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 3le3_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKEVTIEIKN KTGLHARPAA LFVQTASKFS SQIWVEKDNK KVNAKSIMGI DATA SEQUENCE MSLGVSQGNV VKLSAEGDDE EEAIKALVDL IESKFGEE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.319 176.300 0.032 0.000 1.140 1 M CA 0.000 55.329 55.300 0.048 0.000 0.988 1 M CB 0.000 32.634 32.600 0.057 0.000 1.302 2 K N 3.262 123.681 120.400 0.033 0.000 2.324 2 K HA 0.707 5.026 4.320 -0.002 0.000 0.253 2 K C -1.588 175.028 176.600 0.027 0.000 0.932 2 K CA -0.180 56.116 56.287 0.016 0.000 0.799 2 K CB 1.686 34.183 32.500 -0.006 0.000 1.154 2 K HN 0.627 nan 8.250 nan 0.000 0.425 3 E N 1.885 122.098 120.200 0.021 0.000 2.366 3 E HA 0.608 4.957 4.350 -0.002 0.000 0.278 3 E C -1.194 175.417 176.600 0.019 0.000 0.923 3 E CA -1.235 55.182 56.400 0.029 0.000 0.761 3 E CB 1.803 31.524 29.700 0.035 0.000 1.231 3 E HN 0.342 nan 8.360 nan 0.000 0.443 4 V N -1.539 118.389 119.914 0.024 0.000 3.159 4 V HA 0.805 4.924 4.120 -0.002 0.000 0.308 4 V C -0.466 175.644 176.094 0.028 0.000 1.190 4 V CA -0.459 61.852 62.300 0.019 0.000 1.037 4 V CB 1.556 33.385 31.823 0.011 0.000 1.060 4 V HN 0.937 nan 8.190 nan 0.000 0.437 5 T N 0.821 115.389 114.554 0.022 0.000 2.888 5 T HA 0.866 5.215 4.350 -0.002 0.000 0.284 5 T C -0.595 174.120 174.700 0.025 0.000 1.017 5 T CA -0.504 61.612 62.100 0.026 0.000 1.022 5 T CB 1.702 70.581 68.868 0.019 0.000 1.013 5 T HN 1.355 nan 8.240 nan 0.000 0.465 6 I N 0.417 121.006 120.570 0.032 0.000 2.842 6 I HA 0.382 4.551 4.170 -0.002 0.000 0.297 6 I C -1.178 174.960 176.117 0.036 0.000 1.380 6 I CA -0.724 60.595 61.300 0.031 0.000 1.018 6 I CB 2.320 40.342 38.000 0.036 0.000 1.311 6 I HN 0.911 nan 8.210 nan 0.000 0.439 7 E N 6.875 127.094 120.200 0.032 0.000 2.283 7 E HA 0.322 4.671 4.350 -0.002 0.000 0.278 7 E C -1.071 175.560 176.600 0.052 0.000 1.027 7 E CA -0.728 55.693 56.400 0.036 0.000 0.843 7 E CB 1.040 30.757 29.700 0.029 0.000 1.062 7 E HN 0.384 nan 8.360 nan 0.000 0.401 8 I N 5.425 126.032 120.570 0.062 0.000 2.308 8 I HA 0.082 4.251 4.170 -0.002 0.000 0.293 8 I C 0.701 176.872 176.117 0.091 0.000 1.078 8 I CA 0.271 61.630 61.300 0.099 0.000 1.292 8 I CB 0.658 38.711 38.000 0.088 0.000 1.423 8 I HN 0.632 nan 8.210 nan 0.000 0.493 9 K N 4.172 124.634 120.400 0.103 0.000 2.358 9 K HA 0.092 4.411 4.320 -0.002 0.000 0.200 9 K C 0.584 177.240 176.600 0.093 0.000 1.030 9 K CA -0.143 56.192 56.287 0.079 0.000 1.097 9 K CB 0.343 32.878 32.500 0.057 0.000 0.862 9 K HN 0.641 nan 8.250 nan 0.000 0.534 10 N N 1.471 120.255 118.700 0.140 0.000 2.483 10 N HA -0.026 4.713 4.740 -0.002 0.000 0.269 10 N C 0.551 176.109 175.510 0.080 0.000 1.209 10 N CA -0.094 53.036 53.050 0.134 0.000 0.969 10 N CB 1.446 40.071 38.487 0.231 0.000 1.173 10 N HN -0.147 nan 8.380 nan 0.000 0.475 11 K N 0.134 120.570 120.400 0.059 0.000 2.059 11 K HA -0.209 4.110 4.320 -0.002 0.000 0.212 11 K C 1.298 177.912 176.600 0.023 0.000 1.050 11 K CA 2.350 58.657 56.287 0.034 0.000 0.927 11 K CB -0.325 32.191 32.500 