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 3ijt_1_B DATA FIRST_RESID -5 DATA SEQUENCE QMGRGSMKFS FELAVNTKKE DAWTYYSQVN QWFVWEGDLE QISLEGEFTT DATA SEQUENCE GQKGKMKMED MPELAFTLVE VRENQCFSDL TATPFGNVLF EHEILENPDG DATA SEQUENCE TISLRHSVSL TDSDTTEEAL AFLKQIFADV PESVGKLKQI LET 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 -5 Q HA 0.000 nan 4.340 nan 0.000 0.214 -5 Q C 0.000 175.989 176.000 -0.018 0.000 1.003 -5 Q CA 0.000 55.796 55.803 -0.011 0.000 1.022 -5 Q CB 0.000 28.733 28.738 -0.008 0.000 1.108 -4 M N 0.724 120.307 119.600 -0.028 0.000 2.241 -4 M HA 0.636 5.116 4.480 0.000 0.000 0.335 -4 M C 0.730 177.013 176.300 -0.028 0.000 1.122 -4 M CA 0.609 55.888 55.300 -0.035 0.000 1.164 -4 M CB 0.787 33.358 32.600 -0.050 0.000 1.459 -4 M HN 0.346 nan 8.290 nan 0.000 0.461 -3 G N 0.970 109.753 108.800 -0.027 0.000 2.561 -3 G HA2 0.375 4.335 3.960 0.000 0.000 0.310 -3 G HA3 0.375 4.335 3.960 0.000 0.000 0.310 -3 G C -1.231 173.655 174.900 -0.022 0.000 1.292 -3 G CA -1.054 44.033 45.100 -0.022 0.000 0.811 -3 G HN 0.644 nan 8.290 nan 0.000 0.482 -2 R N -0.108 120.382 120.500 -0.016 0.000 2.486 -2 R HA 0.317 4.657 4.340 0.000 0.000 0.304 -2 R C 1.464 177.756 176.300 -0.012 0.000 0.913 -2 R CA 2.225 58.316 56.100 -0.015 0.000 1.124 -2 R CB -0.321 29.973 30.300 -0.009 0.000 0.891 -2 R HN 1.985 nan 8.270 nan 0.000 0.410 -1 G N 2.255 111.046 108.800 -0.016 0.000 2.195 -1 G HA2 -0.319 3.641 3.960 0.000 0.000 0.246 -1 G HA3 -0.319 3.641 3.960 0.000 0.000 0.246 -1 G C -0.078 174.812 174.900 -0.017 0.000 0.984 -1 G CA 0.246 45.340 45.100 -0.010 0.000 0.633 -1 G HN 0.812 nan 8.290 nan 0.000 0.525 0 S N 0.426 116.107 115.700 -0.031 0.000 2.586 0 S HA 0.823 5.293 4.470 0.000 0.000 0.274 0 S C 0.104 174.658 174.600 -0.077 0.000 1.281 0 S CA 0.224 58.398 58.200 -0.043 0.000 1.035 0 S CB 1.490 64.664 63.200 -0.043 0.000 0.962 0 S HN 1.183 nan 8.310 nan 0.000 0.512 1 M N 0.535 120.077 119.600 -0.096 0.000 2.550 1 M HA 0.690 5.170 4.480 0.000 0.000 0.292 1 M C -1.171 175.008 176.300 -0.201 0.000 1.221 1 M CA -0.884 54.315 55.300 -0.170 0.000 0.873 1 M CB 2.222 34.716 32.600 -0.176 0.000 1.727 1 M HN 0.757 nan 8.290 nan 0.000 0.459 2 K N 1.894 122.098 120.400 -0.327 0.000 2.565 2 K HA 0.610 4.930 4.320 0.000 0.000 0.251 2 K C -2.400 173.913 176.600 -0.478 0.000 0.956 2 K CA -0.377 55.735 56.287 -0.291 0.000 0.809 2 K CB 2.098 34.480 32.500 -0.198 0.000 1.267 2 K HN 0.701 nan 8.250 nan 0.000 0.438 3 F N 1.511 121.218 119.950 -0.404 0.000 2.421 3 F HA 0.472 4.999 4.527 0.000 0.000 0.337 3 F C 0.166 175.634 175.800 -0.553 0.000 1.105 3 F CA -0.278 57.287 58.000 -0.726 0.000 1.049 3 F CB 2.319 40.425 39.000 -1.491 0.000 1.139 3 F HN 0.309 nan 8.300 nan 0.000 0.479 4 S N 3.123 118.700 115.700 -0.205 0.000 2.526 4 S HA 0.625 5.095 4.470 0.000 0.000 0.293 4 S C -1.704 173.126 174.600 0.384 0.000 1.092 4 S CA -0.596 57.658 58.200 0.090 0.000 0.980 4 S CB 1.712 64.924 63.200 0.020 0.000 1.048 4 S HN 0.440 nan 8.310 nan 0.000 0.483 5 F N 2.369 122.525 119.950 0.345 0.000 2.539 5 F HA 0.567 5.094 4.527 0.000 0.000 0.318 5 F C -0.521 175.351 175.800 0.120 0.000 1.135 5 F CA -0.447 57.712 58.000 0.266 0.000 0.915 5 F CB 1.267 40.418 39.000 0.252 0.000 1.176 5 F HN 0.614 nan 8.300 nan 0.000 0.440 6 E N 6.014 125.835 120.200 -0.632 0.000 2.222 6 E HA 0.601 4.951 4.350 0.000 0.000 0.267 6 E C -2.282 173.905 176.600 -0.688 0.000 0.884 6 E CA -0.998 55.124 56.400 -0.463 0.000 0.764 6 E CB 2.114 31.677 29.700 -0.227 0.000 1.169 6 E HN 0.706 nan 8.360 nan 0.000 0.413 7 L N 3.355 124.346 121.223 -0.386 0.000 2.438 7 L HA 0.597 4.937 4.340 0.000 0.000 0.270 7 L C -1.115 175.678 176.870 -0.128 0.000 0.972 7 L CA -0.312 54.370 54.840 -0.262 0.000 0.831 7 L CB 1.721 43.706 42.059 -0.124 0.000 1.273 7 L HN 0.662 nan 8.230 nan 0.000 0.405 8 A N 4.498 127.258 122.820 -0.099 0.000 2.454 8 A HA 0.570 4.890 4.320 0.000 0.000 0.260 8 A C -0.407 177.151 177.584 -0.043 0.000 1.106 8 A CA 0.159 52.160 52.037 -0.060 0.000 0.780 8 A CB 0.089 19.059 19.000 -0.049 0.000 1.044 8 A HN 1.229 nan 8.150 nan 0.000 0.498 9 V N 1.707 121.600 119.914 -0.034 0.000 2.531 9 V HA 0.428 4.548 4.120 0.000 0.000 0.301 9 V C 0.031 176.114 176.094 -0.019 0.000 1.034 9 V CA -0.916 61.366 62.300 -0.030 0.000 0.865 9 V CB 1.615 33.413 31.823 -0.041 0.000 0.995 9 V HN 0.888 nan 8.190 nan 0.000 0.424 10 N N 3.666 122.357 118.700 -0.015 0.000 2.605 10 N HA 0.322 5.062 4.740 0.000 0.000 0.282 10 N C -0.283 175.225 175.510 -0.003 0.000 1.206 10 N CA 0.352 53.398 53.050 -0.008 0.000 1.074 10 N CB 0.152 38.635 38.487 -0.006 0.000 1.434 10 N HN 0.961 nan 8.380 nan 0.000 0.506 11 T N 0.977 115.531 114.554 0.000 0.000 2.677 11 T HA 0.234 4.584 4.350 0.000 0.000 0.305 11 T C -1.378 173.331 174.700 0.014 0.000 1.569 11 T CA -0.837 61.268 62.100 0.008 0.000 0.984 11 T CB 1.336 70.208 68.868 0.007 0.000 1.629 11 T HN 0.214 nan 8.240 nan 0.000 0.494 12 K N 1.099 121.513 120.400 0.023 0.000 2.156 