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 3mv9_1_B DATA FIRST_RESID 0 DATA SEQUENCE MIQRTPKIQV YSRHPAENGK SNFLNcYVSG FHPSDIEVDL LKNGERIEKV DATA SEQUENCE EHSDLSFSKD WSFYLLYYTE FTPTEKDEYA cRVNHVTLSQ PKIVKWDRDM 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.329 176.300 0.049 0.000 1.140 0 M CA 0.000 55.327 55.300 0.045 0.000 0.988 0 M CB 0.000 32.639 32.600 0.064 0.000 1.302 1 I N 1.136 121.715 120.570 0.015 0.000 2.800 1 I HA 0.066 4.237 4.170 0.000 0.000 0.309 1 I C 0.189 176.329 176.117 0.039 0.000 1.182 1 I CA 0.698 62.004 61.300 0.009 0.000 1.794 1 I CB -1.085 36.897 38.000 -0.030 0.000 1.548 1 I HN 0.689 nan 8.210 nan 0.000 0.850 2 Q N 5.161 125.019 119.800 0.096 0.000 2.261 2 Q HA 0.473 4.813 4.340 0.000 0.000 0.252 2 Q C -0.199 175.903 176.000 0.170 0.000 0.915 2 Q CA -0.419 55.492 55.803 0.180 0.000 0.915 2 Q CB 1.823 30.680 28.738 0.198 0.000 1.204 2 Q HN 0.524 nan 8.270 nan 0.000 0.421 3 R N 0.283 120.920 120.500 0.229 0.000 2.787 3 R HA 0.476 4.817 4.340 0.000 0.000 0.271 3 R C -0.565 175.849 176.300 0.191 0.000 0.993 3 R CA -0.487 55.721 56.100 0.180 0.000 0.993 3 R CB 1.908 32.306 30.300 0.164 0.000 1.155 3 R HN 0.491 nan 8.270 nan 0.000 0.486 4 T N 1.926 116.551 114.554 0.118 0.000 2.824 4 T HA 0.472 4.822 4.350 0.000 0.000 0.280 4 T C -2.497 172.219 174.700 0.026 0.000 0.995 4 T CA -2.438 59.688 62.100 0.043 0.000 1.009 4 T CB 1.313 70.208 68.868 0.044 0.000 0.955 4 T HN 0.213 nan 8.240 nan 0.000 0.452 5 P HA 0.250 nan 4.420 nan 0.000 0.268 5 P C -0.886 176.410 177.300 -0.006 0.000 1.205 5 P CA -0.278 62.776 63.100 -0.076 0.000 0.771 5 P CB 0.345 31.771 31.700 -0.456 0.000 0.858 6 K N 3.052 123.487 120.400 0.058 0.000 2.207 6 K HA 0.615 4.935 4.320 0.000 0.000 0.255 6 K C -0.177 176.453 176.600 0.050 0.000 0.941 6 K CA -0.559 55.758 56.287 0.050 0.000 0.825 6 K CB 1.732 34.271 32.500 0.066 0.000 1.119 6 K HN 0.410 nan 8.250 nan 0.000 0.430 7 I N 1.397 122.010 120.570 0.071 0.000 2.545 7 I HA 0.314 4.484 4.170 0.000 0.000 0.292 7 I C -0.623 175.599 176.117 0.175 0.000 1.040 7 I CA -0.817 60.549 61.300 0.109 0.000 1.068 7 I CB 2.190 40.231 38.000 0.068 0.000 1.251 7 I HN 0.287 nan 8.210 nan 0.000 0.424 8 Q N 4.712 124.681 119.800 0.282 0.000 2.274 8 Q HA 0.510 4.850 4.340 0.000 0.000 0.268 8 Q C -1.066 175.237 176.000 0.505 0.000 1.015 8 Q CA -0.840 55.169 55.803 0.344 0.000 0.775 8 Q CB 3.308 32.228 28.738 0.304 0.000 1.256 8 Q HN 0.607 nan 8.270 nan 0.000 0.442 9 V N 0.603 120.777 119.914 0.433 0.000 2.439 9 V HA 0.848 4.968 4.120 0.000 0.000 0.282 9 V C -0.774 175.737 176.094 0.694 0.000 1.039 9 V CA -0.285 62.278 62.300 0.437 0.000 0.913 9 V CB -0.160 31.888 31.823 0.375 0.000 0.983 9 V HN 0.794 nan 8.190 nan 0.000 0.460 10 Y N 1.363 121.884 120.300 0.369 0.000 2.814 10 Y HA 0.778 5.328 4.550 0.001 0.000 0.348 10 Y C -0.472 175.579 175.900 0.251 0.000 1.245 10 Y CA -0.661 57.722 58.100 0.471 0.000 1.086 10 Y CB 0.645 39.264 38.460 0.265 0.000 1.373 10 Y HN 0.822 nan 8.280 nan 0.000 0.451 11 S N 0.592 116.564 115.700 0.453 0.000 2.593 11 S HA 0.439 4.909 4.470 0.000 0.000 0.297 11 S C 0.567 175.302 174.600 0.224 0.000 1.112 11 S CA -0.618 57.705 58.200 0.206 0.000 1.043 11 S CB 2.222 65.647 63.200 0.376 0.000 1.054 11 S HN 1.028 nan 8.310 nan 0.000 0.516 12 R N 0.537 121.109 120.500 0.121 0.000 2.115 12 R HA -0.015 4.325 4.340 0.000 0.000 0.230 12 R C -0.245 175.984 176.300 -0.118 0.000 1.111 12 R CA 1.267 57.371 56.100 0.007 0.000 0.976 12 R CB -0.132 30.127 30.300 -0.069 0.000 0.870 12 R HN 0.831 nan 8.270 nan 0.000 0.445 13 H N -1.016 118.132 119.070 0.131 0.000 2.797 13 H HA 0.385 4.941 4.556 0.001 0.000 0.372 13 H C -2.446 172.973 175.328 0.153 0.000 1.168 13 H CA -2.231 53.883 56.048 0.111 0.000 1.163 13 H CB 1.845 31.652 29.762 0.076 0.000 1.778 13 H HN -0.023 nan 8.280 nan 0.000 0.551 14 P HA -0.022 nan 4.420 nan 0.000 0.263 14 P C -0.950 176.486 177.300 0.227 0.000 1.175 14 P CA 0.151 63.372 63.100 0.202 0.000 0.761 14 P CB 0.278 32.067 31.700 0.148 0.000 0.794 15 A N 3.288 126.268 122.820 0.267 0.000 2.505 15 A HA 0.118 4.438 4.320 0.000 0.000 0.271 15 A C 0.398 178.106 177.584 0.206 0.000 1.112 15 A CA 0.442 52.678 52.037 0.332 0.000 0.781 15 A CB -0.677 18.582 19.000 0.432 0.000 1.059 15 A HN 0.592 nan 8.150 nan 0.000 0.508 16 E N 2.427 122.721 120.200 0.158 0.000 2.263 16 E HA 0.247 4.598 4.350 0.000 0.000 0.268 16 E C 0.033 176.661 176.600 0.046 0.000 0.884 16 E CA -0.670 55.784 56.400 0.090 0.000 0.766 16 E CB 1.014 30.750 29.700 0.061 0.000 1.196 16 E HN 0.671 nan 8.360 nan 0.000 0.416 17 N N 2.493 121.221 118.700 0.048 0.000 2.069 17 N HA -0.154 4.586 4.740 0.000 0.000 0.191 17 N C 1.668 177.165 175.510 -0.021 0.000 1.031 17 N CA 1.736 54.798 53.050 0.021 0.000 0.852 17 N CB -0.149 38.362 38.487 0.040 0.000 1.018 17 N HN 0.578 nan 8.380 nan 0.000 0.423 18 G N 0.046 108.840 108.800 -0.010 0.000 2.418 18 G HA2 -0.190 3.771 3.960 0.000 0.000 0.217 18 G HA3 -0.190 3.771 3.960 0.000 0.000 0.217 18 G C 0.789 175.666 174.900 -0.040 0.000 1.158 18 G CA 0.735 45.823 45.100 -0.020 0.000 0.771 18 G HN 0.195 nan 8.290 nan 0.000 0.545 19 K N 0.112 120.485 120.400 -0.045 0.000 2.166 19 K HA 0.557 4.877 4.320 0.000 0.000 0.245 19 K C -0.008 176.536 176.600 -0.094 0.000 0.967 19 K CA -0.647 55.608 56.287 -0.053 0.000 0.863 19 K CB 1.598 34.079 32.500 -0.033 0.000 1.107 19 K HN 0.013 nan 8.250 nan 0.000 0.436 20 S N 2.079 117.728 115.700 -0.084 0.000 2.576 20 S HA 0.305 4.775 4.470 0.000 0.000 0.276 20 S C -0.262 174.319 174.600 -0.031 0.000 1.339 20 S CA -0.132 57.998 58.200 -0.118 0.000 1.039 20 S CB 0.112 63.261 63.200 -0.086 0.000 0.902 20 S HN 0.655 nan 8.310 nan 0.000 0.516 21 N N 1.205 119.876 118.700 -0.049 0.000 3.418 21 N HA 0.544 5.284 4.740 0.000 0.000 0.316 21 N C -2.015 173.737 175.510 0.403 0.000 1.601 21 N CA -0.693 52.513 53.050 0.260 0.000 0.805 21 N CB 0.789 39.395 38.487 0.198 0.000 1.873 21 N HN 0.604 nan 8.380 nan 0.000 0.615 22 F N 0.806 120.889 119.950 0.222 0.000 2.529 22 F HA 0.471 4.999 4.527 0.000 0.000 0.320 22 F C -0.329 175.369 175.800 -0.170 0.000 1.118 22 F CA -1.114 56.948 58.000 0.103 0.000 0.915 22 F CB 1.803 40.800 39.000 -0.005 0.000 1.161 22 F HN 0.204 nan 8.300 nan 0.000 0.445 23 L N 4.131 125.004 121.223 -0.583 0.000 2.265 23 L HA 0.431 4.771 4.340 0.000 0.000 0.288 23 L C -0.969 175.617 176.870 -0.473 0.000 1.058 23 L CA -0.085 54.163 54.840 -0.986 0.000 0.809 23 L CB 0.505 41.450 42.059 -1.856 0.000 1.179 23 L HN 0.529 nan 8.230 nan 0.000 0.429 24 N N 3.828 122.223 118.700 -0.509 0.000 2.400 24 N HA 0.448 5.188 4.740 0.000 0.000 0.288 24 N C -1.498 173.807 175.510 -0.341 0.000 1.024 24 N CA -0.575 52.216 53.050 -0.433 0.000 0.894 24 N CB 1.415 39.450 38.487 -0.754 0.000 1.173 24 N HN 0.648 nan 8.380 nan 0.000 0.487 25 c N 4.012 122.613 