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 3nec_1_C DATA FIRST_RESID -2 DATA SEQUENCE GSHXSDWDPV VKEWLVDTGY CCAGGIANAE DGVVFAAAAD DDDGWSKLYK DATA SEQUENCE DDHEEDTIGE DGNACGKVSI NEASTIKAAV DDGSAPNGVW IGGQKYKVVR DATA SEQUENCE PEKGFEYNDC TFDITXCARS KGGAHLIKTP NGSIVIALYD EEKEQDKGNS DATA SEQUENCE RTSALAFAEY LHQSGY 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 -2 G HA3 0.000 3.946 3.960 -0.023 0.000 0.244 -2 G C 0.000 174.459 174.900 -0.734 0.000 0.946 -2 G CA 0.000 44.899 45.100 -0.335 0.000 0.502 -1 S N -0.885 114.490 115.700 -0.543 0.000 2.524 -1 S HA 0.325 4.781 4.470 -0.023 0.000 0.215 -1 S C 0.791 175.147 174.600 -0.406 0.000 0.986 -1 S CA 1.163 59.076 58.200 -0.477 0.000 0.911 -1 S CB -0.740 62.356 63.200 -0.174 0.000 0.805 -1 S HN 0.861 nan 8.310 nan 0.000 0.501 3 D N 0.655 120.970 120.400 -0.141 0.000 2.551 3 D HA 0.274 4.900 4.640 -0.023 0.000 0.223 3 D C 0.062 176.368 176.300 0.011 0.000 1.144 3 D CA -0.166 53.835 54.000 0.002 0.000 1.025 3 D CB -0.147 40.655 40.800 0.004 0.000 1.085 3 D HN 0.526 nan 8.370 nan 0.000 0.506 4 W N 1.072 122.477 121.300 0.176 0.000 2.576 4 W HA -0.005 4.640 4.660 -0.025 0.000 0.270 4 W C 1.798 178.396 176.519 0.132 0.000 1.255 4 W CA -0.229 57.218 57.345 0.170 0.000 1.314 4 W CB 0.329 29.923 29.460 0.223 0.000 1.101 4 W HN 0.206 nan 8.180 nan 0.000 0.595 5 D N 0.281 120.890 120.400 0.347 0.000 2.123 5 D HA -0.177 4.449 4.640 -0.023 0.000 0.196 5 D C -0.579 175.811 176.300 0.149 0.000 0.992 5 D CA 1.519 55.648 54.000 0.214 0.000 0.833 5 D CB -1.939 39.004 40.800 0.238 0.000 0.954 5 D HN 0.110 nan 8.370 nan 0.000 0.455 6 P HA -0.051 nan 4.420 nan 0.000 0.221 6 P C 1.687 179.060 177.300 0.122 0.000 1.150 6 P CA 0.538 63.699 63.100 0.101 0.000 0.800 6 P CB 0.176 31.926 31.700 0.085 0.000 0.787 7 V N -0.537 119.497 119.914 0.200 0.000 2.323 7 V HA -0.171 3.935 4.120 -0.023 0.000 0.244 7 V C 2.480 178.711 176.094 0.228 0.000 1.041 7 V CA 1.547 64.034 62.300 0.312 0.000 1.025 7 V CB -1.211 30.875 31.823 0.438 0.000 0.656 7 V HN -0.050 nan 8.190 nan 0.000 0.451 8 V N 0.179 120.190 119.914 0.162 0.000 2.287 8 V HA -0.354 3.752 4.120 -0.023 0.000 0.248 8 V C 2.448 178.463 176.094 -0.131 0.000 1.053 8 V CA 2.549 64.788 62.300 -0.102 0.000 1.027 8 V CB -0.731 31.080 31.823 -0.020 0.000 0.646 8 V HN 0.561 nan 8.190 nan 0.000 0.447 9 K N 0.389 120.768 120.400 -0.034 0.000 2.009 9 K HA -0.267 4.039 4.320 -0.023 0.000 0.210 9 K C 2.269 178.832 176.600 -0.061 0.000 1.049 9 K CA 2.162 58.423 56.287 -0.043 0.000 0.929 9 K CB -0.218 32.276 32.500 -0.011 0.000 0.714 9 K HN 0.793 nan 8.250 nan 0.000 0.440 10 E N -1.169 119.005 120.200 -0.043 0.000 2.150 10 E HA -0.201 4.135 4.350 -0.023 0.000 0.193 10 E C 1.806 178.288 176.600 -0.196 0.000 0.985 10 E CA 0.999 57.331 56.400 -0.113 0.000 0.814 10 E CB -0.413 29.217 29.700 -0.118 0.000 0.752 10 E HN 0.450 nan 8.360 nan 0.000 0.466 11 W N 0.923 122.042 121.300 -0.302 0.000 2.494 11 W HA 0.220 4.871 4.660 -0.015 0.000 0.286 11 W C 2.138 178.474 176.519 -0.305 0.000 1.218 11 W CA 0.405 57.524 57.345 -0.376 0.000 1.313 11 W CB 0.203 29.178 29.460 -0.808 0.000 1.105 11 W HN -0.008 nan 8.180 nan 0.000 0.561 12 L N -1.691 119.471 121.223 -0.102 0.000 2.537 12 L HA 0.076 4.402 4.340 -0.023 0.000 0.224 12 L C 1.572 178.434 176.870 -0.015 0.000 1.065 12 L CA 0.172 54.985 54.840 -0.045 0.000 0.860 12 L CB -0.285 41.713 42.059 -0.101 0.000 1.086 12 L HN -0.198 nan 8.230 nan 0.000 0.482 13 V N -1.163 118.720 119.914 -0.051 0.000 2.806 13 V HA -0.016 4.090 4.120 -0.023 0.000 0.239 13 V C 1.720 177.772 176.094 -0.069 0.000 1.113 13 V CA 0.838 63.109 62.300 -0.048 0.000 1.137 13 V CB 0.049 31.842 31.823 -0.050 0.000 0.865 13 V HN 0.197 nan 8.190 nan 0.000 0.482 14 D N 1.259 121.609 120.400 -0.083 0.000 2.144 14 D HA -0.149 4.477 4.640 -0.023 0.000 0.199 14 D C 2.264 178.486 176.300 -0.130 0.000 0.984 14 D CA 2.072 56.011 54.000 -0.101 0.000 0.834 14 D CB -0.336 40.398 40.800 -0.111 0.000 0.955 14 D HN 0.600 nan 8.370 nan 0.000 0.465 15 T N -3.075 111.405 114.554 -0.123 0.000 3.051 15 T HA 0.147 4.483 4.350 -0.023 0.000 0.269 15 T C 1.769 176.221 174.700 -0.413 0.000 1.127 15 T CA 1.112 63.120 62.100 -0.154 0.000 1.107 15 T CB 0.045 68.940 68.868 0.044 0.000 0.898 15 T HN 0.245 nan 8.240 nan 0.000 0.517 16 G N 0.387 109.006 108.800 -0.302 0.000 2.175 16 G HA2 -0.300 3.646 3.960 -0.023 0.000 0.244 16 G HA3 -0.300 3.646 3.960 -0.023 0.000 0.244 16 G C 0.530 175.227 174.900 -0.340 0.000 0.982 16 G CA 0.264 45.155 45.100 -0.348 0.000 0.641 16 G HN 0.599 nan 8.290 nan 0.000 0.527 17 Y N -0.009 120.291 120.300 -0.001 0.000 2.517 17 Y HA 0.412 4.955 4.550 -0.012 0.000 0.281 17 Y C 1.830 177.757 175.900 0.045 0.000 1.125 17 Y CA 0.063 58.169 58.100 0.011 0.000 1.283 17 Y CB 0.143 38.600 38.460 -0.004 0.000 1.042 17 Y HN 0.357 nan 8.280 nan 0.000 0.547 18 C N -0.640 118.757 119.300 0.161 0.000 2.563 18 C HA 0.307 4.753 4.460 -0.023 0.000 0.314 18 C C 1.690 176.723 174.990 0.072 0.000 1.199 18 C CA -1.517 57.587 59.018 0.143 0.000 1.564 18 C CB 0.596 28.412 27.740 0.125 0.000 2.173 18 C HN 0.650 nan 8.230 nan 0.000 0.485 19 C N 0.502 119.845 119.300 0.071 0.000 2.563 19 C HA 0.583 5.029 4.460 -0.023 0.000 0.268 19 C C 0.848 175.841 174.990 0.004 0.000 1.365 19 C CA 0.437 59.472 59.018 0.028 0.000 1.754 19 C CB -1.730 26.027 27.740 0.029 0.000 1.932 19 C HN 1.137 nan 8.230 nan 0.000 0.536 20 A N -0.844 121.977 122.820 0.001 0.000 2.586 20 A HA 0.807 5.113 4.320 -0.023 0.000 0.291 20 A C -0.465 177.091 177.584 -0.047 0.000 1.062 20 A CA 0.289 52.306 52.037 -0.034 