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 2rjl_1_A DATA FIRST_RESID 25 DATA SEQUENCE GDKPRAHLTV VRQTPTXXXX XQFPALHWEH ELGLAFTKNR MNYTNKFLLI DATA SEQUENCE PESGDYFIYS QVTFRGMXXX XXXXXXXXXX XKPDSITVVI TKVTDSYPEP DATA SEQUENCE TQLLMGTKSV SEVGSNWFQP IYLGAMFSLQ EGDKLMVNVS DISLVDYTKE DATA SEQUENCE DKTFFGAFLL 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 25 G HA2 0.000 nan 3.960 nan 0.000 0.244 25 G HA3 0.000 3.958 3.960 -0.004 0.000 0.244 25 G C 0.000 174.907 174.900 0.012 0.000 0.946 25 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 26 D N 2.375 122.787 120.400 0.019 0.000 3.085 26 D HA 0.234 4.872 4.640 -0.004 0.000 0.243 26 D C 0.075 176.405 176.300 0.050 0.000 1.232 26 D CA -0.067 53.953 54.000 0.034 0.000 0.913 26 D CB -0.203 40.616 40.800 0.031 0.000 1.108 26 D HN 0.325 nan 8.370 nan 0.000 0.468 27 K N 1.041 121.474 120.400 0.057 0.000 2.218 27 K HA 0.295 4.613 4.320 -0.004 0.000 0.276 27 K C -2.510 174.165 176.600 0.125 0.000 1.022 27 K CA -1.884 54.446 56.287 0.071 0.000 0.946 27 K CB 0.561 33.097 32.500 0.059 0.000 1.000 27 K HN 0.045 nan 8.250 nan 0.000 0.468 28 P HA -0.003 nan 4.420 nan 0.000 0.262 28 P C -0.909 176.556 177.300 0.274 0.000 1.182 28 P CA 0.508 63.740 63.100 0.220 0.000 0.761 28 P CB 0.480 32.361 31.700 0.301 0.000 0.795 29 R N 2.055 122.716 120.500 0.268 0.000 2.566 29 R HA 0.798 5.136 4.340 -0.004 0.000 0.271 29 R C -1.433 174.966 176.300 0.165 0.000 1.071 29 R CA -0.764 55.523 56.100 0.312 0.000 0.915 29 R CB 2.409 32.960 30.300 0.418 0.000 1.228 29 R HN 0.457 nan 8.270 nan 0.000 0.449 30 A N 1.452 124.229 122.820 -0.072 0.000 2.520 30 A HA 0.533 4.851 4.320 -0.004 0.000 0.298 30 A C -1.926 175.293 177.584 -0.608 0.000 1.051 30 A CA -0.588 51.166 52.037 -0.472 0.000 0.690 30 A CB 1.558 20.367 19.000 -0.318 0.000 1.281 30 A HN 0.785 nan 8.150 nan 0.000 0.402 31 H N 1.567 119.992 119.070 -1.075 0.000 2.646 31 H HA 0.718 5.272 4.556 -0.003 0.000 0.328 31 H C -1.386 173.669 175.328 -0.455 0.000 0.998 31 H CA -0.407 55.283 56.048 -0.596 0.000 1.225 31 H CB 0.757 30.286 29.762 -0.388 0.000 1.457 31 H HN 0.569 nan 8.280 nan 0.000 0.505 32 L N 4.243 124.990 121.223 -0.794 0.000 2.334 32 L HA 0.590 4.928 4.340 -0.004 0.000 0.273 32 L C 0.074 176.705 176.870 -0.398 0.000 1.013 32 L CA -0.956 53.540 54.840 -0.572 0.000 0.816 32 L CB 2.113 43.726 42.059 -0.744 0.000 1.278 32 L HN 0.734 nan 8.230 nan 0.000 0.431 33 T N -1.324 113.236 114.554 0.010 0.000 2.916 33 T HA 0.526 4.874 4.350 -0.004 0.000 0.292 33 T C -0.358 174.607 174.700 0.441 0.000 1.055 33 T CA -0.715 61.526 62.100 0.236 0.000 1.009 33 T CB 2.146 71.111 68.868 0.161 0.000 1.118 33 T HN 0.293 nan 8.240 nan 0.000 0.497 34 V N 2.065 122.202 119.914 0.371 0.000 2.963 34 V HA 0.588 4.706 4.120 -0.004 0.000 0.306 34 V C 0.128 176.241 176.094 0.032 0.000 1.077 34 V CA 0.329 62.695 62.300 0.110 0.000 1.124 34 V CB 0.826 32.671 31.823 0.036 0.000 0.987 34 V HN 1.060 nan 8.190 nan 0.000 0.487 35 V N 4.080 123.916 119.914 -0.130 0.000 3.160 35 V HA 0.633 4.751 4.120 -0.004 0.000 0.310 35 V C -0.043 175.921 176.094 -0.216 0.000 1.181 35 V CA -1.328 60.922 62.300 -0.085 0.000 1.047 35 V CB 1.582 33.380 31.823 -0.042 0.000 1.068 35 V HN 0.986 nan 8.190 nan 0.000 0.441 36 R N 1.556 121.902 120.500 -0.258 0.000 2.585 36 R HA 0.141 4.479 4.340 -0.004 0.000 0.275 36 R C -0.432 175.594 176.300 -0.458 0.000 1.018 36 R CA -0.128 55.567 56.100 -0.676 0.000 1.072 36 R CB 0.435 30.306 30.300 -0.716 0.000 0.953 36 R HN 0.812 nan 8.270 nan 0.000 0.419 37 Q N 2.352 121.860 119.800 -0.486 0.000 2.261 37 Q HA 0.112 4.450 4.340 -0.004 0.000 0.252 37 Q C -0.270 175.672 176.000 -0.095 0.000 0.915 37 Q CA -0.063 55.534 55.803 -0.343 0.000 0.915 37 Q CB 1.750 30.281 28.738 -0.345 0.000 1.204 37 Q HN 0.700 nan 8.270 nan 0.000 0.421 38 T N -0.003 114.665 114.554 0.190 0.000 2.780 38 T HA 0.486 4.834 4.350 -0.004 0.000 0.294 38 T C -2.135 172.563 174.700 -0.003 0.000 0.949 38 T CA -1.639 60.485 62.100 0.040 0.000 1.074 38 T CB 0.387 69.250 68.868 -0.009 0.000 0.910 38 T HN 0.196 nan 8.240 nan 0.000 0.501 39 P HA 0.316 nan 4.420 nan 0.000 0.265 39 P C -0.097 177.184 177.300 -0.032 0.000 1.187 39 P CA -0.067 63.010 63.100 -0.039 0.000 0.766 39 P CB 0.578 32.254 31.700 -0.039 0.000 0.820 47 F N 5.612 125.561 119.950 -0.002 0.000 2.438 47 F HA 0.344 4.869 4.527 -0.003 0.000 0.360 47 F C -1.676 174.117 175.800 -0.012 0.000 1.118 47 F CA -2.056 55.944 58.000 -0.001 0.000 1.164 47 F CB 0.340 39.341 39.000 0.001 0.000 1.131 47 F HN 0.297 nan 8.300 nan 0.000 0.527 48 P HA 0.200 nan 4.420 nan 0.000 0.272 48 P C -0.794 176.505 177.300 -0.002 0.000 1.223 48 P CA -0.370 62.751 63.100 0.034 0.000 0.784 48 P CB 0.995 32.690 31.700 -0.009 0.000 0.923 49 A N 3.526 126.329 