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 3jwc_1_A DATA FIRST_RESID -2 DATA SEQUENCE HHHMRVSFMV AMDENRVIGK DNNLPWRLPS ELQYVKKTTM GHPLIMGRKN DATA SEQUENCE YEAIGRPLPG RRNIIVTRNE GYHVEGCEVA HSVEEVFELC KNEEEIFIFG DATA SEQUENCE GAQIFDLFLP YVDKLYITKI HHAFEGDTFF PEMDMTNWKE VFVEKGLTDE DATA SEQUENCE KNPYTYYYHV YEKQQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -2 H HA 0.000 nan 4.556 nan 0.000 0.296 -2 H C 0.000 175.086 175.328 -0.403 0.000 0.993 -2 H CA 0.000 55.926 56.048 -0.203 0.000 1.023 -2 H CB 0.000 29.751 29.762 -0.018 0.000 1.292 -1 H N 0.424 119.288 119.070 -0.343 0.000 2.546 -1 H HA 0.248 4.803 4.556 -0.002 0.000 0.365 -1 H C -0.222 174.797 175.328 -0.514 0.000 1.220 -1 H CA 0.301 56.036 56.048 -0.521 0.000 1.386 -1 H CB 1.245 30.441 29.762 -0.942 0.000 1.510 -1 H HN 0.479 nan 8.280 nan 0.000 0.591 0 H N 0.391 119.397 119.070 -0.106 0.000 3.241 0 H HA 0.083 4.638 4.556 -0.002 0.000 0.260 0 H C 0.812 176.123 175.328 -0.029 0.000 1.084 0 H CA -0.322 55.668 56.048 -0.096 0.000 1.203 0 H CB 0.556 30.289 29.762 -0.049 0.000 1.524 0 H HN 0.505 nan 8.280 nan 0.000 0.521 1 M N 1.237 120.911 119.600 0.123 0.000 2.233 1 M HA 0.221 4.700 4.480 -0.001 0.000 0.350 1 M C 0.158 176.535 176.300 0.128 0.000 1.176 1 M CA -0.271 55.098 55.300 0.115 0.000 1.150 1 M CB 0.628 33.296 32.600 0.113 0.000 1.530 1 M HN 0.101 nan 8.290 nan 0.000 0.459 2 R N 2.518 123.065 120.500 0.078 0.000 2.401 2 R HA 0.423 4.762 4.340 -0.001 0.000 0.299 2 R C -1.524 174.820 176.300 0.072 0.000 1.064 2 R CA -0.355 55.786 56.100 0.069 0.000 1.000 2 R CB 0.396 30.709 30.300 0.022 0.000 0.973 2 R HN 0.691 nan 8.270 nan 0.000 0.438 3 V N 4.747 124.758 119.914 0.161 0.000 2.334 3 V HA 0.188 4.307 4.120 -0.001 0.000 0.267 3 V C -0.245 175.987 176.094 0.229 0.000 1.040 3 V CA -0.209 62.217 62.300 0.210 0.000 0.866 3 V CB 1.183 33.213 31.823 0.345 0.000 1.019 3 V HN 0.793 nan 8.190 nan 0.000 0.468 4 S N 4.881 120.673 115.700 0.153 0.000 2.509 4 S HA 0.720 5.189 4.470 -0.001 0.000 0.297 4 S C -0.687 174.310 174.600 0.660 0.000 1.118 4 S CA -0.391 57.993 58.200 0.307 0.000 1.074 4 S CB 1.158 64.375 63.200 0.029 0.000 1.038 4 S HN 0.422 nan 8.310 nan 0.000 0.498 5 F N 2.360 122.597 119.950 0.478 0.000 2.404 5 F HA 0.585 5.111 4.527 -0.002 0.000 0.339 5 F C 0.141 176.288 175.800 0.577 0.000 1.105 5 F CA -1.449 56.862 58.000 0.519 0.000 1.087 5 F CB 1.458 40.709 39.000 0.419 0.000 1.143 5 F HN 0.368 nan 8.300 nan 0.000 0.491 6 M N 5.441 125.448 119.600 0.678 0.000 2.134 6 M HA 0.662 5.141 4.480 -0.001 0.000 0.310 6 M C -1.991 174.496 176.300 0.312 0.000 0.966 6 M CA -0.544 55.059 55.300 0.506 0.000 0.922 6 M CB 1.223 34.102 32.600 0.466 0.000 1.537 6 M HN 0.307 nan 8.290 nan 0.000 0.424 7 V N 3.989 124.006 119.914 0.171 0.000 2.969 7 V HA 0.964 5.083 4.120 -0.001 0.000 0.304 7 V C -1.775 174.329 176.094 0.017 0.000 1.192 7 V CA -0.245 62.037 62.300 -0.030 0.000 0.962 7 V CB 2.248 33.731 31.823 -0.566 0.000 1.045 7 V HN 1.047 nan 8.190 nan 0.000 0.428 8 A N 7.668 130.534 122.820 0.076 0.000 2.318 8 A HA 0.970 5.289 4.320 -0.001 0.000 0.317 8 A C -0.576 177.116 177.584 0.180 0.000 1.159 8 A CA -0.431 51.691 52.037 0.140 0.000 0.799 8 A CB 1.299 20.460 19.000 0.268 0.000 1.194 8 A HN 1.525 nan 8.150 nan 0.000 0.479 9 M N 1.622 121.239 119.600 0.028 0.000 2.631 9 M HA 0.728 5.207 4.480 -0.001 0.000 0.288 9 M C -1.247 175.020 176.300 -0.054 0.000 1.260 9 M CA -0.799 54.548 55.300 0.079 0.000 0.842 9 M CB 1.975 34.605 32.600 0.050 0.000 1.743 9 M HN 0.613 nan 8.290 nan 0.000 0.461 10 D N 0.564 120.991 120.400 0.045 0.000 2.539 10 D HA 0.237 4.876 4.640 -0.001 0.000 0.276 10 D C 0.319 176.650 176.300 0.052 0.000 1.206 10 D CA -0.146 53.888 54.000 0.056 0.000 1.081 10 D CB 0.328 41.309 40.800 0.301 0.000 1.142 10 D HN 0.827 nan 8.370 nan 0.000 0.595 11 E N -1.139 119.074 120.200 0.021 0.000 2.331 11 E HA -0.140 4.209 4.350 -0.001 0.000 0.199 11 E C 0.399 177.013 176.600 0.025 0.000 1.008 11 E CA 0.969 57.349 56.400 -0.035 0.000 0.843 11 E CB -0.351 29.306 29.700 -0.072 0.000 0.761 11 E HN 0.444 nan 8.360 nan 0.000 0.507 12 N N -0.317 118.447 118.700 0.107 0.000 2.235 12 N HA 0.209 4.948 4.740 -0.001 0.000 0.231 12 N C -0.630 175.055 175.510 0.292 0.000 1.177 12 N CA -0.190 52.959 53.050 0.165 0.000 0.874 12 N CB 0.716 39.317 38.487 0.190 0.000 1.097 12 N HN -0.039 nan 8.380 nan 0.000 0.518 13 R N -1.065 119.585 120.500 0.250 0.000 3.963 13 R HA -0.123 4.216 4.340 -0.001 0.000 0.394 13 R C -0.681 175.838 176.300 0.365 0.000 1.131 13 R CA 0.176 56.469 56.100 0.322 0.000 1.059 13 R CB -2.337 28.173 30.300 0.349 0.000 1.614 13 R HN 0.019 nan 8.270 nan 0.000 0.546 14 V N 2.432 122.496 119.914 0.250 0.000 2.585 14 V HA 0.008 4.127 4.120 -0.001 0.000 0.296 14 V C 1.799 177.976 176.094 0.138 0.000 1.035 14 V CA 1.300 63.594 62.300 -0.009 0.000 1.084 14 V CB 0.792 32.631 31.823 0.026 0.000 0.953 14 V HN 0.378 nan 8.190 nan 0.000 0.483 15 I N 1.723 122.290 120.570 -0.005 0.000 4.403 15 I HA 0.679 4.848 4.170 -0.001 0.000 0.331 15 I C 0.714 176.673 176.117 -0.265 0.000 1.327 15 I CA 0.183 61.496 61.300 0.021 0.000 1.175 15 I CB 0.812 38.899 38.000 0.144 0.000 1.165 15 I HN 0.601 nan 8.210 nan 0.000 0.413 16 G N 1.309 109.935 108.800 -0.289 0.000 2.718 16 G HA2 0.536 4.495 3.960 -0.001 0.000 0.295 16 G HA3 0.536 4.495 3.960 -0.001 0.000 0.295 16 G C -2.076 172.659 174.900 -0.275 0.000 1.421 16 G CA -0.544 44.365 45.100 -0.319 0.000 0.902 16 G HN 0.010 nan 8.290 nan 0.000 0.501 17 K N 1.414 121.666 120.400 -0.246 0.000 2.581 17 K HA 0.343 4.663 4.320 -0.001 0.000 0.249 17 K C -0.971 175.551 176.600 -0.131 0.000 0.966 17 K CA -0.470 55.718 56.287 -0.165 0.000 0.811 17 K CB 1.498 33.913 32.500 -0.141 0.000 1.223 