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_E 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 62.300 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 -1.066 113.491 114.554 0.005 0.000 2.901 2 T HA 0.719 5.069 4.350 0.000 0.000 0.293 2 T C -1.091 173.618 174.700 0.015 0.000 1.084 2 T CA -0.604 61.502 62.100 0.011 0.000 1.008 2 T CB 2.503 71.383 68.868 0.020 0.000 1.170 2 T HN 0.224 nan 8.240 nan 0.000 0.509 3 Q N 1.383 121.198 119.800 0.026 0.000 2.400 3 Q HA 0.372 4.713 4.340 0.000 0.000 0.255 3 Q C -1.122 174.924 176.000 0.075 0.000 1.008 3 Q CA -0.888 54.936 55.803 0.035 0.000 0.841 3 Q CB 0.997 29.755 28.738 0.034 0.000 1.220 3 Q HN 0.556 nan 8.270 nan 0.000 0.474 4 D N 2.013 122.459 120.400 0.076 0.000 2.399 4 D HA 0.237 4.877 4.640 0.000 0.000 0.241 4 D C -0.252 176.138 176.300 0.150 0.000 1.133 4 D CA 0.081 54.148 54.000 0.111 0.000 0.890 4 D CB 0.677 41.541 40.800 0.106 0.000 1.201 4 D HN 0.609 nan 8.370 nan 0.000 0.432 5 C N 0.509 119.898 119.300 0.148 0.000 3.284 5 C HA 0.780 5.241 4.460 0.000 0.000 0.338 5 C C -1.117 173.803 174.990 -0.117 0.000 1.237 5 C CA -1.181 57.903 59.018 0.110 0.000 1.276 5 C CB 0.103 27.996 27.740 0.255 0.000 1.601 5 C HN 0.663 nan 8.230 nan 0.000 0.494 6 L N 1.407 122.447 121.223 -0.306 0.000 2.470 6 L HA 0.672 5.012 4.340 0.000 0.000 0.268 6 L C -0.912 175.574 176.870 -0.640 0.000 0.964 6 L CA -0.008 54.504 54.840 -0.546 0.000 0.839 6 L CB 1.833 43.683 42.059 -0.348 0.000 1.276 6 L HN 0.989 nan 8.230 nan 0.000 0.403 7 Q N 3.475 122.769 119.800 -0.844 0.000 2.337 7 Q HA 0.586 4.926 4.340 0.000 0.000 0.266 7 Q C -1.795 174.007 176.000 -0.330 0.000 1.023 7 Q CA -0.800 54.705 55.803 -0.496 0.000 0.829 7 Q CB 2.091 30.666 28.738 -0.272 0.000 1.306 7 Q HN 0.554 nan 8.270 nan 0.000 0.449 8 L N 3.697 124.742 121.223 -0.297 0.000 2.334 8 L HA 0.606 4.947 4.340 0.000 0.000 0.273 8 L C -0.629 176.264 176.870 0.039 0.000 1.013 8 L CA -0.497 54.227 54.840 -0.193 0.000 0.816 8 L CB 1.832 43.586 42.059 -0.509 0.000 1.278 8 L HN 0.697 nan 8.230 nan 0.000 0.431 9 I N 0.972 121.718 120.570 0.292 0.000 2.730 9 I HA 0.573 4.743 4.170 0.000 0.000 0.298 9 I C -0.086 176.380 176.117 0.581 0.000 1.089 9 I CA -0.950 60.611 61.300 0.436 0.000 1.041 9 I CB 2.161 40.323 38.000 0.271 0.000 1.235 9 I HN 0.722 nan 8.210 nan 0.000 0.423 10 A N 3.374 126.498 122.820 0.507 0.000 2.531 10 A HA 0.076 4.396 4.320 0.000 0.000 0.236 10 A C -0.394 177.260 177.584 0.117 0.000 1.062 10 A CA 0.230 52.380 52.037 0.188 0.000 0.760 10 A CB -0.022 19.001 19.000 0.039 0.000 0.995 10 A HN 0.659 nan 8.150 nan 0.000 0.501 11 D N 1.590 122.007 120.400 0.028 0.000 2.473 11 D HA 0.283 4.923 4.640 0.000 0.000 0.226 11 D C 1.256 177.550 176.300 -0.009 0.000 1.089 11 D CA 0.331 54.350 54.000 0.031 0.000 0.883 11 D CB 0.460 41.282 40.800 0.035 0.000 1.029 11 D HN 0.402 nan 8.370 nan 0.000 0.517 12 S N 2.445 118.148 115.700 0.005 0.000 2.537 12 S HA -0.125 4.345 4.470 0.000 0.000 0.240 12 S C 1.061 175.657 174.600 -0.008 0.000 0.981 12 S CA 0.560 58.756 58.200 -0.007 0.000 0.948 12 S CB -0.152 63.052 63.200 0.006 0.000 0.759 12 S HN 0.587 nan 8.310 nan 0.000 0.531 13 E N 1.452 121.651 120.200 -0.001 0.000 2.463 13 E HA 0.090 4.440 4.350 0.000 0.000 0.193 13 E C 0.311 176.906 176.600 -0.008 0.000 1.041 13 E CA 0.334 56.733 56.400 -0.001 0.000 0.879 13 E CB 0.521 30.226 29.700 0.009 0.000 0.997 13 E HN 0.753 nan 8.360 nan 0.000 0.478 14 T N -1.558 112.985 114.554 -0.019 0.000 2.903 14 T HA 0.465 4.815 4.350 0.000 0.000 0.299 14 T C -2.955 171.722 174.700 -0.038 0.000 1.093 14 T CA -2.404 59.682 62.100 -0.024 0.000 1.002 14 T CB 2.154 71.008 68.868 -0.023 0.000 1.127 14 T HN -0.310 nan 8.240 nan 0.000 0.488 15 P HA 0.229 nan 4.420 nan 0.000 0.269 15 P C 0.170 177.441 177.300 -0.049 0.000 1.215 15 P CA -0.233 62.846 63.100 -0.035 0.000 0.780 15 P CB 0.190 31.877 31.700 -0.022 0.000 0.898 16 T N -0.006 114.515 114.554 -0.054 0.000 2.916 16 T HA 0.292 4.642 4.350 0.000 0.000 0.303 16 T C 0.473 175.163 174.700 -0.017 0.000 1.025 16 T CA -0.523 61.538 62.100 -0.064 0.000 1.142 16 T CB -0.203 68.624 68.868 -0.069 0.000 0.947 16 T HN 0.149 nan 8.240 nan 0.000 0.544 17 I N 2.522 123.099 120.570 0.011 0.000 2.471 17 I HA 0.154 4.324 4.170 0.000 0.000 0.286 17 I C 0.578 176.783 176.117 0.147 0.000 1.079 17 I CA -0.302 61.033 61.300 0.059 0.000 1.398 17 I CB 0.860 38.885 38.000 0.042 0.000 1.403 17 I HN 0.602 nan 8.210 nan 0.000 0.530 18 Q N 6.613 126.476 119.800 0.105 0.000 2.256 18 Q HA 0.581 4.921 4.340 0.000 0.000 0.257 18 Q C -0.923 175.165 176.000 0.148 0.000 0.936 18 Q CA -0.455 55.427 55.803 0.132 0.000 0.903 18 Q CB 1.661 30.440 28.738 0.069 0.000 1.263 18 Q HN 0.487 nan 8.270 nan 0.000 0.440 19 K N 0.780 121.317 120.400 0.229 0.000 2.600 19 K HA 0.430 4.750 4.320 0.000 0.000 0.262 19 K C -0.356 176.401 176.600 0.263 0.000 0.935 19 K CA 0.187 