122.820 -0.029 0.000 2.354 49 A HA 0.406 4.724 4.320 -0.004 0.000 0.269 49 A C 0.417 177.926 177.584 -0.125 0.000 1.109 49 A CA -0.634 51.363 52.037 -0.067 0.000 0.800 49 A CB -0.256 18.686 19.000 -0.096 0.000 1.045 49 A HN 0.534 nan 8.150 nan 0.000 0.489 50 L N 2.060 123.165 121.223 -0.196 0.000 2.436 50 L HA 0.363 4.700 4.340 -0.004 0.000 0.265 50 L C 0.495 177.098 176.870 -0.445 0.000 1.168 50 L CA -0.371 54.193 54.840 -0.460 0.000 0.815 50 L CB 0.657 42.250 42.059 -0.777 0.000 1.109 50 L HN 1.010 nan 8.230 nan 0.000 0.462 51 H N -1.150 117.576 119.070 -0.573 0.000 2.670 51 H HA 0.640 5.194 4.556 -0.004 0.000 0.361 51 H C -1.676 173.311 175.328 -0.569 0.000 1.169 51 H CA -1.101 54.734 56.048 -0.355 0.000 1.198 51 H CB 1.038 30.749 29.762 -0.085 0.000 1.700 51 H HN 0.375 nan 8.280 nan 0.000 0.542 52 W N 0.185 121.575 121.300 0.151 0.000 2.962 52 W HA 0.331 4.989 4.660 -0.004 0.000 0.341 52 W C -0.531 175.963 176.519 -0.040 0.000 1.155 52 W CA -0.974 56.315 57.345 -0.094 0.000 1.165 52 W CB 1.793 31.051 29.460 -0.335 0.000 1.435 52 W HN 0.674 nan 8.180 nan 0.000 0.546 53 E N 1.818 122.158 120.200 0.234 0.000 2.344 53 E HA 0.014 4.361 4.350 -0.004 0.000 0.270 53 E C 0.637 177.310 176.600 0.122 0.000 1.021 53 E CA 0.496 57.014 56.400 0.197 0.000 0.887 53 E CB 0.406 30.195 29.700 0.149 0.000 0.997 53 E HN 0.507 nan 8.360 nan 0.000 0.429 54 H N 3.225 122.290 119.070 -0.008 0.000 3.233 54 H HA 0.246 4.800 4.556 -0.003 0.000 0.263 54 H C 0.197 175.558 175.328 0.055 0.000 1.168 54 H CA 0.702 56.718 56.048 -0.053 0.000 1.159 54 H CB 0.329 30.084 29.762 -0.012 0.000 1.593 54 H HN 0.685 nan 8.280 nan 0.000 0.580 55 E N 0.876 120.856 120.200 -0.367 0.000 2.608 55 E HA 0.211 4.559 4.350 -0.004 0.000 0.204 55 E C -0.191 176.369 176.600 -0.067 0.000 0.884 55 E CA -0.281 55.958 56.400 -0.270 0.000 1.533 55 E CB 0.394 29.823 29.700 -0.452 0.000 1.559 55 E HN 0.097 nan 8.360 nan 0.000 0.864 56 L N 1.744 122.952 121.223 -0.024 0.000 2.399 56 L HA 0.505 4.843 4.340 -0.004 0.000 0.266 56 L C 1.288 178.193 176.870 0.058 0.000 1.114 56 L CA 0.302 55.157 54.840 0.025 0.000 0.804 56 L CB 0.933 43.015 42.059 0.038 0.000 1.146 56 L HN 0.472 nan 8.230 nan 0.000 0.451 57 G N 1.504 110.339 108.800 0.059 0.000 2.622 57 G HA2 -0.340 3.617 3.960 -0.004 0.000 0.307 57 G HA3 -0.340 3.617 3.960 -0.004 0.000 0.307 57 G C 0.542 175.503 174.900 0.101 0.000 1.226 57 G CA 0.413 45.556 45.100 0.072 0.000 0.997 57 G HN 0.574 nan 8.290 nan 0.000 0.551 58 L N 1.962 123.267 121.223 0.136 0.000 2.552 58 L HA 0.433 4.770 4.340 -0.004 0.000 0.227 58 L C 2.034 179.098 176.870 0.323 0.000 1.146 58 L CA 0.575 55.534 54.840 0.199 0.000 0.858 58 L CB -0.592 41.581 42.059 0.191 0.000 0.969 58 L HN 0.751 nan 8.230 nan 0.000 0.451 59 A N 0.900 123.856 122.820 0.226 0.000 2.388 59 A HA 0.538 4.856 4.320 -0.004 0.000 0.257 59 A C -0.490 177.223 177.584 0.214 0.000 1.095 59 A CA -0.116 52.011 52.037 0.149 0.000 0.791 59 A CB 0.089 19.114 19.000 0.042 0.000 1.029 59 A HN 0.261 nan 8.150 nan 0.000 0.489 60 F N -0.615 119.366 119.950 0.051 0.000 2.713 60 F HA 0.773 5.298 4.527 -0.003 0.000 0.311 60 F C -0.381 175.452 175.800 0.056 0.000 1.141 60 F CA -0.338 57.680 58.000 0.030 0.000 0.939 60 F CB 1.357 40.379 39.000 0.036 0.000 1.325 60 F HN 0.677 nan 8.300 nan 0.000 0.453 61 T N -0.322 114.398 114.554 0.276 0.000 2.900 61 T HA 0.810 5.157 4.350 -0.004 0.000 0.295 61 T C -1.359 173.539 174.700 0.330 0.000 1.044 61 T CA -0.746 61.489 62.100 0.225 0.000 0.995 61 T CB 2.292 71.282 68.868 0.204 0.000 1.072 61 T HN 1.226 nan 8.240 nan 0.000 0.473 62 K N 0.714 121.291 120.400 0.296 0.000 2.578 62 K HA 0.483 4.801 4.320 -0.004 0.000 0.287 62 K C -1.009 175.698 176.600 0.178 0.000 1.010 62 K CA -1.112 55.311 56.287 0.227 0.000 0.889 62 K CB 0.679 33.309 32.500 0.216 0.000 1.514 62 K HN 0.441 nan 8.250 nan 0.000 0.424 63 N N 0.919 119.696 118.700 0.129 0.000 2.727 63 N HA -0.230 4.508 4.740 -0.004 0.000 0.249 63 N C -0.639 174.939 175.510 0.113 0.000 1.048 63 N CA 1.427 54.542 53.050 0.109 0.000 0.714 63 N CB -0.838 37.714 38.487 0.109 0.000 0.959 63 N HN 0.877 nan 8.380 nan 0.000 0.544 64 R N -4.815 115.749 120.500 0.106 0.000 3.489 64 R HA -0.194 4.144 4.340 -0.004 0.000 0.489 64 R C 0.218 176.578 176.300 0.100 0.000 0.770 64 R CA 1.348 57.505 56.100 0.094 0.000 1.404 64 R CB -1.243 29.107 30.300 0.083 0.000 2.091 64 R HN 0.316 nan 8.270 nan 0.000 0.456 65 M N 1.798 121.470 119.600 0.121 0.000 2.260 65 M HA 0.122 4.600 4.480 -0.004 0.000 0.348 65 M C -0.267 176.097 176.300 0.106 0.000 1.342 65 M CA 0.475 55.838 55.300 0.106 0.000 1.040 65 M CB 0.374 33.041 32.600 0.112 0.000 1.810 65 M HN 0.135 nan 8.290 nan 0.000 0.453 66 N N 4.278 123.030 118.700 0.086 0.000 2.491 66 N HA 0.141 