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 1oqd_1_G DATA FIRST_RESID 1 DATA SEQUENCE VTQDCLQLIA DSETPTIQKG SYTFVPWLLS FKRGSALEEK ENKILVKETG DATA SEQUENCE YFFIYGQVLY TDKTYAMGHL IQRKKVHVFG DELSLVTLFR cIQNMPETLP DATA SEQUENCE NNScYSAGIA KLEEGDELQL AIPRENAQIS LDGDVTFFGA LKLL 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.094 176.094 -0.000 0.000 1.182 1 V CA 0.000 62.299 62.300 -0.001 0.000 1.235 1 V CB 0.000 31.824 31.823 0.002 0.000 1.184 2 T N -1.057 113.500 114.554 0.004 0.000 2.887 2 T HA 0.726 5.075 4.350 -0.000 0.000 0.292 2 T C -1.102 173.606 174.700 0.013 0.000 1.087 2 T CA -0.606 61.500 62.100 0.010 0.000 1.009 2 T CB 2.514 71.394 68.868 0.019 0.000 1.203 2 T HN 0.227 nan 8.240 nan 0.000 0.518 3 Q N 1.337 121.152 119.800 0.024 0.000 2.400 3 Q HA 0.377 4.717 4.340 -0.000 0.000 0.255 3 Q C -1.156 174.887 176.000 0.073 0.000 1.008 3 Q CA -0.898 54.924 55.803 0.033 0.000 0.841 3 Q CB 1.041 29.798 28.738 0.032 0.000 1.220 3 Q HN 0.556 nan 8.270 nan 0.000 0.474 4 D N 2.038 122.481 120.400 0.072 0.000 2.399 4 D HA 0.225 4.865 4.640 -0.000 0.000 0.241 4 D C -0.255 176.133 176.300 0.147 0.000 1.133 4 D CA 0.095 54.160 54.000 0.108 0.000 0.890 4 D CB 0.660 41.523 40.800 0.104 0.000 1.201 4 D HN 0.608 nan 8.370 nan 0.000 0.432 5 C N 0.606 119.994 119.300 0.146 0.000 3.284 5 C HA 0.784 5.244 4.460 -0.000 0.000 0.338 5 C C -1.097 173.822 174.990 -0.119 0.000 1.237 5 C CA -1.179 57.904 59.018 0.109 0.000 1.276 5 C CB 0.109 28.000 27.740 0.252 0.000 1.601 5 C HN 0.663 nan 8.230 nan 0.000 0.494 6 L N 1.455 122.497 121.223 -0.302 0.000 2.470 6 L HA 0.677 5.017 4.340 -0.000 0.000 0.268 6 L C -0.893 175.597 176.870 -0.634 0.000 0.964 6 L CA -0.016 54.499 54.840 -0.541 0.000 0.839 6 L CB 1.836 43.688 42.059 -0.347 0.000 1.276 6 L HN 0.991 nan 8.230 nan 0.000 0.403 7 Q N 3.463 122.764 119.800 -0.832 0.000 2.353 7 Q HA 0.587 4.927 4.340 -0.000 0.000 0.268 7 Q C -1.812 173.989 176.000 -0.332 0.000 1.045 7 Q CA -0.801 54.705 55.803 -0.495 0.000 0.811 7 Q CB 2.111 30.685 28.738 -0.272 0.000 1.305 7 Q HN 0.555 nan 8.270 nan 0.000 0.447 8 L N 3.660 124.705 121.223 -0.297 0.000 2.334 8 L HA 0.607 4.946 4.340 -0.000 0.000 0.273 8 L C -0.644 176.252 176.870 0.043 0.000 1.013 8 L CA -0.502 54.224 54.840 -0.190 0.000 0.816 8 L CB 1.847 43.605 42.059 -0.503 0.000 1.278 8 L HN 0.698 nan 8.230 nan 0.000 0.431 9 I N 1.014 121.760 120.570 0.293 0.000 2.730 9 I HA 0.571 4.741 4.170 -0.000 0.000 0.298 9 I C -0.062 176.402 176.117 0.578 0.000 1.089 9 I CA -0.950 60.613 61.300 0.437 0.000 1.041 9 I CB 2.155 40.317 38.000 0.271 0.000 1.235 9 I HN 0.725 nan 8.210 nan 0.000 0.423 10 A N 3.422 126.542 122.820 0.501 0.000 2.531 10 A HA 0.067 4.387 4.320 -0.000 0.000 0.236 10 A C -0.382 177.271 177.584 0.115 0.000 1.062 10 A CA 0.238 52.385 52.037 0.182 0.000 0.760 10 A CB -0.028 18.994 19.000 0.036 0.000 0.995 10 A HN 0.662 nan 8.150 nan 0.000 0.501 11 D N 1.577 121.993 120.400 0.026 0.000 2.473 11 D HA 0.284 4.924 4.640 -0.000 0.000 0.226 11 D C 1.258 177.552 176.300 -0.011 0.000 1.089 11 D CA 0.334 54.352 54.000 0.030 0.000 0.883 11 D CB 0.465 41.285 40.800 0.034 0.000 1.029 11 D HN 0.403 nan 8.370 nan 0.000 0.517 12 S N 2.450 118.152 115.700 0.004 0.000 2.537 12 S HA -0.124 4.346 4.470 -0.000 0.000 0.240 12 S C 1.058 175.653 174.600 -0.008 0.000 0.981 12 S CA 0.559 58.754 58.200 -0.008 0.000 0.948 12 S CB -0.154 63.050 63.200 0.006 0.000 0.759 12 S HN 0.586 nan 8.310 nan 0.000 0.531 13 E N 1.461 121.660 120.200 -0.002 0.000 2.463 13 E HA 0.091 4.441 4.350 -0.000 0.000 0.193 13 E C 0.307 176.902 176.600 -0.008 0.000 1.041 13 E CA 0.334 56.733 56.400 -0.001 0.000 0.879 13 E CB 0.516 30.221 29.700 0.009 0.000 0.997 13 E HN 0.756 nan 8.360 nan 0.000 0.478 14 T N -1.563 112.979 114.554 -0.019 0.000 2.903 14 T HA 0.468 4.818 4.350 -0.000 0.000 0.299 14 T C -2.951 171.727 174.700 -0.038 0.000 1.093 14 T CA -2.393 59.693 62.100 -0.024 0.000 1.002 14 T CB 2.143 70.998 68.868 -0.022 0.000 1.127 14 T HN -0.309 nan 8.240 nan 0.000 0.488 15 P HA 0.232 nan 4.420 nan 0.000 0.269 15 P C 0.177 177.448 177.300 -0.049 0.000 1.215 15 P CA -0.238 62.841 63.100 -0.035 0.000 0.780 15 P CB 0.193 31.880 31.700 -0.022 0.000 0.898 16 T N -0.044 114.478 114.554 -0.053 0.000 2.916 16 T HA 0.292 4.642 4.350 -0.000 0.000 0.303 16 T C 0.468 175.158 174.700 -0.016 0.000 1.025 16 T CA -0.519 61.544 62.100 -0.063 0.000 1.142 16 T CB -0.187 68.641 68.868 -0.068 0.000 0.947 16 T HN 0.149 nan 8.240 nan 0.000 0.544 17 I N 2.492 123.070 120.570 0.013 0.000 2.471 17 I HA 0.164 4.334 4.170 -0.000 0.000 0.286 17 I C 0.562 176.769 176.117 0.150 0.000 1.079 17 I CA -0.331 61.006 61.300 0.061 0.000 1.398 17 I CB 0.896 38.922 38.000 0.044 0.000 1.403 17 I HN 0.599 nan 8.210 nan 0.000 0.530 18 Q N 6.586 126.451 119.800 0.107 0.000 2.282 18 Q HA 0.583 4.923 4.340 -0.000 0.000 0.260 18 Q C -0.927 175.162 176.000 0.149 0.000 0.964 18 Q CA -0.464 55.420 55.803 0.134 0.000 0.880 18 Q CB 1.673 30.453 28.738 0.070 0.000 1.286 18 Q