17 K HN 0.576 nan 8.250 nan 0.000 0.438 18 D N 2.802 123.148 120.400 -0.090 0.000 2.689 18 D HA -0.215 4.425 4.640 -0.001 0.000 0.237 18 D C 0.003 176.255 176.300 -0.080 0.000 1.148 18 D CA 1.218 55.177 54.000 -0.068 0.000 0.656 18 D CB -0.877 39.890 40.800 -0.054 0.000 1.050 18 D HN 0.891 nan 8.370 nan 0.000 0.426 19 N N -0.325 118.322 118.700 -0.089 0.000 2.725 19 N HA -0.242 4.497 4.740 -0.001 0.000 0.249 19 N C -0.761 174.678 175.510 -0.118 0.000 1.103 19 N CA 1.440 54.435 53.050 -0.092 0.000 0.707 19 N CB -0.364 38.085 38.487 -0.064 0.000 1.043 19 N HN 0.588 nan 8.380 nan 0.000 0.553 20 N N -1.096 117.510 118.700 -0.157 0.000 2.902 20 N HA 0.481 5.220 4.740 -0.001 0.000 0.268 20 N C -1.312 174.014 175.510 -0.306 0.000 1.450 20 N CA -0.587 52.344 53.050 -0.197 0.000 0.819 20 N CB 0.415 38.803 38.487 -0.165 0.000 1.540 20 N HN -0.016 nan 8.380 nan 0.000 0.545 21 L N 2.109 123.101 121.223 -0.385 0.000 2.380 21 L HA 0.375 4.714 4.340 -0.001 0.000 0.273 21 L C -1.247 175.212 176.870 -0.686 0.000 1.138 21 L CA -1.200 53.241 54.840 -0.665 0.000 0.832 21 L CB 0.186 41.840 42.059 -0.675 0.000 1.124 21 L HN 0.542 nan 8.230 nan 0.000 0.454 22 P HA 0.034 nan 4.420 nan 0.000 0.245 22 P C -1.246 175.755 177.300 -0.498 0.000 1.206 22 P CA 0.279 62.998 63.100 -0.635 0.000 0.781 22 P CB 0.123 31.462 31.700 -0.602 0.000 0.994 23 W N -1.681 119.354 121.300 -0.442 0.000 3.083 23 W HA 0.629 5.289 4.660 -0.001 0.000 0.333 23 W C -0.975 175.473 176.519 -0.118 0.000 1.217 23 W CA -1.241 55.917 57.345 -0.311 0.000 1.170 23 W CB 0.889 29.959 29.460 -0.650 0.000 1.437 23 W HN -0.498 nan 8.180 nan 0.000 0.557 24 R N 2.530 123.214 120.500 0.307 0.000 2.360 24 R HA 0.570 4.909 4.340 -0.001 0.000 0.318 24 R C -1.907 174.540 176.300 0.245 0.000 0.950 24 R CA -0.886 55.332 56.100 0.197 0.000 0.837 24 R CB 1.327 31.696 30.300 0.116 0.000 1.165 24 R HN 0.729 nan 8.270 nan 0.000 0.458 25 L N 8.107 129.453 121.223 0.204 0.000 2.470 25 L HA 0.365 4.704 4.340 -0.001 0.000 0.256 25 L C -2.019 174.905 176.870 0.091 0.000 1.357 25 L CA -1.824 53.079 54.840 0.105 0.000 0.902 25 L CB 1.908 43.946 42.059 -0.034 0.000 1.121 25 L HN 0.436 nan 8.230 nan 0.000 0.507 26 P HA -0.128 nan 4.420 nan 0.000 0.216 26 P C 1.705 179.081 177.300 0.126 0.000 1.150 26 P CA 1.076 64.233 63.100 0.095 0.000 0.837 26 P CB 0.467 32.213 31.700 0.076 0.000 0.786 27 S N -0.890 114.901 115.700 0.152 0.000 2.382 27 S HA -0.184 4.285 4.470 -0.001 0.000 0.228 27 S C 2.022 176.809 174.600 0.312 0.000 1.027 27 S CA 1.071 59.405 58.200 0.222 0.000 0.991 27 S CB -0.756 62.607 63.200 0.272 0.000 0.823 27 S HN 0.068 nan 8.310 nan 0.000 0.469 28 E N 0.443 120.811 120.200 0.280 0.000 2.106 28 E HA -0.079 4.270 4.350 -0.001 0.000 0.192 28 E C 2.043 178.846 176.600 0.339 0.000 0.984 28 E CA 0.699 57.319 56.400 0.367 0.000 0.806 28 E CB -0.269 29.481 29.700 0.084 0.000 0.750 28 E HN 0.399 nan 8.360 nan 0.000 0.458 29 L N 1.327 122.683 121.223 0.222 0.000 2.042 29 L HA -0.237 4.102 4.340 -0.001 0.000 0.210 29 L C 2.516 179.477 176.870 0.151 0.000 1.076 29 L CA 1.486 56.432 54.840 0.177 0.000 0.749 29 L CB -0.418 41.715 42.059 0.124 0.000 0.893 29 L HN 0.077 nan 8.230 nan 0.000 0.432 30 Q N -1.804 118.088 119.800 0.154 0.000 2.079 30 Q HA -0.241 4.098 4.340 -0.001 0.000 0.200 30 Q C 2.161 178.218 176.000 0.095 0.000 0.974 30 Q CA 1.747 57.614 55.803 0.107 0.000 0.840 30 Q CB -0.892 27.911 28.738 0.107 0.000 0.898 30 Q HN 0.626 nan 8.270 nan 0.000 0.430 31 Y N 1.075 121.391 120.300 0.027 0.000 2.128 31 Y HA -0.240 4.310 4.550 -0.001 0.000 0.284 31 Y C 2.129 177.981 175.900 -0.079 0.000 1.154 31 Y CA 1.402 59.453 58.100 -0.083 0.000 1.149 31 Y CB -0.162 38.174 38.460 -0.206 0.000 0.976 31 Y HN -0.115 nan 8.280 nan 0.000 0.505 32 V N 1.164 121.094 119.914 0.028 0.000 2.287 32 V HA -0.346 3.773 4.120 -0.001 0.000 0.248 32 V C 2.464 178.444 176.094 -0.190 0.000 1.053 32 V CA 2.454 64.713 62.300 -0.068 0.000 1.027 32 V CB -0.743 31.193 31.823 0.189 0.000 0.646 32 V HN 0.400 nan 8.190 nan 0.000 0.447 33 K N 0.294 120.632 120.400 -0.103 0.000 2.097 33 K HA -0.237 4.082 4.320 -0.001 0.000 0.206 33 K C 2.302 178.795 176.600 -0.178 0.000 1.049 33 K CA 1.792 58.004 56.287 -0.126 0.000 0.933 33 K CB -0.159 32.306 32.500 -0.058 0.000 0.717 33 K HN 0.446 nan 8.250 nan 0.000 0.442 34 K N -0.075 120.210 120.400 -0.193 0.000 2.026 34 K HA -0.105 4.214 4.320 -0.001 0.000 0.208 34 K C 1.588 178.017 176.600 -0.284 0.000 1.048 34 K CA 1.948 58.115 56.287 -0.201 0.000 0.929 34 K CB -0.073 32.322 32.500 -0.176 0.000 0.713 34 K HN 0.103 nan 8.250 nan 0.000 0.439 35 T N 0.081 114.347 114.554 -0.480 0.000 2.942 35 T HA -0.081 4.268 4.350 -0.001 0.000 0.265 35 T C 1.777 176.109 174.700 -0.613 0.000 1.062 35 T CA 1.637 63.392 62.100 -0.574 0.000 1.139 35 T CB -0.194 68.142 68.868 -0.886 0.000 0.883 35 T HN 0.538 nan 8.240 nan 0.000 0.468 36 T N -0.991 113.176 114.554 -0.646 0.000 3.065 36 T HA 0.298 4.647 4.350 -0.001 0.000 0.252 36 T C 0.761 175.355 174.700 -0.176 0.000 1.099 36 T CA -0.302 61.368 62.100 -0.717 0.000 1.063 36 T CB -0.356 68.068 68.868 -0.740 0.000 0.948 36 T HN 0.022 nan 8.240 nan 0.000 0.506 37 M N 2.734 122.253 119.600 -0.134 0.000 2.261 37 M HA 0.395 4.874 4.480 -0.001 0.000 0.350 37 M C 1.444 177.717 176.300 -0.044 0.000 1.343 37 M CA 0.281 55.535 55.300 -0.076 0.000 1.003 37 M CB -0.832 31.716 32.600 -0.087 0.000 1.848 37 M HN 0.631 nan 8.290 nan 0.000 0.456 38 G N 3.064 111.796 108.800 -0.114 0.000 2.159 38 G HA2 -0.199 3.760 3.960 -0.001 0.000 0.256 38 G HA3 -0.199 3.760 3.960 -0.001 0.000 0.256 38 G C -0.030 174.632 174.900 -0.397 0.000 0.977 38 G CA 0.215 45.169 45.100 -0.243 0.000 0.652 38 G HN 0.874 nan 8.290 nan 0.000 0.531 39 H N -0.189 118.906 119.070 0.041 0.000 2.690 39 H HA 0.399 4.954 4.556 -0.001 0.000 0.368 39 H C -2.660 172.728 175.328 0.100 0.000 1.150 39 H CA -1.819 54.304 56.048 0.125 0.000 1.174 39 H CB 2.174 32.140 29.762 0.340 0.000 1.684 39 H HN 0.032 nan 8.280 nan 0.000 0.538 40 P HA -0.004 nan 4.420 nan 0.000 0.268 40 P C -0.441 176.930 177.300 0.119 0.000 1.204 40 P CA -0.354 62.811 63.100 0.108 0.000 0.768 40 P CB 0.597 32.346 31.700 0.081 0.000 0.842 41 L N 4.930 126.159 121.223 0.010 0.000 2.272 41 L HA 0.316 4.655 4.340 -0.001 0.000 0.289 41 L C -0.203 176.652 176.870 -0.024 0.000 1.032 41 L CA -0.163 54.648 54.840 -0.048 0.000 0.810 41 L CB 0.448 42.352 42.059 -0.259 0.000 1.205 41 L HN 0.245 nan 8.230 nan 0.000 0.422 42 I N 5.313 125.881 120.570 -0.004 0.000 2.328 42 I HA 0.417 4.586 4.170 -0.001 0.000 0.287 42 I C -0.081 176.015 176.117 -0.036 0.000 1.012 42 I CA -0.396 60.857 61.300 -0.078 0.000 1.195 42 I CB 0.838 38.682 38.000 -0.261 0.000 1.350 42 I HN 0.549 nan 8.210 nan 0.000 0.464 43 M N 4.213 123.806 119.600 -0.011 0.000 2.395 43 M HA 0.532 5.011 4.480 -0.001 0.000 0.307 43 M C 0.536 176.823 176.300 -0.022 0.000 1.091 43 M CA -0.504 54.813 55.300 0.029 0.000 0.919 43 M CB 2.448 35.142 32.600 0.157 0.000 1.662 43 M HN 0.651 nan 8.290 nan 0.000 0.440 44 G N 1.204 109.966 108.800 -0.063 0.000 2.554 44 G HA2 0.086 4.045 3.960 -0.001 0.000 0.238 44 G HA3 0.086 4.045 3.960 -0.001 0.000 0.238 44 G C 0.744 175.619 174.900 -0.042 0.000 1.259 44 G CA -0.304 44.753 45.100 -0.071 0.000 0.843 44 G HN 0.867 nan 8.290 nan 0.000 0.582 45 R N 1.030 121.471 120.500 -0.098 0.000 2.103 45 R HA -0.111 4.228 4.340 -0.001 0.000 0.242 45 R C 2.242 178.541 176.300 -0.001 0.000 1.142 45 R CA 1.784 57.816 56.100 -0.112 0.000 0.960 45 R CB -0.294 29.823 30.300 -0.304 0.000 0.858 45 R HN 0.641 nan 8.270 nan 0.000 0.439 46 K N 0.009 120.389 120.400 -0.033 0.000 2.097 46 K HA -0.130 4.189 4.320 -0.001 0.000 0.205 46 K C 1.900 178.491 176.600 -0.016 0.000 1.050 46 K CA 1.288 57.562 56.287 -0.020 0.000 0.938 46 K CB -0.264 32.212 32.500 -0.040 0.000 0.718 46 K HN 0.132 nan 8.250 nan 0.000 0.442 47 N N 1.010 119.697 118.700 -0.022 0.000 2.043 47 N HA -0.246 4.494 4.740 -0.001 0.000 0.193 47 N C 1.710 177.239 175.510 0.032 0.000 1.037 47 N CA 1.556 54.594 53.050 -0.020 0.000 0.851 47 N CB -0.457 38.006 38.487 -0.041 0.000 1.027 47 N HN 0.211 nan 8.380 nan 0.000 0.422 48 Y N 1.115 121.412 120.300 -0.005 0.000 2.128 48 Y HA -0.107 4.442 4.550 -0.002 0.000 0.284 48 Y C 2.115 178.033 175.900 0.030 0.000 1.154 48 Y CA 2.017 60.133 58.100 0.026 0.000 1.149 48 Y CB -0.350 38.133 38.460 0.037 0.000 0.976 48 Y HN 0.234 nan 8.280 nan 0.000 0.505 49 E N -0.213 119.991 120.200 0.007 0.000 2.150 49 E HA -0.168 4.181 4.350 -0.001 0.000 0.193 49 E C 2.318 178.830 176.600 -0.147 0.000 0.985 49 E CA 0.759 57.126 56.400 -0.054 0.000 0.814 49 E CB -0.264 29.497 29.700 0.101 0.000 0.752 49 E HN 0.597 nan 8.360 nan 0.000 0.466 50 A N 1.046 123.794 122.820 -0.120 0.000 1.902 50 A HA -0.173 4.146 4.320 -0.001 0.000 0.217 50 A C 2.120 179.609 177.584 -0.157 0.000 1.181 50 A CA 1.014 52.979 52.037 -0.120 0.000 0.623 50 A CB -0.488 18.451 19.000 -0.102 0.000 0.818 50 A HN 0.138 nan 8.150 nan 0.000 0.443 51 I N -1.531 118.913 120.570 -0.210 0.000 2.179 51 I HA -0.095 4.074 4.170 -0.001 0.000 0.242 51 I C 2.230 178.181 176.117 -0.276 0.000 1.088 51 I CA 1.474 62.645 61.300 -0.215 0.000 1.357 51 I CB -0.320 37.566 38.000 -0.190 0.000 1.051 51 I HN 0.528 nan 8.210 nan 0.000 0.409 52 G N 0.921 109.439 108.800 -0.471 0.000 2.284 52 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.230 52 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.230 52 G C 0.484 175.213 174.900 -0.284 0.000 1.021 52 G CA 0.229 45.127 45.100 -0.337 0.000 0.619 52 G HN 0.539 nan 8.290 nan 0.000 0.510 53 R N -0.068 120.276 120.500 -0.260 0.000 2.771 53 R HA 0.703 5.042 4.340 -0.001 0.000 0.274 53 R C -3.332 173.018 176.300 0.082 0.000 0.987 53 R CA -2.007 54.072 56.100 -0.036 0.000 0.908 53 R CB 1.079 31.367 30.300 -0.020 0.000 1.213 53 R HN 0.073 nan 8.270 nan 0.000 0.468 54 P HA 0.031 nan 4.420 nan 0.000 0.265 54 P C -0.867 176.473 177.300 0.066 0.000 1.193 54 P CA -0.104 63.105 63.100 0.182 0.000 0.765 54 P CB 0.442 32.205 31.700 0.104 0.000 0.823 55 L N 6.359 127.602 121.223 0.035 0.000 2.281 55 L HA 0.305 4.644 4.340 -0.001 0.000 0.285 55 L C -1.657 175.188 176.870 -0.042 0.000 1.074 55 L CA -1.738 53.083 54.840 -0.031 0.000 0.817 55 L CB 0.306 42.308 42.059 -0.096 0.000 1.168 55 L HN 0.290 nan 8.230 nan 0.000 0.434 56 P HA 0.040 nan 4.420 nan 0.000 0.269 56 P C 0.713 177.982 177.300 -0.052 0.000 1.209 56 P CA 0.339 63.416 63.100 -0.037 0.000 0.776 56 P CB 0.880 32.561 31.700 -0.032 0.000 0.876 57 G N 1.401 110.172 108.800 -0.047 0.000 2.148 57 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.254 57 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.254 57 G C 0.139 175.000 174.900 -0.064 0.000 0.981 57 G CA 0.091 45.158 45.100 -0.055 0.000 0.670 57 G HN 0.688 nan 8.290 nan 0.000 0.528 58 R N -1.051 119.413 120.500 -0.059 0.000 2.698 58 R HA 0.532 4.871 4.340 -0.001 0.000 0.275 58 R C -0.018 176.258 176.300 -0.040 0.000 1.001 58 R CA -1.048 55.019 56.100 -0.055 0.000 0.896 58 R CB 1.216 31.467 30.300 -0.082 0.000 1.218 58 R HN 0.193 nan 8.270 nan 0.000 0.462 59 R N 1.576 122.062 120.500 -0.023 0.000 2.370 59 R HA 0.111 4.450 4.340 -0.001 0.000 0.309 59 R C -0.613 175.669 176.300 -0.029 0.000 1.059 59 R CA -0.044 56.044 56.100 -0.019 0.000 0.981 59 R CB 0.146 30.445 30.300 -0.002 0.000 0.972 59 R HN 0.380 nan 8.270 nan 0.000 0.437 60 N N 3.164 121.842 118.700 -0.036 0.000 2.422 60 N HA 0.279 5.018 4.740 -0.001 0.000 0.266 60 