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 3hei_1_F DATA FIRST_RESID 18 DATA SEQUENCE ADRHTVFWNS SNPKFRNEDY TIHVQLNDYV DIIcPHYEDH SVADAAMEQY DATA SEQUENCE ILYLVEHEEY QLcQPQSKDQ VRWQcNRPSA KHGPEKLSEK FQRFTPFTLG DATA SEQUENCE KEFKEGHSYY YISKPIHQHE DRcLRLKVTV KI 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 18 A HA 0.000 nan 4.320 nan 0.000 0.244 18 A C 0.000 177.522 177.584 -0.104 0.000 1.274 18 A CA 0.000 51.976 52.037 -0.102 0.000 0.836 18 A CB 0.000 18.892 19.000 -0.181 0.000 0.831 19 D N 1.106 121.450 120.400 -0.093 0.000 2.455 19 D HA 0.077 4.717 4.640 -0.000 0.000 0.228 19 D C 0.312 176.663 176.300 0.085 0.000 1.070 19 D CA 0.484 54.501 54.000 0.028 0.000 0.881 19 D CB 0.358 41.211 40.800 0.089 0.000 1.087 19 D HN 0.558 nan 8.370 nan 0.000 0.498 20 R N 0.253 120.713 120.500 -0.068 0.000 2.589 20 R HA 0.466 4.805 4.340 -0.000 0.000 0.293 20 R C -0.487 175.678 176.300 -0.225 0.000 0.963 20 R CA -0.603 55.490 56.100 -0.011 0.000 0.905 20 R CB 1.736 31.996 30.300 -0.067 0.000 1.144 20 R HN 0.209 nan 8.270 nan 0.000 0.459 21 H N 1.175 120.224 119.070 -0.034 0.000 2.609 21 H HA 0.223 4.779 4.556 -0.000 0.000 0.344 21 H C -0.547 174.735 175.328 -0.077 0.000 1.040 21 H CA -0.641 55.370 56.048 -0.063 0.000 1.216 21 H CB 2.380 32.079 29.762 -0.106 0.000 1.529 21 H HN 0.433 nan 8.280 nan 0.000 0.519 22 T N 3.433 117.987 114.554 -0.001 0.000 2.771 22 T HA 0.287 4.637 4.350 -0.000 0.000 0.291 22 T C 0.330 174.984 174.700 -0.076 0.000 0.954 22 T CA -0.574 61.461 62.100 -0.108 0.000 1.045 22 T CB 0.957 69.718 68.868 -0.179 0.000 0.917 22 T HN 0.203 nan 8.240 nan 0.000 0.484 23 V N 4.353 124.193 119.914 -0.124 0.000 2.407 23 V HA 0.400 4.520 4.120 -0.000 0.000 0.291 23 V C -0.729 175.384 176.094 0.030 0.000 1.018 23 V CA -0.942 61.390 62.300 0.053 0.000 0.842 23 V CB 0.994 32.880 31.823 0.106 0.000 0.996 23 V HN 0.832 nan 8.190 nan 0.000 0.426 24 F N 4.100 124.224 119.950 0.290 0.000 2.404 24 F HA 0.249 4.776 4.527 -0.000 0.000 0.359 24 F C 0.461 176.512 175.800 0.418 0.000 1.134 24 F CA -0.140 58.033 58.000 0.288 0.000 1.160 24 F CB 0.691 39.804 39.000 0.188 0.000 1.186 24 F HN 0.578 nan 8.300 nan 0.000 0.526 25 W N 7.169 128.673 121.300 0.341 0.000 1.864 25 W HA 0.252 4.912 4.660 -0.000 0.000 0.425 25 W C -1.113 175.445 176.519 0.065 0.000 0.791 25 W CA -0.411 57.040 57.345 0.176 0.000 1.650 25 W CB -0.075 29.413 29.460 0.047 0.000 1.791 25 W HN 0.608 nan 8.180 nan 0.000 0.266 26 N N 0.410 119.166 118.700 0.094 0.000 2.242 26 N HA 0.106 4.846 4.740 -0.000 0.000 0.292 26 N C 0.721 176.225 175.510 -0.009 0.000 1.125 26 N CA -0.441 52.712 53.050 0.173 0.000 0.783 26 N CB 1.823 40.419 38.487 0.181 0.000 1.558 26 N HN -0.011 nan 8.380 nan 0.000 0.472 27 S N -0.738 115.009 115.700 0.078 0.000 2.515 27 S HA -0.140 4.330 4.470 -0.000 0.000 0.231 27 S C 1.511 176.147 174.600 0.060 0.000 0.987 27 S CA 0.808 59.022 58.200 0.023 0.000 0.936 27 S CB -0.290 62.980 63.200 0.118 0.000 0.766 27 S HN 0.615 nan 8.310 nan 0.000 0.528 28 S N 1.377 117.126 115.700 0.082 0.000 2.605 28 S HA 0.158 4.628 4.470 -0.000 0.000 0.217 28 S C 0.334 174.969 174.600 0.058 0.000 0.958 28 S CA -0.548 57.692 58.200 0.067 0.000 0.919 28 S CB -0.708 62.531 63.200 0.064 0.000 0.780 28 S HN 0.457 nan 8.310 nan 0.000 0.507 29 N N 3.369 122.130 118.700 0.103 0.000 2.401 29 N HA 0.253 4.993 4.740 -0.000 0.000 0.255 29 N C -1.548 174.004 175.510 0.070 0.000 1.110 29 N CA -2.125 50.990 53.050 0.108 0.000 0.949 29 N CB 1.456 40.099 38.487 0.260 0.000 1.110 29 N HN 0.123 nan 8.380 nan 0.000 0.490 30 P HA -0.089 nan 4.420 nan 0.000 0.228 30 P C 0.450 177.665 177.300 -0.142 0.000 1.151 30 P CA 0.940 64.011 63.100 -0.049 0.000 0.770 30 P CB 0.414 32.080 31.700 -0.057 0.000 0.786 31 K N -0.900 119.311 120.400 -0.316 0.000 2.211 31 K HA -0.041 4.279 4.320 -0.000 0.000 0.203 31 K C 1.569 177.770 176.600 -0.664 0.000 1.050 31 K CA 1.025 56.889 56.287 -0.706 0.000 0.945 31 K CB -0.451 31.198 32.500 -1.419 0.000 0.732 31 K HN 0.181 nan 8.250 nan 0.000 0.451 32 F N 1.284 121.070 119.950 -0.272 0.000 2.780 32 F HA 0.024 4.550 4.527 -0.000 0.000 0.299 32 F C 2.126 177.879 175.800 -0.078 0.000 1.146 32 F CA 0.230 58.154 58.000 -0.127 0.000 1.428 32 F CB -0.064 38.841 39.000 -0.158 0.000 1.115 32 F HN 0.014 nan 8.300 nan 0.000 0.583 33 R N 0.466 120.999 120.500 0.055 0.000 2.117 33 R HA -0.184 4.156 4.340 -0.000 0.000 0.243 33 R C 0.828 177.152 176.300 0.040 0.000 1.143 33 R CA 2.049 58.175 56.100 0.043 0.000 0.968 33 R CB -0.583 29.722 30.300 0.007 0.000 0.863 33 R HN 0.112 nan 8.270 nan 