118.600 0.002 0.000 2.293 25 c HA 0.363 4.933 4.570 0.000 0.000 0.323 25 c C -1.013 173.291 174.090 0.357 0.000 1.240 25 c CA -0.621 55.803 56.329 0.159 0.000 1.497 25 c CB -1.230 41.347 42.510 0.112 0.000 2.171 25 c HN 0.727 nan 8.230 nan 0.000 0.465 26 Y N 7.028 127.507 120.300 0.298 0.000 2.595 26 Y HA 0.512 5.062 4.550 0.000 0.000 0.336 26 Y C 0.021 176.093 175.900 0.287 0.000 0.996 26 Y CA -0.655 57.648 58.100 0.338 0.000 1.260 26 Y CB 0.669 39.376 38.460 0.413 0.000 1.108 26 Y HN 0.607 nan 8.280 nan 0.000 0.509 27 V N 3.623 123.578 119.914 0.068 0.000 2.432 27 V HA 0.784 4.905 4.120 0.000 0.000 0.275 27 V C -0.082 176.048 176.094 0.059 0.000 1.043 27 V CA -0.244 62.075 62.300 0.030 0.000 0.925 27 V CB 0.463 32.300 31.823 0.024 0.000 0.985 27 V HN 0.737 nan 8.190 nan 0.000 0.466 28 S N 2.128 117.880 115.700 0.087 0.000 2.596 28 S HA 0.833 5.304 4.470 0.000 0.000 0.270 28 S C 0.411 175.156 174.600 0.243 0.000 1.155 28 S CA 0.124 58.406 58.200 0.137 0.000 0.827 28 S CB 1.550 64.617 63.200 -0.223 0.000 1.130 28 S HN 2.538 nan 8.310 nan 0.000 0.467 29 G N 0.406 109.294 108.800 0.147 0.000 2.132 29 G HA2 -0.113 3.848 3.960 0.000 0.000 0.234 29 G HA3 -0.113 3.848 3.960 0.000 0.000 0.234 29 G C -0.287 174.720 174.900 0.179 0.000 0.989 29 G CA 0.301 45.473 45.100 0.120 0.000 0.676 29 G HN 1.778 nan 8.290 nan 0.000 0.522 30 F N -0.640 119.387 119.950 0.129 0.000 2.556 30 F HA 0.924 5.452 4.527 0.000 0.000 0.327 30 F C -0.162 175.832 175.800 0.323 0.000 1.059 30 F CA -1.744 56.317 58.000 0.100 0.000 0.953 30 F CB 1.566 40.466 39.000 -0.167 0.000 1.227 30 F HN 0.143 nan 8.300 nan 0.000 0.478 31 H N 0.940 120.245 119.070 0.392 0.000 3.029 31 H HA 0.384 4.941 4.556 0.001 0.000 0.358 31 H C -2.963 172.627 175.328 0.437 0.000 1.129 31 H CA -1.554 54.722 56.048 0.381 0.000 1.230 31 H CB 3.202 33.100 29.762 0.227 0.000 1.827 31 H HN 0.425 nan 8.280 nan 0.000 0.530 32 P HA 0.086 nan 4.420 nan 0.000 0.312 32 P C 0.707 178.022 177.300 0.024 0.000 1.308 32 P CA -0.159 62.907 63.100 -0.057 0.000 0.743 32 P CB 0.704 32.380 31.700 -0.039 0.000 1.364 33 S N -2.532 112.942 115.700 -0.375 0.000 2.453 33 S HA -0.043 4.427 4.470 0.000 0.000 0.231 33 S C 0.385 174.939 174.600 -0.076 0.000 1.005 33 S CA 0.499 58.362 58.200 -0.560 0.000 0.949 33 S CB -1.048 61.432 63.200 -1.199 0.000 0.774 33 S HN 0.341 nan 8.310 nan 0.000 0.510 34 D N 1.504 121.857 120.400 -0.078 0.000 2.412 34 D HA 0.219 4.859 4.640 0.000 0.000 0.257 34 D C 0.375 176.656 176.300 -0.031 0.000 1.217 34 D CA 0.156 54.111 54.000 -0.075 0.000 0.897 34 D CB 1.140 41.863 40.800 -0.127 0.000 1.132 34 D HN 0.251 nan 8.370 nan 0.000 0.493 35 I N 1.216 121.784 120.570 -0.005 0.000 4.274 35 I HA 0.053 4.223 4.170 0.000 0.000 0.246 35 I C -0.660 175.410 176.117 -0.078 0.000 1.052 35 I CA 0.396 61.690 61.300 -0.010 0.000 1.840 35 I CB 0.298 38.269 38.000 -0.048 0.000 1.576 35 I HN 0.234 nan 8.210 nan 0.000 0.451 36 E N 1.126 121.270 120.200 -0.093 0.000 7.438 36 E HA -0.051 4.299 4.350 0.000 0.000 0.230 36 E C -1.345 175.118 176.600 -0.229 0.000 0.890 36 E CA 0.187 56.507 56.400 -0.133 0.000 1.606 36 E CB -1.497 28.142 29.700 -0.101 0.000 0.905 36 E HN 0.179 nan 8.360 nan 0.000 0.266 37 V N 3.286 122.965 119.914 -0.392 0.000 2.808 37 V HA 0.508 4.628 4.120 0.000 0.000 0.308 37 V C -0.230 175.527 176.094 -0.561 0.000 1.099 37 V CA -0.741 61.224 62.300 -0.559 0.000 0.920 37 V CB 2.426 