0.000 0.666 20 A CB 0.360 19.336 19.000 -0.039 0.000 1.281 20 A HN 1.512 nan 8.150 nan 0.000 0.421 21 G N -1.456 107.288 108.800 -0.093 0.000 2.600 21 G HA2 0.940 4.886 3.960 -0.023 0.000 0.293 21 G HA3 0.940 4.886 3.960 -0.023 0.000 0.293 21 G C -0.377 174.412 174.900 -0.185 0.000 1.408 21 G CA 0.239 45.276 45.100 -0.106 0.000 0.782 21 G HN 2.208 nan 8.290 nan 0.000 0.482 22 G N -1.514 107.171 108.800 -0.190 0.000 2.488 22 G HA2 0.619 4.565 3.960 -0.023 0.000 0.301 22 G HA3 0.619 4.565 3.960 -0.023 0.000 0.301 22 G C -1.835 172.866 174.900 -0.332 0.000 1.339 22 G CA -0.613 44.298 45.100 -0.315 0.000 0.803 22 G HN 0.886 nan 8.290 nan 0.000 0.482 23 I N 0.066 120.273 120.570 -0.605 0.000 2.647 23 I HA 0.712 4.868 4.170 -0.023 0.000 0.295 23 I C 0.202 175.729 176.117 -0.983 0.000 1.078 23 I CA -1.008 59.816 61.300 -0.794 0.000 1.048 23 I CB 2.240 39.557 38.000 -1.137 0.000 1.239 23 I HN 0.805 nan 8.210 nan 0.000 0.421 24 A N 3.584 126.083 122.820 -0.534 0.000 2.384 24 A HA 0.644 4.950 4.320 -0.023 0.000 0.312 24 A C -0.903 176.697 177.584 0.027 0.000 1.113 24 A CA -0.662 51.232 52.037 -0.238 0.000 0.779 24 A CB 1.511 20.441 19.000 -0.117 0.000 1.307 24 A HN 0.687 nan 8.150 nan 0.000 0.436 25 N N 0.889 119.686 118.700 0.161 0.000 2.430 25 N HA 0.344 5.070 4.740 -0.023 0.000 0.265 25 N C 1.025 176.585 175.510 0.083 0.000 1.100 25 N CA 0.381 53.522 53.050 0.151 0.000 0.961 25 N CB 1.418 39.996 38.487 0.152 0.000 1.075 25 N HN 0.651 nan 8.380 nan 0.000 0.478 26 A N 3.988 126.846 122.820 0.064 0.000 2.024 26 A HA -0.203 4.103 4.320 -0.023 0.000 0.220 26 A C 1.739 179.351 177.584 0.047 0.000 1.164 26 A CA 1.747 53.810 52.037 0.042 0.000 0.643 26 A CB -0.595 18.427 19.000 0.036 0.000 0.806 26 A HN 0.903 nan 8.150 nan 0.000 0.451 27 E N -0.132 120.103 120.200 0.058 0.000 2.268 27 E HA -0.187 4.149 4.350 -0.023 0.000 0.195 27 E C 0.586 177.216 176.600 0.051 0.000 0.995 27 E CA 1.419 57.849 56.400 0.050 0.000 0.836 27 E CB -0.226 29.503 29.700 0.048 0.000 0.763 27 E HN 0.717 nan 8.360 nan 0.000 0.491 28 D N -1.854 118.582 120.400 0.061 0.000 2.490 28 D HA 0.135 4.761 4.640 -0.023 0.000 0.246 28 D C 1.274 177.612 176.300 0.064 0.000 1.196 28 D CA 0.356 54.392 54.000 0.061 0.000 0.812 28 D CB 0.247 41.087 40.800 0.068 0.000 1.191 28 D HN 0.248 nan 8.370 nan 0.000 0.531 29 G N 0.307 109.143 108.800 0.060 0.000 2.184 29 G HA2 -0.260 3.686 3.960 -0.023 0.000 0.264 29 G HA3 -0.260 3.686 3.960 -0.023 0.000 0.264 29 G C 0.152 175.094 174.900 0.069 0.000 0.975 29 G CA 0.302 45.433 45.100 0.052 0.000 0.642 29 G HN 0.432 nan 8.290 nan 0.000 0.536 30 V N 1.602 121.572 119.914 0.093 0.000 2.470 30 V HA 0.355 4.461 4.120 -0.023 0.000 0.276 30 V C 1.300 177.455 176.094 0.102 0.000 1.040 30 V CA -0.457 61.914 62.300 0.118 0.000 1.008 30 V CB 1.542 33.440 31.823 0.125 0.000 0.990 30 V HN 0.264 nan 8.190 nan 0.000 0.477 31 V N 7.167 127.134 119.914 0.089 0.000 2.529 31 V HA 0.015 4.121 4.120 -0.023 0.000 0.292 31 V C 0.789 176.946 176.094 0.106 0.000 1.028 31 V CA 0.606 62.891 62.300 -0.025 0.000 1.074 31 V CB 0.091 31.910 31.823 -0.008 0.000 0.958 31 V HN 0.928 nan 8.190 nan 0.000 0.481 32 F N 2.388 122.287 119.950 -0.085 0.000 2.706 32 F HA 0.837 5.350 4.527 -0.022 0.000 0.313 32 F C 0.460 176.363 175.800 0.172 0.000 1.096 32 F CA -0.088 57.937 58.000 0.041 0.000 1.219 32 F CB 0.213 39.010 39.000 -0.338 0.000 1.051 32 F HN 0.424 nan 8.300 nan 0.000 0.568 33 A N 0.988 123.534 122.820 -0.457 0.000 2.520 33 A HA 0.914 5.220 4.320 -0.023 0.000 0.298 33 A C -1.206 175.935 177.584 -0.738 0.000 1.051 33 A CA -0.230 51.588 52.037 -0.364 0.000 0.690 33 A CB 1.143 19.923 19.000 -0.367 0.000 1.281 33 A HN 0.914 nan 8.150 nan 0.000 0.402 34 A N 0.143 122.507 122.820 -0.760 0.000 2.589 34 A HA 1.026 5.332 4.320 -0.023 0.000 0.296 34 A C -0.595 176.714 177.584 -0.458 0.000 1.062 34 A CA 0.117 51.639 52.037 -0.857 0.000 0.686 34 A CB 1.122 19.150 19.000 -1.620 0.000 1.282 34 A HN 2.719 nan 8.150 nan 0.000 0.404 35 A N -0.083 122.565 122.820 -0.287 0.000 2.612 35 A HA 1.068 5.374 4.320 -0.023 0.000 0.293 35 A C -0.553 176.970 177.584 -0.101 0.000 1.075 35 A CA 0.077 52.033 52.037 -0.135 0.000 0.680 35 A CB 1.038 19.989 19.000 -0.083 0.000 1.279 35 A HN 2.739 nan 8.150 nan 0.000 0.411 36 A N 0.249 123.039 122.820 -0.051 0.000 2.609 36 A HA 0.678 4.984 4.320 -0.023 0.000 0.291 36 A C 0.058 177.630 177.584 -0.019 0.000 1.096 36 A CA 0.226 52.243 52.037 -0.033 0.000 0.684 36 A CB 0.804 19.792 19.000 -0.021 0.000 1.282 36 A HN 1.297 nan 8.150 nan 0.000 0.412 37 D N -0.050 120.340 120.400 -0.016 0.000 2.350 37 D HA -0.119 4.507 4.640 -0.023 0.000 0.216 37 D C 0.386 176.681 176.300 -0.008 0.000 0.968 37 D CA 1.545 55.535 54.000 -0.016 0.000 0.894 37 D CB -0.044 40.746 40.800 -0.017 0.000 0.909 37 D HN 0.523 nan 8.370 nan 0.000 0.520 38 D N -0.857 119.543 120.400 -0.000 0.000 2.462 38 D HA 0.015 4.641 4.640 -0.023 0.000 0.221 38 D C -0.127 176.184 176.300 0.018 0.000 1.173 38 D CA -0.440 53.564 54.000 0.007 0.000 0.831 38 D CB -0.330 40.476 40.800 0.009 0.000 1.001 38 D HN -0.153 nan 8.370 nan 0.000 0.499 39 D N 0.547 120.958 120.400 0.019 0.000 2.837 39 D HA -0.202 4.424 4.640 -0.023 0.000 0.230 39 D C -0.563 175.772 176.300 0.059 0.000 1.152 39 D CA 1.073 55.095 54.000 0.036 0.000 0.736 39 D CB -1.136 39.685 40.800 0.035 0.000 1.084 39 D HN 0.439 nan 8.370 nan 0.000 0.429 40 D N -1.038 119.394 120.400 0.054 0.000 2.963 40 D HA 0.343 4.969 4.640 -0.023 0.000 0.361 40 D C 1.601 177.947 176.300 0.076 0.000 1.317 40 D CA 0.249 54.298 54.000 0.082 0.000 0.832 40 D CB -0.067 