12 K HA 0.438 4.758 4.320 0.000 0.000 0.250 12 K C 1.086 177.711 176.600 0.041 0.000 0.955 12 K CA -0.991 55.312 56.287 0.027 0.000 0.855 12 K CB 1.689 34.205 32.500 0.026 0.000 1.101 12 K HN 0.680 nan 8.250 nan 0.000 0.434 13 K N 0.607 121.033 120.400 0.043 0.000 2.097 13 K HA -0.171 4.149 4.320 0.000 0.000 0.206 13 K C 0.994 177.658 176.600 0.107 0.000 1.049 13 K CA 1.455 57.783 56.287 0.068 0.000 0.933 13 K CB -0.036 32.492 32.500 0.046 0.000 0.717 13 K HN 0.398 nan 8.250 nan 0.000 0.442 14 E N 1.493 121.741 120.200 0.081 0.000 2.110 14 E HA -0.155 4.195 4.350 0.000 0.000 0.193 14 E C 1.673 178.351 176.600 0.131 0.000 0.988 14 E CA 1.584 58.050 56.400 0.110 0.000 0.804 14 E CB -0.170 29.567 29.700 0.062 0.000 0.745 14 E HN 0.384 nan 8.360 nan 0.000 0.458 15 D N 0.263 120.715 120.400 0.086 0.000 2.097 15 D HA -0.108 4.533 4.640 0.000 0.000 0.197 15 D C 1.896 178.256 176.300 0.100 0.000 0.984 15 D CA 1.437 55.481 54.000 0.073 0.000 0.826 15 D CB -0.452 40.394 40.800 0.077 0.000 0.973 15 D HN 0.201 nan 8.370 nan 0.000 0.460 16 A N 1.349 124.219 122.820 0.083 0.000 1.883 16 A HA -0.200 4.120 4.320 0.000 0.000 0.217 16 A C 2.112 179.640 177.584 -0.094 0.000 1.186 16 A CA 1.354 53.381 52.037 -0.018 0.000 0.624 16 A CB -1.398 17.563 19.000 -0.065 0.000 0.822 16 A HN 0.488 nan 8.150 nan 0.000 0.444 17 W N 1.675 122.902 121.300 -0.122 0.000 2.387 17 W HA -0.197 4.463 4.660 0.000 0.000 0.272 17 W C 2.144 178.611 176.519 -0.087 0.000 1.224 17 W CA 2.164 59.476 57.345 -0.055 0.000 1.210 17 W CB -0.190 29.294 29.460 0.039 0.000 1.125 17 W HN 0.541 nan 8.180 nan 0.000 0.572 18 T N -2.384 112.098 114.554 -0.121 0.000 2.951 18 T HA -0.244 4.107 4.350 0.000 0.000 0.268 18 T C 1.357 175.838 174.700 -0.366 0.000 1.073 18 T CA 1.158 63.086 62.100 -0.287 0.000 1.134 18 T CB -1.039 67.659 68.868 -0.283 0.000 0.884 18 T HN 0.220 nan 8.240 nan 0.000 0.479 19 Y N -0.541 119.645 120.300 -0.190 0.000 2.546 19 Y HA 0.211 4.761 4.550 0.000 0.000 0.287 19 Y C 1.757 177.728 175.900 0.118 0.000 1.158 19 Y CA 0.067 58.148 58.100 -0.031 0.000 1.307 19 Y CB -0.046 38.347 38.460 -0.111 0.000 1.036 19 Y HN 0.216 nan 8.280 nan 0.000 0.532 20 Y N -1.236 118.965 120.300 -0.164 0.000 2.314 20 Y HA -0.069 4.481 4.550 0.000 0.000 0.294 20 Y C 2.591 177.913 175.900 -0.963 0.000 1.139 20 Y CA 0.425 58.303 58.100 -0.371 0.000 1.162 20 Y CB -0.949 37.225 38.460 -0.477 0.000 1.121 20 Y HN 0.037 nan 8.280 nan 0.000 0.529 21 S N -0.185 114.692 115.700 -1.371 0.000 2.453 21 S HA -0.081 4.389 4.470 0.000 0.000 0.231 21 S C 0.606 174.552 174.600 -1.090 0.000 1.005 21 S CA 0.369 57.360 58.200 -2.014 0.000 0.949 21 S CB -0.511 61.842 63.200 -1.412 0.000 0.774 21 S HN 0.408 nan 8.310 nan 0.000 0.510 22 Q N 1.051 120.530 119.800 -0.535 0.000 2.465 22 Q HA 0.415 4.755 4.340 0.000 0.000 0.237 22 Q C 0.549 176.402 176.000 -0.246 0.000 1.051 22 Q CA -0.350 55.286 55.803 -0.279 0.000 0.874 22 Q CB 1.520 30.151 28.738 -0.179 0.000 1.207 22 Q HN 0.096 nan 8.270 nan 0.000 0.508 23 V N 2.486 122.147 119.914 -0.422 0.000 2.370 23 V HA -0.360 3.760 4.120 0.000 0.000 0.252 23 V C 1.522 177.229 176.094 -0.644 0.000 1.068 23 V CA 1.983 63.726 62.300 -0.928 0.000 1.061 23 V CB -0.193 31.220 31.823 -0.682 0.000 0.656 23 V HN 0.773 nan 8.190 nan 0.000 0.455 24 N N -0.502 118.061 118.700 -0.228 0.000 2.453 24 N HA -0.125 4.615 4.740 0.000 0.000 0.183 24 N C 1.721 177.346 175.510 0.191 0.000 1.041 24 N CA 0.747 53.812 53.050 0.025 0.000 0.900 24 N CB -0.166 38.344 38.487 0.038 0.000 0.961 24 N HN 0.538 nan 8.380 nan 0.000 0.443 25 Q N -0.834 119.054 119.800 0.148 0.000 2.389 25 Q HA -0.013 4.327 4.340 0.000 0.000 0.204 25 Q C 1.264 177.507 176.000 0.406 0.000 0.944 25 Q CA 0.275 56.275 55.803 0.328 0.000 0.908 25 Q CB -0.181 28.757 28.738 0.333 0.000 1.002 25 Q HN 0.449 nan 8.270 nan 0.000 0.493 26 W N 0.178 121.392 121.300 -0.143 0.000 2.389 26 W HA -0.129 4.531 4.660 0.000 0.000 0.267 26 W C 1.518 177.597 176.519 -0.734 0.000 1.219 26 W CA 0.263 57.159 57.345 -0.749 0.000 1.189 26 W CB -1.082 27.870 29.460 -0.845 0.000 1.129 26 W HN 0.127 nan 8.180 nan 0.000 0.581 27 F N 0.157 120.083 119.950 -0.041 0.000 2.293 27 F HA -0.191 4.336 4.527 0.000 0.000 0.300 27 F C 2.383 178.172 175.800 -0.020 0.000 1.086 27 F CA 1.628 59.600 58.000 -0.047 0.000 1.375 27 F CB -1.216 37.779 39.000 -0.009 0.000 1.045 27 F HN -0.154 nan 8.300 nan 0.000 0.516 28 V N -1.011 119.037 119.914 0.225 0.000 2.427 28 V HA -0.176 3.944 4.120 0.000 0.000 0.248 28 V C 1.694 177.907 176.094 0.197 0.000 1.051 28 V CA 1.795 64.228 62.300 0.222 0.000 1.048 28 V CB -0.806 31.193 31.823 0.294 0.000 0.666 28 V HN 0.601 nan 8.190 nan 0.000 0.456 29 W N -0.048 121.287 121.300 0.059 0.000 2.940 29 W HA 0.470 5.130 4.660 0.000 0.000 0.297 29 W C 0.260 176.781 176.519 0.003 0.000 1.149 29 W CA -0.283 57.064 57.345 0.004 0.000 1.564 29 W CB -0.245 29.206 29.460 -0.014 0.000 1.010 29 W HN 0.208 nan 8.180 nan 0.000 0.578 30 