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 3iy6_1_A DATA FIRST_RESID 1 DATA SEQUENCE LMTQIPASMS ISVGDRVTMN CKASQNVDSN VDWYQQKTGQ SPNLLIYKAS DATA SEQUENCE NRNTGVPDRF TGSGSGTDFT FTISNMQAED LAVYYCMQST SYPLTFGSGT DATA SEQUENCE KLEIKRA 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.885 176.870 0.026 0.000 1.165 1 L CA 0.000 54.852 54.840 0.019 0.000 0.813 1 L CB 0.000 42.075 42.059 0.027 0.000 0.961 2 M N -0.483 119.140 119.600 0.038 0.000 2.520 2 M HA 0.628 5.108 4.480 -0.000 0.000 0.283 2 M C -1.513 174.827 176.300 0.067 0.000 1.237 2 M CA 0.019 55.349 55.300 0.050 0.000 0.885 2 M CB 2.645 35.267 32.600 0.036 0.000 1.727 2 M HN 0.418 nan 8.290 nan 0.000 0.468 3 T N 2.246 116.847 114.554 0.078 0.000 2.879 3 T HA 0.527 4.877 4.350 -0.000 0.000 0.290 3 T C -1.560 173.203 174.700 0.105 0.000 0.993 3 T CA -0.557 61.592 62.100 0.082 0.000 0.975 3 T CB 1.527 70.437 68.868 0.070 0.000 0.981 3 T HN 0.625 nan 8.240 nan 0.000 0.439 4 Q N 2.996 122.861 119.800 0.109 0.000 2.331 4 Q HA 0.732 5.072 4.340 -0.000 0.000 0.267 4 Q C -1.434 174.633 176.000 0.111 0.000 1.006 4 Q CA -0.890 54.997 55.803 0.139 0.000 0.818 4 Q CB 1.369 30.197 28.738 0.151 0.000 1.276 4 Q HN 0.672 nan 8.270 nan 0.000 0.450 5 I N 4.509 125.149 120.570 0.117 0.000 2.619 5 I HA 0.685 4.855 4.170 -0.000 0.000 0.292 5 I C -2.852 173.314 176.117 0.082 0.000 1.100 5 I CA -2.264 59.085 61.300 0.082 0.000 1.043 5 I CB 2.342 40.382 38.000 0.067 0.000 1.239 5 I HN 0.490 nan 8.210 nan 0.000 0.420 6 P HA 0.382 nan 4.420 nan 0.000 0.281 6 P C -0.294 177.032 177.300 0.043 0.000 1.281 6 P CA -0.414 62.711 63.100 0.042 0.000 0.811 6 P CB 1.585 33.300 31.700 0.026 0.000 1.154 7 A N 0.411 123.252 122.820 0.034 0.000 1.874 7 A HA 0.056 4.376 4.320 -0.000 0.000 0.214 7 A C 1.432 179.032 177.584 0.026 0.000 1.189 7 A CA 1.392 53.447 52.037 0.030 0.000 0.615 7 A CB -0.873 18.143 19.000 0.027 0.000 0.830 7 A HN 0.584 nan 8.150 nan 0.000 0.443 8 S N -1.548 114.166 115.700 0.024 0.000 2.568 8 S HA 0.671 5.141 4.470 -0.000 0.000 0.302 8 S C -0.834 173.778 174.600 0.020 0.000 1.082 8 S CA -0.439 57.775 58.200 0.024 0.000 1.009 8 S CB 1.258 64.470 63.200 0.021 0.000 1.069 8 S HN 0.376 nan 8.310 nan 0.000 0.500 9 M N 4.290 123.903 119.600 0.021 0.000 2.106 9 M HA 0.356 4.836 4.480 -0.000 0.000 0.241 9 M C -0.818 175.488 176.300 0.010 0.000 0.946 9 M CA -0.538 54.767 55.300 0.008 0.000 1.024 9 M CB 0.983 33.582 32.600 -0.003 0.000 2.191 9 M HN 0.509 nan 8.290 nan 0.000 0.429 10 S N 5.249 120.952 115.700 0.006 0.000 2.505 10 S HA 0.774 5.244 4.470 -0.000 0.000 0.276 10 S C 0.037 174.635 174.600 -0.003 0.000 1.274 10 S CA -0.658 57.546 58.200 0.006 0.000 1.053 10 S CB 0.188 63.392 63.200 0.007 0.000 0.919 10 S HN 0.936 nan 8.310 nan 0.000 0.490 11 I N -0.418 120.151 120.570 -0.002 0.000 2.802 11 I HA 0.692 4.862 4.170 -0.000 0.000 0.298 11 I C -0.725 175.386 176.117 -0.010 0.000 1.176 11 I CA -0.772 60.519 61.300 -0.015 0.000 1.025 11 I CB 2.185 40.169 38.000 -0.027 0.000 1.243 11 I HN 0.519 nan 8.210 nan 0.000 0.424 12 S N 3.236 118.926 115.700 -0.017 0.000 2.646 12 S HA 0.502 4.972 4.470 -0.000 0.000 0.276 12 S C -0.160 174.429 174.600 -0.018 0.000 1.222 12 S CA -0.610 57.582 58.200 -0.014 0.000 1.014 12 S CB 1.826 65.016 63.200 -0.016 0.000 0.991 12 S HN 0.479 nan 8.310 nan 0.000 0.533 13 V N 2.380 122.287 119.914 -0.012 0.000 2.673 13 V HA 0.373 4.493 4.120 -0.000 0.000 0.303 13 V C 1.529 177.607 176.094 -0.026 0.000 1.046 13 V CA 1.582 63.874 62.300 -0.015 0.000 1.126 13 V CB 0.089 31.909 31.823 -0.006 0.000 0.934 13 V HN 1.270 nan 8.190 nan 0.000 0.487 14 G N 3.633 112.410 108.800 -0.037 0.000 2.284 14 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.230 