56.587 56.287 0.188 0.000 0.866 19 K CB 0.833 33.388 32.500 0.093 0.000 1.354 19 K HN 0.653 nan 8.250 nan 0.000 0.419 20 G N 2.938 111.839 108.800 0.169 0.000 2.341 20 G HA2 -0.354 3.606 3.960 0.000 0.000 0.292 20 G HA3 -0.354 3.606 3.960 0.000 0.000 0.292 20 G C 0.256 175.338 174.900 0.304 0.000 1.021 20 G CA 1.707 46.921 45.100 0.190 0.000 0.905 20 G HN 2.111 nan 8.290 nan 0.000 0.508 21 S N -4.030 111.795 115.700 0.208 0.000 3.561 21 S HA -0.275 4.195 4.470 0.000 0.000 0.318 21 S C 0.195 174.841 174.600 0.075 0.000 1.181 21 S CA 1.747 60.021 58.200 0.123 0.000 0.916 21 S CB -2.243 60.997 63.200 0.067 0.000 0.966 21 S HN 1.732 nan 8.310 nan 0.000 0.550 22 Y N 0.496 120.814 120.300 0.029 0.000 2.524 22 Y HA 0.673 5.223 4.550 0.000 0.000 0.344 22 Y C 0.787 176.620 175.900 -0.113 0.000 1.012 22 Y CA -0.595 57.450 58.100 -0.091 0.000 1.068 22 Y CB 2.238 40.617 38.460 -0.135 0.000 1.249 22 Y HN 0.257 nan 8.280 nan 0.000 0.468 23 T N 3.783 118.239 114.554 -0.163 0.000 2.779 23 T HA 0.530 4.880 4.350 0.000 0.000 0.280 23 T C -1.239 173.254 174.700 -0.344 0.000 0.987 23 T CA -0.486 61.540 62.100 -0.123 0.000 0.966 23 T CB 0.049 68.856 68.868 -0.100 0.000 0.933 23 T HN 0.205 nan 8.240 nan 0.000 0.442 24 F N 1.789 121.710 119.950 -0.048 0.000 2.467 24 F HA 0.457 4.984 4.527 0.000 0.000 0.336 24 F C 0.288 175.929 175.800 -0.265 0.000 1.123 24 F CA -1.163 56.768 58.000 -0.114 0.000 0.964 24 F CB 1.166 40.121 39.000 -0.075 0.000 1.136 24 F HN 0.200 nan 8.300 nan 0.000 0.447 25 V N 4.868 124.586 119.914 -0.327 0.000 2.655 25 V HA 0.111 4.231 4.120 0.000 0.000 0.300 25 V C -2.113 173.455 176.094 -0.877 0.000 1.044 25 V CA -1.314 60.561 62.300 -0.708 0.000 1.095 25 V CB 0.482 31.564 31.823 -1.236 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 -0.911 176.180 177.300 -0.348 0.000 1.343 26 P CA -0.202 62.684 63.100 -0.356 0.000 0.826 26 P CB 0.217 31.808 31.700 -0.181 0.000 0.956 27 W N 4.055 125.383 121.300 0.047 0.000 2.283 27 W HA 0.548 5.208 4.660 0.000 0.000 0.341 27 W C -0.148 176.398 176.519 0.045 0.000 1.206 27 W CA -0.737 56.643 57.345 0.058 0.000 1.294 27 W CB 0.692 30.203 29.460 0.086 0.000 1.154 27 W HN 0.157 nan 8.180 nan 0.000 0.613 28 L N 2.595 124.043 121.223 0.375 0.000 2.422 28 L HA 0.471 4.811 4.340 0.000 0.000 0.264 28 L C -1.051 175.921 176.870 0.170 0.000 0.984 28 L CA -1.091 53.873 54.840 0.207 0.000 0.819 28 L CB 1.572 43.727 42.059 0.161 0.000 1.330 28 L HN 0.339 nan 8.230 nan 0.000 0.410 29 L N 2.673 123.956 121.223 0.101 0.000 2.462 29 L HA 0.242 4.583 4.340 0.000 0.000 0.272 29 L C 1.060 177.970 176.870 0.068 0.000 1.166 29 L CA 1.137 56.005 54.840 0.047 0.000 0.880 29 L CB 1.075 43.148 42.059 0.025 0.000 1.142 29 L HN 0.860 nan 8.230 nan 0.000 0.473 30 S N 4.933 120.661 115.700 0.047 0.000 2.355 30 S HA 0.268 4.739 4.470 0.000 0.000 0.216 30 S C 0.026 174.754 174.600 0.213 0.000 1.037 30 S CA 0.554 58.830 58.200 0.126 0.000 0.955 30 S CB -0.036 63.249 63.200 0.142 0.000 0.877 30 S HN 0.690 nan 8.310 nan 0.000 0.488 31 F N 0.044 120.001 119.950 0.012 0.000 2.725 31 F HA 0.704 5.231 4.527 0.000 0.000 0.309 31 F C -1.320 174.481 175.800 0.001 0.000 1.132 31 F CA -1.161 56.844 58.000 0.009 0.000 0.957 31 F CB 1.107 40.113 39.000 0.010 0.000 1.286 31 F HN 0.011 nan 8.300 nan 0.000 0.440 32 K N 2.938 123.383 120.400 0.074 0.000 2.443 32 K HA 0.662 4.982 4.320 0.000 0.000 0.252 32 K C -1.775 174.936 176.600 0.185 0.000 0.933 32 K CA -0.882 55.383 56.287 -0.038 0.000 0.792 32 K CB 2.182 34.660 32.500 -0.037 0.000 1.185 32 K HN 1.015 nan 8.250 nan 0.000 0.425 33 R N 3.096 123.700 120.500 0.173 0.000 2.502 33 R HA 0.486 4.826 4.340 0.000 0.000 0.298 33 R C -0.617 175.753 176.300 0.118 0.000 1.018 33 R CA 0.321 56.540 56.100 0.198 0.000 0.899 33 R CB 1.401 31.890 30.300 0.315 0.000 1.181 33 R HN 0.933 nan 8.270 nan 0.000 0.444 34 G N 1.493 110.343 108.800 0.083 0.000 2.548 34 G HA2 -0.270 3.690 3.960 0.000 0.000 0.208 34 G HA3 -0.270 3.690 3.960 0.000 0.000 0.208 34 G C 0.078 175.008 174.900 0.049 0.000 1.308 34 G CA -0.046 45.092 45.100 0.063 0.000 0.924 34 G HN 0.801 nan 8.290 nan 0.000 0.540 35 S N -1.566 114.162 115.700 0.047 0.000 2.604 35 S HA 0.558 5.028 4.470 0.000 0.000 0.235 35 S C 2.237 176.864 174.600 0.046 0.000 1.043 35 S CA 1.224 59.447 58.200 0.037 0.000 0.997 35 S CB 0.685 63.904 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 0.385 4.705 4.320 0.000 0.000 0.220 36 A C 0.709 178.350 177.584 0.095 0.000 1.159 36 A CA 0.716 52.832 52.037 0.132 0.000 0.656 36 A CB -0.407 18.731 19.000 0.230 0.000 0.800 36 A HN 0.570 nan 8.150 nan 0.000 0.453 37 L N -0.903 120.342 121.223 0.036 0.000 2.408 37 L HA 0.565 4.905 4.340 0.000 0.000 0.268 37 L C -0.618 176.206 176.870 -0.076 0.000 0.986 37 L CA -0.485 54.320 54.840 -0.058 0.000 0.820 37 L CB 2.277 44.283 42.059 -0.089 0.000 1.303 37 L HN 0.160 nan 8.230 nan 0.000 0.411 38 E