HN 0.487 nan 8.270 nan 0.000 0.445 19 K N 0.772 121.309 120.400 0.229 0.000 2.600 19 K HA 0.430 4.750 4.320 -0.000 0.000 0.262 19 K C -0.360 176.398 176.600 0.263 0.000 0.935 19 K CA 0.188 56.587 56.287 0.187 0.000 0.866 19 K CB 0.832 33.387 32.500 0.091 0.000 1.354 19 K HN 0.653 nan 8.250 nan 0.000 0.419 20 G N 2.948 111.850 108.800 0.169 0.000 2.341 20 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.292 20 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.292 20 G C 0.260 175.341 174.900 0.302 0.000 1.021 20 G CA 1.700 46.914 45.100 0.190 0.000 0.905 20 G HN 2.114 nan 8.290 nan 0.000 0.508 21 S N -4.038 111.787 115.700 0.208 0.000 3.561 21 S HA -0.276 4.194 4.470 -0.000 0.000 0.318 21 S C 0.203 174.848 174.600 0.076 0.000 1.181 21 S CA 1.757 60.031 58.200 0.123 0.000 0.916 21 S CB -2.239 61.002 63.200 0.068 0.000 0.966 21 S HN 1.735 nan 8.310 nan 0.000 0.550 22 Y N 0.516 120.834 120.300 0.031 0.000 2.524 22 Y HA 0.675 5.225 4.550 -0.000 0.000 0.344 22 Y C 0.786 176.619 175.900 -0.112 0.000 1.012 22 Y CA -0.590 57.457 58.100 -0.090 0.000 1.068 22 Y CB 2.239 40.621 38.460 -0.131 0.000 1.249 22 Y HN 0.256 nan 8.280 nan 0.000 0.468 23 T N 3.757 118.212 114.554 -0.167 0.000 2.779 23 T HA 0.533 4.883 4.350 -0.000 0.000 0.280 23 T C -1.243 173.248 174.700 -0.347 0.000 0.987 23 T CA -0.496 61.531 62.100 -0.123 0.000 0.966 23 T CB 0.063 68.871 68.868 -0.101 0.000 0.933 23 T HN 0.204 nan 8.240 nan 0.000 0.442 24 F N 1.761 121.683 119.950 -0.046 0.000 2.467 24 F HA 0.461 4.988 4.527 -0.000 0.000 0.336 24 F C 0.291 175.935 175.800 -0.261 0.000 1.123 24 F CA -1.162 56.772 58.000 -0.110 0.000 0.964 24 F CB 1.173 40.131 39.000 -0.070 0.000 1.136 24 F HN 0.201 nan 8.300 nan 0.000 0.447 25 V N 4.842 124.564 119.914 -0.320 0.000 2.655 25 V HA 0.114 4.234 4.120 -0.000 0.000 0.300 25 V C -2.113 173.461 176.094 -0.866 0.000 1.044 25 V CA -1.313 60.565 62.300 -0.703 0.000 1.095 25 V CB 0.506 31.587 31.823 -1.237 0.000 0.952 25 V HN 0.484 nan 8.190 nan 0.000 0.485 26 P HA 0.199 nan 4.420 nan 0.000 0.286 26 P C -0.928 176.160 177.300 -0.353 0.000 1.321 26 P CA -0.203 62.685 63.100 -0.353 0.000 0.790 26 P CB 0.229 31.821 31.700 -0.180 0.000 0.897 27 W N 4.057 125.386 121.300 0.049 0.000 2.283 27 W HA 0.554 5.213 4.660 -0.000 0.000 0.341 27 W C -0.163 176.383 176.519 0.045 0.000 1.206 27 W CA -0.739 56.641 57.345 0.059 0.000 1.294 27 W CB 0.705 30.217 29.460 0.087 0.000 1.154 27 W HN 0.157 nan 8.180 nan 0.000 0.613 28 L N 2.595 124.042 121.223 0.374 0.000 2.422 28 L HA 0.471 4.811 4.340 -0.000 0.000 0.264 28 L C -1.047 175.924 176.870 0.169 0.000 0.984 28 L CA -1.090 53.874 54.840 0.207 0.000 0.819 28 L CB 1.566 43.722 42.059 0.160 0.000 1.330 28 L HN 0.339 nan 8.230 nan 0.000 0.410 29 L N 2.690 123.974 121.223 0.100 0.000 2.513 29 L HA 0.238 4.578 4.340 -0.000 0.000 0.272 29 L C 1.066 177.976 176.870 0.067 0.000 1.187 29 L CA 1.137 56.005 54.840 0.046 0.000 0.895 29 L CB 1.064 43.137 42.059 0.024 0.000 1.147 29 L HN 0.862 nan 8.230 nan 0.000 0.483 30 S N 4.940 120.667 115.700 0.045 0.000 2.355 30 S HA 0.266 4.736 4.470 -0.000 0.000 0.216 30 S C 0.030 174.757 174.600 0.211 0.000 1.037 30 S CA 0.563 58.839 58.200 0.126 0.000 0.955 30 S CB -0.035 63.250 63.200 0.142 0.000 0.877 30 S HN 0.687 nan 8.310 nan 0.000 0.488 31 F N 0.050 120.007 119.950 0.013 0.000 2.725 31 F HA 0.707 5.234 4.527 -0.000 0.000 0.309 31 F C -1.306 174.495 175.800 0.001 0.000 1.132 31 F CA -1.166 56.840 58.000 0.009 0.000 0.957 31 F CB 1.121 40.127 39.000 0.010 0.000 1.286 31 F HN 0.013 nan 8.300 nan 0.000 0.440 32 K N 2.898 123.336 120.400 0.062 0.000 2.443 32 K HA 0.667 4.987 4.320 -0.000 0.000 0.252 32 K C -1.768 174.940 176.600 0.179 0.000 0.933 32 K CA -0.889 55.370 56.287 -0.046 0.000 0.792 32 K CB 2.196 34.672 32.500 -0.040 0.000 1.185 32 K HN 1.014 nan 8.250 nan 0.000 0.425 33 R N 3.063 123.663 120.500 0.167 0.000 2.502 33 R HA 0.485 4.824 4.340 -0.000 0.000 0.298 33 R C -0.623 175.747 176.300 0.116 0.000 1.018 33 R CA 0.320 56.538 56.100 0.197 0.000 0.899 33 R CB 1.402 31.892 30.300 0.318 0.000 1.181 33 R HN 0.934 nan 8.270 nan 0.000 0.444 34 G N 1.490 110.339 108.800 0.082 0.000 2.548 34 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.208 34 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.208 34 G C 0.076 175.005 174.900 0.048 0.000 1.308 34 G CA -0.045 45.092 45.100 0.063 0.000 0.924 34 G HN 0.806 nan 8.290 nan 0.000 0.540 35 S N -1.578 114.150 115.700 0.047 0.000 2.604 35 S HA 0.560 5.030 4.470 -0.000 0.000 0.235 35 S C 2.230 176.857 174.600 0.046 0.000 1.043 35 S CA 1.226 59.448 58.200 0.037 0.000 0.997 35 S CB 0.687 63.906 63.200 0.032 0.000 0.956 35 S HN 2.170 nan 8.310 nan 0.000 0.535 36 A N 1.423 124.290 122.820 0.079 0.000 2.070 36 A HA 0.388 4.708 4.320 -0.000 0.000 0.220 36 A C 0.707 178.347 177.584 0.095 0.000 1.159 36 A CA 0.717 52.833 52.037 0.132 0.000 0.656 36 A CB -0.404 18.735 19.000 0.231 0.000 0.800 36 A HN 0.569 nan 8.150 nan 0.000 0.453 37 L N -0.870 120.374 