14 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.230 14 G C 0.122 174.986 174.900 -0.059 0.000 1.021 14 G CA 0.169 45.242 45.100 -0.045 0.000 0.619 14 G HN 0.670 nan 8.290 nan 0.000 0.510 15 D N 0.412 120.778 120.400 -0.057 0.000 2.352 15 D HA 0.497 5.137 4.640 -0.000 0.000 0.238 15 D C 0.937 177.180 176.300 -0.096 0.000 1.286 15 D CA 0.101 54.061 54.000 -0.066 0.000 0.923 15 D CB 0.424 41.190 40.800 -0.056 0.000 1.146 15 D HN 0.554 nan 8.370 nan 0.000 0.471 16 R N 0.003 120.441 120.500 -0.103 0.000 2.668 16 R HA 0.692 5.032 4.340 -0.000 0.000 0.279 16 R C -1.436 174.779 176.300 -0.142 0.000 0.976 16 R CA -0.765 55.250 56.100 -0.142 0.000 0.978 16 R CB 1.389 31.609 30.300 -0.133 0.000 1.133 16 R HN 0.237 nan 8.270 nan 0.000 0.484 17 V N 1.516 121.315 119.914 -0.191 0.000 3.114 17 V HA 0.612 4.732 4.120 -0.000 0.000 0.308 17 V C -1.531 174.431 176.094 -0.220 0.000 1.168 17 V CA -0.306 61.890 62.300 -0.174 0.000 1.015 17 V CB 2.876 34.609 31.823 -0.150 0.000 1.050 17 V HN 0.960 nan 8.190 nan 0.000 0.433 18 T N 6.181 120.636 114.554 -0.164 0.000 2.928 18 T HA 0.635 4.985 4.350 -0.000 0.000 0.296 18 T C -0.736 173.905 174.700 -0.098 0.000 1.000 18 T CA -0.369 61.635 62.100 -0.161 0.000 0.989 18 T CB 1.277 70.077 68.868 -0.113 0.000 1.005 18 T HN 0.918 nan 8.240 nan 0.000 0.442 19 M N 2.033 121.575 119.600 -0.097 0.000 2.393 19 M HA 0.807 5.287 4.480 -0.000 0.000 0.316 19 M C -1.138 175.228 176.300 0.110 0.000 1.087 19 M CA -0.476 54.825 55.300 0.001 0.000 0.937 19 M CB 1.508 34.133 32.600 0.041 0.000 1.668 19 M HN 0.126 nan 8.290 nan 0.000 0.438 20 N N 1.806 120.643 118.700 0.228 0.000 2.312 20 N HA 0.818 5.558 4.740 -0.000 0.000 0.296 20 N C -1.684 174.060 175.510 0.389 0.000 1.193 20 N CA -0.527 52.724 53.050 0.333 0.000 0.773 20 N CB 2.230 40.826 38.487 0.182 0.000 1.435 20 N HN 0.865 nan 8.380 nan 0.000 0.484 21 C N 0.017 119.560 119.300 0.406 0.000 2.898 21 C HA 0.572 5.032 4.460 -0.000 0.000 0.304 21 C C -0.750 174.378 174.990 0.230 0.000 1.237 21 C CA -0.787 58.392 59.018 0.269 0.000 1.529 21 C CB 1.873 29.717 27.740 0.173 0.000 2.021 21 C HN 0.575 nan 8.230 nan 0.000 0.474 22 K N 1.259 121.755 120.400 0.161 0.000 2.422 22 K HA 0.785 5.105 4.320 -0.000 0.000 0.251 22 K C -0.892 175.780 176.600 0.120 0.000 0.933 22 K CA -0.206 56.159 56.287 0.130 0.000 0.798 22 K CB 2.223 34.772 32.500 0.083 0.000 1.238 22 K HN 0.775 nan 8.250 nan 0.000 0.428 23 A N 0.989 123.886 122.820 0.129 0.000 2.337 23 A HA 0.411 4.731 4.320 -0.000 0.000 0.331 23 A C 0.566 178.195 177.584 0.075 0.000 1.137 23 A CA -0.580 51.522 52.037 0.108 0.000 0.807 23 A CB 1.331 20.424 19.000 0.155 0.000 1.250 23 A HN 0.693 nan 8.150 nan 0.000 0.468 24 S N -0.030 115.704 115.700 0.056 0.000 2.406 24 S HA -0.013 4.457 4.470 -0.000 0.000 0.228 24 S C 0.855 175.480 174.600 0.041 0.000 1.020 24 S CA 1.239 59.465 58.200 0.043 0.000 0.965 24 S CB -0.095 63.126 63.200 0.034 0.000 0.798 24 S HN 0.739 nan 8.310 nan 0.000 0.488 25 Q N -0.226 119.603 119.800 0.048 0.000 2.943 25 Q HA 0.346 4.686 4.340 -0.000 0.000 0.328 25 Q C -1.276 174.762 176.000 0.064 0.000 0.934 25 Q CA -1.017 54.814 55.803 0.045 0.000 0.782 25 Q CB 0.641 29.399 28.738 0.035 0.000 1.470 25 Q HN 0.065 nan 8.270 nan 0.000 0.503 26 N N 1.083 119.818 118.700 0.057 0.000 2.520 26 N HA 0.138 4.878 4.740 -0.000 0.000 0.273 26 N C -0.055 175.504 175.510 0.080 0.000 1.155 26 N CA 0.212 53.308 53.050 0.076 0.000 0.967 26 N CB 1.389 39.909 38.487 0.055 0.000 1.092 26 N HN 0.465 nan 8.380 nan 0.000 0.457 27 V N -1.832 118.156 119.914 0.123 0.000 3.329 27 V HA 0.235 4.355 4.120 -0.000 0.000 0.317 27 V C 0.288 176.441 176.094 0.098 0.000 1.495 27 V