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 1lr5_1_A DATA FIRST_RESID 1 DATA SEQUENCE ScVRDNSLVR DISQMPQSSY GIEGLSHITV AGALNHGMKE VEVWLQTISP DATA SEQUENCE GQRTPIHRHS CEEVFTVLKG KGTLLMGSSS LKYPGQPQEI PFFQNTTFSI DATA SEQUENCE PVNDPHQVWN SDEHEDLQVL VIISRPPAKI FLYDDWSMPH TAAVLKFPFV DATA SEQUENCE WDEDcFEAAK 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.635 174.600 0.058 0.000 1.055 1 S CA 0.000 58.225 58.200 0.042 0.000 1.107 1 S CB 0.000 63.217 63.200 0.028 0.000 0.593 2 c N 3.625 122.249 118.600 0.040 0.000 2.566 2 c HA 0.713 5.284 4.570 0.000 0.000 0.393 2 c C -0.033 174.074 174.090 0.029 0.000 1.309 2 c CA 0.100 56.451 56.329 0.037 0.000 1.801 2 c CB -1.224 41.297 42.510 0.018 0.000 2.493 2 c HN 0.677 nan 8.230 nan 0.000 0.575 3 V N 9.103 129.037 119.914 0.034 0.000 2.334 3 V HA 0.470 4.590 4.120 0.000 0.000 0.281 3 V C 0.310 176.391 176.094 -0.022 0.000 1.016 3 V CA -0.249 62.065 62.300 0.023 0.000 0.832 3 V CB 0.751 32.604 31.823 0.049 0.000 0.999 3 V HN 0.858 nan 8.190 nan 0.000 0.439 4 R N 2.893 123.377 120.500 -0.026 0.000 2.540 4 R HA 0.608 4.948 4.340 0.000 0.000 0.287 4 R C -1.134 175.169 176.300 0.004 0.000 0.980 4 R CA -0.774 55.289 56.100 -0.061 0.000 0.966 4 R CB 1.900 32.178 30.300 -0.036 0.000 1.106 4 R HN 0.596 nan 8.270 nan 0.000 0.480 5 D N 1.070 121.500 120.400 0.051 0.000 2.602 5 D HA 0.150 4.791 4.640 0.000 0.000 0.245 5 D C -0.399 176.002 176.300 0.169 0.000 1.325 5 D CA -0.433 53.653 54.000 0.144 0.000 0.952 5 D CB 1.035 41.963 40.800 0.213 0.000 1.317 5 D HN 0.350 nan 8.370 nan 0.000 0.577 6 N N 1.133 119.890 118.700 0.094 0.000 2.383 6 N HA 0.020 4.760 4.740 0.000 0.000 0.192 6 N C -0.001 175.544 175.510 0.059 0.000 1.141 6 N CA 0.035 53.131 53.050 0.076 0.000 0.851 6 N CB 0.399 38.914 38.487 0.047 0.000 0.976 6 N HN 0.205 nan 8.380 nan 0.000 0.465 7 S N 1.055 116.790 115.700 0.059 0.000 2.576 7 S HA 0.080 4.550 4.470 0.000 0.000 0.276 7 S C 1.400 176.010 174.600 0.016 0.000 1.339 7 S CA -0.555 57.665 58.200 0.033 0.000 1.039 7 S CB 1.354 64.572 63.200 0.030 0.000 0.902 7 S HN 0.103 nan 8.310 nan 0.000 0.516 8 L N 4.506 125.732 121.223 0.004 0.000 1.988 8 L HA 0.138 4.478 4.340 0.000 0.000 0.207 8 L C 0.405 177.261 176.870 -0.024 0.000 1.071 8 L CA 1.892 56.726 54.840 -0.009 0.000 0.744 8 L CB -0.311 41.744 42.059 -0.006 0.000 0.893 8 L HN 0.482 nan 8.230 nan 0.000 0.433 9 V N 1.941 121.845 119.914 -0.018 0.000 2.370 9 V HA 0.431 4.552 4.120 0.000 0.000 0.279 9 V C -0.102 175.980 176.094 -0.021 0.000 1.029 9 V CA -0.537 61.749 62.300 -0.024 0.000 0.870 9 V CB 1.171 32.983 31.823 -0.018 0.000 0.984 9 V HN 0.279 nan 8.190 nan 0.000 0.451 10 R N 2.378 122.858 120.500 -0.034 0.000 2.621 10 R HA 0.407 4.747 4.340 0.000 0.000 0.292 10 R C -1.189 175.097 176.300 -0.023 0.000 0.969 10 R CA -0.912 55.174 56.100 -0.023 0.000 0.887 10 R CB 2.171 32.449 30.300 -0.036 0.000 1.180 10 R HN 0.646 nan 8.270 nan 0.000 0.450 11 D N 3.207 123.603 120.400 -0.007 0.000 2.336 11 D HA 0.092 4.732 4.640 0.000 0.000 0.249 11 D C 1.059 177.357 176.300 -0.003 0.000 1.213 11 D CA -0.091 53.906 54.000 -0.006 0.000 0.870 11 D CB 0.831 41.631 40.800 0.001 0.000 1.076 11 D HN 0.511 nan 8.370 nan 0.000 0.483 12 I N 2.452 123.015 120.570 -0.012 0.000 2.286 12 I HA -0.286 3.885 4.170 0.000 0.000 0.248 12 I C 2.301 178.418 176.117 0.001 0.000 1.115 12 I CA 1.063 62.358 61.300 -0.010 0.000 1.392 12 I CB -0.186 37.800 38.000 -0.024 0.000 1.065 12 I HN 0.415 nan 8.210 nan 0.000 0.418 13 S N 0.177 115.877 115.700 0.000 0.000 2.500 13 S HA -0.151 4.319 4.470 0.000 0.000 0.239 13 S C 1.663 176.269 174.600 0.010 0.000 0.989 13 S CA 0.779 58.982 58.200 0.004 0.000 0.951 13 S CB -0.095 63.106 63.200 0.002 0.000 0.759 13 S HN 0.425 nan 8.310 nan 0.000 0.523 14 Q N 0.233 120.042 119.800 0.015 0.000 2.247 14 Q HA 0.416 4.756 4.340 0.000 0.000 0.211 14 Q C -0.226 175.795 176.000 0.034 0.000 0.861 14 Q CA 0.125 55.941 55.803 0.021 0.000 0.949 14 Q CB 0.082 28.831 28.738 0.020 0.000 1.115 14 Q HN 0.639 nan 8.270 nan 0.000 0.507 15 M N 3.326 122.951 119.600 0.042 0.000 2.146 15 M HA 0.250 4.730 4.480 0.000 0.000 0.357 15 M C -2.113 174.222 176.300 0.059 0.000 1.261 15 M CA -1.625 53.715 55.300 0.068 0.000 1.106 15 M CB 0.985 33.636 32.600 0.085 0.000 1.612 15 M HN -0.225 nan 8.290 nan 0.000 0.470 16 P HA -0.009 nan 4.420 nan 0.000 0.271 16 P C -1.520 175.817 177.300 0.062 0.000 1.220 16 P CA -0.057 63.074 63.100 0.052 0.000 0.768 16 P CB 0.524 32.255 31.700 0.051 0.000 0.848 17 Q N 1.917 121.729 119.800 0.021 0.000 2.257 17 Q HA 0.642 4.982 4.340 0.000 0.000 0.262 17 Q C -1.170 174.775 176.000 -0.090 0.000 0.997 17 Q CA -0.693 55.116 55.803 0.009 0.000 0.873 17 Q CB 1.634 30.375 28.738 0.006 0.000 1.312 17 Q HN 0.396 nan 8.270 nan 0.000 0.450 18 S N 0.372 115.967 115.700 -0.176 0.000 2.588 18 S HA 0.276 4.746 4.470 0.000 0.000 0.269 18 S C -0.007 174.409 174.600 -0.306 0.000 1.157 18 S CA 0.007 57.961 58.200 -0.411 0.000 0.824 18 S CB 1.405 64.059 63.200 -0.911 0.000 1.126 18 S HN 0.816 nan 8.310 nan 0.000 0.464 19 S N 1.368 116.944 115.700 -0.208 0.000 2.496 19 S HA 0.111 4.581 4.470 0.000 0.000 0.224 19 S C 0.539 175.167 174.600 0.046 0.000 0.996 19 S CA 0.701 58.889 58.200 -0.020 0.000 0.927 19 S CB -0.932 62.271 63.200 0.005 0.000 0.774 19 S HN 1.040 nan 8.310 nan 0.000 0.524 20 Y N 1.441 121.758 120.300 0.028 0.000 3.978 20 Y HA -0.233 4.317 4.550 0.000 0.000 0.219 20 Y C 1.562 177.417 175.900 -0.075 