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_A 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 -1.034 113.523 114.554 0.005 0.000 2.901 2 T HA 0.720 5.070 4.350 -0.000 0.000 0.293 2 T C -1.086 173.623 174.700 0.014 0.000 1.084 2 T CA -0.602 61.504 62.100 0.010 0.000 1.008 2 T CB 2.495 71.374 68.868 0.019 0.000 1.170 2 T HN 0.228 nan 8.240 nan 0.000 0.509 3 Q N 1.397 121.212 119.800 0.025 0.000 2.400 3 Q HA 0.370 4.710 4.340 -0.000 0.000 0.255 3 Q C -1.127 174.917 176.000 0.074 0.000 1.008 3 Q CA -0.891 54.932 55.803 0.034 0.000 0.841 3 Q CB 0.974 29.731 28.738 0.033 0.000 1.220 3 Q HN 0.556 nan 8.270 nan 0.000 0.474 4 D N 2.047 122.492 120.400 0.075 0.000 2.399 4 D HA 0.219 4.859 4.640 -0.000 0.000 0.241 4 D C -0.250 176.140 176.300 0.151 0.000 1.133 4 D CA 0.097 54.163 54.000 0.111 0.000 0.890 4 D CB 0.656 41.520 40.800 0.108 0.000 1.201 4 D HN 0.606 nan 8.370 nan 0.000 0.432 5 C N 0.590 119.980 119.300 0.150 0.000 3.284 5 C HA 0.782 5.242 4.460 -0.000 0.000 0.338 5 C C -1.091 173.834 174.990 -0.108 0.000 1.237 5 C CA -1.180 57.907 59.018 0.115 0.000 1.276 5 C CB 0.106 28.001 27.740 0.257 0.000 1.601 5 C HN 0.662 nan 8.230 nan 0.000 0.494 6 L N 1.446 122.493 121.223 -0.294 0.000 2.470 6 L HA 0.676 5.016 4.340 -0.000 0.000 0.268 6 L C -0.889 175.601 176.870 -0.633 0.000 0.964 6 L CA -0.015 54.505 54.840 -0.534 0.000 0.839 6 L CB 1.831 43.683 42.059 -0.345 0.000 1.276 6 L HN 0.988 nan 8.230 nan 0.000 0.403 7 Q N 3.474 122.771 119.800 -0.838 0.000 2.353 7 Q HA 0.587 4.927 4.340 -0.000 0.000 0.268 7 Q C -1.800 173.994 176.000 -0.343 0.000 1.045 7 Q CA -0.795 54.705 55.803 -0.505 0.000 0.811 7 Q CB 2.093 30.659 28.738 -0.286 0.000 1.305 7 Q HN 0.551 nan 8.270 nan 0.000 0.447 8 L N 3.680 124.716 121.223 -0.311 0.000 2.334 8 L HA 0.607 4.947 4.340 -0.000 0.000 0.273 8 L C -0.640 176.244 176.870 0.024 0.000 1.013 8 L CA -0.503 54.213 54.840 -0.207 0.000 0.816 8 L CB 1.844 43.589 42.059 -0.523 0.000 1.278 8 L HN 0.698 nan 8.230 nan 0.000 0.431 9 I N 0.981 121.719 120.570 0.281 0.000 2.730 9 I HA 0.573 4.743 4.170 -0.000 0.000 0.298 9 I C -0.075 176.392 176.117 0.584 0.000 1.089 9 I CA -0.952 60.607 61.300 0.431 0.000 1.041 9 I CB 2.158 40.318 38.000 0.267 0.000 1.235 9 I HN 0.724 nan 8.210 nan 0.000 0.423 10 A N 3.406 126.533 122.820 0.512 0.000 2.540 10 A HA 0.069 4.389 4.320 -0.000 0.000 0.239 10 A C -0.381 177.274 177.584 0.118 0.000 1.061 10 A CA 0.233 52.384 52.037 0.191 0.000 0.758 10 A CB -0.032 18.992 19.000 0.040 0.000 0.991 10 A HN 0.660 nan 8.150 nan 0.000 0.502 11 D N 1.637 122.055 120.400 0.031 0.000 2.473 11 D HA 0.278 4.918 4.640 -0.000 0.000 0.226 11 D C 1.266 177.561 176.300 -0.008 0.000 1.089 11 D CA 0.336 54.356 54.000 0.033 0.000 0.883 11 D CB 0.442 41.264 40.800 0.037 0.000 1.029 11 D HN 0.405 nan 8.370 nan 0.000 0.517 12 S N 2.440 118.144 115.700 0.006 0.000 2.537 12 S HA -0.127 4.342 4.470 -0.000 0.000 0.240 12 S C 1.069 175.664 174.600 -0.007 0.000 0.981 12 S CA 0.567 58.763 58.200 -0.007 0.000 0.948 12 S CB -0.159 63.045 63.200 0.007 0.000 0.759 12 S HN 0.585 nan 8.310 nan 0.000 0.531 13 E N 1.456 121.655 120.200 -0.000 0.000 2.463 13 E HA 0.088 4.438 4.350 -0.000 0.000 0.193 13 E C 0.332 176.928 176.600 -0.007 0.000 1.041 13 E CA 0.352 56.752 56.400 -0.000 0.000 0.879 13 E CB 0.505 30.210 29.700 0.009 0.000 0.997 13 E HN 0.761 nan 8.360 nan 0.000 0.478 14 T N -1.570 112.973 114.554 -0.018 0.000 2.903 14 T HA 0.473 4.823 4.350 -0.000 0.000 0.299 14 T C -2.945 171.732 174.700 -0.037 0.000 1.093 14 T CA -2.396 59.691 62.100 -0.023 0.000 1.002 14 T CB 2.148 71.003 68.868 -0.022 0.000 1.127 14 T HN -0.309 nan 8.240 nan 0.000 0.488 15 P HA 0.237 nan 4.420 nan 0.000 0.272 15 P C 0.159 177.430 177.300 -0.049 0.000 1.223 15 P CA -0.251 62.828 63.100 -0.035 0.000 0.784 15 P CB 0.203 31.890 31.700 -0.022 0.000 0.923 16 T N -0.013 114.509 114.554 -0.054 0.000 2.916 16 T HA 0.282 4.632 4.350 -0.000 0.000 0.303 16 T C 0.475 175.165 174.700 -0.016 0.000 1.025 16 T CA -0.506 61.555 62.100 -0.064 0.000 1.142 16 T CB -0.199 68.628 68.868 -0.069 0.000 0.947 16 T HN 0.149 nan 8.240 nan 0.000 0.544 17 I N 2.498 123.076 120.570 0.012 0.000 2.471 17 I HA 0.162 4.332 4.170 -0.000 0.000 0.286 17 I C 0.574 176.781 176.117 0.150 0.000 1.079 17 I CA -0.321 61.017 61.300 0.062 0.000 1.398 17 I CB 0.880 38.907 38.000 0.046 0.000 1.403 17 I HN 0.603 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 0.590 4.930 4.340 -0.000 0.000 0.260 18 Q C -0.927 175.162 176.000 0.150 0.000 0.964 18 Q CA -0.471 55.413 55.803 0.134 0.000 0.880 18 Q CB 1.690 30.470 28.738 0.070 0.000 1.286 18 Q HN 0.490 nan 8.270 nan 0.000 0.445 19 K N 0.739 121.276 120.400 0.228 0.000 2.622 19 K HA 0.424 4.744 4.320 -0.000 0.000 0.263 19 K C -0.367 176.390 176.600 0.262 0.000 0.947 19 K CA 0.201 56.601 56.287 0.188 0.000 0.885 19 K CB 0.801 33.359 32.500 0.097 0.000 1.362 19 K HN 0.656 nan 8.250 nan 0.000 