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 3n4y_1_A DATA FIRST_RESID 1 DATA SEQUENCE VDFAFELRKA QDTGKIVMGA RKSIQYAKMG GAKLIIVARN ARPDIKEDIE DATA SEQUENCE YYARLSGIPV YEFEGTSVEL GTLLGRPHTV SALAVVDPGE SRILALGG 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.161 176.094 0.112 0.000 1.182 1 V CA 0.000 62.340 62.300 0.067 0.000 1.235 1 V CB 0.000 31.846 31.823 0.038 0.000 1.184 2 D N 3.532 124.008 120.400 0.127 0.000 2.441 2 D HA 0.095 4.775 4.640 0.068 0.000 0.243 2 D C 0.836 177.261 176.300 0.208 0.000 1.257 2 D CA 0.020 54.124 54.000 0.174 0.000 1.027 2 D CB 0.307 41.202 40.800 0.159 0.000 1.084 2 D HN 0.442 nan 8.370 nan 0.000 0.514 3 F N 3.949 123.948 119.950 0.082 0.000 2.025 3 F HA -0.284 4.273 4.527 0.051 0.000 0.297 3 F C 2.084 177.918 175.800 0.058 0.000 1.132 3 F CA 2.229 60.260 58.000 0.052 0.000 1.191 3 F CB -0.386 38.691 39.000 0.129 0.000 0.963 3 F HN 0.372 nan 8.300 nan 0.000 0.481 4 A N 0.168 123.095 122.820 0.178 0.000 1.884 4 A HA -0.285 4.076 4.320 0.068 0.000 0.219 4 A C 2.198 179.741 177.584 -0.068 0.000 1.197 4 A CA 1.998 54.048 52.037 0.022 0.000 0.637 4 A CB -1.791 17.328 19.000 0.198 0.000 0.827 4 A HN 0.616 nan 8.150 nan 0.000 0.450 5 F N 0.870 120.770 119.950 -0.084 0.000 2.075 5 F HA -0.153 4.415 4.527 0.069 0.000 0.297 5 F C 2.304 178.021 175.800 -0.138 0.000 1.113 5 F CA 2.203 60.150 58.000 -0.087 0.000 1.218 5 F CB -0.203 38.771 39.000 -0.042 0.000 0.984 5 F HN 0.233 nan 8.300 nan 0.000 0.472 6 E N 0.670 120.753 120.200 -0.194 0.000 2.110 6 E HA -0.203 4.187 4.350 0.068 0.000 0.193 6 E C 2.546 178.901 176.600 -0.408 0.000 0.988 6 E CA 0.990 57.199 56.400 -0.319 0.000 0.804 6 E CB -0.849 28.772 29.700 -0.132 0.000 0.745 6 E HN 0.485 nan 8.360 nan 0.000 0.458 7 L N 0.629 121.551 121.223 -0.502 0.000 1.989 7 L HA -0.216 4.165 4.340 0.068 0.000 0.211 7 L C 2.691 179.329 176.870 -0.387 0.000 1.071 7 L CA 1.444 55.964 54.840 -0.533 0.000 0.749 7 L CB -0.137 41.425 42.059 -0.828 0.000 0.890 7 L HN 0.097 nan 8.230 nan 0.000 0.431 8 R N -0.540 119.739 120.500 -0.368 0.000 2.073 8 R HA -0.192 4.188 4.340 0.068 0.000 0.234 8 R C 2.380 178.482 176.300 -0.330 0.000 1.134 8 R CA 1.153 57.074 56.100 -0.297 0.000 0.952 8 R CB -0.238 29.917 30.300 -0.242 0.000 0.850 8 R HN 0.250 nan 8.270 nan 0.000 0.433 9 K N 0.546 120.651 120.400 -0.492 0.000 2.044 9 K HA -0.154 4.207 4.320 0.068 0.000 0.210 9 K C 1.960 178.390 176.600 -0.285 0.000 1.049 9 K CA 1.712 57.722 56.287 -0.462 0.000 0.927 9 K CB -0.215 31.879 32.500 -0.677 0.000 0.713 9 K HN 0.167 nan 8.250 nan 0.000 