0.000 1.153 20 Y CA 0.635 58.715 58.100 -0.034 0.000 1.718 20 Y CB -1.988 36.434 38.460 -0.064 0.000 1.541 20 Y HN 0.619 nan 8.280 nan 0.000 0.640 21 G N -0.705 108.110 108.800 0.026 0.000 2.217 21 G HA2 -0.327 3.633 3.960 0.000 0.000 0.246 21 G HA3 -0.327 3.633 3.960 0.000 0.000 0.246 21 G C 0.126 175.032 174.900 0.011 0.000 0.990 21 G CA -0.039 45.060 45.100 -0.002 0.000 0.627 21 G HN 0.449 nan 8.290 nan 0.000 0.522 22 I N 2.731 123.332 120.570 0.051 0.000 2.294 22 I HA 0.230 4.400 4.170 0.000 0.000 0.295 22 I C 0.241 176.409 176.117 0.084 0.000 1.098 22 I CA -0.662 60.684 61.300 0.076 0.000 1.277 22 I CB 0.718 38.797 38.000 0.132 0.000 1.434 22 I HN 0.040 nan 8.210 nan 0.000 0.498 23 E N 5.342 125.581 120.200 0.065 0.000 2.465 23 E HA 0.056 4.406 4.350 0.000 0.000 0.260 23 E C 1.203 177.856 176.600 0.089 0.000 0.980 23 E CA 0.736 57.174 56.400 0.063 0.000 0.927 23 E CB 0.719 30.448 29.700 0.049 0.000 0.934 23 E HN 0.936 nan 8.360 nan 0.000 0.459 24 G N 2.053 110.903 108.800 0.083 0.000 2.179 24 G HA2 -0.298 3.662 3.960 0.000 0.000 0.260 24 G HA3 -0.298 3.662 3.960 0.000 0.000 0.260 24 G C 0.006 174.979 174.900 0.121 0.000 0.977 24 G CA 0.466 45.626 45.100 0.100 0.000 0.641 24 G HN 0.416 nan 8.290 nan 0.000 0.533 25 L N 1.005 122.306 121.223 0.130 0.000 2.360 25 L HA 0.869 5.209 4.340 0.000 0.000 0.271 25 L C 0.121 177.070 176.870 0.132 0.000 1.057 25 L CA -0.172 54.765 54.840 0.162 0.000 0.803 25 L CB 2.182 44.373 42.059 0.220 0.000 1.207 25 L HN 0.262 nan 8.230 nan 0.000 0.445 26 S N 3.241 119.023 115.700 0.138 0.000 2.779 26 S HA 0.403 4.873 4.470 0.000 0.000 0.293 26 S C -1.421 173.262 174.600 0.139 0.000 1.150 26 S CA -0.561 57.700 58.200 0.102 0.000 1.057 26 S CB -0.017 63.220 63.200 0.062 0.000 1.021 26 S HN 0.807 nan 8.310 nan 0.000 0.485 27 H N 5.239 124.347 119.070 0.063 0.000 2.495 27 H HA 0.622 5.178 4.556 0.000 0.000 0.348 27 H C -1.264 174.095 175.328 0.052 0.000 1.113 27 H CA -0.547 55.522 56.048 0.035 0.000 1.195 27 H CB 1.162 30.993 29.762 0.116 0.000 1.521 27 H HN 0.591 nan 8.280 nan 0.000 0.509 28 I N 3.520 123.794 120.570 -0.493 0.000 2.499 28 I HA 0.066 4.236 4.170 0.000 0.000 0.288 28 I C -0.026 175.829 176.117 -0.438 0.000 1.048 28 I CA -0.624 60.528 61.300 -0.247 0.000 1.062 28 I CB 2.263 40.203 38.000 -0.100 0.000 1.238 28 I HN 0.490 nan 8.210 nan 0.000 0.426 29 T N 5.543 120.069 114.554 -0.047 0.000 2.782 29 T HA 0.130 4.481 4.350 0.000 0.000 0.298 29 T C 1.277 176.102 174.700 0.207 0.000 0.944 29 T CA -0.260 61.939 62.100 0.164 0.000 1.001 29 T CB 0.934 70.001 68.868 0.333 0.000 0.932 29 T HN 0.333 nan 8.240 nan 0.000 0.524 30 V N 2.429 122.396 119.914 0.089 0.000 2.379 30 V HA 0.135 4.255 4.120 0.000 0.000 0.245 30 V C 1.247 177.278 176.094 -0.105 0.000 1.044 30 V CA 1.350 63.647 62.300 -0.006 0.000 1.036 30 V CB -0.300 31.487 31.823 -0.061 0.000 0.664 30 V HN 0.955 nan 8.190 nan 0.000 0.453 31 A N -0.800 122.009 122.820 -0.018 0.000 2.550 31 A HA 0.707 5.027 4.320 0.000 0.000 0.282 31 A C -0.253 177.437 177.584 0.177 0.000 1.071 31 A CA 0.262 52.249 52.037 -0.084 0.000 0.838 31 A CB 0.796 19.709 19.000 -0.145 0.000 1.361 31 A HN 0.407 nan 8.150 nan 0.000 0.408 32 G N -0.257 108.839 108.800 0.494 0.000 2.730 32 G HA2 0.719 4.679 3.960 0.000 0.000 0.289 32 G HA3 0.719 4.679 3.960 0.000 0.000 0.289 32 G C 0.775 175.809 174.900 0.223 0.000 1.341 32 G CA 0.213 45.492 45.100 0.297 0.000 0.932 32 G HN 1.384 nan 8.290 nan 0.000 0.481 33 A N -0.448 122.480 122.820 0.179 0.000 1.828 33 A HA 0.047 4.367 4.320 0.000 0.000 0.215 33 A C 2.312 179.967 177.584 0.119 0.000 1.203 33 A CA 1.545 53.668 52.037 0.143 0.000 0.614 33 A CB -0.856 18.241 19.000 0.161 0.000 0.844 33 A HN 0.511 nan 8.150 nan 0.000 0.445 34 L N -0.333 120.968 121.223 0.130 0.000 2.156 34 L HA -0.123 4.217 4.340 0.000 0.000 0.208 34 L C 2.203 179.069 176.870 -0.006 0.000 1.095 34 L CA 0.939 55.827 54.840 0.079 0.000 0.770 34 L CB -0.499 41.629 42.059 0.114 0.000 0.914 34 L HN 0.452 nan 8.230 nan 0.000 0.439 35 N N -0.603 118.047 118.700 -0.082 0.000 2.333 35 N HA -0.084 4.656 4.740 0.000 0.000 0.178 35 N C 0.910 176.105 175.510 -0.525 0.000 1.018 35 N CA 1.102 53.936 53.050 -0.361 0.000 0.882 35 N CB 0.167 38.303 38.487 -0.584 0.000 0.984 35 N HN 0.528 nan 8.380 nan 0.000 0.434 36 H N -2.101 117.011 119.070 0.069 0.000 3.398 36 H HA 0.313 4.870 4.556 0.000 0.000 0.260 36 H C 0.954 176.305 175.328 0.040 0.000 1.189 36 H CA 0.361 56.438 56.048 0.048 0.000 1.145 36 H CB 1.047 30.834 29.762 0.041 0.000 1.599 36 H HN 0.154 nan 8.280 nan 0.000 0.615 37 G N 1.061 109.931 108.800 0.116 0.000 2.143 37 G HA2 -0.292 3.668 3.960 0.000 0.000 0.249 37 G HA3 -0.292 3.668 3.960 0.000 0.000 0.249 37 G C 0.258 175.207 174.900 0.082 0.000 0.981 37 G CA 0.020 45.172 45.100 0.085 0.000 0.665 37 G HN 0.059 nan 8.290 nan 0.000 0.528 38 M N -0.474 119.186 119.600 0.100 0.000 2.250 38 M HA 0.279 4.759 4.480 0.000 0.000 0.325 38 M C 1.408 177.741 176.300 0.054 0.000 1.084 38 M CA 0.864 56.203 55.300 0.066 0.000 1.161 38 M CB 0.487 33.124 32.600 0.061 0.000 1.481 38 M HN 0.240 nan 8.290 nan 0.000 0.449 39 K N 0.711 121.129 120.400 0.031 0.000 2.474 39 K HA 0.141 4.461 4.320 0.000 0.000 0.204 39 K C 0.836 177.442 176.600 0.011 0.000 1.220 39 K CA 0.265 56.568 56.287 0.027 0.000 0.966 39 K CB 0.996 33.509 32.500 0.021 0.000 1.049 39 K HN 0.634 nan 8.250 nan 0.000 0.554 40 E N 0.431 120.628 120.200 -0.006 0.000 2.441 40 E HA 0.047 4.397 