0.413 20 G N 2.917 111.818 108.800 0.169 0.000 2.321 20 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.287 20 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.287 20 G C 0.259 175.340 174.900 0.302 0.000 1.018 20 G CA 1.710 46.925 45.100 0.191 0.000 0.855 20 G HN 2.121 nan 8.290 nan 0.000 0.507 21 S N -4.040 111.784 115.700 0.207 0.000 3.561 21 S HA -0.274 4.196 4.470 -0.000 0.000 0.318 21 S C 0.196 174.840 174.600 0.074 0.000 1.181 21 S CA 1.748 60.021 58.200 0.121 0.000 0.916 21 S CB -2.239 61.001 63.200 0.067 0.000 0.966 21 S HN 1.737 nan 8.310 nan 0.000 0.550 22 Y N 0.503 120.819 120.300 0.027 0.000 2.524 22 Y HA 0.674 5.224 4.550 -0.000 0.000 0.344 22 Y C 0.784 176.611 175.900 -0.121 0.000 1.012 22 Y CA -0.589 57.453 58.100 -0.097 0.000 1.068 22 Y CB 2.237 40.610 38.460 -0.144 0.000 1.249 22 Y HN 0.256 nan 8.280 nan 0.000 0.468 23 T N 3.754 118.206 114.554 -0.169 0.000 2.797 23 T HA 0.532 4.882 4.350 -0.000 0.000 0.279 23 T C -1.239 173.252 174.700 -0.349 0.000 0.991 23 T CA -0.486 61.538 62.100 -0.128 0.000 0.979 23 T CB 0.057 68.863 68.868 -0.104 0.000 0.943 23 T HN 0.206 nan 8.240 nan 0.000 0.444 24 F N 1.759 121.680 119.950 -0.048 0.000 2.467 24 F HA 0.459 4.986 4.527 -0.000 0.000 0.336 24 F C 0.282 175.923 175.800 -0.264 0.000 1.123 24 F CA -1.161 56.770 58.000 -0.114 0.000 0.964 24 F CB 1.182 40.137 39.000 -0.074 0.000 1.136 24 F HN 0.200 nan 8.300 nan 0.000 0.447 25 V N 4.850 124.570 119.914 -0.325 0.000 2.655 25 V HA 0.114 4.234 4.120 -0.000 0.000 0.300 25 V C -2.117 173.452 176.094 -0.875 0.000 1.044 25 V CA -1.319 60.556 62.300 -0.709 0.000 1.095 25 V CB 0.499 31.575 31.823 -1.245 0.000 0.952 25 V HN 0.484 nan 8.190 nan 0.000 0.485 26 P HA 0.196 nan 4.420 nan 0.000 0.284 26 P C -0.919 176.175 177.300 -0.343 0.000 1.343 26 P CA -0.192 62.697 63.100 -0.351 0.000 0.826 26 P CB 0.221 31.814 31.700 -0.178 0.000 0.956 27 W N 4.068 125.397 121.300 0.049 0.000 2.283 27 W HA 0.553 5.213 4.660 -0.000 0.000 0.341 27 W C -0.162 176.384 176.519 0.045 0.000 1.206 27 W CA -0.755 56.626 57.345 0.059 0.000 1.294 27 W CB 0.719 30.232 29.460 0.088 0.000 1.154 27 W HN 0.157 nan 8.180 nan 0.000 0.613 28 L N 2.645 124.093 121.223 0.376 0.000 2.422 28 L HA 0.472 4.812 4.340 -0.000 0.000 0.264 28 L C -1.045 175.925 176.870 0.167 0.000 0.984 28 L CA -1.088 53.876 54.840 0.207 0.000 0.819 28 L CB 1.564 43.720 42.059 0.161 0.000 1.330 28 L HN 0.340 nan 8.230 nan 0.000 0.410 29 L N 2.692 123.974 121.223 0.098 0.000 2.513 29 L HA 0.241 4.581 4.340 -0.000 0.000 0.272 29 L C 1.058 177.966 176.870 0.064 0.000 1.187 29 L CA 1.141 56.007 54.840 0.043 0.000 0.895 29 L CB 1.073 43.145 42.059 0.021 0.000 1.147 29 L HN 0.862 nan 8.230 nan 0.000 0.483 30 S N 4.912 120.636 115.700 0.040 0.000 2.355 30 S HA 0.271 4.741 4.470 -0.000 0.000 0.216 30 S C 0.018 174.741 174.600 0.205 0.000 1.037 30 S CA 0.547 58.819 58.200 0.120 0.000 0.955 30 S CB -0.032 63.247 63.200 0.132 0.000 0.877 30 S HN 0.687 nan 8.310 nan 0.000 0.488 31 F N 0.096 120.053 119.950 0.011 0.000 2.725 31 F HA 0.707 5.234 4.527 -0.000 0.000 0.309 31 F C -1.312 174.488 175.800 -0.000 0.000 1.132 31 F CA -1.159 56.845 58.000 0.008 0.000 0.957 31 F CB 1.112 40.117 39.000 0.009 0.000 1.286 31 F HN 0.017 nan 8.300 nan 0.000 0.440 32 K N 2.961 123.402 120.400 0.067 0.000 2.443 32 K HA 0.670 4.990 4.320 -0.000 0.000 0.252 32 K C -1.773 174.937 176.600 0.183 0.000 0.933 32 K CA -0.885 55.378 56.287 -0.039 0.000 0.792 32 K CB 2.195 34.672 32.500 -0.038 0.000 1.185 32 K HN 1.017 nan 8.250 nan 0.000 0.425 33 R N 3.058 123.662 120.500 0.172 0.000 2.502 33 R HA 0.485 4.825 4.340 -0.000 0.000 0.298 33 R C -0.629 175.741 176.300 0.118 0.000 1.018 33 R CA 0.320 56.538 56.100 0.198 0.000 0.899 33 R CB 1.412 31.900 30.300 0.314 0.000 1.181 33 R HN 0.935 nan 8.270 nan 0.000 0.444 34 G N 1.477 110.327 108.800 0.083 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 0.081 175.010 174.900 0.049 0.000 1.308 34 G CA -0.047 45.091 45.100 0.063 0.000 0.924 34 G HN 0.803 nan 8.290 nan 0.000 0.540 35 S N -1.568 114.161 115.700 0.048 0.000 2.604 35 S HA 0.557 5.027 4.470 -0.000 0.000 0.235 35 S C 2.247 176.875 174.600 0.047 0.000 1.043 35 S CA 1.230 59.452 58.200 0.038 0.000 0.997 35 S CB 0.671 63.890 63.200 0.032 0.000 0.956 35 S HN 2.171 nan 8.310 nan 0.000 0.535 36 A N 1.431 124.299 122.820 0.080 0.000 2.070 36 A HA 0.381 4.701 4.320 -0.000 0.000 0.220 36 A C 0.714 178.355 177.584 0.095 0.000 1.159 36 A CA 0.721 52.838 52.037 0.133 0.000 0.656 36 A CB -0.412 18.728 19.000 0.234 0.000 0.800 36 A HN 0.570 nan 8.150 nan 0.000 0.453 37 L N -0.867 120.378 121.223 0.037 0.000 2.408 37 L HA 0.562 4.902 4.340 -0.000 0.000 0.268 37 L C -0.626 176.198 176.870 -0.077 0.000 0.986 37 L CA -0.480 54.326 54.840 -0.057 0.000 0.820 37 L CB 2.270 44.276 42.059 -0.088 0.000 1.303 37 L HN 0.160 nan 8.230 nan 0.000 0.411 38 E N 0.962 121.102 120.200 -0.101 0.000 2.369 