0.026 0.000 0.714 11 K HN 0.832 nan 8.250 nan 0.000 0.447 12 T N -2.786 111.780 114.554 0.019 0.000 3.086 12 T HA 0.312 4.661 4.350 -0.002 0.000 0.250 12 T C 1.005 175.753 174.700 0.080 0.000 1.074 12 T CA 0.233 62.346 62.100 0.022 0.000 0.988 12 T CB 0.149 69.023 68.868 0.010 0.000 0.988 12 T HN 0.528 nan 8.240 nan 0.000 0.530 13 G N 2.431 111.257 108.800 0.044 0.000 2.566 13 G HA2 -0.243 3.716 3.960 -0.002 0.000 0.280 13 G HA3 -0.243 3.716 3.960 -0.002 0.000 0.280 13 G C -0.126 174.700 174.900 -0.123 0.000 1.225 13 G CA -0.079 45.037 45.100 0.026 0.000 0.966 13 G HN 0.631 nan 8.290 nan 0.000 0.560 14 L N 1.968 123.049 121.223 -0.236 0.000 2.480 14 L HA 0.468 4.807 4.340 -0.002 0.000 0.243 14 L C 0.381 176.868 176.870 -0.639 0.000 1.315 14 L CA -0.139 54.423 54.840 -0.463 0.000 1.231 14 L CB -0.674 41.075 42.059 -0.516 0.000 1.444 14 L HN 0.516 nan 8.230 nan 0.000 0.409 15 H N -0.283 118.667 119.070 -0.200 0.000 2.990 15 H HA 0.746 5.301 4.556 -0.001 0.000 0.343 15 H C 0.440 175.687 175.328 -0.134 0.000 1.270 15 H CA 0.095 56.062 56.048 -0.134 0.000 1.118 15 H CB 1.516 31.221 29.762 -0.095 0.000 1.861 15 H HN 0.353 nan 8.280 nan 0.000 0.544 16 A N 0.565 123.414 122.820 0.048 0.000 5.700 16 A HA -0.344 3.975 4.320 -0.002 0.000 0.288 16 A C 1.807 179.368 177.584 -0.039 0.000 2.009 16 A CA 1.586 53.623 52.037 -0.000 0.000 0.716 16 A CB -1.298 17.701 19.000 -0.001 0.000 1.208 16 A HN 0.909 nan 8.150 nan 0.000 0.371 17 R N 0.458 120.936 120.500 -0.037 0.000 2.081 17 R HA -0.064 4.275 4.340 -0.002 0.000 0.235 17 R C -0.736 175.513 176.300 -0.085 0.000 1.131 17 R CA 1.856 57.937 56.100 -0.031 0.000 0.960 17 R CB -1.100 29.201 30.300 0.002 0.000 0.856 17 R HN 0.577 nan 8.270 nan 0.000 0.436 18 P HA -0.112 nan 4.420 nan 0.000 0.218 18 P C 0.692 177.695 177.300 -0.494 0.000 1.148 18 P CA 1.867 64.610 63.100 -0.595 0.000 0.822 18 P CB -0.040 31.073 31.700 -0.979 0.000 0.784 19 A N -0.056 122.588 122.820 -0.294 0.000 1.898 19 A HA -0.087 4.232 4.320 -0.002 0.000 0.216 19 A C 2.309 179.892 177.584 -0.002 0.000 1.181 19 A CA 1.992 53.928 52.037 -0.169 0.000 0.620 19 A CB -1.528 17.369 19.000 -0.173 0.000 0.819 19 A HN 0.195 nan 8.150 nan 0.000 0.442 20 A N -0.173 122.645 122.820 -0.004 0.000 1.902 20 A HA -0.023 4.296 4.320 -0.002 0.000 0.217 20 A C 2.149 179.786 177.584 0.090 0.000 1.181 20 A CA 1.466 53.528 52.037 0.042 0.000 0.623 20 A CB -0.630 18.384 19.000 0.024 0.000 0.818 20 A HN 0.465 nan 8.150 nan 0.000 0.443 21 L N -2.123 119.168 121.223 0.114 0.000 2.083 21 L HA -0.162 4.177 4.340 -0.002 0.000 0.209 21 L C 2.452 179.476 176.870 0.256 0.000 1.083 21 L CA 1.571 56.525 54.840 0.190 0.000 0.752 21 L CB -0.551 41.682 42.059 0.291 0.000 0.899 21 L HN 0.505 nan 8.230 nan 0.000 0.433 22 F N 0.786 120.840 119.950 0.172 0.000 2.075 22 F HA -0.232 4.294 4.527 -0.002 0.000 0.297 22 F C 2.455 178.317 175.800 0.104 0.000 1.113 22 F CA 2.049 60.170 58.000 0.202 0.000 1.218 22 F CB -0.249 38.850 39.000 0.164 0.000 0.984 22 F HN -0.074 nan 8.300 nan 0.000 0.472 23 V N -1.034 119.036 