4.879 4.740 -0.004 0.000 0.274 66 N C -2.214 173.360 175.510 0.107 0.000 1.023 66 N CA -0.412 52.692 53.050 0.090 0.000 0.902 66 N CB 0.562 39.079 38.487 0.049 0.000 1.267 66 N HN 0.600 nan 8.380 nan 0.000 0.503 67 Y N 3.285 123.589 120.300 0.007 0.000 2.504 67 Y HA 0.423 4.971 4.550 -0.004 0.000 0.351 67 Y C -0.461 175.406 175.900 -0.056 0.000 0.988 67 Y CA -0.070 58.016 58.100 -0.024 0.000 1.239 67 Y CB 0.487 38.917 38.460 -0.050 0.000 1.128 67 Y HN 0.381 nan 8.280 nan 0.000 0.525 68 T N 6.073 120.304 114.554 -0.539 0.000 2.991 68 T HA 0.241 4.589 4.350 -0.004 0.000 0.303 68 T C -0.544 173.976 174.700 -0.301 0.000 1.015 68 T CA -0.560 61.314 62.100 -0.377 0.000 1.007 68 T CB 0.385 69.176 68.868 -0.127 0.000 1.034 68 T HN 0.737 nan 8.240 nan 0.000 0.446 69 N N 3.635 122.148 118.700 -0.312 0.000 2.740 69 N HA -0.191 4.547 4.740 -0.004 0.000 0.248 69 N C 0.336 175.669 175.510 -0.296 0.000 1.062 69 N CA 1.777 54.722 53.050 -0.174 0.000 0.704 69 N CB -1.237 37.267 38.487 0.030 0.000 0.968 69 N HN 0.976 nan 8.380 nan 0.000 0.547 70 K N -3.693 116.462 120.400 -0.409 0.000 3.553 70 K HA -0.243 4.074 4.320 -0.004 0.000 0.303 70 K C -0.509 175.988 176.600 -0.172 0.000 1.327 70 K CA 1.479 57.649 56.287 -0.195 0.000 0.983 70 K CB -1.758 30.601 32.500 -0.235 0.000 1.275 70 K HN 0.294 nan 8.250 nan 0.000 0.453 71 F N 0.912 120.864 119.950 0.003 0.000 2.450 71 F HA 0.411 4.936 4.527 -0.004 0.000 0.332 71 F C 0.520 176.411 175.800 0.150 0.000 1.093 71 F CA -1.292 56.775 58.000 0.112 0.000 1.003 71 F CB 0.893 39.898 39.000 0.009 0.000 1.151 71 F HN -0.190 nan 8.300 nan 0.000 0.474 72 L N 4.065 125.550 121.223 0.436 0.000 2.315 72 L HA 0.340 4.678 4.340 -0.004 0.000 0.283 72 L C -0.752 176.182 176.870 0.107 0.000 1.089 72 L CA -0.441 54.526 54.840 0.212 0.000 0.833 72 L CB 0.457 42.508 42.059 -0.013 0.000 1.170 72 L HN 0.473 nan 8.230 nan 0.000 0.442 73 L N 6.529 127.785 121.223 0.056 0.000 2.257 73 L HA 0.436 4.774 4.340 -0.004 0.000 0.290 73 L C -0.431 176.411 176.870 -0.046 0.000 1.044 73 L CA -0.076 54.756 54.840 -0.013 0.000 0.810 73 L CB 0.649 42.700 42.059 -0.013 0.000 1.193 73 L HN 0.325 nan 8.230 nan 0.000 0.425 74 I N 8.671 129.178 120.570 -0.105 0.000 2.379 74 I HA 0.222 4.389 4.170 -0.004 0.000 0.290 74 I C -1.429 174.666 176.117 -0.037 0.000 1.063 74 I CA -1.850 59.363 61.300 -0.145 0.000 1.351 74 I CB 0.973 38.797 38.000 -0.292 0.000 1.410 74 I HN 0.536 nan 8.210 nan 0.000 0.505 75 P HA 0.059 nan 4.420 nan 0.000 0.251 75 P C 0.144 177.497 177.300 0.088 0.000 1.223 75 P CA 0.553 63.690 63.100 0.062 0.000 0.796 75 P CB 1.017 32.767 31.700 0.083 0.000 1.068 76 E N -0.438 119.850 120.200 0.147 0.000 2.321 76 E HA 0.319 4.666 4.350 -0.004 0.000 0.281 76 E C -1.048 175.684 176.600 0.219 0.000 0.910 76 E CA -0.523 55.972 56.400 0.157 0.000 0.770 76 E CB 1.568 31.363 29.700 0.157 0.000 1.225 76 E HN -0.262 nan 8.360 nan 0.000 0.417 77 S N 1.568 117.352 115.700 0.140 0.000 2.549 77 S HA 0.673 5.141 4.470 -0.004 0.000 0.283 77 S C 0.128 174.829 174.600 0.167 0.000 1.320 77 S CA 0.508 58.797 58.200 0.148 0.000 1.058 77 S CB 1.204 64.448 63.200 0.075 0.000 0.882 77 S HN 0.718 nan 8.310 nan 0.000 0.498 78 G N 2.010 110.945 108.800 0.226 0.000 2.315 78 G HA2 0.313 4.271 3.960 -0.004 0.000 0.294 78 G HA3 0.313 4.271 3.960 -0.004 0.000 0.294 78 G C -2.420 172.579 174.900 0.164 0.000 1.300 78 G CA -0.911 44.254 45.100 0.109 0.000 0.843 78 G HN 0.506 nan 8.290 nan 0.000 0.527 79 D N 0.371 120.785 120.400 0.024 0.000 2.232 79 D HA 0.522 5.160 4.640 -0.004 0.000 0.242 79 D C -0.929 175.351 176.300 -0.034 0.000 1.093 79 D CA 0.484 54.529 54.000 0.076 0.000 0.845 79 D CB 1.373 42.193 40.800 0.033 0.000 1.124 79 D HN 0.271 nan 8.370 nan 0.000 0.467 80 Y N 0.711 121.035 120.300 0.039 0.000 2.429 80 Y HA 0.326 4.874 4.550 -0.003 0.000 0.342 80 Y C -0.135 175.735 175.900 -0.050 0.000 1.004 80 Y CA -1.262 56.834 58.100 -0.007 0.000 1.075 80 Y CB 1.703 40.160 38.460 -0.005 0.000 1.214 80 Y HN 0.246 nan 8.280 nan 0.000 0.455 81 F N 5.887 125.655 119.950 -0.302 0.000 2.420 81 F HA 0.565 5.090 4.527 -0.003 0.000 0.352 81 F C -0.283 175.359 175.800 -0.265 0.000 1.108 81 F CA -1.012 56.761 58.000 -0.379 0.000 1.162 81 F CB 0.325 38.881 39.000 -0.740 0.000 1.118 81 F HN 0.357 nan 8.300 nan 0.000 0.510 82 I N 5.710 125.993 120.570 -0.477 0.000 2.647 82 I HA 0.667 4.835 4.170 -0.004 0.000 0.295 82 I C -1.972 174.004 176.117 -0.236 0.000 1.078 82 I CA -0.913 60.244 61.300 -0.239 0.000 1.048 82 I CB 2.253 40.214 38.000 -0.064 0.000 1.239 82 I HN 0.661 nan 8.210 nan 0.000 0.421 83 Y N 2.407 122.678 120.300 -0.048 0.000 2.597 83 Y HA 0.849 5.397 4.550 -0.004 0.000 0.340 83 Y C -1.001 174.949 175.900 0.083 0.000 1.097 83 Y CA -1.161 56.925 58.100 -0.024 0.000 