40.772 40.800 0.064 0.000 1.135 40 D HN 0.134 nan 8.370 nan 0.000 0.476 41 G N -0.187 108.644 108.800 0.052 0.000 2.408 41 G HA2 -0.247 3.700 3.960 -0.023 0.000 0.217 41 G HA3 -0.247 3.700 3.960 -0.023 0.000 0.217 41 G C 1.298 176.156 174.900 -0.071 0.000 1.150 41 G CA 0.303 45.368 45.100 -0.058 0.000 0.776 41 G HN 0.399 nan 8.290 nan 0.000 0.542 42 W N 1.256 122.589 121.300 0.054 0.000 2.402 42 W HA 0.055 4.701 4.660 -0.023 0.000 0.286 42 W C 3.004 179.588 176.519 0.109 0.000 1.221 42 W CA 1.107 58.502 57.345 0.084 0.000 1.257 42 W CB -0.077 29.432 29.460 0.081 0.000 1.120 42 W HN 0.106 nan 8.180 nan 0.000 0.551 43 S N 0.071 115.928 115.700 0.262 0.000 2.399 43 S HA -0.148 4.308 4.470 -0.023 0.000 0.231 43 S C 1.761 176.429 174.600 0.112 0.000 1.022 43 S CA 1.139 59.440 58.200 0.169 0.000 0.983 43 S CB -0.200 63.066 63.200 0.110 0.000 0.803 43 S HN 0.148 nan 8.310 nan 0.000 0.480 44 K N 0.657 121.103 120.400 0.077 0.000 2.305 44 K HA 0.225 4.531 4.320 -0.023 0.000 0.199 44 K C 1.356 177.980 176.600 0.041 0.000 1.047 44 K CA 0.384 56.695 56.287 0.040 0.000 0.976 44 K CB -0.144 32.359 32.500 0.006 0.000 0.765 44 K HN 0.307 nan 8.250 nan 0.000 0.474 45 L N -1.059 120.188 121.223 0.040 0.000 2.575 45 L HA 0.192 4.518 4.340 -0.023 0.000 0.228 45 L C -0.164 176.818 176.870 0.187 0.000 1.075 45 L CA 0.297 55.143 54.840 0.011 0.000 0.867 45 L CB -0.010 41.920 42.059 -0.214 0.000 1.097 45 L HN 0.055 nan 8.230 nan 0.000 0.485 46 Y N 0.485 120.871 120.300 0.143 0.000 2.479 46 Y HA 0.477 5.013 4.550 -0.024 0.000 0.338 46 Y C -0.750 175.259 175.900 0.182 0.000 1.055 46 Y CA -1.286 56.942 58.100 0.213 0.000 1.023 46 Y CB 1.387 40.069 38.460 0.371 0.000 1.287 46 Y HN -0.102 nan 8.280 nan 0.000 0.447 47 K N 4.290 124.273 120.400 -0.695 0.000 2.501 47 K HA 0.303 4.609 4.320 -0.023 0.000 0.252 47 K C -1.536 174.533 176.600 -0.885 0.000 0.934 47 K CA -0.812 55.085 56.287 -0.650 0.000 0.797 47 K CB 1.602 33.921 32.500 -0.301 0.000 1.270 47 K HN 0.793 nan 8.250 nan 0.000 0.431 48 D N 1.770 121.813 120.400 -0.594 0.000 2.419 48 D HA -0.022 4.604 4.640 -0.023 0.000 0.236 48 D C -0.634 175.649 176.300 -0.028 0.000 1.165 48 D CA 0.538 54.431 54.000 -0.179 0.000 0.882 48 D CB 0.682 41.503 40.800 0.034 0.000 1.201 48 D HN 0.357 nan 8.370 nan 0.000 0.443 49 D N 0.942 121.333 120.400 -0.016 0.000 2.583 49 D HA 0.091 4.717 4.640 -0.023 0.000 0.232 49 D C -0.398 175.853 176.300 -0.081 0.000 1.128 49 D CA 1.009 54.949 54.000 -0.101 0.000 0.859 49 D CB 0.042 40.790 40.800 -0.086 0.000 1.169 49 D HN 0.470 nan 8.370 nan 0.000 0.481 50 H N -1.877 117.075 119.070 -0.197 0.000 2.894 50 H HA 0.484 5.026 4.556 -0.023 0.000 0.367 50 H C -0.773 174.391 175.328 -0.273 0.000 1.144 50 H CA -1.189 54.732 56.048 -0.213 0.000 1.180 50 H CB 1.011 30.641 29.762 -0.220 0.000 1.758 50 H HN 0.225 nan 8.280 nan 0.000 0.541 51 E N 2.007 122.132 120.200 -0.124 0.000 2.316 51 E HA 0.187 4.523 4.350 -0.023 0.000 0.275 51 E C -0.629 175.867 176.600 -0.174 0.000 1.029 51 E CA -0.457 55.844 56.400 -0.164 0.000 0.871 51 E CB 0.570 30.215 29.700 -0.092 0.000 1.022 51 E HN 0.596 nan 8.360 nan 0.000 0.418 52 E N 2.923 122.983 120.200 -0.234 0.000 2.433 52 E HA 0.251 4.587 4.350 -0.023 0.000 0.273 52 E C -1.218 175.343 176.600 -0.065 0.000 0.950 52 E CA -0.845 55.442 56.400 -0.188 0.000 0.796 52 E CB 1.050 30.455 29.700 -0.492 0.000 1.330 52 E HN 0.495 nan 8.360 nan 0.000 0.455 53 D N 1.443 121.862 120.400 0.031 0.000 2.382 53 D HA 0.154 4.780 4.640 -0.023 0.000 0.245 53 D C 0.061 176.403 176.300 0.070 0.000 1.120 53 D CA 0.245 54.274 54.000 0.048 0.000 0.890 53 D CB 0.672 41.513 40.800 0.069 0.000 1.201 53 D HN 0.316 nan 8.370 nan 0.000 0.433 54 T N -0.888 113.691 114.554 0.042 0.000 2.913 54 T HA 0.534 4.870 4.350 -0.023 0.000 0.287 54 T C 0.268 174.997 174.700 0.049 0.000 1.008 54 T CA -0.893 61.237 62.100 0.051 0.000 1.067 54 T CB 0.893 69.778 68.868 0.028 0.000 0.996 54 T HN 0.112 nan 8.240 nan 0.000 0.513 55 I N 1.859 122.459 120.570 0.051 0.000 2.433 55 I HA 0.469 4.625 4.170 -0.023 0.000 0.292 55 I C 1.125 177.259 176.117 0.027 0.000 1.001 55 I CA -0.675 60.648 61.300 0.039 0.000 1.119 55 I CB 1.071 39.095 38.000 0.041 0.000 1.289 55 I HN 0.999 nan 8.210 nan 0.000 0.438 56 G N 3.906 112.718 108.800 0.020 0.000 2.651 56 G HA2 0.191 4.137 3.960 -0.023 0.000 0.260 56 G HA3 0.191 4.137 3.960 -0.023 0.000 0.260 56 G C 0.634 175.542 174.900 0.013 0.000 1.216 56 G CA -0.258 44.852 45.100 0.015 0.000 0.913 56 G HN 0.732 nan 8.290 nan 0.000 0.535 57 E N -0.072 120.135 120.200 0.011 0.000 2.204 57 E HA -0.152 4.184 4.350 -0.023 0.000 0.195 57 E C 1.648 178.252 176.600 0.007 0.000 0.990 57 E CA 1.206 57.612 56.400 0.009 0.000 0.821 57 E CB 0.110 29.815 29.700 0.008 0.000 0.750 57 E HN 0.655 nan 8.360 nan 0.000 0.477 58 D N -0.529 119.875 120.400 0.007 0.000 2.363 58 D HA -0.028 4.598 4.640 -0.023 0.000 0.226 58 D C 1.308 177.610 176.300 0.004 0.000 1.020 58 D CA 0.843 54.846 54.000 0.005 0.000 0.892 58 D CB -0.009 40.794 40.800 0.005 0.000 0.900 58 D HN 0.206 nan 8.370 nan 0.000 0.531 59 G N -0.108 108.696 108.800 0.006 0.000 2.159 59 G HA2 -0.292 3.654 3.960 -0.023 0.000 0.256 59 G HA3 -0.292 3.654 3.960 -0.023 0.000 0.256 59 G C -0.212 174.693 174.900 0.008 0.000 0.977 59 G CA 0.050 45.154 45.100 0.006 0.000 0.652 59 G HN 0.534 nan 8.290 nan 0.000 0.531 60 N N 0.365 119.071 118.700 0.010 0.000 2.466 60 N HA 0.651 5.377 4.740 -0.023 0.000 0.294 60 N C 0.351 175.871 175.510 0.016 0.000 1.129 60 N CA -0.125 52.931 53.050 0.011 0.000 0.931 60 N CB 1.276 39.768 38.487 0.008 0.000 