121.223 0.036 0.000 2.408 37 L HA 0.560 4.900 4.340 -0.000 0.000 0.268 37 L C -0.629 176.196 176.870 -0.076 0.000 0.986 37 L CA -0.478 54.328 54.840 -0.057 0.000 0.820 37 L CB 2.280 44.287 42.059 -0.087 0.000 1.303 37 L HN 0.160 nan 8.230 nan 0.000 0.411 38 E N 0.963 121.103 120.200 -0.100 0.000 2.369 38 E HA 0.359 4.709 4.350 -0.000 0.000 0.270 38 E C -1.435 175.105 176.600 -0.101 0.000 0.909 38 E CA -0.888 55.462 56.400 -0.084 0.000 0.775 38 E CB 2.724 32.391 29.700 -0.055 0.000 1.270 38 E HN 0.591 nan 8.360 nan 0.000 0.445 39 E N 1.917 122.070 120.200 -0.079 0.000 2.216 39 E HA 0.419 4.769 4.350 -0.000 0.000 0.279 39 E C -0.717 175.864 176.600 -0.032 0.000 0.997 39 E CA -0.757 55.605 56.400 -0.064 0.000 0.817 39 E CB 1.776 31.449 29.700 -0.045 0.000 1.096 39 E HN 0.155 nan 8.360 nan 0.000 0.393 40 K N 3.079 123.468 120.400 -0.019 0.000 2.581 40 K HA 0.080 4.400 4.320 -0.000 0.000 0.249 40 K C -0.969 175.634 176.600 0.005 0.000 0.966 40 K CA -0.483 55.797 56.287 -0.012 0.000 0.811 40 K CB 1.107 33.590 32.500 -0.028 0.000 1.223 40 K HN 0.702 nan 8.250 nan 0.000 0.438 41 E N 3.375 123.580 120.200 0.007 0.000 2.199 41 E HA -0.381 3.969 4.350 -0.000 0.000 0.208 41 E C -0.370 176.249 176.600 0.032 0.000 1.310 41 E CA 0.898 57.301 56.400 0.006 0.000 0.709 41 E CB -1.268 28.420 29.700 -0.021 0.000 1.127 41 E HN 0.935 nan 8.360 nan 0.000 0.354 42 N N -0.699 118.054 118.700 0.088 0.000 2.782 42 N HA -0.210 4.530 4.740 -0.000 0.000 0.251 42 N C -0.685 174.985 175.510 0.267 0.000 1.101 42 N CA 1.644 54.815 53.050 0.202 0.000 0.764 42 N CB -0.140 38.434 38.487 0.144 0.000 1.122 42 N HN 0.351 nan 8.380 nan 0.000 0.561 43 K N 0.096 120.582 120.400 0.143 0.000 2.433 43 K HA 0.580 4.900 4.320 -0.000 0.000 0.252 43 K C -0.409 176.204 176.600 0.022 0.000 1.015 43 K CA -0.702 55.662 56.287 0.128 0.000 0.860 43 K CB 1.580 34.123 32.500 0.071 0.000 1.359 43 K HN 0.008 nan 8.250 nan 0.000 0.452 44 I N 2.585 123.138 120.570 -0.028 0.000 2.312 44 I HA 0.185 4.354 4.170 -0.000 0.000 0.290 44 I C -0.802 175.224 176.117 -0.152 0.000 1.008 44 I CA -0.861 60.340 61.300 -0.164 0.000 1.226 44 I CB 1.002 38.795 38.000 -0.346 0.000 1.371 44 I HN 0.250 nan 8.210 nan 0.000 0.468 45 L N 8.595 129.734 121.223 -0.140 0.000 2.289 45 L HA 0.434 4.774 4.340 -0.000 0.000 0.285 45 L C -0.384 176.386 176.870 -0.167 0.000 1.049 45 L CA -0.201 54.560 54.840 -0.131 0.000 0.804 45 L CB 1.478 43.483 42.059 -0.088 0.000 1.195 45 L HN 0.271 nan 8.230 nan 0.000 0.428 46 V N 6.478 126.274 119.914 -0.196 0.000 2.461 46 V HA 0.338 4.458 4.120 -0.000 0.000 0.275 46 V C 0.711 176.741 176.094 -0.106 0.000 1.047 46 V CA -0.490 61.676 62.300 -0.224 0.000 0.955 46 V CB 0.929 32.557 31.823 -0.325 0.000 0.988 46 V HN 0.770 nan 8.190 nan 0.000 0.471 47 K N 2.676 123.051 120.400 -0.042 0.000 2.360 47 K HA 0.344 4.664 4.320 -0.000 0.000 0.196 47 K C 0.189 176.810 176.600 0.034 0.000 1.049 47 K CA 0.205 56.488 56.287 -0.006 0.000 1.049 47 K CB 0.973 33.474 32.500 0.001 0.000 0.881 47 K HN 0.688 nan 8.250 nan 0.000 0.542 48 E N 1.153 121.409 120.200 0.093 0.000 2.263 48 E HA 0.118 4.468 4.350 -0.000 0.000 0.268 48 E C -0.849 175.868 176.600 0.196 0.000 0.884 48 E CA -0.440 56.034 56.400 0.123 0.000 0.766 48 E CB 2.132 31.910 29.700 0.130 0.000 1.196 48 E HN 0.029 nan 8.360 nan 0.000 0.416 49 T N 0.190 114.816 114.554 0.120 0.000 2.899 49 T HA 0.705 5.055 4.350 -0.000 0.000 0.295 49 T C 0.539 175.318 174.700 0.131 0.000 1.033 49 T CA 0.321 62.500 62.100 0.133 0.000 1.084 49 T CB 1.272 70.168 68.868 0.046 0.000 0.979 49 T HN 0.676 nan 8.240 nan 0.000 0.532 50 G N 0.968 109.849 108.800 0.136 0.000 2.344 50 G HA2 0.359 4.319 3.960 -0.000 0.000 0.282 50 G HA3 0.359 4.319 3.960 -0.000 0.000 0.282 50 G C -2.110 172.698 174.900 -0.153 0.000 1.281 50 G CA -1.064 44.007 45.100 -0.048 0.000 0.877 50 G HN 0.702 nan 8.290 nan 0.000 0.494 51 Y N -0.044 120.176 120.300 -0.133 0.000 2.328 51 Y HA 0.730 5.280 4.550 -0.000 0.000 0.337 51 Y C -0.239 175.555 175.900 -0.177 0.000 1.008 51 Y CA -0.254 57.840 58.100 -0.009 0.000 1.129 51 Y CB 1.418 39.886 38.460 0.012 0.000 1.185 51 Y HN 0.357 nan 8.280 nan 0.000 0.476 52 F N 2.975 123.045 119.950 0.201 0.000 2.546 52 F HA 0.405 4.932 4.527 -0.000 0.000 0.320 52 F C -0.729 175.224 175.800 0.256 0.000 1.076 52 F CA -1.439 56.673 58.000 0.187 0.000 0.928 52 F CB 1.265 40.315 39.000 0.083 0.000 1.189 52 F HN 0.279 nan 8.300 nan 0.000 0.465 53 F N 4.253 124.384 119.950 0.300 0.000 2.405 53 F HA 0.696 5.223 4.527 -0.000 0.000 0.355 53 F C -0.859 175.094 175.800 0.254 0.000 1.121 53 F CA -1.021 57.122 58.000 0.237 0.000 1.112 53 F CB 0.277 39.393 39.000 0.192 0.000 1.126 53 F HN 0.251 nan 8.300 nan 0.000 0.481 54 I N 7.705 128.063 120.570 -0.352 0.000 2.474 54 I HA 0.410 4.580 4.170 -0.000 0.000 0.294 54 I C -1.203 174.626 176.117 -0.480 0.000 1.005 54 I CA -1.047 60.066 61.300 -0.311 0.000 1.113 54 I CB 1.730 39.712 38.000 -0.030 0.000 1.289 54 I HN 0.625 nan 8.210 nan 0.000 0.436 55 Y N 2.848 122.940 