E N 1.764 121.736 120.200 -0.379 0.000 2.001 30 E HA 0.205 4.555 4.350 0.000 0.000 0.279 30 E C 1.348 177.867 176.600 -0.136 0.000 1.045 30 E CA 0.069 56.276 56.400 -0.322 0.000 0.833 30 E CB 1.549 30.913 29.700 -0.560 0.000 1.077 30 E HN 0.195 nan 8.360 nan 0.000 0.397 31 G N 3.105 111.872 108.800 -0.054 0.000 2.422 31 G HA2 -0.219 3.741 3.960 0.000 0.000 0.218 31 G HA3 -0.219 3.741 3.960 0.000 0.000 0.218 31 G C 0.749 175.644 174.900 -0.009 0.000 1.146 31 G CA 0.386 45.477 45.100 -0.015 0.000 0.769 31 G HN 0.332 nan 8.290 nan 0.000 0.547 32 D N -0.387 119.995 120.400 -0.030 0.000 2.342 32 D HA 0.182 4.822 4.640 0.000 0.000 0.221 32 D C 0.359 176.653 176.300 -0.010 0.000 1.101 32 D CA -0.496 53.497 54.000 -0.012 0.000 0.837 32 D CB 0.322 41.111 40.800 -0.018 0.000 0.938 32 D HN 0.130 nan 8.370 nan 0.000 0.508 33 L N 0.987 122.187 121.223 -0.039 0.000 2.455 33 L HA 0.092 4.432 4.340 0.000 0.000 0.272 33 L C 1.095 178.030 176.870 0.108 0.000 1.174 33 L CA 0.828 55.618 54.840 -0.083 0.000 0.869 33 L CB 0.683 42.526 42.059 -0.359 0.000 1.130 33 L HN -0.070 nan 8.230 nan 0.000 0.474 34 E N 1.950 122.217 120.200 0.112 0.000 2.288 34 E HA 0.164 4.514 4.350 0.000 0.000 0.200 34 E C -0.329 176.452 176.600 0.303 0.000 0.880 34 E CA 0.147 56.675 56.400 0.213 0.000 0.971 34 E CB 0.606 30.368 29.700 0.104 0.000 0.954 34 E HN 0.683 nan 8.360 nan 0.000 0.489 35 Q N 0.190 120.086 119.800 0.160 0.000 2.416 35 Q HA 0.514 4.854 4.340 0.000 0.000 0.281 35 Q C -1.556 174.460 176.000 0.027 0.000 1.067 35 Q CA -0.586 55.312 55.803 0.160 0.000 0.809 35 Q CB 3.160 31.955 28.738 0.095 0.000 1.418 35 Q HN -0.027 nan 8.270 nan 0.000 0.411 36 I N 1.705 122.288 120.570 0.022 0.000 2.731 36 I HA 0.483 4.653 4.170 0.000 0.000 0.289 36 I C -1.676 174.395 176.117 -0.078 0.000 1.399 36 I CA -0.009 61.235 61.300 -0.094 0.000 1.048 36 I CB 2.013 39.808 38.000 -0.342 0.000 1.345 36 I HN 0.848 nan 8.210 nan 0.000 0.425 37 S N 6.785 122.436 115.700 -0.081 0.000 2.570 37 S HA 0.882 5.352 4.470 0.000 0.000 0.270 37 S C -1.628 172.887 174.600 -0.141 0.000 1.149 37 S CA -0.774 57.366 58.200 -0.101 0.000 0.837 37 S CB 2.761 65.918 63.200 -0.072 0.000 1.124 37 S HN 0.528 nan 8.310 nan 0.000 0.465 38 L N 0.728 121.867 121.223 -0.139 0.000 2.455 38 L HA 0.553 4.893 4.340 0.000 0.000 0.264 38 L C 0.519 177.315 176.870 -0.124 0.000 0.968 38 L CA -0.238 54.505 54.840 -0.162 0.000 0.827 38 L CB 1.923 43.924 42.059 -0.096 0.000 1.317 38 L HN 0.932 nan 8.230 nan 0.000 0.407 39 E N 2.426 122.542 120.200 -0.141 0.000 2.515 39 E HA 0.182 4.532 4.350 0.000 0.000 0.201 39 E C 0.509 177.071 176.600 -0.064 0.000 1.071 39 E CA 0.721 57.062 56.400 -0.098 0.000 0.880 39 E CB 0.264 29.902 29.700 -0.103 0.000 0.828 39 E HN 0.852 nan 8.360 nan 0.000 0.540 40 G N 0.488 109.256 108.800 -0.054 0.000 2.539 40 G HA2 0.037 3.997 3.960 0.000 0.000 0.138 40 G HA3 0.037 3.997 3.960 0.000 0.000 0.138 40 G C -1.389 173.512 174.900 0.001 0.000 1.148 40 G CA -0.881 44.205 45.100 -0.024 0.000 1.057 40 G HN 0.055 nan 8.290 nan 0.000 0.511 41 E N -0.613 119.601 120.200 0.022 0.000 2.349 41 E HA 0.492 4.842 4.350 0.000 0.000 0.265 41 E C -0.782 175.875 176.600 0.096 0.000 1.064 41 E CA -0.626 55.817 56.400 0.071 0.000 0.886 41 E CB 0.891 30.636 29.700 0.076 0.000 1.036 41 E HN 0.240 nan 8.360 nan 0.000 0.413 42 F N 3.638 123.599 119.950 0.018 0.000 2.677 42 F HA 0.102 4.629 4.527 0.000 0.000 0.358 42 F C -0.224 175.640 175.800 0.107 0.000 1.266 42 F CA 0.154 58.172 58.000 0.029 0.000 1.262 42 F CB -0.451 38.535 39.000 -0.023 0.000 1.684 42 F HN 0.225 nan 8.300 nan 0.000 0.671 43 T N -0.688 113.847 114.554 -0.032 0.000 2.906 43 T HA 0.356 4.706 4.350 0.000 0.000 0.295 43 T C -0.025 174.661 174.700 -0.023 0.000 1.061 43 T CA -1.009 61.115 62.100 0.039 0.000 1.000 43 T CB 1.268 70.180 68.868 0.072 0.000 1.103 43 T HN 0.053 nan 8.240 nan 0.000 0.486 44 T N 2.050 116.630 114.554 0.043 0.000 2.800 44 T HA 0.394 4.744 4.350 0.000 0.000 0.283 44 T C 1.632 176.349 174.700 0.027 0.000 0.999 44 T CA 1.157 63.285 62.100 0.048 0.000 1.176 44 T CB -0.321 68.594 68.868 0.078 0.000 0.973 44 T HN 1.643 nan 8.240 nan 0.000 0.519 45 G N 2.571 111.386 108.800 0.024 0.000 2.259 45 G HA2 -0.228 3.732 3.960 0.000 0.000 0.217 45 G HA3 -0.228 3.732 3.960 0.000 0.000 0.217 45 G C 0.141 175.035 174.900 -0.010 0.000 1.001 45 G CA -0.082 45.028 45.100 0.017 0.000 0.627 45 G HN 0.765 nan 8.290 nan 0.000 0.501 46 Q N 1.905 121.683 119.800 -0.038 0.000 2.330 46 Q HA 0.512 4.852 4.340 0.000 0.000 0.279 46 Q C 0.556 176.493 176.000 -0.105 0.000 1.024 46 Q CA 0.668 56.427 55.803 -0.075 0.000 0.900 46 Q CB 0.360 29.035 28.738 -0.106 0.000 1.221 46 Q HN 0.514 nan 8.270 nan 0.000 0.396 47 K N 1.463 121.772 120.400 -0.151 0.000 2.095 47 K HA 0.801 5.121 4.320 0.000 0.000 0.252 47 K C -0.257 176.075 176.600 -0.446 0.000 0.977 47 K CA -0.395 55.735 56.287 -0.262 0.000 0.900 47 K CB 1.575 33.965 32.500 -0.184 0.000 1.060 47 K HN 