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 1pw3_1_A DATA FIRST_RESID 1 DATA SEQUENCE NFMLNQPHSX VSESPGKTVT IScTRSNIDS NYVQWYQQRP GSAPITVIYE DATA SEQUENCE DNQRPSGVPD RFAGSSSSNS ASLTISGLKT EDEADYYcQS YDARNVVFGG DATA SEQUENCE GTRLTVLG 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 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.460 175.510 -0.084 0.000 1.280 1 N CA 0.000 52.990 53.050 -0.100 0.000 0.885 1 N CB 0.000 38.391 38.487 -0.159 0.000 1.341 2 F N 2.095 122.047 119.950 0.004 0.000 2.490 2 F HA 0.480 5.007 4.527 -0.000 0.000 0.336 2 F C 0.003 175.804 175.800 0.002 0.000 1.178 2 F CA -0.272 57.729 58.000 0.002 0.000 1.301 2 F CB 0.326 39.324 39.000 -0.002 0.000 1.175 2 F HN 0.216 nan 8.300 nan 0.000 0.593 3 M N 2.352 122.113 119.600 0.268 0.000 2.598 3 M HA 0.538 5.017 4.480 -0.000 0.000 0.317 3 M C -1.093 175.383 176.300 0.293 0.000 1.201 3 M CA -0.678 54.730 55.300 0.180 0.000 0.971 3 M CB 2.071 34.737 32.600 0.109 0.000 1.657 3 M HN 0.551 nan 8.290 nan 0.000 0.470 4 L N 1.863 123.208 121.223 0.204 0.000 2.325 4 L HA 0.469 4.809 4.340 -0.000 0.000 0.281 4 L C -0.476 176.465 176.870 0.117 0.000 1.004 4 L CA -0.477 54.458 54.840 0.158 0.000 0.823 4 L CB 1.302 43.442 42.059 0.134 0.000 1.236 4 L HN 0.680 nan 8.230 nan 0.000 0.415 5 N N 4.116 122.875 118.700 0.098 0.000 2.417 5 N HA 0.378 5.118 4.740 -0.000 0.000 0.274 5 N C -1.467 174.099 175.510 0.094 0.000 0.987 5 N CA -0.402 52.704 53.050 0.092 0.000 0.912 5 N CB 1.650 40.184 38.487 0.078 0.000 1.177 5 N HN 0.711 nan 8.380 nan 0.000 0.490 6 Q N 2.398 122.259 119.800 0.103 0.000 2.451 6 Q HA 0.630 4.970 4.340 -0.000 0.000 0.281 6 Q C -2.755 173.286 176.000 0.067 0.000 1.099 6 Q CA -1.902 53.965 55.803 0.107 0.000 0.806 6 Q CB 1.852 30.685 28.738 0.159 0.000 1.419 6 Q HN 0.371 nan 8.270 nan 0.000 0.427 7 P HA -0.042 nan 4.420 nan 0.000 0.269 7 P C -0.019 177.240 177.300 -0.069 0.000 1.215 7 P CA 0.051 63.098 63.100 -0.088 0.000 0.780 7 P CB 0.522 32.159 31.700 -0.105 0.000 0.898 8 H N -0.791 118.301 119.070 0.037 0.000 2.502 8 H HA 0.149 4.705 4.556 -0.000 0.000 0.283 8 H C -0.016 175.327 175.328 0.025 0.000 1.015 8 H CA 0.089 56.154 56.048 0.028 0.000 1.298 8 H CB 0.115 29.893 29.762 0.027 0.000 1.411 8 H HN 0.272 nan 8.280 nan 0.000 0.556 12 S N 0.977 116.671 115.700 -0.010 0.000 2.569 12 S HA 0.992 5.462 4.470 -0.000 0.000 0.280 12 S C -0.934 173.654 174.600 -0.020 0.000 1.111 12 S CA -0.310 57.887 58.200 -0.005 0.000 0.887 12 S CB 2.643 65.846 63.200 0.005 0.000 1.095 12 S HN 1.865 nan 8.310 nan 0.000 0.476 13 E N -0.034 120.154 120.200 -0.020 0.000 2.409 13 E HA 0.582 4.932 4.350 -0.000 0.000 0.280 13 E C -1.435 175.152 176.600 -0.023 0.000 1.079 13 E CA -0.396 55.986 56.400 -0.030 0.000 0.840 13 E CB 1.923 31.592 29.700 -0.051 0.000 1.309 13 E HN 0.677 nan 8.360 nan 0.000 0.447 14 S N 2.038 117.722 115.700 -0.025 0.000 2.646 14 S HA 0.573 5.043 4.470 -0.000 0.000 0.276 14 S C -2.423 172.162 174.600 -0.026 0.000 1.222 14 S CA -1.118 57.070 58.200 -0.020 0.000 1.014 14 S CB 0.904 64.093 63.200 -0.018 0.000 0.991 14 S HN 0.391 nan 8.310 nan 0.000 0.533 15 P HA 0.131 nan 4.420 nan 0.000 0.266 15 P C 0.820 178.102 177.300 -0.031 0.000 1.195 15 P CA 0.821 63.907 63.100 -0.023 0.000 0.768 15 P CB 0.096 31.789 31.700 -0.012 0.000 0.838 16 G N 1.151 109.926 108.800 -0.041 0.000 2.225 16 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.254 16 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.254 16 G C 0.336 175.202 174.900 -0.057 0.000 0.988 16 G CA 0.039 45.111 45.100 -0.046 0.000 0.625 16 G HN 0.534 nan 8.290 nan 0.000 0.527 