120.300 -0.346 0.000 2.597 55 Y HA 0.948 5.498 4.550 -0.000 0.000 0.340 55 Y C -0.525 175.364 175.900 -0.018 0.000 1.097 55 Y CA -1.243 56.667 58.100 -0.316 0.000 1.037 55 Y CB 1.784 40.104 38.460 -0.232 0.000 1.305 55 Y HN 0.641 nan 8.280 nan 0.000 0.463 56 G N 1.104 109.892 108.800 -0.020 0.000 2.702 56 G HA2 0.496 4.456 3.960 -0.000 0.000 0.296 56 G HA3 0.496 4.456 3.960 -0.000 0.000 0.296 56 G C -2.606 172.207 174.900 -0.145 0.000 1.463 56 G CA -0.961 44.162 45.100 0.039 0.000 0.890 56 G HN 0.882 nan 8.290 nan 0.000 0.534 57 Q N 0.122 119.683 119.800 -0.399 0.000 2.345 57 Q HA 0.715 5.055 4.340 -0.000 0.000 0.275 57 Q C -1.873 173.810 176.000 -0.529 0.000 1.063 57 Q CA -0.738 54.808 55.803 -0.429 0.000 0.819 57 Q CB 3.013 31.392 28.738 -0.598 0.000 1.356 57 Q HN 0.544 nan 8.270 nan 0.000 0.418 58 V N 3.508 123.150 119.914 -0.454 0.000 2.760 58 V HA 0.415 4.535 4.120 -0.000 0.000 0.309 58 V C -0.816 174.941 176.094 -0.562 0.000 1.077 58 V CA -0.829 61.112 62.300 -0.599 0.000 0.910 58 V CB 2.022 33.285 31.823 -0.932 0.000 1.008 58 V HN 0.810 nan 8.190 nan 0.000 0.424 59 L N 4.815 125.759 121.223 -0.466 0.000 2.255 59 L HA 0.544 4.883 4.340 -0.000 0.000 0.289 59 L C -1.283 175.351 176.870 -0.393 0.000 1.046 59 L CA -0.385 54.280 54.840 -0.292 0.000 0.816 59 L CB 0.557 42.539 42.059 -0.129 0.000 1.197 59 L HN 0.645 nan 8.230 nan 0.000 0.427 60 Y N 2.299 122.585 120.300 -0.024 0.000 2.327 60 Y HA 0.193 4.743 4.550 -0.000 0.000 0.336 60 Y C 1.258 177.144 175.900 -0.024 0.000 1.035 60 Y CA -0.433 57.648 58.100 -0.033 0.000 1.165 60 Y CB 1.477 39.917 38.460 -0.034 0.000 1.181 60 Y HN 0.564 nan 8.280 nan 0.000 0.494 61 T N -1.937 112.676 114.554 0.099 0.000 3.380 61 T HA 0.140 4.490 4.350 -0.000 0.000 0.289 61 T C -0.698 174.033 174.700 0.053 0.000 1.012 61 T CA -0.603 61.531 62.100 0.056 0.000 0.944 61 T CB -0.210 68.669 68.868 0.019 0.000 1.172 61 T HN 0.468 nan 8.240 nan 0.000 0.502 62 D N 2.074 122.519 120.400 0.075 0.000 2.256 62 D HA 0.248 4.888 4.640 -0.000 0.000 0.246 62 D C 0.667 176.979 176.300 0.019 0.000 1.042 62 D CA -0.733 53.291 54.000 0.040 0.000 0.841 62 D CB 1.939 42.763 40.800 0.041 0.000 1.223 62 D HN 0.419 nan 8.370 nan 0.000 0.470 63 K N 1.136 121.545 120.400 0.016 0.000 2.520 63 K HA 0.119 4.439 4.320 -0.000 0.000 0.205 63 K C 0.111 176.727 176.600 0.027 0.000 1.035 63 K CA -0.241 56.057 56.287 0.019 0.000 1.188 63 K CB -0.325 32.191 32.500 0.026 0.000 0.894 63 K HN 0.091 nan 8.250 nan 0.000 0.497 64 T N 2.678 117.231 114.554 -0.003 0.000 3.953 64 T HA -0.066 4.284 4.350 -0.000 0.000 0.236 64 T C 0.147 174.844 174.700 -0.006 0.000 0.861 64 T CA 0.247 62.359 62.100 0.021 0.000 0.909 64 T CB -1.317 67.522 68.868 -0.048 0.000 1.240 64 T HN 0.645 nan 8.240 nan 0.000 0.683 65 Y N -1.203 119.069 120.300 -0.047 0.000 3.301 65 Y HA -0.429 4.121 4.550 -0.000 0.000 0.472 65 Y C 0.065 175.926 175.900 -0.065 0.000 0.996 65 Y CA 1.106 59.178 58.100 -0.047 0.000 2.852 65 Y CB -1.687 36.748 38.460 -0.042 0.000 0.797 65 Y HN 0.561 nan 8.280 nan 0.000 0.550 66 A N 1.283 123.549 122.820 -0.924 0.000 2.456 66 A HA 0.726 5.046 4.320 -0.000 0.000 0.288 66 A C -0.640 176.565 177.584 -0.633 0.000 1.042 66 A CA -0.474 51.091 52.037 -0.787 0.000 0.738 66 A CB 1.022 19.402 19.000 -1.033 0.000 1.266 66 A HN 0.293 nan 8.150 nan 0.000 0.407 67 M N 1.053 120.328 119.600 -0.541 0.000 2.690 67 M HA 0.884 5.364 4.480 -0.000 0.000 0.302 67 M C 0.357 176.184 176.300 -0.788 0.000 1.234 67 M CA -0.247 54.616 55.300 -0.727 0.000 0.853 67 M CB 1.857 33.870 32.600 -0.978 0.000 1.748 67 M HN 1.506 nan 8.290 nan 0.000 0.469 68 G N 0.382 108.688 108.800 -0.822 0.000 2.328 68 G HA2 0.505 4.465 3.960 -0.000 0.000 0.295 68 G HA3 0.505 4.465 3.960 -0.000 0.000 0.295 68 G C -1.844 173.056 174.900 -0.000 0.000 1.413 68 G CA -0.753 44.127 45.100 -0.366 0.000 0.817 68 G HN 1.021 nan 8.290 nan 0.000 0.546 69 H N -1.510 117.572 119.070 0.021 0.000 2.949 69 H HA 0.815 5.371 4.556 -0.000 0.000 0.356 69 H C -1.387 173.936 175.328 -0.009 0.000 1.212 69 H CA -1.119 54.940 56.048 0.017 0.000 1.136 69 H CB 1.598 31.393 29.762 0.056 0.000 1.869 69 H HN 0.570 nan 8.280 nan 0.000 0.556 70 L N 1.425 122.684 121.223 0.060 0.000 2.386 70 L HA 0.492 4.832 4.340 -0.000 0.000 0.271 70 L C -0.294 176.594 176.870 0.031 0.000 0.993 70 L CA -0.861 53.983 54.840 0.007 0.000 0.819 70 L CB 2.414 44.487 42.059 0.023 0.000 1.294 70 L HN 0.428 nan 8.230 nan 0.000 0.414 71 I N 2.791 123.387 120.570 0.044 0.000 2.307 71 I HA 0.285 4.455 4.170 -0.000 0.000 0.289 71 I C -0.245 175.892 176.117 0.033 0.000 1.021 71 I CA -0.154 61.190 61.300 0.073 0.000 1.224 71 I CB 1.285 39.424 38.000 0.233 0.000 1.376 71 I HN 0.642 nan 8.210 nan 0.000 0.470 72 Q N 6.109 125.928 119.800 0.033 0.000 2.297 72 Q HA 0.598 4.938 4.340 -0.000 0.000 0.268 72 Q C -0.579 175.427 176.000 0.009 0.000 1.045 72 Q CA -1.010 54.793 55.803 0.001 0.000 0.861 72 Q CB 2.993 31.733 28.738 0.003 0.000 1.344 72 Q HN 0.476 nan 8.270 nan 0.000 0.452 73 R N 1.201 