N 0.921 121.061 120.200 -0.100 0.000 2.369 38 E HA 0.358 4.708 4.350 0.000 0.000 0.270 38 E C -1.445 175.095 176.600 -0.100 0.000 0.909 38 E CA -0.887 55.463 56.400 -0.083 0.000 0.775 38 E CB 2.742 32.410 29.700 -0.054 0.000 1.270 38 E HN 0.594 nan 8.360 nan 0.000 0.445 39 E N 1.886 122.040 120.200 -0.077 0.000 2.216 39 E HA 0.422 4.772 4.350 0.000 0.000 0.279 39 E C -0.725 175.857 176.600 -0.030 0.000 0.997 39 E CA -0.760 55.603 56.400 -0.061 0.000 0.817 39 E CB 1.784 31.458 29.700 -0.043 0.000 1.096 39 E HN 0.153 nan 8.360 nan 0.000 0.393 40 K N 3.074 123.464 120.400 -0.017 0.000 2.581 40 K HA 0.082 4.402 4.320 0.000 0.000 0.249 40 K C -0.964 175.640 176.600 0.006 0.000 0.966 40 K CA -0.483 55.798 56.287 -0.010 0.000 0.811 40 K CB 1.093 33.577 32.500 -0.027 0.000 1.223 40 K HN 0.702 nan 8.250 nan 0.000 0.438 41 E N 3.367 123.572 120.200 0.008 0.000 2.199 41 E HA -0.383 3.967 4.350 0.000 0.000 0.208 41 E C -0.372 176.248 176.600 0.032 0.000 1.310 41 E CA 0.894 57.298 56.400 0.006 0.000 0.709 41 E CB -1.273 28.415 29.700 -0.020 0.000 1.127 41 E HN 0.938 nan 8.360 nan 0.000 0.354 42 N N -0.713 118.040 118.700 0.089 0.000 2.782 42 N HA -0.210 4.530 4.740 0.000 0.000 0.251 42 N C -0.681 174.991 175.510 0.270 0.000 1.101 42 N CA 1.644 54.816 53.050 0.203 0.000 0.764 42 N CB -0.139 38.433 38.487 0.141 0.000 1.122 42 N HN 0.349 nan 8.380 nan 0.000 0.561 43 K N 0.097 120.585 120.400 0.147 0.000 2.433 43 K HA 0.580 4.900 4.320 0.000 0.000 0.252 43 K C -0.405 176.213 176.600 0.031 0.000 1.015 43 K CA -0.703 55.665 56.287 0.136 0.000 0.860 43 K CB 1.576 34.121 32.500 0.075 0.000 1.359 43 K HN 0.008 nan 8.250 nan 0.000 0.452 44 I N 2.571 123.131 120.570 -0.017 0.000 2.321 44 I HA 0.186 4.356 4.170 0.000 0.000 0.291 44 I C -0.796 175.232 176.117 -0.148 0.000 0.998 44 I CA -0.859 60.346 61.300 -0.159 0.000 1.227 44 I CB 0.996 38.789 38.000 -0.344 0.000 1.368 44 I HN 0.249 nan 8.210 nan 0.000 0.466 45 L N 8.579 129.720 121.223 -0.138 0.000 2.289 45 L HA 0.442 4.782 4.340 0.000 0.000 0.285 45 L C -0.396 176.375 176.870 -0.165 0.000 1.049 45 L CA -0.212 54.551 54.840 -0.129 0.000 0.804 45 L CB 1.492 43.499 42.059 -0.087 0.000 1.195 45 L HN 0.272 nan 8.230 nan 0.000 0.428 46 V N 6.440 126.238 119.914 -0.193 0.000 2.432 46 V HA 0.347 4.467 4.120 0.000 0.000 0.275 46 V C 0.696 176.728 176.094 -0.104 0.000 1.043 46 V CA -0.501 61.667 62.300 -0.220 0.000 0.925 46 V CB 0.954 32.585 31.823 -0.320 0.000 0.985 46 V HN 0.769 nan 8.190 nan 0.000 0.466 47 K N 2.669 123.045 120.400 -0.040 0.000 2.360 47 K HA 0.348 4.668 4.320 0.000 0.000 0.196 47 K C 0.176 176.797 176.600 0.035 0.000 1.049 47 K CA 0.200 56.484 56.287 -0.005 0.000 1.049 47 K CB 0.980 33.481 32.500 0.002 0.000 0.881 47 K HN 0.691 nan 8.250 nan 0.000 0.542 48 E N 1.128 121.384 120.200 0.094 0.000 2.263 48 E HA 0.116 4.466 4.350 0.000 0.000 0.268 48 E C -0.858 175.859 176.600 0.196 0.000 0.884 48 E CA -0.439 56.035 56.400 0.123 0.000 0.766 48 E CB 2.128 31.906 29.700 0.129 0.000 1.196 48 E HN 0.032 nan 8.360 nan 0.000 0.416 49 T N 0.174 114.800 114.554 0.121 0.000 2.899 49 T HA 0.703 5.053 4.350 0.000 0.000 0.295 49 T C 0.546 175.322 174.700 0.128 0.000 1.033 49 T CA 0.333 62.513 62.100 0.133 0.000 1.084 49 T CB 1.265 70.161 68.868 0.046 0.000 0.979 49 T HN 0.680 nan 8.240 nan 0.000 0.532 50 G N 0.936 109.813 108.800 0.129 0.000 2.344 50 G HA2 0.356 4.316 3.960 0.000 0.000 0.282 50 G HA3 0.356 4.316 3.960 0.000 0.000 0.282 50 G C -2.103 172.701 174.900 -0.161 0.000 1.281 50 G CA -1.077 43.989 45.100 -0.056 0.000 0.877 50 G HN 0.708 nan 8.290 nan 0.000 0.494 51 Y N -0.114 120.100 120.300 -0.142 0.000 2.328 51 Y HA 0.731 5.282 4.550 0.000 0.000 0.337 51 Y C -0.199 175.591 175.900 -0.184 0.000 1.008 51 Y CA -0.217 57.875 58.100 -0.013 0.000 1.129 51 Y CB 1.435 39.901 38.460 0.010 0.000 1.185 51 Y HN 0.363 nan 8.280 nan 0.000 0.476 52 F N 2.929 123.002 119.950 0.205 0.000 2.546 52 F HA 0.401 4.928 4.527 0.000 0.000 0.320 52 F C -0.751 175.204 175.800 0.258 0.000 1.076 52 F CA -1.409 56.704 58.000 0.189 0.000 0.928 52 F CB 1.280 40.331 39.000 0.085 0.000 1.189 52 F HN 0.279 nan 8.300 nan 0.000 0.465 53 F N 4.269 124.401 119.950 0.304 0.000 2.405 53 F HA 0.698 5.225 4.527 0.000 0.000 0.355 53 F C -0.862 175.092 175.800 0.256 0.000 1.121 53 F CA -1.017 57.126 58.000 0.239 0.000 1.112 53 F CB 0.282 39.398 39.000 0.194 0.000 1.126 53 F HN 0.250 nan 8.300 nan 0.000 0.481 54 I N 7.727 128.081 120.570 -0.360 0.000 2.474 54 I HA 0.408 4.578 4.170 0.000 0.000 0.294 54 I C -1.204 174.620 176.117 -0.488 0.000 1.005 54 I CA -1.040 60.070 61.300 -0.318 0.000 1.113 54 I CB 1.728 39.709 38.000 -0.032 0.000 1.289 54 I HN 0.626 nan 8.210 nan 0.000 0.436 55 Y N 2.890 122.977 120.300 -0.356 0.000 2.597 55 Y HA 0.951 5.501 4.550 0.000 0.000 0.340 55 Y C -0.520 175.359 175.900 -0.036 0.000 1.097 55 Y CA -1.248 56.656 58.100 -0.327 