0.443 10 A N 0.886 123.545 122.820 -0.269 0.000 1.972 10 A HA -0.193 4.168 4.320 0.068 0.000 0.219 10 A C 2.100 179.584 177.584 -0.168 0.000 1.169 10 A CA 1.465 53.386 52.037 -0.194 0.000 0.635 10 A CB -0.396 18.491 19.000 -0.188 0.000 0.810 10 A HN 0.472 nan 8.150 nan 0.000 0.446 11 Q N -0.616 119.073 119.800 -0.186 0.000 2.079 11 Q HA -0.180 4.200 4.340 0.068 0.000 0.200 11 Q C 0.922 176.848 176.000 -0.124 0.000 0.974 11 Q CA 1.614 57.327 55.803 -0.149 0.000 0.840 11 Q CB -0.036 28.608 28.738 -0.156 0.000 0.898 11 Q HN 0.590 nan 8.270 nan 0.000 0.430 12 D N -1.137 119.181 120.400 -0.138 0.000 2.323 12 D HA -0.050 4.630 4.640 0.068 0.000 0.209 12 D C 1.399 177.643 176.300 -0.094 0.000 0.973 12 D CA 1.439 55.374 54.000 -0.108 0.000 0.874 12 D CB 0.511 41.242 40.800 -0.114 0.000 0.930 12 D HN 0.395 nan 8.370 nan 0.000 0.521 13 T N -3.757 110.733 114.554 -0.106 0.000 3.016 13 T HA 0.402 4.792 4.350 0.068 0.000 0.271 13 T C 0.938 175.593 174.700 -0.074 0.000 0.968 13 T CA 0.144 62.194 62.100 -0.083 0.000 0.891 13 T CB 1.095 69.911 68.868 -0.086 0.000 1.149 13 T HN 0.037 nan 8.240 nan 0.000 0.524 14 G N 0.848 109.597 108.800 -0.085 0.000 3.356 14 G HA2 0.643 4.643 3.960 0.068 0.000 0.178 14 G HA3 0.643 4.643 3.960 0.068 0.000 0.178 14 G C -1.511 173.346 174.900 -0.072 0.000 1.130 14 G CA -0.809 44.246 45.100 -0.074 0.000 0.800 14 G HN 0.417 nan 8.290 nan 0.000 0.669 15 K N 0.158 120.511 120.400 -0.079 0.000 2.656 15 K HA 0.492 4.852 4.320 0.068 0.000 0.253 15 K C -1.250 175.282 176.600 -0.113 0.000 1.002 15 K CA -0.549 55.688 56.287 -0.084 0.000 0.880 15 K CB 0.965 33.428 32.500 -0.061 0.000 1.232 15 K HN 0.678 nan 8.250 nan 0.000 0.456 16 I N 1.829 122.323 120.570 -0.126 0.000 2.569 16 I HA 0.747 4.957 4.170 0.068 0.000 0.296 16 I C -1.361 174.656 176.117 -0.167 0.000 1.028 16 I CA -0.977 60.235 61.300 -0.147 0.000 1.082 16 I CB 2.055 39.976 38.000 -0.132 0.000 1.264 16 I HN 0.247 nan 8.210 nan 0.000 0.429 17 V N 6.939 126.719 119.914 -0.224 0.000 2.448 17 V HA 0.473 4.633 4.120 0.068 0.000 0.295 17 V C 0.156 176.166 176.094 -0.140 0.000 1.025 17 V CA -0.492 61.666 62.300 -0.236 0.000 0.859 17 V CB 1.517 33.040 31.823 -0.500 0.000 0.988 17 V HN 0.771 nan 8.190 nan 0.000 0.431 18 M N 3.269 122.828 119.600 -0.068 0.000 2.478 18 M HA 0.815 5.336 4.480 0.068 0.000 0.327 18 M C 0.528 176.837 176.300 0.016 0.000 1.187 18 M CA -0.117 55.176 55.300 -0.011 0.000 1.022 18 M CB 1.897 34.516 32.600 0.032 0.000 1.629 18 M HN 0.941 nan 8.290 nan 0.000 0.461 19 G N 0.539 109.361 108.800 0.038 0.000 2.674 