119.914 0.259 0.000 2.427 23 V HA -0.253 3.866 4.120 -0.002 0.000 0.248 23 V C 1.973 178.082 176.094 0.024 0.000 1.051 23 V CA 1.941 64.315 62.300 0.123 0.000 1.048 23 V CB -1.205 30.696 31.823 0.130 0.000 0.666 23 V HN 0.506 nan 8.190 nan 0.000 0.456 24 Q N 0.478 120.301 119.800 0.038 0.000 2.119 24 Q HA -0.132 4.207 4.340 -0.002 0.000 0.201 24 Q C 2.405 178.399 176.000 -0.010 0.000 0.972 24 Q CA 2.162 57.972 55.803 0.011 0.000 0.847 24 Q CB -0.507 28.245 28.738 0.023 0.000 0.903 24 Q HN 0.727 nan 8.270 nan 0.000 0.433 25 T N 1.124 115.672 114.554 -0.010 0.000 2.777 25 T HA -0.075 4.274 4.350 -0.002 0.000 0.266 25 T C 1.950 176.681 174.700 0.052 0.000 1.040 25 T CA 1.139 63.242 62.100 0.006 0.000 1.141 25 T CB -0.192 68.675 68.868 -0.001 0.000 0.868 25 T HN 0.378 nan 8.240 nan 0.000 0.444 26 A N 1.257 124.028 122.820 -0.082 0.000 1.933 26 A HA -0.074 4.245 4.320 -0.002 0.000 0.218 26 A C 2.511 180.132 177.584 0.062 0.000 1.175 26 A CA 1.714 53.719 52.037 -0.053 0.000 0.628 26 A CB -0.745 18.122 19.000 -0.221 0.000 0.814 26 A HN 0.424 nan 8.150 nan 0.000 0.444 27 S N -0.465 115.235 115.700 0.000 0.000 2.515 27 S HA -0.049 4.420 4.470 -0.002 0.000 0.231 27 S C 1.578 176.143 174.600 -0.058 0.000 0.987 27 S CA 0.972 59.160 58.200 -0.020 0.000 0.936 27 S CB -0.144 63.038 63.200 -0.030 0.000 0.766 27 S HN 0.620 nan 8.310 nan 0.000 0.528 28 K N 0.128 120.456 120.400 -0.120 0.000 2.432 28 K HA 0.080 4.399 4.320 -0.002 0.000 0.196 28 K C -0.394 175.873 176.600 -0.556 0.000 1.038 28 K CA 0.531 56.593 56.287 -0.376 0.000 0.986 28 K CB 0.073 32.235 32.500 -0.563 0.000 0.782 28 K HN 0.295 nan 8.250 nan 0.000 0.485 29 F N -0.570 119.335 119.950 -0.076 0.000 2.507 29 F HA 0.085 4.612 4.527 -0.001 0.000 0.327 29 F C 1.620 177.376 175.800 -0.073 0.000 1.068 29 F CA -0.911 57.047 58.000 -0.071 0.000 0.965 29 F CB 1.579 40.532 39.000 -0.079 0.000 1.192 29 F HN -0.175 nan 8.300 nan 0.000 0.476 30 S N -0.822 114.950 115.700 0.119 0.000 2.436 30 S HA -0.009 4.460 4.470 -0.002 0.000 0.228 30 S C 0.764 175.375 174.600 0.018 0.000 1.014 30 S CA 0.078 58.302 58.200 0.041 0.000 0.950 30 S CB -0.433 62.782 63.200 0.026 0.000 0.784 30 S HN 0.442 nan 8.310 nan 0.000 0.504 31 S N 2.227 117.945 115.700 0.030 0.000 2.566 31 S HA 0.092 4.561 4.470 -0.002 0.000 0.280 31 S C 0.090 174.620 174.600 -0.117 0.000 1.343 31 S CA -0.221 57.960 58.200 -0.030 0.000 1.036 31 S CB 0.237 63.413 63.200 -0.040 0.000 0.866 31 S HN 0.531 nan 8.310 nan 0.000 0.526 32 Q N 1.151 120.838 119.800 -0.189 0.000 2.296 32 Q HA 0.386 4.725 4.340 -0.002 0.000 0.262 32 Q C -0.624 174.991 176.000 -0.642 0.000 0.981 32 Q CA 0.356 55.874 55.803 -0.476 0.000 0.905 32 Q CB 0.463 28.868 28.738 -0.556 0.000 1.186 32 Q HN 0.497 nan 8.270 nan 0.000 0.399 33 I N 1.878 122.013 120.570 -0.726 0.000 2.545 33 I HA 0.471 4.640 4.170 -0.002 0.000 0.292 33 I C -0.704 175.100 176.117 -0.522 0.000 1.040 33 I CA -0.839 60.192 61.300 -0.449 0.000 1.068 33 I CB 1.644 39.507 38.000 -0.228 0.000 1.251 33 I HN 0.415 nan 8.210 nan 0.000 0.424 34 W