4.350 0.000 0.000 0.212 40 E C 0.022 176.593 176.600 -0.048 0.000 0.840 40 E CA 0.054 56.440 56.400 -0.023 0.000 1.143 40 E CB 1.507 31.192 29.700 -0.024 0.000 1.153 40 E HN 0.007 nan 8.360 nan 0.000 0.539 41 V N -0.666 119.213 119.914 -0.059 0.000 3.007 41 V HA 0.639 4.759 4.120 0.000 0.000 0.311 41 V C -1.090 174.936 176.094 -0.113 0.000 1.120 41 V CA -1.010 61.226 62.300 -0.106 0.000 0.980 41 V CB 2.269 34.020 31.823 -0.120 0.000 1.033 41 V HN 0.116 nan 8.190 nan 0.000 0.429 42 E N 1.573 121.653 120.200 -0.200 0.000 2.308 42 E HA 0.736 5.086 4.350 0.000 0.000 0.275 42 E C -2.166 174.175 176.600 -0.432 0.000 0.890 42 E CA -0.728 55.549 56.400 -0.206 0.000 0.754 42 E CB 2.707 32.346 29.700 -0.102 0.000 1.207 42 E HN 0.726 nan 8.360 nan 0.000 0.426 43 V N 4.101 123.824 119.914 -0.319 0.000 2.540 43 V HA 0.522 4.643 4.120 0.000 0.000 0.302 43 V C -0.793 175.184 176.094 -0.195 0.000 1.035 43 V CA -0.700 61.390 62.300 -0.350 0.000 0.873 43 V CB 1.096 32.802 31.823 -0.196 0.000 0.992 43 V HN 0.601 nan 8.190 nan 0.000 0.428 44 W N 4.243 125.396 121.300 -0.245 0.000 2.719 44 W HA 0.755 5.415 4.660 0.000 0.000 0.352 44 W C -0.770 175.553 176.519 -0.326 0.000 1.085 44 W CA -1.500 55.629 57.345 -0.361 0.000 1.187 44 W CB 1.834 31.039 29.460 -0.424 0.000 1.417 44 W HN 0.384 nan 8.180 nan 0.000 0.557 45 L N 2.245 123.385 121.223 -0.138 0.000 2.349 45 L HA 0.467 4.807 4.340 0.000 0.000 0.278 45 L C -0.638 176.150 176.870 -0.138 0.000 0.996 45 L CA -0.310 54.467 54.840 -0.105 0.000 0.825 45 L CB 1.232 43.235 42.059 -0.094 0.000 1.243 45 L HN 0.433 nan 8.230 nan 0.000 0.412 46 Q N 2.929 122.717 119.800 -0.020 0.000 2.372 46 Q HA 0.636 4.976 4.340 0.000 0.000 0.273 46 Q C -1.129 174.929 176.000 0.095 0.000 1.078 46 Q CA -0.819 55.006 55.803 0.037 0.000 0.806 46 Q CB 2.618 31.432 28.738 0.127 0.000 1.332 46 Q HN 0.585 nan 8.270 nan 0.000 0.435 47 T N 2.211 116.826 114.554 0.102 0.000 2.829 47 T HA 0.610 4.961 4.350 0.000 0.000 0.280 47 T C -0.594 174.193 174.700 0.145 0.000 0.999 47 T CA -0.405 61.764 62.100 0.114 0.000 0.983 47 T CB 0.584 69.499 68.868 0.079 0.000 0.968 47 T HN 0.339 nan 8.240 nan 0.000 0.446 48 I N 2.923 123.592 120.570 0.166 0.000 2.436 48 I HA 0.328 4.498 4.170 0.000 0.000 0.289 48 I C 0.741 176.947 176.117 0.149 0.000 1.010 48 I CA -0.810 60.599 61.300 0.182 0.000 1.098 48 I CB 1.960 40.104 38.000 0.239 0.000 1.266 48 I HN 0.656 nan 8.210 nan 0.000 0.434 49 S N 5.810 121.588 115.700 0.130 0.000 2.593 49 S HA 0.366 4.836 4.470 0.000 0.000 0.269 49 S C -2.550 172.117 174.600 0.112 0.000 1.334 49 S CA -1.193 57.068 58.200 0.103 0.000 1.015 49 S CB 0.298 63.550 63.200 0.086 0.000 0.912 49 S HN 0.286 nan 8.310 nan 0.000 0.541 50 P HA 0.174 nan 4.420 nan 0.000 0.260 50 P C 1.110 178.484 177.300 0.123 0.000 1.172 50 P CA 1.695 64.844 63.100 0.081 0.000 0.760 50 P CB -0.067 31.666 31.700 0.056 0.000 0.773 51 G N 1.353 110.246 108.800 0.154 0.000 2.212 51 G HA2 -0.224 3.736 3.960 0.000 0.000 0.266 51 G HA3 -0.224 3.736 3.960 0.000 0.000 0.266 51 G C 0.214 175.342 174.900 0.381 0.000 0.978 51 G CA -0.178 45.096 45.100 0.290 0.000 0.632 51 G HN 0.517 nan 8.290 nan 0.000 0.537 52 Q N -0.149 119.837 119.800 0.310 0.000 2.212 52 Q HA 0.770 5.111 4.340 0.000 0.000 0.238 52 Q C 0.624 176.849 176.000 0.376 0.000 0.955 52 Q CA -0.136 55.836 55.803 0.280 0.000 0.906 52 Q CB 1.180 30.038 28.738 0.200 0.000 1.215 52 Q HN 0.584 nan 8.270 nan 0.000 0.478 53 R N -0.542 120.126 120.500 0.280 0.000 2.808 53 R HA 0.438 4.778 4.340 0.000 0.000 0.272 53 R C -0.440 176.013 176.300 0.254 0.000 0.995 53 R CA -0.585 55.695 56.100 0.301 0.000 0.917 53 R CB 1.672 32.079 30.300 0.177 0.000 1.217 53 R HN 0.750 nan 8.270 nan 0.000 0.471 54 T N -0.358 114.374 114.554 0.296 0.000 2.868 54 T HA 0.365 4.715 4.350 0.000 0.000 0.292 54 T C -2.227 172.604 174.700 0.217 0.000 1.028 54 T CA -1.618 60.648 62.100 0.277 0.000 1.059 54 T CB 0.945 70.027 68.868 0.357 0.000 0.991 54 T HN 0.170 nan 8.240 nan 0.000 0.531 55 P HA 0.222 nan 4.420 nan 0.000 0.271 55 P C -0.258 177.156 177.300 0.190 0.000 1.238 55 P CA -0.445 62.733 63.100 0.131 0.000 0.794 55 P CB 0.199 31.969 31.700 0.118 0.000 0.959 56 I N 2.752 123.333 120.570 0.017 0.000 2.471 56 I HA 0.199 4.369 4.170 0.000 0.000 0.286 56 I C 1.008 177.180 176.117 0.093 0.000 1.079 56 I CA 0.316 61.504 61.300 -0.187 0.000 1.398 56 I CB -0.138 37.448 38.000 -0.690 0.000 1.403 56 I HN 0.516 nan 8.210 nan 0.000 0.530 57 H N 5.973 124.969 119.070 -0.124 0.000 2.948 57 H HA 0.702 5.258 4.556 0.000 0.000 0.315 57 H C -1.429 173.921 175.328 0.037 0.000 1.360 57 H CA -1.347 54.752 56.048 0.085 0.000 1.125 57 H CB 1.374 31.133 29.762 -0.006 0.000 1.844 57 H HN 0.636 nan 8.280 nan 0.000 0.529 58 R N 0.178 120.802 120.500 0.206 0.000 2.855 58 R HA 0.656 4.997 4.340 0.000 0.000 0.266 58 R C -1.681 174.657 176.300 0.063 0.000 1.034 58 R CA -0.949 55.170 56.100 0.032 0.000 0.944 58 R CB 2.088 32.489 30.300 0.167 0.000 1.219 58 R HN 0.855 nan 8.270 nan 0.000 0.474 59 H N -2.334 116.947 119.070 0.353 0.000 3.085 59 H HA 0.292 4.848 4.556 0.000 0.000 0.356 59 H C -1.428 174.020 175.328 0.200 0.000 1.178 59 H CA -1.070 55.162 56.048 0.307 0.000 1.214 59 H CB 1.500 31.442 29.762 0.300 0.000 1.881 59 H HN 0.564 nan 8.280 nan 0.000 0.538 60 S N 1.714 117.609 115.700 0.326 0.000 4.139 60 S HA 0.467 4.938 4.470 0.000 0.000 0.215 60 S C -0.217 174.473 174.600 0.151 0.000 1.390 60 S CA 0.236 58.549 58.200 0.188 0.000 