0.000 1.037 55 Y CB 1.787 40.103 38.460 -0.241 0.000 1.305 55 Y HN 0.642 nan 8.280 nan 0.000 0.463 56 G N 1.070 109.845 108.800 -0.040 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 -2.611 172.186 174.900 -0.172 0.000 1.463 56 G CA -0.963 44.142 45.100 0.008 0.000 0.890 56 G HN 0.883 nan 8.290 nan 0.000 0.534 57 Q N 0.091 119.632 119.800 -0.432 0.000 2.345 57 Q HA 0.720 5.060 4.340 0.000 0.000 0.275 57 Q C -1.864 173.817 176.000 -0.531 0.000 1.063 57 Q CA -0.745 54.795 55.803 -0.438 0.000 0.819 57 Q CB 3.011 31.398 28.738 -0.586 0.000 1.356 57 Q HN 0.545 nan 8.270 nan 0.000 0.418 58 V N 3.508 123.151 119.914 -0.451 0.000 2.760 58 V HA 0.412 4.532 4.120 0.000 0.000 0.309 58 V C -0.819 174.941 176.094 -0.557 0.000 1.077 58 V CA -0.825 61.118 62.300 -0.594 0.000 0.910 58 V CB 2.012 33.279 31.823 -0.925 0.000 1.008 58 V HN 0.809 nan 8.190 nan 0.000 0.424 59 L N 4.862 125.810 121.223 -0.459 0.000 2.255 59 L HA 0.545 4.885 4.340 0.000 0.000 0.289 59 L C -1.289 175.348 176.870 -0.388 0.000 1.046 59 L CA -0.383 54.285 54.840 -0.287 0.000 0.816 59 L CB 0.566 42.550 42.059 -0.125 0.000 1.197 59 L HN 0.644 nan 8.230 nan 0.000 0.427 60 Y N 2.295 122.583 120.300 -0.021 0.000 2.327 60 Y HA 0.197 4.747 4.550 0.000 0.000 0.336 60 Y C 1.249 177.136 175.900 -0.022 0.000 1.035 60 Y CA -0.432 57.650 58.100 -0.031 0.000 1.165 60 Y CB 1.505 39.945 38.460 -0.032 0.000 1.181 60 Y HN 0.565 nan 8.280 nan 0.000 0.494 61 T N -1.962 112.651 114.554 0.099 0.000 3.380 61 T HA 0.138 4.488 4.350 0.000 0.000 0.289 61 T C -0.698 174.034 174.700 0.053 0.000 1.012 61 T CA -0.598 61.536 62.100 0.057 0.000 0.944 61 T CB -0.204 68.676 68.868 0.020 0.000 1.172 61 T HN 0.466 nan 8.240 nan 0.000 0.502 62 D N 2.096 122.541 120.400 0.076 0.000 2.256 62 D HA 0.247 4.888 4.640 0.000 0.000 0.246 62 D C 0.658 176.970 176.300 0.020 0.000 1.042 62 D CA -0.734 53.290 54.000 0.041 0.000 0.841 62 D CB 1.926 42.751 40.800 0.042 0.000 1.223 62 D HN 0.418 nan 8.370 nan 0.000 0.470 63 K N 1.151 121.560 120.400 0.016 0.000 2.520 63 K HA 0.122 4.442 4.320 0.000 0.000 0.205 63 K C 0.093 176.710 176.600 0.027 0.000 1.035 63 K CA -0.251 56.048 56.287 0.019 0.000 1.188 63 K CB -0.324 32.192 32.500 0.026 0.000 0.894 63 K HN 0.089 nan 8.250 nan 0.000 0.497 64 T N 2.648 117.200 114.554 -0.003 0.000 3.953 64 T HA -0.061 4.289 4.350 0.000 0.000 0.236 64 T C 0.144 174.839 174.700 -0.007 0.000 0.861 64 T CA 0.210 62.322 62.100 0.021 0.000 0.909 64 T CB -1.300 67.539 68.868 -0.048 0.000 1.240 64 T HN 0.646 nan 8.240 nan 0.000 0.683 65 Y N -1.178 119.094 120.300 -0.046 0.000 3.301 65 Y HA -0.430 4.120 4.550 0.000 0.000 0.472 65 Y C 0.061 175.923 175.900 -0.064 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 0.556 nan 8.280 nan 0.000 0.550 66 A N 1.314 123.576 122.820 -0.931 0.000 2.456 66 A HA 0.732 5.052 4.320 0.000 0.000 0.288 66 A C -0.633 176.573 177.584 -0.630 0.000 1.042 66 A CA -0.475 51.090 52.037 -0.786 0.000 0.738 66 A CB 1.048 19.428 19.000 -1.033 0.000 1.266 66 A HN 0.294 nan 8.150 nan 0.000 0.407 67 M N 1.036 120.312 119.600 -0.540 0.000 2.690 67 M HA 0.885 5.365 4.480 0.000 0.000 0.302 67 M C 0.350 176.177 176.300 -0.788 0.000 1.234 67 M CA -0.253 54.611 55.300 -0.727 0.000 0.853 67 M CB 1.852 33.865 32.600 -0.978 0.000 1.748 67 M HN 1.514 nan 8.290 nan 0.000 0.469 68 G N 0.361 108.663 108.800 -0.830 0.000 2.328 68 G HA2 0.500 4.460 3.960 0.000 0.000 0.295 68 G HA3 0.500 4.460 3.960 0.000 0.000 0.295 68 G C -1.839 173.061 174.900 -0.000 0.000 1.413 68 G CA -0.758 44.122 45.100 -0.367 0.000 0.817 68 G HN 1.026 nan 8.290 nan 0.000 0.546 69 H N -1.515 117.568 119.070 0.023 0.000 2.941 69 H HA 0.819 5.375 4.556 0.000 0.000 0.344 69 H C -1.378 173.945 175.328 -0.008 0.000 1.235 69 H CA -1.125 54.934 56.048 0.019 0.000 1.149 69 H CB 1.602 31.399 29.762 0.059 0.000 1.885 69 H HN 0.575 nan 8.280 nan 0.000 0.558 70 L N 1.412 122.671 121.223 0.060 0.000 2.386 70 L HA 0.490 4.830 4.340 0.000 0.000 0.271 70 L C -0.310 176.579 176.870 0.031 0.000 0.993 70 L CA -0.855 53.989 54.840 0.007 0.000 0.819 70 L CB 2.435 44.508 42.059 0.023 0.000 1.294 70 L HN 0.427 nan 8.230 nan 0.000 0.414 71 I N 2.799 123.395 120.570 0.043 0.000 2.307 71 I HA 0.286 4.456 4.170 0.000 0.000 0.289 71 I C -0.238 175.896 176.117 0.029 0.000 1.021 71 I CA -0.148 61.194 61.300 0.070 0.000 1.224 71 I CB 1.286 39.423 38.000 0.228 0.000 1.376 71 I HN 0.642 nan 8.210 nan 0.000 0.470 72 Q N 6.123 125.939 119.800 0.028 0.000 2.297 72 Q HA 0.598 4.938 4.340 0.000 0.000 0.268 72 Q C -0.588 175.416 176.000 0.006 0.000 1.045 72 Q CA -1.010 54.792 55.803 -0.002 0.000 0.861 72 Q CB 3.006 31.744 28.738 -0.000 0.000 1.344 72 Q HN 0.478 nan 8.270 nan 0.000 0.452 73 R N 1.198 121.679 120.500 -0.032 0.000 2.480 73 R HA 0.330 4.670 4.340 0.000 0.000 0.306 73 R C -1.217 175.058 176.300 -0.042 0.000 0.958 73 R CA -0.533 55.543 56.100 -0.040 0.000 0.861 