CA -0.415 61.931 62.300 0.077 0.000 1.105 27 V CB -0.139 31.707 31.823 0.040 0.000 0.985 27 V HN 0.445 nan 8.190 nan 0.000 0.475 28 D N 1.935 122.428 120.400 0.155 0.000 4.344 28 D HA -0.266 4.374 4.640 -0.000 0.000 0.144 28 D C 1.134 177.576 176.300 0.238 0.000 0.730 28 D CA 2.228 56.320 54.000 0.154 0.000 1.156 28 D CB -1.523 39.324 40.800 0.079 0.000 0.570 28 D HN 0.599 nan 8.370 nan 0.000 0.533 29 S N 0.317 116.081 115.700 0.107 0.000 2.937 29 S HA 0.136 4.606 4.470 -0.000 0.000 0.252 29 S C -0.129 174.403 174.600 -0.114 0.000 1.022 29 S CA -0.036 58.213 58.200 0.081 0.000 1.079 29 S CB -0.027 63.234 63.200 0.101 0.000 1.035 29 S HN 0.461 nan 8.310 nan 0.000 0.594 30 N N 1.660 120.269 118.700 -0.152 0.000 3.124 30 N HA 0.306 5.046 4.740 -0.000 0.000 0.284 30 N C -0.802 174.525 175.510 -0.305 0.000 1.209 30 N CA -0.178 52.773 53.050 -0.164 0.000 1.149 30 N CB 0.367 38.800 38.487 -0.090 0.000 1.434 30 N HN -0.051 nan 8.380 nan 0.000 0.529 31 V N 0.969 120.637 119.914 -0.411 0.000 2.686 31 V HA 0.390 4.510 4.120 -0.000 0.000 0.306 31 V C -0.909 174.937 176.094 -0.414 0.000 1.065 31 V CA -0.877 61.094 62.300 -0.548 0.000 0.894 31 V CB 1.819 33.044 31.823 -0.997 0.000 1.004 31 V HN 0.655 nan 8.190 nan 0.000 0.424 32 D N 2.057 122.208 120.400 -0.415 0.000 2.467 32 D HA 0.593 5.233 4.640 -0.000 0.000 0.245 32 D C -1.249 174.721 176.300 -0.549 0.000 1.038 32 D CA -0.972 52.831 54.000 -0.329 0.000 1.038 32 D CB 1.531 42.216 40.800 -0.193 0.000 1.278 32 D HN 0.384 nan 8.370 nan 0.000 0.564 33 W N -0.743 120.373 121.300 -0.307 0.000 2.839 33 W HA 0.503 5.163 4.660 0.000 0.000 0.334 33 W C -1.227 175.001 176.519 -0.484 0.000 1.064 33 W CA -0.769 56.419 57.345 -0.262 0.000 1.236 33 W CB 1.627 30.925 29.460 -0.270 0.000 1.405 33 W HN 0.159 nan 8.180 nan 0.000 0.478 34 Y N 1.398 121.850 120.300 0.253 0.000 2.468 34 Y HA 0.422 4.972 4.550 -0.000 0.000 0.342 34 Y C -0.007 175.920 175.900 0.045 0.000 1.021 34 Y CA -1.231 56.953 58.100 0.140 0.000 1.079 34 Y CB 2.220 40.790 38.460 0.184 0.000 1.226 34 Y HN 0.248 nan 8.280 nan 0.000 0.460 35 Q N 2.557 122.369 119.800 0.021 0.000 2.333 35 Q HA 0.276 4.616 4.340 -0.000 0.000 0.268 35 Q C -1.394 174.557 176.000 -0.082 0.000 1.007 35 Q CA -0.852 54.783 55.803 -0.280 0.000 0.810 35 Q CB 1.668 30.170 28.738 -0.393 0.000 1.264 35 Q HN 0.777 nan 8.270 nan 0.000 0.452 36 Q N 4.610 124.385 119.800 -0.041 0.000 2.462 36 Q HA 0.262 4.602 4.340 -0.000 0.000 0.247 36 Q C -0.949 175.036 176.000 -0.025 0.000 1.044 36 Q CA -0.462 55.349 55.803 0.014 0.000 0.803 36 Q CB 0.809 29.611 28.738 0.106 0.000 1.190 36 Q HN 0.405 nan 8.270 nan 0.000 0.507 37 K N 1.677 122.055 120.400 -0.037 0.000 2.380 37 K HA 0.069 4.389 4.320 -0.000 0.000 0.267 37 K C 0.154 176.753 176.600 -0.002 0.000 0.990 37 K CA 0.173 56.448 56.287 -0.020 0.000 0.946 37 K CB 0.392 32.886 32.500 -0.010 0.000 0.937 37 K HN 0.678 nan 8.250 nan 0.000 0.491 38 T N -1.361 113.198 114.554 0.008 0.000 2.902 38 T HA 0.200 4.550 4.350 -0.000 0.000 0.301 38 T C 1.054 175.756 174.700 0.005 0.000 1.012 38 T CA 0.060 62.167 62.100 0.011 0.000 1.151 38 T CB 0.500 69.379 68.868 0.017 0.000 0.946 38 T HN 0.838 nan 8.240 nan 0.000 0.542 39 G N 2.427 111.227 108.800 0.001 0.000 2.160 39 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.244 39 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.244 39 G C -0.240 174.654 174.900 -0.010 0.000 1.022 39 G CA 0.367 45.465 45.100 -0.004 0.000 0.741 39 G HN 1.033 nan 8.290 nan 0.000 0.508 40 Q N -1.080 118.712 119.800 -0.014 0.000 2.626 40 Q HA 0.621 4.961 4.340 -0.000 0.000 0.300 40 Q C -0.219 175.762 176.000 -0.032 0.000 0.988 40 Q CA -0.566 55.225 55.803 -0.020 0.000 0.761 