0.885 60 S CB -1.903 61.374 63.200 0.129 0.000 1.560 60 S HN 0.828 nan 8.310 nan 0.000 0.449 61 C N 1.111 120.515 119.300 0.174 0.000 3.292 61 C HA 0.593 5.053 4.460 0.000 0.000 0.338 61 C C -0.655 174.374 174.990 0.065 0.000 1.323 61 C CA -1.265 57.793 59.018 0.067 0.000 1.232 61 C CB 0.617 28.351 27.740 -0.011 0.000 1.517 61 C HN 0.535 nan 8.230 nan 0.000 0.470 62 E N 0.636 120.831 120.200 -0.009 0.000 2.349 62 E HA 0.526 4.876 4.350 0.000 0.000 0.265 62 E C -0.593 175.961 176.600 -0.077 0.000 1.064 62 E CA -0.027 56.363 56.400 -0.015 0.000 0.886 62 E CB 1.154 30.830 29.700 -0.040 0.000 1.036 62 E HN 0.693 nan 8.360 nan 0.000 0.413 63 E N 1.518 121.690 120.200 -0.047 0.000 2.287 63 E HA 0.310 4.660 4.350 0.000 0.000 0.274 63 E C -1.882 174.662 176.600 -0.093 0.000 0.896 63 E CA -0.481 55.843 56.400 -0.128 0.000 0.788 63 E CB 1.684 31.385 29.700 0.001 0.000 1.244 63 E HN 0.158 nan 8.360 nan 0.000 0.408 64 V N 4.955 124.722 119.914 -0.244 0.000 2.487 64 V HA 0.510 4.630 4.120 0.000 0.000 0.298 64 V C -0.847 175.018 176.094 -0.381 0.000 1.028 64 V CA -0.628 61.552 62.300 -0.201 0.000 0.860 64 V CB 1.137 32.853 31.823 -0.178 0.000 0.991 64 V HN 0.551 nan 8.190 nan 0.000 0.427 65 F N 2.292 121.941 119.950 -0.502 0.000 2.469 65 F HA 0.679 5.206 4.527 0.000 0.000 0.332 65 F C 0.581 175.983 175.800 -0.663 0.000 1.103 65 F CA -0.507 57.084 58.000 -0.682 0.000 0.979 65 F CB 2.309 40.495 39.000 -1.358 0.000 1.137 65 F HN 0.504 nan 8.300 nan 0.000 0.463 66 T N 0.048 114.455 114.554 -0.246 0.000 2.840 66 T HA 0.614 4.964 4.350 0.000 0.000 0.287 66 T C -0.937 173.693 174.700 -0.117 0.000 0.991 66 T CA -0.819 61.168 62.100 -0.188 0.000 0.964 66 T CB 0.881 69.670 68.868 -0.133 0.000 0.954 66 T HN 0.271 nan 8.240 nan 0.000 0.438 67 V N 5.897 125.758 119.914 -0.088 0.000 2.405 67 V HA 0.202 4.323 4.120 0.000 0.000 0.264 67 V C 1.308 177.426 176.094 0.039 0.000 1.048 67 V CA -0.340 61.967 62.300 0.011 0.000 0.966 67 V CB 0.183 32.058 31.823 0.087 0.000 1.015 67 V HN 0.917 nan 8.190 nan 0.000 0.477 68 L N 3.554 124.806 121.223 0.048 0.000 2.202 68 L HA 0.228 4.568 4.340 0.000 0.000 0.205 68 L C 0.889 177.799 176.870 0.067 0.000 1.083 68 L CA 1.021 55.887 54.840 0.043 0.000 0.790 68 L CB -0.050 42.026 42.059 0.029 0.000 0.942 68 L HN 0.545 nan 8.230 nan 0.000 0.452 69 K N -0.890 119.565 120.400 0.092 0.000 2.532 69 K HA 0.546 4.866 4.320 0.000 0.000 0.265 69 K C -0.306 176.377 176.600 0.139 0.000 0.948 69 K CA -0.164 56.184 56.287 0.102 0.000 0.842 69 K CB 2.625 35.174 32.500 0.082 0.000 1.392 69 K HN 0.058 nan 8.250 nan 0.000 0.436 70 G N 1.637 110.520 108.800 0.139 0.000 2.693 70 G HA2 -0.257 3.704 3.960 0.000 0.000 0.226 70 G HA3 -0.257 3.704 3.960 0.000 0.000 0.226 70 G C -1.144 173.876 174.900 0.200 0.000 1.354 70 G CA -0.332 44.856 45.100 0.147 0.000 0.873 70 G HN 0.524 nan 8.290 nan 0.000 0.562 71 K N -1.101 119.395 120.400 0.160 0.000 2.499 71 K HA 0.852 5.172 4.320 0.000 0.000 0.277 71 K C 0.237 176.771 176.600 -0.110 0.000 1.025 71 K CA -0.347 56.012 56.287 0.120 0.000 0.900 71 K CB 1.843 34.362 32.500 0.032 0.000 1.494 71 K HN 1.967 nan 8.250 nan 0.000 0.442 72 G N -0.447 107.977 108.800 -0.626 0.000 2.341 72 G HA2 0.431 4.391 3.960 0.000 0.000 0.299 72 G HA3 0.431 4.391 3.960 0.000 0.000 0.299 72 G C -1.662 172.359 174.900 -1.466 0.000 1.274 72 G CA -0.607 43.911 45.100 -0.970 0.000 0.853 72 G HN 0.377 nan 8.290 nan 0.000 0.493 73 T N 0.602 114.543 114.554 -1.022 0.000 2.879 73 T HA 0.519 4.870 4.350 0.000 0.000 0.290 73 T C -1.076 173.594 174.700 -0.051 0.000 0.993 73 T CA -0.319 61.459 62.100 -0.537 0.000 0.975 73 T CB 1.694 70.415 68.868 -0.244 0.000 0.981 73 T HN 0.692 nan 8.240 nan 0.000 0.439 74 L N 4.785 126.028 121.223 0.033 0.000 2.276 74 L HA 0.579 4.919 4.340 0.000 0.000 0.286 74 L C -1.114 175.811 176.870 0.091 0.000 1.061 74 L CA -0.385 54.523 54.840 0.112 0.000 0.807 74 L CB 0.233 42.186 42.059 -0.178 0.000 1.177 74 L HN 0.588 nan 8.230 nan 0.000 0.429 75 L N 6.529 127.865 121.223 0.188 0.000 2.287 75 L HA 0.505 4.845 4.340 0.000 0.000 0.287 75 L C -0.499 176.462 176.870 0.151 0.000 1.022 75 L CA -0.398 54.508 54.840 0.108 0.000 0.814 75 L CB 1.403 43.562 42.059 0.166 0.000 1.217 75 L HN 0.547 nan 8.230 nan 0.000 0.420 76 M N 2.651 122.251 119.600 0.000 0.000 2.321 76 M HA 0.498 4.978 4.480 0.000 0.000 0.315 76 M C 0.230 176.526 176.300 -0.007 0.000 1.052 76 M CA -0.294 55.047 55.300 0.069 0.000 0.936 76 M CB 1.702 34.313 32.600 0.018 0.000 1.639 76 M HN 0.612 nan 8.290 nan 0.000 0.433 77 G N 0.873 109.761 108.800 0.147 0.000 2.887 77 G HA2 0.543 4.503 3.960 0.000 0.000 0.277 77 G HA3 0.543 4.503 3.960 0.000 0.000 0.277 77 G C -0.941 173.993 174.900 0.057 0.000 1.346 77 G CA -0.422 44.735 45.100 0.095 0.000 1.058 77 G HN 0.599 nan 8.290 nan 0.000 0.535 78 S N -1.450 114.271 115.700 0.034 0.000 2.562 78 S HA 0.381 4.851 4.470 0.000 0.000 0.275 78 S C 1.352 175.992 174.600 0.067 0.000 1.281 78 S CA 0.167 58.373 58.200 0.010 0.000 1.045 78 S CB 1.184 64.345 63.200 -0.065 0.000 0.962 78 S HN 0.920 nan 8.310 nan 0.000 0.503 79 S N 2.512 118.210 115.700 -0.003 0.000 2.511 79 S HA 0.025 4.495 4.470 0.000 0.000 0.214 79 S C 1.602 176.178 174.600 -0.041 0.000 0.997 79 S CA 0.424 58.570 58.200 -0.090 0.000 0.908 79 S CB -0.179 62.953 63.200 -0.113 0.000 0.803 79 S HN 0.766 nan 8.310 nan 0.000 0.504 80 S N 1.535 117.230 115.700 -0.009 0.000 2.439 80 S HA 0.307 4.777 4.470 0.000 0.000 0.224 80 S