0.799 46 L CB -0.174 41.873 42.059 -0.020 0.000 0.925 46 L HN -0.026 nan 8.230 nan 0.000 0.446 47 L N 0.338 121.623 121.223 0.103 0.000 2.269 47 L HA -0.052 4.288 4.340 -0.000 0.000 0.200 47 L C 2.470 179.423 176.870 0.138 0.000 1.069 47 L CA 1.023 55.961 54.840 0.163 0.000 0.804 47 L CB -0.515 41.607 42.059 0.104 0.000 0.987 47 L HN 0.373 nan 8.230 nan 0.000 0.468 48 D N 1.414 121.861 120.400 0.078 0.000 2.203 48 D HA -0.280 4.360 4.640 -0.000 0.000 0.199 48 D C 0.781 177.109 176.300 0.046 0.000 0.997 48 D CA 2.053 56.082 54.000 0.048 0.000 0.863 48 D CB -0.272 40.546 40.800 0.030 0.000 0.928 48 D HN 0.659 nan 8.370 nan 0.000 0.458 49 N N -1.756 116.990 118.700 0.077 0.000 2.451 49 N HA 0.080 4.820 4.740 -0.000 0.000 0.271 49 N C 1.094 176.696 175.510 0.153 0.000 1.410 49 N CA -0.792 52.301 53.050 0.072 0.000 0.884 49 N CB -0.591 37.921 38.487 0.041 0.000 1.332 49 N HN 0.326 nan 8.380 nan 0.000 0.498 50 W N 1.141 122.422 121.300 -0.031 0.000 2.601 50 W HA 0.124 4.784 4.660 -0.000 0.000 0.292 50 W C 0.006 176.496 176.519 -0.049 0.000 1.153 50 W CA 0.387 57.709 57.345 -0.039 0.000 1.448 50 W CB 0.194 29.641 29.460 -0.022 0.000 1.113 50 W HN 0.034 nan 8.180 nan 0.000 0.548 51 D N 0.924 121.136 120.400 -0.314 0.000 2.371 51 D HA -0.124 4.516 4.640 -0.000 0.000 0.221 51 D C 2.308 178.441 176.300 -0.279 0.000 0.986 51 D CA 1.385 55.118 54.000 -0.445 0.000 0.899 51 D CB -0.064 40.574 40.800 -0.270 0.000 0.902 51 D HN 0.182 nan 8.370 nan 0.000 0.530 52 S N -0.550 115.044 115.700 -0.177 0.000 2.423 52 S HA -0.090 4.380 4.470 -0.000 0.000 0.231 52 S C 2.039 176.530 174.600 -0.182 0.000 1.014 52 S CA 0.542 58.661 58.200 -0.134 0.000 0.965 52 S CB -0.258 62.901 63.200 -0.068 0.000 0.785 52 S HN 0.083 nan 8.310 nan 0.000 0.495 53 V N 1.827 121.581 119.914 -0.267 0.000 2.446 53 V HA -0.072 4.048 4.120 -0.000 0.000 0.244 53 V C 2.794 178.576 176.094 -0.520 0.000 1.039 53 V CA 1.861 63.942 62.300 -0.366 0.000 1.045 53 V CB -1.462 30.194 31.823 -0.279 0.000 0.681 53 V HN 0.531 nan 8.190 nan 0.000 0.459 54 T N 1.184 115.346 114.554 -0.653 0.000 2.652 54 T HA -0.195 4.155 4.350 -0.000 0.000 0.267 54 T C 2.023 176.588 174.700 -0.225 0.000 1.039 54 T CA 2.094 63.894 62.100 -0.501 0.000 1.153 54 T CB -0.424 68.076 68.868 -0.613 0.000 0.863 54 T HN 0.682 nan 8.240 nan 0.000 0.428 55 S N 0.676 116.250 115.700 -0.210 0.000 2.555 55 S HA -0.039 4.431 4.470 -0.000 0.000 0.230 55 S C 1.918 176.473 174.600 -0.074 0.000 0.978 55 S CA 0.852 58.983 58.200 -0.115 0.000 0.934 55 S CB -0.664 62.472 63.200 -0.107 0.000 0.766 55 S HN 0.404 nan 8.310 nan 0.000 0.533 56 T N 1.772 116.270 114.554 -0.094 0.000 2.894 56 T HA 0.179 4.529 4.350 -0.000 0.000 0.258 56 T C 1.146 175.913 174.700 0.112 0.000 1.043 56 T CA 0.693 62.774 62.100 -0.031 0.000 1.141 56 T CB -0.335 68.481 68.868 -0.087 0.000 0.873 56 T HN 0.360 nan 8.240 nan 0.000 0.449 57 F N 1.901 121.799 119.950 -0.087 0.000 2.146 57 F HA -0.038 4.489 4.527 -0.000 0.000 0.298 57 F C 2.860 178.615 175.800 -0.074 0.000 1.096 57 F CA 0.639 58.596 58.000 -0.072 0.000 1.275 57 F CB -1.375 37.582 39.000 -0.072 0.000 1.008 57 F HN 0.175 nan 8.300 nan 0.000 0.480 58 S N 0.178 115.937 115.700 0.099 0.000 2.351 58 S HA -0.277 4.193 4.470 -0.000 0.000 0.220 58 S C 2.251 176.849 174.600 -0.004 0.000 1.035 58 S CA 1.733 59.941 58.200 0.014 0.000 1.031 58 S CB -0.514 62.676 63.200 -0.017 0.000 0.928 58 S HN 0.383 nan 8.310 nan 0.000 0.433 59 K N 0.250 120.646 120.400 -0.006 0.000 2.152 59 K HA -0.037 4.283 4.320 -0.000 0.000 0.206 59 K C 2.202 178.791 176.600 -0.018 0.000 1.048 59 K CA 1.239 57.515 56.287 -0.018 0.000 0.933 59 K CB -0.301 32.186 32.500 -0.022 0.000 0.721 59 K HN 0.474 nan 8.250 nan 0.000 0.447 60 L N 0.656 121.884 121.223 0.008 0.000 1.961 60 L HA -0.217 4.123 4.340 -0.000 0.000 0.210 60 L C 2.587 179.422 176.870 -0.058 0.000 1.072 60 L CA 1.825 56.659 54.840 -0.011 0.000 0.749 60 L CB -0.487 41.593 42.059 0.034 0.000 0.889 60 L HN 0.228 nan 8.230 nan 0.000 0.432 61 R N 0.306 120.769 120.500 -0.061 0.000 2.237 61 R HA -0.137 4.203 4.340 -0.000 0.000 0.219 61 R C 1.418 177.665 176.300 -0.089 0.000 1.080 61 R CA 1.470 57.517 56.100 -0.089 0.000 0.995 61 R CB -0.353 29.896 30.300 -0.086 0.000 0.875 61 R HN 0.377 nan 8.270 nan 0.000 0.462 62 E N -0.595 119.562 120.200 -0.072 0.000 2.498 62 E HA 0.046 4.396 4.350 -0.000 0.000 0.203 62 E C 1.308 177.861 176.600 -0.078 0.000 1.013 62 E CA -0.035 56.323 56.400 -0.071 0.000 0.927 62 E CB 0.514 30.183 29.700 -0.052 0.000 1.012 62 E HN 0.510 nan 8.360 nan 0.000 0.482 63 Q N 0.309 120.058 119.800 -0.086 0.000 2.387 63 Q HA 0.116 4.456 4.340 -0.000 0.000 0.208 63 Q C 0.819 176.731 176.000 -0.146 0.000 0.935 63 Q CA 0.222 55.968 55.803 -0.095 0.000 0.891 63 Q CB 0.433 29.127 28.738 -0.073 0.000 1.007 63 Q HN 0.218 nan 8.270 nan 0.000 0.548 64 L N 1.276 122.399 121.223 -0.167 0.000 2.912 64 L HA 0.229 4.569 4.340 -0.000 0.000 0.246 64 L C 0.959 177.675 176.870 -0.258 0.000 1.371 64 L CA 0.119 54.805 54.840 -0.256 0.000 1.196 64 L CB -0.131 41.796 42.059 -0.220 0.000 1.596 64 L HN 0.338 nan 8.230 nan 0.000 0.429 65 G N 0.554 109.224 108.800 -0.217 0.000 2.868 65 G HA2 0.093 4.053 3.960 -0.000 0.000 0.201 65 G HA3 0.093 4.053 3.960 -0.000 0.000 0.201 65 G C -1.136 173.654 174.900 -0.183 0.000 1.130 65 G CA 0.295 45.289 45.100 -0.176 0.000 0.777 65 G HN 0.232 nan 8.290 nan 0.000 0.680 66 P HA 0.184 nan 4.420 nan 0.000 0.249 66 P C 0.519 177.701 177.300 -0.195 0.000 1.229 66 P CA 0.540 63.556 63.100 -0.140 0.000 0.788 66 P CB 0.907 32.552 31.700 -0.091 0.000 1.072 67 V N -0.808 118.918 119.914 -0.313 0.000 3.070 67 V HA 0.189 4.309 4.120 -0.000 0.000 0.345 67 V C 0.337 175.772 176.094 -1.099 0.000 1.403 67 V CA 0.255 62.246 62.300 -0.515 0.000 1.155 67 V CB 0.125 31.768 31.823 -0.300 0.000 1.140 67 V HN 0.028 nan 8.190 nan 0.000 0.505 68 T N -0.564 113.471 114.554 -0.864 0.000 2.849 68 T HA 0.338 4.688 4.350 -0.000 0.000 0.276 68 T C 0.715 175.123 174.700 -0.486 0.000 0.971 68 T CA 0.206 61.733 62.100 -0.955 0.000 0.949 68 T CB 1.519 70.122 68.868 -0.441 0.000 1.093 68 T HN 0.447 nan 8.240 nan 0.000 0.545 69 Q N -0.821 118.904 119.800 -0.126 0.000 2.858 69 Q HA -0.229 4.111 4.340 -0.000 0.000 0.191 69 Q C 0.235 176.310 176.000 0.125 0.000 2.796 69 Q CA 2.206 58.025 55.803 0.026 0.000 0.359 69 Q CB -0.802 27.920 28.738 -0.027 0.000 0.330 69 Q HN 0.738 nan 8.270 nan 0.000 0.511 70 E N -0.964 119.326 120.200 0.150 0.000 3.306 70 E HA 0.171 4.521 4.350 -0.000 0.000 0.197 70 E C 0.016 176.742 176.600 0.210 0.000 0.980 70 E CA 0.154 56.628 56.400 0.125 0.000 1.259 70 E CB 0.531 30.251 29.700 0.033 0.000 1.112 70 E HN 0.442 nan 8.360 nan 0.000 0.458 71 F N -2.781 117.103 119.950 -0.110 0.000 2.665 71 F HA 0.231 4.758 4.527 -0.000 0.000 0.328 71 F C 0.208 176.036 175.800 0.048 0.000 0.848 71 F CA -0.700 57.244 58.000 -0.094 0.000 1.071 71 F CB -0.446 