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 1zye_1_E DATA FIRST_RESID 2 DATA SEQUENCE PAVTQHAPYF KGTAVVSGEF KEISLDDFKG KYLVLFFYPL DFTFVCPTEI DATA SEQUENCE IAFSDKASEF HDVNCEVVAV SVDSHFSHLA WINTPRKNGG LGHMNIALLS DATA SEQUENCE DLTKQISRDY GVLLEGPGLA LRGLFIIDPN GVIKHLSVND LPVGRSVEET DATA SEQUENCE LRLVKAFQFV EA 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.332 177.300 0.053 0.000 1.155 2 P CA 0.000 63.037 63.100 -0.105 0.000 0.800 2 P CB 0.000 31.597 31.700 -0.172 0.000 0.726 3 A N 0.116 122.959 122.820 0.039 0.000 2.486 3 A HA 0.761 5.081 4.320 -0.001 0.000 0.289 3 A C -0.554 177.062 177.584 0.054 0.000 1.176 3 A CA -0.731 51.344 52.037 0.064 0.000 0.757 3 A CB 1.561 20.580 19.000 0.032 0.000 1.337 3 A HN 0.080 nan 8.150 nan 0.000 0.423 4 V N 2.132 122.073 119.914 0.046 0.000 2.229 4 V HA 0.406 4.525 4.120 -0.001 0.000 0.245 4 V C 0.532 176.632 176.094 0.010 0.000 1.243 4 V CA 1.149 63.470 62.300 0.036 0.000 1.176 4 V CB -1.279 30.568 31.823 0.041 0.000 1.323 4 V HN 1.291 nan 8.190 nan 0.000 0.499 5 T N 0.136 114.678 114.554 -0.020 0.000 5.363 5 T HA -0.061 4.289 4.350 -0.001 0.000 0.282 5 T C -0.027 174.605 174.700 -0.115 0.000 1.934 5 T CA -0.570 61.496 62.100 -0.056 0.000 1.062 5 T CB -0.880 67.971 68.868 -0.029 0.000 0.487 5 T HN 0.542 nan 8.240 nan 0.000 0.262 6 Q N 1.035 120.776 119.800 -0.099 0.000 2.204 6 Q HA 0.488 4.828 4.340 -0.001 0.000 0.254 6 Q C -0.497 175.404 176.000 -0.166 0.000 0.981 6 Q CA -0.971 54.757 55.803 -0.125 0.000 0.897 6 Q CB 1.177 29.895 28.738 -0.033 0.000 1.273 6 Q HN 0.478 nan 8.270 nan 0.000 0.464 7 H N 0.134 119.197 119.070 -0.012 0.000 2.815 7 H HA 0.170 4.725 4.556 -0.001 0.000 0.350 7 H C -0.058 175.254 175.328 -0.027 0.000 1.080 7 H CA 0.104 56.146 56.048 -0.010 0.000 1.433 7 H CB 0.602 30.360 29.762 -0.006 0.000 1.432 7 H HN 0.686 nan 8.280 nan 0.000 0.592 8 A N 5.059 127.938 122.820 0.099 0.000 2.462 8 A HA 0.202 4.522 4.320 -0.001 0.000 0.243 8 A C -1.887 175.692 177.584 -0.009 0.000 1.076 8 A CA -1.120 50.931 52.037 0.024 0.000 0.773 8 A CB -0.394 18.707 19.000 0.169 0.000 1.010 8 A HN 0.461 nan 8.150 nan 0.000 0.493 9 P HA 0.025 nan 4.420 nan 0.000 0.267 9 P C -0.435 176.929 177.300 0.108 0.000 1.201 9 P CA 0.266 63.273 63.100 -0.155 0.000 0.775 9 P CB 0.149 31.561 31.700 -0.479 0.000 0.854 10 Y N 3.634 123.947 120.300 0.022 0.000 2.457 10 Y HA 0.330 4.879 4.550 -0.001 0.000 0.341 10 Y C -0.069 175.943 175.900 0.186 0.000 1.240 10 Y CA 0.222 58.340 58.100 0.029 0.000 1.437 10 Y CB 0.065 38.511 38.460 -0.023 0.000 1.328 10 Y HN 0.308 nan 8.280 nan 0.000 0.588 11 F N 3.660 123.219 119.950 -0.651 0.000 2.596 11 F HA 0.666 5.193 4.527 -0.001 0.000 0.311 11 F C -1.522 173.900 175.800 -0.630 0.000 1.116 11 F CA -1.373 56.380 58.000 -0.412 0.000 0.957 11 F CB 1.367 40.291 39.000 -0.128 0.000 1.250 11 F HN 0.395 nan 8.300 nan 0.000 0.444 12 K N 1.853 122.178 120.400 -0.124 0.000 2.444 12 K HA 0.897 5.217 4.320 -0.001 0.000 0.252 12 K C -0.756 175.899 176.600 0.091 0.000 0.993 12 K CA -0.967 55.291 56.287 -0.049 0.000 0.847 12 K CB 2.479 35.003 32.500 0.039 0.000 1.340 12 K HN 1.342 nan 8.250 nan 0.000 0.446 13 G N 0.306 109.147 108.800 0.068 0.000 2.350 13 G HA2 0.047 4.007 3.960 -0.001 0.000 0.304 13 G HA3 0.047 4.007 3.960 -0.001 0.000 0.304 13 G C -1.457 173.441 174.900 -0.003 0.000 1.421 13 G CA -0.897 44.225 45.100 0.038 0.000 0.934 13 G HN 0.384 nan 8.290 nan 0.000 0.632 14 T N 0.870 115.376 114.554 -0.081 0.000 2.794 14 T HA 0.641 4.991 4.350 -0.001 0.000 0.296 14 T C 0.575 175.219 174.700 -0.094 0.000 0.949 14 T CA 0.903 62.883 62.100 -0.199 0.000 1.101 14 T CB 1.147 69.653 68.868 -0.603 0.000 0.905 14 T HN 1.453 nan 8.240 nan 0.000 0.516 15 A N 2.845 125.651 122.820 -0.022 0.000 2.380 15 A HA 0.706 5.026 4.320 -0.001 0.000 0.315 15 A C -0.317 177.347 177.584 0.133 0.000 1.101 15 A CA -0.749 51.329 52.037 0.068 0.000 0.771 15 A CB 1.259 20.298 19.000 0.065 0.000 1.287 15 A HN 0.635 nan 8.150 nan 0.000 0.436 16 V N 3.122 123.149 119.914 0.188 0.000 2.338 16 V HA 0.090 4.210 4.120 -0.001 0.000 0.255 16 V C 1.106 177.252 176.094 0.088 0.000 1.082 16 V CA 0.092 62.516 62.300 0.206 0.000 0.951 16 V CB 0.217 32.178 31.823 0.229 0.000 1.102 16 V HN 0.734 nan 8.190 nan 0.000 0.489 17 V N 3.594 123.551 119.914 0.071 0.000 2.300 17 V HA -0.071 4.049 4.120 -0.001 0.000 0.241 17 V C 1.740 177.843 176.094 0.015 0.000 1.034 17 V CA 1.992 64.317 62.300 0.041 0.000 1.021 17 V CB 0.537 32.385 31.823 0.041 0.000 0.662 17 V HN 0.838 nan 8.190 nan 0.000 0.458 18 S N -0.533 115.170 115.700 0.006 0.000 3.325 18 S HA 0.303 4.772 4.470 -0.001 0.000 0.174 18 S C 1.475 176.068 174.600 -0.012 0.000 0.791 18 S CA 0.390 58.590 58.200 -0.001 0.000 1.138 18 S CB -0.021 63.186 63.200 0.011 0.000 0.696 18 S HN 0.484 nan 8.310 nan 0.000 0.698 19 G N 0.849 109.636 108.800 -0.022 0.000 3.088 19 G HA2 0.298 4.258 3.960 -0.001 0.000 0.217 19 G HA3 0.298 4.258 3.960 -0.001 0.000 0.217 19 G C -0.027 174.783 174.900 -0.149 0.000 1.159 19 G CA -0.015 45.055 45.100 -0.050 0.000 0.760 19 G HN 0.389 nan 8.290 nan 0.000 0.550 20 E N -0.396 119.724 120.200 -0.134 0.000 2.235 20 E HA 0.510 4.859 4.350 -0.001 0.000 0.265 20 E C -1.027 175.509 176.600 -0.107 0.000 0.940 20 E CA -0.981 55.287 56.400 -0.219 0.000 0.819 20 E CB 1.607 31.240 29.700 -0.112 0.000 1.206 20 E HN 0.004 nan 8.360 nan 0.000 0.409 21 F N 1.604 121.522 119.950 -0.053 0.000 2.429 21 F HA 0.384 4.911 4.527 -0.000 0.000 0.348 21 F C 0.393 176.139 175.800 -0.090 0.000 1.109 21 F CA -0.376 57.557 58.000 -0.111 0.000 1.232 21 F CB 0.532 39.415 39.000 -0.195 0.000 1.157 21 F HN 0.203 nan 