33.700 31.823 -0.914 0.000 1.014 37 V HN 0.523 nan 8.190 nan 0.000 0.425 38 D N 2.413 122.610 120.400 -0.338 0.000 2.547 38 D HA 0.620 5.261 4.640 0.000 0.000 0.231 38 D C -1.125 175.085 176.300 -0.150 0.000 1.099 38 D CA -0.374 53.495 54.000 -0.219 0.000 0.901 38 D CB 2.731 43.451 40.800 -0.133 0.000 1.478 38 D HN 0.289 nan 8.370 nan 0.000 0.471 39 L N 2.408 123.575 121.223 -0.093 0.000 2.709 39 L HA 0.295 4.636 4.340 0.000 0.000 0.236 39 L C 0.005 176.872 176.870 -0.005 0.000 1.266 39 L CA -0.370 54.441 54.840 -0.048 0.000 0.987 39 L CB 0.157 42.186 42.059 -0.051 0.000 1.306 39 L HN 0.250 nan 8.230 nan 0.000 0.467 40 L N -1.498 119.718 121.223 -0.012 0.000 2.479 40 L HA 0.250 4.590 4.340 0.000 0.000 0.270 40 L C 0.581 177.435 176.870 -0.026 0.000 1.236 40 L CA -0.097 54.733 54.840 -0.016 0.000 0.823 40 L CB 0.244 42.289 42.059 -0.024 0.000 1.098 40 L HN 0.315 nan 8.230 nan 0.000 0.500 41 K N 0.932 121.281 120.400 -0.086 0.000 2.965 41 K HA 0.137 4.457 4.320 0.000 0.000 0.216 41 K C 0.243 176.767 176.600 -0.127 0.000 1.164 41 K CA 0.254 56.418 56.287 -0.206 0.000 1.153 41 K CB -0.297 32.044 32.500 -0.265 0.000 1.045 41 K HN 0.902 nan 8.250 nan 0.000 0.460 42 N N -0.455 118.206 118.700 -0.064 0.000 2.887 42 N HA -0.229 4.512 4.740 0.000 0.000 0.219 42 N C 1.044 176.534 175.510 -0.034 0.000 0.855 42 N CA 0.966 53.995 53.050 -0.035 0.000 1.164 42 N CB -0.891 37.578 38.487 -0.030 0.000 0.969 42 N HN 0.464 nan 8.380 nan 0.000 0.610 43 G N 0.406 109.178 108.800 -0.047 0.000 3.210 43 G HA2 0.075 4.036 3.960 0.000 0.000 0.220 43 G HA3 0.075 4.036 3.960 0.000 0.000 0.220 43 G C 0.363 175.244 174.900 -0.032 0.000 1.200 43 G CA 1.116 46.194 45.100 -0.037 0.000 0.834 43 G HN 0.702 nan 8.290 nan 0.000 0.524 44 E N -1.683 118.498 120.200 -0.031 0.000 3.673 44 E HA -0.224 4.127 4.350 0.000 0.000 0.309 44 E C 0.659 177.241 176.600 -0.030 0.000 0.819 44 E CA 0.749 57.131 56.400 -0.029 0.000 1.111 44 E CB -0.556 29.129 29.700 -0.026 0.000 1.561 44 E HN 0.511 nan 8.360 nan 0.000 0.450 45 R N -0.591 119.892 120.500 -0.029 0.000 2.892 45 R HA 0.786 5.126 4.340 0.000 0.000 0.265 45 R C -0.624 175.667 176.300 -0.015 0.000 1.025 45 R CA -0.524 55.562 56.100 -0.023 0.000 0.982 45 R CB 1.445 31.734 30.300 -0.019 0.000 1.185 45 R HN 0.130 nan 8.270 nan 0.000 0.484 46 I N 1.656 122.221 120.570 -0.008 0.000 2.344 46 I HA -0.029 4.142 4.170 0.000 0.000 0.239 46 I C -0.934 175.185 176.117 0.003 0.000 1.625 46 I CA 0.039 61.343 61.300 0.007 0.000 1.046 46 I CB 0.258 38.268 38.000 0.017 0.000 1.650 46 I HN 0.498 nan 8.210 nan 0.000 0.414 47 E N 3.299 123.500 120.200 0.002 0.000 2.435 47 E HA 0.321 4.671 4.350 0.000 0.000 0.254 47 E C 0.348 176.950 176.600 0.003 0.000 1.289 47 E CA 0.322 56.723 56.400 0.003 0.000 0.983 47 E CB 0.467 30.168 29.700 0.001 0.000 1.010 47 E HN 0.156 nan 8.360 nan 0.000 0.509 48 K N -1.407 118.993 120.400 0.001 0.000 3.035 48 K HA -0.160 4.160 4.320 0.000 0.000 0.262 48 K C -0.630 175.959 176.600 -0.019 0.000 1.024 48 K CA 0.678 56.961 56.287 -0.007 0.000 0.748 48 K CB -2.458 30.039 32.500 -0.004 0.000 1.247 48 K HN 0.293 nan 8.250 nan 0.000 0.482 49 V N 1.345 121.253 119.914 -0.011 0.000 2.406 49 V HA 0.182 4.302 4.120 0.000 0.000 0.272 49 V C 0.679 176.734 176.094 -0.065 0.000 1.043 49 V CA -0.375 61.912 62.300 -0.022 0.000 0.915 49 V CB 1.064 32.907 31.823 0.033 0.000 0.988 49 V HN 0.181 nan 8.190 nan 0.000 