N 4.773 126.098 121.300 0.042 0.000 2.864 34 W HA 0.661 5.318 4.660 -0.005 0.000 0.343 34 W C -1.160 175.410 176.519 0.085 0.000 1.109 34 W CA -0.871 56.510 57.345 0.059 0.000 1.192 34 W CB 2.158 31.640 29.460 0.036 0.000 1.426 34 W HN 0.113 nan 8.180 nan 0.000 0.529 35 V N 2.161 122.269 119.914 0.322 0.000 2.588 35 V HA 0.455 4.574 4.120 -0.002 0.000 0.304 35 V C -0.891 175.290 176.094 0.145 0.000 1.042 35 V CA -0.495 61.935 62.300 0.218 0.000 0.877 35 V CB 1.863 33.802 31.823 0.195 0.000 0.996 35 V HN 0.625 nan 8.190 nan 0.000 0.425 36 E N 5.661 125.920 120.200 0.098 0.000 2.248 36 E HA 0.510 4.859 4.350 -0.002 0.000 0.267 36 E C -1.454 175.164 176.600 0.030 0.000 0.877 36 E CA -0.841 55.592 56.400 0.056 0.000 0.759 36 E CB 1.911 31.636 29.700 0.042 0.000 1.182 36 E HN 0.672 nan 8.360 nan 0.000 0.418 37 K N 4.164 124.573 120.400 0.016 0.000 2.545 37 K HA 0.166 4.485 4.320 -0.002 0.000 0.252 37 K C -1.210 175.393 176.600 0.006 0.000 0.948 37 K CA -0.470 55.821 56.287 0.007 0.000 0.827 37 K CB 0.875 33.373 32.500 -0.003 0.000 1.128 37 K HN 0.598 nan 8.250 nan 0.000 0.429 38 D N 3.031 123.434 120.400 0.005 0.000 2.802 38 D HA -0.260 4.379 4.640 -0.002 0.000 0.229 38 D C 0.405 176.705 176.300 0.000 0.000 1.203 38 D CA 1.823 55.825 54.000 0.002 0.000 0.712 38 D CB -1.513 39.289 40.800 0.003 0.000 0.973 38 D HN 1.066 nan 8.370 nan 0.000 0.407 39 N N -0.771 117.928 118.700 -0.002 0.000 2.828 39 N HA -0.330 4.409 4.740 -0.002 0.000 0.248 39 N C 0.376 175.882 175.510 -0.006 0.000 1.044 39 N CA 2.121 55.166 53.050 -0.007 0.000 0.851 39 N CB -1.474 37.008 38.487 -0.009 0.000 1.136 39 N HN 0.716 nan 8.380 nan 0.000 0.572 40 K N 0.084 120.485 120.400 0.002 0.000 2.292 40 K HA 0.581 4.900 4.320 -0.002 0.000 0.257 40 K C -0.993 175.618 176.600 0.019 0.000 0.940 40 K CA -0.613 55.678 56.287 0.007 0.000 0.811 40 K CB 1.080 33.586 32.500 0.010 0.000 1.120 40 K HN 0.402 nan 8.250 nan 0.000 0.428 41 K N 3.609 124.025 120.400 0.027 0.000 2.397 41 K HA 0.437 4.755 4.320 -0.002 0.000 0.253 41 K C -1.277 175.391 176.600 0.114 0.000 0.932 41 K CA -0.830 55.492 56.287 0.057 0.000 0.795 41 K CB 1.710 34.208 32.500 -0.003 0.000 1.159 41 K HN 0.472 nan 8.250 nan 0.000 0.424 42 V N 0.176 120.199 119.914 0.181 0.000 3.130 42 V HA 0.531 4.650 4.120 -0.002 0.000 0.310 42 V C -0.963 175.299 176.094 0.281 0.000 1.158 42 V CA -1.214 61.207 62.300 0.201 0.000 1.029 42 V CB 1.733 33.621 31.823 0.108 0.000 1.057 42 V HN 0.850 nan 8.190 nan 0.000 0.436 43 N N 1.600 120.410 118.700 0.183 0.000 2.452 43 N HA 0.343 5.082 4.740 -0.002 0.000 0.266 43 N C 1.013 176.548 175.510 0.041 0.000 1.175 43 N CA 0.587 53.650 53.050 0.022 0.000 0.945 43 N CB 1.580 40.057 38.487 -0.016 0.000 1.063 43 N HN 1.080 nan 8.380 nan 0.000 0.472 44 A N 4.520 127.350 122.820 0.017 0.000 2.067 44 A HA -0.089 4.229 4.320 -0.002 0.000 0.219 44 A C 1.598 179.255 177.584 0.122 0.000 1.158 44 A CA 1.177 53.316 52.037 0.169 0.000 0.661 44 A CB -0.143 18.932 19.000 0.125 0.000 0.801 44 A HN 0.794 nan 8.150 nan 0.000 0.452 45 K N -0.174 