1.193 60 N HN 0.548 nan 8.380 nan 0.000 0.500 61 A N 0.448 123.279 122.820 0.018 0.000 2.524 61 A HA 0.139 4.445 4.320 -0.023 0.000 0.250 61 A C 0.915 178.509 177.584 0.016 0.000 1.078 61 A CA -0.385 51.666 52.037 0.022 0.000 0.761 61 A CB -0.529 18.485 19.000 0.023 0.000 1.012 61 A HN 1.033 nan 8.150 nan 0.000 0.500 62 C N 0.701 120.011 119.300 0.017 0.000 3.642 62 C HA 0.711 5.157 4.460 -0.023 0.000 0.305 62 C C 0.850 175.845 174.990 0.008 0.000 1.492 62 C CA 0.088 59.113 59.018 0.011 0.000 1.809 62 C CB -0.829 26.918 27.740 0.011 0.000 2.639 62 C HN 1.659 nan 8.230 nan 0.000 0.672 63 G N 0.507 109.313 108.800 0.009 0.000 2.336 63 G HA2 0.455 4.401 3.960 -0.023 0.000 0.286 63 G HA3 0.455 4.401 3.960 -0.023 0.000 0.286 63 G C -2.244 172.655 174.900 -0.001 0.000 1.269 63 G CA -0.547 44.554 45.100 0.002 0.000 0.873 63 G HN 0.117 nan 8.290 nan 0.000 0.494 64 K N -1.025 119.368 120.400 -0.012 0.000 2.444 64 K HA 0.831 5.137 4.320 -0.023 0.000 0.252 64 K C -1.450 175.125 176.600 -0.041 0.000 0.993 64 K CA -0.835 55.436 56.287 -0.027 0.000 0.847 64 K CB 2.398 34.878 32.500 -0.034 0.000 1.340 64 K HN 1.094 nan 8.250 nan 0.000 0.446 65 V N -0.191 119.680 119.914 -0.072 0.000 2.932 65 V HA 0.321 4.427 4.120 -0.023 0.000 0.307 65 V C -0.912 175.087 176.094 -0.158 0.000 1.147 65 V CA -0.539 61.706 62.300 -0.092 0.000 0.951 65 V CB 2.239 34.019 31.823 -0.073 0.000 1.031 65 V HN 0.825 nan 8.190 nan 0.000 0.426 66 S N 6.667 122.279 115.700 -0.147 0.000 2.481 66 S HA 0.480 4.936 4.470 -0.023 0.000 0.276 66 S C -0.319 174.120 174.600 -0.269 0.000 1.247 66 S CA -0.535 57.545 58.200 -0.199 0.000 1.053 66 S CB -0.095 63.025 63.200 -0.134 0.000 0.925 66 S HN 0.517 nan 8.310 nan 0.000 0.491 67 I N 5.092 125.383 120.570 -0.464 0.000 2.315 67 I HA 0.219 4.375 4.170 -0.023 0.000 0.291 67 I C 0.373 176.231 176.117 -0.432 0.000 1.006 67 I CA -0.460 60.515 61.300 -0.541 0.000 1.265 67 I CB 0.743 38.124 38.000 -1.031 0.000 1.387 67 I HN 0.663 nan 8.210 nan 0.000 0.475 68 N N 5.286 123.859 118.700 -0.213 0.000 2.439 68 N HA 0.138 4.864 4.740 -0.023 0.000 0.249 68 N C 1.004 176.496 175.510 -0.030 0.000 1.003 68 N CA -0.223 52.767 53.050 -0.100 0.000 0.942 68 N CB 1.105 39.574 38.487 -0.030 0.000 1.115 68 N HN 0.424 nan 8.380 nan 0.000 0.505 69 E N 2.406 122.614 120.200 0.014 0.000 2.058 69 E HA -0.249 4.087 4.350 -0.023 0.000 0.194 69 E C 1.604 178.282 176.600 0.130 0.000 0.997 69 E CA 1.422 57.894 56.400 0.120 0.000 0.801 69 E CB -0.130 29.676 29.700 0.176 0.000 0.746 69 E HN 0.778 nan 8.360 nan 0.000 0.450 70 A N 1.752 124.655 122.820 0.137 0.000 1.917 70 A HA -0.267 4.039 4.320 -0.023 0.000 0.219 70 A C 2.398 180.029 177.584 0.079 0.000 1.182 70 A CA 2.344 54.450 52.037 0.114 0.000 0.633 70 A CB -0.809 18.266 19.000 0.126 0.000 0.819 70 A HN 0.371 nan 8.150 nan 0.000 0.448 71 S N -0.133 115.606 115.700 0.065 0.000 2.368 71 S HA -0.216 4.240 4.470 -0.023 0.000 0.225 71 S C 2.046 176.680 174.600 0.056 0.000 1.030 71 S CA 2.228 60.458 58.200 0.049 0.000 0.999 71 S CB -1.544 61.674 63.200 0.031 0.000 0.844 71 S HN 0.900 nan 8.310 nan 0.000 0.459 72 T N 0.436 115.038 114.554 0.079 0.000 2.867 72 T HA 0.121 4.457 4.350 -0.023 0.000 0.268 72 T C 1.838 176.580 174.700 0.070 0.000 1.057 72 T CA 1.031 63.192 62.100 0.102 0.000 1.136 72 T CB -0.779 68.207 68.868 0.197 0.000 0.874 72 T HN 0.457 nan 8.240 nan 0.000 0.466 73 I N 1.075 121.682 120.570 0.061 0.000 2.202 73 I HA -0.051 4.105 4.170 -0.023 0.000 0.242 73 I C 2.877 179.002 176.117 0.013 0.000 1.091 73 I CA 1.453 62.766 61.300 0.022 0.000 1.368 73 I CB -0.320 37.690 38.000 0.016 0.000 1.058 73 I HN 0.236 nan 8.210 nan 0.000 0.410 74 K N 1.293 121.709 120.400 0.027 0.000 2.097 74 K HA -0.168 4.138 4.320 -0.023 0.000 0.206 74 K C 2.160 178.773 176.600 0.022 0.000 1.049 74 K CA 1.411 57.712 56.287 0.024 0.000 0.933 74 K CB -0.070 32.449 32.500 0.033 0.000 0.717 74 K HN 0.297 nan 8.250 nan 0.000 0.442 75 A N 0.966 123.803 122.820 0.028 0.000 1.898 75 A HA -0.047 4.259 4.320 -0.023 0.000 0.216 75 A C 2.322 179.918 177.584 0.019 0.000 1.181 75 A CA 1.644 53.697 52.037 0.026 0.000 0.620 75 A CB -0.781 18.240 19.000 0.034 0.000 0.819 75 A HN 0.455 nan 8.150 nan 0.000 0.442 76 A N -0.585 122.244 122.820 0.015 0.000 1.908 76 A HA -0.018 4.288 4.320 -0.023 0.000 0.218 76 A C 2.239 179.821 177.584 -0.003 0.000 1.181 76 A CA 1.932 53.970 52.037 0.001 0.000 0.627 76 A CB -0.836 18.155 19.000 -0.015 0.000 0.818 76 A HN 0.373 nan 8.150 nan 0.000 0.445 77 V N 0.151 120.063 119.914 -0.004 0.000 2.346 77 V HA -0.164 3.942 4.120 -0.023 0.000 0.244 77 V C 2.092 178.192 176.094 0.011 0.000 1.037 77 V CA 2.231 64.530 62.300 -0.002 0.000 1.029 77 V CB -0.699 31.120 31.823 -0.007 0.000 0.663 77 V HN 0.469 nan 8.190 nan 0.000 0.454 78 D N -0.190 120.219 120.400 0.015 0.000 2.162 78 D HA -0.084 4.542 4.640 -0.023 0.000 0.203 78 D C 1.578 177.890 176.300 0.019 0.000 0.967 78 D CA 1.143 55.155 54.000 0.019 0.000 0.840 78 D CB -0.075 40.737 40.800 0.021 0.000 0.972 78 D HN 0.413 nan 8.370 nan 0.000 0.482 79 D N -1.507 118.904 120.400 0.018 0.000 2.449 79 D HA 0.168 4.794 4.640 -0.023 0.000 0.210 79 D C 1.309 177.619 176.300 0.016 0.000 1.094 79 D CA 0.595 54.605 54.000 0.018 0.000 0.846 79 D CB 0.825 41.636 40.800 0.018 0.000 1.003 79 D HN 0.169 nan 8.370 nan 0.000 0.504 80 G N 1.367 110.175 108.800 0.013 0.000 2.179 80 G HA2 -0.229 3.717 3.960 -0.023 0.000 0.257 80 G HA3 -0.229 3.717 3.960 -0.023 0.000 0.257 80 G C 0.215 175.121 174.900 0.010 0.000 1.010 80 G CA 0.812 45.919 45.100 0.010 0.000 0.736 80 G HN 0.462 nan 8.290 nan 