38.439 39.000 -0.193 0.000 0.906 71 F HN -0.028 nan 8.300 nan 0.000 0.654 72 W N 3.560 124.504 121.300 -0.594 0.000 3.435 72 W HA 0.189 4.849 4.660 -0.000 0.000 0.303 72 W C 1.583 177.986 176.519 -0.193 0.000 1.297 72 W CA 0.401 57.468 57.345 -0.464 0.000 1.638 72 W CB -0.531 28.641 29.460 -0.480 0.000 1.015 72 W HN 0.270 nan 8.180 nan 0.000 0.760 73 D N 1.453 121.902 120.400 0.081 0.000 2.369 73 D HA -0.167 4.473 4.640 -0.000 0.000 0.231 73 D C 1.692 178.018 176.300 0.043 0.000 0.967 73 D CA 1.064 55.099 54.000 0.059 0.000 0.905 73 D CB -0.366 40.472 40.800 0.064 0.000 1.044 73 D HN 0.271 nan 8.370 nan 0.000 0.487 74 N N 1.530 120.261 118.700 0.050 0.000 2.627 74 N HA -0.070 4.670 4.740 -0.000 0.000 0.196 74 N C 1.472 177.003 175.510 0.035 0.000 1.268 74 N CA 0.398 53.474 53.050 0.043 0.000 0.904 74 N CB 0.162 38.681 38.487 0.053 0.000 1.016 74 N HN 0.382 nan 8.380 nan 0.000 0.448 75 L N -4.236 117.004 121.223 0.028 0.000 3.406 75 L HA 0.363 4.703 4.340 -0.000 0.000 0.309 75 L C 1.191 178.062 176.870 0.001 0.000 1.159 75 L CA -0.061 54.790 54.840 0.020 0.000 1.122 75 L CB -0.519 41.559 42.059 0.032 0.000 1.633 75 L HN -0.149 nan 8.230 nan 0.000 0.607 76 E N 2.047 122.243 120.200 -0.006 0.000 2.085 76 E HA -0.167 4.183 4.350 -0.000 0.000 0.194 76 E C 1.506 178.095 176.600 -0.019 0.000 0.994 76 E CA 1.699 58.085 56.400 -0.023 0.000 0.801 76 E CB 0.061 29.748 29.700 -0.022 0.000 0.743 76 E HN 0.358 nan 8.360 nan 0.000 0.453 77 K N 1.036 121.431 120.400 -0.009 0.000 2.228 77 K HA -0.199 4.121 4.320 -0.000 0.000 0.205 77 K C 1.689 178.284 176.600 -0.007 0.000 1.045 77 K CA 1.059 57.342 56.287 -0.006 0.000 0.931 77 K CB -0.274 32.226 32.500 -0.000 0.000 0.727 77 K HN 0.252 nan 8.250 nan 0.000 0.458 78 E N 0.179 120.375 120.200 -0.007 0.000 2.150 78 E HA -0.071 4.279 4.350 -0.000 0.000 0.193 78 E C 1.430 178.022 176.600 -0.013 0.000 0.985 78 E CA 1.144 57.540 56.400 -0.007 0.000 0.814 78 E CB -0.086 29.611 29.700 -0.005 0.000 0.752 78 E HN 0.343 nan 8.360 nan 0.000 0.466 79 T N 0.638 115.181 114.554 -0.020 0.000 2.990 79 T HA 0.059 4.409 4.350 -0.000 0.000 0.250 79 T C 1.494 176.179 174.700 -0.025 0.000 1.041 79 T CA -0.077 62.008 62.100 -0.026 0.000 1.010 79 T CB 0.304 69.149 68.868 -0.038 0.000 1.003 79 T HN 0.145 nan 8.240 nan 0.000 0.499 80 E N 1.470 121.657 120.200 -0.022 0.000 2.110 80 E HA -0.081 4.269 4.350 -0.000 0.000 0.193 80 E C 2.348 178.939 176.600 -0.014 0.000 0.988 80 E CA 0.856 57.246 56.400 -0.018 0.000 0.804 80 E CB -0.375 29.315 29.700 -0.015 0.000 0.745 80 E HN 0.505 nan 8.360 nan 0.000 0.458 81 G N 2.568 111.361 108.800 -0.012 0.000 2.908 81 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.218 81 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.218 81 G C 1.480 176.372 174.900 -0.012 0.000 1.311 81 G CA 1.407 46.501 45.100 -0.010 0.000 0.787 81 G HN 0.172 nan 8.290 nan 0.000 0.700 82 L N 1.267 122.481 121.223 -0.014 0.000 2.085 82 L HA -0.294 4.046 4.340 -0.000 0.000 0.218 82 L C 3.129 179.990 176.870 -0.015 0.000 1.080 82 L CA 2.425 57.256 54.840 -0.015 0.000 0.776 82 L CB -0.541 41.507 42.059 -0.019 0.000 0.891 82 L HN 0.545 nan 8.230 nan 0.000 0.437 83 R N -0.015 120.475 120.500 -0.017 0.000 2.115 83 R HA -0.196 4.144 4.340 -0.000 0.000 0.226 83 R C 2.144 178.436 176.300 -0.012 0.000 1.100 83 R CA 1.431 57.521 56.100 -0.016 0.000 0.980 83 R CB -0.551 29.738 30.300 -0.019 0.000 0.875 83 R HN 0.462 nan 8.270 nan 0.000 0.445 84 Q N 0.661 120.455 119.800 -0.011 0.000 2.049 84 Q HA -0.144 4.196 4.340 -0.000 0.000 0.198 84 Q C 1.340 177.336 176.000 -0.007 0.000 0.971 84 Q CA 1.317 57.115 55.803 -0.008 0.000 0.833 84 Q CB 0.172 28.906 28.738 -0.008 0.000 0.896 84 Q HN 0.329 nan 8.270 nan 0.000 0.434 85 E N 0.862 121.057 120.200 -0.008 0.000 2.012 85 E HA -0.208 4.142 4.350 -0.000 0.000 0.197 85 E C 1.458 178.055 176.600 -0.006 0.000 1.007 85 E CA 1.246 57.642 56.400 -0.006 0.000 0.816 85 E CB -0.457 29.239 29.700 -0.007 0.000 0.762 85 E HN 0.386 nan 8.360 nan 0.000 0.451 86 M N 1.109 120.705 119.600 -0.007 0.000 2.781 86 M HA -0.029 4.451 4.480 -0.000 0.000 0.208 86 M C 0.397 176.694 176.300 -0.006 0.000 1.231 86 M CA 0.302 55.598 55.300 -0.007 0.000 1.029 86 M CB -0.173 32.422 32.600 -0.009 0.000 1.753 86 M HN 0.089 nan 8.290 nan 0.000 0.448 87 S N -1.972 113.725 115.700 -0.005 0.000 2.661 87 S HA 0.135 4.605 4.470 -0.000 0.000 0.275 87 S C 1.154 175.752 174.600 -0.003 0.000 1.075 87 S CA -0.575 57.623 58.200 -0.005 0.000 1.251 87 S CB 0.189 63.386 63.200 -0.006 0.000 1.167 87 S HN 0.469 nan 8.310 nan 0.000 0.648 88 K N 1.394 121.793 120.400 -0.003 0.000 2.438 88 K HA 0.241 4.561 4.320 -0.000 0.000 0.206 88 K C -0.184 176.416 176.600 -0.001 0.000 1.081 88 K CA 0.419 56.705 56.287 -0.002 0.000 1.053 88 K CB -0.311 32.188 32.500 -0.003 0.000 0.908 88 K HN 0.058 nan 8.250 nan 0.000 0.556 89 D N 2.530 122.930 120.400 -0.001 0.000 2.411 89 D HA -0.111 4.529 4.640 -0.000 0.000 0.226 89 D C 1.690 177.992 176.300 0.003 0.000 0.988 89 D CA 0.099 54.099 54.000 0.000 0.000 0.938 89 D CB 0.080 40.880 40.800 -0.001 0.000 0.883 89 D HN 0.094 nan 8.370 nan 0.000 0.525 90 L N 0.609 121.834 121.223 0.003 0.000 2.125 90 L HA -0.303 4.037 4.340 -0.000 0.000 0.234 90 L C 2.112 178.986 176.870 0.007 0.000 1.110 90 L CA 2.019 56.862 54.840 0.005 0.000 0.832 90 L CB -0.751 41.310 42.059 0.003 0.000 0.922 90 L HN 0.100 nan 8.230 nan 0.000 0.449 91 E N -0.762 119.441 120.200 0.005 0.000 2.299 91 E HA -0.164 4.186 4.350 -0.000 0.000 0.193 91 E C 1.785 178.390 176.600 0.008 0.000 0.998 91 E CA 0.845 57.249 56.400 0.006 0.000 0.851 91 E CB 0.121 29.824 29.700 0.004 0.000 0.795 91 E HN 0.578 nan 8.360 nan 0.000 0.492 92 E N -0.494 119.710 120.200 0.008 0.000 2.077 92 E HA -0.150 4.200 4.350 -0.000 0.000 0.193 92 E C 1.620 178.230 176.600 0.018 0.000 0.989 92 E CA 1.990 58.397 56.400 0.010 0.000 0.800 92 E CB -0.341 29.363 29.700 0.006 0.000 0.746 92 E HN 0.150 nan 8.360 nan 0.000 0.452 93 V N 0.708 120.634 119.914 0.019 0.000 2.426 93 V HA -0.100 4.020 4.120 -0.000 0.000 0.242 93 V C 1.943 178.058 176.094 0.035 0.000 1.036 93 V CA 1.768 64.086 62.300 0.029 0.000 1.044 93 V CB -0.654 31.183 31.823 0.024 0.000 0.688 93 V HN 0.340 nan 8.190 nan 0.000 0.462 94 K N 2.081 122.495 120.400 0.024 0.000 2.551 94 K HA 0.278 4.598 4.320 -0.000 0.000 0.192 94 K C 1.167 177.777 176.600 0.018 0.000 1.027 94 K CA 1.321 57.620 56.287 0.019 0.000 1.059 94 K CB -0.398 32.109 32.500 0.011 0.000 0.831 94 K HN 0.356 nan 8.250 nan 0.000 0.508 95 A N 0.693 123.527 122.820 0.023 0.000 1.999 95 A HA 0.141 4.461 4.320 -0.000 0.000 0.200 95 A C 1.949 179.556 177.584 0.038 0.000 1.363 95 A CA 0.404 52.455 52.037 0.024 0.000 0.844 95 A CB -0.269 18.742 19.000 0.018 0.000 0.954 95 A HN 0.184 nan 8.150 nan 0.000 0.481 96 K N 0.760 121.190 120.400 0.048 0.000 2.034 96 K HA -0.161 4.159 4.320 -0.000 0.000 0.214 96 K C 1.746 178.432 176.600 