73 R CB 1.065 31.328 30.300 -0.063 0.000 1.171 73 R HN 0.486 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 0.219 4.539 4.320 0.000 0.000 0.270 74 K C -0.591 175.975 176.600 -0.058 0.000 1.062 74 K CA -0.470 55.789 56.287 -0.046 0.000 0.916 74 K CB 1.576 34.049 32.500 -0.045 0.000 1.166 74 K HN 0.379 nan 8.250 nan 0.000 0.458 75 K N 1.672 122.044 120.400 -0.047 0.000 2.401 75 K HA 0.007 4.327 4.320 0.000 0.000 0.278 75 K C 1.193 177.756 176.600 -0.062 0.000 1.018 75 K CA -0.321 55.936 56.287 -0.049 0.000 0.981 75 K CB 0.913 33.407 32.500 -0.010 0.000 0.933 75 K HN 0.260 nan 8.250 nan 0.000 0.477 76 V N 1.572 121.417 119.914 -0.116 0.000 2.488 76 V HA -0.133 3.987 4.120 0.000 0.000 0.246 76 V C 0.664 176.765 176.094 0.011 0.000 1.046 76 V CA 1.013 63.238 62.300 -0.124 0.000 1.053 76 V CB -0.740 30.895 31.823 -0.314 0.000 0.679 76 V HN 0.682 nan 8.190 nan 0.000 0.458 77 H N -0.642 118.379 119.070 -0.082 0.000 2.459 77 H HA 0.689 5.245 4.556 0.000 0.000 0.332 77 H C -1.079 174.133 175.328 -0.194 0.000 1.094 77 H CA -0.797 55.147 56.048 -0.173 0.000 1.224 77 H CB 2.057 31.753 29.762 -0.111 0.000 1.449 77 H HN 0.083 nan 8.280 nan 0.000 0.484 78 V N 3.897 123.665 119.914 -0.243 0.000 2.735 78 V HA 0.367 4.487 4.120 0.000 0.000 0.310 78 V C -0.860 174.966 176.094 -0.446 0.000 1.061 78 V CA -0.884 61.309 62.300 -0.178 0.000 0.913 78 V CB 1.708 33.477 31.823 -0.090 0.000 1.005 78 V HN 0.541 nan 8.190 nan 0.000 0.428 79 F N 1.292 121.250 119.950 0.013 0.000 2.551 79 F HA 0.769 5.296 4.527 0.000 0.000 0.316 79 F C 1.139 176.939 175.800 -0.001 0.000 1.089 79 F CA 0.454 58.455 58.000 0.001 0.000 0.915 79 F CB 1.906 40.908 39.000 0.002 0.000 1.186 79 F HN 0.865 nan 8.300 nan 0.000 0.456 80 G N 2.314 111.214 108.800 0.166 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 0.563 175.498 174.900 0.058 0.000 1.271 80 G CA 0.892 46.049 45.100 0.095 0.000 1.003 80 G HN 0.888 nan 8.290 nan 0.000 0.549 81 D N 1.675 122.107 120.400 0.053 0.000 2.395 81 D HA 0.200 4.840 4.640 0.000 0.000 0.226 81 D C 0.636 176.958 176.300 0.036 0.000 1.146 81 D CA 0.317 54.337 54.000 0.034 0.000 0.830 81 D CB -0.290 40.526 40.800 0.025 0.000 0.958 81 D HN 0.682 nan 8.370 nan 0.000 0.501 82 E N 0.051 120.285 120.200 0.056 0.000 2.418 82 E HA 0.124 4.474 4.350 0.000 0.000 0.261 82 E C -0.440 176.177 176.600 0.029 0.000 1.070 82 E CA -0.462 55.971 56.400 0.055 0.000 0.931 82 E CB 0.909 30.666 29.700 0.096 0.000 0.954 82 E HN 0.098 nan 8.360 nan 0.000 0.439 83 L N 2.045 123.279 121.223 0.019 0.000 2.292 83 L HA 0.026 4.366 4.340 0.000 0.000 0.284 83 L C 1.298 178.169 176.870 0.001 0.000 1.065 83 L CA 0.524 55.366 54.840 0.004 0.000 0.806 83 L CB 1.385 43.443 42.059 -0.002 0.000 1.175 83 L HN 0.560 nan 8.230 nan 0.000 0.431 84 S N 3.052 118.746 115.700 -0.010 0.000 2.561 84 S HA 0.094 4.564 4.470 0.000 0.000 0.225 84 S C 0.471 175.057 174.600 -0.024 0.000 0.977 84 S CA 0.039 58.229 58.200 -0.016 0.000 0.926 84 S CB 0.073 63.258 63.200 -0.025 0.000 0.769 84 S HN 0.381 nan 8.310 nan 0.000 0.533 85 L N 2.734 123.941 121.223 -0.026 0.000 2.319 85 L HA 0.614 4.954 4.340 0.000 0.000 0.281 85 L C -1.389 175.461 176.870 -0.034 0.000 1.005 85 L CA -0.529 54.290 54.840 -0.034 0.000 0.828 85 L CB 1.535 43.570 42.059 -0.040 0.000 1.227 85 L HN 0.048 nan 8.230 nan 0.000 0.415 86 V N 3.636 123.524 119.914 -0.043 0.000 2.495 86 V HA 0.356 4.476 4.120 0.000 0.000 0.298 86 V C 0.379 176.426 176.094 -0.077 0.000 1.031 86 V CA -0.606 61.660 62.300 -0.056 0.000 0.871 86 V CB 2.009 33.795 31.823 -0.062 0.000 0.988 86 V HN 0.822 nan 8.190 nan 0.000 0.432 87 T N 5.405 119.909 114.554 -0.083 0.000 2.738 87 T HA 0.334 4.684 4.350 0.000 0.000 0.298 87 T C 0.873 175.457 174.700 -0.194 0.000 0.962 87 T CA -0.474 61.566 62.100 -0.100 0.000 0.972 87 T CB 0.403 69.238 68.868 -0.056 0.000 0.928 87 T HN 0.302 nan 8.240 nan 0.000 0.474 88 L N 4.844 125.879 121.223 -0.315 0.000 2.007 88 L HA 0.381 4.721 4.340 0.000 0.000 0.205 88 L C 0.363 176.623 176.870 -1.018 0.000 1.073 88 L CA 1.520 55.916 54.840 -0.740 0.000 0.744 88 L CB -0.829 40.669 42.059 -0.934 0.000 0.898 88 L HN 0.707 nan 8.230 nan 0.000 0.435 89 F N -1.395 118.544 119.950 -0.019 0.000 2.588 89 F HA 0.604 5.131 4.527 0.000 0.000 0.310 89 F C 0.174 175.925 175.800 -0.082 0.000 1.082 89 F CA -1.071 56.904 58.000 -0.042 0.000 0.929 89 F CB 1.584 40.556 39.000 -0.048 0.000 1.254 89 F HN -0.118 nan 8.300 nan 0.000 0.455 90 R N 1.098 121.635 120.500 0.062 0.000 2.643 90 R HA 0.880 5.220 4.340 0.000 0.000 0.269 90 R C -1.787 174.447 176.300 -0.110 0.000 1.037 90 R CA -0.706 55.350 56.100 -0.073 0.000 0.894 90 R CB 1.649 31.912 30.300 -0.062 0.000 1.238 90 R HN 0.956 nan 8.270 nan 0.000 0.459 91 c N 1.170 119.630 118.600 -0.234 0.000 3.080 91 c HA 0.877 5.447 4.570 0.000 0.000 0.307 91 c C -0.529 173.462 174.090 -0.165 0.000 1.311 91 c CA -0.950 55.279 