120.230 120.400 0.007 0.000 2.404 45 K HA 0.101 4.420 4.320 -0.002 0.000 0.194 45 K C 0.342 176.958 176.600 0.026 0.000 1.023 45 K CA 0.304 56.592 56.287 0.002 0.000 1.094 45 K CB 0.252 32.725 32.500 -0.045 0.000 0.841 45 K HN 0.279 nan 8.250 nan 0.000 0.523 46 S N 1.054 116.779 115.700 0.043 0.000 2.438 46 S HA 0.181 4.650 4.470 -0.002 0.000 0.316 46 S C 0.797 175.424 174.600 0.045 0.000 1.084 46 S CA -0.660 57.561 58.200 0.036 0.000 1.107 46 S CB 0.709 63.927 63.200 0.029 0.000 0.981 46 S HN 0.169 nan 8.310 nan 0.000 0.466 47 I N 6.264 126.855 120.570 0.035 0.000 2.286 47 I HA -0.090 4.079 4.170 -0.002 0.000 0.248 47 I C 2.015 178.136 176.117 0.007 0.000 1.115 47 I CA 1.732 63.046 61.300 0.023 0.000 1.392 47 I CB -0.229 37.782 38.000 0.019 0.000 1.065 47 I HN 0.810 nan 8.210 nan 0.000 0.418 48 M N -0.362 119.245 119.600 0.013 0.000 2.159 48 M HA -0.120 4.359 4.480 -0.002 0.000 0.263 48 M C 2.226 178.531 176.300 0.010 0.000 1.063 48 M CA 1.792 57.098 55.300 0.011 0.000 1.110 48 M CB -1.005 31.604 32.600 0.015 0.000 1.374 48 M HN 0.433 nan 8.290 nan 0.000 0.411 49 G N 0.715 109.526 108.800 0.019 0.000 2.421 49 G HA2 -0.171 3.788 3.960 -0.002 0.000 0.216 49 G HA3 -0.171 3.788 3.960 -0.002 0.000 0.216 49 G C 1.372 176.272 174.900 0.001 0.000 1.171 49 G CA 0.435 45.549 45.100 0.024 0.000 0.775 49 G HN 0.254 nan 8.290 nan 0.000 0.543 50 I N 1.148 121.708 120.570 -0.016 0.000 2.163 50 I HA -0.143 4.026 4.170 -0.002 0.000 0.243 50 I C 2.867 178.906 176.117 -0.129 0.000 1.085 50 I CA 1.096 62.342 61.300 -0.090 0.000 1.347 50 I CB -0.881 37.051 38.000 -0.113 0.000 1.044 50 I HN 0.163 nan 8.210 nan 0.000 0.408 51 M N 0.573 120.121 119.600 -0.088 0.000 2.117 51 M HA -0.155 4.324 4.480 -0.002 0.000 0.262 51 M C 2.546 178.835 176.300 -0.019 0.000 1.065 51 M CA 1.940 57.202 55.300 -0.064 0.000 1.114 51 M CB -1.501 31.093 32.600 -0.010 0.000 1.361 51 M HN 0.425 nan 8.290 nan 0.000 0.408 52 S N 0.195 115.889 115.700 -0.011 0.000 2.442 52 S HA -0.115 4.354 4.470 -0.002 0.000 0.236 52 S C 1.841 176.442 174.600 0.001 0.000 1.007 52 S CA 0.750 58.953 58.200 0.005 0.000 0.965 52 S CB -0.572 62.635 63.200 0.011 0.000 0.773 52 S HN 0.357 nan 8.310 nan 0.000 0.504 53 L N 1.948 123.158 121.223 -0.021 0.000 2.313 53 L HA 0.356 4.695 4.340 -0.002 0.000 0.214 53 L C 1.515 178.376 176.870 -0.014 0.000 1.119 53 L CA 1.117 55.943 54.840 -0.024 0.000 0.809 53 L CB -1.200 40.830 42.059 -0.049 0.000 0.933 53 L HN 0.590 nan 8.230 nan 0.000 0.449 54 G N 0.492 109.289 108.800 -0.004 0.000 2.359 54 G HA2 -0.209 3.750 3.960 -0.002 0.000 0.298 54 G HA3 -0.209 3.750 3.960 -0.002 0.000 0.298 54 G C -0.050 174.890 174.900 0.067 0.000 1.030 54 G CA 0.325 45.470 45.100 0.075 0.000 1.149 54 G HN 0.171 nan 8.290 nan 0.000 0.512 55 V N 1.121 121.032 119.914 -0.006 0.000 2.368 55 V HA 0.530 4.649 4.120 -0.002 0.000 0.266 55 V C 0.837 176.975 176.094 0.073 0.000 1.045 55 V CA -0.029 62.260 62.300 -0.018 0.000 0.899 55 V CB 1.339 33.087 31.823 -0.125 0.000 1.006 55 V HN 0.539 nan 8.190 nan 0.000 0.470 56 S N 3.097 