0.000 0.444 34 N N 0.901 119.619 118.700 0.031 0.000 2.276 34 N HA 0.023 4.763 4.740 -0.000 0.000 0.212 34 N C -0.745 174.801 175.510 0.059 0.000 1.127 34 N CA 0.352 53.424 53.050 0.037 0.000 0.834 34 N CB 0.569 39.071 38.487 0.026 0.000 1.014 34 N HN 0.346 nan 8.380 nan 0.000 0.491 35 E N 0.213 120.464 120.200 0.085 0.000 2.539 35 E HA -0.220 4.130 4.350 -0.000 0.000 0.253 35 E C -0.688 175.995 176.600 0.137 0.000 1.145 35 E CA 1.013 57.473 56.400 0.100 0.000 0.738 35 E CB -1.106 28.614 29.700 0.032 0.000 1.308 35 E HN 0.532 nan 8.360 nan 0.000 0.409 36 D N -0.945 119.553 120.400 0.163 0.000 2.582 36 D HA -0.036 4.603 4.640 -0.000 0.000 0.246 36 D C -0.215 176.228 176.300 0.238 0.000 1.334 36 D CA -0.510 53.617 54.000 0.212 0.000 0.805 36 D CB -0.520 40.367 40.800 0.146 0.000 1.087 36 D HN 0.413 nan 8.370 nan 0.000 0.499 37 Y N 1.497 121.809 120.300 0.020 0.000 2.802 37 Y HA 0.177 4.727 4.550 -0.000 0.000 0.333 37 Y C -0.528 175.378 175.900 0.009 0.000 1.244 37 Y CA 0.535 58.577 58.100 -0.097 0.000 1.558 37 Y CB 0.444 38.667 38.460 -0.395 0.000 1.233 37 Y HN -0.111 nan 8.280 nan 0.000 0.547 38 T N 7.668 122.351 114.554 0.215 0.000 2.893 38 T HA 0.502 4.851 4.350 -0.000 0.000 0.293 38 T C -0.617 174.067 174.700 -0.027 0.000 1.027 38 T CA -0.653 61.461 62.100 0.024 0.000 0.988 38 T CB 1.427 70.328 68.868 0.054 0.000 1.043 38 T HN 0.630 nan 8.240 nan 0.000 0.461 39 I N -0.003 120.479 120.570 -0.146 0.000 2.846 39 I HA 0.810 4.980 4.170 -0.000 0.000 0.307 39 I C -0.867 175.165 176.117 -0.142 0.000 1.053 39 I CA -1.240 59.976 61.300 -0.139 0.000 1.050 39 I CB 2.086 39.934 38.000 -0.253 0.000 1.239 39 I HN 0.655 nan 8.210 nan 0.000 0.439 40 H N 4.020 122.943 119.070 -0.245 0.000 2.589 40 H HA 0.756 5.312 4.556 -0.000 0.000 0.335 40 H C -1.358 173.757 175.328 -0.355 0.000 1.019 40 H CA -0.615 55.288 56.048 -0.242 0.000 1.213 40 H CB 1.510 31.200 29.762 -0.122 0.000 1.472 40 H HN 0.731 nan 8.280 nan 0.000 0.508 41 V N 2.384 121.832 119.914 -0.776 0.000 3.126 41 V HA 0.616 4.736 4.120 -0.000 0.000 0.314 41 V C -0.608 175.153 176.094 -0.555 0.000 1.138 41 V CA -1.110 60.715 62.300 -0.791 0.000 1.034 41 V CB 1.826 33.101 31.823 -0.912 0.000 1.075 41 V HN 0.836 nan 8.190 nan 0.000 0.442 42 Q N 1.009 120.605 119.800 -0.339 0.000 2.257 42 Q HA 0.623 4.963 4.340 -0.000 0.000 0.262 42 Q C -0.732 175.186 176.000 -0.137 0.000 0.997 42 Q CA -0.716 54.973 55.803 -0.189 0.000 0.873 42 Q CB 1.680 30.349 28.738 -0.115 0.000 1.312 42 Q HN 0.961 nan 8.270 nan 0.000 0.450 43 L N 3.910 125.089 121.223 -0.074 0.000 2.543 43 L HA 0.041 4.380 4.340 -0.000 0.000 0.285 43 L C -0.111 176.717 176.870 -0.069 0.000 1.236 43 L CA 1.391 56.202 54.840 -0.048 0.000 0.871 43 L CB -0.173 41.871 42.059 -0.025 0.000 1.121 43 L HN 0.997 nan 8.230 nan 0.000 0.501 44 N N 0.577 119.220 118.700 -0.094 0.000 2.984 44 N HA -0.192 4.548 4.740 -0.000 0.000 0.227 44 N C -0.290 175.078 175.510 -0.238 0.000 0.903 44 N CA 1.146 54.099 53.050 -0.162 0.000 0.995 44 N CB -1.277 37.153 38.487 -0.094 0.000 1.065 44 N HN 0.660 nan 8.380 nan 0.000 0.585 45 D N -0.278 120.031 120.400 -0.152 0.000 2.384 45 D HA 0.296 4.935 4.640 -0.000 0.000 0.244 45 D C 0.327 176.525 176.300 -0.170 0.000 1.251 45 D CA 0.453 54.415 54.000 -0.064 0.000 0.961 45 D CB 0.255 41.066 40.800 0.018 0.000 1.116 45 D HN 0.067 nan 8.370 nan 0.000 0.484 46 Y N -0.852 119.491 120.300 0.072 0.000 2.446 46 Y HA 0.433 4.982 4.550 -0.000 0.000 0.345 46 Y C -0.014 175.935 175.900 0.081 0.000 0.984 46 Y CA -1.086 57.058 58.100 0.073 0.000 1.058 46 Y CB 1.742 40.205 38.460 0.004 0.000 1.220 46 Y HN -0.028 nan 8.280 nan 0.000 0.455 47 V N 3.782 123.832 119.914 0.227 0.000 2.398 47 V HA 0.451 4.571 4.120 -0.000 0.000 0.286 47 V C -1.146 174.975 176.094 0.045 0.000 1.026 47 V CA -0.507 61.855 62.300 0.103 0.000 0.868 47 V CB 1.178 33.033 31.823 0.053 0.000 0.982 47 V HN 0.750 nan 8.190 nan 0.000 0.443 48 D N 7.321 127.713 120.400 -0.013 0.000 2.454 48 D HA 0.387 5.027 4.640 -0.000 0.000 0.225 48 D C -0.078 176.155 176.300 -0.112 0.000 1.081 48 D CA 0.109 54.061 54.000 -0.080 0.000 0.864 48 D CB 1.555 42.291 40.800 -0.105 0.000 1.040 48 D HN 0.475 nan 8.370 nan 0.000 0.517 49 I N 3.436 123.940 120.570 -0.111 0.000 2.337 49 I HA 0.147 4.317 4.170 -0.000 0.000 0.291 49 I C 0.185 176.280 176.117 -0.038 0.000 1.046 49 I CA -0.474 60.795 61.300 -0.051 0.000 1.324 49 I CB 0.894 38.834 38.000 -0.100 0.000 1.409 49 I HN 0.078 nan 8.210 nan 0.000 0.494 50 I N 6.100 126.654 120.570 -0.026 0.000 2.312 50 I HA 0.212 4.382 4.170 -0.000 0.000 0.290 50 I C 