1.037 83 Y CB 1.450 40.046 38.460 0.228 0.000 1.305 83 Y HN 0.761 nan 8.280 nan 0.000 0.463 84 S N 1.426 117.146 115.700 0.034 0.000 2.535 84 S HA 0.402 4.870 4.470 -0.004 0.000 0.272 84 S C -2.098 172.317 174.600 -0.308 0.000 1.149 84 S CA -0.672 57.505 58.200 -0.038 0.000 0.888 84 S CB 1.855 64.987 63.200 -0.113 0.000 1.110 84 S HN 0.953 nan 8.310 nan 0.000 0.463 85 Q N 2.943 122.417 119.800 -0.543 0.000 2.337 85 Q HA 0.735 5.073 4.340 -0.004 0.000 0.266 85 Q C -1.806 173.986 176.000 -0.346 0.000 1.023 85 Q CA -0.702 54.837 55.803 -0.439 0.000 0.829 85 Q CB 1.783 30.203 28.738 -0.530 0.000 1.306 85 Q HN 0.545 nan 8.270 nan 0.000 0.449 86 V N 3.287 123.113 119.914 -0.146 0.000 2.409 86 V HA 0.338 4.455 4.120 -0.004 0.000 0.291 86 V C -0.348 175.645 176.094 -0.168 0.000 1.020 86 V CA -0.641 61.520 62.300 -0.231 0.000 0.848 86 V CB 1.775 33.374 31.823 -0.373 0.000 0.990 86 V HN 0.848 nan 8.190 nan 0.000 0.430 87 T N 6.258 120.712 114.554 -0.167 0.000 2.749 87 T HA 0.540 4.888 4.350 -0.004 0.000 0.295 87 T C -0.410 174.207 174.700 -0.140 0.000 0.936 87 T CA 0.263 62.352 62.100 -0.018 0.000 1.060 87 T CB -0.027 68.850 68.868 0.014 0.000 0.904 87 T HN 0.299 nan 8.240 nan 0.000 0.500 88 F N 3.295 123.315 119.950 0.117 0.000 2.425 88 F HA 0.690 5.215 4.527 -0.004 0.000 0.331 88 F C 0.727 176.515 175.800 -0.020 0.000 1.085 88 F CA -1.077 56.982 58.000 0.099 0.000 1.028 88 F CB 1.375 40.550 39.000 0.292 0.000 1.177 88 F HN 0.437 nan 8.300 nan 0.000 0.487 89 R N 0.565 120.966 120.500 -0.167 0.000 2.698 89 R HA 0.750 5.087 4.340 -0.004 0.000 0.275 89 R C -0.624 175.112 176.300 -0.941 0.000 1.001 89 R CA -1.024 54.733 56.100 -0.570 0.000 0.896 89 R CB 0.672 30.827 30.300 -0.241 0.000 1.218 89 R HN 0.722 nan 8.270 nan 0.000 0.462 90 G N 1.823 109.718 108.800 -1.508 0.000 2.572 90 G HA2 0.532 4.490 3.960 -0.004 0.000 0.261 90 G HA3 0.532 4.490 3.960 -0.004 0.000 0.261 90 G C -0.420 174.234 174.900 -0.410 0.000 1.197 90 G CA -0.446 43.986 45.100 -1.113 0.000 0.870 90 G HN 0.823 nan 8.290 nan 0.000 0.548 107 P HA 0.182 nan 4.420 nan 0.000 0.271 107 P C -0.555 176.725 177.300 -0.033 0.000 1.216 107 P CA 0.211 63.331 63.100 0.034 0.000 0.776 107 P CB 0.759 32.506 31.700 0.078 0.000 0.881 108 D N -0.213 120.159 120.400 -0.046 0.000 2.289 108 D HA -0.005 4.632 4.640 -0.004 0.000 0.207 108 D C 0.730 176.958 176.300 -0.119 0.000 0.966 108 D CA 0.885 54.839 54.000 -0.075 0.000 0.868 108 D CB 0.393 41.165 40.800 -0.047 0.000 0.943 108 D HN 0.567 nan 8.370 nan 0.000 0.514 109 S N -0.351 115.274 115.700 -0.125 0.000 2.587 109 S HA 0.608 5.076 4.470 -0.004 0.000 0.269 109 S C -0.942 173.528 174.600 -0.218 0.000 1.154 109 S CA -1.089 57.009 58.200 -0.170 0.000 0.824 109 S CB 1.446 64.581 63.200 -0.108 0.000 1.118 109 S HN 0.102 nan 8.310 nan 0.000 0.462 110 I N -1.003 119.369 120.570 -0.330 0.000 2.608 110 I HA 0.850 5.018 4.170 -0.004 0.000 0.295 110 I C -1.077 174.757 176.117 -0.471 0.000 1.049 110 I CA -0.706 60.251 61.300 -0.571 0.000 1.063 110 I CB 2.351 39.708 38.000 -1.072 0.000 1.248 110 I HN 0.611 nan 8.210 nan 0.000 0.424 111 T N 4.235 118.558 114.554 -0.386 0.000 2.921 111 T HA 0.571 4.919 4.350 -0.004 0.000 0.297 111 T C -0.582 174.155 174.700 0.061 0.000 1.013 111 T CA -0.541 61.501 62.100 -0.097 0.000 0.990 111 T CB 2.209 71.133 68.868 0.093 0.000 1.023 111 T HN 0.436 nan 8.240 nan 0.000 0.447 112 V N 3.040 123.048 119.914 0.156 0.000 2.513 112 V HA 0.732 4.850 4.120 -0.004 0.000 0.299 112 V C -0.435 175.731 176.094 0.120 0.000 1.035 112 V CA -0.742 61.659 62.300 0.168 0.000 0.889 112 V CB 1.790 33.709 31.823 0.160 0.000 0.988 112 V HN 0.730 nan 8.190 nan 0.000 0.440 113 V N 5.503 125.480 119.914 0.106 0.000 2.638 113 V HA 0.528 4.646 4.120 -0.004 0.000 0.306 113 V C -0.420 175.660 176.094 -0.022 0.000 1.052 113 V CA -0.450 61.892 62.300 0.069 0.000 0.885 113 V CB 2.062 33.965 31.823 0.133 0.000 0.999 113 V HN 0.699 nan 8.190 nan 0.000 0.424 114 I N 3.359 123.883 120.570 -0.077 0.000 2.336 114 I HA 0.538 4.706 4.170 -0.004 0.000 0.292 114 I C 0.105 176.140 176.117 -0.136 0.000 0.991 114 I CA 0.040 61.250 61.300 -0.151 0.000 1.227 114 I CB 1.902 39.800 38.000 -0.169 0.000 1.366 114 I HN 0.569 nan 8.210 nan 0.000 0.466 115 T N 5.629 120.121 114.554 -0.102 0.000 2.893 115 T HA 0.339 4.687 4.350 -0.004 0.000 0.291 115 T C -0.595 174.079 174.700 -0.043 0.000 1.028 115 T CA -0.802 61.260 62.100 -0.065 0.000 0.995 115 T CB 2.079 70.944 68.868 -0.004 0.000 1.051 115 T HN 0.468 nan 8.240 nan 0.000 0.470 116 K N 2.283 122.644 120.400 -0.066 0.000 2.244 116 K HA 0.670 4.988 4.320 -0.004 0.000 0.260 116 K C -1.364 175.223 176.600 -0.022 0.000 0.951 116 K CA -0.610 55.642 56.287 -0.058 0.000 0.826 116 K CB 1.046 33.477 32.500 -0.115 0.000 