56.329 -0.167 0.000 1.533 91 c CB 0.757 43.184 42.510 -0.138 0.000 1.970 91 c HN 0.874 nan 8.230 nan 0.000 0.467 92 I N 1.303 121.805 120.570 -0.113 0.000 2.686 92 I HA 0.478 4.648 4.170 0.000 0.000 0.295 92 I C -1.094 174.961 176.117 -0.103 0.000 1.114 92 I CA -0.341 60.873 61.300 -0.145 0.000 1.038 92 I CB 2.054 39.974 38.000 -0.134 0.000 1.238 92 I HN 0.598 nan 8.210 nan 0.000 0.420 93 Q N 4.180 123.889 119.800 -0.152 0.000 2.304 93 Q HA 0.421 4.762 4.340 0.000 0.000 0.270 93 Q C -1.115 174.808 176.000 -0.128 0.000 1.035 93 Q CA -0.762 54.989 55.803 -0.086 0.000 0.781 93 Q CB 2.623 31.350 28.738 -0.017 0.000 1.261 93 Q HN 0.489 nan 8.270 nan 0.000 0.444 94 N N 2.369 121.026 118.700 -0.072 0.000 2.492 94 N HA 0.242 4.982 4.740 0.000 0.000 0.260 94 N C -0.205 175.279 175.510 -0.043 0.000 1.215 94 N CA 0.214 53.227 53.050 -0.061 0.000 0.923 94 N CB 0.660 39.147 38.487 -0.000 0.000 1.092 94 N HN 0.394 nan 8.380 nan 0.000 0.448 95 M N 1.986 121.560 119.600 -0.043 0.000 2.472 95 M HA 0.510 4.991 4.480 0.000 0.000 0.331 95 M C -2.056 174.257 176.300 0.022 0.000 1.170 95 M CA -2.155 53.138 55.300 -0.012 0.000 1.009 95 M CB 0.662 33.241 32.600 -0.035 0.000 1.672 95 M HN 0.209 nan 8.290 nan 0.000 0.453 96 P HA 0.346 nan 4.420 nan 0.000 0.281 96 P C 0.240 177.558 177.300 0.031 0.000 1.281 96 P CA -0.320 62.797 63.100 0.029 0.000 0.811 96 P CB 1.072 32.787 31.700 0.026 0.000 1.154 97 E N -0.592 119.625 120.200 0.028 0.000 2.140 97 E HA -0.076 4.274 4.350 0.000 0.000 0.191 97 E C 1.337 177.949 176.600 0.021 0.000 0.973 97 E CA 1.334 57.749 56.400 0.025 0.000 0.829 97 E CB -0.621 29.092 29.700 0.021 0.000 0.781 97 E HN 0.592 nan 8.360 nan 0.000 0.466 98 T N -0.888 113.677 114.554 0.019 0.000 2.645 98 T HA -0.043 4.307 4.350 0.000 0.000 0.233 98 T C 0.951 175.662 174.700 0.018 0.000 1.158 98 T CA 0.565 62.675 62.100 0.017 0.000 1.610 98 T CB -0.484 68.393 68.868 0.016 0.000 1.059 98 T HN 0.074 nan 8.240 nan 0.000 0.395 99 L N 2.964 124.198 121.223 0.019 0.000 2.417 99 L HA 0.400 4.740 4.340 0.000 0.000 0.258 99 L C -2.561 174.324 176.870 0.025 0.000 1.088 99 L CA -2.189 52.663 54.840 0.020 0.000 0.975 99 L CB 0.724 42.794 42.059 0.019 0.000 1.341 99 L HN 0.242 nan 8.230 nan 0.000 0.431 100 P HA -0.023 nan 4.420 nan 0.000 0.258 100 P C -0.618 176.708 177.300 0.044 0.000 1.187 100 P CA 0.472 63.595 63.100 0.037 0.000 0.767 100 P CB 0.246 31.968 31.700 0.038 0.000 0.770 101 N N 3.017 121.747 118.700 0.051 0.000 2.946 101 N HA 0.121 4.861 4.740 0.000 0.000 0.213 101 N C -1.319 174.230 175.510 0.066 0.000 1.440 101 N CA -0.315 52.766 53.050 0.052 0.000 0.745 101 N CB 0.432 38.941 38.487 0.037 0.000 1.471 101 N HN 0.277 nan 8.380 nan 0.000 0.569 102 N N 0.979 119.740 118.700 0.101 0.000 2.399 102 N HA 0.259 4.999 4.740 0.000 0.000 0.284 102 N C -0.541 175.071 175.510 0.171 0.000 1.025 102 N CA -0.261 52.862 53.050 0.122 0.000 0.885 102 N CB 1.959 40.518 38.487 0.120 0.000 1.339 102 N HN 0.292 nan 8.380 nan 0.000 0.487 103 S N 0.270 116.044 115.700 0.123 0.000 2.525 103 S HA 0.551 5.021 4.470 0.000 0.000 0.290 103 S C -0.082 174.624 174.600 0.177 0.000 1.152 103 S CA -0.737 57.523 58.200 0.101 0.000 1.072 103 S CB 1.433 64.662 63.200 0.049 0.000 1.027 103 S HN 0.559 nan 8.310 nan 0.000 0.500 104 c N 4.522 123.269 118.600 0.245 0.000 2.369 104 c HA 0.714 5.284 4.570 0.000 0.000 0.322 104 c C -0.936 173.345 174.090 0.318 0.000 1.258 104 c CA -0.731 55.767 56.329 0.281 0.000 1.487 104 c CB -0.233 42.456 42.510 0.297 0.000 2.165 104 c HN 0.983 nan 8.230 nan 0.000 0.483 105 Y N 4.399 124.781 120.300 0.138 0.000 2.446 105 Y HA 0.700 5.250 4.550 0.000 0.000 0.338 105 Y C -0.040 175.928 175.900 0.114 0.000 1.055 105 Y CA 0.153 58.332 58.100 0.132 0.000 1.101 105 Y CB 1.547 40.081 38.460 0.122 0.000 1.221 105 Y HN 0.777 nan 8.280 nan 0.000 0.460 106 S N 3.576 119.025 115.700 -0.420 0.000 2.535 106 S HA 0.876 5.346 4.470 0.000 0.000 0.272 106 S C -1.761 172.531 174.600 -0.513 0.000 1.149 106 S CA 0.000 58.045 58.200 -0.259 0.000 0.888 106 S CB 0.911 64.037 63.200 -0.123 0.000 1.110 106 S HN 1.246 nan 8.310 nan 0.000 0.463 107 A N 2.079 124.652 122.820 -0.411 0.000 2.609 107 A HA 1.036 5.356 4.320 0.000 0.000 0.291 107 A C -0.055 176.979 177.584 -0.916 0.000 1.096 107 A CA -0.198 51.468 52.037 -0.618 0.000 0.684 107 A CB 1.132 19.897 19.000 -0.391 0.000 1.282 107 A HN 1.755 nan 8.150 nan 0.000 0.412 108 G N -0.870 107.185 108.800 -1.241 0.000 2.495 108 G HA2 0.560 4.520 3.960 0.000 0.000 0.294 108 G HA3 0.560 4.520 3.960 0.000 0.000 0.294 108 G C -1.693 173.080 174.900 -0.211 0.000 1.397 108 G CA -0.555 43.949 45.100 -0.995 0.000 0.790 108 G HN 0.784 nan 8.290 nan 0.000 0.486 109 I N 0.597 121.329 120.570 0.269 0.000 2.493 109 I HA 0.700 4.870 4.170 0.000 0.000 0.298 109 I C 0.363 176.767 176.117 0.478 0.000 0.998 109 I CA -0.742 60.800 61.300 0.403 0.000 1.137 109 I CB 