0.388 176.619 176.117 0.190 0.000 1.008 50 I CA -0.383 60.914 61.300 -0.004 0.000 1.226 50 I CB 0.893 38.775 38.000 -0.198 0.000 1.371 50 I HN 0.567 nan 8.210 nan 0.000 0.468 51 c N 7.868 126.587 118.600 0.199 0.000 2.595 51 c HA 0.271 4.841 4.570 -0.000 0.000 0.384 51 c C -1.745 172.521 174.090 0.294 0.000 1.289 51 c CA -0.644 55.857 56.329 0.287 0.000 2.372 51 c CB 0.047 42.715 42.510 0.264 0.000 2.593 51 c HN 0.533 nan 8.230 nan 0.000 0.639 52 P HA 0.148 nan 4.420 nan 0.000 0.266 52 P C -0.845 176.516 177.300 0.102 0.000 1.195 52 P CA 0.780 63.986 63.100 0.177 0.000 0.768 52 P CB 0.243 32.106 31.700 0.271 0.000 0.838 53 H N 1.245 120.126 119.070 -0.315 0.000 2.954 53 H HA 0.544 5.100 4.556 -0.000 0.000 0.361 53 H C -1.630 173.373 175.328 -0.542 0.000 1.122 53 H CA -0.486 55.420 56.048 -0.236 0.000 1.217 53 H CB 0.761 30.485 29.762 -0.063 0.000 1.776 53 H HN 0.261 nan 8.280 nan 0.000 0.533 54 Y N 1.846 121.824 120.300 -0.537 0.000 2.406 54 Y HA 0.222 4.772 4.550 -0.000 0.000 0.340 54 Y C 0.343 176.016 175.900 -0.378 0.000 0.975 54 Y CA -0.960 56.957 58.100 -0.304 0.000 1.056 54 Y CB 1.645 40.008 38.460 -0.162 0.000 1.210 54 Y HN 0.653 nan 8.280 nan 0.000 0.448 55 E N 1.618 121.778 120.200 -0.066 0.000 2.392 55 E HA -0.002 4.348 4.350 -0.000 0.000 0.256 55 E C -0.019 176.604 176.600 0.037 0.000 1.145 55 E CA -0.237 56.154 56.400 -0.015 0.000 0.929 55 E CB 0.812 30.522 29.700 0.016 0.000 0.998 55 E HN 0.781 nan 8.360 nan 0.000 0.442 56 D N 0.703 121.122 120.400 0.031 0.000 2.495 56 D HA -0.205 4.434 4.640 -0.000 0.000 0.201 56 D C 0.240 176.675 176.300 0.225 0.000 1.041 56 D CA 1.803 55.848 54.000 0.075 0.000 0.890 56 D CB -0.352 40.444 40.800 -0.007 0.000 1.089 56 D HN 0.393 nan 8.370 nan 0.000 0.471 57 H N -1.983 117.085 119.070 -0.004 0.000 2.499 57 H HA 0.574 5.129 4.556 -0.000 0.000 0.352 57 H C 1.239 176.568 175.328 0.001 0.000 1.237 57 H CA -0.000 56.042 56.048 -0.010 0.000 1.343 57 H CB 1.670 31.427 29.762 -0.008 0.000 1.578 57 H HN 0.236 nan 8.280 nan 0.000 0.577 58 S N -1.675 114.097 115.700 0.120 0.000 7.290 58 S HA -0.072 4.398 4.470 -0.000 0.000 0.044 58 S C -0.534 174.085 174.600 0.032 0.000 1.493 58 S CA 0.042 58.289 58.200 0.079 0.000 1.012 58 S CB -0.483 62.779 63.200 0.102 0.000 0.992 58 S HN 0.301 nan 8.310 nan 0.000 0.536 59 V N 3.298 123.211 119.914 -0.002 0.000 2.555 59 V HA 0.887 5.007 4.120 -0.000 0.000 0.302 59 V C 0.695 176.694 176.094 -0.159 0.000 1.038 59 V CA -0.360 61.888 62.300 -0.086 0.000 0.887 59 V CB 1.262 33.000 31.823 -0.143 0.000 0.991 59 V HN 1.041 nan 8.190 nan 0.000 0.434 60 A N 2.591 125.318 122.820 -0.154 0.000 2.483 60 A HA 0.215 4.535 4.320 -0.000 0.000 0.238 60 A C 1.167 178.628 177.584 -0.205 0.000 1.070 60 A CA -0.121 51.820 52.037 -0.159 0.000 0.770 60 A CB -0.046 18.874 19.000 -0.134 0.000 1.008 60 A HN 0.922 nan 8.150 nan 0.000 0.497 61 D N 1.766 122.063 120.400 -0.172 0.000 2.157 61 D HA -0.232 4.408 4.640 -0.000 0.000 0.191 61 D C 2.103 178.313 176.300 -0.150 0.000 1.004 61 D CA 2.355 56.257 54.000 -0.162 0.000 0.854 61 D CB -0.318 40.420 40.800 -0.104 0.000 0.936 61 D HN 0.691 nan 8.370 nan 0.000 0.446 62 A N 0.200 122.946 122.820 -0.124 0.000 2.067 62 A HA 0.090 4.410 4.320 -0.000 0.000 0.219 62 A C 2.109 179.626 177.584 -0.113 0.000 1.158 62 A CA 1.745 53.728 52.037 -0.090 0.000 0.661 62 A CB -0.261 18.691 19.000 -0.080 0.000 0.801 62 A HN 0.240 nan 8.150 nan 0.000 0.452 63 A N -1.100 121.601 122.820 -0.198 0.000 2.275 63 A HA 0.453 4.773 4.320 -0.000 0.000 0.212 63 A C 0.928 178.394 177.584 -0.196 0.000 1.201 63 A CA -0.299 51.586 52.037 -0.253 0.000 0.843 63 A CB -0.353 18.482 19.000 -0.276 0.000 0.873 63 A HN 0.497 nan 8.150 nan 0.000 0.492 64 M N 1.593 121.004 119.600 -0.316 0.000 2.238 64 M HA 0.101 4.581 4.480 -0.000 0.000 0.350 64 M C -0.310 175.865 176.300 -0.209 0.000 1.321 64 M CA 0.480 55.484 55.300 -0.493 0.000 1.097 64 M CB 0.377 32.609 32.600 -0.612 0.000 1.713 64 M HN 0.274 nan 8.290 nan 0.000 0.455 65 E N 3.131 123.249 120.200 -0.137 0.000 2.338 65 E HA 0.169 4.519 4.350 -0.000 0.000 0.272 65 E C -0.740 175.784 176.600 -0.127 0.000 1.029 65 E CA 0.017 56.150 56.400 -0.446 0.000 0.872 65 E CB 0.854 30.421 29.700 -0.222 0.000 1.015 65 E HN 0.542 nan 8.360 nan 0.000 0.417 66 Q N 1.793 121.500 119.800 -0.157 0.000 2.389 66 Q HA 0.425 4.764 4.340 -0.000 0.000 0.277 66 Q C -1.542 174.260 176.000 -0.329 0.000 1.082 66 Q CA -0.766 54.985 55.803 -0.087 0.000 0.810 66 Q CB 1.907 30.658 28.738 0.023 0.000 1.374 66 Q HN 0.454 nan 8.270 nan 0.000 0.422 67 Y N 0.352 120.755 120.300 