8.300 nan 0.000 0.564 22 K N 1.391 121.855 120.400 0.107 0.000 2.550 22 K HA 0.217 4.537 4.320 -0.001 0.000 0.252 22 K C -1.170 175.433 176.600 0.005 0.000 0.943 22 K CA -0.633 55.679 56.287 0.041 0.000 0.806 22 K CB 1.385 33.907 32.500 0.037 0.000 1.289 22 K HN 0.416 nan 8.250 nan 0.000 0.435 23 E N 4.094 124.290 120.200 -0.007 0.000 2.299 23 E HA 0.146 4.495 4.350 -0.001 0.000 0.272 23 E C -0.280 176.327 176.600 0.013 0.000 1.043 23 E CA 0.051 56.446 56.400 -0.008 0.000 0.895 23 E CB 0.361 30.057 29.700 -0.006 0.000 1.011 23 E HN 0.531 nan 8.360 nan 0.000 0.432 24 I N -0.218 120.379 120.570 0.044 0.000 2.647 24 I HA 0.557 4.727 4.170 -0.001 0.000 0.295 24 I C -0.251 175.911 176.117 0.075 0.000 1.078 24 I CA -0.735 60.614 61.300 0.081 0.000 1.048 24 I CB 2.256 40.369 38.000 0.188 0.000 1.239 24 I HN 0.282 nan 8.210 nan 0.000 0.421 25 S N 4.782 120.465 115.700 -0.029 0.000 2.667 25 S HA 0.459 4.929 4.470 -0.001 0.000 0.292 25 S C 0.459 174.758 174.600 -0.502 0.000 1.126 25 S CA -0.816 57.174 58.200 -0.350 0.000 0.881 25 S CB 1.913 64.966 63.200 -0.245 0.000 1.132 25 S HN 0.885 nan 8.310 nan 0.000 0.492 26 L N 1.107 121.607 121.223 -1.204 0.000 2.129 26 L HA -0.099 4.241 4.340 -0.001 0.000 0.212 26 L C 1.608 178.419 176.870 -0.097 0.000 1.087 26 L CA 2.167 56.532 54.840 -0.791 0.000 0.757 26 L CB -0.984 40.646 42.059 -0.714 0.000 0.896 26 L HN 0.791 nan 8.230 nan 0.000 0.434 27 D N -0.314 120.048 120.400 -0.063 0.000 2.218 27 D HA -0.179 4.461 4.640 -0.001 0.000 0.204 27 D C 1.558 177.849 176.300 -0.016 0.000 0.976 27 D CA 1.325 55.338 54.000 0.022 0.000 0.853 27 D CB -0.254 40.576 40.800 0.051 0.000 0.939 27 D HN 0.461 nan 8.370 nan 0.000 0.481 28 D N -0.367 119.981 120.400 -0.087 0.000 2.309 28 D HA -0.105 4.534 4.640 -0.001 0.000 0.212 28 D C 1.078 177.089 176.300 -0.481 0.000 0.968 28 D CA 0.491 54.302 54.000 -0.315 0.000 0.882 28 D CB -0.274 40.235 40.800 -0.485 0.000 0.918 28 D HN 0.338 nan 8.370 nan 0.000 0.503 29 F N 0.086 120.018 119.950 -0.029 0.000 2.639 29 F HA 0.194 4.720 4.527 -0.001 0.000 0.302 29 F C 0.929 176.729 175.800 0.000 0.000 1.097 29 F CA -0.833 57.169 58.000 0.004 0.000 1.294 29 F CB 0.138 39.153 39.000 0.024 0.000 1.027 29 F HN -0.362 nan 8.300 nan 0.000 0.550 30 K N 0.959 121.419 120.400 0.101 0.000 2.524 30 K HA 0.276 4.596 4.320 -0.001 0.000 0.279 30 K C 1.309 177.939 176.600 0.050 0.000 0.993 30 K CA 1.115 57.438 56.287 0.060 0.000 1.030 30 K CB 0.127 32.643 32.500 0.028 0.000 0.891 30 K HN 0.376 nan 8.250 nan 0.000 0.488 31 G N 2.905 111.730 108.800 0.042 0.000 2.180 31 G HA2 -0.320 3.640 3.960 -0.001 0.000 0.263 31 G HA3 -0.320 3.640 3.960 -0.001 0.000 0.263 31 G C -0.449 174.499 174.900 0.080 0.000 0.989 31 G CA 1.037 46.165 45.100 0.046 0.000 0.692 31 G HN 0.575 nan 8.290 nan 0.000 0.526 32 K N -1.131 119.331 120.400 0.103 0.000 2.395 32 K HA 0.574 4.894 4.320 -0.001 0.000 0.247 32 K C -0.867 175.833 176.600 0.167 0.000 0.973 32 K CA -1.103 55.293 56.287 0.181 0.000 0.828 32 K CB 1.531 34.157 32.500 0.210 0.000 1.272 32 K HN 0.027 nan 8.250 nan 0.000 0.439 33 Y N 1.091 121.476 120.300 0.142 0.000 2.309 33 Y HA 0.251 4.801 4.550 -0.001 0.000 0.327 33 Y C 0.161 176.139 175.900 0.130 0.000 1.172 33 Y CA -0.212 57.968 58.100 0.133 0.000 1.280 33 Y CB 0.720 39.264 38.460 0.140 0.000 1.234 33 Y HN 0.232 nan 8.280 nan 0.000 0.512 34 L N 3.749 125.086 121.223 0.190 0.000 2.362 34 L HA 0.574 4.913 4.340 -0.001 0.000 0.275 34 L C -1.424 175.474 176.870 0.046 0.000 0.998 34 L CA -0.965 53.901 54.840 0.044 0.000 0.820 34 L CB 1.399 43.377 42.059 -0.134 0.000 1.270 34 L HN 0.342 nan 8.230 nan 0.000 0.415 35 V N 5.940 125.837 119.914 -0.029 0.000 2.277 35 V HA 0.236 4.356 4.120 -0.001 0.000 0.269 35 V C -0.115 175.898 176.094 -0.135 0.000 1.036 35 V CA -0.425 61.850 62.300 -0.042 0.000 0.821 35 V CB 1.332 33.085 31.823 -0.117 0.000 1.052 35 V HN 0.453 nan 8.190 nan 0.000 0.462 36 L N 7.736 128.894 121.223 -0.108 0.000 2.265 36 L HA 0.694 5.034 4.340 -0.001 0.000 0.288 36 L C -0.619 176.166 176.870 -0.143 0.000 1.058 36 L CA 0.035 54.692 54.840 -0.305 0.000 0.809 36 L CB 0.754 42.533 42.059 -0.466 0.000 1.179 36 L HN 0.564 nan 8.230 nan 0.000 0.429 37 F N 3.594 123.226 119.950 -0.530 0.000 2.578 37 F HA 0.717 5.243 4.527 -0.001 0.000 0.311 37 F C -1.696 173.855 175.800 -0.416 0.000 1.094 37 F CA -1.454 56.335 58.000 -0.351 0.000 0.923 37 F CB 0.879 39.686 39.000 -0.322 0.000 1.230 37 F HN 0.214 nan 8.300 nan 0.000 0.450 38 F N 3.500 123.383 119.950 -0.113 0.000 2.450 38 F HA 0.634 5.161 4.527 -0.000 0.000 0.332 38 F C -0.498 175.309 175.800 0.012 0.000 1.093 38 F CA -0.864 57.031 58.000 -0.177 0.000 1.003 38 F CB 1.594 40.541 39.000 -0.088 0.000 1.151 38 F HN 0.624 nan 8.300 nan 0.000 0.474 39 Y N 1.163 121.465 120.300 0.002 0.000 2.581 39 Y HA 0.646 5.195 4.550 -0.001 0.000 0.345 39 Y C -2.732 173.206 175.900 0.063 0.000 1.036 39 Y CA -3.121 55.015 58.100 0.061 0.000 1.042 39 Y CB 0.691 39.179 38.460 0.048 0.000 1.289 39 Y HN 0.223 nan 8.280 nan 0.000 0.471 40 P HA -0.045 nan 4.420 nan 0.000 0.205 40 P C -0.648 176.621 177.300 -0.051 0.000 1.193 40 P CA 1.469 64.591 63.100 0.037 0.000 0.929 40 P CB 0.403 32.149 31.700 0.077 0.000 0.772 41 L N -1.940 119.316 121.223 0.056 0.000 2.434 41 L HA 0.359 4.699 4.340 -0.001 0.000 0.260 41 L C -0.484 176.381 176.870 -0.007 0.000 0.983 41 L CA -1.217 53.609 54.840 -0.024 0.000 0.820 41 L CB 1.931 43.946 42.059 -0.073 0.000 1.361 41 L HN -0.161 nan 8.230 nan 0.000 0.410 42 D N 1.006 121.311 120.400 -0.159 0.000 2.378 42 D HA 0.152 4.792 4.640 -0.001 0.000 0.238 42 D C 0.359 175.997 176.300 -1.104 0.000 