0.000 0.513 81 S N -1.193 114.515 115.700 0.013 0.000 2.566 81 S HA 0.803 5.259 4.470 -0.023 0.000 0.273 81 S C -0.448 174.165 174.600 0.023 0.000 1.157 81 S CA 0.597 58.806 58.200 0.016 0.000 0.938 81 S CB 1.555 64.766 63.200 0.017 0.000 1.087 81 S HN 1.908 nan 8.310 nan 0.000 0.474 82 A N 5.900 128.736 122.820 0.027 0.000 2.466 82 A HA 0.673 4.979 4.320 -0.023 0.000 0.291 82 A C -1.516 176.101 177.584 0.055 0.000 1.234 82 A CA -1.439 50.626 52.037 0.046 0.000 0.752 82 A CB 0.717 19.748 19.000 0.051 0.000 1.153 82 A HN 0.665 nan 8.150 nan 0.000 0.458 83 P HA -0.172 nan 4.420 nan 0.000 0.216 83 P C 0.387 177.730 177.300 0.073 0.000 1.150 83 P CA 1.555 64.686 63.100 0.051 0.000 0.843 83 P CB 0.172 31.897 31.700 0.042 0.000 0.787 84 N N -1.030 117.739 118.700 0.113 0.000 2.291 84 N HA 0.395 5.121 4.740 -0.023 0.000 0.244 84 N C 0.123 175.819 175.510 0.311 0.000 1.216 84 N CA 0.273 53.431 53.050 0.179 0.000 0.879 84 N CB 1.022 39.602 38.487 0.155 0.000 1.167 84 N HN 0.167 nan 8.380 nan 0.000 0.515 85 G N -0.067 108.839 108.800 0.176 0.000 2.699 85 G HA2 -0.181 3.765 3.960 -0.023 0.000 0.686 85 G HA3 -0.181 3.765 3.960 -0.023 0.000 0.686 85 G C -0.895 174.064 174.900 0.099 0.000 1.301 85 G CA -1.006 44.127 45.100 0.056 0.000 0.816 85 G HN 0.024 nan 8.290 nan 0.000 0.595 86 V N 0.654 120.538 119.914 -0.050 0.000 2.407 86 V HA 0.681 4.787 4.120 -0.023 0.000 0.278 86 V C -0.340 175.734 176.094 -0.034 0.000 1.037 86 V CA -0.050 62.276 62.300 0.042 0.000 0.900 86 V CB 1.311 33.133 31.823 -0.001 0.000 0.983 86 V HN 0.639 nan 8.190 nan 0.000 0.459 87 W N 5.483 126.859 121.300 0.127 0.000 2.538 87 W HA 0.760 5.406 4.660 -0.023 0.000 0.322 87 W C -0.554 176.062 176.519 0.162 0.000 1.028 87 W CA -0.357 57.094 57.345 0.177 0.000 1.228 87 W CB 1.408 30.968 29.460 0.166 0.000 1.356 87 W HN 0.320 nan 8.180 nan 0.000 0.452 88 I N 3.334 124.126 120.570 0.371 0.000 2.478 88 I HA 0.447 4.603 4.170 -0.023 0.000 0.287 88 I C 0.914 177.163 176.117 0.221 0.000 1.042 88 I CA -0.911 60.530 61.300 0.234 0.000 1.067 88 I CB 1.880 39.928 38.000 0.079 0.000 1.233 88 I HN 0.718 nan 8.210 nan 0.000 0.431 89 G N 4.111 113.005 108.800 0.156 0.000 2.249 89 G HA2 -0.114 3.832 3.960 -0.023 0.000 0.273 89 G HA3 -0.114 3.832 3.960 -0.023 0.000 0.273 89 G C 1.009 175.938 174.900 0.048 0.000 1.036 89 G CA 0.583 45.737 45.100 0.090 0.000 0.824 89 G HN 1.604 nan 8.290 nan 0.000 0.504 90 G N -1.740 107.099 108.800 0.065 0.000 2.184 90 G HA2 -0.116 3.830 3.960 -0.023 0.000 0.264 90 G HA3 -0.116 3.830 3.960 -0.023 0.000 0.264 90 G C 0.346 175.388 174.900 0.238 0.000 0.975 90 G CA 1.363 46.437 45.100 -0.042 0.000 0.642 90 G HN 1.887 nan 8.290 nan 0.000 0.536 91 Q N 0.638 120.543 119.800 0.175 0.000 2.271 91 Q HA 0.648 4.974 4.340 -0.023 0.000 0.258 91 Q C 0.116 175.897 176.000 -0.366 0.000 0.936 91 Q CA -0.695 55.054 55.803 -0.089 0.000 0.909 91 Q CB 0.858 29.473 28.738 -0.204 0.000 1.253 91 Q HN 0.324 nan 8.270 nan 0.000 0.440 92 K N 3.490 123.348 120.400 -0.903 0.000 2.205 92 K HA 0.282 4.588 4.320 -0.023 0.000 0.279 92 K C -1.331 174.726 176.600 -0.906 0.000 1.027 92 K CA -0.276 55.186 56.287 -1.375 0.000 0.932 92 K CB 0.480 31.983 32.500 -1.663 0.000 1.032 92 K HN 0.678 nan 8.250 nan 0.000 0.466 93 Y N 1.550 121.520 120.300 -0.550 0.000 2.570 93 Y HA 0.296 4.831 4.550 -0.024 0.000 0.345 93 Y C -0.178 175.558 175.900 -0.273 0.000 1.014 93 Y CA -0.916 56.983 58.100 -0.335 0.000 1.063 93 Y CB 1.795 40.099 38.460 -0.260 0.000 1.272 93 Y HN 0.424 nan 8.280 nan 0.000 0.477 94 K N 1.265 121.646 120.400 -0.032 0.000 2.159 94 K HA 0.541 4.847 4.320 -0.023 0.000 0.266 94 K C -1.296 175.294 176.600 -0.016 0.000 0.975 94 K CA -0.591 55.672 56.287 -0.039 0.000 0.865 94 K CB 1.196 33.667 32.500 -0.048 0.000 1.087 94 K HN 0.549 nan 8.250 nan 0.000 0.446 95 V N 5.554 125.458 119.914 -0.018 0.000 2.390 95 V HA -0.034 4.072 4.120 -0.023 0.000 0.260 95 V C 1.158 177.243 176.094 -0.015 0.000 1.043 95 V CA 0.015 62.303 62.300 -0.020 0.000 1.047 95 V CB 0.766 32.582 31.823 -0.013 0.000 1.066 95 V HN 0.728 nan 8.190 nan 0.000 0.481 96 V N 5.118 125.021 119.914 -0.017 0.000 2.599 96 V HA 0.173 4.279 4.120 -0.023 0.000 0.245 96 V C 1.019 177.110 176.094 -0.004 0.000 1.046 96 V CA 1.102 63.397 62.300 -0.008 0.000 1.065 96 V CB -0.055 31.765 31.823 -0.003 0.000 0.703 96 V HN 0.861 nan 8.190 nan 0.000 0.464 97 R N 0.110 120.605 120.500 -0.008 0.000 2.678 97 R HA 0.334 4.660 4.340 -0.023 0.000 0.267 97 R C -3.189 173.105 176.300 -0.009 0.000 1.173 97 R CA -0.929 55.170 56.100 -0.002 0.000 1.061 97 R CB 2.324 32.626 30.300 0.003 0.000 1.262 97 R HN 0.100 nan 8.270 nan 0.000 0.427 98 P HA 0.437 nan 4.420 nan 0.000 0.290 98 P C -1.609 175.701 177.300 0.016 0.000 1.283 98 P CA -0.708 62.392 63.100 0.001 0.000 0.869 98 P CB 1.458 33.162 31.700 0.007 0.000 1.100 99 E N 0.923 121.138 120.200 0.024 0.000 2.317 99 E HA 0.250 4.586 4.350 -0.023 0.000 0.270 99 E C -0.790 175.872 176.600 0.102 0.000 0.899 99 E CA -0.972 55.471 56.400 0.072 0.000 0.814 99 E CB 1.470 31.229 29.700 0.098 0.000 1.296 99 E HN 0.169 nan 8.360 nan 0.000 0.404 100 K N 0.644 121.101 120.400 0.094 0.000 2.185 100 K HA 0.347 4.653 4.320 -0.023 0.000 0.271 100 K C 0.943 177.613 176.600 0.116 0.000 1.013 100 K CA -0.064 56.279 56.287 0.093 0.000 0.943 100 K CB 1.042 33.578 32.500 0.061 0.000 0.998 100 K HN 0.847 nan 8.250 nan 0.000 0.468 101 G N 2.237 111.103 108.800 0.111 0.000 2.305 101 G HA2 -0.297 3.649 3.960 -0.023 0.000 0.287 101 G HA3 -0.297 3.649 3.960 -0.023 0.000 0.287 101 G C -0.199 174.757 174.900 0.094 0.000 1.036 