0.466 50 E N 5.232 125.251 120.200 -0.301 0.000 2.330 50 E HA 0.562 4.912 4.350 0.000 0.000 0.256 50 E C -0.920 175.301 176.600 -0.632 0.000 1.146 50 E CA -0.299 55.779 56.400 -0.536 0.000 0.945 50 E CB 1.620 30.855 29.700 -0.774 0.000 1.182 50 E HN 1.107 nan 8.360 nan 0.000 0.480 51 H N -3.426 115.273 119.070 -0.618 0.000 3.024 51 H HA 0.336 4.892 4.556 0.001 0.000 0.324 51 H C -1.164 174.045 175.328 -0.198 0.000 1.347 51 H CA -0.784 54.954 56.048 -0.517 0.000 1.182 51 H CB 0.250 29.387 29.762 -1.041 0.000 1.889 51 H HN 0.397 nan 8.280 nan 0.000 0.528 52 S N 0.929 116.673 115.700 0.074 0.000 2.632 52 S HA 0.271 4.742 4.470 0.000 0.000 0.271 52 S C -0.339 174.336 174.600 0.124 0.000 1.260 52 S CA -0.875 57.370 58.200 0.075 0.000 1.010 52 S CB 0.859 64.135 63.200 0.127 0.000 0.965 52 S HN 0.647 nan 8.310 nan 0.000 0.534 53 D N 0.842 121.272 120.400 0.050 0.000 2.382 53 D HA 0.120 4.761 4.640 0.000 0.000 0.240 53 D C 0.244 176.561 176.300 0.028 0.000 1.146 53 D CA -0.248 53.788 54.000 0.061 0.000 0.897 53 D CB 0.413 41.225 40.800 0.019 0.000 1.197 53 D HN 0.505 nan 8.370 nan 0.000 0.432 54 L N 1.851 123.097 121.223 0.038 0.000 2.525 54 L HA 0.068 4.408 4.340 0.000 0.000 0.278 54 L C 0.247 177.124 176.870 0.011 0.000 1.218 54 L CA 0.779 55.633 54.840 0.024 0.000 0.878 54 L CB 0.177 42.258 42.059 0.036 0.000 1.127 54 L HN 0.512 nan 8.230 nan 0.000 0.492 55 S N 3.601 119.255 115.700 -0.077 0.000 2.880 55 S HA 0.880 5.351 4.470 0.000 0.000 0.308 55 S C -0.810 173.751 174.600 -0.064 0.000 1.195 55 S CA -0.505 57.599 58.200 -0.159 0.000 0.866 55 S CB 1.483 64.454 63.200 -0.382 0.000 1.254 55 S HN 0.856 nan 8.310 nan 0.000 0.571 56 F N -1.103 118.780 119.950 -0.112 0.000 2.641 56 F HA 0.868 5.396 4.527 0.001 0.000 0.308 56 F C -0.635 175.234 175.800 0.114 0.000 1.105 56 F CA -0.867 57.074 58.000 -0.098 0.000 0.964 56 F CB 1.040 39.699 39.000 -0.569 0.000 1.294 56 F HN 0.582 nan 8.300 nan 0.000 0.442 57 S N 1.476 117.401 115.700 0.375 0.000 2.686 57 S HA 0.299 4.769 4.470 0.000 0.000 0.270 57 S C 0.903 175.492 174.600 -0.017 0.000 1.194 57 S CA -0.794 57.474 58.200 0.113 0.000 0.990 57 S CB 1.182 64.349 63.200 -0.054 0.000 1.029 57 S HN 0.747 nan 8.310 nan 0.000 0.560 58 K N 1.271 121.581 120.400 -0.151 0.000 2.362 58 K HA -0.137 4.183 4.320 0.000 0.000 0.202 58 K C 0.785 177.091 176.600 -0.489 0.000 1.045 58 K CA 1.457 57.564 56.287 -0.300 0.000 0.936 58 K CB -0.155 32.218 32.500 -0.211 0.000 0.747 58 K HN 0.558 nan 8.250 nan 0.000 0.467 59 D N -1.541 118.665 120.400 -0.324 0.000 2.463 59 D HA -0.058 4.583 4.640 0.000 0.000 0.224 59 D C -0.480 175.733 176.300 -0.146 0.000 1.174 59 D CA -0.451 53.385 54.000 -0.273 0.000 0.829 59 D CB -0.472 40.275 40.800 -0.089 0.000 0.993 59 D HN 0.359 nan 8.370 nan 0.000 0.497 60 W N 0.509 121.767 121.300 -0.070 0.000 2.589 60 W HA -0.276 4.384 4.660 -0.000 0.000 0.272 60 W C 0.290 176.636 176.519 -0.287 0.000 1.060 60 W CA 0.468 57.636 57.345 -0.295 0.000 0.533 60 W CB -2.487 26.770 29.460 -0.339 0.000 2.084 60 W HN 0.247 nan 8.180 nan 0.000 1.371 61 S N 0.385 116.102 115.700 0.030 0.000 2.499 61 S HA 0.675 5.146 4.470 0.000 0.000 0.279 61 S C -0.074 174.479 174.600 -0.078 0.000 1.219 61 S CA -0.949 57.264 58.200 0.023 0.000 1.062 61 S CB 0.910 64.142 63.200 0.053 0.000 0.978 61 S HN 0.067 nan 8.310 nan 0.000 0.489 62 F N 2.107 121.938 119.950 -0.199 0.000 2.435 62 F HA 0.482 5.009 