118.842 115.700 0.075 0.000 2.722 56 S HA 0.394 4.863 4.470 -0.002 0.000 0.292 56 S C -0.106 174.522 174.600 0.047 0.000 1.135 56 S CA -0.584 57.662 58.200 0.077 0.000 1.003 56 S CB 1.340 64.566 63.200 0.043 0.000 1.067 56 S HN 0.831 nan 8.310 nan 0.000 0.546 57 Q N -0.060 119.766 119.800 0.044 0.000 2.283 57 Q HA 0.274 4.613 4.340 -0.002 0.000 0.301 57 Q C 1.110 177.129 176.000 0.031 0.000 1.063 57 Q CA 1.244 57.071 55.803 0.040 0.000 0.952 57 Q CB -0.152 28.607 28.738 0.034 0.000 1.166 57 Q HN 1.035 nan 8.270 nan 0.000 0.381 58 G N 3.052 111.872 108.800 0.034 0.000 2.217 58 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.246 58 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.246 58 G C -0.220 174.694 174.900 0.023 0.000 0.990 58 G CA 0.061 45.177 45.100 0.026 0.000 0.627 58 G HN 0.657 nan 8.290 nan 0.000 0.522 59 N N 0.268 118.982 118.700 0.024 0.000 2.525 59 N HA 0.491 5.230 4.740 -0.002 0.000 0.271 59 N C 0.316 175.838 175.510 0.019 0.000 1.194 59 N CA -0.072 52.988 53.050 0.018 0.000 0.964 59 N CB 1.650 40.145 38.487 0.013 0.000 1.126 59 N HN 0.187 nan 8.380 nan 0.000 0.452 60 V N 1.534 121.457 119.914 0.016 0.000 2.539 60 V HA 0.455 4.574 4.120 -0.002 0.000 0.292 60 V C 0.413 176.518 176.094 0.017 0.000 1.045 60 V CA -0.700 61.611 62.300 0.019 0.000 0.945 60 V CB 1.385 33.218 31.823 0.017 0.000 0.993 60 V HN 0.481 nan 8.190 nan 0.000 0.464 61 V N 1.672 121.601 119.914 0.025 0.000 3.001 61 V HA 0.694 4.813 4.120 -0.002 0.000 0.314 61 V C -0.598 175.522 176.094 0.044 0.000 1.099 61 V CA -1.107 61.210 62.300 0.029 0.000 0.989 61 V CB 1.910 33.747 31.823 0.023 0.000 1.040 61 V HN 0.844 nan 8.190 nan 0.000 0.434 62 K N 2.957 123.387 120.400 0.050 0.000 2.265 62 K HA 0.667 4.986 4.320 -0.002 0.000 0.267 62 K C -1.391 175.264 176.600 0.092 0.000 0.994 62 K CA -0.691 55.630 56.287 0.057 0.000 0.860 62 K CB 1.355 33.879 32.500 0.040 0.000 1.099 62 K HN 0.841 nan 8.250 nan 0.000 0.448 63 L N 3.300 124.580 121.223 0.096 0.000 2.309 63 L HA 0.406 4.745 4.340 -0.002 0.000 0.282 63 L C -0.172 176.766 176.870 0.112 0.000 1.036 63 L CA -0.642 54.273 54.840 0.125 0.000 0.806 63 L CB 1.765 43.892 42.059 0.113 0.000 1.220 63 L HN 0.763 nan 8.230 nan 0.000 0.429 64 S N 1.816 117.616 115.700 0.166 0.000 2.549 64 S HA 0.943 5.412 4.470 -0.002 0.000 0.280 64 S C -0.910 173.820 174.600 0.217 0.000 1.109 64 S CA -0.682 57.628 58.200 0.183 0.000 0.905 64 S CB 2.442 65.767 63.200 0.209 0.000 1.081 64 S HN 0.803 nan 8.310 nan 0.000 0.477 65 A N 1.361 124.272 122.820 0.152 0.000 2.549 65 A HA 0.868 5.187 4.320 -0.002 0.000 0.297 65 A C -1.153 176.500 177.584 0.115 0.000 1.061 65 A CA -0.705 51.383 52.037 0.085 0.000 0.690 65 A CB 1.738 20.710 19.000 -0.047 0.000 1.287 65 A HN 1.265 nan 8.150 nan 0.000 0.402 66 E N 0.939 121.206 120.200 0.112 0.000 2.294 66 E HA 0.680 5.029 4.350 -0.002 0.000 0.272 66 E C -0.307 176.328 176.600 0.058 0.000 0.896 66 E CA 0.125 56.591 56.400 0.110 0.000 0.802 66 E CB 1.253 31.070 29.700 0.194 0.000 1.267 66 E HN 2.028 nan 8.360 nan 0.000 0.406 