1.925 40.144 38.000 0.365 0.000 1.310 109 I HN 0.786 nan 8.210 nan 0.000 0.445 110 A N 4.751 127.817 122.820 0.411 0.000 2.556 110 A HA 0.704 5.024 4.320 0.000 0.000 0.294 110 A C -1.190 176.519 177.584 0.207 0.000 1.091 110 A CA -0.762 51.446 52.037 0.284 0.000 0.704 110 A CB 1.854 20.967 19.000 0.189 0.000 1.300 110 A HN 0.613 nan 8.150 nan 0.000 0.406 111 K N 1.261 121.684 120.400 0.039 0.000 2.234 111 K HA 0.705 5.026 4.320 0.000 0.000 0.277 111 K C -1.303 175.253 176.600 -0.073 0.000 1.038 111 K CA 0.058 56.216 56.287 -0.215 0.000 0.888 111 K CB 0.193 32.483 32.500 -0.349 0.000 1.091 111 K HN 0.574 nan 8.250 nan 0.000 0.467 112 L N 2.723 123.945 121.223 -0.001 0.000 2.309 112 L HA 0.588 4.928 4.340 0.000 0.000 0.261 112 L C -0.192 176.670 176.870 -0.013 0.000 1.021 112 L CA -1.032 53.786 54.840 -0.035 0.000 0.823 112 L CB 2.202 44.160 42.059 -0.169 0.000 1.366 112 L HN 0.665 nan 8.230 nan 0.000 0.423 113 E N -0.116 120.043 120.200 -0.068 0.000 2.359 113 E HA 0.317 4.668 4.350 0.000 0.000 0.266 113 E C -1.310 175.230 176.600 -0.099 0.000 0.920 113 E CA -0.974 55.389 56.400 -0.063 0.000 0.788 113 E CB 2.158 31.800 29.700 -0.097 0.000 1.279 113 E HN 0.452 nan 8.360 nan 0.000 0.438 114 E N 0.154 120.311 120.200 -0.072 0.000 2.652 114 E HA -0.010 4.340 4.350 0.000 0.000 0.255 114 E C 0.679 177.198 176.600 -0.134 0.000 0.952 114 E CA 1.372 57.726 56.400 -0.076 0.000 0.947 114 E CB 0.221 29.894 29.700 -0.045 0.000 0.912 114 E HN 0.852 nan 8.360 nan 0.000 0.489 115 G N 3.695 112.426 108.800 -0.116 0.000 2.258 115 G HA2 -0.220 3.740 3.960 0.000 0.000 0.233 115 G HA3 -0.220 3.740 3.960 0.000 0.000 0.233 115 G C 0.061 174.882 174.900 -0.131 0.000 1.006 115 G CA -0.000 45.026 45.100 -0.122 0.000 0.620 115 G HN 0.573 nan 8.290 nan 0.000 0.511 116 D N 1.672 121.982 120.400 -0.150 0.000 2.382 116 D HA 0.502 5.142 4.640 0.000 0.000 0.240 116 D C 0.620 176.840 176.300 -0.134 0.000 1.146 116 D CA 0.580 54.496 54.000 -0.140 0.000 0.897 116 D CB 0.629 41.338 40.800 -0.153 0.000 1.197 116 D HN 0.590 nan 8.370 nan 0.000 0.432 117 E N 0.457 120.594 120.200 -0.104 0.000 2.293 117 E HA 0.480 4.830 4.350 0.000 0.000 0.270 117 E C -0.638 175.930 176.600 -0.053 0.000 0.879 117 E CA -0.708 55.642 56.400 -0.083 0.000 0.756 117 E CB 2.037 31.705 29.700 -0.054 0.000 1.208 117 E HN 0.197 nan 8.360 nan 0.000 0.428 118 L N 2.581 123.786 121.223 -0.029 0.000 2.325 118 L HA 0.471 4.811 4.340 0.000 0.000 0.278 118 L C -0.293 176.720 176.870 0.238 0.000 1.023 118 L CA -0.619 54.269 54.840 0.079 0.000 0.811 118 L CB 1.485 43.560 42.059 0.026 0.000 1.249 118 L HN 0.566 nan 8.230 nan 0.000 0.431 119 Q N 2.673 122.621 119.800 0.248 0.000 2.418 119 Q HA 0.514 4.854 4.340 0.000 0.000 0.282 119 Q C -1.921 174.023 176.000 -0.092 0.000 1.044 119 Q CA -0.944 54.965 55.803 0.178 0.000 0.813 119 Q CB 2.700 31.549 28.738 0.184 0.000 1.428 119 Q HN 0.397 nan 8.270 nan 0.000 0.402 120 L N 2.055 123.107 121.223 -0.286 0.000 2.280 120 L HA 0.850 5.190 4.340 0.000 0.000 0.287 120 L C -1.380 175.449 176.870 -0.068 0.000 1.023 120 L CA -0.031 54.602 54.840 -0.346 0.000 0.819 120 L CB 0.699 42.409 42.059 -0.582 0.000 1.212 120 L HN 0.931 nan 8.230 nan 0.000 0.420 121 A N 6.362 129.132 122.820 -0.084 0.000 2.365 121 A HA 0.795 5.115 4.320 0.000 0.000 0.318 121 A C -0.781 176.733 177.584 -0.116 0.000 1.091 121 A CA -0.576 51.302 52.037 -0.265 0.000 0.763 121 A CB 1.171 20.042 19.000 -0.215 0.000 1.248 121 A HN 0.658 nan 8.150 nan 0.000 0.442 122 I N 2.569 123.007 120.570 -0.221 0.000 2.354 122 I HA 0.297 4.467 4.170 0.000 0.000 0.286 122 I C -2.209 173.752 176.117 -0.259 0.000 1.007 122 I CA -2.027 59.203 61.300 -0.117 0.000 1.167 122 I CB 2.370 40.329 38.000 -0.069 0.000 1.320 122 I HN 0.361 nan 8.210 nan 0.000 0.458 123 P HA 0.124 nan 4.420 nan 0.000 0.238 123 P C -0.720 176.257 177.300 -0.538 0.000 1.714 123 P CA 0.094 62.733 63.100 -0.769 0.000 0.908 123 P CB -0.096 31.313 31.700 -0.485 0.000 1.893 124 R N 0.749 121.009 120.500 -0.398 0.000 2.673 124 R HA 0.154 4.494 4.340 0.000 0.000 0.281 124 R C 1.428 177.619 176.300 -0.181 0.000 0.991 124 R CA -0.639 55.312 56.100 -0.248 0.000 0.896 124 R CB 1.276 31.470 30.300 -0.177 0.000 1.201 124 R HN 0.085 nan 8.270 nan 0.000 0.457 125 E N 1.485 121.610 120.200 -0.125 0.000 2.072 125 E HA -0.281 4.069 4.350 0.000 0.000 0.218 125 E C 0.004 176.581 176.600 -0.039 0.000 1.051 125 E CA 1.735 58.097 56.400 -0.065 0.000 0.880 125 E CB -0.032 29.644 29.700 -0.041 0.000 0.783 125 E HN 0.493 nan 8.360 nan 0.000 0.473 126 N N -0.041 118.637 118.700 -0.037 0.000 2.703 126 N HA 0.346 5.086 4.740 0.000 0.000 0.283 126 N C -1.455 174.038 175.510 -0.027 0.000 1.851 126 N CA 0.300 53.336 53.050 -0.023 0.000 0.826 126 N CB 1.137 39.617 38.487 -0.013 0.000 1.239 126 N HN 0.377 nan 8.380 nan 0.000 0.495 127 A N 1.005 123.803 122.820 -0.037 0.000 2.584 127 A HA 0.001 4.321 