38 E HA 0.359 4.709 4.350 -0.000 0.000 0.270 38 E C -1.434 175.105 176.600 -0.102 0.000 0.909 38 E CA -0.889 55.461 56.400 -0.084 0.000 0.775 38 E CB 2.734 32.401 29.700 -0.055 0.000 1.270 38 E HN 0.593 nan 8.360 nan 0.000 0.445 39 E N 1.897 122.049 120.200 -0.080 0.000 2.216 39 E HA 0.425 4.775 4.350 -0.000 0.000 0.279 39 E C -0.716 175.864 176.600 -0.033 0.000 0.997 39 E CA -0.766 55.595 56.400 -0.065 0.000 0.817 39 E CB 1.787 31.459 29.700 -0.047 0.000 1.096 39 E HN 0.156 nan 8.360 nan 0.000 0.393 40 K N 3.008 123.397 120.400 -0.019 0.000 2.581 40 K HA 0.079 4.399 4.320 -0.000 0.000 0.249 40 K C -0.980 175.623 176.600 0.005 0.000 0.966 40 K CA -0.481 55.798 56.287 -0.012 0.000 0.811 40 K CB 1.114 33.596 32.500 -0.028 0.000 1.223 40 K HN 0.704 nan 8.250 nan 0.000 0.438 41 E N 3.369 123.574 120.200 0.007 0.000 2.199 41 E HA -0.382 3.968 4.350 -0.000 0.000 0.208 41 E C -0.375 176.244 176.600 0.031 0.000 1.310 41 E CA 0.900 57.303 56.400 0.005 0.000 0.709 41 E CB -1.269 28.418 29.700 -0.021 0.000 1.127 41 E HN 0.932 nan 8.360 nan 0.000 0.354 42 N N -0.685 118.068 118.700 0.088 0.000 2.782 42 N HA -0.212 4.528 4.740 -0.000 0.000 0.251 42 N C -0.682 174.988 175.510 0.267 0.000 1.101 42 N CA 1.641 54.812 53.050 0.203 0.000 0.764 42 N CB -0.137 38.436 38.487 0.143 0.000 1.122 42 N HN 0.349 nan 8.380 nan 0.000 0.561 43 K N 0.094 120.581 120.400 0.144 0.000 2.433 43 K HA 0.580 4.900 4.320 -0.000 0.000 0.252 43 K C -0.399 176.216 176.600 0.025 0.000 1.015 43 K CA -0.704 55.661 56.287 0.132 0.000 0.860 43 K CB 1.575 34.118 32.500 0.072 0.000 1.359 43 K HN 0.009 nan 8.250 nan 0.000 0.452 44 I N 2.585 123.140 120.570 -0.025 0.000 2.321 44 I HA 0.186 4.356 4.170 -0.000 0.000 0.291 44 I C -0.790 175.236 176.117 -0.152 0.000 0.998 44 I CA -0.861 60.340 61.300 -0.165 0.000 1.227 44 I CB 0.997 38.786 38.000 -0.351 0.000 1.368 44 I HN 0.250 nan 8.210 nan 0.000 0.466 45 L N 8.575 129.714 121.223 -0.141 0.000 2.289 45 L HA 0.442 4.782 4.340 -0.000 0.000 0.285 45 L C -0.392 176.377 176.870 -0.168 0.000 1.049 45 L CA -0.208 54.553 54.840 -0.131 0.000 0.804 45 L CB 1.493 43.499 42.059 -0.089 0.000 1.195 45 L HN 0.272 nan 8.230 nan 0.000 0.428 46 V N 6.435 126.231 119.914 -0.196 0.000 2.461 46 V HA 0.346 4.465 4.120 -0.000 0.000 0.275 46 V C 0.701 176.731 176.094 -0.106 0.000 1.047 46 V CA -0.498 61.668 62.300 -0.224 0.000 0.955 46 V CB 0.954 32.581 31.823 -0.326 0.000 0.988 46 V HN 0.772 nan 8.190 nan 0.000 0.471 47 K N 2.649 123.024 120.400 -0.042 0.000 2.360 47 K HA 0.346 4.666 4.320 -0.000 0.000 0.196 47 K C 0.183 176.804 176.600 0.035 0.000 1.049 47 K CA 0.202 56.486 56.287 -0.006 0.000 1.049 47 K CB 0.985 33.486 32.500 0.001 0.000 0.881 47 K HN 0.689 nan 8.250 nan 0.000 0.542 48 E N 1.152 121.409 120.200 0.094 0.000 2.263 48 E HA 0.120 4.470 4.350 -0.000 0.000 0.268 48 E C -0.849 175.870 176.600 0.199 0.000 0.884 48 E CA -0.444 56.030 56.400 0.124 0.000 0.766 48 E CB 2.134 31.913 29.700 0.131 0.000 1.196 48 E HN 0.030 nan 8.360 nan 0.000 0.416 49 T N 0.157 114.785 114.554 0.122 0.000 2.899 49 T HA 0.708 5.058 4.350 -0.000 0.000 0.295 49 T C 0.543 175.322 174.700 0.131 0.000 1.033 49 T CA 0.317 62.498 62.100 0.135 0.000 1.084 49 T CB 1.278 70.174 68.868 0.046 0.000 0.979 49 T HN 0.679 nan 8.240 nan 0.000 0.532 50 G N 0.938 109.819 108.800 0.134 0.000 2.344 50 G HA2 0.357 4.317 3.960 -0.000 0.000 0.282 50 G HA3 0.357 4.317 3.960 -0.000 0.000 0.282 50 G C -2.116 172.689 174.900 -0.159 0.000 1.281 50 G CA -1.068 44.001 45.100 -0.053 0.000 0.877 50 G HN 0.705 nan 8.290 nan 0.000 0.494 51 Y N -0.089 120.124 120.300 -0.145 0.000 2.328 51 Y HA 0.734 5.284 4.550 -0.000 0.000 0.337 51 Y C -0.237 175.551 175.900 -0.187 0.000 1.008 51 Y CA -0.259 57.832 58.100 -0.015 0.000 1.129 51 Y CB 1.465 39.931 38.460 0.010 0.000 1.185 51 Y HN 0.363 nan 8.280 nan 0.000 0.476 52 F N 2.964 123.037 119.950 0.204 0.000 2.546 52 F HA 0.403 4.929 4.527 -0.000 0.000 0.320 52 F C -0.737 175.218 175.800 0.259 0.000 1.076 52 F CA -1.414 56.700 58.000 0.189 0.000 0.928 52 F CB 1.277 40.329 39.000 0.087 0.000 1.189 52 F HN 0.281 nan 8.300 nan 0.000 0.465 53 F N 4.289 124.421 119.950 0.303 0.000 2.405 53 F HA 0.696 5.223 4.527 -0.000 0.000 0.355 53 F C -0.858 175.098 175.800 0.260 0.000 1.121 53 F CA -1.015 57.129 58.000 0.240 0.000 1.112 53 F CB 0.278 39.394 39.000 0.193 0.000 1.126 53 F HN 0.251 nan 8.300 nan 0.000 0.481 54 I N 7.743 128.102 120.570 -0.350 0.000 2.474 54 I HA 0.407 4.577 4.170 -0.000 0.000 0.294 54 I C -1.196 174.635 176.117 -0.476 0.000 1.005 54 I CA -1.039 60.078 61.300 -0.305 0.000 1.113 54 I CB 1.718 39.703 38.000 -0.024 0.000 1.289 54 I HN 0.628 nan 8.210 nan 0.000 0.436 55 Y N 2.889 122.979 120.300 -0.351 0.000 2.597 55 Y HA 0.952 5.502 4.550 -0.000 0.000 0.340 55 Y C -0.509 175.374 175.900 -0.028 0.000 1.097 55 Y CA -1.238 56.669 58.100 -0.321 0.000 1.037 55 Y CB 1.804 40.123 38.460 -0.236 0.000 1.305 