17 K N 0.381 120.744 120.400 -0.061 0.000 2.209 17 K HA 0.690 5.010 4.320 -0.000 0.000 0.238 17 K C 0.044 176.586 176.600 -0.097 0.000 1.028 17 K CA -0.091 56.154 56.287 -0.069 0.000 0.935 17 K CB 0.444 32.910 32.500 -0.057 0.000 1.162 17 K HN 0.120 nan 8.250 nan 0.000 0.485 18 T N 0.326 114.820 114.554 -0.100 0.000 2.829 18 T HA 0.402 4.752 4.350 -0.000 0.000 0.280 18 T C -0.852 173.770 174.700 -0.129 0.000 0.999 18 T CA -0.626 61.396 62.100 -0.129 0.000 0.983 18 T CB 1.697 70.495 68.868 -0.116 0.000 0.968 18 T HN 0.248 nan 8.240 nan 0.000 0.446 19 V N 2.594 122.408 119.914 -0.168 0.000 2.914 19 V HA 0.782 4.902 4.120 -0.000 0.000 0.314 19 V C -0.818 175.160 176.094 -0.194 0.000 1.084 19 V CA -0.324 61.879 62.300 -0.161 0.000 0.963 19 V CB 2.539 34.265 31.823 -0.162 0.000 1.025 19 V HN 0.983 nan 8.190 nan 0.000 0.432 20 T N 6.674 121.130 114.554 -0.162 0.000 2.824 20 T HA 0.628 4.978 4.350 -0.000 0.000 0.282 20 T C -0.657 173.949 174.700 -0.157 0.000 0.993 20 T CA -0.089 61.906 62.100 -0.175 0.000 0.967 20 T CB 1.125 69.919 68.868 -0.123 0.000 0.960 20 T HN 0.495 nan 8.240 nan 0.000 0.441 21 I N 3.211 123.654 120.570 -0.211 0.000 2.389 21 I HA 0.390 4.560 4.170 -0.000 0.000 0.288 21 I C 0.549 176.665 176.117 -0.002 0.000 0.999 21 I CA -0.612 60.616 61.300 -0.121 0.000 1.129 21 I CB 1.672 39.564 38.000 -0.180 0.000 1.288 21 I HN 0.661 nan 8.210 nan 0.000 0.444 22 S N 4.746 120.516 115.700 0.117 0.000 2.690 22 S HA 0.641 5.111 4.470 -0.000 0.000 0.291 22 S C -0.603 174.180 174.600 0.305 0.000 1.138 22 S CA -0.688 57.633 58.200 0.201 0.000 1.013 22 S CB 2.025 65.284 63.200 0.099 0.000 1.053 22 S HN 0.752 nan 8.310 nan 0.000 0.539 23 c N 2.661 121.427 118.600 0.277 0.000 2.679 23 c HA 0.637 5.207 4.570 -0.000 0.000 0.354 23 c C -0.427 173.719 174.090 0.093 0.000 1.067 23 c CA -0.156 56.275 56.329 0.170 0.000 1.317 23 c CB -0.234 42.316 42.510 0.065 0.000 1.843 23 c HN 0.964 nan 8.230 nan 0.000 0.459 24 T N 5.280 119.876 114.554 0.071 0.000 2.767 24 T HA 0.395 4.744 4.350 -0.000 0.000 0.284 24 T C -0.069 174.650 174.700 0.030 0.000 0.973 24 T CA -0.164 61.961 62.100 0.042 0.000 0.996 24 T CB 0.785 69.678 68.868 0.042 0.000 0.927 24 T HN 0.781 nan 8.240 nan 0.000 0.456 25 R N 2.293 122.782 120.500 -0.018 0.000 2.340 25 R HA 0.215 4.554 4.340 -0.000 0.000 0.300 25 R C 1.377 177.669 176.300 -0.013 0.000 1.069 25 R CA -0.225 55.840 56.100 -0.057 0.000 0.984 25 R CB 0.404 30.549 30.300 -0.257 0.000 1.003 25 R HN 0.727 nan 8.270 nan 0.000 0.459 26 S N 2.744 118.484 115.700 0.068 0.000 2.660 26 S HA -0.052 4.417 4.470 -0.000 0.000 0.228 26 S C 0.559 175.191 174.600 0.053 0.000 0.966 26 S CA -0.249 57.996 58.200 0.075 0.000 0.940 26 S CB -0.270 62.999 63.200 0.115 0.000 0.773 26 S HN 0.599 nan 8.310 nan 0.000 0.535 27 N N 1.448 120.072 118.700 -0.127 0.000 2.488 27 N HA 0.158 4.898 4.740 -0.000 0.000 0.274 27 N C 0.851 176.251 175.510 -0.183 0.000 1.111 27 N CA -0.250 52.724 53.050 -0.125 0.000 0.974 27 N CB 0.908 39.343 38.487 -0.086 0.000 1.089 27 N HN 0.223 nan 8.380 nan 0.000 0.465 28 I N 3.215 123.684 120.570 -0.167 0.000 2.315 28 I HA -0.290 3.880 4.170 -0.000 0.000 0.251 28 I C 1.254 177.291 176.117 -0.134 0.000 1.125 28 I CA 1.708 62.905 61.300 -0.172 0.000 1.392 28 I CB -0.088 37.852 38.000 -0.100 0.000 1.065 28 I HN 0.644 nan 8.210 nan 0.000 0.424 29 D N -1.514 118.823 120.400 -0.106 0.000 2.340 29 D HA -0.007 4.633 4.640 -0.000 0.000 0.220 29 D C 1.728 177.949 176.300 -0.132 0.000 1.039 29 D CA 0.505 54.447 54.000 -0.098 0.000 0.866 29 D CB -0.415 40.345 40.800 -0.066 0.000 0.913 29 D HN 0.210 nan 8.370 nan 