0.142 0.000 1.051 96 K CA 2.505 58.837 56.287 0.075 0.000 0.931 96 K CB -1.098 31.438 32.500 0.060 0.000 0.715 96 K HN 0.269 nan 8.250 nan 0.000 0.446 97 V N 0.326 120.326 119.914 0.143 0.000 2.270 97 V HA -0.268 3.852 4.120 -0.000 0.000 0.245 97 V C 2.074 178.183 176.094 0.026 0.000 1.043 97 V CA 2.258 64.663 62.300 0.176 0.000 1.014 97 V CB -0.529 31.354 31.823 0.099 0.000 0.645 97 V HN 0.552 nan 8.190 nan 0.000 0.447 98 Q N 0.578 120.377 119.800 -0.002 0.000 2.142 98 Q HA -0.196 4.144 4.340 -0.000 0.000 0.213 98 Q C 0.173 176.153 176.000 -0.033 0.000 1.004 98 Q CA 3.256 59.038 55.803 -0.035 0.000 0.883 98 Q CB -1.607 27.121 28.738 -0.015 0.000 0.939 98 Q HN 0.665 nan 8.270 nan 0.000 0.413 99 P HA -0.162 nan 4.420 nan 0.000 0.220 99 P C 1.094 178.432 177.300 0.064 0.000 1.152 99 P CA 1.255 64.376 63.100 0.036 0.000 0.812 99 P CB -0.270 31.462 31.700 0.053 0.000 0.792 100 Y N 0.292 120.599 120.300 0.011 0.000 2.439 100 Y HA 0.005 4.555 4.550 -0.000 0.000 0.292 100 Y C 2.071 178.001 175.900 0.051 0.000 1.130 100 Y CA 0.473 58.575 58.100 0.003 0.000 1.254 100 Y CB -1.390 37.045 38.460 -0.041 0.000 1.000 100 Y HN -0.276 nan 8.280 nan 0.000 0.554 101 L N 0.681 121.700 121.223 -0.340 0.000 2.129 101 L HA -0.240 4.100 4.340 -0.000 0.000 0.212 101 L C 2.097 178.959 176.870 -0.012 0.000 1.087 101 L CA 1.702 56.421 54.840 -0.203 0.000 0.757 101 L CB -0.675 41.259 42.059 -0.208 0.000 0.896 101 L HN 0.293 nan 8.230 nan 0.000 0.434 102 D N 0.138 120.543 120.400 0.008 0.000 2.144 102 D HA -0.226 4.414 4.640 -0.000 0.000 0.200 102 D C 1.777 178.123 176.300 0.078 0.000 0.978 102 D CA 1.334 55.354 54.000 0.033 0.000 0.833 102 D CB 0.093 40.909 40.800 0.027 0.000 0.961 102 D HN 0.337 nan 8.370 nan 0.000 0.470 103 D N -1.585 118.887 120.400 0.120 0.000 2.333 103 D HA -0.035 4.605 4.640 -0.000 0.000 0.208 103 D C 1.804 178.239 176.300 0.225 0.000 0.984 103 D CA 0.137 54.222 54.000 0.142 0.000 0.873 103 D CB -0.360 40.514 40.800 0.123 0.000 0.935 103 D HN 0.247 nan 8.370 nan 0.000 0.521 104 F N 0.335 120.329 119.950 0.073 0.000 2.269 104 F HA -0.203 4.324 4.527 -0.000 0.000 0.301 104 F C 2.224 178.049 175.800 0.042 0.000 1.082 104 F CA 0.531 58.573 58.000 0.070 0.000 1.360 104 F CB 0.229 39.225 39.000 -0.007 0.000 1.041 104 F HN 0.046 nan 8.300 nan 0.000 0.512 105 Q N 1.639 121.543 119.800 0.173 0.000 1.985 105 Q HA -0.267 4.073 4.340 -0.000 0.000 0.207 105 Q C 1.480 177.583 176.000 0.172 0.000 0.996 105 Q CA 1.740 57.602 55.803 0.098 0.000 0.851 105 Q CB -0.521 28.245 28.738 0.046 0.000 0.921 105 Q HN -0.012 nan 8.270 nan 0.000 0.418 106 K N 0.110 120.604 120.400 0.156 0.000 3.322 106 K HA 0.018 4.338 4.320 -0.000 0.000 0.291 106 K C -0.135 176.565 176.600 0.168 0.000 1.131 106 K CA 0.298 56.669 56.287 0.141 0.000 1.185 106 K CB -0.176 32.385 32.500 0.102 0.000 1.338 106 K HN 0.223 nan 8.250 nan 0.000 0.380 107 K N -1.842 118.698 120.400 0.234 0.000 2.706 107 K HA 0.018 4.338 4.320 -0.000 0.000 0.179 107 K C 0.835 177.626 176.600 0.319 0.000 1.768 107 K CA -0.238 56.202 56.287 0.255 0.000 1.281 107 K CB -0.215 32.447 32.500 0.269 0.000 1.819 107 K HN 0.051 nan 8.250 nan 0.000 0.602 108 W N 2.550 123.922 121.300 0.120 0.000 2.363 108 W HA -0.119 4.541 4.660 -0.000 0.000 0.296 108 W C 1.513 178.055 176.519 0.039 0.000 1.212 108 W CA 1.579 58.953 57.345 0.048 0.000 1.260 108 W CB 0.197 29.645 29.460 -0.020 0.000 1.131 108 W HN 0.102 nan 8.180 nan 0.000 0.530 109 Q N -0.240 119.702 119.800 0.235 0.000 2.444 109 Q HA -0.091 4.249 4.340 -0.000 0.000 0.206 109 Q C 1.934 177.983 176.000 0.082 0.000 0.948 109 Q CA 0.852 56.728 55.803 0.122 0.000 0.946 109 Q CB -0.127 28.688 28.738 0.129 0.000 1.027 109 Q HN 0.326 nan 8.270 nan 0.000 0.513 110 E N 0.502 120.758 120.200 0.093 0.000 2.065 110 E HA -0.107 4.243 4.350 -0.000 0.000 0.191 110 E C 1.071 177.698 176.600 0.045 0.000 0.960 110 E CA 0.687 57.129 56.400 0.069 0.000 0.824 110 E CB 0.232 29.983 29.700 0.085 0.000 0.793 110 E HN 0.385 nan 8.360 nan 0.000 0.459 111 E N 0.045 120.264 120.200 0.033 0.000 2.077 111 E HA -0.118 4.232 4.350 -0.000 0.000 0.193 111 E C 2.181 178.726 176.600 -0.091 0.000 0.989 111 E CA 1.256 57.645 56.400 -0.019 0.000 0.800 111 E CB 0.026 29.706 29.700 -0.032 0.000 0.746 111 E HN 0.324 nan 8.360 nan 0.000 0.452 112 M N -0.111 119.368 119.600 -0.202 0.000 2.545 112 M HA -0.004 4.476 4.480 -0.000 0.000 0.264 112 M C 1.885 178.130 176.300 -0.091 0.000 1.155 112 M CA 0.437 55.581 55.300 -0.260 0.000 1.162 112 M CB 0.283 32.511 32.600 -0.619 0.000 1.330 112 M HN -0.060 nan 8.290 nan 0.000 0.479 113 E N 1.220 121.389 120.200 -0.053 0.000 2.047 113 E HA -0.088 4.262 4.350 -0.000 0.000 0.191 113 E C 2.000 178.608 176.600 0.013 0.000 0.987 113 E CA 1.248 57.642 56.400 -0.010 0.000 0.799 113 E CB -0.330 29.375 29.700 0.008 0.000 0.752 113 E HN 0.494 nan 8.360 nan 0.000 0.449 114 L N -0.224 121.016 121.223 0.028 0.000 2.465 114 L HA -0.103 4.237 4.340 -0.000 0.000 0.224 114 L C 2.310 179.203 176.870 0.039 0.000 1.145 114 L CA 0.504 55.362 54.840 0.029 0.000 0.834 114 L CB -0.359 41.722 42.059 0.036 0.000 0.944 114 L HN 0.100 nan 8.230 nan 0.000 0.451 115 Y N 1.552 121.815 120.300 -0.063 0.000 2.153 115 Y HA -0.227 4.323 4.550 -0.000 0.000 0.289 115 Y C 2.910 178.775 175.900 -0.058 0.000 1.119 115 Y CA 1.655 59.716 58.100 -0.065 0.000 1.116 115 Y CB 0.057 38.461 38.460 -0.093 0.000 1.004 115 Y HN 0.071 nan 8.280 nan 0.000 0.501 116 R N 0.464 121.002 120.500 0.063 0.000 2.148 116 R HA -0.189 4.151 4.340 -0.000 0.000 0.227 116 R C 2.109 178.381 176.300 -0.047 0.000 1.103 116 R CA 1.671 57.769 56.100 -0.004 0.000 0.983 116 R CB -0.794 29.516 30.300 0.017 0.000 0.874 116 R HN 0.439 nan 8.270 nan 0.000 0.451 117 Q N 1.110 120.886 119.800 -0.040 0.000 2.197 117 Q HA -0.189 4.151 4.340 -0.000 0.000 0.207 117 Q C 1.225 177.184 176.000 -0.069 0.000 0.984 117 Q CA 1.894 57.672 55.803 -0.043 0.000 0.869 117 Q CB 0.142 28.864 28.738 -0.027 0.000 0.906 117 Q HN 0.538 nan 8.270 nan 0.000 0.426 118 K N -0.991 119.338 120.400 -0.118 0.000 2.121 118 K HA 0.038 4.358 4.320 -0.000 0.000 0.203 118 K C 1.985 178.483 176.600 -0.170 0.000 1.041 118 K CA 0.800 56.998 56.287 -0.148 0.000 0.969 118 K CB 0.184 32.562 32.500 -0.203 0.000 0.799 118 K HN -0.022 nan 8.250 nan 0.000 0.456 119 V N 2.574 122.338 119.914 -0.250 0.000 2.688 119 V HA -0.212 3.908 4.120 -0.000 0.000 0.256 119 V C 2.037 178.071 176.094 -0.101 0.000 1.084 119 V CA 1.622 63.789 62.300 -0.221 0.000 1.103 119 V CB -0.511 31.114 31.823 -0.331 0.000 0.688 119 V HN 0.313 nan 8.190 nan 0.000 0.480 120 E N 0.554 120.711 120.200 -0.073 0.000 2.001 120 E HA -0.123 4.227 4.350 -0.000 0.000 0.193 120 E C -0.238 176.336 176.600 -0.044 0.000 0.994 120 E CA 1.620 57.994 56.400 -0.044 0.000 0.815 120 E CB -1.130 28.551 29.700 -0.031 0.000 0.770 120 E HN 0.513 nan 8.360 nan 0.000 0.453 121 P HA -0.102 nan 4.420 nan 0.000 0.234 