C 0.818 175.421 174.600 0.005 0.000 1.029 80 S CA -0.386 57.809 58.200 -0.007 0.000 0.946 80 S CB -0.668 62.520 63.200 -0.020 0.000 0.797 80 S HN 0.441 nan 8.310 nan 0.000 0.504 81 L N 1.265 122.469 121.223 -0.032 0.000 2.475 81 L HA 0.268 4.608 4.340 0.000 0.000 0.250 81 L C 1.559 178.435 176.870 0.010 0.000 1.224 81 L CA -0.576 54.191 54.840 -0.122 0.000 0.821 81 L CB 0.259 42.034 42.059 -0.473 0.000 1.141 81 L HN 0.074 nan 8.230 nan 0.000 0.494 82 K N 0.441 120.841 120.400 0.000 0.000 2.487 82 K HA 0.058 4.378 4.320 0.000 0.000 0.192 82 K C -0.598 175.952 176.600 -0.083 0.000 1.027 82 K CA 0.475 56.841 56.287 0.132 0.000 1.054 82 K CB -0.113 32.499 32.500 0.186 0.000 0.824 82 K HN 0.497 nan 8.250 nan 0.000 0.510 83 Y N -4.014 116.093 120.300 -0.321 0.000 2.615 83 Y HA 0.393 4.943 4.550 0.000 0.000 0.341 83 Y C -2.439 173.288 175.900 -0.288 0.000 1.089 83 Y CA -2.700 55.108 58.100 -0.487 0.000 1.049 83 Y CB 0.924 39.288 38.460 -0.160 0.000 1.296 83 Y HN -0.283 nan 8.280 nan 0.000 0.470 84 P HA 0.063 nan 4.420 nan 0.000 0.215 84 P C 0.389 177.699 177.300 0.016 0.000 1.157 84 P CA 2.497 65.622 63.100 0.041 0.000 0.863 84 P CB -0.053 31.712 31.700 0.108 0.000 0.787 85 G N -1.322 107.599 108.800 0.202 0.000 2.756 85 G HA2 -0.152 3.808 3.960 0.000 0.000 0.678 85 G HA3 -0.152 3.808 3.960 0.000 0.000 0.678 85 G C -0.918 174.045 174.900 0.105 0.000 1.349 85 G CA -0.845 44.373 45.100 0.198 0.000 0.847 85 G HN 0.269 nan 8.290 nan 0.000 0.548 86 Q N 0.806 120.615 119.800 0.016 0.000 2.283 86 Q HA 0.391 4.731 4.340 0.000 0.000 0.301 86 Q C -1.421 174.365 176.000 -0.356 0.000 1.063 86 Q CA -0.420 55.272 55.803 -0.186 0.000 0.952 86 Q CB 0.490 29.157 28.738 -0.118 0.000 1.166 86 Q HN 0.558 nan 8.270 nan 0.000 0.381 87 P HA 0.167 nan 4.420 nan 0.000 0.284 87 P C -1.031 176.039 177.300 -0.384 0.000 1.258 87 P CA -0.491 62.180 63.100 -0.716 0.000 0.824 87 P CB 0.878 31.709 31.700 -1.448 0.000 1.038 88 Q N 0.668 120.315 119.800 -0.255 0.000 2.327 88 Q HA 0.191 4.531 4.340 0.000 0.000 0.254 88 Q C -0.082 175.838 176.000 -0.134 0.000 0.952 88 Q CA 0.158 55.870 55.803 -0.151 0.000 0.884 88 Q CB 0.738 29.417 28.738 -0.098 0.000 1.224 88 Q HN 0.381 nan 8.270 nan 0.000 0.422 89 E N 2.723 122.872 120.200 -0.085 0.000 2.145 89 E HA 0.335 4.685 4.350 0.000 0.000 0.262 89 E C -1.078 175.498 176.600 -0.040 0.000 0.883 89 E CA -0.433 55.943 56.400 -0.039 0.000 0.748 89 E CB 1.060 30.762 29.700 0.004 0.000 1.140 89 E HN 0.369 nan 8.360 nan 0.000 0.417 90 I N 4.821 125.362 120.570 -0.048 0.000 2.390 90 I HA 0.230 4.400 4.170 0.000 0.000 0.283 90 I C -2.290 173.769 176.117 -0.097 0.000 1.016 90 I CA -2.372 58.893 61.300 -0.059 0.000 1.151 90 I CB 1.122 39.085 38.000 -0.062 0.000 1.293 90 I HN 0.215 nan 8.210 nan 0.000 0.458 91 P HA 0.176 nan 4.420 nan 0.000 0.267 91 P C -0.917 176.347 177.300 -0.061 0.000 1.200 91 P CA 0.129 63.135 63.100 -0.157 0.000 0.772 91 P CB 0.311 31.980 31.700 -0.051 0.000 0.855 92 F N 0.844 120.774 119.950 -0.034 0.000 2.629 92 F HA 0.835 5.362 4.527 0.000 0.000 0.316 92 F C -0.812 175.056 175.800 0.114 0.000 1.081 92 F CA -1.620 56.331 58.000 -0.081 0.000 0.954 92 F CB 0.975 39.851 39.000 -0.207 0.000 1.337 92 F HN 0.328 nan 8.300 nan 0.000 0.474 93 F N -1.764 118.402 119.950 0.359 0.000 2.869 93 F HA 0.517 5.044 4.527 0.000 0.000 0.325 93 F C -0.591 175.345 175.800 0.228 0.000 1.184 93 F CA -1.625 56.506 58.000 0.218 0.000 0.951 93 F CB 0.868 39.920 39.000 0.087 0.000 1.421 93 F HN 0.783 nan 8.300 nan 0.000 0.501 94 Q N 1.319 121.357 119.800 0.396 0.000 2.315 94 Q HA 0.091 4.431 4.340 0.000 0.000 0.289 94 Q C -0.056 176.051 176.000 0.177 0.000 1.044 94 Q CA 0.773 56.721 55.803 0.240 0.000 0.920 94 Q CB 0.130 28.987 28.738 0.198 0.000 1.214 94 Q HN 0.807 nan 8.270 nan 0.000 0.392 95 N N 1.285 120.036 118.700 0.086 0.000 2.815 95 N HA -0.145 4.595 4.740 0.000 0.000 0.249 95 N C -1.352 174.138 175.510 -0.034 0.000 1.114 95 N CA 1.296 54.370 53.050 0.040 0.000 0.717 95 N CB -1.155 37.377 38.487 0.076 0.000 1.074 95 N HN 0.774 nan 8.380 nan 0.000 0.555 96 T N -4.399 110.096 114.554 -0.098 0.000 2.949 96 T HA 0.743 5.094 4.350 0.000 0.000 0.287 96 T C 0.271 174.925 174.700 -0.077 0.000 1.034 96 T CA -0.293 61.710 62.100 -0.161 0.000 1.018 96 T CB 2.638 71.309 68.868 -0.328 0.000 1.135 96 T HN 0.111 nan 8.240 nan 0.000 0.532 97 T N 0.563 115.094 114.554 -0.039 0.000 2.903 97 T HA 0.724 5.074 4.350 0.000 0.000 0.299 97 T C -1.972 172.770 174.700 0.070 0.000 1.093 97 T CA -0.940 61.104 62.100 -0.093 0.000 1.002 97 T CB 0.769 69.584 68.868 -0.088 0.000 1.127 97 T HN 0.725 nan 8.240 nan 0.000 0.488 98 F N 0.463 120.387 119.950 -0.044 0.000 2.628 98 F HA 0.742 5.269 4.527 0.000 0.000 0.309 98 F C -0.473 175.359 175.800 0.054 0.000 1.108 98 F CA -1.088 56.893 58.000 -0.030 0.000 0.971 98 F CB 1.407 40.349 39.000 -0.098 0.000 1.279 98 F HN 0.468 nan 8.300 nan 0.000 0.441 99 S N 3.225 119.040 115.700 0.191 0.000 2.454 99 S HA 0.723 5.193 4.470 0.000 0.000 0.306 99 S C -0.858 173.820 174.600 0.131 0.000 1.100 99 S CA -0.649 57.621 58.200 0.117 0.000 1.087 99 S CB 0.658 63.886 63.200 0.047 0.000 1.019 99 S HN 0.556 nan 8.310 nan 0.000 0.480 100 I N 5.941 126.581 120.570 0.116 0.000 2.325 100 I HA 0.365 4.536 4.170 0.000 0.000 0.291 100 I C -2.110 174.010 176.117 0.005 0.000 1.019 100 I CA -2.672 58.634 61.300 0.009 0.000 1.302 100 I CB 0.535 38.440 38.000 -0.158 0.000 1.401 100 I HN 0.462 nan 8.210 nan 0.000 0.485 