0.803 nan 8.250 nan 0.000 0.449 48 G N 0.554 108.860 108.800 -0.823 0.000 2.606 48 G HA2 0.443 4.403 3.960 0.000 0.000 0.300 48 G HA3 0.443 4.403 3.960 0.000 0.000 0.300 48 G C -1.583 172.800 174.900 -0.861 0.000 1.360 48 G CA -0.636 43.900 45.100 -0.940 0.000 0.783 48 G HN 0.347 nan 8.290 nan 0.000 0.484 49 K N -0.540 119.618 120.400 -0.403 0.000 2.512 49 K HA 0.730 5.050 4.320 0.000 0.000 0.263 49 K C -0.708 175.976 176.600 0.139 0.000 0.966 49 K CA -0.783 55.458 56.287 -0.076 0.000 0.851 49 K CB 2.671 35.134 32.500 -0.061 0.000 1.395 49 K HN 0.874 nan 8.250 nan 0.000 0.440 50 M N -0.586 119.117 119.600 0.172 0.000 2.562 50 M HA 0.478 4.958 4.480 0.000 0.000 0.281 50 M C -1.957 174.388 176.300 0.074 0.000 1.195 50 M CA -0.936 54.436 55.300 0.119 0.000 0.888 50 M CB 2.762 35.453 32.600 0.151 0.000 1.731 50 M HN 0.458 nan 8.290 nan 0.000 0.493 51 K N 3.090 123.512 120.400 0.037 0.000 2.443 51 K HA 0.698 5.018 4.320 0.000 0.000 0.252 51 K C -1.613 174.999 176.600 0.020 0.000 0.933 51 K CA -0.656 55.653 56.287 0.038 0.000 0.792 51 K CB 2.036 34.562 32.500 0.044 0.000 1.185 51 K HN 0.889 nan 8.250 nan 0.000 0.425 52 M N 2.064 121.675 119.600 0.019 0.000 2.537 52 M HA 0.276 4.756 4.480 0.000 0.000 0.324 52 M C -0.194 176.120 176.300 0.023 0.000 1.187 52 M CA -0.905 54.400 55.300 0.008 0.000 0.993 52 M CB 1.069 33.666 32.600 -0.004 0.000 1.666 52 M HN 0.644 nan 8.290 nan 0.000 0.461 53 E N 1.719 121.931 120.200 0.021 0.000 2.966 53 E HA -0.124 4.226 4.350 0.000 0.000 0.254 53 E C -0.446 176.168 176.600 0.024 0.000 0.923 53 E CA 1.414 57.828 56.400 0.024 0.000 0.960 53 E CB -0.148 29.563 29.700 0.018 0.000 0.901 53 E HN 0.557 nan 8.360 nan 0.000 0.525 54 D N 1.961 122.377 120.400 0.027 0.000 3.079 54 D HA -0.199 4.441 4.640 0.000 0.000 0.214 54 D C -0.503 175.818 176.300 0.035 0.000 1.145 54 D CA 1.006 55.022 54.000 0.028 0.000 0.958 54 D CB -0.582 40.233 40.800 0.025 0.000 1.117 54 D HN 0.312 nan 8.370 nan 0.000 0.416 55 M N -0.766 118.857 119.600 0.038 0.000 2.572 55 M HA 0.411 4.891 4.480 0.000 0.000 0.299 55 M C -2.422 173.906 176.300 0.048 0.000 1.205 55 M CA -1.745 53.584 55.300 0.048 0.000 0.876 55 M CB 1.966 34.599 32.600 0.054 0.000 1.728 55 M HN -0.375 nan 8.290 nan 0.000 0.458 56 P HA 0.138 nan 4.420 nan 0.000 0.272 56 P C -0.390 176.944 177.300 0.055 0.000 1.223 56 P CA -0.271 62.859 63.100 0.049 0.000 0.784 56 P CB 0.491 32.221 31.700 0.050 0.000 0.923 57 E N 0.738 120.967 120.200 0.048 0.000 2.467 57 E HA 0.072 4.422 4.350 0.000 0.000 0.264 57 E C -1.060 175.581 176.600 0.068 0.000 1.020 57 E CA 0.061 56.493 56.400 0.053 0.000 0.945 57 E CB 0.179 29.902 29.700 0.038 0.000 0.942 57 E HN 0.176 nan 8.360 nan 0.000 0.449 58 L N 3.225 124.503 121.223 0.091 0.000 2.438 58 L HA 0.492 4.832 4.340 0.000 0.000 0.270 58 L C -1.005 175.950 176.870 0.142 0.000 0.972 58 L CA -0.279 54.633 54.840 0.121 0.000 0.831 58 L CB 1.494 43.642 42.059 0.148 0.000 1.273 58 L HN 0.587 nan 8.230 nan 0.000 0.405 59 A N 4.203 127.084 122.820 0.102 0.000 2.371 59 A HA 0.672 4.992 4.320 0.000 0.000 0.257 59 A C -0.797 176.890 177.584 0.171 0.000 1.089 59 A CA 0.033 52.099 52.037 0.049 0.000 0.794 59 A CB -0.057 18.950 19.000 0.011 0.000 1.029 59 A HN 0.875 nan 8.150 nan 0.000 0.488 60 F N -0.962 119.021 119.950 0.055 0.000 2.654 60 F HA 0.761 5.288 4.527 0.000 0.000 0.308 60 F C -0.646 175.196 175.800 0.071 0.000 1.108 60 F CA -0.729 57.322 58.000 0.084 0.000 0.957 60 F CB 1.144 40.205 39.000 0.101 0.000 1.309 60 F HN 0.392 nan 8.300 nan 0.000 0.446 61 T N 3.303 118.081 114.554 0.374 0.000 2.863 61 T HA 0.555 4.906 4.350 0.000 0.000 0.285 61 T C -0.590 174.315 174.700 0.342 0.000 1.009 61 T CA -0.658 61.575 62.100 0.223 0.000 0.989 61 T CB 1.660 70.604 68.868 0.126 0.000 1.004 61 T HN 0.678 nan 8.240 nan 0.000 0.455 62 L N 3.580 124.942 121.223 0.231 0.000 2.325 62 L HA 0.239 4.579 4.340 0.000 0.000 0.284 62 L C 1.629 178.586 176.870 0.144 0.000 1.089 62 L CA -0.432 54.521 54.840 0.189 0.000 0.836 62 L CB 0.547 42.601 42.059 -0.008 0.000 1.184 62 L HN 0.619 nan 8.230 nan 0.000 0.444 63 V N -0.162 119.858 119.914 0.176 0.000 3.307 63 V HA 0.215 4.335 4.120 0.000 0.000 0.253 63 V C 0.538 176.708 176.094 0.126 0.000 1.149 63 V CA 0.330 62.710 62.300 0.133 0.000 1.112 63 V CB 0.066 31.966 31.823 0.128 0.000 0.777 63 V HN 0.866 nan 8.190 nan 0.000 0.464 64 E N 0.005 120.304 120.200 0.166 0.000 2.311 64 E HA 0.599 4.949 4.350 0.000 0.000 0.281 64 E C -2.092 174.665 176.600 0.262 0.000 0.905 64 E CA -0.474 56.028 56.400 0.170 0.000 0.778 64 E CB 2.744 32.525 29.700 0.136 0.000 1.240 64 E HN 0.098 nan 8.360 nan 0.000 0.410 65 V N 4.682 124.750 119.914 0.257 0.000 2.577 65 V HA 0.603 4.723 4.120 0.000 0.000 0.303 65 V C -0.499 175.772 176.094 0.296 0.000 1.042 65 V CA -0.702 61.838 62.300 0.399 0.000 0.872 65 V CB 1.914 33.975 31.823 0.396 0.000 0.998 65 V HN 0.656 nan 8.190 nan 0.000 0.423 66 R N 2.736 123.403 120.500 0.278 0.000 2.518 66 