101 G CA 0.023 45.167 45.100 0.074 0.000 0.887 101 G HN 0.529 nan 8.290 nan 0.000 0.505 102 F N 1.287 121.253 119.950 0.026 0.000 2.504 102 F HA 0.429 4.941 4.527 -0.024 0.000 0.369 102 F C 0.810 176.610 175.800 -0.001 0.000 1.082 102 F CA -0.399 57.623 58.000 0.037 0.000 1.216 102 F CB 0.579 39.631 39.000 0.087 0.000 1.108 102 F HN 0.284 nan 8.300 nan 0.000 0.554 103 E N 6.113 125.967 120.200 -0.577 0.000 2.200 103 E HA 0.107 4.443 4.350 -0.023 0.000 0.283 103 E C -1.702 174.651 176.600 -0.412 0.000 1.015 103 E CA -0.510 55.636 56.400 -0.423 0.000 0.819 103 E CB 1.315 30.811 29.700 -0.341 0.000 1.081 103 E HN 0.595 nan 8.360 nan 0.000 0.397 104 Y N 5.509 125.640 120.300 -0.283 0.000 2.329 104 Y HA 0.162 4.697 4.550 -0.024 0.000 0.328 104 Y C 0.169 176.013 175.900 -0.093 0.000 0.992 104 Y CA -0.636 57.420 58.100 -0.074 0.000 1.151 104 Y CB 0.272 38.868 38.460 0.227 0.000 1.150 104 Y HN 0.606 nan 8.280 nan 0.000 0.450 105 N N 2.255 120.651 118.700 -0.507 0.000 1.194 105 N HA -0.334 4.392 4.740 -0.023 0.000 0.131 105 N C 0.046 175.424 175.510 -0.220 0.000 0.688 105 N CA 1.951 54.776 53.050 -0.374 0.000 0.927 105 N CB -0.712 37.517 38.487 -0.431 0.000 1.224 105 N HN 0.807 nan 8.380 nan 0.000 0.529 106 D N 0.695 121.002 120.400 -0.156 0.000 2.328 106 D HA 0.229 4.855 4.640 -0.023 0.000 0.221 106 D C 0.030 176.224 176.300 -0.177 0.000 1.072 106 D CA 0.173 54.102 54.000 -0.119 0.000 0.850 106 D CB -0.301 40.470 40.800 -0.048 0.000 0.922 106 D HN 0.261 nan 8.370 nan 0.000 0.516 107 C N -0.057 119.076 119.300 -0.278 0.000 2.358 107 C HA 0.713 5.159 4.460 -0.023 0.000 0.354 107 C C 0.642 175.242 174.990 -0.650 0.000 1.183 107 C CA -0.782 57.882 59.018 -0.589 0.000 2.150 107 C CB 1.566 28.801 27.740 -0.841 0.000 2.361 107 C HN 0.273 nan 8.230 nan 0.000 0.535 108 T N 0.229 114.328 114.554 -0.758 0.000 2.881 108 T HA 0.769 5.105 4.350 -0.023 0.000 0.290 108 T C -1.172 173.239 174.700 -0.481 0.000 1.000 108 T CA -0.241 61.549 62.100 -0.515 0.000 0.978 108 T CB 0.535 69.259 68.868 -0.239 0.000 0.997 108 T HN 0.382 nan 8.240 nan 0.000 0.443 109 F N 1.070 121.058 119.950 0.063 0.000 2.593 109 F HA 0.607 5.120 4.527 -0.023 0.000 0.320 109 F C -0.138 175.708 175.800 0.078 0.000 1.060 109 F CA -1.354 56.677 58.000 0.051 0.000 0.940 109 F CB 1.672 40.705 39.000 0.055 0.000 1.268 109 F HN 0.484 nan 8.300 nan 0.000 0.475 110 D N 2.522 123.072 120.400 0.251 0.000 2.233 110 D HA 0.469 5.095 4.640 -0.023 0.000 0.240 110 D C -0.281 176.074 176.300 0.090 0.000 1.074 110 D CA -0.005 54.083 54.000 0.146 0.000 0.838 110 D CB 1.311 42.165 40.800 0.090 0.000 1.124 110 D HN 0.499 nan 8.370 nan 0.000 0.475 111 I N -1.524 119.076 120.570 0.050 0.000 2.740 111 I HA 0.724 4.880 4.170 -0.023 0.000 0.303 111 I C -0.538 175.554 176.117 -0.042 0.000 1.044 111 I CA -0.488 60.789 61.300 -0.038 0.000 1.064 111 I CB 2.507 40.417 38.000 -0.150 0.000 1.249 111 I HN 0.069 nan 8.210 nan 0.000 0.433 115 A N 2.238 125.087 122.820 0.049 0.000 2.380 115 A HA 1.058 5.364 4.320 -0.023 0.000 0.315 115 A C -0.440 177.142 177.584 -0.003 0.000 1.101 115 A CA -0.658 51.403 52.037 0.039 0.000 0.771 115 A CB 1.342 20.344 19.000 0.004 0.000 1.287 115 A HN 1.083 nan 8.150 nan 0.000 0.436 116 R N -0.148 120.280 120.500 -0.120 0.000 2.885 116 R HA 0.734 5.060 4.340 -0.023 0.000 0.260 116 R C -0.236 175.953 176.300 -0.184 0.000 1.107 116 R CA -0.353 55.585 56.100 -0.271 0.000 0.978 116 R CB 0.930 30.890 30.300 -0.566 0.000 1.227 116 R HN 0.608 nan 8.270 nan 0.000 0.473 117 S N 1.247 116.838 115.700 -0.183 0.000 2.555 117 S HA 0.069 4.525 4.470 -0.023 0.000 0.293 117 S C -0.249 174.283 174.600 -0.113 0.000 1.248 117 S CA 0.093 58.220 58.200 -0.122 0.000 1.096 117 S CB -0.218 62.914 63.200 -0.112 0.000 0.881 117 S HN 0.621 nan 8.310 nan 0.000 0.498 118 K N 1.637 121.996 120.400 -0.068 0.000 3.230 118 K HA -0.137 4.169 4.320 -0.023 0.000 0.285 118 K C 0.215 176.775 176.600 -0.067 0.000 1.196 118 K CA 1.109 57.372 56.287 -0.039 0.000 0.838 118 K CB -2.147 30.330 32.500 -0.039 0.000 1.262 118 K HN 1.130 nan 8.250 nan 0.000 0.492 119 G N -2.405 106.311 108.800 -0.141 0.000 2.321 119 G HA2 0.613 4.559 3.960 -0.023 0.000 0.296 119 G HA3 0.613 4.559 3.960 -0.023 0.000 0.296 119 G C -0.508 174.010 174.900 -0.636 0.000 1.287 119 G CA 0.397 45.248 45.100 -0.415 0.000 0.846 119 G HN 0.731 nan 8.290 nan 0.000 0.508 120 G N -1.882 106.232 108.800 -1.144 0.000 2.427 120 G HA2 0.895 4.841 3.960 -0.023 0.000 0.306 120 G HA3 0.895 4.841 3.960 -0.023 0.000 0.306 120 G C -1.325 173.226 174.900 -0.581 0.000 1.280 120 G CA 0.656 45.385 45.100 -0.619 0.000 0.837 120 G HN 2.224 nan 8.290 nan 0.000 0.482 121 A N -0.651 121.888 122.820 -0.468 0.000 2.520 121 A HA 0.799 5.105 4.320 -0.023 0.000 0.298 121 A C -1.518 175.787 177.584 -0.465 0.000 1.051 121 A CA -0.567 51.181 52.037 -0.482 0.000 0.690 121 A CB 1.281 19.803 19.000 -0.797 0.000 1.281 121 A HN 0.874 nan 8.150 nan 0.000 0.402 122 H N 0.714 119.732 119.070 -0.086 0.000 2.459 122 H HA 0.627 5.169 4.556 -0.024 0.000 0.332 122 H C -0.793 174.447 175.328 -0.147 0.000 1.094 122 H CA -0.314 55.673 56.048 -0.101 0.000 1.224 122 H CB 1.501 31.212 29.762 -0.085 0.000 1.449 122 H HN 0.505 nan 8.280 nan 0.000 0.484 123 L N 4.784 125.976 121.223 -0.051 0.000 2.305 123 L HA 0.426 4.752 4.340 -0.023 0.000 0.284 123 L C -0.739 176.068 176.870 -0.104 0.000 1.013 123 L CA -0.583 54.200 54.840 -0.094 0.000 0.819 123 L CB 1.147 43.145 42.059 -0.101 0.000 1.227 123 L HN 0.521 nan 8.230 nan 0.000 0.417 124 I N 3.628 124.101 120.570 -0.160 0.000 2.411 124 I HA 0.301 4.457 