1.180 42 D CA 0.494 53.941 54.000 -0.923 0.000 0.895 42 D CB 0.278 40.631 40.800 -0.744 0.000 1.192 42 D HN 0.407 nan 8.370 nan 0.000 0.438 43 F N -2.218 116.563 119.950 -1.948 0.000 3.069 43 F HA -0.252 4.275 4.527 -0.001 0.000 0.285 43 F C 0.950 176.432 175.800 -0.530 0.000 0.827 43 F CA 0.812 58.247 58.000 -0.942 0.000 1.108 43 F CB -2.681 35.969 39.000 -0.582 0.000 1.252 43 F HN 0.217 nan 8.300 nan 0.000 0.483 44 T N -2.848 111.499 114.554 -0.346 0.000 2.907 44 T HA 0.558 4.907 4.350 -0.001 0.000 0.284 44 T C 0.977 175.612 174.700 -0.110 0.000 1.004 44 T CA -0.617 61.250 62.100 -0.388 0.000 1.063 44 T CB 1.050 69.788 68.868 -0.216 0.000 0.992 44 T HN -0.012 nan 8.240 nan 0.000 0.483 45 F N 1.244 121.286 119.950 0.153 0.000 2.293 45 F HA 0.047 4.574 4.527 -0.001 0.000 0.300 45 F C 2.250 178.138 175.800 0.147 0.000 1.086 45 F CA 0.044 58.137 58.000 0.155 0.000 1.375 45 F CB -1.266 37.800 39.000 0.111 0.000 1.045 45 F HN 0.402 nan 8.300 nan 0.000 0.516 46 V N -2.312 117.740 119.914 0.230 0.000 2.788 46 V HA -0.166 3.954 4.120 -0.001 0.000 0.251 46 V C 2.275 178.472 176.094 0.171 0.000 1.068 46 V CA 1.040 63.448 62.300 0.180 0.000 1.090 46 V CB -0.876 31.031 31.823 0.140 0.000 0.710 46 V HN 0.482 nan 8.190 nan 0.000 0.467 47 C N 0.766 120.191 119.300 0.208 0.000 2.467 47 C HA 0.053 4.513 4.460 -0.001 0.000 0.279 47 C C 0.797 175.855 174.990 0.113 0.000 1.347 47 C CA 1.140 60.282 59.018 0.206 0.000 1.748 47 C CB -1.202 26.724 27.740 0.310 0.000 1.977 47 C HN 0.509 nan 8.230 nan 0.000 0.501 48 P HA -0.093 nan 4.420 nan 0.000 0.219 48 P C 1.529 178.755 177.300 -0.124 0.000 1.150 48 P CA 2.251 65.265 63.100 -0.145 0.000 0.814 48 P CB -0.445 31.199 31.700 -0.093 0.000 0.787 49 T N -1.643 112.899 114.554 -0.020 0.000 2.777 49 T HA -0.174 4.176 4.350 -0.001 0.000 0.266 49 T C 1.958 176.650 174.700 -0.014 0.000 1.040 49 T CA 1.231 63.322 62.100 -0.015 0.000 1.141 49 T CB -0.875 68.003 68.868 0.018 0.000 0.868 49 T HN 0.122 nan 8.240 nan 0.000 0.444 50 E N 0.432 120.643 120.200 0.019 0.000 2.106 50 E HA -0.068 4.282 4.350 -0.001 0.000 0.192 50 E C 2.229 178.898 176.600 0.115 0.000 0.984 50 E CA 1.085 57.518 56.400 0.055 0.000 0.806 50 E CB -0.231 29.529 29.700 0.101 0.000 0.750 50 E HN 0.706 nan 8.360 nan 0.000 0.458 51 I N 0.674 121.280 120.570 0.060 0.000 2.252 51 I HA -0.249 3.920 4.170 -0.001 0.000 0.245 51 I C 2.426 178.559 176.117 0.027 0.000 1.102 51 I CA 0.721 62.067 61.300 0.077 0.000 1.385 51 I CB -0.170 37.702 38.000 -0.213 0.000 1.064 51 I HN 0.127 nan 8.210 nan 0.000 0.414 52 I N 0.905 121.432 120.570 -0.072 0.000 2.163 52 I HA -0.339 3.830 4.170 -0.001 0.000 0.243 52 I C 2.822 178.928 176.117 -0.019 0.000 1.085 52 I CA 1.513 62.768 61.300 -0.076 0.000 1.347 52 I CB -0.413 37.528 38.000 -0.100 0.000 1.044 52 I HN 0.206 nan 8.210 nan 0.000 0.408 53 A N 0.488 123.292 122.820 -0.027 0.000 1.927 53 A HA -0.278 4.041 4.320 -0.001 0.000 0.220 53 A C 2.130 179.655 177.584 -0.098 0.000 1.185 53 A CA 1.947 53.938 52.037 -0.077 0.000 0.639 53 A CB -1.167 17.754 19.000 -0.132 0.000 0.820 53 A HN 0.386 nan 8.150 nan 0.000 0.451 54 F N -0.323 119.570 119.950 -0.095 0.000 2.186 54 F HA -0.095 4.432 4.527 -0.001 0.000 0.299 54 F C 2.965 178.747 175.800 -0.030 0.000 1.090 54 F CA 1.511 59.447 58.000 -0.106 0.000 1.307 54 F CB -0.390 38.462 39.000 -0.248 0.000 1.019 54 F HN 0.249 nan 8.300 nan 0.000 0.489 55 S N -0.211 115.577 115.700 0.148 0.000 2.383 55 S HA -0.190 4.280 4.470 -0.001 0.000 0.229 55 S C 1.775 176.426 174.600 0.085 0.000 1.030 55 S CA 1.777 60.024 58.200 0.078 0.000 1.002 55 S CB -0.390 62.804 63.200 -0.010 0.000 0.829 55 S HN 0.285 nan 8.310 nan 0.000 0.467 56 D N 1.404 121.842 120.400 0.064 0.000 2.077 56 D HA -0.034 4.606 4.640 -0.001 0.000 0.197 56 D C 1.679 178.032 176.300 0.088 0.000 0.983 56 D CA 1.025 55.059 54.000 0.056 0.000 0.841 56 D CB -0.324 40.487 40.800 0.017 0.000 0.992 56 D HN 0.408 nan 8.370 nan 0.000 0.450 57 K N 1.282 121.739 120.400 0.096 0.000 2.589 57 K HA 0.164 4.484 4.320 -0.001 0.000 0.192 57 K C 1.678 178.477 176.600 0.331 0.000 1.029 57 K CA 0.168 56.541 56.287 0.143 0.000 1.031 57 K CB 0.080 32.632 32.500 0.086 0.000 0.821 57 K HN 0.030 nan 8.250 nan 0.000 0.502 58 A N 2.311 125.329 122.820 0.331 0.000 1.892 58 A HA -0.267 4.053 4.320 -0.001 0.000 0.218 58 A C 2.473 180.436 177.584 0.631 0.000 1.188 58 A CA 2.479 54.792 52.037 0.459 0.000 0.631 58 A CB -0.719 18.494 19.000 0.354 0.000 0.822 58 A HN 0.472 nan 8.150 nan 0.000 0.447 59 S N -0.134 115.800 115.700 0.389 0.000 2.365 59 S HA -0.292 4.178 4.470 -0.001 0.000 0.225 59 S C 1.720 176.482 174.600 0.269 0.000 1.039 59 S CA 1.594 59.972 58.200 0.298 0.000 1.033 59 S CB -0.712 62.550 63.200 0.102 0.000 0.887 59 S HN 0.649 nan 8.310 nan 0.000 0.447 60 E N 0.736 121.025 120.200 0.149 0.000 2.136 60 E HA -0.200 4.150 4.350 -0.001 0.000 0.208 60 E C 1.662 178.231 176.600 -0.052 0.000 1.035 60 E CA 2.064 58.455 56.400 -0.015 0.000 0.838 60 E CB -0.385 29.219 29.700 -0.160 0.000 0.748 60 E HN 0.667 nan 8.360 nan 0.000 0.459 61 F N -0.508 119.485 119.950 0.072 0.000 2.102 61 F HA -0.160 4.367 4.527 -0.001 0.000 0.298 61 F C 2.369 178.165 175.800 -0.006 0.000 1.105 61 F CA 1.741 59.748 58.000 0.012 0.000 1.239 61 F CB -0.574 38.416 39.000 -0.016 0.000 0.991 61 F HN 0.130 nan 8.300 nan 0.000 0.474 62 H N -0.227 118.993 119.070 0.250 0.000 2.387 62 H HA -0.167 4.388 4.556 -0.001 0.000 0.299 62 H C 1.831 177.224 175.328 0.109 0.000 1.099 62 H CA 1.707 57.855 56.048 0.166 0.000 1.315 62 H CB -0.538 29.304 29.762 0.132 0.000 1.380 62 H HN 0.171 nan 8.280 nan 0.000 0.513 63 D N 0.134 120.649 