R HA 0.317 4.657 4.340 0.000 0.000 0.296 66 R C -0.664 175.420 176.300 -0.360 0.000 1.080 66 R CA -0.550 55.564 56.100 0.023 0.000 0.922 66 R CB 2.402 32.719 30.300 0.028 0.000 1.184 66 R HN 0.906 nan 8.270 nan 0.000 0.445 67 E N 3.312 123.174 120.200 -0.563 0.000 2.316 67 E HA 0.067 4.417 4.350 0.000 0.000 0.275 67 E C -0.639 175.601 176.600 -0.600 0.000 1.029 67 E CA -0.182 55.526 56.400 -1.154 0.000 0.871 67 E CB 0.709 29.953 29.700 -0.759 0.000 1.022 67 E HN 0.518 nan 8.360 nan 0.000 0.418 68 N N 4.648 123.019 118.700 -0.548 0.000 3.040 68 N HA 0.054 4.794 4.740 0.000 0.000 0.305 68 N C -0.210 175.162 175.510 -0.230 0.000 1.611 68 N CA -0.052 52.566 53.050 -0.720 0.000 1.049 68 N CB 0.928 39.216 38.487 -0.332 0.000 1.342 68 N HN 0.549 nan 8.380 nan 0.000 0.497 69 Q N -0.120 119.564 119.800 -0.194 0.000 2.511 69 Q HA 0.203 4.543 4.340 0.000 0.000 0.236 69 Q C 0.693 176.811 176.000 0.198 0.000 0.893 69 Q CA 0.507 56.328 55.803 0.029 0.000 0.947 69 Q CB 0.788 29.523 28.738 -0.004 0.000 1.110 69 Q HN 0.635 nan 8.270 nan 0.000 0.591 70 C N -1.238 118.235 119.300 0.288 0.000 3.292 70 C HA 0.814 5.274 4.460 0.000 0.000 0.338 70 C C -1.795 173.570 174.990 0.625 0.000 1.323 70 C CA -1.542 57.707 59.018 0.385 0.000 1.232 70 C CB 0.672 28.520 27.740 0.181 0.000 1.517 70 C HN 0.401 nan 8.230 nan 0.000 0.470 71 F N 0.245 120.410 119.950 0.358 0.000 2.641 71 F HA 0.855 5.382 4.527 0.000 0.000 0.308 71 F C -0.895 175.065 175.800 0.268 0.000 1.105 71 F CA -0.515 57.695 58.000 0.350 0.000 0.964 71 F CB 1.302 40.593 39.000 0.486 0.000 1.294 71 F HN 0.794 nan 8.300 nan 0.000 0.442 72 S N 1.504 117.357 115.700 0.255 0.000 2.549 72 S HA 0.616 5.086 4.470 0.000 0.000 0.280 72 S C -1.763 173.022 174.600 0.307 0.000 1.109 72 S CA -0.692 57.576 58.200 0.112 0.000 0.905 72 S CB 2.021 65.261 63.200 0.066 0.000 1.081 72 S HN 0.917 nan 8.310 nan 0.000 0.477 73 D N 0.202 120.781 120.400 0.299 0.000 2.547 73 D HA 0.686 5.326 4.640 0.000 0.000 0.231 73 D C -1.287 175.227 176.300 0.357 0.000 1.099 73 D CA -0.738 53.473 54.000 0.351 0.000 0.901 73 D CB 0.986 41.982 40.800 0.326 0.000 1.478 73 D HN 0.280 nan 8.370 nan 0.000 0.471 74 L N 1.245 122.676 121.223 0.347 0.000 2.362 74 L HA 0.726 5.066 4.340 0.000 0.000 0.275 74 L C -0.794 176.283 176.870 0.344 0.000 0.998 74 L CA 0.010 55.037 54.840 0.311 0.000 0.820 74 L CB 2.019 44.206 42.059 0.213 0.000 1.270 74 L HN 0.851 nan 8.230 nan 0.000 0.415 75 T N 1.785 116.559 114.554 0.366 0.000 2.893 75 T HA 0.899 5.249 4.350 0.000 0.000 0.291 75 T C -0.437 174.423 174.700 0.266 0.000 1.028 75 T CA -0.560 61.738 62.100 0.331 0.000 0.995 75 T CB 1.686 70.781 68.868 0.379 0.000 1.051 75 T HN 0.824 nan 8.240 nan 0.000 0.470 76 A N 2.250 125.195 122.820 0.210 0.000 2.301 76 A HA 0.781 5.101 4.320 0.000 0.000 0.298 76 A C 0.686 178.380 177.584 0.183 0.000 1.185 76 A CA -0.384 51.753 52.037 0.166 0.000 0.830 76 A CB 0.113 19.181 19.000 0.113 0.000 1.112 76 A HN 1.399 nan 8.150 nan 0.000 0.508 77 T N -0.775 113.887 114.554 0.179 0.000 2.831 77 T HA 0.655 5.005 4.350 0.000 0.000 0.287 77 T C -2.523 172.184 174.700 0.010 0.000 1.070 77 T CA -1.445 60.764 62.100 0.182 0.000 1.010 77 T CB 1.172 70.286 68.868 0.410 0.000 1.264 77 T HN 0.166 nan 8.240 nan 0.000 0.532 78 P HA 0.225 nan 4.420 nan 0.000 0.236 78 P C -0.246 176.632 177.300 -0.704 0.000 1.172 78 P CA 0.589 63.441 63.100 -0.413 0.000 0.759 78 P CB -0.298 31.086 31.700 -0.526 0.000 0.843 79 F N -1.120 118.675 119.950 -0.259 0.000 2.835 79 F HA 0.458 4.986 4.527 0.000 0.000 0.342 79 F C 1.458 177.238 175.800 -0.034 0.000 1.202 79 F CA 0.002 57.904 58.000 -0.163 0.000 1.240 79 F CB 0.302 39.174 39.000 -0.214 0.000 1.005 79 F HN -0.068 nan 8.300 nan 0.000 0.507 80 G N 1.030 109.876 108.800 0.077 0.000 2.660 80 G HA2 -0.248 3.712 3.960 0.000 0.000 0.215 80 G HA3 -0.248 3.712 3.960 0.000 0.000 0.215 80 G C -0.588 174.391 174.900 0.132 0.000 1.345 80 G CA -0.943 44.210 45.100 0.087 0.000 0.877 80 G HN 0.339 nan 8.290 nan 0.000 0.549 81 N N -0.752 118.018 118.700 0.115 0.000 2.514 81 N HA 0.421 5.161 4.740 0.000 0.000 0.277 81 N C -0.149 175.437 175.510 0.128 0.000 1.126 81 N CA -0.485 52.645 53.050 0.133 0.000 0.978 81 N CB 1.716 40.269 38.487 0.110 0.000 1.106 81 N HN 0.454 nan 8.380 nan 0.000 0.461 82 V N 2.962 122.964 119.914 0.148 0.000 2.427 82 V HA 0.290 4.410 4.120 0.000 0.000 0.286 82 V C -0.217 175.858 176.094 -0.031 0.000 1.034 82 V CA -0.695 61.610 62.300 0.009 0.000 0.893 82 V CB 1.407 33.202 31.823 -0.046 0.000 0.982 82 V HN 0.435 nan 8.190 nan 0.000 0.452 83 L N 5.997 127.128 121.223 -0.154 0.000 2.287 83 L HA 0.624 4.964 4.340 0.000 0.000 0.287 83 L C -0.951 175.768 176.870 -0.252 0.000 1.022 83 L CA 0.212 55.013 54.840 -0.065 0.000 0.814 83 L CB 0.843 42.883 42.059 -0.031 0.000 1.217 83 L HN 0.462 nan 8.230 nan 0.000 0.420 84 F N 3.421 123.319 119.950 -0.087 0.000 2.415 84 F HA 0.487 5.014 4.527 0.000 0.000 0.348 84 F C 0.477 175.991 175.800 -0.476 0.000 1.119 84 F CA -0.501 57.346 58.000 -0.256 0.000 1.069 84 F CB 1.149 40.017 39.000 -0.221 0.000 1.124 84 F HN 0.448 nan 8.300 nan 0.000 0.472 85 E N 1.899 121.818 120.200 -0.467 0.000 2.195 85 E HA 0.438 4.788 4.350 0.000 0.000 0.271 85 E C -1.435 174.572 176.600 -0.989 0.000 0.923 85 E CA -1.072 54.998 56.400 -0.550 0.000 0.790 85 E CB 1.534 31.081 29.700 -0.256 0.000 1.155 85 E HN 0.559 nan 8.360 nan 0.000 0.402 86 H N 0.920 119.613 119.070 -0.629 0.000 3.013 86 H HA 0.303 4.859 4.556 0.000 0.000 0.326 86 H C -1.100 174.050 175.328 -0.297 0.000 0.973 86 H CA -0.617 54.993 56.048 -0.730 0.000 1.369 86 H CB 1.058 29.855 29.762 -1.608 0.000 1.598 86 H HN 0.288 nan 8.280 nan 0.000 0.518 87 E N 3.209 123.453 120.200 0.072 0.000 2.187 87 E HA 0.449 4.799 4.350 0.000 0.000 0.268 87 E C -0.474 176.267 176.600 0.235 0.000 0.896 87 E CA -0.691 55.796 56.400 0.145 0.000 0.766 87 E CB 2.541 32.284 29.700 0.072 0.000 1.142 87 E HN 0.456 nan 8.360 nan 0.000 0.408 88 I N 4.122 124.846 120.570 0.257 0.000 2.336 88 I HA 0.316 4.486 4.170 0.000 0.000 0.292 88 I C -0.650 175.536 176.117 0.115 0.000 0.991 88 I CA -0.599 60.827 61.300 0.208 0.000 1.227 88 I CB 0.647 38.797 38.000 0.251 0.000 1.366 88 I HN 0.284 nan 8.210 nan 0.000 0.466 89 L N 6.379 127.647 121.223 0.074 0.000 2.381 89 L HA 0.433 4.773 4.340 0.000 0.000 0.274 89 L C -0.225 176.659 176.870 0.025 0.000 0.988 89 L CA -0.714 54.150 54.840 0.040 0.000 0.824 89 L CB 1.717 43.791 42.059 0.024 0.000 1.263 89 L HN 0.530 nan 8.230 nan 0.000 0.410 90 E N 2.831 123.042 120.200 0.018 0.000 2.257 90 E HA 0.174 4.524 4.350 0.000 0.000 0.278 90 E C -0.806 175.795 176.600 0.002 0.000 1.049 90 E CA -0.143 56.263 56.400 0.010 0.000 0.876 90 E CB 0.957 30.661 29.700 0.007 0.000 1.035 90 E HN 0.539 nan 8.360 nan 0.000 0.419 91 N N 3.476 122.175 118.700 -0.001 0.000 2.515 91 N HA 0.103 4.843 4.740 0.000 0.000 0.279 91 N C -1.857 173.650 175.510 -0.005 0.000 1.164 91 N CA -1.610 51.436 53.050 -0.006 0.000 0.982 91 N CB 0.991 39.472 38.487 -0.011 0.000 1.170 91 N HN 0.227 nan 8.380 nan 0.000 0.474 92 P HA -0.078 nan 4.420 nan 0.000 0.230 92 P C -0.246 177.051 177.300 -0.006 0.000 1.158 92 P CA 0.967 64.064 63.100 -0.006 0.000 0.769 92 P CB 0.070 31.766 31.700 -0.007 0.000 0.807 93 D N -1.999 118.398 120.400 -0.006 0.000 2.427 93 D HA 0.170 4.810 4.640 0.000 0.000 0.224 93 D C 1.429 177.727 176.300 -0.004 0.000 1.157 93 D CA 0.050 54.047 54.000 -0.006 0.000 0.828 93 D CB -0.542 40.254 40.800 -0.007 0.000 0.974 93 D HN 0.170 nan 8.370 nan 0.000 0.498 94 G N 0.006 108.804 108.800 -0.003 0.000 2.498 94 G HA2 -0.326 3.634 3.960 0.000 0.000 0.229 94 G HA3 -0.326 3.634 3.960 0.000 0.000 0.229 94 G C 0.667 175.566 174.900 -0.001 0.000 1.156 94 G CA 0.346 45.445 45.100 -0.001 0.000 0.680 94 G HN 0.610 nan 8.290 nan 0.000 0.512 95 T N 1.917 116.469 114.554 -0.003 0.000 2.856 95 T HA 0.418 4.769 4.350 0.000 0.000 0.329 95 T C 0.958 175.656 174.700 -0.004 0.000 1.094 95 T CA 0.795 62.892 62.100 -0.005 0.000 1.112 95 T CB -0.018 68.844 68.868 -0.010 0.000 1.009 95 T HN 1.134 nan 8.240 nan 0.000 0.550 96 I N -0.416 120.152 120.570 -0.003 0.000 2.982 96 I HA 0.791 4.961 4.170 0.000 0.000 0.312 96 I C -0.208 175.904 176.117 -0.009 0.000 1.041 96 I CA -0.847 60.454 61.300 0.001 0.000 1.053 96 I CB 2.271 40.280 38.000 0.015 0.000 1.248 96 I HN 0.360 nan 8.210 nan 0.000 0.471 97 S N 2.773 118.471 115.700 -0.003 0.000 2.513 97 S HA 0.687 5.157 4.470 0.000 0.000 0.299 97 S C -0.657 173.950 174.600 0.012 0.000 1.087 97 S CA -0.675 57.514 58.200 -0.018 0.000 1.012 97 S CB 1.575 64.756 63.200 -0.032 0.000 1.044 97 S HN 0.441 nan 8.310 nan 0.000 0.485 98 L N 3.172 124.391 121.223 -0.006 0.000 2.313 98 L HA 0.612 4.952 4.340 0.000 0.000 0.283 98 L C 0.095 176.985 176.870 0.033 0.000 1.013 98 L CA -0.529 54.343 54.840 0.053 0.000 0.816 98 L CB 1.395 43.460 42.059 0.010 0.000 1.236 98 L HN 0.432 nan 8.230 nan 0.000 0.419 99 R N 3.191 123.770 120.500 0.131 0.000 2.409 99 R HA 0.424 4.765 4.340 0.000 0.000 0.313 99 R C -1.190 175.275 176.300 0.275 0.000 0.953 99 R CA -0.550 55.624 56.100 0.123 0.000 0.849 99 R CB 0.970 31.300 30.300 0.052 0.000 1.171 99 R HN 0.696 nan 8.270 nan 0.000 0.458 100 H N 1.756 120.875 119.070 0.083 0.000 2.476 100 H HA 0.366 4.922 4.556 0.000 0.000 0.328 100 H C -0.614 174.768 175.328 0.090 0.000 1.073 100 H CA -0.809 55.253 56.048 0.022 0.000 1.229 100 H CB 2.091 31.912 29.762 0.099 0.000 1.432 100 H HN 0.503 nan 8.280 nan 0.000 0.477 101 S N 2.149 117.864 115.700 0.025 0.000 2.570 101 S HA 0.452 4.922 4.470 0.000 0.000 0.286 101 S C -0.537 174.014 174.600 -0.082 0.000 1.099 101 S CA -0.876 57.336 58.200 0.020 0.000 0.913 101 S CB 2.235 65.406 63.200 -0.049 0.000 1.085 101 S HN 0.504 nan 8.310 nan 0.000 0.480 102 V N -0.174 119.693 119.914 -0.078 0.000 2.709 102 V HA 1.005 5.125 4.120 0.000 0.000 0.308 102 V C -0.625 175.364 176.094 -0.174 0.000 1.062 102 V CA -0.679 61.474 