121.682 120.500 -0.030 0.000 2.480 73 R HA 0.327 4.667 4.340 -0.000 0.000 0.306 73 R C -1.219 175.056 176.300 -0.042 0.000 0.958 73 R CA -0.527 55.549 56.100 -0.040 0.000 0.861 73 R CB 1.057 31.319 30.300 -0.064 0.000 1.171 73 R HN 0.486 nan 8.270 nan 0.000 0.445 74 K N 4.241 124.614 120.400 -0.044 0.000 2.292 74 K HA 0.220 4.540 4.320 -0.000 0.000 0.270 74 K C -0.582 175.983 176.600 -0.058 0.000 1.062 74 K CA -0.470 55.789 56.287 -0.046 0.000 0.916 74 K CB 1.584 34.057 32.500 -0.045 0.000 1.166 74 K HN 0.378 nan 8.250 nan 0.000 0.458 75 K N 1.629 122.000 120.400 -0.048 0.000 2.401 75 K HA 0.010 4.330 4.320 -0.000 0.000 0.278 75 K C 1.183 177.746 176.600 -0.062 0.000 1.018 75 K CA -0.326 55.931 56.287 -0.050 0.000 0.981 75 K CB 0.920 33.414 32.500 -0.010 0.000 0.933 75 K HN 0.258 nan 8.250 nan 0.000 0.477 76 V N 1.515 121.360 119.914 -0.116 0.000 2.488 76 V HA -0.127 3.993 4.120 -0.000 0.000 0.246 76 V C 0.648 176.750 176.094 0.013 0.000 1.046 76 V CA 0.992 63.217 62.300 -0.124 0.000 1.053 76 V CB -0.736 30.898 31.823 -0.315 0.000 0.679 76 V HN 0.681 nan 8.190 nan 0.000 0.458 77 H N -0.647 118.373 119.070 -0.083 0.000 2.466 77 H HA 0.693 5.249 4.556 -0.000 0.000 0.338 77 H C -1.096 174.114 175.328 -0.197 0.000 1.091 77 H CA -0.802 55.140 56.048 -0.177 0.000 1.207 77 H CB 2.091 31.784 29.762 -0.115 0.000 1.466 77 H HN 0.080 nan 8.280 nan 0.000 0.493 78 V N 3.870 123.636 119.914 -0.247 0.000 2.735 78 V HA 0.369 4.488 4.120 -0.000 0.000 0.310 78 V C -0.868 174.958 176.094 -0.448 0.000 1.061 78 V CA -0.883 61.308 62.300 -0.181 0.000 0.913 78 V CB 1.705 33.472 31.823 -0.093 0.000 1.005 78 V HN 0.541 nan 8.190 nan 0.000 0.428 79 F N 1.300 121.257 119.950 0.012 0.000 2.551 79 F HA 0.769 5.296 4.527 -0.000 0.000 0.316 79 F C 1.138 176.937 175.800 -0.001 0.000 1.089 79 F CA 0.448 58.449 58.000 0.001 0.000 0.915 79 F CB 1.908 40.909 39.000 0.002 0.000 1.186 79 F HN 0.864 nan 8.300 nan 0.000 0.456 80 G N 2.317 111.216 108.800 0.165 0.000 2.685 80 G HA2 -0.392 3.568 3.960 -0.000 0.000 0.329 80 G HA3 -0.392 3.568 3.960 -0.000 0.000 0.329 80 G C 0.568 175.503 174.900 0.058 0.000 1.271 80 G CA 0.891 46.047 45.100 0.094 0.000 1.003 80 G HN 0.886 nan 8.290 nan 0.000 0.549 81 D N 1.686 122.118 120.400 0.053 0.000 2.395 81 D HA 0.197 4.837 4.640 -0.000 0.000 0.226 81 D C 0.640 176.961 176.300 0.036 0.000 1.146 81 D CA 0.320 54.340 54.000 0.034 0.000 0.830 81 D CB -0.293 40.522 40.800 0.026 0.000 0.958 81 D HN 0.683 nan 8.370 nan 0.000 0.501 82 E N 0.048 120.282 120.200 0.056 0.000 2.418 82 E HA 0.123 4.472 4.350 -0.000 0.000 0.261 82 E C -0.436 176.181 176.600 0.029 0.000 1.070 82 E CA -0.454 55.978 56.400 0.055 0.000 0.931 82 E CB 0.904 30.661 29.700 0.096 0.000 0.954 82 E HN 0.098 nan 8.360 nan 0.000 0.439 83 L N 2.006 123.240 121.223 0.019 0.000 2.292 83 L HA 0.027 4.367 4.340 -0.000 0.000 0.284 83 L C 1.286 178.157 176.870 0.001 0.000 1.065 83 L CA 0.521 55.363 54.840 0.004 0.000 0.806 83 L CB 1.401 43.459 42.059 -0.002 0.000 1.175 83 L HN 0.558 nan 8.230 nan 0.000 0.431 84 S N 2.998 118.692 115.700 -0.010 0.000 2.561 84 S HA 0.101 4.571 4.470 -0.000 0.000 0.225 84 S C 0.459 175.045 174.600 -0.024 0.000 0.977 84 S CA 0.023 58.213 58.200 -0.016 0.000 0.926 84 S CB 0.076 63.260 63.200 -0.026 0.000 0.769 84 S HN 0.379 nan 8.310 nan 0.000 0.533 85 L N 2.709 123.916 121.223 -0.026 0.000 2.319 85 L HA 0.616 4.956 4.340 -0.000 0.000 0.281 85 L C -1.396 175.453 176.870 -0.034 0.000 1.005 85 L CA -0.534 54.286 54.840 -0.033 0.000 0.828 85 L CB 1.556 43.592 42.059 -0.039 0.000 1.227 85 L HN 0.046 nan 8.230 nan 0.000 0.415 86 V N 3.638 123.526 119.914 -0.042 0.000 2.495 86 V HA 0.351 4.471 4.120 -0.000 0.000 0.298 86 V C 0.375 176.423 176.094 -0.076 0.000 1.031 86 V CA -0.605 61.661 62.300 -0.056 0.000 0.871 86 V CB 2.014 33.800 31.823 -0.062 0.000 0.988 86 V HN 0.823 nan 8.190 nan 0.000 0.432 87 T N 5.450 119.955 114.554 -0.082 0.000 2.738 87 T HA 0.329 4.679 4.350 -0.000 0.000 0.298 87 T C 0.883 175.467 174.700 -0.193 0.000 0.962 87 T CA -0.469 61.572 62.100 -0.099 0.000 0.972 87 T CB 0.383 69.218 68.868 -0.055 0.000 0.928 87 T HN 0.305 nan 8.240 nan 0.000 0.474 88 L N 4.878 125.913 121.223 -0.315 0.000 1.988 88 L HA 0.377 4.717 4.340 -0.000 0.000 0.207 88 L C 0.371 176.628 176.870 -1.021 0.000 1.071 88 L CA 1.529 55.924 54.840 -0.742 0.000 0.744 88 L CB -0.824 40.676 42.059 -0.931 0.000 0.893 88 L HN 0.706 nan 8.230 nan 0.000 0.433 89 F N -1.383 118.556 119.950 -0.019 0.000 2.588 89 F HA 0.603 5.130 4.527 0.000 0.000 0.310 89 F C 0.181 175.932 175.800 -0.081 0.000 1.082 89 F CA -1.065 56.910 58.000 -0.041 0.000 0.929 89 F CB 1.575 40.546 39.000 -0.047 0.000 1.254 89 F HN -0.115 nan 8.300 nan 0.000 0.455 90 R N 1.124 121.660 120.500 0.061 0.000 2.668 90 R HA 0.882 5.222 4.340 -0.000 0.000 0.272 90 R C -1.777 174.458 176.300 -0.109 0.000 1.019 90 R CA -0.708 55.349 56.100 -0.072 0.000 0.894 90 R CB 1.660 31.922 30.300 -0.062 0.000 1.228 90 R HN 0.953 nan 8.270 nan 0.000 0.460 91 c N 