19 G HA2 0.117 4.117 3.960 0.068 0.000 0.686 19 G HA3 0.117 4.117 3.960 0.068 0.000 0.686 19 G C 0.025 174.954 174.900 0.048 0.000 1.195 19 G CA -0.375 44.753 45.100 0.047 0.000 0.776 19 G HN 0.947 nan 8.290 nan 0.000 0.654 20 A N 1.199 124.053 122.820 0.056 0.000 1.930 20 A HA 0.044 4.405 4.320 0.068 0.000 0.217 20 A C 2.409 180.032 177.584 0.064 0.000 1.175 20 A CA 2.183 54.259 52.037 0.065 0.000 0.627 20 A CB -0.282 18.759 19.000 0.069 0.000 0.815 20 A HN 0.819 nan 8.150 nan 0.000 0.443 21 R N -0.328 120.203 120.500 0.052 0.000 2.082 21 R HA -0.117 4.264 4.340 0.068 0.000 0.234 21 R C 2.664 179.000 176.300 0.060 0.000 1.136 21 R CA 2.263 58.389 56.100 0.044 0.000 0.935 21 R CB -0.488 29.831 30.300 0.032 0.000 0.842 21 R HN 0.503 nan 8.270 nan 0.000 0.430 22 K N 0.548 120.996 120.400 0.079 0.000 2.097 22 K HA -0.090 4.270 4.320 0.068 0.000 0.206 22 K C 2.135 178.856 176.600 0.200 0.000 1.049 22 K CA 2.003 58.381 56.287 0.152 0.000 0.933 22 K CB -0.894 31.662 32.500 0.092 0.000 0.717 22 K HN 0.186 nan 8.250 nan 0.000 0.442 23 S N 0.459 116.218 115.700 0.099 0.000 2.355 23 S HA 0.002 4.512 4.470 0.068 0.000 0.222 23 S C 2.037 176.707 174.600 0.117 0.000 1.031 23 S CA 1.231 59.488 58.200 0.095 0.000 0.993 23 S CB -0.303 62.936 63.200 0.065 0.000 0.859 23 S HN 0.503 nan 8.310 nan 0.000 0.453 24 I N 1.562 122.182 120.570 0.082 0.000 2.208 24 I HA -0.264 3.947 4.170 0.068 0.000 0.245 24 I C 2.792 178.869 176.117 -0.066 0.000 1.097 24 I CA 1.397 62.706 61.300 0.015 0.000 1.363 24 I CB -0.523 37.467 38.000 -0.016 0.000 1.051 24 I HN 0.414 nan 8.210 nan 0.000 0.413 25 Q N 0.641 120.438 119.800 -0.005 0.000 2.084 25 Q HA -0.237 4.144 4.340 0.068 0.000 0.202 25 Q C 2.181 178.139 176.000 -0.070 0.000 0.978 25 Q CA 1.922 57.694 55.803 -0.051 0.000 0.844 25 Q CB -0.160 28.575 28.738 -0.005 0.000 0.898 25 Q HN 0.534 nan 8.270 nan 0.000 0.426 26 Y N -0.520 119.753 120.300 -0.046 0.000 2.457 26 Y HA -0.003 4.581 4.550 0.056 0.000 0.292 26 Y C 2.233 178.118 175.900 -0.024 0.000 1.125 26 Y CA 0.502 58.584 58.100 -0.029 0.000 1.254 26 Y CB -0.011 38.440 38.460 -0.015 0.000 1.012 26 Y HN 0.287 nan 8.280 nan 0.000 0.555 27 A N 0.914 123.800 122.820 0.109 0.000 1.841 27 A HA -0.186 4.175 4.320 0.068 0.000 0.214 27 A C 2.317 179.908 177.584 0.012 0.000 1.195 27 A CA 2.408 54.485 52.037 0.066 0.000 0.611 27 A CB -1.147 17.908 19.000 0.091 0.000 0.835 27 A HN 0.339 nan 8.150 nan 0.000 0.443 28 K N 0.219 120.587 120.400 -0.054 0.000 2.211 28 K HA -0.000 4.360 4.320 0.068 0.000 0.203 28 K C 1.890 178.450 176.600 -0.067 0.000 1.050 28 K CA 1.833 58.075 56.287 -0.076 0.000 0.945 28 K CB -1.116 31.262 32.500 -0.203 0.000 0.732 28 K HN 0.907 nan 8.250 nan 0.000 0.451 29 M N -2.395 117.150 119.600 -0.092 0.000 2.495 29 M HA 0.343 4.863 4.480 0.068 0.000 0.237 29 M C 1.568 177.831 176.300 -0.062 0.000 1.131 29 M CA 0.813 56.050 55.300 -0.104 0.000 1.032 29 M CB 0.101 32.584 32.600 -0.194 0.000 1.513 29 M HN 0.292 nan 8.290 nan 0.000 0.488 30 G N 0.753 109.540 108.800 -0.022 0.000 2.186 30 G HA2 -0.303 3.697 3.960 0.068 0.000 0.266 30 G HA3 -0.303 3.697 3.960 0.068 0.000 0.266 30 G C 0.842 175.761 174.900 0.033 0.000 0.982 30 G CA 0.362 45.468 45.100 0.009 0.000 0.670 30 G HN 0.711 nan 8.290 nan 0.000 0.533 31 G N -0.162 108.663 108.800 0.042 0.000 2.598 31 G HA2 0.452 4.452 3.960 0.068 0.000 0.215 31 G HA3 0.452 4.452 3.960 0.068 0.000 0.215 31 G C 0.853 175.873 174.900 0.200 0.000 1.131 31 G CA 1.246 46.410 45.100 0.106 0.000 0.785 31 G HN 1.659 nan 8.290 nan 0.000 0.539 32 A N -0.222 122.714 122.820 0.193 0.000 2.309 32 A HA 0.687 5.048 4.320 0.068 0.000 0.298 32 A C 0.983 178.609 177.584 0.071 0.000 1.165 32 A CA -0.472 51.645 52.037 0.134 0.000 0.821 32 A CB 1.072 20.151 19.000 0.132 0.000 1.102 32 A HN 0.028 nan 8.150 nan 0.000 0.500 33 K N -0.095 120.330 120.400 0.041 0.000 2.314 33 K HA 0.340 4.701 4.320 0.068 0.000 0.198 33 K C -0.219 176.399 176.600 0.030 0.000 1.045 33 K CA 0.600 56.904 56.287 0.029 0.000 0.988 33 K CB -0.136 32.371 32.500 0.013 0.000 0.783 33 K HN 0.649 nan 8.250 nan 0.000 0.484 34 L N -0.946 120.297 121.223 0.033 0.000 2.724 34 L HA 0.487 4.867 4.340 0.068 0.000 0.258 34 L C -1.993 174.912 176.870 0.058 0.000 0.967 34 L CA -0.965 53.905 54.840 0.050 0.000 0.891 34 L CB 1.489 43.574 42.059 0.043 0.000 1.456 34 L HN -0.032 nan 8.230 nan 0.000 0.416 35 I N 3.175 123.797 120.570 0.088 0.000 2.569 35 I HA 0.723 4.933 4.170 0.068 0.000 0.296 35 I C -1.511 174.695 176.117 0.147 0.000 1.028 35 I CA -0.251 61.106 61.300 0.095 0.000 1.082 35 I CB 1.676 39.730 38.000 0.090 0.000 1.264 35 I HN 0.553 nan 8.210 nan 0.000 0.429 36 I N 7.320 127.984 120.570 0.156 0.000 2.474 36 I HA 0.558 4.768 4.170 0.068 0.000 0.294 36 I C -1.020 175.197 176.117 0.167 0.000 1.005 36 I CA -1.059 60.383 61.300 0.236 0.000 1.113 36 I CB 1.948 40.140 38.000 0.321 0.000 1.289 36 I HN 0.440 nan 8.210 nan 0.000 0.436 37 V N 5.796 125.801 119.914 0.152 0.000 2.638 37 V HA 0.711 4.872 4.120 0.068 0.000 0.306 37 V C -0.029 176.140 176.094 0.125 0.000 1.052 37 V CA -0.465 61.902 62.300 0.112 0.000 0.885 37 V CB 1.834 