40 Q CB 1.362 30.092 28.738 -0.013 0.000 1.494 40 Q HN 0.301 nan 8.270 nan 0.000 0.439 41 S N 1.035 116.712 115.700 -0.038 0.000 2.614 41 S HA 0.455 4.925 4.470 -0.000 0.000 0.265 41 S C -2.319 172.250 174.600 -0.052 0.000 1.303 41 S CA -0.926 57.238 58.200 -0.060 0.000 1.000 41 S CB 0.086 63.252 63.200 -0.056 0.000 0.935 41 S HN 0.300 nan 8.310 nan 0.000 0.551 42 P HA 0.292 nan 4.420 nan 0.000 0.274 42 P C -0.777 176.548 177.300 0.042 0.000 1.256 42 P CA -0.658 62.424 63.100 -0.031 0.000 0.795 42 P CB 0.353 31.968 31.700 -0.142 0.000 1.038 43 N N -0.537 118.245 118.700 0.136 0.000 2.329 43 N HA 0.516 5.256 4.740 -0.000 0.000 0.282 43 N C -1.530 174.112 175.510 0.219 0.000 1.198 43 N CA -0.923 52.212 53.050 0.142 0.000 0.790 43 N CB 0.959 39.468 38.487 0.036 0.000 1.579 43 N HN 0.119 nan 8.380 nan 0.000 0.475 44 L N 1.202 122.508 121.223 0.139 0.000 2.371 44 L HA 0.400 4.740 4.340 -0.000 0.000 0.272 44 L C -0.144 176.665 176.870 -0.101 0.000 1.124 44 L CA -0.080 54.716 54.840 -0.073 0.000 0.816 44 L CB 0.871 42.929 42.059 -0.002 0.000 1.129 44 L HN 0.826 nan 8.230 nan 0.000 0.448 45 L N 3.550 124.677 121.223 -0.159 0.000 2.666 45 L HA 0.390 4.730 4.340 -0.000 0.000 0.184 45 L C -0.387 176.499 176.870 0.026 0.000 1.092 45 L CA -0.143 54.628 54.840 -0.116 0.000 0.857 45 L CB 0.266 42.195 42.059 -0.216 0.000 1.281 45 L HN 0.399 nan 8.230 nan 0.000 0.489 46 I N -0.519 120.097 120.570 0.076 0.000 2.647 46 I HA 0.318 4.488 4.170 -0.000 0.000 0.295 46 I C -1.252 174.953 176.117 0.146 0.000 1.078 46 I CA -0.614 60.773 61.300 0.146 0.000 1.048 46 I CB 2.138 40.300 38.000 0.270 0.000 1.239 46 I HN 0.014 nan 8.210 nan 0.000 0.421 47 Y N 2.858 123.169 120.300 0.019 0.000 2.524 47 Y HA 0.644 5.194 4.550 -0.000 0.000 0.347 47 Y C 0.257 176.157 175.900 -0.000 0.000 1.005 47 Y CA -1.921 56.160 58.100 -0.031 0.000 1.025 47 Y CB 1.466 39.900 38.460 -0.043 0.000 1.275 47 Y HN 0.643 nan 8.280 nan 0.000 0.460 48 K N 2.093 122.509 120.400 0.026 0.000 3.395 48 K HA -0.148 4.172 4.320 -0.000 0.000 0.293 48 K C 0.628 177.212 176.600 -0.028 0.000 1.344 48 K CA 0.889 57.166 56.287 -0.018 0.000 0.864 48 K CB -1.538 30.940 32.500 -0.038 0.000 1.483 48 K HN 2.104 nan 8.250 nan 0.000 0.497 49 A N -2.254 120.552 122.820 -0.023 0.000 3.261 49 A HA -0.286 4.034 4.320 -0.000 0.000 0.240 49 A C 1.140 178.831 177.584 0.178 0.000 0.644 49 A CA 2.360 54.440 52.037 0.071 0.000 1.228 49 A CB -1.804 17.261 19.000 0.108 0.000 1.281 49 A HN 0.789 nan 8.150 nan 0.000 0.685 50 S N -0.575 115.168 115.700 0.071 0.000 2.820 50 S HA 0.219 4.689 4.470 -0.000 0.000 0.265 50 S C -0.152 174.436 174.600 -0.019 0.000 1.043 50 S CA -0.197 58.047 58.200 0.073 0.000 1.245 50 S CB 0.208 63.452 63.200 0.073 0.000 1.187 50 S HN 0.637 nan 8.310 nan 0.000 0.673 51 N N 2.543 121.152 118.700 -0.151 0.000 2.438 51 N HA 0.357 5.097 4.740 -0.000 0.000 0.282 51 N C -0.389 174.978 175.510 -0.239 0.000 1.037 51 N CA -0.222 52.665 53.050 -0.272 0.000 0.942 51 N CB 0.934 39.076 38.487 -0.575 0.000 1.136 51 N HN 0.225 nan 8.380 nan 0.000 0.481 52 R N 0.970 121.420 120.500 -0.084 0.000 2.390 52 R HA 0.178 4.518 4.340 -0.000 0.000 0.291 52 R C 0.492 176.838 176.300 0.076 0.000 1.070 52 R CA -0.381 55.735 56.100 0.026 0.000 1.014 52 R CB 1.033 31.374 30.300 0.068 0.000 1.007 52 R HN 0.549 nan 8.270 nan 0.000 0.466 53 N N 0.571 119.372 118.700 0.169 0.000 2.467 53 N HA 0.040 4.780 4.740 -0.000 0.000 0.262 53 N C -0.602 174.989 175.510 0.135 0.000 1.234 53 N CA -0.327 52.877 53.050 0.258 0.000 0.952 53 N CB 0.870 39.477 38.487 0.200 0.000 1.158 53 N HN 0.370 nan 8.380 nan 0.000 0.463 54 T N 1.285 115.912 114.554 0.121 0.000 2.933 54 T HA 0.173 4.523 4.350 -0.000 