1.193 119.654 118.600 -0.232 0.000 2.971 91 c HA 0.878 5.448 4.570 -0.000 0.000 0.310 91 c C -0.522 173.468 174.090 -0.166 0.000 1.285 91 c CA -0.948 55.281 56.329 -0.167 0.000 1.593 91 c CB 0.742 43.169 42.510 -0.140 0.000 2.076 91 c HN 0.874 nan 8.230 nan 0.000 0.472 92 I N 1.330 121.832 120.570 -0.114 0.000 2.686 92 I HA 0.479 4.649 4.170 -0.000 0.000 0.295 92 I C -1.088 174.966 176.117 -0.105 0.000 1.114 92 I CA -0.344 60.868 61.300 -0.146 0.000 1.038 92 I CB 2.045 39.965 38.000 -0.134 0.000 1.238 92 I HN 0.597 nan 8.210 nan 0.000 0.420 93 Q N 4.183 123.891 119.800 -0.153 0.000 2.304 93 Q HA 0.423 4.763 4.340 -0.000 0.000 0.270 93 Q C -1.121 174.801 176.000 -0.130 0.000 1.035 93 Q CA -0.759 54.991 55.803 -0.089 0.000 0.781 93 Q CB 2.634 31.359 28.738 -0.021 0.000 1.261 93 Q HN 0.492 nan 8.270 nan 0.000 0.444 94 N N 2.357 121.013 118.700 -0.073 0.000 2.518 94 N HA 0.250 4.990 4.740 -0.000 0.000 0.266 94 N C -0.207 175.277 175.510 -0.043 0.000 1.196 94 N CA 0.202 53.215 53.050 -0.061 0.000 0.947 94 N CB 0.665 39.152 38.487 -0.000 0.000 1.098 94 N HN 0.394 nan 8.380 nan 0.000 0.450 95 M N 1.945 121.519 119.600 -0.042 0.000 2.578 95 M HA 0.513 4.993 4.480 -0.000 0.000 0.321 95 M C -2.064 174.250 176.300 0.022 0.000 1.182 95 M CA -2.164 53.129 55.300 -0.013 0.000 0.965 95 M CB 0.662 33.242 32.600 -0.035 0.000 1.694 95 M HN 0.209 nan 8.290 nan 0.000 0.461 96 P HA 0.351 nan 4.420 nan 0.000 0.281 96 P C 0.233 177.551 177.300 0.030 0.000 1.281 96 P CA -0.319 62.799 63.100 0.029 0.000 0.811 96 P CB 1.082 32.797 31.700 0.025 0.000 1.154 97 E N -0.601 119.615 120.200 0.027 0.000 2.140 97 E HA -0.074 4.276 4.350 -0.000 0.000 0.191 97 E C 1.329 177.941 176.600 0.020 0.000 0.973 97 E CA 1.312 57.727 56.400 0.025 0.000 0.829 97 E CB -0.617 29.096 29.700 0.021 0.000 0.781 97 E HN 0.590 nan 8.360 nan 0.000 0.466 98 T N -0.870 113.696 114.554 0.019 0.000 2.645 98 T HA -0.042 4.308 4.350 -0.000 0.000 0.233 98 T C 0.959 175.669 174.700 0.018 0.000 1.158 98 T CA 0.559 62.669 62.100 0.017 0.000 1.610 98 T CB -0.488 68.389 68.868 0.015 0.000 1.059 98 T HN 0.074 nan 8.240 nan 0.000 0.395 99 L N 2.969 124.203 121.223 0.019 0.000 2.417 99 L HA 0.397 4.737 4.340 -0.000 0.000 0.258 99 L C -2.556 174.329 176.870 0.025 0.000 1.088 99 L CA -2.188 52.664 54.840 0.020 0.000 0.975 99 L CB 0.683 42.754 42.059 0.018 0.000 1.341 99 L HN 0.242 nan 8.230 nan 0.000 0.431 100 P HA -0.031 nan 4.420 nan 0.000 0.256 100 P C -0.609 176.717 177.300 0.043 0.000 1.173 100 P CA 0.496 63.618 63.100 0.037 0.000 0.768 100 P CB 0.238 31.960 31.700 0.037 0.000 0.758 101 N N 3.010 121.740 118.700 0.050 0.000 2.946 101 N HA 0.120 4.860 4.740 -0.000 0.000 0.213 101 N C -1.315 174.234 175.510 0.065 0.000 1.440 101 N CA -0.314 52.767 53.050 0.052 0.000 0.745 101 N CB 0.429 38.938 38.487 0.037 0.000 1.471 101 N HN 0.277 nan 8.380 nan 0.000 0.569 102 N N 0.982 119.742 118.700 0.100 0.000 2.399 102 N HA 0.259 4.999 4.740 -0.000 0.000 0.284 102 N C -0.529 175.084 175.510 0.172 0.000 1.025 102 N CA -0.256 52.867 53.050 0.122 0.000 0.885 102 N CB 1.963 40.522 38.487 0.119 0.000 1.339 102 N HN 0.294 nan 8.380 nan 0.000 0.487 103 S N 0.306 116.079 115.700 0.122 0.000 2.525 103 S HA 0.554 5.024 4.470 -0.000 0.000 0.290 103 S C -0.092 174.613 174.600 0.175 0.000 1.152 103 S CA -0.733 57.527 58.200 0.101 0.000 1.072 103 S CB 1.422 64.649 63.200 0.045 0.000 1.027 103 S HN 0.560 nan 8.310 nan 0.000 0.500 104 c N 4.547 123.294 118.600 0.244 0.000 2.396 104 c HA 0.713 5.283 4.570 -0.000 0.000 0.321 104 c C -0.963 173.318 174.090 0.318 0.000 1.233 104 c CA -0.729 55.767 56.329 0.279 0.000 1.440 104 c CB -0.217 42.469 42.510 0.293 0.000 2.110 104 c HN 0.985 nan 8.230 nan 0.000 0.473 105 Y N 4.418 124.800 120.300 0.136 0.000 2.409 105 Y HA 0.700 5.250 4.550 -0.000 0.000 0.339 105 Y C -0.047 175.921 175.900 0.114 0.000 1.033 105 Y CA 0.159 58.338 58.100 0.132 0.000 1.094 105 Y CB 1.548 40.081 38.460 0.122 0.000 1.210 105 Y HN 0.779 nan 8.280 nan 0.000 0.456 106 S N 3.653 119.104 115.700 -0.414 0.000 2.535 106 S HA 0.880 5.350 4.470 -0.000 0.000 0.272 106 S C -1.757 172.536 174.600 -0.511 0.000 1.149 106 S CA 0.004 58.049 58.200 -0.259 0.000 0.888 106 S CB 0.915 64.041 63.200 -0.124 0.000 1.110 106 S HN 1.250 nan 8.310 nan 0.000 0.463 107 A N 2.090 124.664 122.820 -0.411 0.000 2.609 107 A HA 1.036 5.356 4.320 -0.000 0.000 0.291 107 A C -0.052 176.991 177.584 -0.903 0.000 1.096 107 A CA -0.201 51.466 52.037 -0.617 0.000 0.684 107 A CB 1.126 19.887 19.000 -0.398 0.000 1.282 107 A HN 1.770 nan 8.150 nan 0.000 0.412 108 G N -0.867 107.199 108.800 -1.224 0.000 2.495 108 G HA2 0.557 4.517 3.960 -0.000 0.000 0.294 108 G HA3 0.557 4.517 3.960 -0.000 0.000 0.294 108 G C -1.696 173.075 174.900 -0.214 0.000 1.397 108 G CA -0.557 43.960 45.100 -0.971 0.000 0.790 108 G HN 0.786 nan 8.290 nan 0.000 0.486 109 I N 0.618 121.345 120.570 0.261 0.000 2.412 109 I HA 0.697 4.867 4.170 -0.000 0.000 0.296 109 I C 0.374 176.775 176.117 0.472 0.000 0.987 109 