55 Y HN 0.641 nan 8.280 nan 0.000 0.463 56 G N 1.054 109.840 108.800 -0.023 0.000 2.702 56 G HA2 0.493 4.453 3.960 -0.000 0.000 0.296 56 G HA3 0.493 4.453 3.960 -0.000 0.000 0.296 56 G C -2.613 172.194 174.900 -0.155 0.000 1.463 56 G CA -0.960 44.159 45.100 0.031 0.000 0.890 56 G HN 0.884 nan 8.290 nan 0.000 0.534 57 Q N 0.087 119.634 119.800 -0.422 0.000 2.345 57 Q HA 0.717 5.057 4.340 -0.000 0.000 0.275 57 Q C -1.880 173.792 176.000 -0.548 0.000 1.063 57 Q CA -0.743 54.791 55.803 -0.449 0.000 0.819 57 Q CB 3.015 31.379 28.738 -0.623 0.000 1.356 57 Q HN 0.551 nan 8.270 nan 0.000 0.418 58 V N 3.472 123.106 119.914 -0.467 0.000 2.760 58 V HA 0.417 4.536 4.120 -0.000 0.000 0.309 58 V C -0.830 174.923 176.094 -0.569 0.000 1.077 58 V CA -0.827 61.108 62.300 -0.609 0.000 0.910 58 V CB 2.021 33.274 31.823 -0.949 0.000 1.008 58 V HN 0.810 nan 8.190 nan 0.000 0.424 59 L N 4.825 125.766 121.223 -0.470 0.000 2.255 59 L HA 0.546 4.886 4.340 -0.000 0.000 0.289 59 L C -1.292 175.344 176.870 -0.389 0.000 1.046 59 L CA -0.391 54.274 54.840 -0.292 0.000 0.816 59 L CB 0.570 42.552 42.059 -0.128 0.000 1.197 59 L HN 0.646 nan 8.230 nan 0.000 0.427 60 Y N 2.329 122.614 120.300 -0.025 0.000 2.327 60 Y HA 0.192 4.742 4.550 -0.000 0.000 0.336 60 Y C 1.257 177.143 175.900 -0.024 0.000 1.035 60 Y CA -0.433 57.646 58.100 -0.034 0.000 1.165 60 Y CB 1.469 39.908 38.460 -0.035 0.000 1.181 60 Y HN 0.564 nan 8.280 nan 0.000 0.494 61 T N -1.946 112.669 114.554 0.101 0.000 3.380 61 T HA 0.137 4.487 4.350 -0.000 0.000 0.289 61 T C -0.691 174.041 174.700 0.052 0.000 1.012 61 T CA -0.602 61.532 62.100 0.057 0.000 0.944 61 T CB -0.204 68.675 68.868 0.020 0.000 1.172 61 T HN 0.464 nan 8.240 nan 0.000 0.502 62 D N 2.098 122.542 120.400 0.074 0.000 2.256 62 D HA 0.248 4.888 4.640 -0.000 0.000 0.246 62 D C 0.665 176.976 176.300 0.019 0.000 1.042 62 D CA -0.737 53.286 54.000 0.039 0.000 0.841 62 D CB 1.921 42.745 40.800 0.039 0.000 1.223 62 D HN 0.419 nan 8.370 nan 0.000 0.470 63 K N 1.139 121.548 120.400 0.015 0.000 2.520 63 K HA 0.121 4.441 4.320 -0.000 0.000 0.205 63 K C 0.096 176.712 176.600 0.028 0.000 1.035 63 K CA -0.250 56.049 56.287 0.019 0.000 1.188 63 K CB -0.329 32.187 32.500 0.026 0.000 0.894 63 K HN 0.091 nan 8.250 nan 0.000 0.497 64 T N 2.631 117.183 114.554 -0.003 0.000 3.953 64 T HA -0.064 4.286 4.350 -0.000 0.000 0.236 64 T C 0.153 174.851 174.700 -0.002 0.000 0.861 64 T CA 0.236 62.349 62.100 0.022 0.000 0.909 64 T CB -1.314 67.526 68.868 -0.048 0.000 1.240 64 T HN 0.648 nan 8.240 nan 0.000 0.683 65 Y N -1.193 119.079 120.300 -0.047 0.000 3.092 65 Y HA -0.431 4.119 4.550 -0.000 0.000 0.490 65 Y C 0.067 175.928 175.900 -0.065 0.000 0.985 65 Y CA 1.105 59.177 58.100 -0.047 0.000 2.980 65 Y CB -1.687 36.748 38.460 -0.042 0.000 0.769 65 Y HN 0.556 nan 8.280 nan 0.000 0.556 66 A N 1.356 123.608 122.820 -0.946 0.000 2.456 66 A HA 0.733 5.053 4.320 -0.000 0.000 0.288 66 A C -0.620 176.584 177.584 -0.634 0.000 1.042 66 A CA -0.477 51.084 52.037 -0.794 0.000 0.738 66 A CB 1.046 19.424 19.000 -1.037 0.000 1.266 66 A HN 0.295 nan 8.150 nan 0.000 0.407 67 M N 1.035 120.311 119.600 -0.541 0.000 2.690 67 M HA 0.885 5.365 4.480 -0.000 0.000 0.302 67 M C 0.358 176.188 176.300 -0.783 0.000 1.234 67 M CA -0.239 54.625 55.300 -0.726 0.000 0.853 67 M CB 1.857 33.868 32.600 -0.982 0.000 1.748 67 M HN 1.505 nan 8.290 nan 0.000 0.469 68 G N 0.332 108.634 108.800 -0.829 0.000 2.328 68 G HA2 0.498 4.458 3.960 -0.000 0.000 0.295 68 G HA3 0.498 4.458 3.960 -0.000 0.000 0.295 68 G C -1.842 173.064 174.900 0.011 0.000 1.413 68 G CA -0.756 44.128 45.100 -0.359 0.000 0.817 68 G HN 1.027 nan 8.290 nan 0.000 0.546 69 H N -1.525 117.560 119.070 0.025 0.000 2.941 69 H HA 0.818 5.373 4.556 -0.000 0.000 0.344 69 H C -1.384 173.940 175.328 -0.007 0.000 1.235 69 H CA -1.126 54.934 56.048 0.020 0.000 1.149 69 H CB 1.570 31.367 29.762 0.058 0.000 1.885 69 H HN 0.580 nan 8.280 nan 0.000 0.558 70 L N 1.394 122.651 121.223 0.057 0.000 2.386 70 L HA 0.495 4.835 4.340 -0.000 0.000 0.271 70 L C -0.320 176.568 176.870 0.031 0.000 0.993 70 L CA -0.853 53.989 54.840 0.005 0.000 0.819 70 L CB 2.423 44.496 42.059 0.022 0.000 1.294 70 L HN 0.425 nan 8.230 nan 0.000 0.414 71 I N 2.769 123.364 120.570 0.043 0.000 2.307 71 I HA 0.291 4.461 4.170 -0.000 0.000 0.289 71 I C -0.254 175.882 176.117 0.032 0.000 1.021 71 I CA -0.152 61.193 61.300 0.074 0.000 1.224 71 I CB 1.316 39.454 38.000 0.231 0.000 1.376 71 I HN 0.642 nan 8.210 nan 0.000 0.470 72 Q N 6.093 125.912 119.800 0.032 0.000 2.297 72 Q HA 0.601 4.941 4.340 -0.000 0.000 0.268 72 Q C -0.591 175.413 176.000 0.008 0.000 1.045 72 Q CA -1.014 54.789 55.803 -0.000 0.000 0.861 72 Q CB 3.010 31.749 28.738 0.002 0.000 1.344 72 Q HN 0.475 nan 8.270 nan 0.000 0.452 73 R N 1.194 121.676 120.500 -0.031 0.000 2.480 73 R HA 0.329 4.669 4.340 -0.000 0.000 0.306 73 R C -1.230 175.045 176.300 -0.041 0.000 0.958 73 R