0.000 0.306 54 T C 1.232 175.965 174.700 0.056 0.000 1.045 54 T CA 0.958 63.103 62.100 0.076 0.000 1.143 54 T CB 0.444 69.348 68.868 0.060 0.000 1.003 54 T HN 0.822 nan 8.240 nan 0.000 0.540 55 G N 1.864 110.695 108.800 0.051 0.000 2.253 55 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.251 55 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.251 55 G C 0.249 175.178 174.900 0.049 0.000 0.998 55 G CA -0.023 45.104 45.100 0.044 0.000 0.621 55 G HN 0.817 nan 8.290 nan 0.000 0.524 56 V N 4.092 124.037 119.914 0.051 0.000 2.555 56 V HA 0.459 4.579 4.120 -0.000 0.000 0.286 56 V C -0.817 175.353 176.094 0.127 0.000 1.044 56 V CA -0.921 61.409 62.300 0.051 0.000 1.026 56 V CB 1.175 32.999 31.823 0.002 0.000 0.981 56 V HN 0.349 nan 8.190 nan 0.000 0.480 57 P HA 0.210 nan 4.420 nan 0.000 0.274 57 P C -0.178 177.266 177.300 0.240 0.000 1.231 57 P CA -0.467 62.754 63.100 0.201 0.000 0.790 57 P CB 0.719 32.549 31.700 0.216 0.000 0.951 58 D N 0.237 120.714 120.400 0.129 0.000 2.371 58 D HA -0.130 4.510 4.640 -0.000 0.000 0.234 58 D C 1.564 177.884 176.300 0.032 0.000 1.049 58 D CA 0.099 54.153 54.000 0.090 0.000 0.907 58 D CB -0.426 40.400 40.800 0.043 0.000 0.891 58 D HN 0.402 nan 8.370 nan 0.000 0.531 59 R N 0.374 120.868 120.500 -0.009 0.000 2.280 59 R HA 0.001 4.341 4.340 -0.000 0.000 0.207 59 R C -0.420 175.650 176.300 -0.383 0.000 1.043 59 R CA 0.253 56.224 56.100 -0.215 0.000 1.006 59 R CB -0.326 29.801 30.300 -0.288 0.000 0.885 59 R HN 0.114 nan 8.270 nan 0.000 0.467 60 F N 1.664 121.580 119.950 -0.057 0.000 2.421 60 F HA 0.393 4.920 4.527 -0.000 0.000 0.337 60 F C 0.174 175.914 175.800 -0.099 0.000 1.105 60 F CA -0.505 57.428 58.000 -0.111 0.000 1.049 60 F CB 2.019 41.152 39.000 0.222 0.000 1.139 60 F HN -0.058 nan 8.300 nan 0.000 0.479 61 T N -0.413 114.078 114.554 -0.106 0.000 2.894 61 T HA 0.812 5.162 4.350 -0.000 0.000 0.309 61 T C -0.483 174.195 174.700 -0.037 0.000 1.208 61 T CA -1.103 60.977 62.100 -0.034 0.000 1.016 61 T CB 1.719 70.539 68.868 -0.081 0.000 1.192 61 T HN 0.847 nan 8.240 nan 0.000 0.491 62 G N 0.140 108.984 108.800 0.073 0.000 2.533 62 G HA2 0.786 4.746 3.960 -0.000 0.000 0.304 62 G HA3 0.786 4.746 3.960 -0.000 0.000 0.304 62 G C -0.800 174.196 174.900 0.160 0.000 1.263 62 G CA -0.509 44.682 45.100 0.151 0.000 0.964 62 G HN 1.421 nan 8.290 nan 0.000 0.479 63 S N -1.221 114.620 115.700 0.235 0.000 2.661 63 S HA 0.943 5.413 4.470 -0.000 0.000 0.268 63 S C -0.337 174.435 174.600 0.287 0.000 1.162 63 S CA -0.015 58.303 58.200 0.197 0.000 0.817 63 S CB 1.590 64.840 63.200 0.084 0.000 1.141 63 S HN 2.566 nan 8.310 nan 0.000 0.477 64 G N -0.032 108.854 108.800 0.143 0.000 2.337 64 G HA2 0.514 4.474 3.960 -0.000 0.000 0.310 64 G HA3 0.514 4.474 3.960 -0.000 0.000 0.310 64 G C -1.029 173.703 174.900 -0.280 0.000 1.534 64 G CA -0.071 44.950 45.100 -0.132 0.000 0.982 64 G HN 2.021 nan 8.290 nan 0.000 0.672 65 S N -0.365 115.032 115.700 -0.505 0.000 2.540 65 S HA 0.893 5.363 4.470 -0.000 0.000 0.275 65 S C 1.082 175.490 174.600 -0.321 0.000 1.123 65 S CA 0.500 58.531 58.200 -0.281 0.000 0.907 65 S CB 1.645 64.767 63.200 -0.130 0.000 1.081 65 S HN 2.872 nan 8.310 nan 0.000 0.476 66 G N 2.386 111.111 108.800 -0.125 0.000 4.230 66 G HA2 -0.425 3.535 3.960 -0.000 0.000 0.340 66 G HA3 -0.425 3.535 3.960 -0.000 0.000 0.340 66 G C 0.914 175.796 174.900 -0.030 0.000 1.315 66 G CA 1.973 47.043 45.100 -0.049 0.000 1.033 66 G HN 2.164 nan 8.290 nan 0.000 0.741 67 T N -2.657 111.827 114.554 -0.115 0.000 3.058 67 T HA 0.488 4.838 4.350 -0.000 0.000 0.278 67 T C -0.224 174.418 174.700 -0.096 0.000 0.974 67 T CA 0.919 63.017 62.100 -0.004 0.000 0.893 67 T CB 0.902 69.787 68.868 0.028 