I CA -0.731 60.807 61.300 0.397 0.000 1.180 109 I CB 1.908 40.126 38.000 0.362 0.000 1.340 109 I HN 0.788 nan 8.210 nan 0.000 0.455 110 A N 4.787 127.852 122.820 0.407 0.000 2.556 110 A HA 0.703 5.023 4.320 -0.000 0.000 0.294 110 A C -1.183 176.522 177.584 0.202 0.000 1.091 110 A CA -0.764 51.442 52.037 0.281 0.000 0.704 110 A CB 1.848 20.961 19.000 0.189 0.000 1.300 110 A HN 0.613 nan 8.150 nan 0.000 0.406 111 K N 1.273 121.694 120.400 0.035 0.000 2.234 111 K HA 0.700 5.020 4.320 -0.000 0.000 0.277 111 K C -1.291 175.264 176.600 -0.075 0.000 1.038 111 K CA 0.059 56.217 56.287 -0.214 0.000 0.888 111 K CB 0.175 32.465 32.500 -0.350 0.000 1.091 111 K HN 0.573 nan 8.250 nan 0.000 0.467 112 L N 2.702 123.922 121.223 -0.004 0.000 2.301 112 L HA 0.590 4.930 4.340 -0.000 0.000 0.264 112 L C -0.171 176.687 176.870 -0.019 0.000 1.016 112 L CA -1.041 53.774 54.840 -0.042 0.000 0.821 112 L CB 2.175 44.126 42.059 -0.179 0.000 1.346 112 L HN 0.661 nan 8.230 nan 0.000 0.429 113 E N -0.133 120.023 120.200 -0.074 0.000 2.336 113 E HA 0.315 4.665 4.350 -0.000 0.000 0.267 113 E C -1.313 175.226 176.600 -0.102 0.000 0.906 113 E CA -0.967 55.393 56.400 -0.067 0.000 0.781 113 E CB 2.180 31.820 29.700 -0.099 0.000 1.261 113 E HN 0.453 nan 8.360 nan 0.000 0.436 114 E N 0.140 120.296 120.200 -0.074 0.000 2.608 114 E HA -0.011 4.339 4.350 -0.000 0.000 0.259 114 E C 0.688 177.206 176.600 -0.136 0.000 0.951 114 E CA 1.383 57.736 56.400 -0.078 0.000 0.945 114 E CB 0.230 29.903 29.700 -0.046 0.000 0.916 114 E HN 0.853 nan 8.360 nan 0.000 0.477 115 G N 3.672 112.402 108.800 -0.118 0.000 2.258 115 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.233 115 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.233 115 G C 0.051 174.871 174.900 -0.132 0.000 1.006 115 G CA 0.012 45.038 45.100 -0.124 0.000 0.620 115 G HN 0.573 nan 8.290 nan 0.000 0.511 116 D N 1.684 121.993 120.400 -0.152 0.000 2.382 116 D HA 0.504 5.144 4.640 -0.000 0.000 0.240 116 D C 0.617 176.835 176.300 -0.136 0.000 1.146 116 D CA 0.561 54.476 54.000 -0.142 0.000 0.897 116 D CB 0.646 41.353 40.800 -0.156 0.000 1.197 116 D HN 0.590 nan 8.370 nan 0.000 0.432 117 E N 0.513 120.650 120.200 -0.106 0.000 2.266 117 E HA 0.485 4.835 4.350 -0.000 0.000 0.268 117 E C -0.617 175.950 176.600 -0.055 0.000 0.879 117 E CA -0.715 55.633 56.400 -0.086 0.000 0.762 117 E CB 2.046 31.712 29.700 -0.056 0.000 1.199 117 E HN 0.199 nan 8.360 nan 0.000 0.422 118 L N 2.580 123.782 121.223 -0.035 0.000 2.325 118 L HA 0.468 4.808 4.340 -0.000 0.000 0.278 118 L C -0.279 176.728 176.870 0.229 0.000 1.023 118 L CA -0.615 54.267 54.840 0.070 0.000 0.811 118 L CB 1.482 43.548 42.059 0.011 0.000 1.249 118 L HN 0.571 nan 8.230 nan 0.000 0.431 119 Q N 2.642 122.595 119.800 0.254 0.000 2.418 119 Q HA 0.518 4.858 4.340 -0.000 0.000 0.282 119 Q C -1.917 174.046 176.000 -0.062 0.000 1.044 119 Q CA -0.947 54.977 55.803 0.203 0.000 0.813 119 Q CB 2.700 31.555 28.738 0.195 0.000 1.428 119 Q HN 0.393 nan 8.270 nan 0.000 0.402 120 L N 2.011 123.080 121.223 -0.258 0.000 2.280 120 L HA 0.850 5.190 4.340 -0.000 0.000 0.287 120 L C -1.399 175.431 176.870 -0.067 0.000 1.023 120 L CA -0.043 54.586 54.840 -0.351 0.000 0.819 120 L CB 0.704 42.392 42.059 -0.618 0.000 1.212 120 L HN 0.930 nan 8.230 nan 0.000 0.420 121 A N 6.357 129.125 122.820 -0.086 0.000 2.365 121 A HA 0.792 5.112 4.320 -0.000 0.000 0.318 121 A C -0.779 176.732 177.584 -0.121 0.000 1.091 121 A CA -0.573 51.301 52.037 -0.270 0.000 0.763 121 A CB 1.160 20.030 19.000 -0.217 0.000 1.248 121 A HN 0.658 nan 8.150 nan 0.000 0.442 122 I N 2.630 123.063 120.570 -0.228 0.000 2.354 122 I HA 0.295 4.465 4.170 -0.000 0.000 0.286 122 I C -2.186 173.773 176.117 -0.263 0.000 1.007 122 I CA -2.024 59.203 61.300 -0.122 0.000 1.167 122 I CB 2.343 40.299 38.000 -0.073 0.000 1.320 122 I HN 0.365 nan 8.210 nan 0.000 0.458 123 P HA 0.172 nan 4.420 nan 0.000 0.249 123 P C -0.584 176.394 177.300 -0.536 0.000 1.686 123 P CA 0.106 62.746 63.100 -0.767 0.000 0.873 123 P CB -0.155 31.258 31.700 -0.477 0.000 1.828 124 R N 0.029 120.290 120.500 -0.398 0.000 2.604 124 R HA 0.209 4.549 4.340 -0.000 0.000 0.281 124 R C 1.234 177.428 176.300 -0.177 0.000 1.020 124 R CA -0.650 55.301 56.100 -0.248 0.000 0.899 124 R CB 1.165 31.358 30.300 -0.178 0.000 1.205 124 R HN -0.095 nan 8.270 nan 0.000 0.450 125 E N 1.159 121.284 120.200 -0.125 0.000 2.072 125 E HA -0.290 4.060 4.350 -0.000 0.000 0.218 125 E C -0.048 176.529 176.600 -0.037 0.000 1.051 125 E CA 1.805 58.167 56.400 -0.064 0.000 0.880 125 E CB 0.005 29.680 29.700 -0.043 0.000 0.783 125 E HN 0.406 nan 8.360 nan 0.000 0.473 126 N N -0.876 117.802 118.700 -0.036 0.000 2.687 126 N HA 0.269 5.009 4.740 -0.000 0.000 0.275 126 N C -1.496 173.998 175.510 -0.026 0.000 1.789 126 N CA 0.128 53.165 53.050 -0.023 0.000 0.806 126 N CB 0.926 39.406 38.487 -0.013 0.000 1.256 126 N HN 0.153 nan 8.380 nan 0.000 0.500 127 A N 0.990 123.789 122.820 -0.035 0.000 2.584 127 A HA 0.012 4.332 4.320 -0.000 0.000 