4.527 0.000 0.000 0.316 62 F C 0.350 175.956 175.800 -0.324 0.000 1.220 62 F CA -0.040 57.759 58.000 -0.336 0.000 1.241 62 F CB 0.463 39.084 39.000 -0.633 0.000 1.234 62 F HN 0.796 nan 8.300 nan 0.000 0.569 63 Y N 0.717 121.021 120.300 0.007 0.000 2.521 63 Y HA 0.653 5.203 4.550 0.001 0.000 0.326 63 Y C -1.815 174.192 175.900 0.179 0.000 1.176 63 Y CA -1.977 56.165 58.100 0.070 0.000 1.079 63 Y CB 0.762 39.205 38.460 -0.029 0.000 1.341 63 Y HN 0.717 nan 8.280 nan 0.000 0.456 64 L N 2.733 124.109 121.223 0.255 0.000 2.999 64 L HA 0.843 5.183 4.340 0.000 0.000 0.274 64 L C -2.289 174.776 176.870 0.325 0.000 1.044 64 L CA -1.338 53.634 54.840 0.219 0.000 0.943 64 L CB 2.535 44.646 42.059 0.087 0.000 1.522 64 L HN 1.040 nan 8.230 nan 0.000 0.400 65 L N 0.624 122.020 121.223 0.288 0.000 2.408 65 L HA 0.651 4.991 4.340 0.000 0.000 0.268 65 L C -1.760 175.236 176.870 0.210 0.000 0.986 65 L CA -0.287 54.782 54.840 0.381 0.000 0.820 65 L CB 2.150 44.490 42.059 0.469 0.000 1.303 65 L HN 0.702 nan 8.230 nan 0.000 0.411 66 Y N 3.602 124.030 120.300 0.213 0.000 2.496 66 Y HA 0.699 5.249 4.550 0.000 0.000 0.331 66 Y C -0.633 175.354 175.900 0.146 0.000 1.140 66 Y CA -0.223 57.941 58.100 0.106 0.000 1.166 66 Y CB 1.918 40.388 38.460 0.018 0.000 1.249 66 Y HN 0.619 nan 8.280 nan 0.000 0.479 67 Y N -1.831 118.574 120.300 0.176 0.000 2.677 67 Y HA 0.740 5.290 4.550 0.000 0.000 0.334 67 Y C -1.105 174.827 175.900 0.053 0.000 1.196 67 Y CA -1.190 56.954 58.100 0.073 0.000 1.059 67 Y CB 1.584 40.113 38.460 0.114 0.000 1.315 67 Y HN 0.584 nan 8.280 nan 0.000 0.455 68 T N -0.065 114.597 114.554 0.179 0.000 2.792 68 T HA 0.374 4.724 4.350 0.000 0.000 0.303 68 T C -1.895 172.687 174.700 -0.196 0.000 1.310 68 T CA -0.860 61.256 62.100 0.026 0.000 1.007 68 T CB 1.620 70.464 68.868 -0.039 0.000 1.335 68 T HN 0.747 nan 8.240 nan 0.000 0.504 69 E N 2.590 122.565 120.200 -0.375 0.000 1.998 69 E HA 0.356 4.706 4.350 0.000 0.000 0.257 69 E C -0.432 176.034 176.600 -0.224 0.000 1.038 69 E CA -0.442 55.535 56.400 -0.705 0.000 0.869 69 E CB 0.015 29.291 29.700 -0.708 0.000 1.135 69 E HN 0.487 nan 8.360 nan 0.000 0.430 70 F N -0.423 119.277 119.950 -0.418 0.000 2.450 70 F HA 0.680 5.208 4.527 0.001 0.000 0.328 70 F C -0.215 175.424 175.800 -0.269 0.000 1.068 70 F CA -0.858 56.952 58.000 -0.317 0.000 1.007 70 F CB 1.411 40.074 39.000 -0.562 0.000 1.251 70 F HN -0.152 nan 8.300 nan 0.000 0.492 71 T N 2.618 116.877 114.554 -0.493 0.000 2.841 71 T HA 0.500 4.850 4.350 0.000 0.000 0.285 71 T C -2.740 171.713 174.700 -0.411 0.000 0.991 71 T CA -1.129 60.628 62.100 -0.572 0.000 0.966 71 T CB 1.796 70.523 68.868 -0.235 0.000 0.962 71 T HN 0.417 nan 8.240 nan 0.000 0.438 72 P HA 0.829 nan 4.420 nan 0.000 0.289 72 P C -1.010 176.325 177.300 0.058 0.000 1.300 72 P CA -0.590 62.479 63.100 -0.053 0.000 0.828 72 P CB 1.202 32.853 31.700 -0.082 0.000 1.235 73 T N -4.097 110.554 114.554 0.162 0.000 2.843 73 T HA 0.167 4.517 4.350 0.000 0.000 0.337 73 T C 0.460 175.246 174.700 0.144 0.000 1.754 73 T CA -0.628 61.543 62.100 0.118 0.000 1.052 73 T CB 0.407 69.318 68.868 0.071 0.000 1.588 73 T HN 0.130 nan 8.240 nan 0.000 0.493 74 E N 0.614 120.877 120.200 0.106 0.000 2.171 74 E HA -0.153 4.198 4.350 0.000 0.000 0.197 74 E C 1.741 178.393 176.600 0.087 0.000 0.997 74 E CA 1.760 58.217 56.400 0.095 0.000 0.810 74 E CB -0.270 29.467 29.700 0.063 0.000 0.738 74 E HN 