121 P C 1.498 178.769 177.300 -0.048 0.000 1.167 121 P CA 0.607 63.682 63.100 -0.041 0.000 0.763 121 P CB -0.035 31.643 31.700 -0.038 0.000 0.835 122 L N -0.449 120.735 121.223 -0.065 0.000 2.265 122 L HA -0.053 4.287 4.340 -0.000 0.000 0.215 122 L C 1.885 178.727 176.870 -0.047 0.000 1.117 122 L CA 1.730 56.530 54.840 -0.068 0.000 0.782 122 L CB -0.126 41.871 42.059 -0.104 0.000 0.914 122 L HN -0.179 nan 8.230 nan 0.000 0.441 123 R N -2.039 118.438 120.500 -0.039 0.000 2.541 123 R HA 0.356 4.696 4.340 -0.000 0.000 0.332 123 R C 1.571 177.859 176.300 -0.020 0.000 0.951 123 R CA 0.712 56.796 56.100 -0.026 0.000 1.136 123 R CB -0.205 30.081 30.300 -0.024 0.000 1.449 123 R HN 0.234 nan 8.270 nan 0.000 0.531 124 A N 1.385 124.192 122.820 -0.021 0.000 2.121 124 A HA -0.138 4.181 4.320 -0.000 0.000 0.218 124 A C 1.567 179.144 177.584 -0.012 0.000 1.154 124 A CA 1.317 53.344 52.037 -0.016 0.000 0.679 124 A CB 0.033 19.023 19.000 -0.017 0.000 0.795 124 A HN 0.246 nan 8.150 nan 0.000 0.458 125 E N 0.342 120.535 120.200 -0.012 0.000 2.030 125 E HA 0.023 4.373 4.350 -0.000 0.000 0.189 125 E C 1.481 178.078 176.600 -0.006 0.000 0.974 125 E CA 0.853 57.248 56.400 -0.008 0.000 0.807 125 E CB -0.568 29.126 29.700 -0.010 0.000 0.771 125 E HN 0.464 nan 8.360 nan 0.000 0.451 126 L N 1.252 122.471 121.223 -0.007 0.000 2.558 126 L HA 0.075 4.415 4.340 -0.000 0.000 0.225 126 L C 2.436 179.303 176.870 -0.005 0.000 1.128 126 L CA 0.442 55.278 54.840 -0.005 0.000 0.868 126 L CB -0.279 41.776 42.059 -0.007 0.000 1.006 126 L HN 0.240 nan 8.230 nan 0.000 0.454 127 Q N -0.333 119.463 119.800 -0.007 0.000 2.187 127 Q HA -0.141 4.199 4.340 -0.000 0.000 0.199 127 Q C 1.507 177.504 176.000 -0.005 0.000 0.957 127 Q CA 1.032 56.831 55.803 -0.006 0.000 0.857 127 Q CB 0.032 28.766 28.738 -0.007 0.000 0.929 127 Q HN 0.322 nan 8.270 nan 0.000 0.453 128 E N 0.778 120.976 120.200 -0.003 0.000 2.140 128 E HA 0.012 4.362 4.350 -0.000 0.000 0.191 128 E C 1.857 178.460 176.600 0.005 0.000 0.973 128 E CA 1.152 57.553 56.400 0.001 0.000 0.829 128 E CB -0.073 29.628 29.700 0.001 0.000 0.781 128 E HN 0.547 nan 8.360 nan 0.000 0.466 129 G N 0.655 109.459 108.800 0.006 0.000 3.141 129 G HA2 0.157 4.117 3.960 -0.000 0.000 0.218 129 G HA3 0.157 4.117 3.960 -0.000 0.000 0.218 129 G C 1.455 176.361 174.900 0.009 0.000 1.170 129 G CA 0.497 45.604 45.100 0.012 0.000 0.769 129 G HN 0.258 nan 8.290 nan 0.000 0.546 130 A N 1.158 123.979 122.820 0.001 0.000 2.024 130 A HA -0.050 4.270 4.320 -0.000 0.000 0.220 130 A C 2.257 179.832 177.584 -0.015 0.000 1.164 130 A CA 0.979 53.012 52.037 -0.007 0.000 0.643 130 A CB -0.247 18.746 19.000 -0.012 0.000 0.806 130 A HN 0.356 nan 8.150 nan 0.000 0.451 131 R N -0.687 119.808 120.500 -0.009 0.000 2.323 131 R HA -0.006 4.334 4.340 -0.000 0.000 0.198 131 R C 2.109 178.442 176.300 0.054 0.000 0.988 131 R CA 0.699 56.789 56.100 -0.018 0.000 1.041 131 R CB -0.096 30.206 30.300 0.003 0.000 0.926 131 R HN 0.780 nan 8.270 nan 0.000 0.476 132 Q N 0.902 120.745 119.800 0.071 0.000 2.036 132 Q HA -0.094 4.246 4.340 -0.000 0.000 0.195 132 Q C 1.464 177.512 176.000 0.081 0.000 0.971 132 Q CA 0.897 56.770 55.803 0.117 0.000 0.826 132 Q CB 0.262 29.039 28.738 0.065 0.000 0.896 132 Q HN -0.012 nan 8.270 nan 0.000 0.449 133 K N 0.794 121.211 120.400 0.027 0.000 2.152 133 K HA -0.113 4.207 4.320 -0.000 0.000 0.206 133 K C 2.077 178.662 176.600 -0.024 0.000 1.048 133 K CA 0.854 57.145 56.287 0.007 0.000 0.933 133 K CB -0.280 32.220 32.500 -0.001 0.000 0.721 133 K HN 0.341 nan 8.250 nan 0.000 0.447 134 L N 0.050 121.226 121.223 -0.077 0.000 2.362 134 L HA -0.141 4.199 4.340 -0.000 0.000 0.219 134 L C 1.966 178.691 176.870 -0.242 0.000 1.134 134 L CA 0.759 55.506 54.840 -0.154 0.000 0.807 134 L CB -0.405 41.536 42.059 -0.196 0.000 0.927 134 L HN 0.238 nan 8.230 nan 0.000 0.447 135 H N -0.259 118.810 119.070 -0.002 0.000 2.548 135 H HA 0.034 4.590 4.556 -0.000 0.000 0.268 135 H C 1.171 176.498 175.328 -0.002 0.000 0.975 135 H CA 0.614 56.661 56.048 -0.002 0.000 1.195 135 H CB 0.376 30.136 29.762 -0.002 0.000 1.397 135 H HN 0.480 nan 8.280 nan 0.000 0.572 136 E N 0.170 120.412 120.200 0.070 0.000 2.463 136 E HA 0.135 4.485 4.350 -0.000 0.000 0.193 136 E C 1.007 177.616 176.600 0.015 0.000 1.041 136 E CA -0.007 56.418 56.400 0.041 0.000 0.879 136 E CB 0.773 30.493 29.700 0.033 0.000 0.997 136 E HN 0.343 nan 8.360 nan 0.000 0.478 137 L N -0.877 120.344 121.223 -0.003 0.000 2.598 137 L HA 0.048 4.388 4.340 -0.000 0.000 0.205 137 L C 2.181 179.038 176.870 -0.020 0.000 1.054 137 L CA -0.085 54.747 54.840 -0.014 0.000 0.934 137 L CB -0.184 41.861 42.059 -0.023 0.000 1.704 137 L HN -0.043 nan 8.230 nan 0.000 0.491 138 Q N 1.403 121.177 119.800 -0.043 0.000 2.119 138 Q HA -0.197 4.143 4.340 -0.000 0.000 0.201 138 Q C 1.283 177.275 176.000 -0.013 0.000 0.972 138 Q CA 1.753 57.531 55.803 -0.041 0.000 0.847 138 Q CB 0.235 28.924 28.738 -0.082 0.000 0.903 138 Q HN 0.387 nan 8.270 nan 0.000 0.433 139 E N -0.116 120.088 120.200 0.007 0.000 2.516 139 E HA -0.049 4.301 4.350 -0.000 0.000 0.199 139 E C 0.897 177.508 176.600 0.018 0.000 1.069 139 E CA 0.548 56.966 56.400 0.029 0.000 0.876 139 E CB 0.269 30.008 29.700 0.066 0.000 0.843 139 E HN 0.257 nan 8.360 nan 0.000 0.530 140 K N -0.745 119.661 120.400 0.009 0.000 2.440 140 K HA 0.197 4.517 4.320 -0.000 0.000 0.207 140 K C 1.177 177.777 176.600 0.000 0.000 1.112 140 K CA -0.079 56.212 56.287 0.006 0.000 1.036 140 K CB 0.574 33.078 32.500 0.008 0.000 0.935 140 K HN 0.080 nan 8.250 nan 0.000 0.564 141 L N 2.171 123.392 121.223 -0.003 0.000 2.549 141 L HA -0.128 4.212 4.340 -0.000 0.000 0.229 141 L C 2.226 179.093 176.870 -0.004 0.000 1.158 141 L CA 0.861 55.697 54.840 -0.005 0.000 0.842 141 L CB -0.425 41.629 42.059 -0.009 0.000 0.952 141 L HN 0.204 nan 8.230 nan 0.000 0.452 142 S N 0.311 116.009 115.700 -0.002 0.000 2.329 142 S HA -0.003 4.467 4.470 -0.000 0.000 0.215 142 S C -0.458 174.139 174.600 -0.005 0.000 1.031 142 S CA 0.629 58.827 58.200 -0.003 0.000 0.985 142 S CB -1.803 61.396 63.200 -0.001 0.000 0.917 142 S HN 0.237 nan 8.310 nan 0.000 0.441 143 P HA 0.141 nan 4.420 nan 0.000 0.229 143 P C 1.245 178.542 177.300 -0.006 0.000 1.160 143 P CA 0.630 63.727 63.100 -0.005 0.000 0.777 143 P CB -0.151 31.548 31.700 -0.002 0.000 0.814 144 L N -1.738 119.482 121.223 -0.004 0.000 2.375 144 L HA 0.184 4.524 4.340 -0.000 0.000 0.215 144 L C 2.250 179.117 176.870 -0.006 0.000 1.108 144 L CA 1.247 56.084 54.840 -0.004 0.000 0.830 144 L CB -0.516 41.541 42.059 -0.002 0.000 0.959 144 L HN 0.074 nan 8.230 nan 0.000 0.457 145 G N -1.288 107.507 108.800 -0.008 0.000 2.485 145 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.192 145 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.192 145 G C 1.032 175.925 174.900 -0.013 0.000 1.368 145 G CA 0.115 45.210 45.100 -0.009 0.000 0.685 145 G HN 0.098 nan 8.290 