CA -0.532 55.544 56.100 -0.040 0.000 0.861 73 R CB 1.067 31.329 30.300 -0.063 0.000 1.171 73 R HN 0.488 nan 8.270 nan 0.000 0.445 74 K N 4.222 124.595 120.400 -0.044 0.000 2.292 74 K HA 0.220 4.540 4.320 -0.000 0.000 0.270 74 K C -0.588 175.978 176.600 -0.057 0.000 1.062 74 K CA -0.468 55.791 56.287 -0.046 0.000 0.916 74 K CB 1.580 34.053 32.500 -0.045 0.000 1.166 74 K HN 0.374 nan 8.250 nan 0.000 0.458 75 K N 1.679 122.051 120.400 -0.047 0.000 2.401 75 K HA 0.008 4.328 4.320 -0.000 0.000 0.278 75 K C 1.187 177.751 176.600 -0.060 0.000 1.018 75 K CA -0.323 55.935 56.287 -0.048 0.000 0.981 75 K CB 0.915 33.410 32.500 -0.008 0.000 0.933 75 K HN 0.261 nan 8.250 nan 0.000 0.477 76 V N 1.585 121.431 119.914 -0.113 0.000 2.488 76 V HA -0.134 3.986 4.120 -0.000 0.000 0.246 76 V C 0.666 176.771 176.094 0.019 0.000 1.046 76 V CA 1.015 63.242 62.300 -0.120 0.000 1.053 76 V CB -0.747 30.890 31.823 -0.310 0.000 0.679 76 V HN 0.683 nan 8.190 nan 0.000 0.458 77 H N -0.651 118.370 119.070 -0.081 0.000 2.459 77 H HA 0.690 5.246 4.556 -0.000 0.000 0.332 77 H C -1.082 174.129 175.328 -0.195 0.000 1.094 77 H CA -0.804 55.140 56.048 -0.174 0.000 1.224 77 H CB 2.069 31.764 29.762 -0.111 0.000 1.449 77 H HN 0.082 nan 8.280 nan 0.000 0.484 78 V N 3.877 123.642 119.914 -0.248 0.000 2.735 78 V HA 0.367 4.486 4.120 -0.000 0.000 0.310 78 V C -0.867 174.954 176.094 -0.454 0.000 1.061 78 V CA -0.885 61.306 62.300 -0.182 0.000 0.913 78 V CB 1.705 33.472 31.823 -0.093 0.000 1.005 78 V HN 0.540 nan 8.190 nan 0.000 0.428 79 F N 1.276 121.233 119.950 0.012 0.000 2.551 79 F HA 0.773 5.300 4.527 -0.000 0.000 0.316 79 F C 1.139 176.938 175.800 -0.001 0.000 1.089 79 F CA 0.449 58.449 58.000 0.001 0.000 0.915 79 F CB 1.907 40.908 39.000 0.002 0.000 1.186 79 F HN 0.866 nan 8.300 nan 0.000 0.456 80 G N 2.282 111.181 108.800 0.165 0.000 2.685 80 G HA2 -0.391 3.569 3.960 -0.000 0.000 0.329 80 G HA3 -0.391 3.569 3.960 -0.000 0.000 0.329 80 G C 0.558 175.493 174.900 0.058 0.000 1.271 80 G CA 0.882 46.039 45.100 0.094 0.000 1.003 80 G HN 0.890 nan 8.290 nan 0.000 0.549 81 D N 1.685 122.117 120.400 0.053 0.000 2.395 81 D HA 0.197 4.837 4.640 -0.000 0.000 0.226 81 D C 0.635 176.957 176.300 0.036 0.000 1.146 81 D CA 0.320 54.340 54.000 0.034 0.000 0.830 81 D CB -0.290 40.525 40.800 0.025 0.000 0.958 81 D HN 0.681 nan 8.370 nan 0.000 0.501 82 E N 0.058 120.292 120.200 0.056 0.000 2.418 82 E HA 0.126 4.476 4.350 -0.000 0.000 0.261 82 E C -0.437 176.180 176.600 0.029 0.000 1.070 82 E CA -0.480 55.953 56.400 0.055 0.000 0.931 82 E CB 0.922 30.679 29.700 0.096 0.000 0.954 82 E HN 0.098 nan 8.360 nan 0.000 0.439 83 L N 2.087 123.322 121.223 0.019 0.000 2.292 83 L HA 0.022 4.362 4.340 -0.000 0.000 0.284 83 L C 1.314 178.185 176.870 0.001 0.000 1.065 83 L CA 0.530 55.372 54.840 0.004 0.000 0.806 83 L CB 1.364 43.422 42.059 -0.002 0.000 1.175 83 L HN 0.560 nan 8.230 nan 0.000 0.431 84 S N 3.092 118.786 115.700 -0.010 0.000 2.561 84 S HA 0.087 4.557 4.470 -0.000 0.000 0.225 84 S C 0.483 175.069 174.600 -0.023 0.000 0.977 84 S CA 0.053 58.244 58.200 -0.015 0.000 0.926 84 S CB 0.071 63.256 63.200 -0.025 0.000 0.769 84 S HN 0.382 nan 8.310 nan 0.000 0.533 85 L N 2.735 123.943 121.223 -0.026 0.000 2.319 85 L HA 0.616 4.956 4.340 -0.000 0.000 0.281 85 L C -1.387 175.463 176.870 -0.034 0.000 1.005 85 L CA -0.534 54.286 54.840 -0.033 0.000 0.828 85 L CB 1.530 43.566 42.059 -0.039 0.000 1.227 85 L HN 0.050 nan 8.230 nan 0.000 0.415 86 V N 3.645 123.534 119.914 -0.042 0.000 2.495 86 V HA 0.353 4.473 4.120 -0.000 0.000 0.298 86 V C 0.377 176.425 176.094 -0.076 0.000 1.031 86 V CA -0.612 61.655 62.300 -0.056 0.000 0.871 86 V CB 2.009 33.795 31.823 -0.061 0.000 0.988 86 V HN 0.823 nan 8.190 nan 0.000 0.432 87 T N 5.415 119.920 114.554 -0.082 0.000 2.762 87 T HA 0.329 4.679 4.350 -0.000 0.000 0.303 87 T C 0.887 175.472 174.700 -0.192 0.000 0.977 87 T CA -0.471 61.570 62.100 -0.099 0.000 0.961 87 T CB 0.376 69.210 68.868 -0.055 0.000 0.944 87 T HN 0.302 nan 8.240 nan 0.000 0.481 88 L N 4.837 125.873 121.223 -0.313 0.000 1.988 88 L HA 0.375 4.715 4.340 -0.000 0.000 0.207 88 L C 0.374 176.638 176.870 -1.010 0.000 1.071 88 L CA 1.528 55.925 54.840 -0.737 0.000 0.744 88 L CB -0.840 40.663 42.059 -0.928 0.000 0.893 88 L HN 0.705 nan 8.230 nan 0.000 0.433 89 F N -1.416 118.522 119.950 -0.020 0.000 2.588 89 F HA 0.605 5.132 4.527 -0.000 0.000 0.310 89 F C 0.177 175.927 175.800 -0.083 0.000 1.082 89 F CA -1.072 56.902 58.000 -0.043 0.000 0.929 89 F CB 1.588 40.558 39.000 -0.049 0.000 1.254 89 F HN -0.116 nan 8.300 nan 0.000 0.455 90 R N 1.069 121.605 120.500 0.060 0.000 2.643 90 R HA 0.880 5.220 4.340 -0.000 0.000 0.269 90 R C -1.797 174.437 176.300 -0.110 0.000 1.037 90 R CA -0.711 55.344 56.100 -0.075 0.000 0.894 90 R CB 1.643 31.905 30.300 -0.063 0.000 1.238 90 R HN 0.954 nan 8.270 nan 0.000 0.459 91 c N 1.129 119.589 118.600 -0.232 0.000 3.080 91 c HA 