120.400 0.191 0.000 2.092 63 D HA -0.127 4.513 4.640 -0.001 0.000 0.193 63 D C 1.959 178.293 176.300 0.056 0.000 0.994 63 D CA 1.746 55.803 54.000 0.094 0.000 0.828 63 D CB -0.578 40.249 40.800 0.046 0.000 0.963 63 D HN 0.402 nan 8.370 nan 0.000 0.450 64 V N -0.657 119.270 119.914 0.023 0.000 3.611 64 V HA 0.066 4.186 4.120 -0.001 0.000 0.281 64 V C 0.307 176.416 176.094 0.024 0.000 1.247 64 V CA 0.417 62.709 62.300 -0.013 0.000 1.198 64 V CB -1.413 30.360 31.823 -0.083 0.000 0.977 64 V HN 0.202 nan 8.190 nan 0.000 0.445 65 N N -1.148 117.605 118.700 0.089 0.000 2.814 65 N HA -0.202 4.538 4.740 -0.001 0.000 0.247 65 N C -0.801 174.825 175.510 0.192 0.000 1.089 65 N CA 0.928 54.061 53.050 0.139 0.000 0.682 65 N CB -1.780 36.795 38.487 0.146 0.000 0.970 65 N HN 0.836 nan 8.380 nan 0.000 0.554 66 C N 1.119 120.514 119.300 0.157 0.000 2.481 66 C HA 0.560 5.020 4.460 -0.001 0.000 0.324 66 C C -0.375 174.640 174.990 0.043 0.000 1.170 66 C CA -0.769 58.371 59.018 0.203 0.000 1.361 66 C CB 0.919 28.832 27.740 0.288 0.000 1.977 66 C HN 0.366 nan 8.230 nan 0.000 0.459 67 E N 2.714 122.969 120.200 0.092 0.000 2.318 67 E HA 0.555 4.905 4.350 -0.001 0.000 0.265 67 E C -0.814 175.743 176.600 -0.072 0.000 1.069 67 E CA -0.288 56.126 56.400 0.023 0.000 0.893 67 E CB 1.851 31.760 29.700 0.348 0.000 1.076 67 E HN 0.525 nan 8.360 nan 0.000 0.414 68 V N 1.717 121.564 119.914 -0.111 0.000 2.525 68 V HA 0.283 4.403 4.120 -0.001 0.000 0.299 68 V C -0.640 175.386 176.094 -0.114 0.000 1.034 68 V CA -0.840 61.346 62.300 -0.190 0.000 0.863 68 V CB 1.952 33.602 31.823 -0.290 0.000 0.999 68 V HN 0.423 nan 8.190 nan 0.000 0.423 69 V N 4.756 124.552 119.914 -0.196 0.000 2.531 69 V HA 0.964 5.083 4.120 -0.001 0.000 0.301 69 V C 0.119 175.950 176.094 -0.439 0.000 1.034 69 V CA -0.124 62.028 62.300 -0.247 0.000 0.865 69 V CB 1.581 33.264 31.823 -0.234 0.000 0.995 69 V HN 1.107 nan 8.190 nan 0.000 0.424 70 A N 5.355 127.858 122.820 -0.527 0.000 2.293 70 A HA 0.905 5.225 4.320 -0.001 0.000 0.302 70 A C -0.334 176.820 177.584 -0.716 0.000 1.119 70 A CA -0.048 51.356 52.037 -1.055 0.000 0.823 70 A CB 1.657 20.039 19.000 -1.031 0.000 1.097 70 A HN 2.084 nan 8.150 nan 0.000 0.491 71 V N 1.110 120.539 119.914 -0.808 0.000 2.971 71 V HA 0.862 4.982 4.120 -0.001 0.000 0.309 71 V C -0.546 175.111 176.094 -0.730 0.000 1.130 71 V CA 0.479 62.374 62.300 -0.675 0.000 0.964 71 V CB 2.249 33.550 31.823 -0.871 0.000 1.029 71 V HN 2.028 nan 8.190 nan 0.000 0.427 72 S N 3.231 118.598 115.700 -0.555 0.000 2.588 72 S HA 0.398 4.868 4.470 -0.001 0.000 0.269 72 S C 0.320 174.782 174.600 -0.231 0.000 1.157 72 S CA -0.010 57.848 58.200 -0.570 0.000 0.824 72 S CB 1.092 63.607 63.200 -1.142 0.000 1.126 72 S HN 2.170 nan 8.310 nan 0.000 0.464 73 V N -1.036 118.771 119.914 -0.177 0.000 3.488 73 V HA 0.171 4.291 4.120 -0.001 0.000 0.273 73 V C 0.188 176.202 176.094 -0.134 0.000 1.209 73 V CA 0.695 62.926 62.300 -0.115 0.000 1.179 73 V CB -1.567 30.207 31.823 -0.083 0.000 0.842 73 V HN 0.725 nan 8.190 nan 0.000 0.515 74 D N 1.760 122.048 120.400 -0.187 0.000 2.354 74 D HA 0.280 4.920 4.640 -0.001 0.000 0.247 74 D C 0.551 176.640 176.300 -0.351 0.000 1.138 74 D CA 0.688 54.544 54.000 -0.238 0.000 0.958 74 D CB 1.696 42.359 40.800 -0.227 0.000 1.144 74 D HN 0.603 nan 8.370 nan 0.000 0.458 75 S N 0.330 115.863 115.700 -0.278 0.000 2.573 75 S HA -0.058 4.412 4.470 -0.001 0.000 0.277 75 S C 1.448 175.768 174.600 -0.466 0.000 1.346 75 S CA -0.376 57.645 58.200 -0.298 0.000 1.034 75 S CB 0.466 63.568 63.200 -0.162 0.000 0.879 75 S HN 0.571 nan 8.310 nan 0.000 0.528 76 H N 1.274 120.128 119.070 -0.361 0.000 2.521 76 H HA -0.053 4.503 4.556 -0.001 0.000 0.286 76 H C 1.058 176.216 175.328 -0.284 0.000 1.034 76 H CA 1.024 56.830 56.048 -0.404 0.000 1.278 76 H CB -0.540 28.874 29.762 -0.581 0.000 1.386 76 H HN 0.661 nan 8.280 nan 0.000 0.567 77 F N 1.885 121.616 119.950 -0.365 0.000 2.146 77 F HA -0.097 4.430 4.527 -0.001 0.000 0.298 77 F C 2.914 178.782 175.800 0.113 0.000 1.096 77 F CA 1.056 59.048 58.000 -0.012 0.000 1.275 77 F CB -0.366 38.577 39.000 -0.095 0.000 1.008 77 F HN 0.094 nan 8.300 nan 0.000 0.480 78 S N -1.087 114.727 115.700 0.191 0.000 2.383 78 S HA -0.213 4.257 4.470 -0.001 0.000 0.229 78 S C 1.889 176.666 174.600 0.294 0.000 1.030 78 S CA 1.191 59.546 58.200 0.258 0.000 1.002 78 S CB -0.415 62.867 63.200 0.136 0.000 0.829 78 S HN 0.353 nan 8.310 nan 0.000 0.467 79 H N 0.604 119.778 119.070 0.173 0.000 2.319 79 H HA -0.017 4.539 4.556 -0.001 0.000 0.299 79 H C 2.082 177.547 175.328 0.229 0.000 1.092 79 H CA 1.143 57.305 56.048 0.191 0.000 1.302 79 H CB -0.915 28.942 29.762 0.159 0.000 1.373 79 H HN 0.214 nan 8.280 nan 0.000 0.497 80 L N 0.744 122.205 121.223 0.398 0.000 1.970 80 L HA -0.130 4.210 4.340 -0.001 0.000 0.212 80 L C 2.547 179.607 176.870 0.316 0.000 1.071 80 L CA 2.007 57.041 54.840 0.322 0.000 0.751 80 L CB -1.349 40.915 42.059 0.342 0.000 0.889 80 L HN 0.252 nan 8.230 nan 0.000 0.432 81 A N -1.302 121.749 122.820 0.384 0.000 1.915 81 A HA -0.333 3.986 4.320 -0.001 0.000 0.220 81 A C 2.190 180.095 177.584 0.536 0.000 1.198 81 A CA 2.381 54.691 52.037 0.454 0.000 0.647 81 A CB -1.589 17.739 19.000 0.548 0.000 0.825 81 A HN 0.709 nan 8.150 nan 0.000 0.456 82 W N 0.201 121.604 121.300 0.171 0.000 2.379 82 W HA -0.095 4.565 4.660 -0.000 0.000 0.307 82 W C 2.096 178.610 176.519 -0.007 0.000 1.200 82 W CA 1.000 58.270 57.345 -0.124 0.000 1.297 82 W CB -0.901 28.235 29.460 -0.539 0.000 1.140 82 W HN 0.354 nan 8.180 nan 0.000 0.507 83 I N 1.070 121.746 120.570 0.176 0.000 2.113 83 I HA -0.438 3.732 4.170 -0.001 