0.667 nan 8.360 nan 0.000 0.467 75 K N 0.518 120.961 120.400 0.071 0.000 2.097 75 K HA -0.048 4.272 4.320 0.000 0.000 0.206 75 K C 0.186 176.819 176.600 0.055 0.000 1.049 75 K CA 0.853 57.170 56.287 0.051 0.000 0.933 75 K CB -0.049 32.471 32.500 0.035 0.000 0.717 75 K HN 0.106 nan 8.250 nan 0.000 0.442 76 D N 1.783 122.238 120.400 0.091 0.000 2.304 76 D HA 0.061 4.701 4.640 0.000 0.000 0.250 76 D C -0.655 175.728 176.300 0.139 0.000 1.107 76 D CA 0.222 54.267 54.000 0.076 0.000 0.885 76 D CB 1.226 42.121 40.800 0.160 0.000 1.192 76 D HN 0.084 nan 8.370 nan 0.000 0.436 77 E N 2.686 122.893 120.200 0.013 0.000 2.873 77 E HA 0.104 4.454 4.350 0.000 0.000 0.232 77 E C -0.874 175.756 176.600 0.050 0.000 1.123 77 E CA -0.512 55.949 56.400 0.101 0.000 0.809 77 E CB 0.248 29.980 29.700 0.054 0.000 1.366 77 E HN 0.348 nan 8.360 nan 0.000 0.400 78 Y N 0.934 121.367 120.300 0.222 0.000 2.299 78 Y HA 0.534 5.084 4.550 0.000 0.000 0.335 78 Y C 0.756 176.745 175.900 0.149 0.000 1.287 78 Y CA 0.270 58.446 58.100 0.126 0.000 1.424 78 Y CB 1.356 39.815 38.460 -0.002 0.000 1.326 78 Y HN 0.484 nan 8.280 nan 0.000 0.567 79 A N 0.054 123.007 122.820 0.221 0.000 2.544 79 A HA 0.518 4.838 4.320 0.000 0.000 0.291 79 A C -1.981 175.648 177.584 0.075 0.000 1.055 79 A CA -0.790 51.343 52.037 0.159 0.000 0.651 79 A CB 0.679 19.751 19.000 0.120 0.000 1.296 79 A HN 0.815 nan 8.150 nan 0.000 0.431 80 c N 0.966 119.602 118.600 0.059 0.000 2.340 80 c HA 0.826 5.396 4.570 0.000 0.000 0.323 80 c C 0.054 174.134 174.090 -0.017 0.000 1.260 80 c CA -0.450 55.882 56.329 0.006 0.000 1.464 80 c CB 0.165 42.687 42.510 0.021 0.000 2.156 80 c HN 0.953 nan 8.230 nan 0.000 0.476 81 R N 4.708 125.174 120.500 -0.057 0.000 2.294 81 R HA 0.758 5.099 4.340 0.000 0.000 0.319 81 R C -1.693 174.540 176.300 -0.113 0.000 0.984 81 R CA -0.303 55.757 56.100 -0.067 0.000 0.861 81 R CB 1.152 31.414 30.300 -0.062 0.000 1.104 81 R HN 0.633 nan 8.270 nan 0.000 0.451 82 V N 4.939 124.796 119.914 -0.096 0.000 2.447 82 V HA 0.245 4.365 4.120 0.000 0.000 0.292 82 V C -0.677 175.362 176.094 -0.092 0.000 1.021 82 V CA -0.967 61.256 62.300 -0.128 0.000 0.850 82 V CB 1.349 33.091 31.823 -0.134 0.000 1.005 82 V HN 0.808 nan 8.190 nan 0.000 0.426 83 N N 3.127 121.773 118.700 -0.090 0.000 2.477 83 N HA 0.600 5.340 4.740 0.000 0.000 0.284 83 N C -0.767 174.742 175.510 -0.003 0.000 1.182 83 N CA -0.240 52.783 53.050 -0.046 0.000 0.949 83 N CB 1.233 39.689 38.487 -0.052 0.000 1.204 83 N HN 0.853 nan 8.380 nan 0.000 0.526 84 H N 0.384 119.390 119.070 -0.106 0.000 2.935 84 H HA 0.106 4.662 4.556 0.000 0.000 0.297 84 H C -0.479 174.819 175.328 -0.049 0.000 1.423 84 H CA -0.502 55.483 56.048 -0.104 0.000 1.161 84 H CB 0.683 30.357 29.762 -0.146 0.000 1.841 84 H HN 0.293 nan 8.280 nan 0.000 0.506 85 V N 1.618 121.175 119.914 -0.596 0.000 2.667 85 V HA -0.098 4.022 4.120 0.000 0.000 0.252 85 V C 1.700 177.788 176.094 -0.009 0.000 1.065 85 V CA 2.657 64.795 62.300 -0.271 0.000 1.083 85 V CB -0.310 31.316 31.823 -0.328 0.000 0.692 85 V HN 0.762 nan 8.190 nan 0.000 0.468 86 T N 0.564 115.260 114.554 0.236 0.000 3.206 86 T HA 0.304 4.654 4.350 0.000 0.000 0.253 86 T C 0.148 174.932 174.700 0.142 0.000 1.042 86 T CA -0.262 61.967 62.100 0.215 0.000 0.931 86 T CB -0.634 68.402 68.868 0.280 0.000 1.029 86 T HN 0.333 nan 8.240 nan 0.000 0.564 87 L N 1.206 122.494 121.223 0.107 0.000 2.333 87 L HA 