0.878 5.448 4.570 -0.000 0.000 0.307 91 c C -0.523 173.470 174.090 -0.161 0.000 1.311 91 c CA -0.951 55.280 56.329 -0.164 0.000 1.533 91 c CB 0.754 43.184 42.510 -0.132 0.000 1.970 91 c HN 0.873 nan 8.230 nan 0.000 0.467 92 I N 1.275 121.779 120.570 -0.110 0.000 2.686 92 I HA 0.479 4.648 4.170 -0.000 0.000 0.295 92 I C -1.102 174.954 176.117 -0.102 0.000 1.114 92 I CA -0.341 60.873 61.300 -0.143 0.000 1.038 92 I CB 2.059 39.979 38.000 -0.133 0.000 1.238 92 I HN 0.597 nan 8.210 nan 0.000 0.420 93 Q N 4.165 123.875 119.800 -0.150 0.000 2.304 93 Q HA 0.420 4.760 4.340 -0.000 0.000 0.270 93 Q C -1.119 174.804 176.000 -0.128 0.000 1.035 93 Q CA -0.761 54.990 55.803 -0.086 0.000 0.781 93 Q CB 2.617 31.344 28.738 -0.018 0.000 1.261 93 Q HN 0.489 nan 8.270 nan 0.000 0.444 94 N N 2.367 121.024 118.700 -0.072 0.000 2.492 94 N HA 0.238 4.978 4.740 -0.000 0.000 0.260 94 N C -0.211 175.274 175.510 -0.042 0.000 1.215 94 N CA 0.216 53.230 53.050 -0.060 0.000 0.923 94 N CB 0.653 39.140 38.487 0.000 0.000 1.092 94 N HN 0.392 nan 8.380 nan 0.000 0.448 95 M N 2.009 121.584 119.600 -0.042 0.000 2.472 95 M HA 0.510 4.990 4.480 -0.000 0.000 0.331 95 M C -2.053 174.261 176.300 0.023 0.000 1.170 95 M CA -2.188 53.105 55.300 -0.012 0.000 1.009 95 M CB 0.664 33.243 32.600 -0.035 0.000 1.672 95 M HN 0.211 nan 8.290 nan 0.000 0.453 96 P HA 0.347 nan 4.420 nan 0.000 0.281 96 P C 0.240 177.559 177.300 0.030 0.000 1.281 96 P CA -0.316 62.802 63.100 0.029 0.000 0.811 96 P CB 1.071 32.786 31.700 0.026 0.000 1.154 97 E N -0.630 119.586 120.200 0.027 0.000 2.140 97 E HA -0.073 4.277 4.350 -0.000 0.000 0.191 97 E C 1.325 177.937 176.600 0.020 0.000 0.973 97 E CA 1.288 57.703 56.400 0.025 0.000 0.829 97 E CB -0.613 29.100 29.700 0.021 0.000 0.781 97 E HN 0.588 nan 8.360 nan 0.000 0.466 98 T N -0.871 113.695 114.554 0.019 0.000 2.645 98 T HA -0.039 4.311 4.350 -0.000 0.000 0.233 98 T C 0.954 175.665 174.700 0.018 0.000 1.158 98 T CA 0.547 62.657 62.100 0.017 0.000 1.610 98 T CB -0.485 68.392 68.868 0.016 0.000 1.059 98 T HN 0.073 nan 8.240 nan 0.000 0.395 99 L N 2.974 124.209 121.223 0.019 0.000 2.417 99 L HA 0.396 4.736 4.340 -0.000 0.000 0.258 99 L C -2.557 174.328 176.870 0.025 0.000 1.088 99 L CA -2.185 52.667 54.840 0.020 0.000 0.975 99 L CB 0.698 42.768 42.059 0.018 0.000 1.341 99 L HN 0.242 nan 8.230 nan 0.000 0.431 100 P HA -0.025 nan 4.420 nan 0.000 0.258 100 P C -0.626 176.701 177.300 0.043 0.000 1.187 100 P CA 0.481 63.603 63.100 0.037 0.000 0.767 100 P CB 0.238 31.960 31.700 0.037 0.000 0.770 101 N N 3.061 121.791 118.700 0.050 0.000 2.824 101 N HA 0.125 4.865 4.740 -0.000 0.000 0.224 101 N C -1.312 174.237 175.510 0.065 0.000 1.418 101 N CA -0.316 52.765 53.050 0.052 0.000 0.743 101 N CB 0.453 38.962 38.487 0.037 0.000 1.395 101 N HN 0.273 nan 8.380 nan 0.000 0.548 102 N N 0.983 119.742 118.700 0.100 0.000 2.399 102 N HA 0.254 4.994 4.740 -0.000 0.000 0.284 102 N C -0.551 175.062 175.510 0.171 0.000 1.025 102 N CA -0.263 52.860 53.050 0.121 0.000 0.885 102 N CB 1.952 40.510 38.487 0.118 0.000 1.339 102 N HN 0.297 nan 8.380 nan 0.000 0.487 103 S N 0.284 116.056 115.700 0.121 0.000 2.525 103 S HA 0.558 5.028 4.470 -0.000 0.000 0.290 103 S C -0.083 174.622 174.600 0.174 0.000 1.152 103 S CA -0.732 57.527 58.200 0.099 0.000 1.072 103 S CB 1.453 64.680 63.200 0.046 0.000 1.027 103 S HN 0.558 nan 8.310 nan 0.000 0.500 104 c N 4.472 123.216 118.600 0.240 0.000 2.396 104 c HA 0.716 5.286 4.570 -0.000 0.000 0.321 104 c C -0.964 173.316 174.090 0.316 0.000 1.233 104 c CA -0.727 55.770 56.329 0.280 0.000 1.440 104 c CB -0.214 42.474 42.510 0.297 0.000 2.110 104 c HN 0.983 nan 8.230 nan 0.000 0.473 105 Y N 4.397 124.779 120.300 0.137 0.000 2.409 105 Y HA 0.702 5.251 4.550 -0.000 0.000 0.339 105 Y C -0.054 175.915 175.900 0.115 0.000 1.033 105 Y CA 0.149 58.328 58.100 0.132 0.000 1.094 105 Y CB 1.557 40.092 38.460 0.124 0.000 1.210 105 Y HN 0.778 nan 8.280 nan 0.000 0.456 106 S N 3.634 119.081 115.700 -0.421 0.000 2.535 106 S HA 0.877 5.347 4.470 -0.000 0.000 0.272 106 S C -1.759 172.532 174.600 -0.514 0.000 1.149 106 S CA 0.004 58.047 58.200 -0.262 0.000 0.888 106 S CB 0.892 64.017 63.200 -0.125 0.000 1.110 106 S HN 1.248 nan 8.310 nan 0.000 0.463 107 A N 2.117 124.688 122.820 -0.416 0.000 2.609 107 A HA 1.038 5.358 4.320 -0.000 0.000 0.291 107 A C -0.048 176.992 177.584 -0.906 0.000 1.096 107 A CA -0.201 51.462 52.037 -0.623 0.000 0.684 107 A CB 1.136 19.897 19.000 -0.399 0.000 1.282 107 A HN 1.768 nan 8.150 nan 0.000 0.412 108 G N -0.871 107.195 108.800 -1.224 0.000 2.495 108 G HA2 0.556 4.516 3.960 -0.000 0.000 0.294 108 G HA3 0.556 4.516 3.960 -0.000 0.000 0.294 108 G C -1.690 173.086 174.900 -0.207 0.000 1.397 108 G CA -0.559 43.966 45.100 -0.959 0.000 0.790 108 G HN 0.786 nan 8.290 nan 0.000 0.486 109 I N 0.606 121.337 120.570 0.269 0.000 2.460 109 I HA 0.699 4.869 4.170 -0.000 0.000 0.298 109 I C 0.381 