0.171 0.000 2.512 67 Y HA 0.511 5.060 4.550 -0.000 0.000 0.348 67 Y C -0.389 175.513 175.900 0.004 0.000 0.990 67 Y CA -0.813 57.355 58.100 0.113 0.000 1.033 67 Y CB 1.495 40.025 38.460 0.117 0.000 1.259 67 Y HN 0.452 nan 8.280 nan 0.000 0.461 68 I N 4.130 124.792 120.570 0.153 0.000 2.342 68 I HA 0.297 4.467 4.170 -0.000 0.000 0.291 68 I C -0.687 175.354 176.117 -0.126 0.000 1.010 68 I CA -0.320 60.944 61.300 -0.061 0.000 1.308 68 I CB 0.619 38.553 38.000 -0.110 0.000 1.400 68 I HN 0.290 nan 8.210 nan 0.000 0.488 69 L N 6.885 127.952 121.223 -0.261 0.000 2.317 69 L HA 0.499 4.838 4.340 -0.000 0.000 0.281 69 L C -1.140 175.570 176.870 -0.266 0.000 1.024 69 L CA -0.730 53.972 54.840 -0.230 0.000 0.810 69 L CB 1.103 43.029 42.059 -0.222 0.000 1.240 69 L HN 0.448 nan 8.230 nan 0.000 0.427 70 Y N 2.439 122.806 120.300 0.113 0.000 2.462 70 Y HA 0.453 5.002 4.550 -0.000 0.000 0.346 70 Y C -0.399 175.606 175.900 0.175 0.000 0.976 70 Y CA -0.863 57.323 58.100 0.142 0.000 1.044 70 Y CB 2.153 40.688 38.460 0.124 0.000 1.230 70 Y HN 0.314 nan 8.280 nan 0.000 0.455 71 L N 5.421 126.794 121.223 0.251 0.000 2.265 71 L HA 0.795 5.134 4.340 -0.000 0.000 0.289 71 L C -0.642 176.301 176.870 0.122 0.000 1.033 71 L CA -0.568 54.297 54.840 0.042 0.000 0.814 71 L CB 0.343 42.383 42.059 -0.032 0.000 1.203 71 L HN 0.499 nan 8.230 nan 0.000 0.423 72 V N 1.661 121.667 119.914 0.152 0.000 3.167 72 V HA 0.739 4.859 4.120 -0.000 0.000 0.310 72 V C -0.286 175.934 176.094 0.210 0.000 1.207 72 V CA -0.892 61.511 62.300 0.170 0.000 1.059 72 V CB 1.793 33.714 31.823 0.163 0.000 1.079 72 V HN 0.651 nan 8.190 nan 0.000 0.446 73 E N 0.081 120.369 120.200 0.146 0.000 2.322 73 E HA 0.260 4.610 4.350 -0.000 0.000 0.257 73 E C 1.014 177.632 176.600 0.031 0.000 1.155 73 E CA -0.266 56.224 56.400 0.149 0.000 0.936 73 E CB 0.478 30.234 29.700 0.094 0.000 1.130 73 E HN 0.956 nan 8.360 nan 0.000 0.465 74 H N 1.332 120.316 119.070 -0.144 0.000 2.319 74 H HA -0.170 4.386 4.556 -0.000 0.000 0.299 74 H C 0.978 176.196 175.328 -0.183 0.000 1.092 74 H CA 2.330 58.101 56.048 -0.462 0.000 1.302 74 H CB 0.590 30.167 29.762 -0.307 0.000 1.373 74 H HN 0.388 nan 8.280 nan 0.000 0.497 75 E N 0.973 121.058 120.200 -0.191 0.000 2.070 75 E HA -0.199 4.151 4.350 -0.000 0.000 0.197 75 E C 2.183 178.676 176.600 -0.179 0.000 1.004 75 E CA 1.671 57.959 56.400 -0.187 0.000 0.805 75 E CB -0.334 29.330 29.700 -0.060 0.000 0.744 75 E HN 0.582 nan 8.360 nan 0.000 0.451 76 E N -0.368 119.769 120.200 -0.106 0.000 2.106 76 E HA -0.167 4.183 4.350 -0.000 0.000 0.192 76 E C 1.823 178.388 176.600 -0.059 0.000 0.984 76 E CA 0.993 57.351 56.400 -0.069 0.000 0.806 76 E CB -0.338 29.349 29.700 -0.022 0.000 0.750 76 E HN 0.442 nan 8.360 nan 0.000 0.458 77 Y N 1.517 121.682 120.300 -0.225 0.000 2.145 77 Y HA -0.264 4.286 4.550 -0.000 0.000 0.286 77 Y C 2.081 177.854 175.900 -0.212 0.000 1.145 77 Y CA 1.632 59.617 58.100 -0.192 0.000 1.148 77 Y CB -0.003 38.234 38.460 -0.371 0.000 0.981 77 Y HN -0.034 nan 8.280 nan 0.000 0.507 78 Q N 0.235 119.837 119.800 -0.331 0.000 2.096 78 Q HA -0.183 4.157 4.340 -0.000 0.000 0.204 78 Q C 2.281 178.141 176.000 -0.234 0.000 0.982 78 Q CA 1.797 57.399 55.803 -0.335 0.000 0.850 78 Q CB -0.342 28.186 28.738 -0.350 0.000 0.901 78 Q HN 0.564 nan 8.270 nan 0.000 0.422 79 L N -0.830 120.285 121.223 -0.180 0.000 2.554 79 L HA 0.018 4.357 4.340 -0.000 0.000 0.226 79 L C 1.156 177.960 176.870 -0.110 0.000 1.137 79 L CA -0.178 54.589 54.840 -0.121 0.000 0.863 79 L CB 0.073 42.074 42.059 -0.096 0.000 0.985 79 L HN 0.316 nan 8.230 nan 0.000 0.451 80 c N 1.497 120.016 118.600 -0.134 0.000 4.365 80 c HA -0.217 4.353 4.570 -0.000 0.000 0.299 80 c C 0.628 174.684 174.090 -0.058 0.000 1.409 80 c CA 0.703 56.980 56.329 -0.087 0.000 2.007 80 c CB -2.026 40.440 42.510 -0.074 0.000 1.264 80 c HN 0.715 nan 8.230 nan 0.000 0.777 81 Q N 0.790 120.540 119.800 -0.084 0.000 2.271 81 Q HA 0.658 4.998 4.340 -0.000 0.000 0.268 81 Q C -2.677 173.223 176.000 -0.167 0.000 1.021 81 Q CA -1.309 54.423 55.803 -0.118 0.000 0.802 81 Q CB 2.214 30.900 28.738 -0.088 0.000 1.282 81 Q HN 0.326 nan 8.270 nan 0.000 0.431 82 P HA -0.010 nan 4.420 nan 0.000 0.272 82 P C -0.559 176.635 177.300 -0.177 0.000 1.223 82 P CA 0.044 62.935 63.100 -0.349 0.000 0.784 82 P CB 1.113 32.315 31.700 -0.830 0.000 0.923 83 Q N 1.554 121.296 119.800 -0.096 0.000 2.204 83 Q HA 0.019 4.359 4.340 -0.000 0.000 0.198 83 Q C 0.098 176.083 176.000 -0.024 0.000 0.946 83 Q CA 0.760 56.535 55.803 -0.047 0.000 0.859 83 Q CB 0.275 29.001 28.738 -0.020 0.000 0.946 