1.108 116 K HN 0.335 nan 8.250 nan 0.000 0.433 117 V N 3.523 123.416 119.914 -0.035 0.000 2.417 117 V HA 0.337 4.455 4.120 -0.004 0.000 0.291 117 V C -0.402 175.627 176.094 -0.109 0.000 1.024 117 V CA -0.644 61.620 62.300 -0.059 0.000 0.861 117 V CB 1.732 33.490 31.823 -0.108 0.000 0.985 117 V HN 0.886 nan 8.190 nan 0.000 0.436 118 T N 2.576 117.089 114.554 -0.069 0.000 2.888 118 T HA 0.273 4.620 4.350 -0.004 0.000 0.284 118 T C 0.680 175.338 174.700 -0.070 0.000 1.017 118 T CA -0.495 61.545 62.100 -0.100 0.000 1.022 118 T CB 1.837 70.610 68.868 -0.158 0.000 1.013 118 T HN 0.647 nan 8.240 nan 0.000 0.465 119 D N 1.415 121.763 120.400 -0.087 0.000 2.117 119 D HA -0.106 4.531 4.640 -0.004 0.000 0.197 119 D C 2.317 178.607 176.300 -0.017 0.000 0.987 119 D CA 1.526 55.489 54.000 -0.060 0.000 0.829 119 D CB -0.054 40.707 40.800 -0.066 0.000 0.961 119 D HN 0.598 nan 8.370 nan 0.000 0.460 120 S N -0.917 114.772 115.700 -0.018 0.000 2.387 120 S HA -0.121 4.346 4.470 -0.004 0.000 0.226 120 S C 1.185 175.898 174.600 0.189 0.000 1.026 120 S CA 0.319 58.544 58.200 0.042 0.000 0.972 120 S CB -0.636 62.557 63.200 -0.012 0.000 0.814 120 S HN 0.290 nan 8.310 nan 0.000 0.477 121 Y N 3.027 123.307 120.300 -0.034 0.000 2.335 121 Y HA 0.215 4.764 4.550 -0.002 0.000 0.331 121 Y C -1.019 174.861 175.900 -0.033 0.000 1.094 121 Y CA -2.556 55.526 58.100 -0.030 0.000 1.253 121 Y CB 1.005 39.447 38.460 -0.031 0.000 1.203 121 Y HN 0.158 nan 8.280 nan 0.000 0.508 122 P HA -0.116 nan 4.420 nan 0.000 0.216 122 P C -0.168 177.136 177.300 0.006 0.000 1.153 122 P CA 1.208 64.315 63.100 0.011 0.000 0.844 122 P CB 0.420 32.101 31.700 -0.032 0.000 0.787 123 E N 1.229 121.414 120.200 -0.024 0.000 2.283 123 E HA 0.273 4.621 4.350 -0.004 0.000 0.278 123 E C -2.089 174.531 176.600 0.034 0.000 1.027 123 E CA -2.499 53.888 56.400 -0.021 0.000 0.843 123 E CB -0.037 29.618 29.700 -0.075 0.000 1.062 123 E HN 0.209 nan 8.360 nan 0.000 0.401 124 P HA 0.108 nan 4.420 nan 0.000 0.272 124 P C -0.785 176.528 177.300 0.022 0.000 1.223 124 P CA -0.378 62.741 63.100 0.032 0.000 0.784 124 P CB 0.769 32.485 31.700 0.027 0.000 0.923 125 T N 2.444 117.009 114.554 0.018 0.000 2.771 125 T HA 0.229 4.577 4.350 -0.004 0.000 0.281 125 T C 0.054 174.722 174.700 -0.053 0.000 0.982 125 T CA -0.447 61.652 62.100 -0.001 0.000 0.978 125 T CB 0.607 69.488 68.868 0.022 0.000 0.930 125 T HN 0.310 nan 8.240 nan 0.000 0.447 126 Q N 2.950 122.720 119.800 -0.051 0.000 2.296 126 Q HA 0.266 4.603 4.340 -0.004 0.000 0.263 126 Q C 0.761 176.696 176.000 -0.109 0.000 1.026 126 Q CA -0.200 55.560 55.803 -0.071 0.000 0.912 126 Q CB 0.836 29.548 28.738 -0.044 0.000 1.198 126 Q HN 0.654 nan 8.270 nan 0.000 0.407 127 L N 2.468 123.557 121.223 -0.224 0.000 2.221 127 L HA 0.184 4.522 4.340 -0.004 0.000 0.202 127 L C 0.344 177.133 176.870 -0.134 0.000 1.074 127 L CA 0.713 55.289 54.840 -0.439 0.000 0.795 127 L CB 0.258 41.685 42.059 -1.053 0.000 0.960 127 L HN 0.479 nan 8.230 nan 0.000 0.458 128 L N 0.088 121.264 121.223 -0.079 0.000 2.493 128 L HA 0.482 4.820 4.340 -0.004 0.000 0.265 128 L C -1.002 175.881 176.870 0.022 0.000 0.954 128 L CA -0.142 54.721 54.840 0.038 0.000 0.844 128 L CB 2.763 44.847 42.059 0.042 0.000 1.302 128 L HN 0.010 nan 8.230 nan 0.000 0.405 129 M N 2.234 121.864 119.600 0.050 0.000 2.267 129 M HA 0.712 5.190 4.480 -0.004 0.000 0.289 129 M C -1.115 175.224 176.300 0.064 0.000 1.043 129 M CA -0.319 55.014 55.300 0.056 0.000 0.928 129 M CB 2.261 34.893 32.600 0.054 0.000 1.613 129 M HN 0.616 nan 8.290 nan 0.000 0.450 130 G N 2.026 110.868 108.800 0.070 0.000 2.502 130 G HA2 0.578 4.536 3.960 -0.004 0.000 0.311 130 G HA3 0.578 4.536 3.960 -0.004 0.000 0.311 130 G C -1.390 173.539 174.900 0.049 0.000 1.270 130 G CA -0.320 44.821 45.100 0.069 0.000 0.948 130 G HN 0.640 nan 8.290 nan 0.000 0.487 131 T N 1.190 115.758 114.554 0.024 0.000 2.881 131 T HA 0.651 4.999 4.350 -0.004 0.000 0.290 131 T C -0.874 173.800 174.700 -0.044 0.000 1.000 131 T CA -0.687 61.405 62.100 -0.014 0.000 0.978 131 T CB 1.409 70.289 68.868 0.020 0.000 0.997 131 T HN 0.549 nan 8.240 nan 0.000 0.443 132 K N 2.887 123.224 120.400 -0.105 0.000 2.482 132 K HA 0.602 4.920 4.320 -0.004 0.000 0.251 132 K C -0.303 176.201 176.600 -0.161 0.000 0.936 132 K CA -0.694 55.523 56.287 -0.116 0.000 0.791 132 K CB 1.482 33.907 32.500 -0.124 0.000 1.213 132 K HN 0.712 nan 8.250 nan 0.000 0.428 133 S N 1.793 117.411 115.700 -0.136 0.000 2.564 133 S HA 0.210 4.678 4.470 -0.004 0.000 0.278 133 S C -0.022 174.440 174.600 -0.231 0.000 1.333 133 S CA -0.887 57.219 58.200 -0.157 0.000 1.048 133 S CB 1.432 64.564 63.200 -0.112 0.000 0.900 133 S HN 0.438 nan 8.310 nan 0.000 0.505 134 V N 2.810 122.548 119.914 -0.293 0.000 2.394 134 V HA 0.459 