0.000 1.138 67 T HN 0.393 nan 8.240 nan 0.000 0.529 68 D N 0.820 120.985 120.400 -0.391 0.000 2.502 68 D HA 0.668 5.308 4.640 -0.000 0.000 0.249 68 D C -1.282 174.698 176.300 -0.533 0.000 1.092 68 D CA -0.353 53.496 54.000 -0.251 0.000 0.839 68 D CB 1.356 42.083 40.800 -0.122 0.000 1.264 68 D HN 0.210 nan 8.370 nan 0.000 0.511 69 F N 0.160 120.215 119.950 0.175 0.000 2.576 69 F HA 0.582 5.109 4.527 -0.000 0.000 0.313 69 F C 0.403 176.452 175.800 0.415 0.000 1.078 69 F CA -0.616 57.549 58.000 0.274 0.000 0.921 69 F CB 2.451 41.618 39.000 0.279 0.000 1.232 69 F HN -0.059 nan 8.300 nan 0.000 0.459 70 T N 2.245 117.095 114.554 0.492 0.000 2.893 70 T HA 0.432 4.782 4.350 -0.000 0.000 0.293 70 T C -1.745 172.954 174.700 -0.002 0.000 1.027 70 T CA -0.507 61.740 62.100 0.245 0.000 0.988 70 T CB 1.474 70.392 68.868 0.084 0.000 1.043 70 T HN 0.370 nan 8.240 nan 0.000 0.461 71 F N 2.316 121.872 119.950 -0.655 0.000 2.443 71 F HA 0.687 5.214 4.527 -0.000 0.000 0.335 71 F C 0.027 175.560 175.800 -0.445 0.000 1.104 71 F CA -0.430 57.054 58.000 -0.859 0.000 1.013 71 F CB 1.648 39.732 39.000 -1.526 0.000 1.136 71 F HN 0.462 nan 8.300 nan 0.000 0.470 72 T N 7.331 121.308 114.554 -0.961 0.000 2.861 72 T HA 0.656 5.006 4.350 -0.000 0.000 0.287 72 T C -0.924 173.213 174.700 -0.940 0.000 1.003 72 T CA -0.555 61.109 62.100 -0.727 0.000 0.977 72 T CB 0.580 69.215 68.868 -0.388 0.000 0.996 72 T HN 0.508 nan 8.240 nan 0.000 0.448 73 I N 4.606 124.744 120.570 -0.719 0.000 2.382 73 I HA 0.243 4.413 4.170 -0.000 0.000 0.286 73 I C 1.516 177.388 176.117 -0.409 0.000 1.002 73 I CA -0.698 60.209 61.300 -0.655 0.000 1.135 73 I CB 2.070 39.722 38.000 -0.580 0.000 1.288 73 I HN 0.795 nan 8.210 nan 0.000 0.448 74 S N 4.079 119.572 115.700 -0.345 0.000 2.371 74 S HA -0.007 4.463 4.470 -0.000 0.000 0.224 74 S C 0.546 175.035 174.600 -0.186 0.000 1.029 74 S CA 0.545 58.609 58.200 -0.226 0.000 0.978 74 S CB -0.404 62.688 63.200 -0.179 0.000 0.833 74 S HN 0.755 nan 8.310 nan 0.000 0.466 75 N N 0.777 119.360 118.700 -0.196 0.000 2.540 75 N HA 0.375 5.115 4.740 -0.000 0.000 0.275 75 N C -1.324 174.097 175.510 -0.148 0.000 1.053 75 N CA -0.194 52.775 53.050 -0.136 0.000 0.876 75 N CB 1.565 39.992 38.487 -0.100 0.000 1.284 75 N HN 0.241 nan 8.380 nan 0.000 0.518 76 M N 2.459 121.986 119.600 -0.121 0.000 2.188 76 M HA 0.136 4.616 4.480 -0.000 0.000 0.354 76 M C -0.660 175.613 176.300 -0.045 0.000 1.342 76 M CA 0.220 55.463 55.300 -0.095 0.000 1.117 76 M CB 0.490 33.051 32.600 -0.066 0.000 1.670 76 M HN 0.423 nan 8.290 nan 0.000 0.466 77 Q N 2.762 122.553 119.800 -0.016 0.000 2.306 77 Q HA 0.477 4.817 4.340 -0.000 0.000 0.269 77 Q C 0.604 176.632 176.000 0.046 0.000 1.053 77 Q CA 0.034 55.847 55.803 0.015 0.000 0.879 77 Q CB 1.637 30.392 28.738 0.028 0.000 1.344 77 Q HN 0.934 nan 8.270 nan 0.000 0.464 78 A N 0.878 123.724 122.820 0.044 0.000 1.902 78 A HA -0.217 4.103 4.320 -0.000 0.000 0.217 78 A C 1.537 179.164 177.584 0.072 0.000 1.181 78 A CA 2.026 54.093 52.037 0.051 0.000 0.623 78 A CB -0.504 18.519 19.000 0.038 0.000 0.818 78 A HN 0.799 nan 8.150 nan 0.000 0.443 79 E N -0.054 120.196 120.200 0.082 0.000 2.333 79 E HA -0.197 4.153 4.350 -0.000 0.000 0.198 79 E C 0.037 176.721 176.600 0.140 0.000 1.007 79 E CA 1.170 57.628 56.400 0.097 0.000 0.845 79 E CB -0.475 29.281 29.700 0.094 0.000 0.766 79 E HN 0.523 nan 8.360 nan 0.000 0.507 80 D N 1.593 122.104 120.400 0.185 0.000 2.363 80 D HA 0.052 4.692 4.640 -0.000 0.000 0.226 80 D C 0.774 177.246 176.300 0.286 0.000 1.020 80 D CA 0.149 54.328 54.000 0.299 0.000 0.892 80 D CB -0.233 40.770 40.800 0.339 0.000 0.900 80 D HN 0.297 nan 8.370 nan 0.000 0.531 81 L N -1.137 120.192 121.223 