83 Q HN 0.625 nan 8.270 nan 0.000 0.474 84 S N -1.620 114.079 115.700 -0.001 0.000 2.570 84 S HA 0.259 4.729 4.470 -0.000 0.000 0.270 84 S C -0.204 174.463 174.600 0.111 0.000 1.149 84 S CA -0.899 57.325 58.200 0.039 0.000 0.837 84 S CB 1.385 64.609 63.200 0.039 0.000 1.124 84 S HN 0.219 nan 8.310 nan 0.000 0.465 85 K N 0.078 120.552 120.400 0.123 0.000 2.442 85 K HA -0.118 4.202 4.320 -0.000 0.000 0.199 85 K C 0.398 177.084 176.600 0.144 0.000 1.044 85 K CA 1.419 57.810 56.287 0.174 0.000 0.941 85 K CB -0.346 32.221 32.500 0.111 0.000 0.759 85 K HN 0.590 nan 8.250 nan 0.000 0.472 86 D N 0.909 121.374 120.400 0.108 0.000 2.309 86 D HA -0.120 4.520 4.640 -0.000 0.000 0.212 86 D C 1.053 177.425 176.300 0.120 0.000 0.968 86 D CA 1.005 55.057 54.000 0.087 0.000 0.882 86 D CB 0.192 41.025 40.800 0.056 0.000 0.918 86 D HN 0.408 nan 8.370 nan 0.000 0.503 87 Q N -0.227 119.689 119.800 0.193 0.000 2.319 87 Q HA 0.111 4.451 4.340 -0.000 0.000 0.202 87 Q C 0.060 176.238 176.000 0.297 0.000 0.896 87 Q CA -0.161 55.790 55.803 0.247 0.000 0.942 87 Q CB 1.162 30.056 28.738 0.261 0.000 1.083 87 Q HN 0.020 nan 8.270 nan 0.000 0.510 88 V N 1.846 121.870 119.914 0.183 0.000 2.557 88 V HA -0.104 4.016 4.120 -0.000 0.000 0.301 88 V C 1.115 177.203 176.094 -0.010 0.000 1.026 88 V CA 0.735 62.960 62.300 -0.125 0.000 1.137 88 V CB 0.821 32.551 31.823 -0.155 0.000 0.917 88 V HN 0.260 nan 8.190 nan 0.000 0.484 89 R N 3.487 123.976 120.500 -0.019 0.000 2.167 89 R HA 0.223 4.563 4.340 -0.000 0.000 0.201 89 R C -0.014 176.464 176.300 0.296 0.000 1.024 89 R CA 0.572 56.761 56.100 0.149 0.000 1.053 89 R CB 0.472 30.893 30.300 0.203 0.000 0.987 89 R HN 0.758 nan 8.270 nan 0.000 0.493 90 W N -0.498 120.735 121.300 -0.113 0.000 3.002 90 W HA 0.248 4.908 4.660 -0.000 0.000 0.346 90 W C -1.745 174.703 176.519 -0.118 0.000 1.158 90 W CA -0.575 56.718 57.345 -0.087 0.000 1.150 90 W CB 0.777 30.196 29.460 -0.067 0.000 1.446 90 W HN -0.121 nan 8.180 nan 0.000 0.564 91 Q N 1.874 121.454 119.800 -0.367 0.000 2.337 91 Q HA 0.334 4.674 4.340 -0.000 0.000 0.270 91 Q C -0.874 175.097 176.000 -0.049 0.000 1.043 91 Q CA -0.484 55.208 55.803 -0.185 0.000 0.794 91 Q CB 2.587 31.175 28.738 -0.249 0.000 1.281 91 Q HN 0.306 nan 8.270 nan 0.000 0.446 92 c N 3.566 122.227 118.600 0.102 0.000 2.305 92 c HA 0.128 4.698 4.570 -0.000 0.000 0.378 92 c C 0.717 174.879 174.090 0.119 0.000 1.047 92 c CA -0.551 55.886 56.329 0.181 0.000 1.385 92 c CB -2.003 40.669 42.510 0.271 0.000 1.825 92 c HN 0.705 nan 8.230 nan 0.000 0.508 93 N N 0.788 119.531 118.700 0.072 0.000 2.351 93 N HA 0.071 4.811 4.740 -0.000 0.000 0.254 93 N C -0.064 175.491 175.510 0.073 0.000 1.241 93 N CA -0.253 52.824 53.050 0.045 0.000 0.883 93 N CB -0.009 38.466 38.487 -0.021 0.000 1.202 93 N HN 0.528 nan 8.380 nan 0.000 0.512 94 R N 0.907 121.484 120.500 0.128 0.000 2.681 94 R HA 0.284 4.624 4.340 -0.000 0.000 0.277 94 R C -1.980 174.439 176.300 0.199 0.000 1.563 94 R CA -1.129 55.058 56.100 0.146 0.000 1.673 94 R CB 1.340 31.739 30.300 0.166 0.000 1.258 94 R HN 0.094 nan 8.270 nan 0.000 0.650 95 P HA -0.034 nan 4.420 nan 0.000 0.225 95 P C 0.417 177.836 177.300 0.199 0.000 1.156 95 P CA 0.908 64.170 63.100 0.270 0.000 0.787 95 P CB 0.485 32.340 31.700 0.259 0.000 0.802 96 S N -0.563 115.207 115.700 0.117 0.000 2.574 96 S HA 0.399 4.869 4.470 -0.000 0.000 0.242 96 S C 0.829 175.494 174.600 0.109 0.000 0.982 96 S CA -0.483 57.737 58.200 0.033 0.000 0.977 96 S CB -0.215 63.005 63.200 0.032 0.000 0.814 96 S HN 0.193 nan 8.310 nan 0.000 0.464 97 A N 1.967 124.917 122.820 0.217 0.000 2.565 97 A HA 0.133 4.453 4.320 -0.000 0.000 0.237 97 A C 1.358 178.991 177.584 0.081 0.000 1.053 97 A CA 0.162 52.266 52.037 0.112 0.000 0.755 97 A CB 0.192 19.140 19.000 -0.085 0.000 0.980 97 A HN 0.426 nan 8.150 nan 0.000 0.506 98 K N 0.847 121.288 120.400 0.067 0.000 2.044 98 K HA -0.204 4.116 4.320 -0.000 0.000 0.210 98 K C 1.559 178.175 176.600 0.026 0.000 1.049 98 K CA 2.100 58.433 56.287 0.077 0.000 0.927 98 K CB -0.248 32.320 32.500 0.113 0.000 0.713 98 K HN 1.018 nan 8.250 nan 0.000 0.443 99 H N -1.310 117.800 119.070 0.066 0.000 2.548 99 H HA 0.234 4.790 4.556 -0.000 0.000 0.265 99 H C 0.622 175.926 175.328 -0.039 0.000 0.969 99 H CA 0.804 56.863 56.048 0.019 0.000 1.155 99 H CB 0.394 30.161 29.762 0.008 0.000 1.394 99 H HN 0.233 nan 8.280 nan 0.000 0.570 100 G N 0.837 109.271 108.800 -0.610 0.000 2.340 100 G HA2 -0.029 3.931 3.960 -0.000 0.000 0.527 100 G HA3 -0.029 3.931 3.960 -0.000 0.000 0.527 100 G C -3.249 171.068 174.900 -0.972 0.000 1.381 