nan 0.000 0.608 146 E N 1.389 121.582 120.200 -0.012 0.000 2.301 146 E HA -0.187 4.163 4.350 -0.000 0.000 0.202 146 E C 1.798 178.386 176.600 -0.019 0.000 1.017 146 E CA 2.059 58.451 56.400 -0.013 0.000 0.831 146 E CB 0.043 29.737 29.700 -0.010 0.000 0.742 146 E HN 0.645 nan 8.360 nan 0.000 0.491 147 E N -2.313 117.873 120.200 -0.023 0.000 2.641 147 E HA 0.153 4.503 4.350 -0.000 0.000 0.224 147 E C 1.331 177.904 176.600 -0.046 0.000 0.951 147 E CA 0.037 56.418 56.400 -0.032 0.000 1.102 147 E CB -0.342 29.342 29.700 -0.027 0.000 1.091 147 E HN 0.168 nan 8.360 nan 0.000 0.507 148 M N 0.859 120.434 119.600 -0.041 0.000 2.394 148 M HA 0.252 4.732 4.480 -0.000 0.000 0.266 148 M C 2.129 178.395 176.300 -0.056 0.000 1.098 148 M CA 1.045 56.315 55.300 -0.050 0.000 1.149 148 M CB -0.013 32.572 32.600 -0.024 0.000 1.369 148 M HN 0.174 nan 8.290 nan 0.000 0.450 149 R N -0.001 120.477 120.500 -0.037 0.000 2.143 149 R HA -0.270 4.070 4.340 -0.000 0.000 0.239 149 R C 1.541 177.812 176.300 -0.048 0.000 1.126 149 R CA 2.713 58.794 56.100 -0.032 0.000 0.927 149 R CB -0.990 29.298 30.300 -0.021 0.000 0.860 149 R HN 0.380 nan 8.270 nan 0.000 0.433 150 D N -0.735 119.633 120.400 -0.054 0.000 2.264 150 D HA -0.139 4.501 4.640 -0.000 0.000 0.208 150 D C 2.110 178.351 176.300 -0.100 0.000 0.966 150 D CA 1.026 54.990 54.000 -0.060 0.000 0.864 150 D CB -0.003 40.769 40.800 -0.047 0.000 0.933 150 D HN 0.339 nan 8.370 nan 0.000 0.499 151 R N 0.122 120.531 120.500 -0.152 0.000 2.193 151 R HA -0.069 4.271 4.340 -0.000 0.000 0.229 151 R C 1.870 177.905 176.300 -0.442 0.000 1.110 151 R CA 1.215 57.130 56.100 -0.308 0.000 0.988 151 R CB -0.140 29.963 30.300 -0.328 0.000 0.871 151 R HN 0.107 nan 8.270 nan 0.000 0.458 152 A N 1.256 123.962 122.820 -0.191 0.000 1.933 152 A HA -0.170 4.150 4.320 -0.000 0.000 0.218 152 A C 2.227 179.815 177.584 0.006 0.000 1.175 152 A CA 1.441 53.463 52.037 -0.024 0.000 0.628 152 A CB -0.524 18.484 19.000 0.014 0.000 0.814 152 A HN 0.459 nan 8.150 nan 0.000 0.444 153 R N -0.735 119.744 120.500 -0.035 0.000 2.075 153 R HA 0.066 4.406 4.340 -0.000 0.000 0.226 153 R C 2.303 178.588 176.300 -0.024 0.000 1.114 153 R CA 1.102 57.192 56.100 -0.017 0.000 0.972 153 R CB -0.349 29.936 30.300 -0.025 0.000 0.869 153 R HN 0.402 nan 8.270 nan 0.000 0.437 154 A N 0.814 123.588 122.820 -0.078 0.000 2.024 154 A HA -0.191 4.129 4.320 -0.000 0.000 0.220 154 A C 1.650 179.231 177.584 -0.006 0.000 1.164 154 A CA 1.401 53.398 52.037 -0.068 0.000 0.643 154 A CB -0.696 18.240 19.000 -0.108 0.000 0.806 154 A HN 0.411 nan 8.150 nan 0.000 0.451 155 H N -0.494 118.573 119.070 -0.006 0.000 2.293 155 H HA 0.030 4.586 4.556 -0.000 0.000 0.300 155 H C 0.541 175.865 175.328 -0.006 0.000 1.082 155 H CA 1.891 57.936 56.048 -0.005 0.000 1.308 155 H CB -0.466 29.293 29.762 -0.004 0.000 1.375 155 H HN 0.507 nan 8.280 nan 0.000 0.495 156 V N -0.199 119.794 119.914 0.131 0.000 2.757 156 V HA 0.329 4.449 4.120 -0.000 0.000 0.262 156 V C -1.339 174.777 176.094 0.037 0.000 0.971 156 V CA -1.023 61.316 62.300 0.065 0.000 0.906 156 V CB 1.750 33.606 31.823 0.055 0.000 1.056 156 V HN 0.085 nan 8.190 nan 0.000 0.489 157 D N 3.565 123.975 120.400 0.016 0.000 2.619 157 D HA 0.730 5.370 4.640 -0.000 0.000 0.241 157 D C 0.519 176.816 176.300 -0.005 0.000 1.087 157 D CA -0.023 53.982 54.000 0.009 0.000 0.851 157 D CB 2.613 43.412 40.800 -0.002 0.000 1.474 157 D HN 0.881 nan 8.370 nan 0.000 0.478 158 A N 3.760 126.576 122.820 -0.006 0.000 3.076 158 A HA 0.248 4.567 4.320 -0.000 0.000 0.269 158 A C 0.165 177.734 177.584 -0.026 0.000 1.916 158 A CA -0.245 51.782 52.037 -0.016 0.000 1.492 158 A CB -1.454 17.540 19.000 -0.011 0.000 1.000 158 A HN 0.625 nan 8.150 nan 0.000 0.615 159 L N 0.826 122.029 121.223 -0.033 0.000 3.505 159 L HA -0.218 4.122 4.340 -0.000 0.000 0.392 159 L C 1.572 178.395 176.870 -0.079 0.000 1.042 159 L CA 0.988 55.798 54.840 -0.050 0.000 0.788 159 L CB -0.475 41.555 42.059 -0.048 0.000 1.235 159 L HN 0.755 nan 8.230 nan 0.000 0.694 160 R N 1.131 121.571 120.500 -0.101 0.000 4.750 160 R HA 0.041 4.381 4.340 -0.000 0.000 0.163 160 R C -0.177 175.916 176.300 -0.344 0.000 2.099 160 R CA 0.074 56.062 56.100 -0.186 0.000 1.621 160 R CB -1.040 29.176 30.300 -0.141 0.000 1.341 160 R HN 0.469 nan 8.270 nan 0.000 0.819 161 T N 2.275 116.670 114.554 -0.265 0.000 2.771 161 T HA 0.157 4.507 4.350 -0.000 0.000 0.291 161 T C -0.324 174.227 174.700 -0.247 0.000 0.954 161 T CA -0.501 61.446 62.100 -0.255 0.000 1.045 161 T CB 0.539 69.343 68.868 -0.108 0.000 0.917 161 T HN 0.424 nan 8.240 nan 0.000 0.484 162 H N 2.660 121.727 119.070 -0.004 0.000 2.483 162 H HA 0.274 4.830 4.556 -0.000 0.000 0.338 162 H C 0.590 175.920 175.328 0.003 0.000 1.152 162 H CA -0.900 55.149 56.048 0.002 0.000 1.264 162 H CB 1.265 31.027 29.762 0.001 0.000 1.510 162 H HN 0.360 nan 8.280 nan 0.000 0.530 163 L N 0.824 122.132 121.223 0.141 0.000 2.552 163 L HA 0.160 4.500 4.340 -0.000 0.000 0.227 163 L C 0.914 177.833 176.870 0.082 0.000 1.146 163 L CA 0.760 55.650 54.840 0.084 0.000 0.858 163 L CB -0.085 42.013 42.059 0.065 0.000 0.969 163 L HN 0.620 nan 8.230 nan 0.000 0.451 164 A N -2.193 120.686 122.820 0.098 0.000 2.574 164 A HA 0.647 4.967 4.320 -0.000 0.000 0.297 164 A C -2.053 175.537 177.584 0.009 0.000 1.062 164 A CA -0.852 51.231 52.037 0.077 0.000 0.686 164 A CB 0.761 19.851 19.000 0.150 0.000 1.285 164 A HN -0.131 nan 8.150 nan 0.000 0.403 165 P HA -0.134 nan 4.420 nan 0.000 0.216 165 P C -0.098 177.026 177.300 -0.294 0.000 1.150 165 P CA 1.317 64.269 63.100 -0.247 0.000 0.843 165 P CB -0.215 31.226 31.700 -0.431 0.000 0.787 166 Y N 0.573 120.830 120.300 -0.070 0.000 2.733 166 Y HA 0.114 4.664 4.550 -0.000 0.000 0.359 166 Y C 1.684 177.497 175.900 -0.145 0.000 1.242 166 Y CA 0.431 58.479 58.100 -0.086 0.000 1.715 166 Y CB -0.843 37.586 38.460 -0.051 0.000 1.365 166 Y HN 0.120 nan 8.280 nan 0.000 0.488 167 S N -1.071 114.561 115.700 -0.113 0.000 6.155 167 S HA 0.084 4.553 4.470 -0.000 0.000 0.106 167 S C -0.436 174.033 174.600 -0.218 0.000 1.181 167 S CA -0.576 57.451 58.200 -0.288 0.000 1.352 167 S CB 0.395 63.105 63.200 -0.817 0.000 2.017 167 S HN 0.305 nan 8.310 nan 0.000 0.611 168 D N 3.000 123.247 120.400 -0.255 0.000 2.425 168 D HA 0.221 4.861 4.640 -0.000 0.000 0.247 168 D C -0.389 175.887 176.300 -0.039 0.000 1.147 168 D CA 0.347 54.297 54.000 -0.083 0.000 0.879 168 D CB 0.768 41.564 40.800 -0.007 0.000 1.179 168 D HN 0.466 nan 8.370 nan 0.000 0.456 169 E N 3.586 123.777 120.200 -0.014 0.000 2.044 169 E HA 0.246 4.596 4.350 -0.000 0.000 0.282 169 E C -1.115 175.487 176.600 0.004 0.000 1.031 169 E CA -0.336 56.063 56.400 -0.002 0.000 0.824 169 E CB 0.272 29.973 29.700 0.001 0.000 1.076 169 E HN 0.378 nan 8.360 nan 0.000 0.395 170 L N 4.954 126.179 121.223 0.004 0.000 2.381 170 L HA 0.591 4.931 4.340 -0.000 0.000 0.268 170 L C -0.238 176.635 176.870 0.005 