0.000 0.523 30 S N -0.618 115.001 115.700 -0.136 0.000 2.461 30 S HA 0.046 4.516 4.470 -0.000 0.000 0.228 30 S C 0.078 174.598 174.600 -0.133 0.000 1.005 30 S CA 0.200 58.326 58.200 -0.123 0.000 0.942 30 S CB -0.262 62.879 63.200 -0.099 0.000 0.776 30 S HN 0.382 nan 8.310 nan 0.000 0.514 31 N N -0.776 117.845 118.700 -0.132 0.000 2.277 31 N HA 0.391 5.131 4.740 -0.000 0.000 0.286 31 N C -1.656 173.833 175.510 -0.036 0.000 1.140 31 N CA -0.668 52.344 53.050 -0.063 0.000 0.799 31 N CB 0.792 39.349 38.487 0.116 0.000 1.596 31 N HN -0.048 nan 8.380 nan 0.000 0.473 32 Y N 0.312 120.689 120.300 0.129 0.000 2.497 32 Y HA 0.195 4.745 4.550 -0.001 0.000 0.334 32 Y C 0.351 176.303 175.900 0.087 0.000 1.199 32 Y CA -0.268 57.902 58.100 0.116 0.000 1.425 32 Y CB 0.479 39.034 38.460 0.159 0.000 1.291 32 Y HN 0.135 nan 8.280 nan 0.000 0.562 33 V N 4.479 124.525 119.914 0.219 0.000 2.435 33 V HA 0.370 4.489 4.120 -0.000 0.000 0.290 33 V C -0.458 175.635 176.094 -0.002 0.000 1.030 33 V CA -0.893 61.421 62.300 0.023 0.000 0.881 33 V CB 1.467 33.267 31.823 -0.040 0.000 0.983 33 V HN 0.603 nan 8.190 nan 0.000 0.445 34 Q N 2.591 122.308 119.800 -0.139 0.000 2.306 34 Q HA 0.582 4.922 4.340 -0.000 0.000 0.265 34 Q C -1.455 174.354 176.000 -0.318 0.000 1.022 34 Q CA -0.211 55.497 55.803 -0.159 0.000 0.853 34 Q CB 2.248 30.855 28.738 -0.218 0.000 1.327 34 Q HN 0.694 nan 8.270 nan 0.000 0.449 35 W N 1.681 122.888 121.300 -0.157 0.000 2.587 35 W HA 0.538 5.198 4.660 -0.000 0.000 0.324 35 W C -1.009 175.417 176.519 -0.154 0.000 1.040 35 W CA -0.402 56.937 57.345 -0.010 0.000 1.222 35 W CB 1.067 30.587 29.460 0.100 0.000 1.381 35 W HN 0.515 nan 8.180 nan 0.000 0.483 36 Y N 1.553 122.147 120.300 0.490 0.000 2.377 36 Y HA 0.340 4.890 4.550 -0.000 0.000 0.339 36 Y C 0.192 176.273 175.900 0.302 0.000 1.011 36 Y CA -1.215 57.094 58.100 0.349 0.000 1.093 36 Y CB 1.771 40.420 38.460 0.316 0.000 1.201 36 Y HN 0.286 nan 8.280 nan 0.000 0.455 37 Q N 3.316 123.261 119.800 0.243 0.000 2.290 37 Q HA 0.338 4.678 4.340 -0.000 0.000 0.259 37 Q C -1.380 174.606 176.000 -0.023 0.000 0.941 37 Q CA -0.751 54.990 55.803 -0.103 0.000 0.912 37 Q CB 1.434 30.080 28.738 -0.153 0.000 1.244 37 Q HN 0.800 nan 8.270 nan 0.000 0.441 38 Q N 4.303 124.058 119.800 -0.075 0.000 2.303 38 Q HA 0.349 4.689 4.340 -0.000 0.000 0.267 38 Q C -1.244 174.739 176.000 -0.028 0.000 1.011 38 Q CA -0.522 55.284 55.803 0.005 0.000 0.740 38 Q CB 1.336 30.134 28.738 0.099 0.000 1.250 38 Q HN 0.637 nan 8.270 nan 0.000 0.458 39 R N 3.098 123.584 120.500 -0.024 0.000 2.528 39 R HA 0.433 4.773 4.340 -0.000 0.000 0.271 39 R C -2.259 174.042 176.300 0.001 0.000 1.056 39 R CA -1.885 54.210 56.100 -0.008 0.000 1.117 39 R CB 0.354 30.654 30.300 -0.000 0.000 1.085 39 R HN 0.471 nan 8.270 nan 0.000 0.530 40 P HA -0.060 nan 4.420 nan 0.000 0.261 40 P C 0.554 177.852 177.300 -0.003 0.000 1.183 40 P CA 0.846 63.948 63.100 0.003 0.000 0.761 40 P CB 0.506 32.210 31.700 0.007 0.000 0.785 41 G N 2.101 110.895 108.800 -0.010 0.000 2.232 41 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.226 41 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.226 41 G C 0.232 175.122 174.900 -0.017 0.000 0.996 41 G CA 0.236 45.328 45.100 -0.013 0.000 0.626 41 G HN 0.874 nan 8.290 nan 0.000 0.509 42 S N 0.274 115.964 115.700 -0.017 0.000 2.651 42 S HA 0.881 5.351 4.470 -0.000 0.000 0.291 42 S C 0.558 175.138 174.600 -0.035 0.000 1.141 42 S CA 0.531 58.720 58.200 -0.018 0.000 1.027 42 S CB 2.142 65.337 63.200 -0.008 0.000 1.043 42 S HN 1.905 nan 8.310 nan 0.000 0.530 43 A N 1.818 124.617 122.820 -0.035 0.000 