100 G CA -1.059 43.679 45.100 -0.603 0.000 1.001 100 G HN 0.023 nan 8.290 nan 0.000 0.626 101 P HA 0.260 nan 4.420 nan 0.000 0.265 101 P C 0.114 177.362 177.300 -0.088 0.000 1.187 101 P CA 0.249 63.096 63.100 -0.423 0.000 0.766 101 P CB 0.648 32.280 31.700 -0.114 0.000 0.820 102 E N 2.709 122.954 120.200 0.074 0.000 2.413 102 E HA 0.087 4.436 4.350 -0.000 0.000 0.263 102 E C -0.323 176.361 176.600 0.140 0.000 1.015 102 E CA 0.442 56.963 56.400 0.201 0.000 0.916 102 E CB 0.249 30.109 29.700 0.266 0.000 0.947 102 E HN 0.189 nan 8.360 nan 0.000 0.440 103 K N 3.867 124.319 120.400 0.088 0.000 2.501 103 K HA 0.429 4.749 4.320 -0.000 0.000 0.252 103 K C -1.865 174.602 176.600 -0.222 0.000 0.934 103 K CA -0.946 55.314 56.287 -0.044 0.000 0.797 103 K CB 0.910 33.370 32.500 -0.067 0.000 1.270 103 K HN 0.470 nan 8.250 nan 0.000 0.431 104 L N 2.888 123.942 121.223 -0.281 0.000 2.280 104 L HA 0.458 4.798 4.340 -0.000 0.000 0.287 104 L C -1.187 175.510 176.870 -0.288 0.000 1.023 104 L CA 0.183 54.733 54.840 -0.483 0.000 0.819 104 L CB 1.741 43.539 42.059 -0.435 0.000 1.212 104 L HN 0.545 nan 8.230 nan 0.000 0.420 105 S N 3.812 119.349 115.700 -0.272 0.000 2.434 105 S HA 0.324 4.793 4.470 -0.000 0.000 0.318 105 S C -0.405 174.161 174.600 -0.056 0.000 1.062 105 S CA -0.395 57.736 58.200 -0.116 0.000 1.116 105 S CB 0.478 63.617 63.200 -0.101 0.000 0.977 105 S HN 0.640 nan 8.310 nan 0.000 0.480 106 E N 2.890 123.083 120.200 -0.011 0.000 2.174 106 E HA 0.244 4.594 4.350 -0.000 0.000 0.282 106 E C -0.374 176.198 176.600 -0.046 0.000 0.992 106 E CA -0.490 55.881 56.400 -0.049 0.000 0.803 106 E CB 0.618 30.284 29.700 -0.057 0.000 1.090 106 E HN 0.353 nan 8.360 nan 0.000 0.396 107 K N 4.569 124.873 120.400 -0.160 0.000 2.211 107 K HA 0.200 4.520 4.320 -0.000 0.000 0.275 107 K C -0.896 175.444 176.600 -0.433 0.000 1.024 107 K CA -0.601 55.468 56.287 -0.364 0.000 0.887 107 K CB 0.449 32.685 32.500 -0.441 0.000 1.084 107 K HN 0.473 nan 8.250 nan 0.000 0.463 108 F N 5.103 124.723 119.950 -0.551 0.000 2.661 108 F HA 0.052 4.579 4.527 -0.000 0.000 0.356 108 F C 0.622 176.273 175.800 -0.250 0.000 1.244 108 F CA 0.037 57.647 58.000 -0.649 0.000 1.290 108 F CB 0.060 38.639 39.000 -0.702 0.000 1.677 108 F HN 0.449 nan 8.300 nan 0.000 0.649 109 Q N -0.283 119.506 119.800 -0.017 0.000 2.222 109 Q HA 0.422 4.762 4.340 -0.000 0.000 0.252 109 Q C 1.093 177.072 176.000 -0.036 0.000 0.926 109 Q CA -0.985 54.800 55.803 -0.030 0.000 0.899 109 Q CB 1.646 30.362 28.738 -0.037 0.000 1.250 109 Q HN 0.252 nan 8.270 nan 0.000 0.441 110 R N 1.228 121.619 120.500 -0.181 0.000 2.075 110 R HA 0.068 4.408 4.340 -0.000 0.000 0.232 110 R C -0.535 175.436 176.300 -0.548 0.000 1.126 110 R CA 1.518 57.342 56.100 -0.461 0.000 0.963 110 R CB 0.130 29.990 30.300 -0.734 0.000 0.858 110 R HN 0.611 nan 8.270 nan 0.000 0.435 111 F N -1.587 118.349 119.950 -0.022 0.000 2.563 111 F HA 0.466 4.993 4.527 -0.000 0.000 0.316 111 F C 0.042 175.826 175.800 -0.026 0.000 1.076 111 F CA -0.913 57.067 58.000 -0.033 0.000 0.921 111 F CB 2.038 41.026 39.000 -0.020 0.000 1.209 111 F HN -0.253 nan 8.300 nan 0.000 0.462 112 T N 2.659 117.326 114.554 0.189 0.000 2.893 112 T HA 0.527 4.876 4.350 -0.000 0.000 0.291 112 T C -2.015 172.750 174.700 0.107 0.000 1.028 112 T CA -1.750 60.422 62.100 0.120 0.000 0.995 112 T CB 1.656 70.575 68.868 0.085 0.000 1.051 112 T HN 0.461 nan 8.240 nan 0.000 0.470 113 P HA 0.248 nan 4.420 nan 0.000 0.255 113 P C -0.400 176.995 177.300 0.158 0.000 1.248 113 P CA -0.083 63.077 63.100 0.099 0.000 0.807 113 P CB -0.019 31.738 31.700 0.096 0.000 1.150 114 F N 2.743 122.691 119.950 -0.003 0.000 2.347 114 F HA 0.298 4.825 4.527 0.000 0.000 0.366 114 F C 0.815 176.608 175.800 -0.012 0.000 1.107 114 F CA -0.839 57.159 58.000 -0.004 0.000 1.058 114 F CB 0.661 39.661 39.000 0.001 0.000 1.236 114 F HN -0.241 nan 8.300 nan 0.000 0.456 115 T N 2.947 117.229 114.554 -0.452 0.000 2.748 115 T HA 0.315 4.665 4.350 -0.000 0.000 0.304 115 T C 1.299 175.723 174.700 -0.460 0.000 1.041 115 T CA 0.161 62.058 62.100 -0.338 0.000 1.033 115 T CB 0.892 69.597 68.868 -0.272 0.000 0.995 115 T HN 0.831 nan 8.240 nan 0.000 0.536 116 L N -2.472 118.603 121.223 -0.246 0.000 3.898 116 L HA -0.189 4.150 4.340 -0.000 0.000 0.382 116 L C 1.321 178.217 176.870 0.044 0.000 0.711 116 L CA 1.538 56.297 54.840 -0.135 0.000 2.828 116 L CB -2.415 39.535 42.059 -0.183 0.000 0.852 116 L HN 1.026 nan 8.230 nan 0.000 0.694 117 G N 0.245 109.114 108.800 0.114 0.000 2.557 117 G HA2 0.466 4.426 3.960 -0.000 0.000 0.292 117 G HA3 0.466 4.426 