0.000 0.997 170 L CA -0.886 53.959 54.840 0.007 0.000 0.818 170 L CB 1.861 43.926 42.059 0.010 0.000 1.310 170 L HN 0.495 nan 8.230 nan 0.000 0.416 171 R N 2.552 123.055 120.500 0.005 0.000 2.643 171 R HA 0.330 4.670 4.340 -0.000 0.000 0.269 171 R C -1.295 175.007 176.300 0.003 0.000 1.037 171 R CA -0.823 55.279 56.100 0.003 0.000 0.894 171 R CB 1.351 31.652 30.300 0.003 0.000 1.238 171 R HN 0.628 nan 8.270 nan 0.000 0.459 172 Q N 2.428 122.229 119.800 0.002 0.000 2.469 172 Q HA -0.115 4.225 4.340 -0.000 0.000 0.317 172 Q C 0.063 176.063 176.000 0.001 0.000 1.224 172 Q CA 0.439 56.243 55.803 0.001 0.000 1.014 172 Q CB 0.437 29.175 28.738 -0.000 0.000 1.297 172 Q HN 0.741 nan 8.270 nan 0.000 0.456 173 R N 0.439 120.939 120.500 0.001 0.000 2.080 173 R HA -0.117 4.223 4.340 -0.000 0.000 0.236 173 R C 1.971 178.272 176.300 0.001 0.000 1.137 173 R CA 1.806 57.907 56.100 0.001 0.000 0.943 173 R CB -0.702 29.598 30.300 0.000 0.000 0.846 173 R HN 0.681 nan 8.270 nan 0.000 0.431 174 L N 0.123 121.346 121.223 0.000 0.000 2.416 174 L HA 0.296 4.636 4.340 -0.000 0.000 0.216 174 L C 0.519 177.388 176.870 -0.001 0.000 1.098 174 L CA 0.539 55.378 54.840 -0.001 0.000 0.840 174 L CB -0.309 41.749 42.059 -0.001 0.000 0.981 174 L HN 0.030 nan 8.230 nan 0.000 0.462 175 A N -1.207 121.612 122.820 -0.000 0.000 2.304 175 A HA 0.663 4.983 4.320 -0.000 0.000 0.271 175 A C 1.018 178.602 177.584 -0.000 0.000 1.091 175 A CA 0.362 52.399 52.037 -0.000 0.000 0.812 175 A CB 0.451 19.451 19.000 0.000 0.000 1.056 175 A HN 1.006 nan 8.150 nan 0.000 0.489 176 A N 0.414 123.234 122.820 -0.000 0.000 1.931 176 A HA -0.197 4.123 4.320 -0.000 0.000 0.255 176 A C 1.782 179.366 177.584 -0.000 0.000 1.690 176 A CA 1.293 53.330 52.037 0.000 0.000 1.086 176 A CB -1.723 17.278 19.000 0.000 0.000 1.387 176 A HN 1.163 nan 8.150 nan 0.000 0.678 177 R N 0.618 121.118 120.500 -0.000 0.000 2.120 177 R HA -0.003 4.337 4.340 -0.000 0.000 0.234 177 R C 2.091 178.390 176.300 -0.002 0.000 1.123 177 R CA 2.050 58.149 56.100 -0.001 0.000 0.975 177 R CB -0.410 29.889 30.300 -0.001 0.000 0.866 177 R HN 0.711 nan 8.270 nan 0.000 0.446 178 L N -0.290 120.931 121.223 -0.002 0.000 2.102 178 L HA -0.039 4.301 4.340 -0.000 0.000 0.202 178 L C 2.075 178.943 176.870 -0.003 0.000 1.076 178 L CA 1.147 55.985 54.840 -0.004 0.000 0.761 178 L CB -0.341 41.715 42.059 -0.004 0.000 0.921 178 L HN 0.122 nan 8.230 nan 0.000 0.444 179 E N 0.758 120.957 120.200 -0.002 0.000 2.106 179 E HA -0.143 4.207 4.350 -0.000 0.000 0.192 179 E C 2.283 178.883 176.600 -0.001 0.000 0.984 179 E CA 1.192 57.592 56.400 -0.002 0.000 0.806 179 E CB -0.254 29.445 29.700 -0.001 0.000 0.750 179 E HN 0.422 nan 8.360 nan 0.000 0.458 180 A N 0.680 123.500 122.820 0.000 0.000 1.908 180 A HA -0.165 4.155 4.320 -0.000 0.000 0.218 180 A C 2.173 179.757 177.584 0.001 0.000 1.181 180 A CA 1.265 53.303 52.037 0.001 0.000 0.627 180 A CB -0.560 18.441 19.000 0.001 0.000 0.818 180 A HN 0.290 nan 8.150 nan 0.000 0.445 181 L N -1.077 120.146 121.223 -0.000 0.000 2.270 181 L HA 0.051 4.391 4.340 -0.000 0.000 0.210 181 L C 2.292 179.160 176.870 -0.003 0.000 1.104 181 L CA 1.598 56.437 54.840 -0.001 0.000 0.804 181 L CB -0.173 41.883 42.059 -0.004 0.000 0.937 181 L HN 0.383 nan 8.230 nan 0.000 0.450 182 K N -0.225 120.173 120.400 -0.004 0.000 2.211 182 K HA -0.197 4.123 4.320 -0.000 0.000 0.203 182 K C 1.878 178.478 176.600 -0.001 0.000 1.050 182 K CA 1.625 57.909 56.287 -0.004 0.000 0.945 182 K CB 0.095 32.592 32.500 -0.005 0.000 0.732 182 K HN 0.654 nan 8.250 nan 0.000 0.451 183 E N -0.703 119.498 120.200 0.002 0.000 2.057 183 E HA -0.089 4.261 4.350 -0.000 0.000 0.190 183 E C 1.143 177.748 176.600 0.008 0.000 0.969 183 E CA 0.669 57.072 56.400 0.005 0.000 0.812 183 E CB -0.301 29.401 29.700 0.004 0.000 0.777 183 E HN 0.242 nan 8.360 nan 0.000 0.455 184 N N 0.440 119.145 118.700 0.008 0.000 2.398 184 N HA 0.053 4.793 4.740 -0.000 0.000 0.188 184 N C 1.263 176.782 175.510 0.014 0.000 1.122 184 N CA 0.382 53.439 53.050 0.012 0.000 0.866 184 N CB 0.660 39.153 38.487 0.011 0.000 0.970 184 N HN 0.316 nan 8.380 nan 0.000 0.462 185 G N 0.404 109.209 108.800 0.009 0.000 2.645 185 G HA2 0.027 3.987 3.960 -0.000 0.000 0.207 185 G HA3 0.027 3.987 3.960 -0.000 0.000 0.207 185 G C 1.428 176.333 174.900 0.008 0.000 1.145 185 G CA 0.561 45.665 45.100 0.007 0.000 0.831 185 G HN 0.234 nan 8.290 nan 0.000 0.563 186 G N 1.704 110.508 108.800 0.005 0.000 2.808 186 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.225 186 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.225 186 G C 2.020 176.934 174.900 0.025 0.000 1.210 186 G CA 2.289 47.395 45.100 0.010 0.000 0.777 186 G HN 0.875 nan 8.290 nan 0.000 0.640 187 A N -0.616 122.220 122.820 0.026 0.000 2.067 187 A HA 0.127 4.447 4.320 -0.000 0.000 0.219 187 A C 2.490 180.100 177.584 0.045 0.000 1.158 187 A CA 1.906 53.963 52.037 0.034 0.000 0.661 187 A CB -0.212 18.802 19.000 0.024 0.000 0.801 187 A HN 0.291 nan 8.150 nan 0.000 0.452 188 R N -0.730 119.799 120.500 0.048 0.000 2.127 188 R HA 0.146 4.486 4.340 -0.000 0.000 0.217 188 R C 1.995 178.364 176.300 0.115 0.000 1.074 188 R CA 0.882 57.024 56.100 0.070 0.000 0.991 188 R CB -0.973 29.363 30.300 0.061 0.000 0.895 188 R HN 0.600 nan 8.270 nan 0.000 0.450 189 L N -0.041 121.231 121.223 0.081 0.000 2.083 189 L HA -0.086 4.254 4.340 -0.000 0.000 0.209 189 L C 1.964 178.920 176.870 0.143 0.000 1.083 189 L CA 1.864 56.751 54.840 0.078 0.000 0.752 189 L CB -0.348 41.714 42.059 0.005 0.000 0.899 189 L HN 0.194 nan 8.230 nan 0.000 0.433 190 A N -0.564 122.330 122.820 0.124 0.000 1.898 190 A HA -0.159 4.161 4.320 -0.000 0.000 0.216 190 A C 2.146 179.813 177.584 0.138 0.000 1.181 190 A CA 1.581 53.722 52.037 0.174 0.000 0.620 190 A CB -0.468 18.603 19.000 0.119 0.000 0.819 190 A HN 0.528 nan 8.150 nan 0.000 0.442 191 E N -1.534 118.713 120.200 0.078 0.000 2.285 191 E HA -0.091 4.259 4.350 -0.000 0.000 0.194 191 E C 1.597 178.203 176.600 0.009 0.000 0.997 191 E CA 0.586 56.990 56.400 0.008 0.000 0.845 191 E CB -0.349 29.350 29.700 -0.002 0.000 0.782 191 E HN 0.766 nan 8.360 nan 0.000 0.491 192 Y N 1.080 121.367 120.300 -0.021 0.000 2.181 192 Y HA -0.264 4.286 4.550 -0.000 0.000 0.288 192 Y C 2.568 178.471 175.900 0.005 0.000 1.146 192 Y CA 2.136 60.222 58.100 -0.024 0.000 1.164 192 Y CB -0.300 38.162 38.460 0.003 0.000 0.982 192 Y HN 0.222 nan 8.280 nan 0.000 0.515 193 H N -0.312 118.860 119.070 0.171 0.000 2.319 193 H HA -0.166 4.390 4.556 -0.000 0.000 0.299 193 H C 2.055 177.390 175.328 0.010 0.000 1.092 193 H CA 2.065 58.163 56.048 0.083 0.000 1.302 193 H CB -0.624 29.176 29.762 0.063 0.000 1.373 193 H HN 0.280 nan 8.280 nan 0.000 0.497 194 A N 0.432 123.038 122.820 -0.358 0.000 1.898 194 A HA -0.096 4.224 4.320 -0.000 0.000 0.216 194 A C 2.320 179.753 177.584 -0.252 0.000 1.181 194 A CA 1.746 53.559 52.037 -0.375 0.000 0.620 194 A