0.176 0.000 2.417 81 L HA 0.635 4.975 4.340 -0.000 0.000 0.268 81 L C 0.157 177.095 176.870 0.113 0.000 1.158 81 L CA -0.363 54.573 54.840 0.160 0.000 0.819 81 L CB 1.083 43.203 42.059 0.102 0.000 1.112 81 L HN -0.025 nan 8.230 nan 0.000 0.458 82 A N 1.661 124.552 122.820 0.117 0.000 2.388 82 A HA 0.442 4.762 4.320 -0.000 0.000 0.275 82 A C -1.345 176.268 177.584 0.048 0.000 1.011 82 A CA -0.214 51.846 52.037 0.038 0.000 0.532 82 A CB -0.781 18.201 19.000 -0.030 0.000 1.606 82 A HN 0.925 nan 8.150 nan 0.000 0.736 83 V N 0.810 120.711 119.914 -0.022 0.000 2.435 83 V HA 0.627 4.747 4.120 -0.000 0.000 0.290 83 V C -0.970 175.044 176.094 -0.133 0.000 1.030 83 V CA -0.310 61.968 62.300 -0.036 0.000 0.881 83 V CB 1.040 32.811 31.823 -0.087 0.000 0.983 83 V HN 0.705 nan 8.190 nan 0.000 0.445 84 Y N 3.646 123.878 120.300 -0.114 0.000 2.419 84 Y HA 0.698 5.248 4.550 -0.000 0.000 0.328 84 Y C -0.478 175.345 175.900 -0.127 0.000 1.162 84 Y CA -1.052 57.047 58.100 -0.001 0.000 1.174 84 Y CB 1.382 39.867 38.460 0.042 0.000 1.228 84 Y HN 0.512 nan 8.280 nan 0.000 0.473 85 Y N 0.387 120.913 120.300 0.377 0.000 2.457 85 Y HA 0.493 5.043 4.550 -0.000 0.000 0.343 85 Y C -0.166 175.920 175.900 0.311 0.000 0.994 85 Y CA -1.418 56.882 58.100 0.333 0.000 1.031 85 Y CB 1.493 40.133 38.460 0.300 0.000 1.246 85 Y HN 0.820 nan 8.280 nan 0.000 0.449 86 C N 2.572 121.983 119.300 0.184 0.000 2.335 86 C HA 0.930 5.390 4.460 -0.000 0.000 0.363 86 C C -0.264 174.638 174.990 -0.147 0.000 1.198 86 C CA -0.846 57.912 59.018 -0.435 0.000 2.279 86 C CB 1.104 28.274 27.740 -0.951 0.000 2.334 86 C HN 1.010 nan 8.230 nan 0.000 0.559 87 M N 2.087 121.483 119.600 -0.340 0.000 2.414 87 M HA 0.378 4.858 4.480 -0.000 0.000 0.287 87 M C -1.295 174.785 176.300 -0.368 0.000 1.181 87 M CA -0.160 54.916 55.300 -0.374 0.000 0.933 87 M CB 2.172 34.381 32.600 -0.651 0.000 1.732 87 M HN 1.042 nan 8.290 nan 0.000 0.486 88 Q N 1.675 121.291 119.800 -0.307 0.000 2.248 88 Q HA 0.690 5.030 4.340 -0.000 0.000 0.263 88 Q C -1.200 174.686 176.000 -0.190 0.000 1.007 88 Q CA -0.841 54.809 55.803 -0.254 0.000 0.877 88 Q CB 1.973 30.601 28.738 -0.184 0.000 1.315 88 Q HN 0.677 nan 8.270 nan 0.000 0.454 89 S N 0.783 116.405 115.700 -0.131 0.000 2.828 89 S HA 0.071 4.541 4.470 -0.000 0.000 0.240 89 S C 0.307 174.895 174.600 -0.019 0.000 0.912 89 S CA -0.149 58.018 58.200 -0.056 0.000 1.100 89 S CB 0.638 63.804 63.200 -0.057 0.000 1.271 89 S HN 0.792 nan 8.310 nan 0.000 0.476 90 T N 1.484 116.019 114.554 -0.031 0.000 2.737 90 T HA 0.159 4.509 4.350 -0.000 0.000 0.265 90 T C 0.599 175.296 174.700 -0.004 0.000 1.038 90 T CA 1.314 63.402 62.100 -0.019 0.000 1.144 90 T CB 0.117 68.976 68.868 -0.015 0.000 0.866 90 T HN 0.404 nan 8.240 nan 0.000 0.434 91 S N -1.741 113.980 115.700 0.035 0.000 2.615 91 S HA 0.523 4.993 4.470 -0.000 0.000 0.268 91 S C -2.163 172.554 174.600 0.193 0.000 1.146 91 S CA -0.842 57.382 58.200 0.040 0.000 0.818 91 S CB 0.759 63.966 63.200 0.011 0.000 1.111 91 S HN 0.165 nan 8.310 nan 0.000 0.465 92 Y N 2.437 122.717 120.300 -0.033 0.000 2.335 92 Y HA 0.531 5.081 4.550 -0.000 0.000 0.323 92 Y C -1.611 174.274 175.900 -0.026 0.000 1.224 92 Y CA -2.115 55.965 58.100 -0.034 0.000 1.241 92 Y CB -0.123 38.320 38.460 -0.027 0.000 1.235 92 Y HN 0.421 nan 8.280 nan 0.000 0.492 93 P HA 0.232 nan 4.420 nan 0.000 0.281 93 P C -1.027 176.232 177.300 -0.068 0.000 1.249 93 P CA -0.493 62.585 63.100 -0.036 0.000 0.810 93 P CB 1.006 32.678 31.700 -0.047 0.000 1.008 94 L N 1.592 122.694 121.223 -0.202 0.000 2.417 94 L HA 0.366 4.706 4.340 -0.000 0.000 0.268 94 L C 0.859 177.631 176.870 -0.164 0.000 1.158 94 L CA 0.734 55.469 54.840 -0.174 0.000 0.819 94 