3.960 -0.000 0.000 0.292 117 G C -0.580 174.283 174.900 -0.062 0.000 1.237 117 G CA 0.123 45.295 45.100 0.120 0.000 0.978 117 G HN 0.085 nan 8.290 nan 0.000 0.498 118 K N -0.318 119.974 120.400 -0.179 0.000 2.270 118 K HA 0.415 4.735 4.320 -0.000 0.000 0.255 118 K C -0.390 175.795 176.600 -0.691 0.000 0.936 118 K CA -0.424 55.577 56.287 -0.476 0.000 0.809 118 K CB 1.525 33.614 32.500 -0.685 0.000 1.131 118 K HN 0.485 nan 8.250 nan 0.000 0.427 119 E N 2.938 122.744 120.200 -0.656 0.000 2.214 119 E HA 0.372 4.722 4.350 -0.000 0.000 0.274 119 E C -0.923 175.152 176.600 -0.875 0.000 0.977 119 E CA -0.698 55.362 56.400 -0.567 0.000 0.827 119 E CB 1.131 30.676 29.700 -0.259 0.000 1.130 119 E HN 0.373 nan 8.360 nan 0.000 0.394 120 F N 1.248 120.981 119.950 -0.362 0.000 2.520 120 F HA 0.422 4.949 4.527 -0.000 0.000 0.322 120 F C 0.184 175.870 175.800 -0.190 0.000 1.103 120 F CA -0.934 56.813 58.000 -0.422 0.000 0.926 120 F CB 1.708 40.417 39.000 -0.485 0.000 1.154 120 F HN 0.047 nan 8.300 nan 0.000 0.453 121 K N 1.771 122.275 120.400 0.174 0.000 2.316 121 K HA 0.325 4.645 4.320 -0.000 0.000 0.251 121 K C -0.823 175.917 176.600 0.233 0.000 0.934 121 K CA -1.024 55.309 56.287 0.077 0.000 0.802 121 K CB 2.087 34.487 32.500 -0.166 0.000 1.171 121 K HN 0.600 nan 8.250 nan 0.000 0.426 122 E N 0.326 120.613 120.200 0.145 0.000 2.465 122 E HA -0.023 4.326 4.350 -0.000 0.000 0.260 122 E C 0.745 177.480 176.600 0.225 0.000 0.980 122 E CA 0.997 57.485 56.400 0.146 0.000 0.927 122 E CB 0.305 30.049 29.700 0.075 0.000 0.934 122 E HN 0.894 nan 8.360 nan 0.000 0.459 123 G N 2.925 111.818 108.800 0.156 0.000 2.157 123 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.248 123 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.248 123 G C -0.049 174.801 174.900 -0.083 0.000 0.979 123 G CA -0.169 44.960 45.100 0.047 0.000 0.650 123 G HN 0.688 nan 8.290 nan 0.000 0.529 124 H N -0.263 118.821 119.070 0.024 0.000 2.710 124 H HA 0.703 5.259 4.556 -0.000 0.000 0.361 124 H C -0.622 174.569 175.328 -0.227 0.000 1.175 124 H CA -0.093 55.892 56.048 -0.105 0.000 1.206 124 H CB 2.119 31.833 29.762 -0.080 0.000 1.750 124 H HN 0.170 nan 8.280 nan 0.000 0.553 125 S N 0.622 116.061 115.700 -0.435 0.000 2.566 125 S HA 0.550 5.020 4.470 -0.000 0.000 0.298 125 S C -1.378 172.595 174.600 -1.045 0.000 1.083 125 S CA -0.617 57.264 58.200 -0.532 0.000 0.978 125 S CB 1.249 64.210 63.200 -0.398 0.000 1.073 125 S HN 0.374 nan 8.310 nan 0.000 0.491 126 Y N 0.044 120.063 120.300 -0.469 0.000 2.609 126 Y HA 0.618 5.168 4.550 -0.000 0.000 0.342 126 Y C -1.184 174.279 175.900 -0.729 0.000 1.058 126 Y CA -0.938 56.956 58.100 -0.344 0.000 1.055 126 Y CB 1.338 39.906 38.460 0.180 0.000 1.292 126 Y HN 0.607 nan 8.280 nan 0.000 0.476 127 Y N 0.095 120.448 120.300 0.088 0.000 2.457 127 Y HA 0.563 5.112 4.550 -0.000 0.000 0.343 127 Y C -1.405 174.506 175.900 0.018 0.000 0.994 127 Y CA -1.402 56.732 58.100 0.055 0.000 1.031 127 Y CB 1.691 40.163 38.460 0.020 0.000 1.246 127 Y HN 0.436 nan 8.280 nan 0.000 0.449 128 Y N 3.673 124.285 120.300 0.521 0.000 2.429 128 Y HA 0.756 5.306 4.550 -0.000 0.000 0.342 128 Y C 0.066 176.350 175.900 0.640 0.000 1.004 128 Y CA -1.224 57.166 58.100 0.483 0.000 1.075 128 Y CB 1.802 40.486 38.460 0.373 0.000 1.214 128 Y HN 0.464 nan 8.280 nan 0.000 0.455 129 I N -0.898 120.063 120.570 0.652 0.000 3.074 129 I HA 0.910 5.080 4.170 -0.000 0.000 0.310 129 I C -0.818 175.618 176.117 0.532 0.000 1.153 129 I CA -1.002 60.661 61.300 0.605 0.000 0.993 129 I CB 2.586 40.802 38.000 0.361 0.000 1.237 129 I HN 0.527 nan 8.210 nan 0.000 0.443 130 S N 1.578 117.593 115.700 0.525 0.000 2.634 130 S HA 0.712 5.182 4.470 -0.000 0.000 0.296 130 S C -0.980 173.882 174.600 0.436 0.000 1.104 130 S CA -0.949 57.511 58.200 0.433 0.000 0.920 130 S CB 2.153 65.549 63.200 0.327 0.000 1.111 130 S HN 0.618 nan 8.310 nan 0.000 0.493 131 K N 1.606 122.289 120.400 0.472 0.000 2.378 131 K HA 0.582 4.902 4.320 -0.000 0.000 0.252 131 K C -3.036 173.752 176.600 0.313 0.000 0.931 131 K CA -2.332 54.158 56.287 0.339 0.000 0.794 131 K CB 1.990 34.668 32.500 0.297 0.000 1.181 131 K HN 0.495 nan 8.250 nan 0.000 0.425 132 P HA 0.251 nan 4.420 nan 0.000 0.275 132 P C 0.380 177.527 177.300 -0.254 0.000 1.227 132 P CA -0.199 62.788 63.100 -0.190 0.000 0.781 132 P CB 0.909 32.288 31.700 -0.534 0.000 0.906 133 I N 1.412 121.829 120.570 -0.255 0.000 2.731 133 I HA -0.024 4.146 4.170 -0.000 0.000 0.260 133 I C 1.584 177.616 176.117 -0.142 0.000 1.138 133 I CA 0.085 61.307 61.300 -0.131 0.000 1.461 133 I CB -0.553 