101 P HA 0.013 nan 4.420 nan 0.000 0.266 101 P C -0.067 177.242 177.300 0.016 0.000 1.195 101 P CA -0.227 62.875 63.100 0.005 0.000 0.768 101 P CB 0.378 32.076 31.700 -0.003 0.000 0.838 102 V N 4.388 124.321 119.914 0.031 0.000 2.584 102 V HA -0.145 3.975 4.120 0.000 0.000 0.303 102 V C 1.655 177.773 176.094 0.041 0.000 1.035 102 V CA 1.026 63.361 62.300 0.059 0.000 1.172 102 V CB -1.147 30.701 31.823 0.042 0.000 0.896 102 V HN 0.860 nan 8.190 nan 0.000 0.486 103 N N 1.170 119.915 118.700 0.076 0.000 2.936 103 N HA -0.160 4.580 4.740 0.000 0.000 0.236 103 N C 0.031 175.537 175.510 -0.008 0.000 0.930 103 N CA 0.822 53.887 53.050 0.025 0.000 0.966 103 N CB -0.252 38.223 38.487 -0.021 0.000 1.090 103 N HN 0.815 nan 8.380 nan 0.000 0.592 104 D N 1.498 121.899 120.400 0.002 0.000 2.389 104 D HA 0.190 4.830 4.640 0.000 0.000 0.247 104 D C -2.104 174.266 176.300 0.116 0.000 1.128 104 D CA -0.878 53.132 54.000 0.017 0.000 0.884 104 D CB 0.677 41.479 40.800 0.005 0.000 1.194 104 D HN 0.151 nan 8.370 nan 0.000 0.441 105 P HA 0.109 nan 4.420 nan 0.000 0.276 105 P C -0.620 176.792 177.300 0.187 0.000 1.235 105 P CA 0.125 63.234 63.100 0.016 0.000 0.772 105 P CB 0.701 32.280 31.700 -0.201 0.000 0.871 106 H N 1.152 120.160 119.070 -0.103 0.000 2.981 106 H HA 0.565 5.121 4.556 0.000 0.000 0.327 106 H C -1.808 173.561 175.328 0.069 0.000 1.342 106 H CA -0.893 55.200 56.048 0.076 0.000 1.123 106 H CB 1.694 31.478 29.762 0.037 0.000 1.851 106 H HN 0.470 nan 8.280 nan 0.000 0.531 107 Q N 1.372 121.358 119.800 0.310 0.000 2.309 107 Q HA 0.516 4.856 4.340 0.000 0.000 0.273 107 Q C -1.974 174.270 176.000 0.407 0.000 1.040 107 Q CA -0.847 55.145 55.803 0.314 0.000 0.834 107 Q CB 3.190 32.151 28.738 0.373 0.000 1.345 107 Q HN 0.505 nan 8.270 nan 0.000 0.414 108 V N 3.517 123.691 119.914 0.433 0.000 2.398 108 V HA 0.508 4.628 4.120 0.000 0.000 0.286 108 V C -0.989 175.406 176.094 0.502 0.000 1.026 108 V CA -0.488 62.079 62.300 0.445 0.000 0.868 108 V CB 1.167 33.232 31.823 0.403 0.000 0.982 108 V HN 0.766 nan 8.190 nan 0.000 0.443 109 W N 5.638 127.082 121.300 0.240 0.000 2.600 109 W HA 0.409 5.069 4.660 0.000 0.000 0.325 109 W C -0.130 176.466 176.519 0.128 0.000 1.034 109 W CA -1.695 55.750 57.345 0.168 0.000 1.226 109 W CB 1.136 30.666 29.460 0.118 0.000 1.379 109 W HN 0.669 nan 8.180 nan 0.000 0.466 110 N N 3.835 122.663 118.700 0.212 0.000 2.466 110 N HA 0.020 4.760 4.740 0.000 0.000 0.263 110 N C 0.806 176.038 175.510 -0.463 0.000 1.178 110 N CA 0.440 53.453 53.050 -0.061 0.000 0.983 110 N CB 0.687 39.233 38.487 0.098 0.000 1.331 110 N HN 0.437 nan 8.380 nan 0.000 0.500 111 S N 1.294 116.381 115.700 -1.023 0.000 2.607 111 S HA -0.058 4.412 4.470 0.000 0.000 0.224 111 S C 0.360 174.660 174.600 -0.500 0.000 0.969 111 S CA -0.188 57.242 58.200 -1.282 0.000 0.927 111 S CB 0.054 62.117 63.200 -1.895 0.000 0.772 111 S HN 0.610 nan 8.310 nan 0.000 0.533 112 D N 1.485 121.706 120.400 -0.299 0.000 2.345 112 D HA 0.193 4.833 4.640 0.000 0.000 0.247 112 D C 0.810 177.092 176.300 -0.030 0.000 1.108 112 D CA -0.078 53.849 54.000 -0.122 0.000 0.894 112 D CB 0.866 41.633 40.800 -0.055 0.000 1.203 112 D HN 0.184 nan 8.370 nan 0.000 0.430 113 E N 1.032 121.245 120.200 0.022 0.000 2.415 113 E HA -0.068 4.282 4.350 0.000 0.000 0.197 113 E C 0.995 177.657 176.600 0.104 0.000 1.007 113 E CA 0.077 56.516 56.400 0.064 0.000 0.890 113 E CB 0.321 30.062 29.700 0.068 0.000 0.891 113 E HN 0.587 nan 8.360 nan 0.000 0.496 114 H N 0.909 119.978 119.070 -0.002 0.000 2.451 114 H HA 0.071 4.627 4.556 0.000 0.000 0.294 114 H C 0.331 175.668 175.328 0.015 0.000 1.028 114 H CA 0.728 56.780 56.048 0.006 0.000 1.349 114 H CB 0.869 30.630 29.762 -0.002 0.000 1.444 114 H HN 0.140 nan 8.280 nan 0.000 0.538 115 E N 0.469 120.679 120.200 0.017 0.000 2.433 115 E HA 0.189 4.539 4.350 0.000 0.000 0.278 115 E C -1.334 175.283 176.600 0.027 0.000 0.976 115 E CA -1.027 55.359 56.400 -0.024 0.000 0.793 115 E CB 1.669 31.381 29.700 0.020 0.000 1.311 115 E HN -0.079 nan 8.360 nan 0.000 0.460 116 D N 0.873 121.291 120.400 0.029 0.000 2.400 116 D HA 0.169 4.809 4.640 0.000 0.000 0.238 116 D C -0.584 175.769 176.300 0.089 0.000 1.157 116 D CA -0.074 53.962 54.000 0.060 0.000 0.889 116 D CB 0.856 41.688 40.800 0.054 0.000 1.199 116 D HN 0.303 nan 8.370 nan 0.000 0.436 117 L N 1.757 123.053 121.223 0.121 0.000 2.287 117 L HA 0.298 4.638 4.340 0.000 0.000 0.287 117 L C -0.699 176.268 176.870 0.163 0.000 1.022 117 L CA -0.233 54.707 54.840 0.167 0.000 0.814 117 L CB 1.270 43.462 42.059 0.222 0.000 1.217 117 L HN 0.267 nan 8.230 nan 0.000 0.420 118 Q N 4.526 124.414 119.800 0.147 0.000 2.330 118 Q HA 0.719 5.059 4.340 0.000 0.000 0.269 118 Q C -1.633 174.437 176.000 0.117 0.000 1.022 118 Q CA -0.817 55.057 55.803 0.118 0.000 0.796 118 Q CB 1.969 30.754 28.738 0.078 0.000 1.271 118 Q HN 0.691 nan 8.270 nan 0.000 0.450 119 V N 1.584 121.571 119.914 0.122 0.000 2.735 119 V HA 0.650 4.770 4.120 0.000 0.000 0.310 119 V C -1.123 174.992 176.094 0.036 0.000 1.061 119 V CA -1.148 61.214 62.300 0.103 0.000 0.913 119 V CB 1.672 33.636 31.823 0.235 0.000 1.005 119 V HN 0.741 nan 8.190 nan 0.000 0.428 120 L N 4.304 125.508 121.223 -0.032 0.000 2.275 120 L HA 0.769 5.109 4.340 0.000 0.000 0.288 120 L C -0.366 176.389 176.870 -0.192 0.000 1.046 120 L CA 0.158 54.942 54.840 -0.093 0.000 0.805 120 L CB 1.478 43.474 42.059 -0.105 0.000 1.193 120 L HN 0.700 nan 8.230 nan 0.000 0.426 121 