176.782 176.117 0.473 0.000 0.989 109 I CA -0.731 60.809 61.300 0.401 0.000 1.173 109 I CB 1.912 40.130 38.000 0.363 0.000 1.338 109 I HN 0.790 nan 8.210 nan 0.000 0.456 110 A N 4.755 127.819 122.820 0.408 0.000 2.587 110 A HA 0.702 5.022 4.320 -0.000 0.000 0.293 110 A C -1.187 176.520 177.584 0.205 0.000 1.087 110 A CA -0.764 51.442 52.037 0.282 0.000 0.692 110 A CB 1.847 20.961 19.000 0.190 0.000 1.291 110 A HN 0.616 nan 8.150 nan 0.000 0.407 111 K N 1.279 121.702 120.400 0.039 0.000 2.234 111 K HA 0.704 5.024 4.320 -0.000 0.000 0.277 111 K C -1.298 175.259 176.600 -0.071 0.000 1.038 111 K CA 0.048 56.209 56.287 -0.211 0.000 0.888 111 K CB 0.201 32.489 32.500 -0.354 0.000 1.091 111 K HN 0.574 nan 8.250 nan 0.000 0.467 112 L N 2.711 123.935 121.223 0.002 0.000 2.301 112 L HA 0.589 4.929 4.340 -0.000 0.000 0.264 112 L C -0.181 176.681 176.870 -0.013 0.000 1.016 112 L CA -1.036 53.783 54.840 -0.036 0.000 0.821 112 L CB 2.181 44.137 42.059 -0.171 0.000 1.346 112 L HN 0.665 nan 8.230 nan 0.000 0.429 113 E N -0.125 120.033 120.200 -0.070 0.000 2.336 113 E HA 0.316 4.666 4.350 -0.000 0.000 0.267 113 E C -1.312 175.227 176.600 -0.100 0.000 0.906 113 E CA -0.971 55.390 56.400 -0.064 0.000 0.781 113 E CB 2.166 31.807 29.700 -0.098 0.000 1.261 113 E HN 0.453 nan 8.360 nan 0.000 0.436 114 E N 0.147 120.303 120.200 -0.073 0.000 2.608 114 E HA -0.014 4.336 4.350 -0.000 0.000 0.259 114 E C 0.688 177.206 176.600 -0.137 0.000 0.951 114 E CA 1.388 57.742 56.400 -0.078 0.000 0.945 114 E CB 0.222 29.893 29.700 -0.047 0.000 0.916 114 E HN 0.853 nan 8.360 nan 0.000 0.477 115 G N 3.666 112.395 108.800 -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 0.055 174.876 174.900 -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 1.660 121.969 120.400 -0.151 0.000 2.382 116 D HA 0.507 5.146 4.640 -0.000 0.000 0.240 116 D C 0.616 176.835 176.300 -0.135 0.000 1.146 116 D CA 0.560 54.475 54.000 -0.141 0.000 0.897 116 D CB 0.638 41.346 40.800 -0.154 0.000 1.197 116 D HN 0.588 nan 8.370 nan 0.000 0.432 117 E N 0.459 120.596 120.200 -0.105 0.000 2.293 117 E HA 0.482 4.832 4.350 -0.000 0.000 0.270 117 E C -0.636 175.931 176.600 -0.055 0.000 0.879 117 E CA -0.705 55.644 56.400 -0.085 0.000 0.756 117 E CB 2.041 31.707 29.700 -0.055 0.000 1.208 117 E HN 0.197 nan 8.360 nan 0.000 0.428 118 L N 2.578 123.782 121.223 -0.033 0.000 2.325 118 L HA 0.473 4.813 4.340 -0.000 0.000 0.278 118 L C -0.296 176.714 176.870 0.233 0.000 1.023 118 L CA -0.622 54.261 54.840 0.073 0.000 0.811 118 L CB 1.498 43.567 42.059 0.017 0.000 1.249 118 L HN 0.569 nan 8.230 nan 0.000 0.431 119 Q N 2.635 122.588 119.800 0.255 0.000 2.418 119 Q HA 0.513 4.853 4.340 -0.000 0.000 0.282 119 Q C -1.927 174.032 176.000 -0.068 0.000 1.044 119 Q CA -0.944 54.977 55.803 0.196 0.000 0.813 119 Q CB 2.685 31.536 28.738 0.190 0.000 1.428 119 Q HN 0.396 nan 8.270 nan 0.000 0.402 120 L N 2.052 123.110 121.223 -0.275 0.000 2.280 120 L HA 0.850 5.190 4.340 -0.000 0.000 0.287 120 L C -1.390 175.440 176.870 -0.067 0.000 1.023 120 L CA -0.038 54.593 54.840 -0.349 0.000 0.819 120 L CB 0.697 42.386 42.059 -0.615 0.000 1.212 120 L HN 0.929 nan 8.230 nan 0.000 0.420 121 A N 6.401 129.172 122.820 -0.082 0.000 2.365 121 A HA 0.788 5.108 4.320 -0.000 0.000 0.318 121 A C -0.770 176.745 177.584 -0.116 0.000 1.091 121 A CA -0.572 51.308 52.037 -0.261 0.000 0.763 121 A CB 1.139 20.014 19.000 -0.209 0.000 1.248 121 A HN 0.658 nan 8.150 nan 0.000 0.442 122 I N 2.701 123.137 120.570 -0.223 0.000 2.354 122 I HA 0.295 4.465 4.170 -0.000 0.000 0.286 122 I C -2.182 173.781 176.117 -0.258 0.000 1.007 122 I CA -2.022 59.207 61.300 -0.118 0.000 1.167 122 I CB 2.347 40.304 38.000 -0.072 0.000 1.320 122 I HN 0.367 nan 8.210 nan 0.000 0.458 123 P HA 0.116 nan 4.420 nan 0.000 0.249 123 P C -0.660 176.322 177.300 -0.529 0.000 1.686 123 P CA 0.077 62.721 63.100 -0.760 0.000 0.873 123 P CB -0.097 31.314 31.700 -0.482 0.000 1.828 124 R N 0.157 120.426 120.500 -0.385 0.000 2.686 124 R HA 0.253 4.593 4.340 -0.000 0.000 0.283 124 R C 1.078 177.270 176.300 -0.179 0.000 0.978 124 R CA -1.006 54.949 56.100 -0.240 0.000 0.897 124 R CB 0.903 31.102 30.300 -0.167 0.000 1.192 124 R HN -0.127 nan 8.270 nan 0.000 0.457 125 E N 1.128 121.256 120.200 -0.121 0.000 2.035 125 E HA -0.200 4.150 4.350 -0.000 0.000 0.204 125 E C 0.128 176.706 176.600 -0.036 0.000 1.025 125 E CA 1.766 58.129 56.400 -0.063 0.000 0.835 125 E CB -0.037 29.639 29.700 -0.039 0.000 0.764 125 E HN 0.465 nan 8.360 nan 0.000 0.457 126 N N -0.952 117.727 118.700 -0.036 0.000 2.703 126 N HA 0.359 5.099 4.740 -0.000 0.000 0.283 126 N C -1.719 173.775 175.510 -0.027 0.000 1.851 126 N CA 0.095 53.131 53.050 -0.023 0.000 0.826 126 N CB 0.710 39.189 38.487 -0.013 0.000 1.239 126 N HN 0.180 nan 8.380 nan 0.000 0.495 127 A N 0.951 123.749 122.820 -0.036 0.000 2.584 127 A HA 0.004 4.324 4.320 -0.000 0.000 0.239 127 A C 0.221 177.802 177.584 -0.004 