37.422 38.000 -0.042 0.000 1.128 133 I HN 0.478 nan 8.210 nan 0.000 0.438 134 H N 2.372 121.361 119.070 -0.135 0.000 2.836 134 H HA -0.017 4.538 4.556 -0.000 0.000 0.368 134 H C 0.383 175.660 175.328 -0.084 0.000 1.164 134 H CA -0.039 55.963 56.048 -0.077 0.000 1.425 134 H CB 0.420 30.133 29.762 -0.083 0.000 1.414 134 H HN 0.364 nan 8.280 nan 0.000 0.614 135 Q N 1.264 121.089 119.800 0.042 0.000 2.319 135 Q HA -0.037 4.303 4.340 -0.000 0.000 0.209 135 Q C 0.683 176.694 176.000 0.018 0.000 0.884 135 Q CA 0.146 55.939 55.803 -0.017 0.000 0.938 135 Q CB -0.017 28.749 28.738 0.046 0.000 1.098 135 Q HN 0.881 nan 8.270 nan 0.000 0.517 136 H N 0.404 119.524 119.070 0.083 0.000 2.551 136 H HA 0.271 4.827 4.556 -0.000 0.000 0.271 136 H C -0.652 174.742 175.328 0.110 0.000 0.984 136 H CA 0.411 56.513 56.048 0.089 0.000 1.164 136 H CB 0.483 30.299 29.762 0.089 0.000 1.437 136 H HN 0.395 nan 8.280 nan 0.000 0.550 137 E N 0.819 120.899 120.200 -0.200 0.000 2.378 137 E HA 0.244 4.594 4.350 -0.000 0.000 0.282 137 E C -2.025 174.545 176.600 -0.049 0.000 0.910 137 E CA -0.655 55.703 56.400 -0.070 0.000 0.816 137 E CB 1.411 31.092 29.700 -0.031 0.000 1.359 137 E HN -0.005 nan 8.360 nan 0.000 0.397 138 D N 2.319 122.716 120.400 -0.005 0.000 2.277 138 D HA 0.649 5.289 4.640 -0.000 0.000 0.250 138 D C -0.863 175.463 176.300 0.042 0.000 1.032 138 D CA -0.142 53.865 54.000 0.012 0.000 0.947 138 D CB 0.850 41.654 40.800 0.008 0.000 1.159 138 D HN 0.498 nan 8.370 nan 0.000 0.460 139 R N 1.086 121.614 120.500 0.047 0.000 8.020 139 R HA -0.024 4.316 4.340 -0.000 0.000 0.247 139 R C -1.698 174.631 176.300 0.048 0.000 0.831 139 R CA -0.478 55.650 56.100 0.047 0.000 1.970 139 R CB -0.839 29.497 30.300 0.061 0.000 1.134 139 R HN 0.634 nan 8.270 nan 0.000 0.962 140 c N 6.849 125.466 118.600 0.029 0.000 2.555 140 c HA 0.473 5.043 4.570 -0.000 0.000 0.385 140 c C 0.219 174.315 174.090 0.010 0.000 1.296 140 c CA -0.282 56.064 56.329 0.028 0.000 1.757 140 c CB -0.956 41.553 42.510 -0.001 0.000 2.445 140 c HN 0.468 nan 8.230 nan 0.000 0.571 141 L N 8.242 129.465 121.223 0.001 0.000 2.313 141 L HA 0.702 5.042 4.340 -0.000 0.000 0.283 141 L C 0.259 177.215 176.870 0.143 0.000 1.013 141 L CA -0.274 54.443 54.840 -0.205 0.000 0.816 141 L CB 0.935 42.620 42.059 -0.623 0.000 1.236 141 L HN 0.837 nan 8.230 nan 0.000 0.419 142 R N 3.388 124.040 120.500 0.253 0.000 2.716 142 R HA 0.841 5.180 4.340 -0.000 0.000 0.271 142 R C -2.141 174.532 176.300 0.622 0.000 1.028 142 R CA -1.018 55.412 56.100 0.549 0.000 0.883 142 R CB 2.124 32.617 30.300 0.322 0.000 1.250 142 R HN 0.365 nan 8.270 nan 0.000 0.465 143 L N 0.645 122.331 121.223 0.772 0.000 2.526 143 L HA 0.520 4.860 4.340 -0.000 0.000 0.263 143 L C -1.592 175.552 176.870 0.455 0.000 0.943 143 L CA -0.392 54.728 54.840 0.467 0.000 0.859 143 L CB 2.297 44.608 42.059 0.419 0.000 1.313 143 L HN 0.827 nan 8.230 nan 0.000 0.406 144 K N 3.903 124.417 120.400 0.190 0.000 2.182 144 K HA 0.826 5.146 4.320 -0.000 0.000 0.262 144 K C -1.832 174.693 176.600 -0.125 0.000 0.957 144 K CA -0.659 55.582 56.287 -0.077 0.000 0.842 144 K CB 1.812 34.259 32.500 -0.089 0.000 1.099 144 K HN 0.514 nan 8.250 nan 0.000 0.438 145 V N 3.139 122.943 119.914 -0.183 0.000 2.444 145 V HA 0.286 4.406 4.120 -0.000 0.000 0.294 145 V C -0.626 175.366 176.094 -0.170 0.000 1.022 145 V CA -0.794 61.398 62.300 -0.180 0.000 0.850 145 V CB 1.775 33.501 31.823 -0.162 0.000 0.992 145 V HN 0.867 nan 8.190 nan 0.000 0.426 146 T N 4.461 118.919 114.554 -0.161 0.000 2.771 146 T HA 0.498 4.848 4.350 -0.000 0.000 0.281 146 T C -0.181 174.488 174.700 -0.052 0.000 0.982 146 T CA -0.280 61.774 62.100 -0.076 0.000 0.978 146 T CB 1.468 70.315 68.868 -0.036 0.000 0.930 146 T HN 0.362 nan 8.240 nan 0.000 0.447 147 V N 5.137 125.071 119.914 0.034 0.000 2.406 147 V HA 0.337 4.457 4.120 -0.000 0.000 0.272 147 V C 0.436 176.567 176.094 0.061 0.000 1.043 147 V CA -0.942 61.367 62.300 0.016 0.000 0.915 147 V CB 0.827 32.746 31.823 0.159 0.000 0.988 147 V HN 0.842 nan 8.190 nan 0.000 0.466 148 K N 5.934 126.355 120.400 0.036 0.000 2.168 148 K HA 0.587 4.907 4.320 -0.000 0.000 0.258 148 K C -0.432 176.210 176.600 0.069 0.000 1.010 148 K CA -0.184 56.176 56.287 0.121 0.000 0.929 148 K CB 0.819 33.494 32.500 0.291 0.000 0.998 148 K HN 0.485 nan 8.250 nan 0.000 0.479 149 I N 0.000 120.605 120.570 0.059 0.000 2.984 149 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 149 I CA 0.000 61.326 61.300 0.044 0.000 1.566 149 I CB 0.000 38.021 38.000 0.034 0.000 1.214 149 I HN 0.000 nan 8.210 nan 0.000 0.494