N C -0.822 174.647 175.510 -0.069 0.000 1.007 60 N CA -0.154 52.867 53.050 -0.048 0.000 0.941 60 N CB 1.118 39.590 38.487 -0.026 0.000 1.115 60 N HN 0.384 nan 8.380 nan 0.000 0.492 61 I N 3.225 123.756 120.570 -0.065 0.000 2.410 61 I HA 0.380 4.549 4.170 -0.001 0.000 0.286 61 I C -0.481 175.581 176.117 -0.093 0.000 1.009 61 I CA -0.596 60.660 61.300 -0.074 0.000 1.111 61 I CB 1.131 39.103 38.000 -0.046 0.000 1.262 61 I HN 0.287 nan 8.210 nan 0.000 0.443 62 I N 6.729 127.218 120.570 -0.136 0.000 2.353 62 I HA 0.318 4.487 4.170 -0.001 0.000 0.293 62 I C -0.271 175.744 176.117 -0.171 0.000 0.992 62 I CA -0.827 60.384 61.300 -0.150 0.000 1.268 62 I CB 1.660 39.538 38.000 -0.202 0.000 1.387 62 I HN 0.175 nan 8.210 nan 0.000 0.478 63 V N 5.135 124.962 119.914 -0.145 0.000 2.370 63 V HA 0.544 4.664 4.120 -0.001 0.000 0.279 63 V C 0.091 176.062 176.094 -0.205 0.000 1.029 63 V CA -0.164 62.047 62.300 -0.148 0.000 0.870 63 V CB 1.284 33.090 31.823 -0.027 0.000 0.984 63 V HN 0.856 nan 8.190 nan 0.000 0.451 64 T N 4.116 118.513 114.554 -0.261 0.000 2.889 64 T HA 0.398 4.747 4.350 -0.001 0.000 0.315 64 T C 0.441 175.074 174.700 -0.112 0.000 1.291 64 T CA -0.634 61.310 62.100 -0.261 0.000 1.028 64 T CB 1.795 70.369 68.868 -0.490 0.000 1.235 64 T HN 0.594 nan 8.240 nan 0.000 0.491 65 R N 1.397 121.866 120.500 -0.052 0.000 2.297 65 R HA 0.179 4.518 4.340 -0.001 0.000 0.197 65 R C 0.570 176.920 176.300 0.083 0.000 0.943 65 R CA -0.002 56.120 56.100 0.037 0.000 1.038 65 R CB -0.081 30.215 30.300 -0.005 0.000 0.957 65 R HN 0.526 nan 8.270 nan 0.000 0.484 66 N N 1.619 120.348 118.700 0.050 0.000 2.406 66 N HA -0.049 4.690 4.740 -0.001 0.000 0.265 66 N C 0.095 175.706 175.510 0.168 0.000 1.203 66 N CA -0.217 52.875 53.050 0.071 0.000 0.945 66 N CB 0.723 39.235 38.487 0.041 0.000 1.165 66 N HN 0.040 nan 8.380 nan 0.000 0.485 67 E N 1.646 121.876 120.200 0.051 0.000 2.409 67 E HA -0.017 4.332 4.350 -0.001 0.000 0.198 67 E C 1.268 177.856 176.600 -0.021 0.000 1.024 67 E CA 0.608 56.963 56.400 -0.075 0.000 0.861 67 E CB 0.307 29.927 29.700 -0.132 0.000 0.788 67 E HN 0.603 nan 8.360 nan 0.000 0.521 68 G N -0.382 108.417 108.800 -0.001 0.000 3.774 68 G HA2 0.033 3.992 3.960 -0.001 0.000 0.287 68 G HA3 0.033 3.992 3.960 -0.001 0.000 0.287 68 G C -0.853 173.919 174.900 -0.214 0.000 1.030 68 G CA -0.534 44.519 45.100 -0.078 0.000 0.824 68 G HN 0.140 nan 8.290 nan 0.000 0.518 69 Y N 1.722 121.835 120.300 -0.312 0.000 2.335 69 Y HA 0.538 5.087 4.550 -0.001 0.000 0.331 69 Y C -0.153 175.432 175.900 -0.524 0.000 1.094 69 Y CA -0.337 57.592 58.100 -0.285 0.000 1.253 69 Y CB 0.571 38.945 38.460 -0.144 0.000 1.203 69 Y HN 0.298 nan 8.280 nan 0.000 0.508 70 H N 2.921 121.781 119.070 -0.349 0.000 2.865 70 H HA 0.665 5.220 4.556 -0.001 0.000 0.362 70 H C -1.401 173.686 175.328 -0.402 0.000 1.114 70 H CA -1.006 54.888 56.048 -0.255 0.000 1.208 70 H CB 1.851 31.535 29.762 -0.130 0.000 1.727 70 H HN 0.431 nan 8.280 nan 0.000 0.534 71 V N 1.935 121.761 119.914 -0.147 0.000 2.638 71 V HA 0.128 4.247 4.120 -0.001 0.000 0.306 71 V C -0.086 175.968 176.094 -0.067 0.000 1.052 71 V CA -0.893 61.320 62.300 -0.144 0.000 0.885 71 V CB 2.028 33.732 31.823 -0.200 0.000 0.999 71 V HN 0.768 nan 8.190 nan 0.000 0.424 72 E N 2.396 122.573 120.200 -0.037 0.000 2.376 72 E HA 0.345 4.694 4.350 -0.001 0.000 0.266 72 E C 1.134 177.725 176.600 -0.014 0.000 1.009 72 E CA 1.085 57.470 56.400 -0.024 0.000 0.902 72 E CB 0.770 30.460 29.700 -0.017 0.000 0.972 72 E HN 1.152 nan 8.360 nan 0.000 0.439 73 G N 2.991 111.780 108.800 -0.018 0.000 2.143 73 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.248 73 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.248 73 G C -0.165 174.719 174.900 -0.026 0.000 0.991 73 G CA 0.075 45.166 45.100 -0.013 0.000 0.689 73 G HN 0.566 nan 8.290 nan 0.000 0.522 74 C N -0.197 119.072 119.300 -0.051 0.000 2.797 74 C HA 0.681 5.140 4.460 -0.001 0.000 0.306 74 C C 0.149 175.100 174.990 -0.066 0.000 1.207 74 C CA -1.041 57.922 59.018 -0.092 0.000 1.507 74 C CB 1.968 29.580 27.740 -0.212 0.000 2.028 74 C HN 0.531 nan 8.230 nan 0.000 0.475 75 E N 0.748 120.911 120.200 -0.062 0.000 2.214 75 E HA 0.606 4.956 4.350 -0.001 0.000 0.274 75 E C -1.226 175.340 176.600 -0.057 0.000 0.977 75 E CA -0.480 55.900 56.400 -0.033 0.000 0.827 75 E CB 1.772 31.462 29.700 -0.017 0.000 1.130 75 E HN 0.388 nan 8.360 nan 0.000 0.394 76 V N 1.828 121.720 119.914 -0.036 0.000 2.409 76 V HA 0.584 4.703 4.120 -0.001 0.000 0.291 76 V C -0.263 175.718 176.094 -0.189 0.000 1.020 76 V CA -0.560 61.671 62.300 -0.115 0.000 0.848 76 V CB 1.281 33.064 31.823 -0.067 0.000 0.990 76 V HN 0.783 nan 8.190 nan 0.000 0.430 77 A N 2.744 125.399 122.820 -0.274 0.000 2.350 77 A HA 0.835 5.154 4.320 -0.001 0.000 0.318 77 A C -0.194 177.110 177.584 -0.466 0.000 1.132 77 A CA -0.414 51.487 52.037 -0.228 0.000 0.811 77 A CB 0.955 19.911 19.000 -0.073 0.000 1.313 77 A HN 0.989 nan 8.150 nan 0.000 0.454 78 H N -0.367 118.678 119.070 -0.041 0.000 3.233 78 H HA 0.357 4.913 4.556 -0.001 0.000 0.263 78 H C 0.116 175.400 175.328 -0.074 0.000 1.168 78 H CA 0.583 56.596 56.048 -0.058 0.000 1.159 78 H CB 0.627 30.359 29.762 -0.051 0.000 1.593 78 H HN 0.702 nan 8.280 nan 0.000 0.580 79 S N -1.453 114.245 115.700 -0.003 0.000 2.588 79 S HA 0.235 4.704 4.470 -0.001 0.000 0.269 79 S C 0.693 175.169 174.600 -0.207 0.000 1.157 79 S CA -0.523 57.620 58.200 -0.096 0.000 0.824 79 S CB 1.174 64.331 63.200 -0.071 0.000 1.126 79 S HN -0.139 nan 8.310 nan 0.000 0.464 80 V N 1.635 121.300 119.914 -0.414 0.000 2.282 80 V HA -0.178 3.941 4.120 -0.001 0.000 0.249 80 V C 2.644 178.296 176.094 -0.736 0.000 1.057 80 V CA 2.358 64.180 62.300 -0.796 0.000 1.032 80 V CB -0.968 30.268 31.823 -0.978 0.000 0.645 80 V HN 0.896 nan 8.190 nan 0.000 0.447 81 E N -0.204 119.761 120.200 -0.391 0.000 2.106 81 E HA -0.245 4.104 4.350 -0.001 0.000 0.192 81 E C 2.214 178.786 176.600 -0.047 0.000 0.984 81 E CA 1.273 57.579 56.400 -0.156 0.000 0.806 81 E CB -0.191 29.483 29.700 -0.043 0.000 0.750 81 E HN 0.768 nan 8.360 nan 0.000 0.458 82 E N 0.858 121.027 120.200 -0.051 0.000 2.110 82 E HA -0.144 4.206 4.350 -0.001 0.000 0.193 82 E C 2.134 178.750 176.600 0.027 0.000 0.988 82 E CA 0.944 57.354 56.400 0.016 0.000 0.804 82 E CB 0.212 29.941 29.700 0.048 0.000 0.745 82 E HN -0.018 nan 8.360 nan 0.000 0.458 83 V N 0.587 120.488 119.914 -0.022 0.000 2.295 83 V HA -0.251 3.868 4.120 -0.001 0.000 0.246 83 V C 2.067 178.251 176.094 0.150 0.000 1.049 83 V CA 1.882 64.201 62.300 0.032 0.000 1.024 83 V CB -0.662 31.195 31.823 0.058 0.000 0.648 83 V HN 0.370 nan 8.190 nan 0.000 0.447 84 F N 0.185 120.161 119.950 0.043 0.000 2.126 84 F HA -0.254 4.272 4.527 -0.002 0.000 0.299 84 F C 2.630 178.453 175.800 0.038 0.000 1.096 84 F CA 1.461 59.474 58.000 0.021 0.000 1.255 84 F CB -0.175 38.805 39.000 -0.033 0.000 0.997 84 F HN 0.224 nan 8.300 nan 0.000 0.479 85 E N 1.352 121.685 120.200 0.222 0.000 2.038 85 E HA -0.216 4.133 4.350 -0.001 0.000 0.195 85 E C 1.997 178.667 176.600 0.117 0.000 1.000 85 E CA 1.459 57.942 56.400 0.138 0.000 0.803 85 E CB -0.608 29.150 29.700 0.095 0.000 0.750 85 E HN 0.367 nan 8.360 nan 0.000 0.448 86 L N -0.559 120.727 121.223 0.105 0.000 2.187 86 L HA -0.178 4.161 4.340 -0.001 0.000 0.213 86 L C 1.804 178.728 176.870 0.091 0.000 1.100 86 L CA 0.935 55.825 54.840 0.082 0.000 0.765 86 L CB -0.098 41.999 42.059 0.062 0.000 0.904 86 L HN 0.311 nan 8.230 nan 0.000 0.437 87 C N -0.620 118.757 119.300 0.129 0.000 2.778 87 C HA 0.056 4.515 4.460 -0.001 0.000 0.294 87 C C 2.299 177.367 174.990 0.130 0.000 1.331 87 C CA -0.787 58.308 59.018 0.129 0.000 1.741 87 C CB -0.941 26.893 27.740 0.157 0.000 2.106 87 C HN 0.489 nan 8.230 nan 0.000 0.603 88 K N 1.449 121.923 120.400 0.124 0.000 2.160 88 K HA -0.189 4.130 4.320 -0.001 0.000 0.206 88 K C 0.902 177.563 176.600 0.103 0.000 1.047 88 K CA 2.045 58.402 56.287 0.117 0.000 0.930 88 K CB -0.408 32.157 32.500 0.108 0.000 0.720 88 K HN 0.569 nan 8.250 nan 0.000 0.450 89 N N 0.477 119.226 118.700 0.082 0.000 2.280 89 N HA 0.027 4.766 4.740 -0.001 0.000 0.192 89 N C -0.512 175.036 175.510 0.063 0.000 1.109 89 N CA -0.288 52.800 53.050 0.063 0.000 0.855 89 N CB 0.413 38.928 38.487 0.045 0.000 0.974 89 N HN 0.189 nan 8.380 nan 0.000 0.482 90 E N 0.980 121.227 120.200 0.079 0.000 2.390 90 E HA 0.017 4.366 4.350 -0.001 0.000 0.261 90 E C 0.490 177.144 176.600 0.091 0.000 1.076 90 E CA 0.255 56.706 56.400 0.085 0.000 0.905 90 E CB 1.018 30.776 29.700 0.098 0.000 0.984 90 E HN 0.293 nan 8.360 nan 0.000 0.427 91 E N 1.081 121.344 120.200 0.105 0.000 2.033 91 E HA -0.077 4.272 4.350 -0.001 0.000 0.189 91 E C 0.324 176.977 176.600 0.088 0.000 0.979 91 E CA 0.812 57.273 56.400 0.103 0.000 0.802 91 E CB 0.388 30.167 29.700 0.130 0.000 0.763 91 E HN 0.402 nan 8.360 nan 0.000 0.449 92 E N 0.561 120.826 120.200 0.108 0.000 2.291 92 E HA 0.294 4.643 4.350 -0.001 0.000 0.276 92 E C -1.406 175.144 176.600 -0.083 0.000 0.896 92 E CA -0.425 55.943 56.400 -0.053 0.000 0.774 92 E CB 1.349 30.916 29.700 -0.221 0.000 1.227 92 E HN 0.153 nan 8.360 nan 0.000 0.413 93 I N 0.224 120.702 120.570 -0.153 0.000 2.562 93 I HA 0.601 4.770 4.170 -0.001 0.000 0.301 93 I C -1.281 174.659 176.117 -0.295 0.000 1.003 93 I CA -0.951 60.291 61.300 -0.097 0.000 1.127 93 I CB 1.254 39.270 38.000 0.026 0.000 1.304 93 I HN 0.327 nan 8.210 nan 0.000 0.446 94 F N 5.765 125.751 119.950 0.061 0.000 2.375 94 F HA 0.469 4.994 4.527 -0.002 0.000 0.361 94 F C 0.113 175.972 175.800 0.099 0.000 1.117 94 F CA -0.806 57.256 58.000 0.104 0.000 1.037 94 F CB 1.307 40.342 39.000 0.057 0.000 1.192 94 F HN 0.230 nan 8.300 nan 0.000 0.452 95 I N 4.479 125.206 120.570 0.262 0.000 2.505 95 I HA -0.074 4.095 4.170 -0.001 0.000 0.287 95 I C 0.455 176.724 176.117 0.253 0.000 1.104 95 I CA 0.358 61.694 61.300 0.060 0.000 1.387 95 I CB -0.191 37.737 38.000 -0.120 0.000 1.404 95 I HN 0.623 nan 8.210 nan 0.000 0.528 96 F N 4.729 124.628 119.950 -0.085 0.000 2.682 96 F HA 0.467 4.993 4.527 -0.001 0.000 0.308 96 F C 1.079 176.739 175.800 -0.234 0.000 1.093 96 F CA 0.390 58.381 58.000 -0.015 0.000 1.244 96 F CB 0.475 39.472 39.000 -0.006 0.000 1.052 96 F HN 0.692 nan 8.300 nan 0.000 0.573 97 G N 0.094 108.402 108.800 -0.821 0.000 2.566 97 G HA2 0.175 4.134 3.960 -0.001 0.000 0.599 97 G HA3 0.175 4.134 3.960 -0.001 0.000 0.599 97 G C 0.233 174.795 174.900 -0.563 0.000 1.292 97 G CA -0.647 43.697 45.100 -1.260 0.000 0.922 97 G HN 0.588 nan 8.290 nan 0.000 0.514 98 G N -1.139 107.419 108.800 -0.404 0.000 2.975 98 G HA2 0.684 4.643 3.960 -0.001 0.000 0.159 98 G HA3 0.684 4.643 3.960 -0.001 0.000 0.159 98 G C 1.735 176.458 174.900 -0.295 0.000 1.525 98 G CA 1.603 46.490 45.100 -0.356 0.000 1.075 98 G HN 2.005 nan 8.290 nan 0.000 0.574 99 A N -0.908 121.935 122.820 0.037 0.000 1.883 99 A HA -0.100 4.219 4.320 -0.001 0.000 0.217 99 A C 2.332 179.977 177.584 0.101 0.000 1.186 99 A CA 2.209 54.362 52.037 0.192 0.000 0.624 99 A CB -0.786 18.319 19.000 0.175 0.000 0.822 99 A HN 0.617 nan 8.150 nan 0.000 0.444 100 Q N -1.220 118.595 119.800 0.025 0.000 2.096 100 Q HA -0.173 4.166 4.340 -0.001 0.000 0.204 100 Q C 1.980 177.993 176.000 0.021 0.000 0.982 100 Q CA 1.493 57.307 55.803 0.018 0.000 0.850 100 Q CB -0.314 28.420 28.738 -0.008 0.000 0.901 100 Q HN 0.609 nan 8.270 nan 0.000 0.422 101 I N -0.263 120.282 120.570 -0.043 0.000 2.394 101 I HA -0.193 3.976 4.170 -0.001 0.000 