67 G N 2.332 111.154 108.800 0.037 0.000 2.341 67 G HA2 0.075 4.034 3.960 -0.002 0.000 0.293 67 G HA3 0.075 4.034 3.960 -0.002 0.000 0.293 67 G C -0.433 174.481 174.900 0.023 0.000 1.298 67 G CA -0.210 44.906 45.100 0.027 0.000 0.868 67 G HN 0.319 nan 8.290 nan 0.000 0.540 68 D N 0.110 120.525 120.400 0.025 0.000 2.182 68 D HA -0.025 4.614 4.640 -0.002 0.000 0.201 68 D C 1.401 177.719 176.300 0.031 0.000 0.986 68 D CA 1.950 55.966 54.000 0.026 0.000 0.847 68 D CB 0.101 40.916 40.800 0.026 0.000 0.942 68 D HN 0.542 nan 8.370 nan 0.000 0.467 69 D N -0.496 119.929 120.400 0.043 0.000 2.670 69 D HA -0.030 4.609 4.640 -0.002 0.000 0.255 69 D C 1.210 177.501 176.300 -0.015 0.000 1.286 69 D CA -0.120 53.914 54.000 0.057 0.000 0.830 69 D CB -0.573 40.325 40.800 0.163 0.000 1.065 69 D HN 0.335 nan 8.370 nan 0.000 0.486 70 E N 1.014 121.196 120.200 -0.031 0.000 2.085 70 E HA -0.260 4.089 4.350 -0.002 0.000 0.194 70 E C 1.056 177.591 176.600 -0.109 0.000 0.994 70 E CA 0.841 57.199 56.400 -0.071 0.000 0.801 70 E CB -0.284 29.403 29.700 -0.023 0.000 0.743 70 E HN 0.156 nan 8.360 nan 0.000 0.453 71 E N 1.020 121.178 120.200 -0.070 0.000 2.077 71 E HA -0.192 4.157 4.350 -0.002 0.000 0.193 71 E C 1.968 178.500 176.600 -0.113 0.000 0.989 71 E CA 1.481 57.839 56.400 -0.071 0.000 0.800 71 E CB -0.082 29.597 29.700 -0.035 0.000 0.746 71 E HN 0.419 nan 8.360 nan 0.000 0.452 72 E N 0.886 121.018 120.200 -0.113 0.000 2.107 72 E HA -0.068 4.281 4.350 -0.002 0.000 0.191 72 E C 1.908 178.246 176.600 -0.436 0.000 0.982 72 E CA 1.040 57.371 56.400 -0.114 0.000 0.809 72 E CB -0.235 29.509 29.700 0.072 0.000 0.756 72 E HN 0.257 nan 8.360 nan 0.000 0.459 73 A N 1.024 123.374 122.820 -0.785 0.000 1.873 73 A HA -0.155 4.164 4.320 -0.002 0.000 0.215 73 A C 2.086 179.273 177.584 -0.661 0.000 1.186 73 A CA 1.069 52.280 52.037 -1.377 0.000 0.616 73 A CB -0.448 17.947 19.000 -1.009 0.000 0.823 73 A HN 0.134 nan 8.150 nan 0.000 0.442 74 I N -0.015 120.336 120.570 -0.365 0.000 2.226 74 I HA -0.200 3.969 4.170 -0.002 0.000 0.245 74 I C 2.378 178.396 176.117 -0.164 0.000 1.100 74 I CA 1.810 62.988 61.300 -0.203 0.000 1.374 74 I CB -1.063 36.867 38.000 -0.115 0.000 1.057 74 I HN 0.446 nan 8.210 nan 0.000 0.413 75 K N 1.119 121.423 120.400 -0.159 0.000 2.057 75 K HA -0.155 4.164 4.320 -0.002 0.000 0.207 75 K C 2.214 178.758 176.600 -0.094 0.000 1.049 75 K CA 1.510 57.737 56.287 -0.100 0.000 0.931 75 K CB 0.031 32.490 32.500 -0.068 0.000 0.714 75 K HN 0.237 nan 8.250 nan 0.000 0.440 76 A N 1.192 123.936 122.820 -0.126 0.000 1.902 76 A HA -0.140 4.179 4.320 -0.002 0.000 0.217 76 A C 2.099 179.632 177.584 -0.083 0.000 1.181 76 A CA 1.338 53.346 52.037 -0.048 0.000 0.623 76 A CB -0.559 18.491 19.000 0.084 0.000 0.818 76 A HN 0.307 nan 8.150 nan 0.000 0.443 77 L N -0.793 120.342 121.223 -0.146 0.000 2.072 77 L HA -0.117 4.222 4.340 -0.002 0.000 0.205 77 L C 2.524 179.345 176.870 -0.081 0.000 1.079 77 L CA 0.810 55.569 54.840 -0.136 0.000 0.752 77 L CB -0.490 41.461 42.059 -0.181 0.000 0.906 77 L HN 0.229 nan 