0.000 0.242 83 I C 1.764 177.936 176.117 0.092 0.000 1.064 83 I CA 1.868 63.197 61.300 0.048 0.000 1.320 83 I CB -0.744 37.289 38.000 0.055 0.000 1.028 83 I HN -0.062 nan 8.210 nan 0.000 0.406 84 N N 0.162 118.963 118.700 0.168 0.000 2.521 84 N HA -0.023 4.716 4.740 -0.001 0.000 0.188 84 N C 0.137 175.753 175.510 0.178 0.000 1.146 84 N CA 0.487 53.631 53.050 0.157 0.000 0.893 84 N CB -0.289 38.294 38.487 0.160 0.000 0.975 84 N HN 0.282 nan 8.380 nan 0.000 0.451 85 T N 3.091 117.784 114.554 0.231 0.000 2.761 85 T HA 0.246 4.595 4.350 -0.001 0.000 0.296 85 T C -2.458 172.318 174.700 0.127 0.000 0.934 85 T CA -1.214 61.027 62.100 0.235 0.000 1.091 85 T CB 1.549 70.666 68.868 0.414 0.000 0.896 85 T HN -0.009 nan 8.240 nan 0.000 0.515 86 P HA 0.224 nan 4.420 nan 0.000 0.268 86 P C 0.771 178.103 177.300 0.055 0.000 1.205 86 P CA -0.395 62.744 63.100 0.065 0.000 0.771 86 P CB 0.695 32.433 31.700 0.064 0.000 0.858 87 R N 2.331 122.842 120.500 0.018 0.000 2.117 87 R HA -0.222 4.117 4.340 -0.001 0.000 0.243 87 R C 2.045 178.366 176.300 0.034 0.000 1.143 87 R CA 1.498 57.598 56.100 0.000 0.000 0.968 87 R CB -0.358 29.930 30.300 -0.020 0.000 0.863 87 R HN 0.519 nan 8.270 nan 0.000 0.444 88 K N 1.021 121.445 120.400 0.040 0.000 2.077 88 K HA -0.181 4.139 4.320 -0.001 0.000 0.213 88 K C 0.416 177.056 176.600 0.068 0.000 1.051 88 K CA 1.837 58.153 56.287 0.047 0.000 0.929 88 K CB -0.104 32.421 32.500 0.043 0.000 0.715 88 K HN 0.308 nan 8.250 nan 0.000 0.451 89 N N -0.367 118.388 118.700 0.092 0.000 2.451 89 N HA 0.090 4.829 4.740 -0.001 0.000 0.264 89 N C 0.566 176.187 175.510 0.184 0.000 1.167 89 N CA 0.696 53.820 53.050 0.122 0.000 0.898 89 N CB 1.092 39.653 38.487 0.124 0.000 1.176 89 N HN 0.449 nan 8.380 nan 0.000 0.507 90 G N -0.310 108.595 108.800 0.176 0.000 2.179 90 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.260 90 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.260 90 G C 0.601 175.676 174.900 0.293 0.000 0.977 90 G CA 0.117 45.368 45.100 0.252 0.000 0.641 90 G HN 0.651 nan 8.290 nan 0.000 0.533 91 G N -0.970 107.949 108.800 0.198 0.000 2.486 91 G HA2 0.517 4.477 3.960 -0.001 0.000 0.272 91 G HA3 0.517 4.477 3.960 -0.001 0.000 0.272 91 G C 1.125 175.787 174.900 -0.396 0.000 1.426 91 G CA 0.105 45.229 45.100 0.039 0.000 1.058 91 G HN 0.541 nan 8.290 nan 0.000 0.531 92 L N -0.377 120.513 121.223 -0.554 0.000 2.609 92 L HA 0.291 4.631 4.340 -0.001 0.000 0.230 92 L C 1.729 178.450 176.870 -0.248 0.000 1.064 92 L CA 0.641 55.148 54.840 -0.555 0.000 0.873 92 L CB -0.447 41.155 42.059 -0.763 0.000 1.139 92 L HN 0.978 nan 8.230 nan 0.000 0.490 93 G N 0.351 109.073 108.800 -0.131 0.000 2.692 93 G HA2 -0.391 3.568 3.960 -0.001 0.000 0.248 93 G HA3 -0.391 3.568 3.960 -0.001 0.000 0.248 93 G C -0.190 174.703 174.900 -0.012 0.000 1.340 93 G CA 0.284 45.369 45.100 -0.026 0.000 0.896 93 G HN 0.543 nan 8.290 nan 0.000 0.570 94 H N -0.800 118.247 119.070 -0.039 0.000 3.152 94 H HA 0.337 4.893 4.556 -0.001 0.000 0.319 94 H C 0.558 175.860 175.328 -0.043 0.000 0.994 94 H CA 1.487 57.517 56.048 -0.031 0.000 1.370 94 H CB 0.237 29.987 29.762 -0.020 0.000 1.322 94 H HN 0.735 nan 8.280 nan 0.000 0.590 95 M N 4.346 123.560 119.600 -0.643 0.000 2.395 95 M HA 0.292 4.772 4.480 -0.001 0.000 0.307 95 M C -0.188 175.818 176.300 -0.489 0.000 1.091 95 M CA -0.312 54.731 55.300 -0.428 0.000 0.919 95 M CB 1.663 34.118 32.600 -0.242 0.000 1.662 95 M HN 0.712 nan 8.290 nan 0.000 0.440 96 N N 3.540 122.099 118.700 -0.236 0.000 2.254 96 N HA 0.253 4.992 4.740 -0.001 0.000 0.190 96 N C -0.393 175.133 175.510 0.026 0.000 1.107 96 N CA 0.387 53.382 53.050 -0.092 0.000 0.869 96 N CB 0.260 38.758 38.487 0.019 0.000 0.983 96 N HN 0.682 nan 8.380 nan 0.000 0.487 97 I N -2.182 118.391 120.570 0.005 0.000 2.693 97 I HA 0.677 4.847 4.170 -0.001 0.000 0.303 97 I C -0.046 176.066 176.117 -0.009 0.000 1.025 97 I CA -1.380 59.944 61.300 0.041 0.000 1.086 97 I CB 1.701 39.719 38.000 0.030 0.000 1.268 97 I HN -0.288 nan 8.210 nan 0.000 0.440 98 A N 4.825 127.654 122.820 0.014 0.000 2.477 98 A HA 0.504 4.824 4.320 -0.001 0.000 0.246 98 A C -0.553 176.976 177.584 -0.092 0.000 1.078 98 A CA -0.095 51.940 52.037 -0.003 0.000 0.770 98 A CB 0.149 19.192 19.000 0.070 0.000 1.011 98 A HN 0.599 nan 8.150 nan 0.000 0.494 99 L N 3.106 124.274 121.223 -0.092 0.000 2.301 99 L HA 0.374 4.714 4.340 -0.001 0.000 0.278 99 L C -0.417 176.402 176.870 -0.084 0.000 1.022 99 L CA -0.196 54.522 54.840 -0.204 0.000 0.854 99 L CB 1.104 42.987 42.059 -0.294 0.000 1.226 99 L HN 0.700 nan 8.230 nan 0.000 0.429 100 L N 2.805 123.953 121.223 -0.125 0.000 2.292 100 L HA 0.508 4.847 4.340 -0.001 0.000 0.284 100 L C 0.354 177.305 176.870 0.136 0.000 1.065 100 L CA 0.427 55.251 54.840 -0.027 0.000 0.806 100 L CB 1.577 43.521 42.059 -0.192 0.000 1.175 100 L HN 0.559 nan 8.230 nan 0.000 0.431 101 S N 2.810 118.597 115.700 0.146 0.000 2.475 101 S HA 0.286 4.756 4.470 -0.001 0.000 0.281 101 S C -0.294 174.296 174.600 -0.016 0.000 1.198 101 S CA -0.497 57.723 58.200 0.033 0.000 1.063 101 S CB 0.336 63.524 63.200 -0.020 0.000 0.972 101 S HN 0.711 nan 8.310 nan 0.000 0.486 102 D N 5.001 125.373 120.400 -0.048 0.000 2.863 102 D HA 0.198 4.837 4.640 -0.001 0.000 0.323 102 D C 1.173 177.450 176.300 -0.039 0.000 1.286 102 D CA -0.291 53.690 54.000 -0.032 0.000 0.921 102 D CB -0.278 40.510 40.800 -0.019 0.000 1.024 102 D HN 0.547 nan 8.370 nan 0.000 0.505 103 L N 0.454 121.654 121.223 -0.038 0.000 2.079 103 L HA -0.134 4.205 4.340 -0.001 0.000 0.210 103 L C 1.775 178.629 176.870 -0.026 0.000 1.081 103 L CA 1.783 56.596 54.840 -0.045 0.000 0.752 