CB -0.389 18.449 19.000 -0.270 0.000 0.819 194 A HN 0.374 nan 8.150 nan 0.000 0.442 195 K N 0.077 120.303 120.400 -0.290 0.000 2.148 195 K HA 0.117 4.437 4.320 -0.000 0.000 0.204 195 K C 2.063 178.365 176.600 -0.496 0.000 1.050 195 K CA 1.167 57.149 56.287 -0.508 0.000 0.942 195 K CB -0.511 31.597 32.500 -0.653 0.000 0.724 195 K HN 0.426 nan 8.250 nan 0.000 0.446 196 A N -0.151 122.510 122.820 -0.265 0.000 1.845 196 A HA -0.173 4.147 4.320 -0.000 0.000 0.215 196 A C 2.250 179.826 177.584 -0.013 0.000 1.195 196 A CA 2.319 54.307 52.037 -0.080 0.000 0.616 196 A CB -1.223 17.813 19.000 0.059 0.000 0.832 196 A HN 0.310 nan 8.150 nan 0.000 0.443 197 T N -0.325 114.221 114.554 -0.013 0.000 2.737 197 T HA -0.170 4.180 4.350 -0.000 0.000 0.269 197 T C 1.929 176.628 174.700 -0.003 0.000 1.040 197 T CA 1.600 63.702 62.100 0.004 0.000 1.142 197 T CB -0.228 68.618 68.868 -0.035 0.000 0.861 197 T HN 0.532 nan 8.240 nan 0.000 0.456 198 E N 0.595 120.778 120.200 -0.030 0.000 2.001 198 E HA -0.141 4.209 4.350 -0.000 0.000 0.193 198 E C 2.161 178.830 176.600 0.116 0.000 0.994 198 E CA 1.334 57.751 56.400 0.029 0.000 0.815 198 E CB -0.317 29.393 29.700 0.015 0.000 0.770 198 E HN 0.496 nan 8.360 nan 0.000 0.453 199 H N 0.497 119.541 119.070 -0.044 0.000 2.421 199 H HA -0.037 4.519 4.556 -0.000 0.000 0.298 199 H C 2.114 177.430 175.328 -0.022 0.000 1.087 199 H CA 1.054 57.078 56.048 -0.040 0.000 1.330 199 H CB -0.304 29.421 29.762 -0.061 0.000 1.388 199 H HN 0.156 nan 8.280 nan 0.000 0.526 200 L N 0.065 121.358 121.223 0.116 0.000 2.418 200 L HA -0.023 4.317 4.340 -0.000 0.000 0.218 200 L C 2.369 179.270 176.870 0.051 0.000 1.125 200 L CA 0.891 55.774 54.840 0.071 0.000 0.835 200 L CB -0.264 41.835 42.059 0.067 0.000 0.953 200 L HN 0.253 nan 8.230 nan 0.000 0.454 201 S N -1.718 114.011 115.700 0.049 0.000 2.387 201 S HA -0.179 4.291 4.470 -0.000 0.000 0.226 201 S C 2.011 176.626 174.600 0.025 0.000 1.026 201 S CA 1.422 59.643 58.200 0.035 0.000 0.972 201 S CB -0.547 62.672 63.200 0.032 0.000 0.814 201 S HN 0.273 nan 8.310 nan 0.000 0.477 202 T N 2.007 116.576 114.554 0.024 0.000 2.849 202 T HA 0.084 4.434 4.350 -0.000 0.000 0.270 202 T C 1.460 176.159 174.700 -0.002 0.000 1.066 202 T CA 1.453 63.556 62.100 0.005 0.000 1.130 202 T CB -0.568 68.293 68.868 -0.013 0.000 0.864 202 T HN 0.461 nan 8.240 nan 0.000 0.481 203 L N -0.148 121.078 121.223 0.004 0.000 2.341 203 L HA 0.144 4.484 4.340 -0.000 0.000 0.214 203 L C 2.652 179.526 176.870 0.006 0.000 1.115 203 L CA 0.596 55.437 54.840 0.002 0.000 0.820 203 L CB -0.273 41.791 42.059 0.008 0.000 0.944 203 L HN 0.166 nan 8.230 nan 0.000 0.452 204 S N -0.359 115.348 115.700 0.011 0.000 2.501 204 S HA -0.097 4.373 4.470 -0.000 0.000 0.220 204 S C 1.749 176.354 174.600 0.008 0.000 0.997 204 S CA 0.402 58.609 58.200 0.012 0.000 0.919 204 S CB 0.086 63.296 63.200 0.017 0.000 0.778 204 S HN 0.325 nan 8.310 nan 0.000 0.523 205 E N 1.603 121.806 120.200 0.006 0.000 2.219 205 E HA -0.078 4.272 4.350 -0.000 0.000 0.198 205 E C 0.605 177.206 176.600 0.001 0.000 0.998 205 E CA 1.159 57.561 56.400 0.004 0.000 0.818 205 E CB 0.169 29.869 29.700 0.001 0.000 0.741 205 E HN 0.164 nan 8.360 nan 0.000 0.477 206 K N -0.601 119.800 120.400 0.000 0.000 2.896 206 K HA 0.379 4.699 4.320 -0.000 0.000 0.210 206 K C -0.024 176.577 176.600 0.001 0.000 1.116 206 K CA 0.230 56.516 56.287 -0.001 0.000 1.050 206 K CB 0.831 33.329 32.500 -0.004 0.000 0.812 206 K HN 0.102 nan 8.250 nan 0.000 0.462 207 A N 1.437 124.259 122.820 0.004 0.000 3.267 207 A HA 0.439 4.759 4.320 -0.000 0.000 0.157 207 A C -0.366 177.220 177.584 0.004 0.000 1.939 207 A CA 0.420 52.459 52.037 0.005 0.000 1.087 207 A CB -0.070 18.934 19.000 0.007 0.000 1.824 207 A HN 0.285 nan 8.150 nan 0.000 0.821 208 K N -2.816 117.586 120.400 0.004 0.000 4.594 208 K HA -0.083 4.237 4.320 -0.000 0.000 0.887 208 K C -2.441 174.161 176.600 0.003 0.000 2.502 208 K CA 0.667 56.956 56.287 0.003 0.000 1.440 208 K CB -1.816 30.685 32.500 0.002 0.000 2.620 208 K HN 0.723 nan 8.250 nan 0.000 0.217 209 P HA 0.517 nan 4.420 nan 0.000 0.345 209 P C -0.503 176.799 177.300 0.002 0.000 1.344 209 P CA 0.328 63.429 63.100 0.002 0.000 0.803 209 P CB 0.731 32.432 31.700 0.001 0.000 1.876 210 A N -1.941 120.880 122.820 0.001 0.000 2.551 210 A HA 0.466 4.786 4.320 -0.000 0.000 0.252 210 A C 1.025 178.609 177.584 0.001 0.000 1.199 210 A CA 0.620 52.657 52.037 0.001 0.000 0.972 210 A CB -0.627 18.373 19.000 0.000 0.000 1.153 210 A HN 0.639 nan 8.150 nan 0.000 0.559 211 L N -3.916 117.308 121.223 0.001 0.000 2.462 211 L HA -0.249 4.091 4.340 -0.000 0.000 0.463 211 L C 0.605 177.474 176.870 -0.001 0.000 0.716 211 L CA 2.296 57.136 54.840 0.000 0.000 2.997 211 L CB -1.668 40.392 42.059 0.001 0.000 0.811 211 L HN 0.106 nan 8.230 nan 0.000 0.710 212 E N 0.214 120.413 120.200 -0.001 0.000 2.250 212 E HA -0.087 4.263 4.350 -0.000 0.000 0.192 212 E C 1.338 177.936 176.600 -0.003 0.000 0.986 212 E CA 0.642 57.041 56.400 -0.002 0.000 0.849 212 E CB -0.046 29.652 29.700 -0.002 0.000 0.797 212 E HN 0.673 nan 8.360 nan 0.000 0.482 213 D N 0.736 121.135 120.400 -0.002 0.000 2.265 213 D HA -0.151 4.489 4.640 -0.000 0.000 0.208 213 D C 1.895 178.194 176.300 -0.001 0.000 0.977 213 D CA 0.864 54.863 54.000 -0.001 0.000 0.871 213 D CB 0.189 40.989 40.800 0.000 0.000 0.925 213 D HN 0.268 nan 8.370 nan 0.000 0.485 214 L N -2.207 119.015 121.223 -0.001 0.000 2.221 214 L HA 0.277 4.617 4.340 -0.000 0.000 0.202 214 L C 1.748 178.614 176.870 -0.006 0.000 1.074 214 L CA 0.227 55.066 54.840 -0.002 0.000 0.795 214 L CB -0.383 41.676 42.059 0.001 0.000 0.960 214 L HN -0.296 nan 8.230 nan 0.000 0.458 215 R N 1.552 122.047 120.500 -0.008 0.000 2.346 215 R HA 0.044 4.384 4.340 -0.000 0.000 0.225 215 R C 1.824 178.114 176.300 -0.017 0.000 0.987 215 R CA 0.289 56.381 56.100 -0.013 0.000 1.106 215 R CB -0.395 29.899 30.300 -0.011 0.000 1.090 215 R HN 0.662 nan 8.270 nan 0.000 0.502 216 Q N -0.483 119.308 119.800 -0.015 0.000 2.297 216 Q HA 0.022 4.362 4.340 -0.000 0.000 0.203 216 Q C 1.171 177.158 176.000 -0.021 0.000 0.931 216 Q CA 1.723 57.516 55.803 -0.016 0.000 0.885 216 Q CB -0.030 28.701 28.738 -0.011 0.000 0.991 216 Q HN 0.198 nan 8.270 nan 0.000 0.498 217 G N 1.321 110.109 108.800 -0.020 0.000 3.088 217 G HA2 0.140 4.100 3.960 -0.000 0.000 0.217 217 G HA3 0.140 4.100 3.960 -0.000 0.000 0.217 217 G C 1.302 176.182 174.900 -0.034 0.000 1.159 217 G CA -0.254 44.833 45.100 -0.021 0.000 0.760 217 G HN 0.137 nan 8.290 nan 0.000 0.550 218 L N 1.207 122.402 121.223 -0.046 0.000 1.932 218 L HA -0.136 4.204 4.340 -0.000 0.000 0.217 218 L C 3.090 179.894 176.870 -0.109 0.000 1.077 218 L CA 2.174 56.968 54.840 -0.078 0.000 0.765 218 L CB -1.350 40.663 42.059 -0.077 0.000 0.888 218 L HN 0.448 nan 8.230 nan 0.000 0.433 219 L N -1.060 120.105 121.223 -0.096 0.000 2.103 219 L HA -0.165 4.175 4.340 -0.000 0.000 