0.251 101 I C 1.722 177.879 176.117 0.066 0.000 1.136 101 I CA 1.226 62.523 61.300 -0.005 0.000 1.425 101 I CB -0.289 37.647 38.000 -0.108 0.000 1.079 101 I HN 0.131 nan 8.210 nan 0.000 0.425 102 F N 0.506 120.468 119.950 0.020 0.000 2.134 102 F HA -0.253 4.274 4.527 -0.001 0.000 0.299 102 F C 2.330 178.228 175.800 0.164 0.000 1.097 102 F CA 0.915 58.886 58.000 -0.049 0.000 1.264 102 F CB -0.367 38.602 39.000 -0.052 0.000 1.001 102 F HN 0.102 nan 8.300 nan 0.000 0.479 103 D N 0.374 120.934 120.400 0.266 0.000 2.104 103 D HA -0.178 4.461 4.640 -0.001 0.000 0.194 103 D C 2.186 178.597 176.300 0.185 0.000 0.994 103 D CA 1.003 55.106 54.000 0.172 0.000 0.830 103 D CB -0.665 40.187 40.800 0.087 0.000 0.959 103 D HN 0.131 nan 8.370 nan 0.000 0.452 104 L N -0.250 121.066 121.223 0.155 0.000 2.042 104 L HA -0.146 4.193 4.340 -0.001 0.000 0.210 104 L C 1.786 178.680 176.870 0.040 0.000 1.076 104 L CA 1.611 56.466 54.840 0.025 0.000 0.749 104 L CB -0.559 41.451 42.059 -0.082 0.000 0.893 104 L HN -0.048 nan 8.230 nan 0.000 0.432 105 F N -2.482 117.671 119.950 0.340 0.000 2.727 105 F HA 0.075 4.601 4.527 -0.002 0.000 0.302 105 F C 1.854 178.032 175.800 0.630 0.000 1.097 105 F CA -0.146 58.178 58.000 0.539 0.000 1.330 105 F CB -0.144 39.165 39.000 0.516 0.000 1.084 105 F HN 0.017 nan 8.300 nan 0.000 0.578 106 L N 2.024 123.625 121.223 0.628 0.000 2.043 106 L HA -0.124 4.215 4.340 -0.001 0.000 0.212 106 L C -0.711 176.224 176.870 0.109 0.000 1.075 106 L CA 2.223 57.264 54.840 0.335 0.000 0.752 106 L CB -1.642 40.540 42.059 0.205 0.000 0.891 106 L HN -0.087 nan 8.230 nan 0.000 0.432 107 P HA -0.143 nan 4.420 nan 0.000 0.226 107 P C 0.251 177.358 177.300 -0.321 0.000 1.146 107 P CA 1.503 64.433 63.100 -0.284 0.000 0.773 107 P CB -0.113 31.235 31.700 -0.587 0.000 0.772 108 Y N -2.935 117.516 120.300 0.251 0.000 2.481 108 Y HA 0.226 4.775 4.550 -0.001 0.000 0.247 108 Y C 1.005 177.074 175.900 0.282 0.000 1.151 108 Y CA -0.595 57.686 58.100 0.301 0.000 1.238 108 Y CB -0.041 38.645 38.460 0.378 0.000 1.179 108 Y HN -0.281 nan 8.280 nan 0.000 0.524 109 V N 2.255 122.348 119.914 0.297 0.000 2.572 109 V HA 0.032 4.151 4.120 -0.001 0.000 0.291 109 V C 0.306 176.562 176.094 0.270 0.000 1.039 109 V CA 0.629 63.046 62.300 0.195 0.000 1.055 109 V CB 0.980 32.608 31.823 -0.325 0.000 0.969 109 V HN 0.332 nan 8.190 nan 0.000 0.482 110 D N 4.561 125.083 120.400 0.203 0.000 2.422 110 D HA 0.179 4.818 4.640 -0.001 0.000 0.218 110 D C 0.354 176.635 176.300 -0.033 0.000 1.047 110 D CA 0.407 54.402 54.000 -0.008 0.000 0.885 110 D CB 0.796 41.613 40.800 0.028 0.000 1.035 110 D HN 0.506 nan 8.370 nan 0.000 0.502 111 K N 0.591 121.135 120.400 0.240 0.000 2.501 111 K HA 0.427 4.746 4.320 -0.001 0.000 0.252 111 K C -1.943 174.926 176.600 0.449 0.000 0.934 111 K CA -0.731 55.737 56.287 0.303 0.000 0.797 111 K CB 2.277 34.878 32.500 0.169 0.000 1.270 111 K HN -0.151 nan 8.250 nan 0.000 0.431 112 L N 4.611 126.103 121.223 0.448 0.000 2.342 112 L HA 0.444 4.783 4.340 -0.001 0.000 0.276 112 L C -1.905 175.163 176.870 0.330 0.000 0.997 112 L CA -0.273 54.821 54.840 0.423 0.000 0.838 112 L CB 0.805 43.038 42.059 0.291 0.000 1.224 112 L HN 0.534 nan 8.230 nan 0.000 0.416 113 Y N 6.386 126.939 120.300 0.423 0.000 2.518 113 Y HA 0.514 5.063 4.550 -0.001 0.000 0.344 113 Y C 0.023 176.136 175.900 0.355 0.000 0.982 113 Y CA -0.462 57.885 58.100 0.412 0.000 1.234 113 Y CB 0.840 39.557 38.460 0.429 0.000 1.114 113 Y HN 0.519 nan 8.280 nan 0.000 0.515 114 I N 2.879 123.711 120.570 0.437 0.000 2.418 114 I HA 0.408 4.578 4.170 -0.001 0.000 0.287 114 I C -0.659 175.656 176.117 0.331 0.000 1.008 114 I CA -0.293 61.166 61.300 0.265 0.000 1.104 114 I CB 1.095 39.146 38.000 0.086 0.000 1.264 114 I HN 0.405 nan 8.210 nan 0.000 0.438 115 T N 6.735 121.451 114.554 0.271 0.000 2.780 115 T HA 0.308 4.657 4.350 -0.001 0.000 0.294 115 T C -0.327 174.463 174.700 0.150 0.000 0.949 115 T CA -0.400 61.848 62.100 0.247 0.000 1.074 115 T CB 0.604 69.598 68.868 0.210 0.000 0.910 115 T HN 0.447 nan 8.240 nan 0.000 0.501 116 K N 3.307 123.855 120.400 0.246 0.000 2.293 116 K HA 0.473 4.792 4.320 -0.001 0.000 0.267 116 K C -0.452 176.314 176.600 0.275 0.000 1.010 116 K CA -0.348 56.052 56.287 0.189 0.000 0.875 116 K CB 1.007 33.627 32.500 0.200 0.000 1.106 116 K HN 0.546 nan 8.250 nan 0.000 0.450 117 I N 3.258 123.874 120.570 0.077 0.000 2.331 117 I HA 0.128 4.297 4.170 -0.001 0.000 0.292 117 I C 0.389 176.621 176.117 0.191 0.000 0.998 117 I CA -0.586 60.764 61.300 0.084 0.000 1.267 117 I CB 0.920 38.705 38.000 -0.359 0.000 1.386 117 I HN 0.536 nan 8.210 nan 0.000 0.476 118 H N 6.420 125.556 119.070 0.111 0.000 2.680 118 H HA 0.253 4.808 4.556 -0.002 0.000 0.224 118 H C -0.592 174.803 175.328 0.113 0.000 1.866 118 H CA -0.013 56.102 56.048 0.112 0.000 1.302 118 H CB -0.142 29.712 29.762 0.153 0.000 1.709 118 H HN 0.494 nan 8.280 nan 0.000 0.537 119 H N 0.541 119.584 119.070 -0.046 0.000 3.094 119 H HA 0.302 4.857 4.556 -0.001 0.000 0.346 119 H C -1.619 173.534 175.328 -0.291 0.000 1.238 119 H CA -0.601 55.299 56.048 -0.247 0.000 1.209 119 H CB 1.928 31.360 29.762 -0.551 0.000 1.911 119 H HN 0.433 nan 8.280 nan 0.000 0.540 120 A N 5.134 127.533 122.820 -0.702 0.000 2.341 120 A HA 0.486 4.805 4.320 -0.001 0.000 0.326 120 A C -1.046 176.326 177.584 -0.353 0.000 1.402 120 A CA -0.436 51.391 52.037 -0.350 0.000 0.957 120 A CB -0.639 18.219 19.000 -0.236 0.000 1.151 120 A HN 0.350 nan 8.150 nan 0.000 0.533 121 F N 1.171 121.165 119.950 0.073 0.000 2.371 121 F HA 0.297 4.823 4.527 -0.001 0.000 0.329 121 F C 0.987 176.836 175.800 0.082 0.000 1.107 121 F CA -0.264 57.829 58.000 0.156 0.000 1.137 121 F CB 0.948 40.090 39.000 0.236 0.000 1.214 121 F