2.386 43 A HA 0.535 4.855 4.320 -0.000 0.000 0.246 43 A C -2.531 175.028 177.584 -0.042 0.000 1.089 43 A CA -1.377 50.626 52.037 -0.057 0.000 0.790 43 A CB -1.141 17.837 19.000 -0.038 0.000 1.042 43 A HN 0.705 nan 8.150 nan 0.000 0.497 44 P HA 0.130 nan 4.420 nan 0.000 0.265 44 P C -0.802 176.611 177.300 0.188 0.000 1.222 44 P CA 0.359 63.452 63.100 -0.012 0.000 0.767 44 P CB 0.123 31.628 31.700 -0.325 0.000 0.801 45 I N 3.148 123.859 120.570 0.235 0.000 2.336 45 I HA 0.144 4.314 4.170 -0.000 0.000 0.292 45 I C 0.706 176.967 176.117 0.240 0.000 0.991 45 I CA -0.302 61.121 61.300 0.204 0.000 1.227 45 I CB 0.836 38.882 38.000 0.076 0.000 1.366 45 I HN 0.160 nan 8.210 nan 0.000 0.466 46 T N 6.205 120.871 114.554 0.187 0.000 2.829 46 T HA 0.168 4.518 4.350 -0.000 0.000 0.293 46 T C 1.406 176.104 174.700 -0.003 0.000 0.970 46 T CA -0.125 61.966 62.100 -0.015 0.000 1.168 46 T CB 0.795 69.649 68.868 -0.025 0.000 0.911 46 T HN 0.597 nan 8.240 nan 0.000 0.535 47 V N 1.374 121.283 119.914 -0.008 0.000 3.570 47 V HA 0.479 4.599 4.120 -0.000 0.000 0.257 47 V C 0.309 176.424 176.094 0.035 0.000 1.272 47 V CA 0.199 62.465 62.300 -0.057 0.000 1.079 47 V CB 0.181 31.868 31.823 -0.226 0.000 0.829 47 V HN 0.616 nan 8.190 nan 0.000 0.454 48 I N 1.811 122.449 120.570 0.113 0.000 2.607 48 I HA 0.549 4.718 4.170 -0.000 0.000 0.290 48 I C -1.120 175.085 176.117 0.147 0.000 1.129 48 I CA -0.729 60.650 61.300 0.132 0.000 1.042 48 I CB 2.079 40.222 38.000 0.239 0.000 1.242 48 I HN 0.480 nan 8.210 nan 0.000 0.421 49 Y N 1.815 122.111 120.300 -0.006 0.000 2.576 49 Y HA 0.617 5.167 4.550 -0.000 0.000 0.346 49 Y C 0.209 176.072 175.900 -0.062 0.000 1.018 49 Y CA -1.186 56.884 58.100 -0.050 0.000 1.050 49 Y CB 1.254 39.666 38.460 -0.079 0.000 1.280 49 Y HN 0.690 nan 8.280 nan 0.000 0.474 50 E N 2.503 122.673 120.200 -0.050 0.000 2.297 50 E HA -0.296 4.054 4.350 -0.000 0.000 0.228 50 E C -0.503 176.095 176.600 -0.002 0.000 1.213 50 E CA 1.006 57.231 56.400 -0.293 0.000 0.712 50 E CB -1.174 28.144 29.700 -0.637 0.000 1.202 50 E HN 0.882 nan 8.360 nan 0.000 0.376 51 D N -2.064 118.413 120.400 0.128 0.000 2.734 51 D HA -0.243 4.397 4.640 -0.000 0.000 0.194 51 D C 0.724 177.095 176.300 0.118 0.000 1.459 51 D CA 2.235 56.334 54.000 0.165 0.000 1.925 51 D CB -1.327 39.582 40.800 0.182 0.000 1.370 51 D HN 0.584 nan 8.370 nan 0.000 0.511 52 N N -0.607 118.090 118.700 -0.005 0.000 1.997 52 N HA -0.003 4.736 4.740 -0.000 0.000 0.225 52 N C -0.609 174.815 175.510 -0.143 0.000 1.383 52 N CA -0.047 52.981 53.050 -0.036 0.000 0.770 52 N CB 0.216 38.697 38.487 -0.010 0.000 1.178 52 N HN 0.025 nan 8.380 nan 0.000 0.515 53 Q N 1.088 120.684 119.800 -0.340 0.000 2.267 53 Q HA 0.345 4.684 4.340 -0.000 0.000 0.255 53 Q C -0.269 175.472 176.000 -0.431 0.000 0.923 53 Q CA 0.049 55.532 55.803 -0.533 0.000 0.925 53 Q CB 1.901 29.971 28.738 -1.112 0.000 1.195 53 Q HN 0.255 nan 8.270 nan 0.000 0.417 54 R N 2.776 123.178 120.500 -0.163 0.000 2.312 54 R HA 0.417 4.757 4.340 -0.000 0.000 0.311 54 R C -2.060 174.337 176.300 0.162 0.000 1.004 54 R CA -1.700 54.406 56.100 0.011 0.000 0.902 54 R CB 0.575 30.894 30.300 0.031 0.000 1.073 54 R HN 0.366 nan 8.270 nan 0.000 0.457 55 P HA -0.039 nan 4.420 nan 0.000 0.270 55 P C -0.497 176.865 177.300 0.104 0.000 1.223 55 P CA -0.308 62.923 63.100 0.218 0.000 0.785 55 P CB 0.480 32.248 31.700 0.113 0.000 0.923 56 S N -0.091 115.654 115.700 0.074 0.000 2.558 56 S HA 0.308 4.778 4.470 -0.000 0.000 0.288 56 S C 1.399 176.019 174.600 0.033 0.000 1.318 56 S CA 0.277 58.505 58.200 0.047 0.000 1.056 56 S CB -0.531 62.688 63.200 0.033 