4.170 -0.023 0.000 0.284 124 I C -0.182 175.790 176.117 -0.242 0.000 1.012 124 I CA -0.464 60.692 61.300 -0.240 0.000 1.119 124 I CB 1.754 39.501 38.000 -0.423 0.000 1.261 124 I HN 0.648 nan 8.210 nan 0.000 0.448 125 K N 5.691 126.019 120.400 -0.121 0.000 2.234 125 K HA 0.397 4.703 4.320 -0.023 0.000 0.277 125 K C 0.192 176.814 176.600 0.037 0.000 1.038 125 K CA -0.262 55.994 56.287 -0.052 0.000 0.888 125 K CB 1.123 33.627 32.500 0.007 0.000 1.091 125 K HN 0.768 nan 8.250 nan 0.000 0.467 126 T N 1.521 116.089 114.554 0.024 0.000 2.882 126 T HA 0.233 4.569 4.350 -0.023 0.000 0.287 126 T C -1.553 173.262 174.700 0.193 0.000 1.014 126 T CA -1.570 60.656 62.100 0.210 0.000 1.049 126 T CB 1.044 70.014 68.868 0.170 0.000 1.001 126 T HN 0.424 nan 8.240 nan 0.000 0.525 127 P HA -0.032 nan 4.420 nan 0.000 0.220 127 P C 0.756 178.129 177.300 0.121 0.000 1.148 127 P CA 0.816 64.005 63.100 0.147 0.000 0.803 127 P CB 0.020 31.803 31.700 0.139 0.000 0.782 128 N N -0.646 118.137 118.700 0.139 0.000 2.314 128 N HA 0.117 4.843 4.740 -0.023 0.000 0.200 128 N C 1.138 176.693 175.510 0.075 0.000 1.135 128 N CA 0.911 54.009 53.050 0.080 0.000 0.835 128 N CB -0.057 38.456 38.487 0.042 0.000 0.989 128 N HN 0.186 nan 8.380 nan 0.000 0.478 129 G N 0.048 108.896 108.800 0.079 0.000 2.140 129 G HA2 -0.220 3.726 3.960 -0.023 0.000 0.211 129 G HA3 -0.220 3.726 3.960 -0.023 0.000 0.211 129 G C -0.337 174.603 174.900 0.067 0.000 1.013 129 G CA -0.258 44.882 45.100 0.067 0.000 0.705 129 G HN 0.253 nan 8.290 nan 0.000 0.508 130 S N -0.322 115.404 115.700 0.043 0.000 2.525 130 S HA 0.738 5.194 4.470 -0.023 0.000 0.290 130 S C 0.275 174.824 174.600 -0.085 0.000 1.152 130 S CA -0.456 57.736 58.200 -0.013 0.000 1.072 130 S CB 1.609 64.760 63.200 -0.082 0.000 1.027 130 S HN 0.378 nan 8.310 nan 0.000 0.500 131 I N 2.755 123.253 120.570 -0.119 0.000 2.354 131 I HA 0.263 4.419 4.170 -0.023 0.000 0.286 131 I C -0.515 175.464 176.117 -0.231 0.000 1.007 131 I CA -0.734 60.472 61.300 -0.156 0.000 1.167 131 I CB 1.321 39.255 38.000 -0.111 0.000 1.320 131 I HN 0.254 nan 8.210 nan 0.000 0.458 132 V N 7.759 127.520 119.914 -0.256 0.000 2.572 132 V HA 0.199 4.305 4.120 -0.023 0.000 0.291 132 V C 0.285 176.287 176.094 -0.153 0.000 1.039 132 V CA 0.173 62.342 62.300 -0.218 0.000 1.055 132 V CB 0.980 32.667 31.823 -0.227 0.000 0.969 132 V HN 0.460 nan 8.190 nan 0.000 0.482 133 I N 4.434 124.925 120.570 -0.131 0.000 2.389 133 I HA 0.691 4.847 4.170 -0.023 0.000 0.288 133 I C 0.085 176.161 176.117 -0.068 0.000 0.999 133 I CA -0.352 60.875 61.300 -0.122 0.000 1.129 133 I CB 1.708 39.609 38.000 -0.166 0.000 1.288 133 I HN 0.657 nan 8.210 nan 0.000 0.444 134 A N 7.956 130.764 122.820 -0.021 0.000 2.353 134 A HA 0.789 5.095 4.320 -0.023 0.000 0.299 134 A C -0.895 176.731 177.584 0.070 0.000 1.089 134 A CA -0.467 51.602 52.037 0.053 0.000 0.736 134 A CB 0.885 19.960 19.000 0.124 0.000 1.195 134 A HN 0.664 nan 8.150 nan 0.000 0.447 135 L N 3.086 124.331 121.223 0.036 0.000 2.309 135 L HA 0.637 4.963 4.340 -0.023 0.000 0.282 135 L C -0.496 176.451 176.870 0.127 0.000 1.036 135 L CA -0.851 53.993 54.840 0.008 0.000 0.806 135 L CB 1.159 43.199 42.059 -0.032 0.000 1.220 135 L HN 0.841 nan 8.230 nan 0.000 0.429 136 Y N -0.369 119.951 120.300 0.033 0.000 2.536 136 Y HA 0.691 5.226 4.550 -0.025 0.000 0.347 136 Y C -1.118 174.806 175.900 0.040 0.000 1.000 136 Y CA -1.347 56.783 58.100 0.050 0.000 1.051 136 Y CB 1.651 40.160 38.460 0.082 0.000 1.259 136 Y HN 0.399 nan 8.280 nan 0.000 0.468 137 D N 2.100 122.591 120.400 0.152 0.000 2.505 137 D HA 0.217 4.843 4.640 -0.023 0.000 0.250 137 D C 0.004 176.385 176.300 0.134 0.000 1.164 137 D CA -0.388 53.645 54.000 0.055 0.000 0.870 137 D CB 1.534 42.348 40.800 0.024 0.000 1.160 137 D HN 0.866 nan 8.370 nan 0.000 0.549 138 E N 1.729 122.011 120.200 0.137 0.000 2.265 138 E HA -0.129 4.207 4.350 -0.023 0.000 0.196 138 E C 0.906 177.547 176.600 0.068 0.000 0.996 138 E CA 0.728 57.208 56.400 0.133 0.000 0.832 138 E CB 0.436 30.212 29.700 0.126 0.000 0.756 138 E HN 0.524 nan 8.360 nan 0.000 0.491 139 E N 0.597 120.821 120.200 0.039 0.000 2.418 139 E HA -0.082 4.254 4.350 -0.023 0.000 0.197 139 E C 0.800 177.413 176.600 0.022 0.000 1.026 139 E CA 0.644 57.056 56.400 0.020 0.000 0.862 139 E CB 0.123 29.825 29.700 0.003 0.000 0.799 139 E HN 0.183 nan 8.360 nan 0.000 0.518 140 K N 1.012 121.433 120.400 0.036 0.000 2.576 140 K HA 0.048 4.354 4.320 -0.023 0.000 0.209 140 K C -0.332 176.291 176.600 0.037 0.000 1.049 140 K CA -0.123 56.181 56.287 0.029 0.000 1.140 140 K CB 0.685 33.202 32.500 0.027 0.000 0.871 140 K HN -0.161 nan 8.250 nan 0.000 0.479 141 E N 0.447 120.674 120.200 0.045 0.000 2.586 141 E HA -0.226 4.110 4.350 -0.023 0.000 0.259 141 E C -0.662 175.976 176.600 0.062 0.000 1.107 141 E CA 1.056 57.482 56.400 0.044 0.000 0.754 141 E CB -1.580 28.134 29.700 0.024 0.000 1.335 141 E HN 0.547 nan 8.360 nan 0.000 0.411 142 Q N 0.087 119.946 119.800 0.099 0.000 2.204 142 Q HA 0.534 4.860 4.340 -0.023 0.000 0.254 142 Q C -0.029 176.037 176.000 0.110 0.000 0.981 142 Q CA -0.480 55.399 55.803 0.126 0.000 0.897 142 Q CB 1.267 30.119 28.738 0.190 0.000 1.273 142 Q HN 0.222 nan 8.270 nan 0.000 0.464 143 D N -2.177 118.209 120.400 -0.023 0.000 2.579 143 D HA 0.154 4.781 4.640 -0.023 0.000 0.257 143 D C -0.014 175.919 176.300 -0.613 0.000 1.176 143 D CA -0.872 53.011 54.000 -0.196 0.000 0.914 143 D CB 0.857 41.609 40.800 -0.079 0.000 1.431 143 D HN 0.468 nan 8.370 nan 0.000 0.454 144 K N -0.171 119.792 120.400 -0.727 0.000 2.097 144 K HA -0.028 4.278 4.320 -0.023 0.000 0.205 144 K C 1.673 178.111 176.600 -0.268 0.000 1.050 144 K CA 1.241 57.096 56.287 -0.720 0.000 0.938 144 K CB -0.540 31.785 32.500 -0.292 0.000 0.718 144 K HN 0.413 nan 8.250 nan 0.000 0.442 145 G N 1.418 110.098 108.800 -0.201 0.000 2.414 145 G HA2 -0.256 3.690 3.960 -0.023 0.000 0.215 145 G HA3 -0.256 3.690 3.960 -0.023 0.000 0.215 145 G C 1.110 175.890 174.900 -0.200 0.000 1.188 145 G CA 0.997 46.004 45.100 -0.156 0.000 0.783 145 G HN 0.424 nan 8.290 nan 0.000 0.537 146 N N 0.704 119.294 118.700 -0.182 0.000 2.166 146 N HA -0.113 4.613 4.740 -0.023 0.000 0.186 146 N C 2.523 177.876 175.510 -0.262 0.000 1.019 146 N CA 1.567 54.472 53.050 -0.242 0.000 0.856 146 N CB -0.055 38.366 38.487 -0.110 0.000 0.993 146 N HN 0.434 nan 8.380 nan 0.000 0.426 147 S N 0.678 116.281 115.700 -0.161 0.000 2.402 147 S HA -0.121 4.335 4.470 -0.023 0.000 0.229 147 S C 1.873 176.291 174.600 -0.303 0.000 1.021 147 S CA 0.590 58.748 58.200 -0.070 0.000 0.974 147 S CB -0.210 63.055 63.200 0.108 0.000 0.800 147 S HN 0.260 nan 8.310 nan 0.000 0.484 148 R N 1.149 121.264 120.500 -0.642 0.000 2.075 148 R HA -0.063 4.263 4.340 -0.023 0.000 0.232 148 R C 2.141 178.156 176.300 -0.476 0.000 1.126 148 R CA 1.838 57.372 56.100 -0.944 0.000 0.963 148 R CB -0.866 28.913 30.300 -0.869 0.000 0.858 148 R HN 0.468 nan 8.270 nan 0.000 0.435 149 T N -0.155 114.203 114.554 -0.327 0.000 2.746 149 T HA -0.162 4.174 4.350 -0.023 0.000 0.267 149 T C 1.802 176.396 174.700 -0.176 0.000 1.039 149 T CA 1.659 63.630 62.100 -0.215 0.000 1.142 149 T CB -0.298 68.479 68.868 -0.152 0.000 0.866 149 T HN 0.286 nan 8.240 nan 0.000 0.444 150 S N 0.870 116.462 115.700 -0.180 0.000 2.368 150 S HA -0.072 4.384 4.470 -0.023 0.000 0.225 150 S C 2.390 177.010 174.600 0.034 0.000 1.030 150 S CA 1.324 59.510 58.200 -0.022 0.000 0.999 150 S CB -0.514 62.717 63.200 0.050 0.000 0.844 150 S HN 0.521 nan 8.310 nan 0.000 0.459 151 A N 1.340 124.113 122.820 -0.078 0.000 1.902 151 A HA 0.052 4.358 4.320 -0.023 0.000 0.217 151 A C 2.231 179.711 177.584 -0.174 0.000 1.181 151 A CA 1.459 53.451 52.037 -0.076 0.000 0.623 151 A CB -0.827 18.082 19.000 -0.151 0.000 0.818 151 A HN 0.572 nan 8.150 nan 0.000 0.443 152 L N -0.782 120.245 121.223 -0.327 0.000 2.046 152 L HA -0.195 4.131 4.340 -0.023 0.000 0.208 152 L C 3.115 179.777 176.870 -0.346 0.000 1.077 152 L CA 1.062 55.573 54.840 -0.548 0.000 0.747 152 L CB -0.541 40.901 42.059 -1.028 0.000 0.896 152 L HN 0.439 nan 8.230 nan 0.000 0.432 153 A N -0.301 122.476 122.820 -0.071 0.000 1.908 153 A HA -0.275 4.031 4.320 -0.023 0.000 0.218 153 A C 2.178 179.908 177.584 0.244 0.000 1.181 153 A CA 1.645 53.867 52.037 0.308 0.000 0.627 153 A CB -0.798 18.468 19.000 0.444 0.000 0.818 153 A HN 0.391 nan 8.150 nan 0.000 0.445 154 F N 0.976 120.894 119.950 -0.054 0.000 2.113 154 F HA -0.009 4.507 4.527 -0.019 0.000 0.297 154 F C 2.571 178.192 175.800 -0.299 0.000 1.103 154 F CA 0.700 58.481 58.000 -0.364 0.000 1.248 154 F CB -0.889 38.007 39.000 -0.174 0.000 0.999 154 F HN 0.256 nan 8.300 nan 0.000 0.475 155 A N -0.026 122.584 122.820 -0.349 0.000 1.908 155 A HA -0.279 4.027 4.320 -0.023 0.000 0.218 155 A C 2.288 179.798 177.584 -0.122 0.000 1.181 155 A CA 1.930 53.643 52.037 -0.540 0.000 0.627 155 A CB -1.092 17.288 19.000 -1.034 0.000 0.818 155 A HN 0.579 nan 8.150 nan 0.000 0.445 156 E N -1.652 118.673 120.200 0.208 0.000 2.077 156 E HA -0.256 4.080 4.350 -0.023 0.000 0.193 156 E C 1.881 178.662 176.600 0.302 0.000 0.989 156 E CA 1.510 58.200 56.400 0.484 0.000 0.800 156 E CB -0.376 29.674 29.700 0.584 0.000 0.746 156 E HN 0.677 nan 8.360 nan 0.000 0.452 157 Y N 1.461 121.740 120.300 -0.035 0.000 2.128 157 Y HA -0.219 4.319 4.550 -0.020 0.000 0.284 157 Y C 1.959 177.816 175.900 -0.071 0.000 1.154 157 Y CA 1.698 59.729 58.100 -0.116 0.000 1.149 157 Y CB -0.433 37.685 38.460 -0.571 0.000 0.976 157 Y HN 0.048 nan 8.280 nan 0.000 0.505 158 L N -0.764 120.262 121.223 -0.328 0.000 2.017 158 L HA -0.295 4.031 4.340 -0.023 0.000 0.208 158 L C 2.762 179.628 176.870 -0.005 0.000 1.073 158 L CA 1.936 56.620 54.840 -0.259 0.000 0.745 158 L CB -1.044 40.794 42.059 -0.369 0.000 0.894 158 L HN 0.387 nan 8.230 nan 0.000 0.432 159 H N 0.647 119.720 119.070 0.006 0.000 2.319 159 H HA -0.201 4.341 4.556 -0.024 0.000 0.299 159 H C 2.109 177.462 175.328 0.041 0.000 1.092 159 H CA 1.987 58.088 56.048 0.087 0.000 1.302 159 H CB 0.176 30.074 29.762 0.227 0.000 1.373 159 H HN 0.457 nan 8.280 nan 0.000 0.497 160 Q N -0.085 119.727 119.800 0.020 0.000 2.291 160 Q HA -0.034 4.292 4.340 -0.023 0.000 0.205 160 Q C 1.914 177.854 176.000 -0.099 0.000 0.970 160 Q CA 1.249 57.032 55.803 -0.033 0.000 0.876 160 Q CB 0.305 29.116 28.738 0.121 0.000 0.935 160 Q HN 0.287 nan 8.270 nan 0.000 0.455 161 S N -1.072 114.551 115.700 -0.128 0.000 2.575 161 S HA 0.213 4.669 4.470 -0.023 0.000 0.215 161 S C 1.027 175.529 174.600 -0.163 0.000 0.966 161 S CA 0.466 58.604 58.200 -0.104 0.000 0.911 161 S CB 0.894 63.994 63.200 -0.166 0.000 0.780 161 S HN 0.613 nan 8.310 nan 0.000 0.514 162 G N 0.376 109.024 108.800 -0.253 0.000 2.159 162 G HA2 -0.230 3.716 3.960 -0.023 0.000 0.227 162 G HA3 -0.230 3.716 3.960 -0.023 0.000 0.227 162 G C -0.151 174.442 174.900 -0.512 0.000 0.986 162 G CA -0.271 44.586 45.100 -0.406 0.000 0.651 162 G HN 0.479 nan 8.290 nan 0.000 0.523 163 Y N 0.000 120.268 120.300 -0.054 0.000 2.660 163 Y HA 0.000 4.537 4.550 -0.022 0.000 0.201 163 Y CA 0.000 58.090 58.100 -0.016 0.000 1.940 163 Y CB 0.000 38.461 38.460 0.002 0.000 1.050 163 Y HN 0.000 nan 8.280 nan 0.000 0.758