0.000 1.043 127 A CA 0.457 52.484 52.037 -0.017 0.000 0.756 127 A CB 0.192 19.189 19.000 -0.005 0.000 0.963 127 A HN 0.412 nan 8.150 nan 0.000 0.511 128 Q N 1.374 121.184 119.800 0.017 0.000 2.389 128 Q HA 0.445 4.785 4.340 -0.000 0.000 0.244 128 Q C -0.968 175.044 176.000 0.019 0.000 1.056 128 Q CA 0.232 56.041 55.803 0.011 0.000 0.908 128 Q CB 0.638 29.386 28.738 0.016 0.000 1.273 128 Q HN 0.575 nan 8.270 nan 0.000 0.471 129 I N 0.425 120.973 120.570 -0.037 0.000 2.740 129 I HA 0.252 4.422 4.170 -0.000 0.000 0.303 129 I C 0.096 176.148 176.117 -0.108 0.000 1.044 129 I CA -0.467 60.768 61.300 -0.108 0.000 1.064 129 I CB 2.200 40.098 38.000 -0.170 0.000 1.249 129 I HN 0.321 nan 8.210 nan 0.000 0.433 130 S N 3.986 119.607 115.700 -0.132 0.000 2.562 130 S HA 0.480 4.950 4.470 -0.000 0.000 0.275 130 S C -0.036 174.506 174.600 -0.096 0.000 1.281 130 S CA -0.250 57.898 58.200 -0.087 0.000 1.045 130 S CB 0.464 63.626 63.200 -0.064 0.000 0.962 130 S HN 0.433 nan 8.310 nan 0.000 0.503 131 L N 3.786 124.972 121.223 -0.061 0.000 3.017 131 L HA 0.462 4.802 4.340 -0.000 0.000 0.255 131 L C -0.438 176.435 176.870 0.005 0.000 1.247 131 L CA 0.039 54.847 54.840 -0.054 0.000 1.038 131 L CB 0.175 42.194 42.059 -0.066 0.000 1.380 131 L HN 0.544 nan 8.230 nan 0.000 0.548 132 D N -0.445 119.970 120.400 0.025 0.000 2.308 132 D HA 0.241 4.881 4.640 -0.000 0.000 0.251 132 D C 1.420 177.793 176.300 0.122 0.000 1.127 132 D CA 0.226 54.264 54.000 0.063 0.000 0.876 132 D CB 1.829 42.663 40.800 0.056 0.000 1.176 132 D HN 0.173 nan 8.370 nan 0.000 0.446 133 G N 1.750 110.635 108.800 0.141 0.000 2.535 133 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.218 133 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.218 133 G C 0.875 175.928 174.900 0.254 0.000 1.122 133 G CA 0.469 45.693 45.100 0.207 0.000 0.769 133 G HN 0.543 nan 8.290 nan 0.000 0.549 134 D N 0.101 120.627 120.400 0.210 0.000 2.360 134 D HA -0.033 4.607 4.640 -0.000 0.000 0.210 134 D C 2.101 178.610 176.300 0.348 0.000 1.047 134 D CA 0.861 54.996 54.000 0.226 0.000 0.854 134 D CB -0.192 40.685 40.800 0.127 0.000 0.936 134 D HN 0.418 nan 8.370 nan 0.000 0.514 135 V N -2.682 117.407 119.914 0.292 0.000 3.455 135 V HA 0.293 4.413 4.120 -0.000 0.000 0.250 135 V C 0.822 176.947 176.094 0.053 0.000 1.230 135 V CA 0.646 63.066 62.300 0.199 0.000 1.105 135 V CB 0.193 32.061 31.823 0.076 0.000 0.850 135 V HN 0.196 nan 8.190 nan 0.000 0.461 136 T N 2.086 116.703 114.554 0.105 0.000 2.906 136 T HA 0.719 5.069 4.350 -0.000 0.000 0.302 136 T C -1.032 173.839 174.700 0.285 0.000 1.002 136 T CA -0.489 61.584 62.100 -0.044 0.000 0.988 136 T CB 0.698 69.500 68.868 -0.111 0.000 0.972 136 T HN 0.569 nan 8.240 nan 0.000 0.447 137 F N 2.933 123.063 119.950 0.301 0.000 2.664 137 F HA 0.944 5.471 4.527 -0.000 0.000 0.317 137 F C -1.850 173.994 175.800 0.073 0.000 1.108 137 F CA -1.929 56.227 58.000 0.259 0.000 0.957 137 F CB 1.268 40.404 39.000 0.227 0.000 1.365 137 F HN 0.436 nan 8.300 nan 0.000 0.475 138 F N 0.424 120.196 119.950 -0.297 0.000 2.596 138 F HA 0.848 5.375 4.527 -0.000 0.000 0.311 138 F C -0.701 174.710 175.800 -0.648 0.000 1.116 138 F CA -1.140 56.498 58.000 -0.604 0.000 0.957 138 F CB 1.948 40.241 39.000 -1.179 0.000 1.250 138 F HN 0.991 nan 8.300 nan 0.000 0.444 139 G N 2.185 110.228 108.800 -1.262 0.000 2.646 139 G HA2 0.806 4.766 3.960 -0.000 0.000 0.291 139 G HA3 0.806 4.766 3.960 -0.000 0.000 0.291 139 G C -2.454 171.716 174.900 -1.217 0.000 1.445 139 G CA -0.326 43.975 45.100 -1.332 0.000 0.814 139 G HN 1.170 nan 8.290 nan 0.000 0.495 140 A N -0.142 122.316 122.820 -0.604 0.000 2.449 140 A HA 0.864 5.184 4.320 -0.000 0.000 0.302 140 A C -1.402 176.254 177.584 0.120 0.000 1.048 140 A CA -0.617 51.291 52.037 -0.215 0.000 0.708 140 A CB 1.905 20.731 19.000 -0.290 0.000 1.274 140 A HN 1.587 nan 8.150 nan 0.000 0.410 141 L N 1.431 122.865 121.223 0.351 0.000 2.410 141 L HA 0.628 4.968 4.340 -0.000 0.000 0.270 141 L C -0.421 176.647 176.870 0.330 0.000 0.983 141 L CA -0.646 54.410 54.840 0.361 0.000 0.822 141 L CB 1.760 44.067 42.059 0.413 0.000 1.285 141 L HN 0.815 nan 8.230 nan 0.000 0.409 142 K N 5.018 125.512 120.400 0.156 0.000 2.276 142 K HA 0.476 4.796 4.320 -0.000 0.000 0.283 142 K C -1.065 175.441 176.600 -0.156 0.000 1.044 142 K CA -0.463 55.659 56.287 -0.276 0.000 0.944 142 K CB 0.810 33.089 32.500 -0.369 0.000 1.012 142 K HN 0.640 nan 8.250 nan 0.000 0.472 143 L N 5.254 126.365 121.223 -0.187 0.000 2.375 143 L HA 0.288 4.628 4.340 -0.000 0.000 0.271 143 L C 0.415 177.236 176.870 -0.082 0.000 1.107 143 L CA -0.816 53.983 54.840 -0.068 0.000 0.806 143 L CB 0.701 42.760 42.059 -0.000 0.000 1.146 143 L HN 0.598 nan 8.230 nan 0.000 0.447 144 L N 0.000 121.192 121.223 -0.051 0.000 2.949 144 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 144 L CA 0.000 54.815 54.840 -0.041 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