4.320 0.000 0.000 0.239 127 A C 0.221 177.803 177.584 -0.003 0.000 1.043 127 A CA 0.463 52.491 52.037 -0.016 0.000 0.756 127 A CB 0.189 19.187 19.000 -0.003 0.000 0.963 127 A HN 0.422 nan 8.150 nan 0.000 0.511 128 Q N 1.385 121.196 119.800 0.018 0.000 2.389 128 Q HA 0.442 4.782 4.340 0.000 0.000 0.244 128 Q C -0.960 175.050 176.000 0.017 0.000 1.056 128 Q CA 0.231 56.041 55.803 0.011 0.000 0.908 128 Q CB 0.620 29.368 28.738 0.017 0.000 1.273 128 Q HN 0.576 nan 8.270 nan 0.000 0.471 129 I N 0.418 120.964 120.570 -0.040 0.000 2.740 129 I HA 0.254 4.424 4.170 0.000 0.000 0.303 129 I C 0.096 176.146 176.117 -0.111 0.000 1.044 129 I CA -0.476 60.757 61.300 -0.113 0.000 1.064 129 I CB 2.198 40.094 38.000 -0.173 0.000 1.249 129 I HN 0.319 nan 8.210 nan 0.000 0.433 130 S N 3.979 119.598 115.700 -0.134 0.000 2.554 130 S HA 0.486 4.956 4.470 0.000 0.000 0.278 130 S C -0.065 174.478 174.600 -0.096 0.000 1.242 130 S CA -0.255 57.892 58.200 -0.087 0.000 1.051 130 S CB 0.468 63.629 63.200 -0.065 0.000 0.986 130 S HN 0.430 nan 8.310 nan 0.000 0.502 131 L N 3.807 124.994 121.223 -0.061 0.000 3.017 131 L HA 0.464 4.804 4.340 0.000 0.000 0.255 131 L C -0.453 176.420 176.870 0.005 0.000 1.247 131 L CA 0.030 54.838 54.840 -0.054 0.000 1.038 131 L CB 0.183 42.201 42.059 -0.068 0.000 1.380 131 L HN 0.545 nan 8.230 nan 0.000 0.548 132 D N -0.441 119.975 120.400 0.026 0.000 2.308 132 D HA 0.243 4.883 4.640 0.000 0.000 0.251 132 D C 1.424 177.798 176.300 0.124 0.000 1.127 132 D CA 0.222 54.261 54.000 0.064 0.000 0.876 132 D CB 1.834 42.669 40.800 0.057 0.000 1.176 132 D HN 0.177 nan 8.370 nan 0.000 0.446 133 G N 1.784 110.670 108.800 0.143 0.000 2.527 133 G HA2 -0.232 3.728 3.960 0.000 0.000 0.219 133 G HA3 -0.232 3.728 3.960 0.000 0.000 0.219 133 G C 0.882 175.934 174.900 0.254 0.000 1.117 133 G CA 0.496 45.720 45.100 0.208 0.000 0.759 133 G HN 0.547 nan 8.290 nan 0.000 0.556 134 D N 0.116 120.641 120.400 0.209 0.000 2.360 134 D HA -0.033 4.607 4.640 0.000 0.000 0.210 134 D C 2.112 178.619 176.300 0.345 0.000 1.047 134 D CA 0.869 55.003 54.000 0.222 0.000 0.854 134 D CB -0.197 40.678 40.800 0.125 0.000 0.936 134 D HN 0.421 nan 8.370 nan 0.000 0.514 135 V N -2.660 117.431 119.914 0.294 0.000 3.455 135 V HA 0.291 4.411 4.120 0.000 0.000 0.250 135 V C 0.824 176.959 176.094 0.068 0.000 1.230 135 V CA 0.653 63.077 62.300 0.206 0.000 1.105 135 V CB 0.189 32.060 31.823 0.080 0.000 0.850 135 V HN 0.198 nan 8.190 nan 0.000 0.461 136 T N 2.064 116.688 114.554 0.117 0.000 2.906 136 T HA 0.718 5.068 4.350 0.000 0.000 0.302 136 T C -1.037 173.840 174.700 0.295 0.000 1.002 136 T CA -0.490 61.591 62.100 -0.032 0.000 0.988 136 T CB 0.727 69.537 68.868 -0.097 0.000 0.972 136 T HN 0.575 nan 8.240 nan 0.000 0.447 137 F N 2.923 123.053 119.950 0.301 0.000 2.664 137 F HA 0.945 5.472 4.527 0.000 0.000 0.317 137 F C -1.872 173.958 175.800 0.049 0.000 1.108 137 F CA -1.929 56.217 58.000 0.243 0.000 0.957 137 F CB 1.272 40.404 39.000 0.221 0.000 1.365 137 F HN 0.439 nan 8.300 nan 0.000 0.475 138 F N 0.433 120.193 119.950 -0.317 0.000 2.596 138 F HA 0.847 5.374 4.527 0.000 0.000 0.311 138 F C -0.693 174.717 175.800 -0.650 0.000 1.116 138 F CA -1.126 56.504 58.000 -0.616 0.000 0.957 138 F CB 1.945 40.239 39.000 -1.176 0.000 1.250 138 F HN 0.993 nan 8.300 nan 0.000 0.444 139 G N 2.180 110.211 108.800 -1.282 0.000 2.646 139 G HA2 0.808 4.768 3.960 0.000 0.000 0.291 139 G HA3 0.808 4.768 3.960 0.000 0.000 0.291 139 G C -2.453 171.727 174.900 -1.201 0.000 1.445 139 G CA -0.329 43.978 45.100 -1.321 0.000 0.814 139 G HN 1.172 nan 8.290 nan 0.000 0.495 140 A N -0.159 122.307 122.820 -0.590 0.000 2.449 140 A HA 0.857 5.177 4.320 0.000 0.000 0.302 140 A C -1.413 176.246 177.584 0.124 0.000 1.048 140 A CA -0.605 51.308 52.037 -0.207 0.000 0.708 140 A CB 1.893 20.722 19.000 -0.285 0.000 1.274 140 A HN 1.572 nan 8.150 nan 0.000 0.410 141 L N 1.474 122.908 121.223 0.352 0.000 2.410 141 L HA 0.629 4.969 4.340 0.000 0.000 0.270 141 L C -0.393 176.669 176.870 0.320 0.000 0.983 141 L CA -0.651 54.403 54.840 0.357 0.000 0.822 141 L CB 1.746 44.049 42.059 0.406 0.000 1.285 141 L HN 0.815 nan 8.230 nan 0.000 0.409 142 K N 5.035 125.524 120.400 0.148 0.000 2.276 142 K HA 0.471 4.791 4.320 0.000 0.000 0.283 142 K C -1.072 175.440 176.600 -0.147 0.000 1.044 142 K CA -0.461 55.664 56.287 -0.269 0.000 0.944 142 K CB 0.805 33.087 32.500 -0.364 0.000 1.012 142 K HN 0.640 nan 8.250 nan 0.000 0.472 143 L N 5.319 126.438 121.223 -0.173 0.000 2.375 143 L HA 0.287 4.627 4.340 0.000 0.000 0.271 143 L C 0.411 177.235 176.870 -0.077 0.000 1.107 143 L CA -0.813 53.989 54.840 -0.064 0.000 0.806 143 L CB 0.719 42.777 42.059 -0.001 0.000 1.146 143 L HN 0.601 nan 8.230 nan 0.000 0.447 144 L N 0.000 121.194 121.223 -0.049 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 -0.031 0.000 0.961 144 L HN 0.000 nan 8.230 nan 0.000 0.502