62.300 -0.244 0.000 0.901 102 V CB 1.321 32.972 31.823 -0.286 0.000 1.003 102 V HN 0.985 nan 8.190 nan 0.000 0.425 103 S N 4.793 120.362 115.700 -0.218 0.000 2.588 103 S HA 0.972 5.442 4.470 0.000 0.000 0.275 103 S C -0.991 173.550 174.600 -0.098 0.000 1.130 103 S CA -0.726 57.395 58.200 -0.131 0.000 0.855 103 S CB 1.907 65.037 63.200 -0.116 0.000 1.116 103 S HN 2.111 nan 8.310 nan 0.000 0.472 104 L N -2.048 119.150 121.223 -0.041 0.000 2.502 104 L HA 0.939 5.280 4.340 0.000 0.000 0.253 104 L C -0.925 175.954 176.870 0.015 0.000 1.070 104 L CA -0.664 54.185 54.840 0.014 0.000 0.871 104 L CB 1.064 43.173 42.059 0.084 0.000 1.487 104 L HN 0.624 nan 8.230 nan 0.000 0.408 105 T N 0.753 115.332 114.554 0.042 0.000 2.791 105 T HA 0.560 4.910 4.350 0.000 0.000 0.288 105 T C -1.398 173.336 174.700 0.057 0.000 0.999 105 T CA 0.155 62.274 62.100 0.033 0.000 0.952 105 T CB 0.565 69.449 68.868 0.027 0.000 0.938 105 T HN 0.742 nan 8.240 nan 0.000 0.444 106 D N 1.472 121.899 120.400 0.045 0.000 2.389 106 D HA 0.353 4.993 4.640 0.000 0.000 0.256 106 D C 1.051 177.372 176.300 0.036 0.000 1.239 106 D CA -0.398 53.640 54.000 0.063 0.000 0.925 106 D CB 0.976 41.826 40.800 0.083 0.000 1.145 106 D HN 0.255 nan 8.370 nan 0.000 0.542 107 S N 1.913 117.632 115.700 0.031 0.000 2.402 107 S HA -0.166 4.304 4.470 0.000 0.000 0.233 107 S C 1.170 175.780 174.600 0.017 0.000 1.030 107 S CA 1.036 59.247 58.200 0.017 0.000 1.003 107 S CB 0.016 63.225 63.200 0.015 0.000 0.813 107 S HN 0.588 nan 8.310 nan 0.000 0.477 108 D N 0.318 120.734 120.400 0.027 0.000 2.249 108 D HA 0.027 4.668 4.640 0.000 0.000 0.205 108 D C 0.458 176.770 176.300 0.022 0.000 0.962 108 D CA 0.681 54.697 54.000 0.026 0.000 0.860 108 D CB -0.315 40.508 40.800 0.038 0.000 0.955 108 D HN 0.206 nan 8.370 nan 0.000 0.505 109 T N 1.166 115.734 114.554 0.023 0.000 4.056 109 T HA -0.153 4.198 4.350 0.000 0.000 0.356 109 T C 0.410 175.120 174.700 0.017 0.000 0.757 109 T CA 0.831 62.937 62.100 0.010 0.000 1.949 109 T CB -1.960 66.904 68.868 -0.006 0.000 1.834 109 T HN 0.396 nan 8.240 nan 0.000 0.846 110 T N -1.539 113.037 114.554 0.036 0.000 2.788 110 T HA 0.504 4.854 4.350 0.000 0.000 0.287 110 T C 1.290 176.007 174.700 0.029 0.000 1.007 110 T CA -0.067 62.060 62.100 0.044 0.000 1.005 110 T CB 1.377 70.295 68.868 0.084 0.000 1.012 110 T HN 0.312 nan 8.240 nan 0.000 0.530 111 E N 0.480 120.700 120.200 0.033 0.000 2.106 111 E HA -0.130 4.220 4.350 0.000 0.000 0.192 111 E C 1.754 178.362 176.600 0.013 0.000 0.984 111 E CA 1.378 57.793 56.400 0.025 0.000 0.806 111 E CB -0.465 29.254 29.700 0.032 0.000 0.750 111 E HN 0.749 nan 8.360 nan 0.000 0.458 112 E N 0.640 120.866 120.200 0.043 0.000 2.049 112 E HA -0.157 4.194 4.350 0.000 0.000 0.198 112 E C 2.017 178.437 176.600 -0.299 0.000 1.007 112 E CA 1.866 58.291 56.400 0.042 0.000 0.809 112 E CB -0.718 29.154 29.700 0.287 0.000 0.749 112 E HN 0.431 nan 8.360 nan 0.000 0.450 113 A N 0.756 123.385 122.820 -0.318 0.000 1.902 113 A HA -0.149 4.171 4.320 0.000 0.000 0.217 113 A C 2.240 179.687 177.584 -0.230 0.000 1.181 113 A CA 1.207 52.913 52.037 -0.553 0.000 0.623 113 A CB -0.740 18.178 19.000 -0.135 0.000 0.818 113 A HN 0.278 nan 8.150 nan 0.000 0.443 114 L N -0.665 120.510 121.223 -0.080 0.000 1.989 114 L HA -0.219 4.121 4.340 0.000 0.000 0.211 114 L C 2.930 179.820 176.870 0.033 0.000 1.071 114 L CA 1.763 56.615 54.840 0.020 0.000 0.749 114 L CB -0.572 41.507 42.059 0.034 0.000 0.890 114 L HN 0.442 nan 8.230 nan 0.000 0.431 115 A N -0.732 122.086 122.820 -0.004 0.000 1.933 115 A HA -0.294 4.026 4.320 0.000 0.000 0.218 115 A C 2.063 179.639 177.584 -0.013 0.000 1.175 115 A CA 1.608 53.647 52.037 0.003 0.000 0.628 115 A CB -0.864 18.149 19.000 0.022 0.000 0.814 115 A HN 0.543 nan 8.150 nan 0.000 0.444 116 F N 0.106 119.917 119.950 -0.232 0.000 2.146 116 F HA -0.076 4.451 4.527 0.000 0.000 0.298 116 F C 1.877 177.583 175.800 -0.156 0.000 1.096 116 F CA 1.464 59.318 58.000 -0.243 0.000 1.275 116 F CB -0.192 38.452 39.000 -0.593 0.000 1.008 116 F HN 0.167 nan 8.300 nan 0.000 0.480 117 L N 0.168 121.299 121.223 -0.154 0.000 2.056 117 L HA -0.205 4.135 4.340 0.000 0.000 0.207 117 L C 2.508 179.212 176.870 -0.277 0.000 1.078 117 L CA 1.681 56.424 54.840 -0.161 0.000 0.749 117 L CB -0.517 41.613 42.059 0.118 0.000 0.901 117 L HN 0.154 nan 8.230 nan 0.000 0.433 118 K N -0.376 119.862 120.400 -0.271 0.000 2.063 118 K HA -0.296 4.024 4.320 0.000 0.000 0.208 118 K C 2.115 178.530 176.600 -0.308 0.000 1.048 118 K CA 1.654 57.655 56.287 -0.477 0.000 0.928 118 K CB -0.020 32.350 32.500 -0.217 0.000 0.713 118 K HN 0.111 nan 8.250 nan 0.000 0.442 119 Q N 1.200 120.861 119.800 -0.231 0.000 2.030 119 Q HA -0.130 4.210 4.340 0.000 0.000 0.204 119 Q C 1.822 177.696 176.000 -0.209 0.000 0.986 119 Q CA 2.093 57.781 55.803 -0.192 0.000 0.843 119 Q CB -0.345 28.299 28.738 -0.157 0.000 0.904 119 Q HN 0.493 nan 8.270 nan 0.000 0.420 120 I N -0.236 120.169 120.570 -0.275 0.000 2.264 120 I HA -0.228 3.942 4.170 0.000 0.000 0.248 120 I C 1.894 177.962 176.117 -0.081 0.000 1.111 120 I CA 1.109 62.303 61.300 -0.176 0.000 1.382 120 I CB -0.353 37.513 38.000 -0.223 0.000 1.060 120 I HN 0.200 nan 8.210 nan 0.000 0.418 121 F N 1.599 121.362 119.950 -0.311 0.000 2.661 121 F HA 0.110 4.637 4.527 0.000 0.000 0.298 121 F C 2.251 177.896 175.800 -0.258 0.000 1.137 121 F CA 0.464 58.286 58.000 -0.296 0.000 1.454 121 F CB -0.187 38.486 39.000 -0.546 0.000 1.103 121 F HN -0.048 nan 8.300 nan 0.000 0.577 122 A N 0.656 123.286 122.820 -0.317 0.000 1.933 122 A HA -0.211 4.109 4.320 0.000 0.000 0.218 122 A C 1.502 178.865 177.584 -0.368 0.000 1.175 122 A CA 1.901 53.741 52.037 -0.328 0.000 0.628 122 A CB -0.913 17.968 19.000 -0.198 0.000 0.814 122 A HN 0.547 nan 8.150 nan 0.000 0.444 123 D N -1.456 118.765 120.400 -0.298 0.000 2.363 123 D HA 0.197 4.837 4.640 0.000 0.000 0.214 123 D C 1.013 177.146 176.300 -0.280 0.000 1.093 123 D CA 0.227 54.075 54.000 -0.253 0.000 0.837 123 D CB -0.065 40.647 40.800 -0.147 0.000 0.948 123 D HN 0.119 nan 8.370 nan 0.000 0.507 124 V N 1.011 120.678 119.914 -0.411 0.000 2.407 124 V HA -0.113 4.007 4.120 0.000 0.000 0.248 124 V C -0.456 175.375 176.094 -0.438 0.000 1.055 124 V CA 1.527 63.630 62.300 -0.330 0.000 1.049 124 V CB -1.197 30.405 31.823 -0.369 0.000 0.662 124 V HN 0.234 nan 8.190 nan 0.000 0.455 125 P HA -0.184 nan 4.420 nan 0.000 0.217 125 P C 1.672 178.626 177.300 -0.577 0.000 1.150 125 P CA 1.677 64.078 63.100 -1.165 0.000 0.832 125 P CB -0.008 30.894 31.700 -1.330 0.000 0.787 126 E N -0.563 119.416 120.200 -0.367 0.000 2.072 126 E HA -0.154 4.196 4.350 0.000 0.000 0.190 126 E C 2.132 178.672 176.600 -0.101 0.000 0.982 126 E CA 1.429 57.713 56.400 -0.193 0.000 0.803 126 E CB -1.019 28.592 29.700 -0.149 0.000 0.755 126 E HN 0.028 nan 8.360 nan 0.000 0.453 127 S N 0.254 115.914 115.700 -0.067 0.000 2.365 127 S HA -0.166 4.305 4.470 0.000 0.000 0.225 127 S C 2.085 176.713 174.600 0.047 0.000 1.039 127 S CA 1.647 59.894 58.200 0.078 0.000 1.033 127 S CB -0.436 62.880 63.200 0.194 0.000 0.887 127 S HN 0.291 nan 8.310 nan 0.000 0.447 128 V N 1.491 121.359 119.914 -0.077 0.000 2.427 128 V HA -0.028 4.092 4.120 0.000 0.000 0.248 128 V C 2.766 178.825 176.094 -0.058 0.000 1.051 128 V CA 1.716 63.925 62.300 -0.151 0.000 1.048 128 V CB -1.549 30.235 31.823 -0.065 0.000 0.666 128 V HN 0.646 nan 8.190 nan 0.000 0.456 129 G N -0.219 108.563 108.800 -0.030 0.000 2.422 129 G HA2 -0.227 3.733 3.960 0.000 0.000 0.218 129 G HA3 -0.227 3.733 3.960 0.000 0.000 0.218 129 G C 1.669 176.550 174.900 -0.032 0.000 1.146 129 G CA 0.698 45.788 45.100 -0.016 0.000 0.769 129 G HN 0.472 nan 8.290 nan 0.000 0.547 130 K N -0.658 119.727 120.400 -0.025 0.000 2.097 130 K HA 0.048 4.368 4.320 0.000 0.000 0.205 130 K C 2.316 178.875 176.600 -0.070 0.000 1.050 130 K CA 0.471 56.748 56.287 -0.016 0.000 0.938 130 K CB -0.214 32.310 32.500 0.040 0.000 0.718 130 K HN 0.147 nan 8.250 nan 0.000 0.442 131 L N 1.783 122.942 121.223 -0.108 0.000 2.046 131 L HA -0.170 4.170 4.340 0.000 0.000 0.208 131 L C 2.255 178.997 176.870 -0.212 0.000 1.077 131 L CA 1.766 56.456 54.840 -0.251 0.000 0.747 131 L CB -0.718 41.141 42.059 -0.333 0.000 0.896 131 L HN 0.038 nan 8.230 nan 0.000 0.432 132 K N -0.392 119.929 120.400 -0.131 0.000 2.001 132 K HA -0.234 4.086 4.320 0.000 0.000 0.214 132 K C 2.059 178.616 176.600 -0.073 0.000 1.050 132 K CA 1.950 58.186 56.287 -0.085 0.000 0.934 132 K CB -0.394 32.079 32.500 -0.045 0.000 0.718 132 K HN 0.370 nan 8.250 nan 0.000 0.443 133 Q N -0.393 119.371 119.800 -0.060 0.000 2.112 133 Q HA -0.163 4.177 4.340 0.000 0.000 0.206 133 Q C 2.054 178.023 176.000 -0.052 0.000 0.987 133 Q CA 1.493 57.271 55.803 -0.043 0.000 0.858 133 Q CB -0.127 28.593 28.738 -0.031 0.000 0.905 133 Q HN 0.378 nan 8.270 nan 0.000 0.420 134 I N 0.331 120.843 120.570 -0.095 0.000 2.286 134 I HA -0.213 3.957 4.170 0.000 0.000 0.245 134 I C 2.156 178.229 176.117 -0.074 0.000 1.104 134 I CA 1.243 62.477 61.300 -0.109 0.000 1.397 134 I CB -0.745 37.098 38.000 -0.261 0.000 1.072 134 I HN 0.265 nan 8.210 nan 0.000 0.417 135 L N 0.110 121.270 121.223 -0.105 0.000 2.217 135 L HA -0.089 4.251 4.340 0.000 0.000 0.211 135 L C 0.683 177.553 176.870 -0.000 0.000 1.107 135 L CA 0.777 55.600 54.840 -0.029 0.000 0.783 135 L CB -0.187 41.839 42.059 -0.056 0.000 0.919 135 L HN 0.177 nan 8.230 nan 0.000 0.442 136 E N 0.773 120.963 120.200 -0.016 0.000 2.206 136 E HA 0.158 4.508 4.350 0.000 0.000 0.244 136 E C -0.252 176.349 176.600 0.002 0.000 1.055 136 E CA -0.176 56.221 56.400 -0.005 0.000 0.970 136 E CB 0.355 30.047 29.700 -0.012 0.000 1.256 136 E HN 0.257 nan 8.360 nan 0.000 0.456 137 T N 0.000 114.562 114.554 0.013 0.000 3.816 137 T HA 0.000 4.350 4.350 0.000 0.000 0.228 137 T CA 0.000 62.110 62.100 0.016 0.000 1.349 137 T CB 0.000 68.882 68.868 0.023 0.000 0.612 137 T HN 0.000 nan 8.240 nan 0.000 0.658