V N 6.243 126.006 119.914 -0.251 0.000 2.604 121 V HA 0.537 4.657 4.120 0.000 0.000 0.305 121 V C -0.309 175.440 176.094 -0.575 0.000 1.043 121 V CA -0.543 61.455 62.300 -0.503 0.000 0.888 121 V CB 1.804 33.359 31.823 -0.445 0.000 0.995 121 V HN 0.561 nan 8.190 nan 0.000 0.429 122 I N 5.556 125.769 120.570 -0.595 0.000 2.465 122 I HA 0.605 4.775 4.170 0.000 0.000 0.291 122 I C -0.309 175.463 176.117 -0.576 0.000 1.014 122 I CA -0.377 60.596 61.300 -0.546 0.000 1.093 122 I CB 1.833 39.623 38.000 -0.349 0.000 1.267 122 I HN 0.631 nan 8.210 nan 0.000 0.431 123 I N 1.792 121.983 120.570 -0.632 0.000 2.846 123 I HA 0.790 4.960 4.170 0.000 0.000 0.307 123 I C 0.065 176.004 176.117 -0.296 0.000 1.053 123 I CA -0.545 60.467 61.300 -0.480 0.000 1.050 123 I CB 2.180 39.830 38.000 -0.583 0.000 1.239 123 I HN 0.588 nan 8.210 nan 0.000 0.439 124 S N 2.238 117.822 115.700 -0.194 0.000 2.730 124 S HA 0.536 5.006 4.470 0.000 0.000 0.284 124 S C 0.141 174.692 174.600 -0.083 0.000 1.153 124 S CA -0.776 57.352 58.200 -0.120 0.000 0.995 124 S CB 0.950 64.102 63.200 -0.081 0.000 1.058 124 S HN 0.826 nan 8.310 nan 0.000 0.552 125 R N -0.339 120.133 120.500 -0.048 0.000 3.158 125 R HA -0.113 4.227 4.340 0.000 0.000 0.244 125 R C -2.373 173.929 176.300 0.002 0.000 0.900 125 R CA 0.492 56.582 56.100 -0.017 0.000 0.618 125 R CB -2.118 28.176 30.300 -0.009 0.000 1.061 125 R HN 0.617 nan 8.270 nan 0.000 0.471 126 P HA 0.241 nan 4.420 nan 0.000 0.276 126 P C -2.211 175.158 177.300 0.116 0.000 1.252 126 P CA -1.355 61.791 63.100 0.076 0.000 0.802 126 P CB 0.690 32.432 31.700 0.070 0.000 1.035 127 P HA 0.181 nan 4.420 nan 0.000 0.276 127 P C -0.507 176.957 177.300 0.274 0.000 1.261 127 P CA -0.364 62.915 63.100 0.298 0.000 0.800 127 P CB 0.425 32.375 31.700 0.416 0.000 1.066 128 A N 2.117 125.158 122.820 0.367 0.000 2.511 128 A HA 0.205 4.525 4.320 0.000 0.000 0.242 128 A C 0.229 177.951 177.584 0.230 0.000 1.069 128 A CA 0.195 52.410 52.037 0.297 0.000 0.763 128 A CB -0.391 18.878 19.000 0.449 0.000 1.001 128 A HN 0.312 nan 8.150 nan 0.000 0.498 129 K N 3.363 123.846 120.400 0.138 0.000 2.484 129 K HA 0.429 4.749 4.320 0.000 0.000 0.226 129 K C -0.910 175.756 176.600 0.111 0.000 1.031 129 K CA 0.125 56.437 56.287 0.041 0.000 1.026 129 K CB 0.540 32.991 32.500 -0.082 0.000 1.412 129 K HN 0.613 nan 8.250 nan 0.000 0.492 130 I N 2.558 123.148 120.570 0.034 0.000 2.353 130 I HA 0.336 4.507 4.170 0.000 0.000 0.293 130 I C -0.249 175.848 176.117 -0.033 0.000 0.992 130 I CA -0.839 60.496 61.300 0.060 0.000 1.268 130 I CB 0.590 38.418 38.000 -0.288 0.000 1.387 130 I HN 0.205 nan 8.210 nan 0.000 0.478 131 F N 6.191 126.197 119.950 0.093 0.000 2.427 131 F HA 0.486 5.013 4.527 0.000 0.000 0.346 131 F C -0.045 175.763 175.800 0.013 0.000 1.120 131 F CA -0.482 57.523 58.000 0.009 0.000 1.033 131 F CB 1.252 40.219 39.000 -0.055 0.000 1.126 131 F HN 0.146 nan 8.300 nan 0.000 0.462 132 L N 4.244 125.528 121.223 0.102 0.000 2.309 132 L HA 0.426 4.767 4.340 0.000 0.000 0.282 132 L C -1.051 175.795 176.870 -0.040 0.000 1.036 132 L CA -0.909 53.990 54.840 0.098 0.000 0.806 132 L CB 0.969 43.075 42.059 0.077 0.000 1.220 132 L HN 0.480 nan 8.230 nan 0.000 0.429 133 Y N 0.003 120.305 120.300 0.003 0.000 2.387 133 Y HA 0.124 4.674 4.550 0.000 0.000 0.336 133 Y C 0.820 176.657 175.900 -0.105 0.000 1.067 133 Y CA -0.838 57.226 58.100 -0.060 0.000 1.114 133 Y CB 1.268 39.639 38.460 -0.149 0.000 1.208 133 Y HN 0.688 nan 8.280 nan 0.000 0.458 134 D N -1.284 119.147 120.400 0.051 0.000 2.277 134 D HA 0.006 4.647 4.640 0.000 0.000 0.208 134 D C -0.110 176.160 176.300 -0.051 0.000 0.962 134 D CA 0.933 54.929 54.000 -0.006 0.000 0.865 134 D CB 0.480 41.276 40.800 -0.006 0.000 0.939 134 D HN 0.497 nan 8.370 nan 0.000 0.510 135 D N -2.889 117.471 120.400 -0.068 0.000 2.694 135 D HA 0.163 4.803 4.640 0.000 0.000 0.260 135 D C -0.810 175.377 176.300 -0.188 0.000 1.250 135 D CA -0.901 53.012 54.000 -0.146 0.000 0.763 135 D CB -0.050 40.745 40.800 -0.007 0.000 1.311 135 D HN -0.075 nan 8.370 nan 0.000 0.420 136 W N 0.797 122.109 121.300 0.020 0.000 2.421 136 W HA -0.059 4.601 4.660 0.000 0.000 0.270 136 W C 2.283 178.848 176.519 0.076 0.000 1.233 136 W CA 1.124 58.469 57.345 -0.001 0.000 1.226 136 W CB -0.270 29.189 29.460 -0.002 0.000 1.121 136 W HN 0.448 nan 8.180 nan 0.000 0.579 137 S N -0.551 115.284 115.700 0.224 0.000 2.522 137 S HA -0.024 4.446 4.470 0.000 0.000 0.227 137 S C 0.969 175.605 174.600 0.061 0.000 0.986 137 S CA -0.017 58.245 58.200 0.104 0.000 0.929 137 S CB -0.469 62.729 63.200 -0.004 0.000 0.769 137 S HN 0.244 nan 8.310 nan 0.000 0.529 138 M N 2.937 122.612 119.600 0.124 0.000 2.219 138 M HA 0.286 4.766 4.480 0.000 0.000 0.353 138 M C -2.725 173.685 176.300 0.184 0.000 1.304 138 M CA -2.007 53.374 55.300 0.136 0.000 1.115 138 M CB 0.644 33.352 32.600 0.179 0.000 1.664 138 M HN -0.066 nan 8.290 nan 0.000 0.459 139 P HA 0.052 nan 4.420 nan 0.000 0.269 139 P C -0.542 176.810 177.300 0.087 0.000 1.209 139 P CA 0.258 63.398 63.100 0.067 0.000 0.776 139 P CB 0.381 32.111 31.700 0.051 0.000 0.876 140 H N 0.129 119.343 119.070 0.241 0.000 2.387 140 H HA -0.145 4.412 4.556 0.000 0.000 0.299 140 H C 1.705 177.010 175.328 -0.039 0.000 1.099 140 H CA 2.088 58.230 56.048 0.157 0.000 1.315 140 H CB -0.571 29.261 29.762 0.117 0.000 1.380 140 H HN 0.486 nan 8.280 nan 0.000 0.513 141 T N -1.863 112.749 114.554 0.097 0.000 3.007 141 T HA 0.024 4.374 4.350 