103 L CB -0.189 41.851 42.059 -0.030 0.000 0.896 103 L HN 0.368 nan 8.230 nan 0.000 0.433 104 T N -4.724 109.826 114.554 -0.006 0.000 3.169 104 T HA 0.035 4.385 4.350 -0.001 0.000 0.250 104 T C 1.043 175.743 174.700 0.000 0.000 1.111 104 T CA 0.048 62.149 62.100 0.001 0.000 1.010 104 T CB 0.075 68.954 68.868 0.017 0.000 0.984 104 T HN 0.290 nan 8.240 nan 0.000 0.537 105 K N -0.298 120.098 120.400 -0.007 0.000 3.445 105 K HA -0.251 4.069 4.320 -0.001 0.000 0.316 105 K C 1.465 178.069 176.600 0.007 0.000 1.278 105 K CA 1.267 57.549 56.287 -0.009 0.000 0.976 105 K CB -1.046 31.443 32.500 -0.019 0.000 1.238 105 K HN 0.310 nan 8.250 nan 0.000 0.430 106 Q N 0.045 119.861 119.800 0.026 0.000 2.224 106 Q HA 0.000 4.340 4.340 -0.001 0.000 0.203 106 Q C 1.942 177.987 176.000 0.075 0.000 0.970 106 Q CA 1.358 57.187 55.803 0.044 0.000 0.865 106 Q CB 0.061 28.832 28.738 0.055 0.000 0.922 106 Q HN 0.577 nan 8.270 nan 0.000 0.445 107 I N -0.048 120.582 120.570 0.100 0.000 2.400 107 I HA -0.153 4.016 4.170 -0.001 0.000 0.248 107 I C 2.025 178.258 176.117 0.194 0.000 1.109 107 I CA 0.579 61.992 61.300 0.187 0.000 1.425 107 I CB -0.115 37.963 38.000 0.129 0.000 1.094 107 I HN 0.008 nan 8.210 nan 0.000 0.425 108 S N 0.915 116.662 115.700 0.078 0.000 2.382 108 S HA -0.214 4.256 4.470 -0.001 0.000 0.228 108 S C 1.970 176.484 174.600 -0.144 0.000 1.027 108 S CA 1.426 59.520 58.200 -0.175 0.000 0.991 108 S CB -0.422 62.699 63.200 -0.133 0.000 0.823 108 S HN 0.379 nan 8.310 nan 0.000 0.469 109 R N 1.905 122.377 120.500 -0.047 0.000 2.080 109 R HA -0.150 4.190 4.340 -0.001 0.000 0.236 109 R C 1.263 177.535 176.300 -0.046 0.000 1.137 109 R CA 2.105 58.180 56.100 -0.042 0.000 0.943 109 R CB -0.460 29.830 30.300 -0.017 0.000 0.846 109 R HN 0.184 nan 8.270 nan 0.000 0.431 110 D N -0.772 119.619 120.400 -0.015 0.000 2.269 110 D HA -0.109 4.530 4.640 -0.001 0.000 0.208 110 D C 0.980 177.132 176.300 -0.247 0.000 0.963 110 D CA 0.963 54.911 54.000 -0.086 0.000 0.864 110 D CB -0.006 40.766 40.800 -0.046 0.000 0.936 110 D HN 0.371 nan 8.370 nan 0.000 0.505 111 Y N 0.267 120.441 120.300 -0.211 0.000 2.490 111 Y HA 0.233 4.782 4.550 -0.001 0.000 0.281 111 Y C 1.647 177.442 175.900 -0.175 0.000 1.174 111 Y CA 0.152 58.054 58.100 -0.329 0.000 1.295 111 Y CB 0.188 38.312 38.460 -0.561 0.000 1.062 111 Y HN -0.045 nan 8.280 nan 0.000 0.522 112 G N 0.918 109.674 108.800 -0.074 0.000 2.323 112 G HA2 -0.276 3.684 3.960 -0.001 0.000 0.292 112 G HA3 -0.276 3.684 3.960 -0.001 0.000 0.292 112 G C 0.632 175.504 174.900 -0.047 0.000 1.040 112 G CA 0.752 45.825 45.100 -0.046 0.000 0.942 112 G HN 0.646 nan 8.290 nan 0.000 0.506 113 V N -2.875 116.950 119.914 -0.149 0.000 3.380 113 V HA 0.668 4.788 4.120 -0.001 0.000 0.307 113 V C 0.697 176.692 176.094 -0.165 0.000 1.434 113 V CA 0.240 62.432 62.300 -0.181 0.000 1.075 113 V CB 0.628 32.252 31.823 -0.332 0.000 0.954 113 V HN 0.676 nan 8.190 nan 0.000 0.444 114 L N 2.098 123.241 121.223 -0.135 0.000 2.261 114 L HA 0.583 4.923 4.340 -0.001 0.000 0.289 114 L C -0.315 176.519 176.870 -0.060 0.000 1.059 114 L CA -0.405 54.377 54.840 -0.098 0.000 0.816 114 L CB 0.960 42.969 42.059 -0.084 0.000 1.191 114 L HN 0.161 nan 8.230 nan 0.000 0.431 115 L N 5.848 127.043 121.223 -0.047 0.000 2.385 115 L HA 0.183 4.523 4.340 -0.001 0.000 0.281 115 L C 1.503 178.355 176.870 -0.029 0.000 1.106 115 L CA 0.620 55.441 54.840 -0.031 0.000 0.856 115 L CB 0.291 42.337 42.059 -0.022 0.000 1.186 115 L HN 0.682 nan 8.230 nan 0.000 0.453 116 E N 2.729 122.914 120.200 -0.026 0.000 2.106 116 E HA -0.127 4.222 4.350 -0.001 0.000 0.192 116 E C 1.830 178.418 176.600 -0.020 0.000 0.984 116 E CA 1.063 57.449 56.400 -0.023 0.000 0.806 116 E CB 0.119 29.806 29.700 -0.020 0.000 0.750 116 E HN 0.893 nan 8.360 nan 0.000 0.458 117 G N 2.815 111.605 108.800 -0.016 0.000 2.777 117 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.217 117 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.217 117 G C -0.659 174.232 174.900 -0.015 0.000 1.295 117 G CA 1.234 46.326 45.100 -0.013 0.000 0.800 117 G HN 0.321 nan 8.290 nan 0.000 0.637 118 P HA 0.167 nan 4.420 nan 0.000 0.227 118 P C 1.004 178.290 177.300 -0.024 0.000 1.161 118 P CA 1.275 64.365 63.100 -0.018 0.000 0.788 118 P CB 0.026 31.717 31.700 -0.016 0.000 0.822 119 G N 0.322 109.106 108.800 -0.026 0.000 2.204 119 G HA2 -0.118 3.842 3.960 -0.001 0.000 0.244 119 G HA3 -0.118 3.842 3.960 -0.001 0.000 0.244 119 G C -0.253 174.623 174.900 -0.040 0.000 1.062 119 G CA 0.193 45.274 45.100 -0.032 0.000 0.798 119 G HN 0.549 nan 8.290 nan 0.000 0.496 120 L N -3.618 117.581 121.223 -0.040 0.000 2.409 120 L HA 0.990 5.329 4.340 -0.001 0.000 0.255 120 L C 0.076 176.918 176.870 -0.046 0.000 1.027 120 L CA -0.931 53.880 54.840 -0.047 0.000 0.834 120 L CB 1.427 43.460 42.059 -0.043 0.000 1.426 120 L HN 0.815 nan 8.230 nan 0.000 0.411 121 A N 1.482 124.273 122.820 -0.049 0.000 2.316 121 A HA 0.667 4.987 4.320 -0.001 0.000 0.284 121 A C 0.023 177.603 177.584 -0.006 0.000 1.115 121 A CA -0.621 51.384 52.037 -0.052 0.000 0.812 121 A CB 0.699 19.674 19.000 -0.042 0.000 1.064 121 A HN 0.727 nan 8.150 nan 0.000 0.489 122 L N 0.816 122.029 121.223 -0.018 0.000 2.475 122 L HA 0.243 4.583 4.340 -0.001 0.000 0.250 122 L C 0.913 177.839 176.870 0.093 0.000 1.224 122 L CA -0.266 54.591 54.840 0.028 0.000 0.821 122 L CB 0.329 42.390 42.059 0.004 0.000 1.141 122 L HN 0.702 nan 8.230 nan 0.000 0.494 123 R N 0.960 121.530 120.500 0.117 0.000 3.268 123 R HA 0.190 4.530 4.340 -0.001 0.000 0.217 123 R C -0.004 176.390 176.300 0.156 0.000 1.568 123 R CA -0.270 55.940 56.100 0.184 0.000 