0.000 0.853 56 S HN 1.032 nan 8.310 nan 0.000 0.505 57 G N 0.989 109.808 108.800 0.032 0.000 2.253 57 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.251 57 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.251 57 G C 0.081 174.996 174.900 0.025 0.000 0.998 57 G CA -0.023 45.093 45.100 0.027 0.000 0.621 57 G HN 1.228 nan 8.290 nan 0.000 0.524 58 V N 3.547 123.473 119.914 0.019 0.000 2.455 58 V HA 0.433 4.553 4.120 -0.000 0.000 0.273 58 V C -1.233 174.907 176.094 0.077 0.000 1.045 58 V CA -1.141 61.156 62.300 -0.004 0.000 0.976 58 V CB 1.153 32.940 31.823 -0.060 0.000 0.993 58 V HN 0.218 nan 8.190 nan 0.000 0.475 59 P HA 0.162 nan 4.420 nan 0.000 0.272 59 P C 0.184 177.610 177.300 0.210 0.000 1.223 59 P CA -0.387 62.824 63.100 0.185 0.000 0.784 59 P CB 0.519 32.357 31.700 0.230 0.000 0.923 60 D N 0.937 121.404 120.400 0.113 0.000 2.378 60 D HA -0.161 4.479 4.640 -0.000 0.000 0.222 60 D C 1.150 177.476 176.300 0.043 0.000 0.980 60 D CA 0.903 54.948 54.000 0.074 0.000 0.907 60 D CB -0.461 40.360 40.800 0.034 0.000 0.899 60 D HN 0.301 nan 8.370 nan 0.000 0.527 61 R N -0.536 119.980 120.500 0.028 0.000 2.193 61 R HA -0.009 4.331 4.340 -0.000 0.000 0.229 61 R C -0.006 176.130 176.300 -0.273 0.000 1.110 61 R CA 0.434 56.453 56.100 -0.136 0.000 0.988 61 R CB -0.418 29.750 30.300 -0.221 0.000 0.871 61 R HN 0.225 nan 8.270 nan 0.000 0.458 62 F N 0.896 120.809 119.950 -0.061 0.000 2.411 62 F HA 0.400 4.926 4.527 -0.000 0.000 0.355 62 F C 0.357 176.095 175.800 -0.104 0.000 1.117 62 F CA -0.767 57.177 58.000 -0.093 0.000 1.139 62 F CB 1.345 40.316 39.000 -0.049 0.000 1.120 62 F HN -0.073 nan 8.300 nan 0.000 0.493 63 A N 2.536 125.342 122.820 -0.023 0.000 2.374 63 A HA 0.800 5.120 4.320 -0.000 0.000 0.305 63 A C -0.271 177.245 177.584 -0.114 0.000 1.053 63 A CA -0.582 51.421 52.037 -0.055 0.000 0.726 63 A CB 1.023 19.978 19.000 -0.076 0.000 1.229 63 A HN 0.852 nan 8.150 nan 0.000 0.431 64 G N 0.683 109.444 108.800 -0.064 0.000 2.388 64 G HA2 0.650 4.610 3.960 -0.000 0.000 0.330 64 G HA3 0.650 4.610 3.960 -0.000 0.000 0.330 64 G C -0.071 174.838 174.900 0.015 0.000 1.142 64 G CA 0.276 45.352 45.100 -0.040 0.000 0.908 64 G HN 1.651 nan 8.290 nan 0.000 0.473 65 S N -0.904 114.831 115.700 0.059 0.000 2.880 65 S HA 0.761 5.231 4.470 -0.000 0.000 0.308 65 S C 0.581 175.247 174.600 0.111 0.000 1.195 65 S CA 0.351 58.587 58.200 0.061 0.000 0.866 65 S CB 1.540 64.749 63.200 0.014 0.000 1.254 65 S HN 1.412 nan 8.310 nan 0.000 0.571 66 S N -1.069 114.629 115.700 -0.003 0.000 2.761 66 S HA 0.181 4.650 4.470 -0.000 0.000 0.273 66 S C 1.733 176.325 174.600 -0.014 0.000 1.073 66 S CA 0.769 58.960 58.200 -0.014 0.000 1.048 66 S CB -0.509 62.680 63.200 -0.018 0.000 0.955 66 S HN 0.807 nan 8.310 nan 0.000 0.500 67 S N 2.788 118.484 115.700 -0.008 0.000 2.368 67 S HA -0.092 4.377 4.470 -0.000 0.000 0.225 67 S C 1.848 176.445 174.600 -0.005 0.000 1.030 67 S CA 2.068 60.264 58.200 -0.007 0.000 0.999 67 S CB -0.577 62.621 63.200 -0.004 0.000 0.844 67 S HN 0.855 nan 8.310 nan 0.000 0.459 68 S N 0.098 115.797 115.700 -0.002 0.000 2.577 68 S HA 0.254 4.724 4.470 -0.000 0.000 0.219 68 S C 0.538 175.138 174.600 -0.001 0.000 0.962 68 S CA 0.391 58.593 58.200 0.002 0.000 0.921 68 S CB -0.535 62.670 63.200 0.008 0.000 0.789 68 S HN 0.569 nan 8.310 nan 0.000 0.497 69 N N 1.609 120.302 118.700 -0.011 0.000 2.727 69 N HA -0.178 4.562 4.740 -0.000 0.000 0.249 69 N C -0.489 175.010 175.510 -0.018 0.000 1.048 69 N CA 0.923 53.957 53.050 -0.027 0.000 0.714 69 N CB -1.467 36.998 38.487 -0.037 0.000 0.959 69 N HN 0.870 nan 8.380 nan 0.000 0.544 70 S N -2.045 113.659 115.700 0.008 0.000 2.627 70 S HA 0.911 5.381 4.470 -0.000 0.000 0.283 70 S C -0.492 174.154 174.600 0.077 0.000 1.127 70 S CA -0.378 57.846 58.200 0.041 0.000 0.863 70 S CB 2.383 65.618 63.200 0.058 0.000 1.121 70 S HN 0.557 nan 8.310 nan 0.000 0.479 71 A N 0.945 123.853 122.820 0.146 0.000 2.355 71 A HA 0.879 5.199 4.320 -0.000 0.000 0.324 71 A C -0.336 177.502 177.584 0.423 0.000 1.117 71 A CA -0.743 51.455 52.037 0.268 0.000 0.785 71 A CB 1.491 20.654 19.000 0.272 0.000 1.254 71 A HN 0.846 nan 8.150 nan 0.000 0.453 72 S N 0.222 116.121 115.700 0.331 0.000 2.536 72 S HA 0.595 5.065 4.470 -0.000 0.000 0.287 72 S C -1.238 173.204 174.600 -0.262 0.000 1.101 72 S CA -0.413 57.849 58.200 0.103 0.000 0.950 72 S CB 1.460 64.661 63.200 0.000 0.000 1.056 72 S HN 0.816 nan 8.310 nan 0.000 0.481 73 L N 3.077 123.807 121.223 -0.821 0.000 2.287 73 L HA 0.631 4.971 4.340 -0.000 0.000 0.287 73 L C -0.586 175.950 176.870 -0.557 0.000 1.022 73 L CA 0.321 54.563 54.840 -0.997 0.000 0.814 73 L CB 1.263 42.286 42.059 -1.726 0.000 1.217 73 L HN 0.608 nan 8.230 nan 0.000 0.420 74 T N 6.709 121.034 114.554 -0.383 0.000 2.779 74 T HA 0.597 4.947 4.350 -0.000 0.000 0.280 74 T C -0.193 174.303 174.700 -0.341 0.000 0.987 74 T CA -0.045 61.874 62.100 -0.301 0.000 0.966 74 T CB 0.619 69.364 68.868 -0.205 0.000 0.933 74 T HN 0.420 nan 8.240 nan 0.000 0.442 75 I N 3.479 123.812 120.570 -0.395 0.000 2.382 75 I HA 0.341 4.511 4.170 -0.000 0.000 0.285 75 I C 0.651 176.543 176.117 -0.376 0.000 1.007 75 I CA -0.669 60.314 61.300 -0.528 0.000 1.142 75 I CB 1.370 38.962 38.000 -0.679 0.000 1.289 75 I HN 0.610 nan 8.210 nan 0.000 0.453 76 S N 3.653 119.154 115.700 -0.331 0.000 2.687 76 S HA 0.693 5.163 4.470 -0.000 0.000 0.283 76 S C 0.897 175.373 174.600 -0.206 0.000 1.170 76 S CA -0.039 58.029 58.200 -0.220 0.000 1.008 76 S CB 1.618 64.721 63.200 -0.162 0.000 1.026 76 S HN 1.150 nan 8.310 nan 0.000 0.541 77 G N 0.393 109.110 108.800 -0.139 0.000 2.366 77 G HA2 -0.193 3.766 3.960 -0.000 0.000 0.299 77 G HA3 -0.193 3.766 3.960 -0.000 0.000 0.299 77 G C -0.174 174.661 174.900 -0.109 0.000 1.020 77 G CA -0.067 44.970 45.100 -0.105 0.000 1.026 77 G HN 0.815 nan 8.290 nan 0.000 0.512 78 L N -0.191 120.962 121.223 -0.117 0.000 2.640 78 L HA 0.226 4.566 4.340 -0.000 0.000 0.280 78 L C 0.983 177.823 176.870 -0.050 0.000 1.229 78 L CA 1.017 55.796 54.840 -0.102 0.000 0.919 78 L CB 0.217 42.223 42.059 -0.088 0.000 1.168 78 L HN 0.431 nan 8.230 nan 0.000 0.496 79 K N 1.249 121.634 120.400 -0.024 0.000 2.281 79 K HA 0.356 4.676 4.320 -0.000 0.000 0.242 79 K C 1.131 177.752 176.600 0.035 0.000 0.971 79 K CA -0.022 56.272 56.287 0.012 0.000 0.834 79 K CB 1.517 34.035 32.500 0.031 0.000 1.181 79 K HN 0.684 nan 8.250 nan 0.000 0.435 80 T N -2.028 112.547 114.554 0.035 0.000 2.803 80 T HA -0.223 4.127 4.350 -0.000 0.000 0.269 80 T C 1.492 176.230 174.700 0.064 0.000 1.052 80 T CA 1.683 63.809 62.100 0.043 0.000 1.136 80 T CB -0.285 68.603 68.868 0.033 0.000 0.864 80 T HN 0.808 nan 8.240 nan 0.000 0.467 81 E N 1.391 121.635 120.200 0.074 0.000 2.333 81 E HA -0.196 4.153 4.350 -0.000 0.000 0.198 81 E C 1.083 177.768 176.600 0.141 0.000 1.007 81 E CA 1.323 57.779 56.400 0.093 0.000 0.845 81 E CB -0.438 29.317 29.700 0.092 0.000 0.766 81 E HN 0.451 nan 8.360 nan 0.000 0.507 82 D N 1.479 121.979 120.400 0.166 0.000 2.348 82 D HA -0.075 4.565 4.640 -0.000 0.000 0.216 82 D C 0.221 176.690 176.300 0.281 0.000 0.970 82 D CA 0.469 54.633 54.000 0.272 0.000 0.889 82 D CB -0.187 40.726 40.800 0.188 0.000 0.912 82 D HN 0.408 nan 8.370 nan 0.000 0.524 83 E