HN 0.463 nan 8.300 nan 0.000 0.536 122 E N 1.463 121.825 120.200 0.270 0.000 2.376 122 E HA 0.421 4.770 4.350 -0.001 0.000 0.266 122 E C 0.233 176.900 176.600 0.112 0.000 1.009 122 E CA 0.028 56.522 56.400 0.157 0.000 0.902 122 E CB 0.872 30.644 29.700 0.120 0.000 0.972 122 E HN 0.816 nan 8.360 nan 0.000 0.439 123 G N 1.469 110.287 108.800 0.030 0.000 2.623 123 G HA2 0.350 4.309 3.960 -0.001 0.000 0.290 123 G HA3 0.350 4.309 3.960 -0.001 0.000 0.290 123 G C -0.711 174.089 174.900 -0.167 0.000 1.437 123 G CA -0.623 44.411 45.100 -0.110 0.000 0.798 123 G HN 0.424 nan 8.290 nan 0.000 0.488 124 D N -2.011 118.245 120.400 -0.240 0.000 2.510 124 D HA 0.215 4.854 4.640 -0.001 0.000 0.234 124 D C 0.506 176.692 176.300 -0.191 0.000 1.178 124 D CA 0.175 54.098 54.000 -0.128 0.000 0.816 124 D CB 0.946 41.726 40.800 -0.033 0.000 1.143 124 D HN 0.353 nan 8.370 nan 0.000 0.526 125 T N 0.299 114.608 114.554 -0.409 0.000 2.824 125 T HA 0.589 4.938 4.350 -0.001 0.000 0.282 125 T C -1.150 173.301 174.700 -0.416 0.000 0.993 125 T CA -0.443 61.513 62.100 -0.240 0.000 0.967 125 T CB 1.210 70.011 68.868 -0.111 0.000 0.960 125 T HN -0.077 nan 8.240 nan 0.000 0.441 126 F N 1.442 121.456 119.950 0.108 0.000 2.563 126 F HA 0.596 5.122 4.527 -0.002 0.000 0.316 126 F C -0.287 175.633 175.800 0.200 0.000 1.076 126 F CA -1.407 56.678 58.000 0.143 0.000 0.921 126 F CB 1.344 40.400 39.000 0.093 0.000 1.209 126 F HN 0.491 nan 8.300 nan 0.000 0.462 127 F N 5.869 125.971 119.950 0.253 0.000 2.438 127 F HA 0.436 4.962 4.527 -0.002 0.000 0.356 127 F C -2.043 173.835 175.800 0.130 0.000 1.099 127 F CA -2.764 55.320 58.000 0.139 0.000 1.185 127 F CB 0.433 39.440 39.000 0.011 0.000 1.115 127 F HN 0.167 nan 8.300 nan 0.000 0.526 128 P HA -0.025 nan 4.420 nan 0.000 0.269 128 P C -0.773 176.338 177.300 -0.316 0.000 1.215 128 P CA -0.043 62.869 63.100 -0.313 0.000 0.780 128 P CB 0.496 32.025 31.700 -0.286 0.000 0.898 129 E N 1.840 121.947 120.200 -0.156 0.000 2.415 129 E HA 0.123 4.472 4.350 -0.001 0.000 0.262 129 E C 0.104 176.606 176.600 -0.163 0.000 1.038 129 E CA 0.616 56.944 56.400 -0.119 0.000 0.921 129 E CB 0.252 29.895 29.700 -0.095 0.000 0.950 129 E HN 0.460 nan 8.360 nan 0.000 0.438 130 M N 1.728 121.231 119.600 -0.162 0.000 2.327 130 M HA 0.136 4.615 4.480 -0.001 0.000 0.298 130 M C -0.695 175.472 176.300 -0.221 0.000 1.065 130 M CA -0.963 54.202 55.300 -0.225 0.000 0.916 130 M CB 2.191 34.599 32.600 -0.321 0.000 1.630 130 M HN 0.238 nan 8.290 nan 0.000 0.442 131 D N 3.481 123.771 120.400 -0.183 0.000 2.336 131 D HA 0.188 4.827 4.640 -0.001 0.000 0.249 131 D C 0.350 176.540 176.300 -0.183 0.000 1.213 131 D CA -0.007 53.916 54.000 -0.128 0.000 0.870 131 D CB 0.897 41.667 40.800 -0.050 0.000 1.076 131 D HN 0.449 nan 8.370 nan 0.000 0.483 132 M N 2.092 121.577 119.600 -0.191 0.000 2.495 132 M HA 0.039 4.518 4.480 -0.001 0.000 0.237 132 M C 0.353 176.728 176.300 0.125 0.000 1.131 132 M CA 0.105 55.280 55.300 -0.210 0.000 1.032 132 M CB -1.001 31.426 32.600 -0.289 0.000 1.513 132 M HN 0.192 nan 8.290 nan 0.000 0.488 133 T N 3.038 117.661 114.554 0.115 0.000 2.905 133 T HA 0.006 4.355 4.350 -0.001 0.000 0.299 133 T C 0.994 175.844 174.700 0.249 0.000 1.024 133 T CA 0.220 62.406 62.100 0.142 0.000 1.151 133 T CB 0.010 68.927 68.868 0.081 0.000 0.987 133 T HN 0.412 nan 8.240 nan 0.000 0.535 134 N N 0.245 119.045 118.700 0.166 0.000 2.776 134 N HA -0.141 4.598 4.740 -0.001 0.000 0.250 134 N C -1.192 174.329 175.510 0.018 0.000 1.112 134 N CA 0.847 53.942 53.050 0.076 0.000 0.733 134 N CB -1.116 37.370 38.487 -0.001 0.000 1.097 134 N HN 0.690 nan 8.380 nan 0.000 0.558 135 W N 1.243 122.552 121.300 0.016 0.000 2.736 135 W HA 0.505 5.164 4.660 -0.002 0.000 0.335 135 W C 0.379 176.961 176.519 0.106 0.000 1.059 135 W CA -0.459 56.917 57.345 0.051 0.000 1.226 135 W CB 1.144 30.610 29.460 0.010 0.000 1.416 135 W HN -0.253 nan 8.180 nan 0.000 0.505 136 K N 1.790 122.393 120.400 0.338 0.000 2.345 136 K HA 0.229 4.548 4.320 -0.001 0.000 0.255 136 K C -0.660 176.135 176.600 0.325 0.000 0.934 136 K CA -1.111 55.341 56.287 0.276 0.000 0.801 136 K CB 2.612 35.195 32.500 0.138 0.000 1.137 136 K HN 0.485 nan 8.250 nan 0.000 0.424 137 E N 2.399 122.769 120.200 0.282 0.000 2.299 137 E HA 0.018 4.367 4.350 -0.001 0.000 0.272 137 E C 0.499 177.111 176.600 0.020 0.000 1.043 137 E CA -0.193 56.216 56.400 0.015 0.000 0.895 137 E CB 0.685 30.348 29.700 -0.062 0.000 1.011 137 E HN 0.480 nan 8.360 nan 0.000 0.432 138 V N 2.757 122.678 119.914 0.012 0.000 3.605 138 V HA 0.406 4.525 4.120 -0.001 0.000 0.284 138 V C -0.155 176.027 176.094 0.147 0.000 1.386 138 V CA -0.250 62.091 62.300 0.070 0.000 1.053 138 V CB -0.203 31.665 31.823 0.075 0.000 0.857 138 V HN 0.499 nan 8.190 nan 0.000 0.436 139 F N -0.139 119.764 119.950 -0.079 0.000 2.635 139 F HA 0.775 5.302 4.527 -0.000 0.000 0.314 139 F C -1.492 174.251 175.800 -0.096 0.000 1.119 139 F CA -0.783 57.187 58.000 -0.050 0.000 1.000 139 F CB 2.119 41.119 39.000 0.001 0.000 1.278 139 F HN -0.114 nan 8.300 nan 0.000 0.446 140 V N 5.438 124.856 119.914 -0.827 0.000 2.817 140 V HA 0.647 4.767 4.120 -0.001 0.000 0.303 140 V C -1.826 173.807 176.094 -0.768 0.000 1.151 140 V CA -0.022 61.872 62.300 -0.675 0.000 0.929 140 V CB 1.959 33.517 31.823 -0.441 0.000 1.030 140 V HN 0.942 nan 8.190 nan 0.000 0.427 141 E N 4.314 124.242 120.200 -0.453 0.000 2.363 141 E HA 0.369 4.718 4.350 -0.001 0.000 0.281 141 E C -1.427 175.082 176.600 -0.151 0.000 0.953 141 E CA -0.838 55.419 56.400 -0.239 0.000 0.778 141 E CB 2.156 31.766 29.700 -0.150 0.000 1.220 141 E HN 0.740 nan 8.360 nan 0.000 0.431 142 K N 1.700 121.944 120.400 -0.260 0.000 2.401 142 K HA 0.266 4.585 4.320 -0.001 0.000 0.278 142 K C 