1.322 123 R CB -0.231 30.172 30.300 0.171 0.000 1.280 123 R HN 0.675 nan 8.270 nan 0.000 0.667 124 G N 1.511 110.431 108.800 0.201 0.000 2.389 124 G HA2 0.534 4.494 3.960 -0.001 0.000 0.328 124 G HA3 0.534 4.494 3.960 -0.001 0.000 0.328 124 G C -1.179 173.849 174.900 0.214 0.000 1.133 124 G CA -0.553 44.609 45.100 0.103 0.000 0.891 124 G HN 0.369 nan 8.290 nan 0.000 0.485 125 L N 1.213 122.386 121.223 -0.082 0.000 2.438 125 L HA 0.722 5.062 4.340 -0.001 0.000 0.270 125 L C -1.524 175.215 176.870 -0.219 0.000 0.972 125 L CA -0.915 53.947 54.840 0.036 0.000 0.831 125 L CB 1.562 43.685 42.059 0.107 0.000 1.273 125 L HN 0.454 nan 8.230 nan 0.000 0.405 126 F N 5.036 125.075 119.950 0.149 0.000 2.495 126 F HA 0.530 5.056 4.527 -0.001 0.000 0.327 126 F C 0.016 175.903 175.800 0.144 0.000 1.103 126 F CA -0.625 57.462 58.000 0.145 0.000 0.949 126 F CB 1.879 40.980 39.000 0.170 0.000 1.142 126 F HN 0.183 nan 8.300 nan 0.000 0.457 127 I N 4.929 125.699 120.570 0.333 0.000 2.307 127 I HA 0.346 4.515 4.170 -0.001 0.000 0.289 127 I C -0.665 175.549 176.117 0.161 0.000 1.021 127 I CA -0.290 61.162 61.300 0.254 0.000 1.224 127 I CB 0.751 38.913 38.000 0.271 0.000 1.376 127 I HN 0.425 nan 8.210 nan 0.000 0.470 128 I N 5.726 126.376 120.570 0.134 0.000 2.354 128 I HA 0.212 4.382 4.170 -0.001 0.000 0.292 128 I C -0.063 175.994 176.117 -0.100 0.000 0.989 128 I CA -0.753 60.574 61.300 0.044 0.000 1.188 128 I CB 1.358 39.403 38.000 0.075 0.000 1.342 128 I HN 0.543 nan 8.210 nan 0.000 0.457 129 D N 7.555 127.808 120.400 -0.245 0.000 2.354 129 D HA 0.203 4.842 4.640 -0.001 0.000 0.247 129 D C -1.859 174.194 176.300 -0.412 0.000 1.138 129 D CA -2.154 51.469 54.000 -0.628 0.000 0.958 129 D CB 0.413 40.905 40.800 -0.513 0.000 1.144 129 D HN 0.178 nan 8.370 nan 0.000 0.458 130 P HA -0.197 nan 4.420 nan 0.000 0.219 130 P C 0.097 177.362 177.300 -0.058 0.000 1.145 130 P CA 1.362 64.361 63.100 -0.169 0.000 0.813 130 P CB -0.062 31.571 31.700 -0.112 0.000 0.771 131 N N -1.593 117.072 118.700 -0.058 0.000 2.270 131 N HA 0.236 4.975 4.740 -0.001 0.000 0.198 131 N C 0.942 176.517 175.510 0.109 0.000 1.117 131 N CA 0.608 53.677 53.050 0.031 0.000 0.845 131 N CB -0.053 38.460 38.487 0.044 0.000 0.980 131 N HN 0.067 nan 8.380 nan 0.000 0.486 132 G N 0.157 108.993 108.800 0.060 0.000 2.160 132 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.244 132 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.244 132 G C -0.300 174.671 174.900 0.118 0.000 1.022 132 G CA -0.051 45.121 45.100 0.119 0.000 0.741 132 G HN 0.149 nan 8.290 nan 0.000 0.508 133 V N 1.293 121.195 119.914 -0.020 0.000 2.427 133 V HA 0.598 4.718 4.120 -0.001 0.000 0.286 133 V C 0.869 176.923 176.094 -0.068 0.000 1.034 133 V CA -0.499 61.724 62.300 -0.128 0.000 0.893 133 V CB 1.538 33.239 31.823 -0.204 0.000 0.982 133 V HN 0.706 nan 8.190 nan 0.000 0.452 134 I N 4.364 124.921 120.570 -0.022 0.000 2.452 134 I HA 0.301 4.471 4.170 -0.001 0.000 0.287 134 I C 0.901 176.999 176.117 -0.032 0.000 1.079 134 I CA 0.597 61.925 61.300 0.046 0.000 1.387 134 I CB 0.520 38.633 38.000 0.189 0.000 1.404 134 I HN 0.449 nan 8.210 nan 0.000 0.522 135 K N 4.754 125.081 120.400 -0.122 0.000 2.334 135 K HA 0.127 4.447 4.320 -0.001 0.000 0.195 135 K C -0.022 176.473 176.600 -0.176 0.000 1.045 135 K CA 0.490 56.571 56.287 -0.343 0.000 1.004 135 K CB -0.210 31.720 32.500 -0.949 0.000 0.837 135 K HN 0.877 nan 8.250 nan 0.000 0.510 136 H N -0.223 118.781 119.070 -0.111 0.000 2.996 136 H HA 0.472 5.028 4.556 -0.001 0.000 0.368 136 H C -1.753 173.599 175.328 0.040 0.000 1.185 136 H CA -1.138 54.939 56.048 0.048 0.000 1.160 136 H CB 1.196 31.062 29.762 0.174 0.000 1.820 136 H HN -0.083 nan 8.280 nan 0.000 0.547 137 L N 1.542 122.339 121.223 -0.710 0.000 2.431 137 L HA 0.780 5.120 4.340 -0.001 0.000 0.266 137 L C -1.190 175.204 176.870 -0.793 0.000 0.978 137 L CA -0.627 53.753 54.840 -0.767 0.000 0.822 137 L CB 2.133 43.843 42.059 -0.582 0.000 1.310 137 L HN 0.494 nan 8.230 nan 0.000 0.409 138 S N 1.649 117.024 115.700 -0.541 0.000 2.501 138 S HA 0.904 5.373 4.470 -0.001 0.000 0.301 138 S C -0.617 173.859 174.600 -0.207 0.000 1.096 138 S CA -0.676 57.385 58.200 -0.230 0.000 1.063 138 S CB 2.036 65.241 63.200 0.008 0.000 1.042 138 S HN 0.532 nan 8.310 nan 0.000 0.494 139 V N 3.606 123.449 119.914 -0.117 0.000 2.482 139 V HA 0.450 4.570 4.120 -0.001 0.000 0.295 139 V C -0.837 175.252 176.094 -0.008 0.000 1.026 139 V CA -0.986 61.276 62.300 -0.063 0.000 0.856 139 V CB 1.710 33.491 31.823 -0.069 0.000 1.001 139 V HN 0.758 nan 8.190 nan 0.000 0.424 140 N N 2.311 121.027 118.700 0.026 0.000 2.443 140 N HA 0.322 5.062 4.740 -0.001 0.000 0.295 140 N C -0.402 175.134 175.510 0.044 0.000 1.076 140 N CA -0.579 52.495 53.050 0.041 0.000 0.919 140 N CB 1.597 40.122 38.487 0.063 0.000 1.176 140 N HN 0.721 nan 8.380 nan 0.000 0.487 141 D N 0.756 121.178 120.400 0.037 0.000 2.370 141 D HA -0.033 4.606 4.640 -0.001 0.000 0.235 141 D C 1.568 177.900 176.300 0.054 0.000 1.228 141 D CA 0.022 54.045 54.000 0.038 0.000 0.884 141 D CB 0.853 41.672 40.800 0.032 0.000 1.201 141 D HN 0.367 nan 8.370 nan 0.000 0.456 142 L N 2.050 123.305 121.223 0.053 0.000 2.034 142 L HA -0.181 4.159 4.340 -0.001 0.000 0.217 142 L C -0.527 176.391 176.870 0.080 0.000 1.077 142 L CA 1.310 56.190 54.840 0.067 0.000 0.769 142 L CB -1.401 40.690 42.059 0.052 0.000 0.890 142 L HN 0.548 nan 8.230 nan 0.000 0.435 143 P HA 0.078 nan 4.420 nan 0.000 0.257 143 P C -0.312 177.035 177.300 0.078 0.000 1.281 143 P CA 0.602 63.748 63.100 0.077 0.000 0.826 143 P CB 0.325 32.065 31.700 0.067 0.000 1.237 144 V N 0.322 