N 0.576 120.877 120.200 0.169 0.000 2.406 83 E HA 0.277 4.627 4.350 -0.000 0.000 0.258 83 E C -0.637 176.035 176.600 0.119 0.000 1.043 83 E CA -0.240 56.246 56.400 0.144 0.000 0.929 83 E CB 0.243 29.995 29.700 0.088 0.000 0.969 83 E HN 0.114 nan 8.360 nan 0.000 0.462 84 A N 4.512 127.408 122.820 0.126 0.000 2.490 84 A HA 0.309 4.628 4.320 -0.000 0.000 0.292 84 A C -1.723 175.828 177.584 -0.055 0.000 1.047 84 A CA -0.988 51.031 52.037 -0.031 0.000 0.632 84 A CB 1.002 19.870 19.000 -0.219 0.000 1.323 84 A HN 0.590 nan 8.150 nan 0.000 0.448 85 D N 0.305 120.624 120.400 -0.135 0.000 2.210 85 D HA 0.593 5.233 4.640 -0.000 0.000 0.249 85 D C -1.383 174.729 176.300 -0.313 0.000 1.078 85 D CA 0.847 54.764 54.000 -0.138 0.000 0.875 85 D CB 0.705 41.459 40.800 -0.077 0.000 1.175 85 D HN 0.340 nan 8.370 nan 0.000 0.440 86 Y N 1.227 121.479 120.300 -0.080 0.000 2.341 86 Y HA 0.366 4.916 4.550 -0.000 0.000 0.338 86 Y C -0.639 175.295 175.900 0.055 0.000 0.965 86 Y CA -0.855 57.329 58.100 0.141 0.000 1.108 86 Y CB 1.114 39.709 38.460 0.225 0.000 1.180 86 Y HN 0.251 nan 8.280 nan 0.000 0.458 87 Y N 2.187 122.805 120.300 0.531 0.000 2.341 87 Y HA 0.485 5.035 4.550 -0.000 0.000 0.338 87 Y C 0.279 176.375 175.900 0.326 0.000 0.965 87 Y CA -1.360 56.989 58.100 0.414 0.000 1.108 87 Y CB 1.190 39.867 38.460 0.361 0.000 1.180 87 Y HN 0.749 nan 8.280 nan 0.000 0.458 88 c N 2.622 121.228 118.600 0.011 0.000 2.443 88 c HA 0.766 5.336 4.570 -0.000 0.000 0.369 88 c C -0.412 173.595 174.090 -0.139 0.000 1.241 88 c CA -0.464 55.506 56.329 -0.600 0.000 2.413 88 c CB 1.204 42.987 42.510 -1.211 0.000 2.451 88 c HN 0.861 nan 8.230 nan 0.000 0.595 89 Q N 1.630 121.258 119.800 -0.286 0.000 2.320 89 Q HA 0.573 4.913 4.340 -0.000 0.000 0.272 89 Q C -1.189 174.602 176.000 -0.348 0.000 1.023 89 Q CA 0.163 55.742 55.803 -0.373 0.000 0.855 89 Q CB 2.400 30.857 28.738 -0.468 0.000 1.367 89 Q HN 1.052 nan 8.270 nan 0.000 0.406 90 S N 1.983 117.479 115.700 -0.341 0.000 2.880 90 S HA 0.799 5.269 4.470 -0.000 0.000 0.308 90 S C -1.901 172.492 174.600 -0.346 0.000 1.195 90 S CA -0.243 57.831 58.200 -0.210 0.000 0.866 90 S CB 0.979 64.242 63.200 0.105 0.000 1.254 90 S HN 0.478 nan 8.310 nan 0.000 0.571 91 Y N 1.007 121.435 120.300 0.213 0.000 2.442 91 Y HA 0.466 5.016 4.550 -0.001 0.000 0.344 91 Y C -0.857 175.174 175.900 0.218 0.000 0.976 91 Y CA -0.862 57.307 58.100 0.115 0.000 1.040 91 Y CB 1.656 40.164 38.460 0.080 0.000 1.228 91 Y HN 0.613 nan 8.280 nan 0.000 0.451 92 D N 2.361 122.857 120.400 0.159 0.000 2.460 92 D HA 0.599 5.238 4.640 -0.000 0.000 0.232 92 D C 0.443 176.805 176.300 0.104 0.000 1.079 92 D CA 0.672 54.751 54.000 0.131 0.000 0.864 92 D CB 0.622 41.316 40.800 -0.175 0.000 1.048 92 D HN 0.850 nan 8.370 nan 0.000 0.523 93 A N 4.022 126.917 122.820 0.124 0.000 5.218 93 A HA -0.365 3.955 4.320 -0.000 0.000 0.318 93 A C 1.524 179.147 177.584 0.065 0.000 1.887 93 A CA 1.556 53.635 52.037 0.069 0.000 0.712 93 A CB -1.001 18.023 19.000 0.040 0.000 1.343 93 A HN 0.531 nan 8.150 nan 0.000 0.377 94 R N 1.421 121.948 120.500 0.045 0.000 2.280 94 R HA 0.192 4.532 4.340 -0.000 0.000 0.195 94 R C -0.050 176.326 176.300 0.127 0.000 0.935 94 R CA 0.630 56.754 56.100 0.040 0.000 1.033 94 R CB -0.260 30.044 30.300 0.008 0.000 0.964 94 R HN 0.688 nan 8.270 nan 0.000 0.489 95 N N 0.391 119.150 118.700 0.099 0.000 2.497 95 N HA 0.037 4.777 4.740 -0.000 0.000 0.271 95 N C -0.756 174.781 175.510 0.045 0.000 1.142 95 N CA -0.055 53.026 53.050 0.052 0.000 0.965 95 N CB 1.667 40.138 38.487 -0.026 0.000 1.077 95 N HN -0.191 nan 8.380 nan 0.000 0.462 96 V N 2.613 