4.577 4.120 -0.004 0.000 0.282 134 V C 0.576 176.463 176.094 -0.346 0.000 1.031 134 V CA -0.144 61.888 62.300 -0.446 0.000 0.881 134 V CB 1.106 32.474 31.823 -0.757 0.000 0.982 134 V HN 1.091 nan 8.190 nan 0.000 0.451 135 S N 4.717 120.222 115.700 -0.325 0.000 2.384 135 S HA 0.090 4.558 4.470 -0.004 0.000 0.217 135 S C 0.685 175.176 174.600 -0.182 0.000 1.041 135 S CA 0.383 58.460 58.200 -0.204 0.000 0.948 135 S CB -0.245 62.860 63.200 -0.159 0.000 0.872 135 S HN 0.968 nan 8.310 nan 0.000 0.512 136 E N 2.979 123.053 120.200 -0.211 0.000 2.338 136 E HA 0.368 4.716 4.350 -0.004 0.000 0.272 136 E C -0.427 176.124 176.600 -0.081 0.000 1.029 136 E CA -0.378 55.951 56.400 -0.118 0.000 0.872 136 E CB 1.127 30.785 29.700 -0.070 0.000 1.015 136 E HN 0.090 nan 8.360 nan 0.000 0.417 137 V N 2.565 122.471 119.914 -0.013 0.000 2.997 137 V HA 0.561 4.679 4.120 -0.004 0.000 0.311 137 V C 0.949 177.098 176.094 0.092 0.000 1.066 137 V CA 1.195 63.514 62.300 0.031 0.000 1.039 137 V CB 0.743 32.575 31.823 0.015 0.000 1.081 137 V HN 1.089 nan 8.190 nan 0.000 0.467 138 G N 3.158 112.025 108.800 0.111 0.000 2.938 138 G HA2 -0.130 3.828 3.960 -0.004 0.000 0.234 138 G HA3 -0.130 3.828 3.960 -0.004 0.000 0.234 138 G C 0.197 175.207 174.900 0.184 0.000 1.707 138 G CA 0.507 45.684 45.100 0.128 0.000 1.299 138 G HN 1.517 nan 8.290 nan 0.000 0.515 139 S N 0.117 115.975 115.700 0.263 0.000 2.794 139 S HA 0.568 5.036 4.470 -0.004 0.000 0.299 139 S C -0.331 174.296 174.600 0.044 0.000 1.179 139 S CA 0.479 58.799 58.200 0.199 0.000 0.838 139 S CB 1.191 64.587 63.200 0.328 0.000 1.206 139 S HN 1.372 nan 8.310 nan 0.000 0.523 140 N N 2.281 121.004 118.700 0.037 0.000 2.994 140 N HA 0.113 4.851 4.740 -0.004 0.000 0.306 140 N C 0.179 175.719 175.510 0.050 0.000 1.348 140 N CA -0.600 52.439 53.050 -0.018 0.000 1.109 140 N CB -0.198 38.312 38.487 0.038 0.000 1.415 140 N HN 0.703 nan 8.380 nan 0.000 0.529 141 W N 1.198 122.514 121.300 0.026 0.000 2.112 141 W HA 0.405 5.063 4.660 -0.004 0.000 0.349 141 W C -1.125 175.431 176.519 0.062 0.000 1.289 141 W CA -0.754 56.539 57.345 -0.086 0.000 1.256 141 W CB -0.283 29.133 29.460 -0.073 0.000 1.148 141 W HN 0.046 nan 8.180 nan 0.000 0.590 142 F N 0.131 120.276 119.950 0.326 0.000 2.641 142 F HA 0.572 5.097 4.527 -0.004 0.000 0.308 142 F C -0.894 175.127 175.800 0.367 0.000 1.105 142 F CA -1.339 56.800 58.000 0.230 0.000 0.964 142 F CB 1.377 40.387 39.000 0.017 0.000 1.294 142 F HN 0.558 nan 8.300 nan 0.000 0.442 143 Q N 0.855 121.008 119.800 0.588 0.000 2.545 143 Q HA 0.574 4.912 4.340 -0.004 0.000 0.273 143 Q C -3.566 172.681 176.000 0.412 0.000 0.975 143 Q CA -2.001 54.054 55.803 0.421 0.000 0.876 143 Q CB 3.180 32.098 28.738 0.299 0.000 1.472 143 Q HN 0.411 nan 8.270 nan 0.000 0.389 144 P HA 0.485 nan 4.420 nan 0.000 0.290 144 P C -0.844 176.626 177.300 0.283 0.000 1.275 144 P CA -0.484 62.785 63.100 0.282 0.000 0.841 144 P CB 1.241 33.078 31.700 0.228 0.000 1.042 145 I N 3.019 123.771 120.570 0.303 0.000 2.389 145 I HA 0.325 4.493 4.170 -0.004 0.000 0.288 145 I C -0.548 175.701 176.117 0.220 0.000 0.999 145 I CA -0.931 60.521 61.300 0.253 0.000 1.129 145 I CB 1.282 39.444 38.000 0.269 0.000 1.288 145 I HN 0.350 nan 8.210 nan 0.000 0.444 146 Y N 7.469 127.845 120.300 0.127 0.000 2.377 146 Y HA 0.769 5.317 4.550 -0.003 0.000 0.339 146 Y C -1.401 174.589 175.900 0.149 0.000 1.011 146 Y CA -0.592 57.588 58.100 0.133 0.000 1.093 146 Y CB 1.301 39.860 38.460 0.165 0.000 1.201 146 Y HN 0.395 nan 8.280 nan 0.000 0.455 147 L N 5.030 125.973 121.223 -0.467 0.000 2.445 147 L HA 0.856 5.194 4.340 -0.004 0.000 0.262 147 L C -0.579 176.104 176.870 -0.311 0.000 0.974 147 L CA -0.850 53.885 54.840 -0.175 0.000 0.822 147 L CB 2.686 44.697 42.059 -0.079 0.000 1.339 147 L HN 0.850 nan 8.230 nan 0.000 0.409 148 G N 1.376 110.173 108.800 -0.005 0.000 2.755 148 G HA2 0.818 4.776 3.960 -0.004 0.000 0.297 148 G HA3 0.818 4.776 3.960 -0.004 0.000 0.297 148 G C -1.922 172.849 174.900 -0.215 0.000 1.441 148 G CA 0.137 45.175 45.100 -0.103 0.000 0.964 148 G HN 0.862 nan 8.290 nan 0.000 0.540 149 A N 1.652 124.093 122.820 -0.631 0.000 2.564 149 A HA 0.830 5.148 4.320 -0.004 0.000 0.291 149 A C -1.019 176.212 177.584 -0.589 0.000 1.102 149 A CA -0.579 51.208 52.037 -0.418 0.000 0.660 149 A CB 1.478 20.332 19.000 -0.243 0.000 1.283 149 A HN 1.524 nan 8.150 nan 0.000 0.430 150 M N 0.907 120.241 119.600 -0.444 0.000 2.238 150 M HA 0.776 5.253 4.480 -0.004 0.000 0.350 150 M C -2.075 173.816 176.300 -0.682 0.000 1.138 150 M CA -0.196 54.929 55.300 -0.293 0.000 1.040 150 M CB 0.365 32.948 32.600 -0.028 0.000 1.639 150 M HN 0.548 nan 8.290 nan 0.000 0.451 151 F N 1.169 121.137 119.950 0.031 0.000 2.588 151 F HA 0.409 4.934 4.527 -0.003 0.000 