120.282 119.914 0.078 0.000 2.444 144 V HA 0.554 4.674 4.120 -0.001 0.000 0.294 144 V C 0.903 177.046 176.094 0.082 0.000 1.022 144 V CA -0.890 61.453 62.300 0.071 0.000 0.850 144 V CB 1.444 33.301 31.823 0.056 0.000 0.992 144 V HN 0.067 nan 8.190 nan 0.000 0.426 145 G N 3.860 112.706 108.800 0.077 0.000 2.491 145 G HA2 0.384 4.343 3.960 -0.001 0.000 0.242 145 G HA3 0.384 4.343 3.960 -0.001 0.000 0.242 145 G C -0.053 174.885 174.900 0.064 0.000 1.266 145 G CA -0.269 44.878 45.100 0.079 0.000 0.844 145 G HN 0.664 nan 8.290 nan 0.000 0.571 146 R N 0.088 120.633 120.500 0.075 0.000 2.615 146 R HA 0.360 4.700 4.340 -0.001 0.000 0.270 146 R C 0.718 177.018 176.300 0.000 0.000 1.081 146 R CA -0.138 55.997 56.100 0.059 0.000 1.154 146 R CB 0.900 31.261 30.300 0.102 0.000 1.063 146 R HN 0.497 nan 8.270 nan 0.000 0.519 147 S N 1.322 117.011 115.700 -0.019 0.000 2.400 147 S HA 0.075 4.545 4.470 -0.001 0.000 0.295 147 S C 1.311 175.818 174.600 -0.156 0.000 1.113 147 S CA -0.778 57.376 58.200 -0.077 0.000 1.064 147 S CB 0.573 63.740 63.200 -0.054 0.000 0.990 147 S HN 0.442 nan 8.310 nan 0.000 0.502 148 V N 5.267 124.988 119.914 -0.321 0.000 2.324 148 V HA -0.125 3.995 4.120 -0.001 0.000 0.250 148 V C 2.671 178.616 176.094 -0.248 0.000 1.060 148 V CA 1.839 63.791 62.300 -0.580 0.000 1.042 148 V CB -0.717 30.670 31.823 -0.727 0.000 0.650 148 V HN 0.731 nan 8.190 nan 0.000 0.450 149 E N -0.005 120.086 120.200 -0.181 0.000 2.058 149 E HA -0.244 4.105 4.350 -0.001 0.000 0.194 149 E C 2.253 178.789 176.600 -0.108 0.000 0.997 149 E CA 1.658 57.976 56.400 -0.138 0.000 0.801 149 E CB -0.315 29.317 29.700 -0.114 0.000 0.746 149 E HN 0.680 nan 8.360 nan 0.000 0.450 150 E N 0.183 120.334 120.200 -0.082 0.000 2.058 150 E HA -0.132 4.217 4.350 -0.001 0.000 0.194 150 E C 1.995 178.571 176.600 -0.039 0.000 0.997 150 E CA 1.978 58.342 56.400 -0.060 0.000 0.801 150 E CB -0.483 29.193 29.700 -0.040 0.000 0.746 150 E HN 0.150 nan 8.360 nan 0.000 0.450 151 T N 1.048 115.612 114.554 0.016 0.000 2.720 151 T HA -0.174 4.176 4.350 -0.001 0.000 0.268 151 T C 1.740 176.541 174.700 0.168 0.000 1.037 151 T CA 1.375 63.548 62.100 0.121 0.000 1.144 151 T CB -0.437 68.593 68.868 0.270 0.000 0.864 151 T HN 0.172 nan 8.240 nan 0.000 0.444 152 L N 1.354 122.631 121.223 0.089 0.000 2.046 152 L HA 0.039 4.379 4.340 -0.001 0.000 0.208 152 L C 2.522 179.292 176.870 -0.166 0.000 1.077 152 L CA 1.725 56.433 54.840 -0.221 0.000 0.747 152 L CB -0.578 41.079 42.059 -0.670 0.000 0.896 152 L HN 0.060 nan 8.230 nan 0.000 0.432 153 R N -0.543 119.878 120.500 -0.131 0.000 2.096 153 R HA -0.203 4.137 4.340 -0.001 0.000 0.240 153 R C 2.333 178.569 176.300 -0.107 0.000 1.139 153 R CA 2.237 58.266 56.100 -0.118 0.000 0.952 153 R CB -0.505 29.729 30.300 -0.109 0.000 0.854 153 R HN 0.465 nan 8.270 nan 0.000 0.436 154 L N 0.123 121.295 121.223 -0.085 0.000 2.046 154 L HA -0.187 4.152 4.340 -0.001 0.000 0.208 154 L C 2.466 179.380 176.870 0.072 0.000 1.077 154 L CA 1.022 55.810 54.840 -0.085 0.000 0.747 154 L CB -0.274 41.726 42.059 -0.098 0.000 0.896 154 L HN 0.086 nan 8.230 nan 0.000 0.432 155 V N -0.316 119.672 119.914 0.124 0.000 2.295 155 V HA -0.307 3.812 4.120 -0.001 0.000 0.246 155 V C 2.465 178.553 176.094 -0.010 0.000 1.049 155 V CA 1.768 64.154 62.300 0.143 0.000 1.024 155 V CB -0.533 31.364 31.823 0.124 0.000 0.648 155 V HN 0.406 nan 8.190 nan 0.000 0.447 156 K N 0.268 120.632 120.400 -0.060 0.000 2.002 156 K HA -0.158 4.162 4.320 -0.001 0.000 0.209 156 K C 2.353 178.954 176.600 0.001 0.000 1.048 156 K CA 1.559 57.809 56.287 -0.062 0.000 0.930 156 K CB -0.534 31.926 32.500 -0.067 0.000 0.714 156 K HN 0.453 nan 8.250 nan 0.000 0.438 157 A N 0.777 123.558 122.820 -0.064 0.000 1.948 157 A HA -0.187 4.133 4.320 -0.001 0.000 0.220 157 A C 1.921 179.419 177.584 -0.144 0.000 1.177 157 A CA 1.522 53.464 52.037 -0.157 0.000 0.636 157 A CB -0.731 18.056 19.000 -0.355 0.000 0.815 157 A HN 0.220 nan 8.150 nan 0.000 0.449 158 F N -0.378 119.603 119.950 0.052 0.000 2.259 158 F HA -0.084 4.443 4.527 -0.001 0.000 0.298 158 F C 2.660 178.545 175.800 0.142 0.000 1.088 158 F CA 1.580 59.650 58.000 0.117 0.000 1.358 158 F CB -0.487 38.630 39.000 0.194 0.000 1.040 158 F HN 0.275 nan 8.300 nan 0.000 0.505 159 Q N -0.990 118.926 119.800 0.194 0.000 2.083 159 Q HA -0.166 4.174 4.340 -0.001 0.000 0.198 159 Q C 2.093 178.198 176.000 0.174 0.000 0.969 159 Q CA 1.344 57.230 55.803 0.137 0.000 0.838 159 Q CB -0.437 28.275 28.738 -0.043 0.000 0.900 159 Q HN 0.316 nan 8.270 nan 0.000 0.436 160 F N 0.680 120.631 119.950 0.003 0.000 2.027 160 F HA -0.273 4.253 4.527 -0.001 0.000 0.297 160 F C 2.100 177.912 175.800 0.020 0.000 1.129 160 F CA 1.491 59.486 58.000 -0.008 0.000 1.195 160 F CB -0.772 38.200 39.000 -0.047 0.000 0.960 160 F HN -0.071 nan 8.300 nan 0.000 0.485 161 V N 0.051 120.181 119.914 0.359 0.000 3.241 161 V HA -0.164 3.956 4.120 -0.001 0.000 0.269 161 V C 1.712 177.932 176.094 0.210 0.000 1.151 161 V CA 1.804 64.245 62.300 0.235 0.000 1.158 161 V CB -0.660 31.230 31.823 0.112 0.000 0.764 161 V HN 0.474 nan 8.190 nan 0.000 0.508 162 E N -0.510 119.822 120.200 0.220 0.000 2.465 162 E HA 0.464 4.814 4.350 -0.001 0.000 0.195 162 E C 0.254 176.935 176.600 0.134 0.000 1.028 162 E CA 0.468 56.979 56.400 0.185 0.000 0.899 162 E CB 0.594 30.434 29.700 0.233 0.000 1.032 162 E HN 0.670 nan 8.360 nan 0.000 0.468 163 A N 0.000 122.890 122.820 0.116 0.000 2.254 163 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 163 A CA 0.000 52.071 52.037 0.056 0.000 0.836 163 A CB 0.000 19.012 19.000 0.020 0.000 0.831 163 A HN 0.000 nan 8.150 nan 0.000 0.486