0.430 4.770 4.340 0.000 0.000 0.280 87 L C 1.430 178.318 176.870 0.030 0.000 1.004 87 L CA -0.791 54.084 54.840 0.058 0.000 0.820 87 L CB 1.952 44.040 42.059 0.048 0.000 1.247 87 L HN 0.012 nan 8.230 nan 0.000 0.416 88 S N 1.801 117.515 115.700 0.023 0.000 2.440 88 S HA -0.136 4.334 4.470 0.000 0.000 0.238 88 S C 0.331 174.935 174.600 0.006 0.000 1.010 88 S CA 0.874 59.082 58.200 0.013 0.000 0.972 88 S CB -0.334 62.874 63.200 0.013 0.000 0.774 88 S HN 0.794 nan 8.310 nan 0.000 0.501 89 Q N -1.745 118.058 119.800 0.006 0.000 2.848 89 Q HA 0.369 4.709 4.340 0.000 0.000 0.288 89 Q C -3.660 172.338 176.000 -0.004 0.000 0.907 89 Q CA -2.077 53.724 55.803 -0.002 0.000 0.792 89 Q CB 0.296 29.032 28.738 -0.003 0.000 1.534 89 Q HN -0.146 nan 8.270 nan 0.000 0.419 90 P HA 0.055 nan 4.420 nan 0.000 0.265 90 P C -1.136 176.155 177.300 -0.015 0.000 1.193 90 P CA 0.054 63.142 63.100 -0.020 0.000 0.765 90 P CB 0.408 32.090 31.700 -0.030 0.000 0.823 91 K N 4.061 124.450 120.400 -0.018 0.000 2.185 91 K HA 0.476 4.796 4.320 0.000 0.000 0.269 91 K C 0.296 176.889 176.600 -0.011 0.000 0.987 91 K CA -0.550 55.731 56.287 -0.010 0.000 0.865 91 K CB 0.847 33.343 32.500 -0.007 0.000 1.090 91 K HN 0.490 nan 8.250 nan 0.000 0.450 92 I N -0.699 119.872 120.570 0.002 0.000 2.562 92 I HA 0.673 4.843 4.170 0.000 0.000 0.301 92 I C -0.149 175.985 176.117 0.030 0.000 1.003 92 I CA -1.405 59.901 61.300 0.010 0.000 1.127 92 I CB 2.001 40.007 38.000 0.009 0.000 1.304 92 I HN 0.184 nan 8.210 nan 0.000 0.446 93 V N 1.439 121.382 119.914 0.049 0.000 2.612 93 V HA 0.561 4.682 4.120 0.000 0.000 0.301 93 V C -0.475 175.685 176.094 0.110 0.000 1.059 93 V CA -0.819 61.525 62.300 0.074 0.000 0.886 93 V CB 1.216 33.090 31.823 0.084 0.000 1.007 93 V HN 0.791 nan 8.190 nan 0.000 0.426 94 K N 3.301 123.768 120.400 0.111 0.000 2.237 94 K HA 0.408 4.728 4.320 0.000 0.000 0.270 94 K C -0.860 175.869 176.600 0.216 0.000 1.015 94 K CA -0.258 56.122 56.287 0.155 0.000 0.949 94 K CB 0.900 33.466 32.500 0.110 0.000 0.976 94 K HN 0.883 nan 8.250 nan 0.000 0.472 95 W N 4.904 126.263 121.300 0.098 0.000 2.358 95 W HA 0.173 4.833 4.660 0.001 0.000 0.307 95 W C -0.431 176.161 176.519 0.121 0.000 1.203 95 W CA -0.461 56.952 57.345 0.114 0.000 1.279 95 W CB 0.453 29.987 29.460 0.123 0.000 1.264 95 W HN 0.478 nan 8.180 nan 0.000 0.474 96 D N 4.181 124.255 120.400 -0.543 0.000 2.225 96 D HA 0.182 4.823 4.640 0.000 0.000 0.249 96 D C 1.236 176.826 176.300 -1.184 0.000 1.052 96 D CA -0.318 53.303 54.000 -0.632 0.000 0.909 96 D CB 1.369 41.997 40.800 -0.287 0.000 1.186 96 D HN 0.597 nan 8.370 nan 0.000 0.431 97 R N 1.506 121.461 120.500 -0.909 0.000 2.285 97 R HA -0.007 4.334 4.340 0.000 0.000 0.213 97 R C -0.110 176.003 176.300 -0.310 0.000 1.068 97 R CA 0.461 56.130 56.100 -0.719 0.000 1.004 97 R CB 0.032 30.142 30.300 -0.316 0.000 0.873 97 R HN 0.399 nan 8.270 nan 0.000 0.467 98 D N -0.960 119.278 120.400 -0.271 0.000 2.616 98 D HA 0.400 5.040 4.640 0.000 0.000 0.260 98 D C 0.538 176.775 176.300 -0.104 0.000 1.158 98 D CA -0.561 53.366 54.000 -0.122 0.000 1.085 98 D CB 0.666 41.416 40.800 -0.083 0.000 1.222 98 D HN -0.224 nan 8.370 nan 0.000 0.626 99 M N 0.000 119.576 119.600 -0.040 0.000 2.572 99 M HA 0.000 4.480 4.480 0.000 0.000 0.227 99 M CA 0.000 55.292 55.300 -0.013 0.000 0.988 99 M CB 0.000 32.588 32.600 -0.020 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411