122.521 119.914 -0.010 0.000 2.555 96 V HA 0.115 4.234 4.120 -0.000 0.000 0.286 96 V C 0.441 176.376 176.094 -0.266 0.000 1.044 96 V CA -0.305 61.870 62.300 -0.208 0.000 1.026 96 V CB 1.111 32.824 31.823 -0.183 0.000 0.981 96 V HN 0.291 nan 8.190 nan 0.000 0.480 97 V N 6.229 125.903 119.914 -0.401 0.000 2.487 97 V HA 0.498 4.618 4.120 -0.000 0.000 0.298 97 V C -0.544 175.362 176.094 -0.312 0.000 1.028 97 V CA -0.515 61.592 62.300 -0.322 0.000 0.860 97 V CB 1.532 33.065 31.823 -0.483 0.000 0.991 97 V HN 0.647 nan 8.190 nan 0.000 0.427 98 F N 2.054 121.949 119.950 -0.093 0.000 2.480 98 F HA 0.720 5.247 4.527 -0.000 0.000 0.329 98 F C 1.123 176.943 175.800 0.034 0.000 1.091 98 F CA -0.295 57.686 58.000 -0.032 0.000 0.972 98 F CB 1.860 40.821 39.000 -0.065 0.000 1.150 98 F HN 0.618 nan 8.300 nan 0.000 0.467 99 G N 0.768 109.749 108.800 0.301 0.000 2.634 99 G HA2 0.334 4.293 3.960 -0.000 0.000 0.255 99 G HA3 0.334 4.293 3.960 -0.000 0.000 0.255 99 G C 0.964 176.059 174.900 0.325 0.000 1.205 99 G CA -0.207 45.037 45.100 0.240 0.000 0.884 99 G HN 0.926 nan 8.290 nan 0.000 0.549 100 G N -1.310 107.627 108.800 0.228 0.000 2.848 100 G HA2 0.483 4.442 3.960 -0.000 0.000 0.208 100 G HA3 0.483 4.442 3.960 -0.000 0.000 0.208 100 G C 0.971 175.988 174.900 0.195 0.000 1.152 100 G CA 0.899 46.134 45.100 0.225 0.000 0.789 100 G HN 1.957 nan 8.290 nan 0.000 0.531 101 G N -1.499 107.314 108.800 0.022 0.000 2.721 101 G HA2 0.105 4.065 3.960 -0.000 0.000 0.686 101 G HA3 0.105 4.065 3.960 -0.000 0.000 0.686 101 G C -0.539 174.260 174.900 -0.168 0.000 1.236 101 G CA -0.368 44.409 45.100 -0.539 0.000 0.786 101 G HN 0.586 nan 8.290 nan 0.000 0.616 102 T N 1.710 116.198 114.554 -0.111 0.000 2.809 102 T HA 0.569 4.918 4.350 -0.000 0.000 0.284 102 T C 0.478 175.222 174.700 0.072 0.000 0.992 102 T CA -0.622 61.501 62.100 0.039 0.000 0.957 102 T CB 1.500 70.432 68.868 0.107 0.000 0.942 102 T HN 0.750 nan 8.240 nan 0.000 0.439 103 R N 3.092 123.636 120.500 0.075 0.000 2.234 103 R HA 0.463 4.803 4.340 -0.000 0.000 0.324 103 R C -0.684 175.691 176.300 0.124 0.000 1.054 103 R CA -0.728 55.430 56.100 0.097 0.000 0.912 103 R CB 0.205 30.550 30.300 0.075 0.000 1.030 103 R HN 0.417 nan 8.270 nan 0.000 0.455 104 L N 4.269 125.605 121.223 0.189 0.000 2.264 104 L HA 0.370 4.709 4.340 -0.000 0.000 0.289 104 L C -0.919 176.018 176.870 0.111 0.000 1.044 104 L CA 0.410 55.337 54.840 0.145 0.000 0.807 104 L CB 1.836 44.011 42.059 0.194 0.000 1.192 104 L HN 0.591 nan 8.230 nan 0.000 0.425 105 T N 4.958 119.551 114.554 0.066 0.000 2.767 105 T HA 0.473 4.822 4.350 -0.000 0.000 0.284 105 T C -0.425 174.296 174.700 0.036 0.000 0.973 105 T CA -0.346 61.785 62.100 0.052 0.000 0.996 105 T CB 1.155 70.048 68.868 0.040 0.000 0.927 105 T HN 0.385 nan 8.240 nan 0.000 0.456 106 V N 5.912 125.848 119.914 0.037 0.000 2.348 106 V HA 0.297 4.417 4.120 -0.000 0.000 0.270 106 V C 0.378 176.482 176.094 0.016 0.000 1.037 106 V CA -0.809 61.504 62.300 0.021 0.000 0.872 106 V CB 0.430 32.269 31.823 0.026 0.000 1.002 106 V HN 0.740 nan 8.190 nan 0.000 0.464 107 L N 5.124 126.352 121.223 0.008 0.000 2.456 107 L HA 0.568 4.908 4.340 -0.000 0.000 0.272 107 L C 1.230 178.103 176.870 0.006 0.000 1.189 107 L CA 0.835 55.679 54.840 0.007 0.000 0.846 107 L CB -0.220 41.840 42.059 0.002 0.000 1.111 107 L HN 0.935 nan 8.230 nan 0.000 0.475 108 G N 0.000 108.805 108.800 0.008 0.000 5.446 108 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 108 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 108 G CA 0.000 45.104 45.100 0.007 0.000 0.502 108 G HN 0.000 nan 8.290 nan 0.000 0.925