0.215 219 L C -0.233 176.585 176.870 -0.087 0.000 1.080 219 L CA 1.562 56.343 54.840 -0.098 0.000 0.764 219 L CB -2.866 39.152 42.059 -0.068 0.000 0.890 219 L HN 0.213 nan 8.230 nan 0.000 0.435 220 P HA -0.070 nan 4.420 nan 0.000 0.217 220 P C 1.968 179.241 177.300 -0.045 0.000 1.151 220 P CA 1.308 64.381 63.100 -0.044 0.000 0.828 220 P CB 0.019 31.702 31.700 -0.028 0.000 0.788 221 V N -0.746 119.136 119.914 -0.054 0.000 2.719 221 V HA -0.106 4.014 4.120 -0.000 0.000 0.252 221 V C 2.464 178.489 176.094 -0.115 0.000 1.065 221 V CA 1.151 63.430 62.300 -0.036 0.000 1.086 221 V CB -0.994 30.821 31.823 -0.014 0.000 0.700 221 V HN -0.025 nan 8.190 nan 0.000 0.467 222 L N -0.334 120.715 121.223 -0.290 0.000 2.375 222 L HA 0.061 4.401 4.340 -0.000 0.000 0.215 222 L C 2.265 178.928 176.870 -0.344 0.000 1.108 222 L CA 1.446 55.887 54.840 -0.666 0.000 0.830 222 L CB -0.288 41.415 42.059 -0.593 0.000 0.959 222 L HN 0.361 nan 8.230 nan 0.000 0.457 223 E N -1.033 119.084 120.200 -0.139 0.000 2.102 223 E HA -0.123 4.227 4.350 -0.000 0.000 0.190 223 E C 2.281 178.873 176.600 -0.014 0.000 0.971 223 E CA 0.937 57.305 56.400 -0.053 0.000 0.821 223 E CB 0.120 29.793 29.700 -0.046 0.000 0.777 223 E HN 0.450 nan 8.360 nan 0.000 0.460 224 S N 0.808 116.504 115.700 -0.007 0.000 2.359 224 S HA -0.285 4.185 4.470 -0.000 0.000 0.223 224 S C 1.972 176.581 174.600 0.015 0.000 1.039 224 S CA 1.230 59.431 58.200 0.001 0.000 1.042 224 S CB -1.180 62.026 63.200 0.010 0.000 0.915 224 S HN 0.527 nan 8.310 nan 0.000 0.439 225 F N 2.904 122.779 119.950 -0.125 0.000 2.085 225 F HA -0.322 4.205 4.527 -0.000 0.000 0.299 225 F C 2.460 178.042 175.800 -0.362 0.000 1.096 225 F CA 2.073 59.976 58.000 -0.161 0.000 1.227 225 F CB -0.233 38.745 39.000 -0.037 0.000 0.983 225 F HN 0.234 nan 8.300 nan 0.000 0.482 226 K N 0.718 121.221 120.400 0.172 0.000 2.155 226 K HA -0.079 4.241 4.320 -0.000 0.000 0.203 226 K C 1.757 178.203 176.600 -0.257 0.000 1.052 226 K CA 1.577 57.903 56.287 0.065 0.000 0.948 226 K CB -0.543 32.050 32.500 0.156 0.000 0.728 226 K HN 0.403 nan 8.250 nan 0.000 0.448 227 V N -1.278 118.498 119.914 -0.230 0.000 3.052 227 V HA -0.028 4.092 4.120 -0.000 0.000 0.254 227 V C 1.860 177.768 176.094 -0.309 0.000 1.100 227 V CA 1.362 63.549 62.300 -0.189 0.000 1.112 227 V CB -0.628 31.145 31.823 -0.084 0.000 0.738 227 V HN 0.362 nan 8.190 nan 0.000 0.469 228 S N 1.416 116.828 115.700 -0.480 0.000 2.441 228 S HA -0.235 4.235 4.470 -0.000 0.000 0.242 228 S C 1.497 175.911 174.600 -0.310 0.000 1.018 228 S CA 1.987 59.938 58.200 -0.416 0.000 0.988 228 S CB -1.195 61.766 63.200 -0.398 0.000 0.778 228 S HN 0.648 nan 8.310 nan 0.000 0.498 229 F N 2.772 122.728 119.950 0.010 0.000 2.802 229 F HA 0.301 4.828 4.527 -0.000 0.000 0.300 229 F C 2.002 177.822 175.800 0.033 0.000 1.168 229 F CA -0.833 57.175 58.000 0.014 0.000 1.433 229 F CB -0.815 38.200 39.000 0.024 0.000 1.115 229 F HN 0.222 nan 8.300 nan 0.000 0.582 230 L N 0.276 121.553 121.223 0.091 0.000 2.349 230 L HA -0.150 4.190 4.340 -0.000 0.000 0.220 230 L C 2.192 179.089 176.870 0.045 0.000 1.130 230 L CA 1.786 56.669 54.840 0.071 0.000 0.791 230 L CB -2.321 39.750 42.059 0.019 0.000 0.918 230 L HN 0.293 nan 8.230 nan 0.000 0.444 231 S N 0.972 116.686 115.700 0.024 0.000 2.389 231 S HA -0.278 4.192 4.470 -0.000 0.000 0.231 231 S C 1.911 176.454 174.600 -0.096 0.000 1.052 231 S CA 3.135 61.320 58.200 -0.024 0.000 1.053 231 S CB -0.808 62.385 63.200 -0.011 0.000 0.886 231 S HN 1.372 nan 8.310 nan 0.000 0.456 232 A N 0.913 123.639 122.820 -0.155 0.000 1.282 232 A HA -0.308 4.012 4.320 -0.000 0.000 0.226 232 A C 1.471 178.625 177.584 -0.717 0.000 0.465 232 A CA 2.365 54.093 52.037 -0.515 0.000 1.095 232 A CB -1.792 17.023 19.000 -0.308 0.000 1.470 232 A HN 1.465 nan 8.150 nan 0.000 0.723 233 L N -4.484 116.508 121.223 -0.384 0.000 2.013 233 L HA -0.122 4.218 4.340 -0.000 0.000 0.488 233 L C 0.250 177.013 176.870 -0.178 0.000 0.731 233 L CA 1.040 55.734 54.840 -0.243 0.000 2.934 233 L CB -1.183 40.760 42.059 -0.192 0.000 0.872 233 L HN 0.525 nan 8.230 nan 0.000 0.691 234 E N 1.359 121.449 120.200 -0.183 0.000 1.861 234 E HA 0.204 4.554 4.350 -0.000 0.000 0.263 234 E C 0.926 177.384 176.600 -0.236 0.000 1.137 234 E CA 0.214 56.429 56.400 -0.309 0.000 0.944 234 E CB 0.389 30.044 29.700 -0.074 0.000 1.092 234 E HN 0.278 nan 8.360 nan 0.000 0.420 235 E N 1.826 121.788 120.200 -0.398 0.000 2.661 235 E HA -0.054 4.296 4.350 -0.000 0.000 0.202 235 E C -0.255 176.389 176.600 0.073 0.000 0.911 235 E CA 0.289 56.645 56.400 -0.073 0.000 1.581 235 E CB 0.235 29.899 29.700 -0.060 0.000 1.667 235 E HN 0.518 nan 8.360 nan 0.000 0.911 236 Y N 0.146 120.450 120.300 0.007 0.000 4.841 236 Y HA -0.236 4.314 4.550 -0.000 0.000 0.242 236 Y C 1.187 177.085 175.900 -0.003 0.000 1.002 236 Y CA 1.301 59.404 58.100 0.006 0.000 2.011 236 Y CB -2.206 36.257 38.460 0.005 0.000 1.554 236 Y HN 0.247 nan 8.280 nan 0.000 0.618 237 T N -2.839 111.763 114.554 0.081 0.000 3.028 237 T HA 0.217 4.567 4.350 -0.000 0.000 0.262 237 T C 1.122 175.831 174.700 0.016 0.000 0.916 237 T CA 1.087 63.215 62.100 0.047 0.000 0.873 237 T CB 0.177 69.075 68.868 0.049 0.000 1.232 237 T HN 0.285 nan 8.240 nan 0.000 0.529 238 K N 0.624 121.024 120.400 0.001 0.000 3.467 238 K HA -0.269 4.051 4.320 -0.000 0.000 0.375 238 K C 0.906 177.501 176.600 -0.009 0.000 0.589 238 K CA 1.708 57.988 56.287 -0.011 0.000 1.651 238 K CB -1.258 31.238 32.500 -0.007 0.000 1.135 238 K HN 0.343 nan 8.250 nan 0.000 0.459 239 K N -1.228 119.170 120.400 -0.003 0.000 3.467 239 K HA -0.200 4.120 4.320 -0.000 0.000 0.375 239 K C -0.726 175.872 176.600 -0.004 0.000 0.589 239 K CA 1.845 58.130 56.287 -0.003 0.000 1.651 239 K CB -0.986 31.512 32.500 -0.003 0.000 1.135 239 K HN 0.282 nan 8.250 nan 0.000 0.459 240 L N 2.319 123.539 121.223 -0.006 0.000 2.282 240 L HA 0.166 4.506 4.340 -0.000 0.000 0.287 240 L C 0.727 177.594 176.870 -0.006 0.000 1.075 240 L CA -0.295 54.541 54.840 -0.006 0.000 0.839 240 L CB 0.772 42.826 42.059 -0.008 0.000 1.219 240 L HN 0.162 nan 8.230 nan 0.000 0.434 241 N N 0.774 119.471 118.700 -0.005 0.000 2.501 241 N HA -0.045 4.694 4.740 -0.000 0.000 0.195 241 N C 0.619 176.124 175.510 -0.008 0.000 1.213 241 N CA 0.198 53.244 53.050 -0.007 0.000 0.864 241 N CB 0.240 38.720 38.487 -0.011 0.000 0.999 241 N HN 0.417 nan 8.380 nan 0.000 0.454 242 T N 0.031 114.581 114.554 -0.007 0.000 3.535 242 T HA 0.146 4.496 4.350 -0.000 0.000 0.238 242 T C -0.068 174.627 174.700 -0.009 0.000 0.909 242 T CA 0.154 62.248 62.100 -0.010 0.000 0.928 242 T CB -0.215 68.646 68.868 -0.011 0.000 1.134 242 T HN 0.268 nan 8.240 nan 0.000 0.627 243 Q N 0.000 119.800 119.800 -0.001 0.000 2.315 243 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 243 Q CA 0.000 55.806 55.803 0.005 0.000 1.022 243 Q CB 0.000 28.735 28.738 -0.006 0.000 1.108 243 Q HN 0.000 nan 8.270 nan 0.000 0.481