0.000 0.000 0.270 141 T C 1.964 176.666 174.700 0.004 0.000 1.107 141 T CA 0.768 62.885 62.100 0.027 0.000 1.118 141 T CB -0.032 68.859 68.868 0.039 0.000 0.889 141 T HN 0.422 nan 8.240 nan 0.000 0.506 142 A N 0.899 123.715 122.820 -0.007 0.000 2.220 142 A HA 0.766 5.087 4.320 0.000 0.000 0.211 142 A C 1.487 179.037 177.584 -0.057 0.000 1.176 142 A CA 0.146 52.173 52.037 -0.017 0.000 0.834 142 A CB -0.476 18.519 19.000 -0.008 0.000 0.868 142 A HN 0.705 nan 8.150 nan 0.000 0.488 143 A N 0.041 122.762 122.820 -0.165 0.000 2.520 143 A HA 0.454 4.774 4.320 0.000 0.000 0.235 143 A C 0.068 177.669 177.584 0.028 0.000 1.065 143 A CA 0.221 52.082 52.037 -0.293 0.000 0.764 143 A CB 0.005 18.494 19.000 -0.852 0.000 1.002 143 A HN 0.496 nan 8.150 nan 0.000 0.502 144 V N 3.328 123.253 119.914 0.017 0.000 2.435 144 V HA 0.310 4.430 4.120 0.000 0.000 0.290 144 V C 0.088 176.131 176.094 -0.085 0.000 1.030 144 V CA -0.649 61.671 62.300 0.034 0.000 0.881 144 V CB 1.242 33.048 31.823 -0.027 0.000 0.983 144 V HN 0.842 nan 8.190 nan 0.000 0.445 145 L N 4.725 125.763 121.223 -0.309 0.000 2.410 145 L HA 0.432 4.772 4.340 0.000 0.000 0.273 145 L C 0.066 176.755 176.870 -0.301 0.000 1.152 145 L CA 0.291 54.691 54.840 -0.733 0.000 0.855 145 L CB 0.492 42.003 42.059 -0.913 0.000 1.129 145 L HN 0.691 nan 8.230 nan 0.000 0.463 146 K N 5.636 125.920 120.400 -0.194 0.000 2.540 146 K HA 0.384 4.705 4.320 0.000 0.000 0.218 146 K C -1.922 174.656 176.600 -0.036 0.000 1.017 146 K CA -0.249 55.974 56.287 -0.106 0.000 1.029 146 K CB 0.073 32.536 32.500 -0.061 0.000 1.348 146 K HN 0.461 nan 8.250 nan 0.000 0.508 147 F N 5.227 125.018 119.950 -0.266 0.000 2.536 147 F HA 0.580 5.108 4.527 0.000 0.000 0.322 147 F C -2.305 173.208 175.800 -0.477 0.000 1.144 147 F CA -2.078 55.739 58.000 -0.304 0.000 0.924 147 F CB 1.304 40.152 39.000 -0.253 0.000 1.181 147 F HN 0.402 nan 8.300 nan 0.000 0.438 148 P HA 0.132 nan 4.420 nan 0.000 0.272 148 P C -0.568 176.342 177.300 -0.649 0.000 1.223 148 P CA -0.043 62.221 63.100 -1.394 0.000 0.784 148 P CB 0.956 31.915 31.700 -1.235 0.000 0.923 149 F N 1.162 120.733 119.950 -0.632 0.000 2.435 149 F HA -0.020 4.507 4.527 0.000 0.000 0.316 149 F C 2.153 177.408 175.800 -0.909 0.000 1.220 149 F CA -0.397 57.140 58.000 -0.770 0.000 1.241 149 F CB 0.930 39.324 39.000 -1.010 0.000 1.234 149 F HN 0.208 nan 8.300 nan 0.000 0.569 150 V N 0.734 119.722 119.914 -1.542 0.000 2.324 150 V HA -0.296 3.824 4.120 0.000 0.000 0.250 150 V C 1.437 176.925 176.094 -1.009 0.000 1.060 150 V CA 1.999 63.675 62.300 -1.041 0.000 1.042 150 V CB -1.550 29.767 31.823 -0.844 0.000 0.650 150 V HN 0.950 nan 8.190 nan 0.000 0.450 151 W N 0.478 121.179 121.300 -0.999 0.000 3.077 151 W HA 0.372 5.032 4.660 0.000 0.000 0.245 151 W C 1.227 177.386 176.519 -0.599 0.000 1.316 151 W CA 0.207 56.747 57.345 -1.343 0.000 1.537 151 W CB -0.837 27.812 29.460 -1.351 0.000 1.131 151 W HN 0.191 nan 8.180 nan 0.000 0.695 152 D N 0.340 120.534 120.400 -0.344 0.000 2.441 152 D HA -0.073 4.567 4.640 0.000 0.000 0.210 152 D C 1.632 177.837 176.300 -0.158 0.000 1.102 152 D CA 0.325 54.255 54.000 -0.116 0.000 0.840 152 D CB 0.011 40.771 40.800 -0.067 0.000 0.990 152 D HN 0.367 nan 8.370 nan 0.000 0.505 153 E N 1.017 121.051 120.200 -0.276 0.000 2.085 153 E HA -0.200 4.150 4.350 0.000 0.000 0.194 153 E C 0.968 177.537 176.600 -0.050 0.000 0.994 153 E CA 1.232 57.508 56.400 -0.207 0.000 0.801 153 E CB 0.320 29.863 29.700 -0.260 0.000 0.743 153 E HN 0.035 nan 8.360 nan 0.000 0.453 154 D N -0.416 119.966 120.400 -0.031 0.000 2.097 154 D HA -0.138 4.502 4.640 0.000 0.000 0.195 154 D C 1.972 178.289 176.300 0.029 0.000 0.989 154 D CA 1.042 55.052 54.000 0.017 0.000 0.827 154 D CB -0.450 40.380 40.800 0.049 0.000 0.966 154 D HN 0.278 nan 8.370 nan 0.000 0.456 155 c N 0.058 118.680 118.600 0.037 0.000 2.450 155 c HA -0.037 4.533 4.570 0.000 0.000 0.279 155 c C 2.470 176.582 174.090 0.037 0.000 1.335 155 c CA -0.302 56.046 56.329 0.032 0.000 1.749 155 c CB -1.181 41.349 42.510 0.033 0.000 1.963 155 c HN 0.275 nan 8.230 nan 0.000 0.501 156 F N 2.175 122.072 119.950 -0.088 0.000 2.134 156 F HA -0.135 4.393 4.527 0.000 0.000 0.299 156 F C 2.434 178.182 175.800 -0.087 0.000 1.097 156 F CA 1.758 59.693 58.000 -0.108 0.000 1.264 156 F CB -0.221 38.649 39.000 -0.218 0.000 1.001 156 F HN 0.146 nan 8.300 nan 0.000 0.479 157 E N 0.588 120.844 120.200 0.094 0.000 2.072 157 E HA -0.158 4.192 4.350 0.000 0.000 0.191 157 E C 2.434 178.992 176.600 -0.071 0.000 0.985 157 E CA 1.108 57.509 56.400 0.003 0.000 0.801 157 E CB -0.928 28.795 29.700 0.038 0.000 0.750 157 E HN 0.479 nan 8.360 nan 0.000 0.452 158 A N 1.567 124.360 122.820 -0.045 0.000 1.940 158 A HA -0.136 4.184 4.320 0.000 0.000 0.219 158 A C 2.385 179.920 177.584 -0.080 0.000 1.176 158 A CA 2.021 54.029 52.037 -0.048 0.000 0.631 158 A CB -0.535 18.451 19.000 -0.024 0.000 0.814 158 A HN 0.257 nan 8.150 nan 0.000 0.446 159 A N -0.489 122.255 122.820 -0.127 0.000 2.067 159 A HA -0.004 4.317 4.320 0.000 0.000 0.219 159 A C 1.400 178.887 177.584 -0.162 0.000 1.158 159 A CA 1.081 53.031 52.037 -0.145 0.000 0.661 159 A CB -0.241 18.643 19.000 -0.192 0.000 0.801 159 A HN 0.586 nan 8.150 nan 0.000 0.452 160 K N 0.000 120.287 120.400 -0.189 0.000 2.780 160 K HA 0.000 4.320 4.320 0.000 0.000 0.191 160 K CA 0.000 56.195 56.287 -0.153 0.000 0.838 160 K CB 0.000 32.412 32.500 -0.147 0.000 1.064 160 K HN 0.000 nan 8.250 nan 0.000 0.543