L CB -0.146 41.759 42.059 -0.256 0.000 1.112 94 L HN 0.489 nan 8.230 nan 0.000 0.458 95 T N 2.277 116.721 114.554 -0.184 0.000 2.909 95 T HA 0.600 4.950 4.350 -0.000 0.000 0.299 95 T C -0.709 173.890 174.700 -0.170 0.000 1.073 95 T CA -0.329 61.708 62.100 -0.105 0.000 0.999 95 T CB 1.534 70.378 68.868 -0.039 0.000 1.098 95 T HN 0.109 nan 8.240 nan 0.000 0.477 96 F N 0.783 120.711 119.950 -0.036 0.000 2.483 96 F HA 0.685 5.212 4.527 -0.000 0.000 0.329 96 F C 1.136 176.966 175.800 0.050 0.000 1.064 96 F CA -0.418 57.581 58.000 -0.003 0.000 0.986 96 F CB 1.403 40.386 39.000 -0.029 0.000 1.218 96 F HN 0.705 nan 8.300 nan 0.000 0.484 97 G N -0.128 108.858 108.800 0.309 0.000 2.504 97 G HA2 0.347 4.307 3.960 -0.000 0.000 0.288 97 G HA3 0.347 4.307 3.960 -0.000 0.000 0.288 97 G C 0.437 175.504 174.900 0.278 0.000 1.182 97 G CA -0.344 44.887 45.100 0.219 0.000 0.894 97 G HN 0.706 nan 8.290 nan 0.000 0.521 98 S N -0.593 115.212 115.700 0.175 0.000 2.474 98 S HA 0.322 4.792 4.470 -0.000 0.000 0.235 98 S C 1.283 175.932 174.600 0.082 0.000 0.997 98 S CA 0.488 58.778 58.200 0.149 0.000 0.949 98 S CB -0.513 62.744 63.200 0.094 0.000 0.766 98 S HN 2.230 nan 8.310 nan 0.000 0.517 99 G N -0.291 108.494 108.800 -0.026 0.000 2.697 99 G HA2 0.121 4.081 3.960 -0.000 0.000 0.686 99 G HA3 0.121 4.081 3.960 -0.000 0.000 0.686 99 G C -0.786 174.046 174.900 -0.114 0.000 1.179 99 G CA -0.668 44.231 45.100 -0.335 0.000 0.765 99 G HN 0.310 nan 8.290 nan 0.000 0.649 100 T N 1.908 116.413 114.554 -0.082 0.000 2.906 100 T HA 0.472 4.822 4.350 -0.000 0.000 0.302 100 T C 0.164 174.901 174.700 0.061 0.000 1.002 100 T CA -0.617 61.499 62.100 0.026 0.000 0.988 100 T CB 1.450 70.366 68.868 0.079 0.000 0.972 100 T HN 0.736 nan 8.240 nan 0.000 0.447 101 K N 3.829 124.255 120.400 0.044 0.000 2.312 101 K HA 0.385 4.705 4.320 -0.000 0.000 0.287 101 K C -0.555 176.104 176.600 0.097 0.000 1.062 101 K CA -0.754 55.577 56.287 0.074 0.000 0.934 101 K CB 0.416 32.941 32.500 0.042 0.000 1.027 101 K HN 0.311 nan 8.250 nan 0.000 0.478 102 L N 5.418 126.738 121.223 0.162 0.000 2.264 102 L HA 0.288 4.628 4.340 -0.000 0.000 0.289 102 L C -0.841 176.094 176.870 0.108 0.000 1.044 102 L CA 0.009 54.930 54.840 0.135 0.000 0.807 102 L CB 0.845 43.036 42.059 0.219 0.000 1.192 102 L HN 0.761 nan 8.230 nan 0.000 0.425 103 E N 5.463 125.703 120.200 0.066 0.000 2.199 103 E HA 0.462 4.812 4.350 -0.000 0.000 0.269 103 E C -1.041 175.583 176.600 0.041 0.000 0.899 103 E CA -0.948 55.484 56.400 0.053 0.000 0.772 103 E CB 1.885 31.608 29.700 0.039 0.000 1.155 103 E HN 0.476 nan 8.360 nan 0.000 0.408 104 I N 2.623 123.218 120.570 0.041 0.000 2.396 104 I HA 0.122 4.292 4.170 -0.000 0.000 0.289 104 I C 0.358 176.487 176.117 0.019 0.000 1.056 104 I CA -0.414 60.904 61.300 0.029 0.000 1.365 104 I CB 0.610 38.630 38.000 0.033 0.000 1.407 104 I HN 0.650 nan 8.210 nan 0.000 0.509 105 K N 7.183 127.591 120.400 0.012 0.000 2.339 105 K HA 0.248 4.568 4.320 -0.000 0.000 0.286 105 K C -0.067 176.537 176.600 0.006 0.000 1.050 105 K CA -0.253 56.039 56.287 0.007 0.000 0.956 105 K CB 0.994 33.495 32.500 0.002 0.000 0.990 105 K HN 0.601 nan 8.250 nan 0.000 0.475 106 R N 2.557 123.062 120.500 0.007 0.000 2.922 106 R HA 0.595 4.935 4.340 -0.000 0.000 0.256 106 R C -0.941 175.361 176.300 0.005 0.000 1.138 106 R CA -0.699 55.405 56.100 0.006 0.000 0.995 106 R CB 1.341 31.646 30.300 0.009 0.000 1.226 106 R HN 0.683 nan 8.270 nan 0.000 0.481 107 A N 0.000 122.822 122.820 0.004 0.000 2.254 107 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 107 A CA 0.000 52.039 52.037 0.003 0.000 0.836 107 A CB 0.000 19.001 19.000 0.002 0.000 0.831 107 A HN 0.000 nan 8.150 nan 0.000 0.486