0.310 151 F C -0.142 175.706 175.800 0.080 0.000 1.082 151 F CA -0.768 57.253 58.000 0.035 0.000 0.929 151 F CB 2.440 41.440 39.000 0.000 0.000 1.254 151 F HN 0.439 nan 8.300 nan 0.000 0.455 152 S N 3.471 119.309 115.700 0.229 0.000 2.448 152 S HA 0.625 5.093 4.470 -0.004 0.000 0.279 152 S C -0.418 174.279 174.600 0.161 0.000 1.195 152 S CA -0.481 57.823 58.200 0.175 0.000 1.051 152 S CB 0.020 63.285 63.200 0.108 0.000 0.948 152 S HN 0.352 nan 8.310 nan 0.000 0.493 153 L N 2.876 124.208 121.223 0.182 0.000 2.319 153 L HA 0.531 4.869 4.340 -0.004 0.000 0.267 153 L C 0.006 176.912 176.870 0.060 0.000 1.011 153 L CA -1.020 53.859 54.840 0.066 0.000 0.818 153 L CB 1.240 43.252 42.059 -0.077 0.000 1.316 153 L HN 0.372 nan 8.230 nan 0.000 0.432 154 Q N 1.293 121.085 119.800 -0.013 0.000 2.245 154 Q HA 0.226 4.564 4.340 -0.004 0.000 0.256 154 Q C -0.606 175.379 176.000 -0.025 0.000 0.942 154 Q CA -0.563 55.233 55.803 -0.012 0.000 0.896 154 Q CB 2.301 31.008 28.738 -0.051 0.000 1.272 154 Q HN 0.524 nan 8.270 nan 0.000 0.442 155 E N 0.065 120.268 120.200 0.005 0.000 2.568 155 E HA 0.001 4.349 4.350 -0.004 0.000 0.262 155 E C 0.608 177.184 176.600 -0.041 0.000 0.961 155 E CA 1.217 57.615 56.400 -0.004 0.000 0.945 155 E CB 0.078 29.787 29.700 0.015 0.000 0.924 155 E HN 0.828 nan 8.360 nan 0.000 0.467 156 G N 3.749 112.516 108.800 -0.055 0.000 2.225 156 G HA2 -0.252 3.706 3.960 -0.004 0.000 0.254 156 G HA3 -0.252 3.706 3.960 -0.004 0.000 0.254 156 G C -0.110 174.720 174.900 -0.117 0.000 0.988 156 G CA 0.221 45.273 45.100 -0.080 0.000 0.625 156 G HN 0.681 nan 8.290 nan 0.000 0.527 157 D N 1.193 121.520 120.400 -0.122 0.000 2.400 157 D HA 0.469 5.107 4.640 -0.004 0.000 0.238 157 D C 0.690 176.895 176.300 -0.158 0.000 1.157 157 D CA 0.609 54.522 54.000 -0.145 0.000 0.889 157 D CB 0.568 41.282 40.800 -0.144 0.000 1.199 157 D HN 0.440 nan 8.370 nan 0.000 0.436 158 K N 1.294 121.590 120.400 -0.174 0.000 2.397 158 K HA 0.498 4.816 4.320 -0.004 0.000 0.253 158 K C -0.673 175.951 176.600 0.041 0.000 0.932 158 K CA -0.686 55.515 56.287 -0.144 0.000 0.795 158 K CB 1.849 34.008 32.500 -0.569 0.000 1.159 158 K HN 0.209 nan 8.250 nan 0.000 0.424 159 L N 4.732 126.069 121.223 0.189 0.000 2.317 159 L HA 0.609 4.947 4.340 -0.004 0.000 0.281 159 L C -0.204 176.916 176.870 0.417 0.000 1.024 159 L CA -0.829 54.161 54.840 0.249 0.000 0.810 159 L CB 1.278 43.479 42.059 0.236 0.000 1.240 159 L HN 0.648 nan 8.230 nan 0.000 0.427 160 M N 1.664 121.396 119.600 0.220 0.000 2.631 160 M HA 0.737 5.215 4.480 -0.004 0.000 0.288 160 M C -1.568 174.589 176.300 -0.238 0.000 1.260 160 M CA -0.937 54.395 55.300 0.054 0.000 0.842 160 M CB 2.440 35.069 32.600 0.048 0.000 1.743 160 M HN 0.122 nan 8.290 nan 0.000 0.461 161 V N 2.398 122.125 119.914 -0.311 0.000 2.417 161 V HA 0.477 4.595 4.120 -0.004 0.000 0.291 161 V C -0.618 175.427 176.094 -0.081 0.000 1.024 161 V CA -0.621 61.508 62.300 -0.285 0.000 0.861 161 V CB 1.457 33.078 31.823 -0.336 0.000 0.985 161 V HN 0.871 nan 8.190 nan 0.000 0.436 162 N N 2.973 121.658 118.700 -0.024 0.000 2.370 162 N HA 0.713 5.451 4.740 -0.004 0.000 0.303 162 N C -0.752 174.785 175.510 0.045 0.000 1.103 162 N CA -0.339 52.740 53.050 0.048 0.000 0.848 162 N CB 2.888 41.473 38.487 0.165 0.000 1.235 162 N HN 0.559 nan 8.380 nan 0.000 0.496 163 V N -1.480 118.405 119.914 -0.050 0.000 2.914 163 V HA 0.433 4.550 4.120 -0.004 0.000 0.314 163 V C 1.254 177.014 176.094 -0.557 0.000 1.084 163 V CA -0.750 61.463 62.300 -0.145 0.000 0.963 163 V CB 1.531 33.334 31.823 -0.033 0.000 1.025 163 V HN 0.769 nan 8.190 nan 0.000 0.432 164 S N 0.107 115.343 115.700 -0.774 0.000 2.402 164 S HA -0.017 4.451 4.470 -0.004 0.000 0.229 164 S C 0.542 174.904 174.600 -0.397 0.000 1.021 164 S CA 1.345 58.884 58.200 -1.101 0.000 0.974 164 S CB -0.262 62.523 63.200 -0.692 0.000 0.800 164 S HN 0.999 nan 8.310 nan 0.000 0.484 165 D N -0.223 120.096 120.400 -0.136 0.000 2.478 165 D HA 0.312 4.950 4.640 -0.004 0.000 0.240 165 D C 0.648 176.958 176.300 0.017 0.000 1.364 165 D CA -0.544 53.444 54.000 -0.021 0.000 0.987 165 D CB 0.872 41.696 40.800 0.040 0.000 1.328 165 D HN -0.009 nan 8.370 nan 0.000 0.584 166 I N 1.830 122.376 120.570 -0.040 0.000 2.335 166 I HA -0.223 3.945 4.170 -0.004 0.000 0.251 166 I C 2.182 178.271 176.117 -0.048 0.000 1.129 166 I CA 1.135 62.390 61.300 -0.075 0.000 1.402 166 I CB -0.824 37.121 38.000 -0.092 0.000 1.069 166 I HN 0.370 nan 8.210 nan 0.000 0.424 167 S N 0.491 116.184 115.700 -0.011 0.000 2.481 167 S HA -0.010 4.458 4.470 -0.004 0.000 0.231 167 S C 1.766 176.377 174.600 0.018 0.000 0.996 167 S CA 0.447 58.649 58.200 0.003 0.000 0.942 167 S CB -0.487 62.718 63.200 0.008 0.000 0.768 167 S HN 0.470 nan 8.310 nan 0.000 0.520 168 L N 1.420 