0.151 176.355 176.600 -0.661 0.000 1.018 142 K CA 0.251 56.107 56.287 -0.719 0.000 0.981 142 K CB 0.627 32.747 32.500 -0.633 0.000 0.933 142 K HN 0.592 nan 8.250 nan 0.000 0.477 143 G N 3.001 111.105 108.800 -1.160 0.000 2.599 143 G HA2 0.135 4.094 3.960 -0.001 0.000 0.264 143 G HA3 0.135 4.094 3.960 -0.001 0.000 0.264 143 G C -0.511 173.888 174.900 -0.835 0.000 1.200 143 G CA -0.764 43.574 45.100 -1.271 0.000 0.896 143 G HN 0.630 nan 8.290 nan 0.000 0.536 144 L N 0.986 121.997 121.223 -0.353 0.000 2.433 144 L HA 0.218 4.557 4.340 -0.001 0.000 0.275 144 L C -0.049 176.785 176.870 -0.060 0.000 1.128 144 L CA 0.106 54.870 54.840 -0.127 0.000 0.875 144 L CB 0.374 42.459 42.059 0.044 0.000 1.171 144 L HN 0.359 nan 8.230 nan 0.000 0.463 145 T N 4.079 118.565 114.554 -0.113 0.000 2.756 145 T HA 0.450 4.799 4.350 -0.001 0.000 0.290 145 T C -0.549 174.135 174.700 -0.027 0.000 0.985 145 T CA -0.626 61.455 62.100 -0.033 0.000 0.955 145 T CB 1.197 70.014 68.868 -0.085 0.000 0.930 145 T HN 0.730 nan 8.240 nan 0.000 0.451 146 D N 1.282 121.680 120.400 -0.003 0.000 2.921 146 D HA 0.227 4.866 4.640 -0.001 0.000 0.329 146 D C 0.722 177.008 176.300 -0.023 0.000 1.293 146 D CA -0.789 53.203 54.000 -0.013 0.000 0.964 146 D CB 0.363 41.162 40.800 -0.000 0.000 1.435 146 D HN 0.262 nan 8.370 nan 0.000 0.548 147 E N -0.845 119.343 120.200 -0.021 0.000 2.204 147 E HA -0.097 4.253 4.350 -0.001 0.000 0.195 147 E C 1.180 177.766 176.600 -0.024 0.000 0.990 147 E CA 0.884 57.268 56.400 -0.027 0.000 0.821 147 E CB 0.128 29.817 29.700 -0.018 0.000 0.750 147 E HN 0.221 nan 8.360 nan 0.000 0.477 148 K N 0.111 120.509 120.400 -0.004 0.000 2.379 148 K HA 0.102 4.421 4.320 -0.001 0.000 0.194 148 K C 0.093 176.703 176.600 0.018 0.000 1.031 148 K CA 0.270 56.562 56.287 0.009 0.000 1.037 148 K CB 0.477 32.992 32.500 0.025 0.000 0.824 148 K HN 0.062 nan 8.250 nan 0.000 0.516 149 N N 1.803 120.511 118.700 0.014 0.000 2.690 149 N HA 0.123 4.862 4.740 -0.001 0.000 0.255 149 N C -2.509 172.982 175.510 -0.031 0.000 1.195 149 N CA -0.944 52.130 53.050 0.040 0.000 0.790 149 N CB 1.909 40.483 38.487 0.145 0.000 1.216 149 N HN -0.087 nan 8.380 nan 0.000 0.528 150 P HA 0.091 nan 4.420 nan 0.000 0.255 150 P C -0.757 176.175 177.300 -0.614 0.000 1.301 150 P CA 0.374 63.217 63.100 -0.428 0.000 0.817 150 P CB -0.027 31.337 31.700 -0.560 0.000 1.259 151 Y N -1.313 119.010 120.300 0.038 0.000 2.598 151 Y HA 0.461 5.009 4.550 -0.002 0.000 0.340 151 Y C 0.962 176.943 175.900 0.135 0.000 1.038 151 Y CA -1.005 57.123 58.100 0.047 0.000 1.100 151 Y CB 0.625 39.091 38.460 0.009 0.000 1.281 151 Y HN -0.425 nan 8.280 nan 0.000 0.488 152 T N 2.879 117.590 114.554 0.262 0.000 2.771 152 T HA 0.474 4.823 4.350 -0.001 0.000 0.291 152 T C -1.282 173.490 174.700 0.120 0.000 0.954 152 T CA -0.399 61.737 62.100 0.060 0.000 1.045 152 T CB -0.467 68.394 68.868 -0.013 0.000 0.917 152 T HN 0.547 nan 8.240 nan 0.000 0.484 153 Y N 0.739 120.845 120.300 -0.323 0.000 2.581 153 Y HA 0.712 5.261 4.550 -0.001 0.000 0.337 153 Y C -2.090 173.473 175.900 -0.563 0.000 1.108 153 Y CA -1.820 56.126 58.100 -0.257 0.000 1.033 153 Y CB 1.151 39.465 38.460 -0.245 0.000 1.318 153 Y HN 0.459 nan 8.280 nan 0.000 0.459 154 Y N 0.950 121.122 120.300 -0.213 0.000 2.477 154 Y HA 0.499 5.049 4.550 -0.001 0.000 0.347 154 Y C -1.197 174.539 175.900 -0.274 0.000 0.981 154 Y CA -1.486 56.398 58.100 -0.359 0.000 1.033 154 Y CB 1.766 40.098 38.460 -0.213 0.000 1.245 154 Y HN 0.617 nan 8.280 nan 0.000 0.455 155 Y N 3.111 123.389 120.300 -0.037 0.000 2.336 155 Y HA 0.332 4.881 4.550 -0.001 0.000 0.335 155 Y C 0.298 176.175 175.900 -0.038 0.000 1.046 155 Y CA -0.185 57.910 58.100 -0.008 0.000 1.198 155 Y CB 0.503 38.880 38.460 -0.138 0.000 1.182 155 Y HN 0.479 nan 8.280 nan 0.000 0.502 156 H N 2.170 121.421 119.070 0.301 0.000 2.572 156 H HA 0.591 5.146 4.556 -0.002 0.000 0.359 156 H C -1.166 174.234 175.328 0.121 0.000 1.134 156 H CA -0.905 55.213 56.048 0.116 0.000 1.187 156 H CB 2.382 32.151 29.762 0.012 0.000 1.597 156 H HN 0.353 nan 8.280 nan 0.000 0.524 157 V N 3.789 123.737 119.914 0.058 0.000 2.577 157 V HA 0.243 4.362 4.120 -0.001 0.000 0.303 157 V C -1.122 174.854 176.094 -0.195 0.000 1.042 157 V CA -0.790 61.490 62.300 -0.033 0.000 0.872 157 V CB 1.213 33.011 31.823 -0.041 0.000 0.998 157 V HN 0.596 nan 8.190 nan 0.000 0.423 158 Y N 1.845 122.242 120.300 0.162 0.000 2.468 158 Y HA 0.646 5.195 4.550 -0.002 0.000 0.342 158 Y C 0.344 176.426 175.900 0.304 0.000 1.021 158 Y CA -0.784 57.481 58.100 0.275 0.000 1.079 158 Y CB 1.952 40.631 38.460 0.365 0.000 1.226 158 Y HN 0.554 nan 8.280 nan 0.000 0.460 159 E N 1.730 122.148 120.200 0.363 0.000 2.222 159 E HA 0.264 4.613 4.350 -0.001 0.000 0.267 159 E C -1.160 175.269 176.600 -0.286 0.000 0.884 159 E CA -1.223 55.206 56.400 0.047 0.000 0.764 159 E CB 2.279 31.974 29.700 -0.009 0.000 1.169 159 E HN 0.388 nan 8.360 nan 0.000 0.413 160 K N 2.409 122.263 120.400 -0.910 0.000 2.368 160 K HA -0.001 4.318 4.320 -0.001 0.000 0.282 160 K C 0.708 176.985 176.600 -0.538 0.000 1.035 160 K CA 0.031 55.566 56.287 -1.252 0.000 0.973 160 K CB 0.658 32.376 32.500 -1.304 0.000 0.957 160 K HN 0.454 nan 8.250 nan 0.000 0.474 161 Q N 1.803 121.366 119.800 -0.394 0.000 2.107 161 Q HA -0.005 4.334 4.340 -0.001 0.000 0.195 161 Q C 0.352 176.247 176.000 -0.176 0.000 0.964 161 Q CA 1.237 56.920 55.803 -0.200 0.000 0.833 161 Q CB 0.170 28.843 28.738 -0.110 0.000 0.910 161 Q HN 0.545 nan 8.270 nan 0.000 0.465 162 Q N 0.000 119.694 119.800 -0.176 0.000 2.315 162 Q HA 0.000 4.339 4.340 -0.001 0.000 0.214 162 Q CA 0.000 55.729 55.803 -0.124 0.000 1.022 162 Q CB 0.000 28.694 28.738 -0.074 0.000 1.108 162 Q HN 0.000 nan 8.270 nan 0.000 0.481