8.230 nan 0.000 0.436 78 V N -0.130 119.743 119.914 -0.069 0.000 2.332 78 V HA -0.318 3.801 4.120 -0.002 0.000 0.248 78 V C 2.122 178.169 176.094 -0.079 0.000 1.055 78 V CA 1.954 64.222 62.300 -0.054 0.000 1.038 78 V CB -0.507 31.291 31.823 -0.042 0.000 0.651 78 V HN 0.439 nan 8.190 nan 0.000 0.450 79 D N -0.349 120.004 120.400 -0.078 0.000 2.117 79 D HA -0.143 4.496 4.640 -0.002 0.000 0.197 79 D C 1.943 178.169 176.300 -0.123 0.000 0.987 79 D CA 1.111 55.064 54.000 -0.077 0.000 0.829 79 D CB -0.260 40.510 40.800 -0.050 0.000 0.961 79 D HN 0.346 nan 8.370 nan 0.000 0.460 80 L N 0.738 121.863 121.223 -0.162 0.000 2.017 80 L HA -0.084 4.255 4.340 -0.002 0.000 0.208 80 L C 2.149 178.692 176.870 -0.544 0.000 1.073 80 L CA 1.342 56.013 54.840 -0.282 0.000 0.745 80 L CB -0.446 41.470 42.059 -0.238 0.000 0.894 80 L HN -0.011 nan 8.230 nan 0.000 0.432 81 I N -0.596 119.682 120.570 -0.487 0.000 2.286 81 I HA -0.272 3.897 4.170 -0.002 0.000 0.248 81 I C 2.233 178.197 176.117 -0.254 0.000 1.115 81 I CA 1.335 62.342 61.300 -0.487 0.000 1.392 81 I CB -0.357 37.554 38.000 -0.150 0.000 1.065 81 I HN 0.353 nan 8.210 nan 0.000 0.418 82 E N 0.258 120.362 120.200 -0.160 0.000 2.338 82 E HA -0.146 4.203 4.350 -0.002 0.000 0.197 82 E C 1.945 178.499 176.600 -0.077 0.000 1.007 82 E CA 1.242 57.590 56.400 -0.086 0.000 0.849 82 E CB -0.012 29.653 29.700 -0.058 0.000 0.774 82 E HN 0.478 nan 8.360 nan 0.000 0.506 83 S N 0.363 115.993 115.700 -0.115 0.000 2.575 83 S HA 0.059 4.528 4.470 -0.002 0.000 0.215 83 S C 0.497 175.072 174.600 -0.041 0.000 0.966 83 S CA -0.205 57.953 58.200 -0.070 0.000 0.911 83 S CB -0.102 63.058 63.200 -0.066 0.000 0.780 83 S HN 0.111 nan 8.310 nan 0.000 0.514 84 K N 0.288 120.652 120.400 -0.060 0.000 3.071 84 K HA -0.208 4.111 4.320 -0.002 0.000 0.265 84 K C -0.615 176.122 176.600 0.228 0.000 1.060 84 K CA 0.648 56.984 56.287 0.082 0.000 0.767 84 K CB -2.565 29.995 32.500 0.099 0.000 1.241 84 K HN 0.488 nan 8.250 nan 0.000 0.486 85 F N -1.431 118.548 119.950 0.048 0.000 3.093 85 F HA -0.270 4.258 4.527 0.001 0.000 0.287 85 F C 1.195 177.018 175.800 0.039 0.000 0.882 85 F CA 1.495 59.525 58.000 0.051 0.000 1.063 85 F CB -2.002 37.035 39.000 0.061 0.000 1.097 85 F HN 0.515 nan 8.300 nan 0.000 0.604 86 G N -0.034 108.837 108.800 0.117 0.000 2.160 86 G HA2 -0.243 3.716 3.960 -0.002 0.000 0.244 86 G HA3 -0.243 3.716 3.960 -0.002 0.000 0.244 86 G C -0.135 174.815 174.900 0.084 0.000 1.022 86 G CA 0.188 45.338 45.100 0.084 0.000 0.741 86 G HN 0.558 nan 8.290 nan 0.000 0.508 87 E N -0.379 119.878 120.200 0.094 0.000 2.256 87 E HA 0.477 4.826 4.350 -0.002 0.000 0.267 87 E C 0.271 176.906 176.600 0.058 0.000 0.892 87 E CA -0.845 55.602 56.400 0.078 0.000 0.775 87 E CB 1.858 31.616 29.700 0.096 0.000 1.207 87 E HN 0.368 nan 8.360 nan 0.000 0.420 88 E N 0.000 120.226 120.200 0.044 0.000 2.725 88 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 88 E CA 0.000 56.420 56.400 0.034 0.000 0.976 88 E CB 0.000 29.716 29.700 0.026 0.000 0.812 88 E HN 0.000 nan 8.360 nan 0.000 0.440