122.676 121.223 0.054 0.000 2.567 168 L HA 0.285 4.623 4.340 -0.004 0.000 0.225 168 L C 0.129 177.002 176.870 0.005 0.000 1.119 168 L CA -0.213 54.679 54.840 0.087 0.000 0.871 168 L CB 0.012 42.251 42.059 0.300 0.000 1.036 168 L HN 0.162 nan 8.230 nan 0.000 0.459 169 V N 1.020 120.870 119.914 -0.106 0.000 2.521 169 V HA -0.020 4.097 4.120 -0.004 0.000 0.286 169 V C 0.178 176.167 176.094 -0.176 0.000 1.034 169 V CA -0.224 61.904 62.300 -0.287 0.000 1.045 169 V CB 1.050 32.675 31.823 -0.329 0.000 0.974 169 V HN 0.090 nan 8.190 nan 0.000 0.480 170 D N 4.482 124.741 120.400 -0.237 0.000 2.336 170 D HA 0.088 4.726 4.640 -0.004 0.000 0.249 170 D C 0.273 176.441 176.300 -0.220 0.000 1.213 170 D CA -0.224 53.616 54.000 -0.267 0.000 0.870 170 D CB 0.783 41.444 40.800 -0.232 0.000 1.076 170 D HN 0.623 nan 8.370 nan 0.000 0.483 171 Y N 0.853 121.061 120.300 -0.153 0.000 2.507 171 Y HA 0.179 4.727 4.550 -0.004 0.000 0.254 171 Y C 1.787 177.634 175.900 -0.087 0.000 1.171 171 Y CA 0.053 58.068 58.100 -0.142 0.000 1.238 171 Y CB -0.543 37.813 38.460 -0.174 0.000 1.148 171 Y HN 0.219 nan 8.280 nan 0.000 0.525 172 T N -2.536 111.800 114.554 -0.363 0.000 2.951 172 T HA 0.107 4.455 4.350 -0.004 0.000 0.268 172 T C 0.483 175.148 174.700 -0.060 0.000 1.073 172 T CA 0.629 62.582 62.100 -0.244 0.000 1.134 172 T CB 0.041 68.718 68.868 -0.317 0.000 0.884 172 T HN 0.041 nan 8.240 nan 0.000 0.479 173 K N 1.133 121.518 120.400 -0.024 0.000 2.525 173 K HA 0.225 4.542 4.320 -0.004 0.000 0.254 173 K C 0.615 177.272 176.600 0.095 0.000 0.934 173 K CA -0.291 56.014 56.287 0.029 0.000 0.802 173 K CB 2.339 34.844 32.500 0.008 0.000 1.295 173 K HN 0.434 nan 8.250 nan 0.000 0.433 174 E N 0.636 120.909 120.200 0.122 0.000 2.338 174 E HA -0.189 4.158 4.350 -0.004 0.000 0.197 174 E C 0.357 177.114 176.600 0.262 0.000 1.007 174 E CA 1.505 58.015 56.400 0.183 0.000 0.849 174 E CB 0.079 29.872 29.700 0.157 0.000 0.774 174 E HN 0.499 nan 8.360 nan 0.000 0.506 175 D N 0.974 121.504 120.400 0.217 0.000 2.349 175 D HA -0.037 4.601 4.640 -0.004 0.000 0.215 175 D C 1.407 177.941 176.300 0.390 0.000 1.016 175 D CA 0.258 54.413 54.000 0.257 0.000 0.870 175 D CB 0.076 40.961 40.800 0.141 0.000 0.917 175 D HN 0.176 nan 8.370 nan 0.000 0.524 176 K N -0.614 119.971 120.400 0.308 0.000 2.335 176 K HA 0.131 4.449 4.320 -0.004 0.000 0.195 176 K C -0.059 176.633 176.600 0.153 0.000 1.058 176 K CA 0.538 56.963 56.287 0.230 0.000 0.988 176 K CB 0.860 33.407 32.500 0.077 0.000 0.880 176 K HN -0.032 nan 8.250 nan 0.000 0.513 177 T N 1.590 116.258 114.554 0.190 0.000 2.928 177 T HA 0.497 4.845 4.350 -0.004 0.000 0.296 177 T C -1.136 173.750 174.700 0.309 0.000 1.000 177 T CA -0.706 61.419 62.100 0.041 0.000 0.989 177 T CB 0.850 69.717 68.868 -0.001 0.000 1.005 177 T HN 0.088 nan 8.240 nan 0.000 0.442 178 F N 1.160 121.302 119.950 0.320 0.000 2.773 178 F HA 0.892 5.418 4.527 -0.003 0.000 0.314 178 F C -2.269 173.451 175.800 -0.133 0.000 1.160 178 F CA -1.854 56.200 58.000 0.090 0.000 0.920 178 F CB 1.265 40.315 39.000 0.083 0.000 1.323 178 F HN 0.475 nan 8.300 nan 0.000 0.457 179 F N 0.874 120.527 119.950 -0.495 0.000 2.651 179 F HA 0.799 5.324 4.527 -0.003 0.000 0.329 179 F C -0.891 174.432 175.800 -0.795 0.000 1.186 179 F CA -0.984 56.539 58.000 -0.796 0.000 1.046 179 F CB 1.649 39.701 39.000 -1.579 0.000 1.296 179 F HN 1.048 nan 8.300 nan 0.000 0.497 180 G N 2.501 110.582 108.800 -1.199 0.000 2.695 180 G HA2 0.944 4.902 3.960 -0.004 0.000 0.290 180 G HA3 0.944 4.902 3.960 -0.004 0.000 0.290 180 G C -2.261 172.028 174.900 -1.019 0.000 1.410 180 G CA -0.508 43.833 45.100 -1.266 0.000 0.844 180 G HN 1.390 nan 8.290 nan 0.000 0.478 181 A N -0.452 122.127 122.820 -0.403 0.000 2.566 181 A HA 0.835 5.153 4.320 -0.004 0.000 0.297 181 A C -1.381 176.380 177.584 0.295 0.000 1.059 181 A CA -0.710 51.267 52.037 -0.100 0.000 0.691 181 A CB 0.907 19.782 19.000 -0.208 0.000 1.282 181 A HN 1.916 nan 8.150 nan 0.000 0.401 182 F N 0.397 120.539 119.950 0.320 0.000 2.591 182 F HA 0.722 5.247 4.527 -0.003 0.000 0.309 182 F C -0.910 174.979 175.800 0.149 0.000 1.098 182 F CA -1.303 56.860 58.000 0.272 0.000 0.937 182 F CB 1.240 40.378 39.000 0.230 0.000 1.250 182 F HN 0.500 nan 8.300 nan 0.000 0.447 183 L N 4.357 125.588 121.223 0.012 0.000 2.455 183 L HA 0.346 4.684 4.340 -0.004 0.000 0.272 183 L C -0.460 176.367 176.870 -0.072 0.000 1.174 183 L CA 0.134 54.651 54.840 -0.539 0.000 0.869 183 L CB 0.302 42.048 42.059 -0.523 0.000 1.130 183 L HN 0.755 nan 8.230 nan 0.000 0.474 184 L N 0.000 121.163 121.223 -0.100 0.000 2.949 184 L HA 0.000 4.338 4.340 -0.004 0.000 0.249 184 L CA 0.000 54.879 54.840 0.066 0.000 0.813 184 L CB 0.000 42.084 42.059 0.042 0.000 0.961 184 L HN 0.000 nan 8.230 nan 0.000 0.502