0.239 127 A C 0.217 177.800 177.584 -0.002 0.000 1.043 127 A CA 0.466 52.495 52.037 -0.013 0.000 0.756 127 A CB 0.192 19.194 19.000 0.002 0.000 0.963 127 A HN 0.418 nan 8.150 nan 0.000 0.511 128 Q N 1.374 121.186 119.800 0.020 0.000 2.389 128 Q HA 0.446 4.786 4.340 -0.000 0.000 0.244 128 Q C -0.969 175.042 176.000 0.018 0.000 1.056 128 Q CA 0.236 56.046 55.803 0.012 0.000 0.908 128 Q CB 0.640 29.388 28.738 0.017 0.000 1.273 128 Q HN 0.575 nan 8.270 nan 0.000 0.471 129 I N 0.421 120.967 120.570 -0.039 0.000 2.785 129 I HA 0.250 4.420 4.170 -0.000 0.000 0.302 129 I C 0.082 176.132 176.117 -0.111 0.000 1.069 129 I CA -0.469 60.763 61.300 -0.114 0.000 1.045 129 I CB 2.209 40.102 38.000 -0.178 0.000 1.236 129 I HN 0.322 nan 8.210 nan 0.000 0.429 130 S N 3.974 119.595 115.700 -0.133 0.000 2.562 130 S HA 0.478 4.948 4.470 -0.000 0.000 0.275 130 S C -0.045 174.497 174.600 -0.096 0.000 1.281 130 S CA -0.249 57.899 58.200 -0.087 0.000 1.045 130 S CB 0.455 63.617 63.200 -0.064 0.000 0.962 130 S HN 0.432 nan 8.310 nan 0.000 0.503 131 L N 3.844 125.030 121.223 -0.061 0.000 3.017 131 L HA 0.463 4.803 4.340 -0.000 0.000 0.255 131 L C -0.442 176.431 176.870 0.005 0.000 1.247 131 L CA 0.039 54.847 54.840 -0.054 0.000 1.038 131 L CB 0.168 42.186 42.059 -0.067 0.000 1.380 131 L HN 0.543 nan 8.230 nan 0.000 0.548 132 D N -0.478 119.937 120.400 0.026 0.000 2.304 132 D HA 0.247 4.887 4.640 -0.000 0.000 0.250 132 D C 1.418 177.792 176.300 0.122 0.000 1.107 132 D CA 0.214 54.252 54.000 0.063 0.000 0.885 132 D CB 1.841 42.675 40.800 0.057 0.000 1.192 132 D HN 0.174 nan 8.370 nan 0.000 0.436 133 G N 1.752 110.637 108.800 0.141 0.000 2.527 133 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.219 133 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.219 133 G C 0.884 175.937 174.900 0.256 0.000 1.117 133 G CA 0.497 45.721 45.100 0.207 0.000 0.759 133 G HN 0.547 nan 8.290 nan 0.000 0.556 134 D N 0.123 120.650 120.400 0.211 0.000 2.360 134 D HA -0.034 4.606 4.640 -0.000 0.000 0.210 134 D C 2.112 178.622 176.300 0.349 0.000 1.047 134 D CA 0.880 55.017 54.000 0.228 0.000 0.854 134 D CB -0.194 40.683 40.800 0.129 0.000 0.936 134 D HN 0.423 nan 8.370 nan 0.000 0.514 135 V N -2.661 117.428 119.914 0.292 0.000 3.455 135 V HA 0.291 4.411 4.120 -0.000 0.000 0.250 135 V C 0.823 176.949 176.094 0.053 0.000 1.230 135 V CA 0.650 63.069 62.300 0.199 0.000 1.105 135 V CB 0.192 32.061 31.823 0.077 0.000 0.850 135 V HN 0.198 nan 8.190 nan 0.000 0.461 136 T N 2.066 116.682 114.554 0.103 0.000 2.906 136 T HA 0.719 5.069 4.350 -0.000 0.000 0.302 136 T C -1.027 173.841 174.700 0.279 0.000 1.002 136 T CA -0.489 61.583 62.100 -0.046 0.000 0.988 136 T CB 0.710 69.514 68.868 -0.108 0.000 0.972 136 T HN 0.570 nan 8.240 nan 0.000 0.447 137 F N 2.910 123.040 119.950 0.299 0.000 2.664 137 F HA 0.946 5.473 4.527 -0.000 0.000 0.317 137 F C -1.845 174.005 175.800 0.084 0.000 1.108 137 F CA -1.938 56.218 58.000 0.260 0.000 0.957 137 F CB 1.269 40.409 39.000 0.233 0.000 1.365 137 F HN 0.438 nan 8.300 nan 0.000 0.475 138 F N 0.412 120.202 119.950 -0.267 0.000 2.596 138 F HA 0.843 5.370 4.527 -0.000 0.000 0.311 138 F C -0.702 174.713 175.800 -0.642 0.000 1.116 138 F CA -1.128 56.520 58.000 -0.586 0.000 0.957 138 F CB 1.936 40.248 39.000 -1.147 0.000 1.250 138 F HN 0.993 nan 8.300 nan 0.000 0.444 139 G N 2.188 110.216 108.800 -1.287 0.000 2.646 139 G HA2 0.810 4.770 3.960 -0.000 0.000 0.291 139 G HA3 0.810 4.770 3.960 -0.000 0.000 0.291 139 G C -2.453 171.706 174.900 -1.235 0.000 1.445 139 G CA -0.322 43.966 45.100 -1.354 0.000 0.814 139 G HN 1.174 nan 8.290 nan 0.000 0.495 140 A N -0.166 122.293 122.820 -0.601 0.000 2.449 140 A HA 0.862 5.182 4.320 -0.000 0.000 0.302 140 A C -1.413 176.247 177.584 0.127 0.000 1.048 140 A CA -0.614 51.298 52.037 -0.209 0.000 0.708 140 A CB 1.907 20.737 19.000 -0.282 0.000 1.274 140 A HN 1.587 nan 8.150 nan 0.000 0.410 141 L N 1.428 122.864 121.223 0.354 0.000 2.410 141 L HA 0.628 4.968 4.340 -0.000 0.000 0.270 141 L C -0.406 176.653 176.870 0.315 0.000 0.983 141 L CA -0.645 54.410 54.840 0.358 0.000 0.822 141 L CB 1.746 44.050 42.059 0.409 0.000 1.285 141 L HN 0.815 nan 8.230 nan 0.000 0.409 142 K N 5.011 125.494 120.400 0.137 0.000 2.276 142 K HA 0.475 4.795 4.320 -0.000 0.000 0.283 142 K C -1.072 175.434 176.600 -0.156 0.000 1.044 142 K CA -0.463 55.650 56.287 -0.291 0.000 0.944 142 K CB 0.811 33.065 32.500 -0.410 0.000 1.012 142 K HN 0.640 nan 8.250 nan 0.000 0.472 143 L N 5.259 126.376 121.223 -0.176 0.000 2.375 143 L HA 0.295 4.635 4.340 -0.000 0.000 0.271 143 L C 0.401 177.224 176.870 -0.077 0.000 1.107 143 L CA -0.828 53.974 54.840 -0.063 0.000 0.806 143 L CB 0.726 42.787 42.059 0.003 0.000 1.146 143 L HN 0.597 nan 8.230 nan 0.000 0.447 144 L N 0.000 121.193 121.223 -0.050 0.000 2.949 144 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 144 L CA 0.000 54.816 54.840 -0.040 0.000 0.813 144 L CB 0.000 42.040 42.059 -0.032 0.000 0.961 144 L HN 0.000 nan 8.230 nan 0.000 0.502