33.702 31.823 0.075 0.000 0.999 37 V HN 0.845 nan 8.190 nan 0.000 0.424 38 A N 5.969 128.878 122.820 0.149 0.000 2.492 38 A HA 0.313 4.673 4.320 0.068 0.000 0.254 38 A C 1.402 179.027 177.584 0.068 0.000 1.091 38 A CA 0.664 52.816 52.037 0.190 0.000 0.768 38 A CB -0.052 19.062 19.000 0.191 0.000 1.028 38 A HN 1.143 nan 8.150 nan 0.000 0.498 39 R N 2.225 122.721 120.500 -0.008 0.000 2.224 39 R HA -0.269 4.111 4.340 0.068 0.000 0.255 39 R C 1.006 177.289 176.300 -0.030 0.000 1.130 39 R CA 2.527 58.583 56.100 -0.073 0.000 0.957 39 R CB -0.239 29.971 30.300 -0.149 0.000 0.907 39 R HN 0.939 nan 8.270 nan 0.000 0.446 40 N N 0.084 118.782 118.700 -0.003 0.000 2.279 40 N HA 0.101 4.881 4.740 0.068 0.000 0.226 40 N C -0.598 174.928 175.510 0.027 0.000 1.126 40 N CA 0.414 53.468 53.050 0.007 0.000 0.846 40 N CB 0.313 38.803 38.487 0.006 0.000 1.050 40 N HN 0.352 nan 8.380 nan 0.000 0.502 41 A N 0.949 123.791 122.820 0.038 0.000 2.531 41 A HA 0.062 4.423 4.320 0.068 0.000 0.236 41 A C 0.585 178.190 177.584 0.036 0.000 1.062 41 A CA -0.359 51.706 52.037 0.047 0.000 0.760 41 A CB 0.044 19.078 19.000 0.056 0.000 0.995 41 A HN 0.468 nan 8.150 nan 0.000 0.501 42 R N 2.724 123.247 120.500 0.038 0.000 2.458 42 R HA 0.077 4.457 4.340 0.068 0.000 0.303 42 R C -1.678 174.640 176.300 0.030 0.000 1.013 42 R CA -1.172 54.946 56.100 0.031 0.000 1.026 42 R CB 0.355 30.675 30.300 0.033 0.000 0.948 42 R HN 0.485 nan 8.270 nan 0.000 0.417 43 P HA -0.239 nan 4.420 nan 0.000 0.217 43 P C 0.431 177.744 177.300 0.022 0.000 1.151 43 P CA 1.470 64.581 63.100 0.018 0.000 0.849 43 P CB 0.137 31.843 31.700 0.009 0.000 0.787 44 D N -0.693 119.721 120.400 0.024 0.000 2.149 44 D HA -0.110 4.571 4.640 0.068 0.000 0.201 44 D C 1.984 178.311 176.300 0.045 0.000 0.972 44 D CA 1.014 55.030 54.000 0.027 0.000 0.835 44 D CB -1.120 39.694 40.800 0.023 0.000 0.966 44 D HN 0.209 nan 8.370 nan 0.000 0.476 45 I N 0.494 121.094 120.570 0.051 0.000 2.286 45 I HA -0.176 4.034 4.170 0.068 0.000 0.245 45 I C 2.727 178.892 176.117 0.079 0.000 1.104 45 I CA 0.838 62.179 61.300 0.069 0.000 1.397 45 I CB -0.209 37.828 38.000 0.062 0.000 1.072 45 I HN -0.038 nan 8.210 nan 0.000 0.417 46 K N 1.063 121.500 120.400 0.062 0.000 2.147 46 K HA -0.247 4.113 4.320 0.068 0.000 0.205 46 K C 2.060 178.699 176.600 0.065 0.000 1.049 46 K CA 1.542 57.866 56.287 0.061 0.000 0.936 46 K CB 0.007 32.532 32.500 0.041 0.000 0.722 46 K HN 0.274 nan 8.250 nan 0.000 0.446 47 E N 0.244 120.477 120.200 0.055 0.000 2.107 47 E HA -0.185 4.206 4.350 0.068 0.000 0.191 47 E C 1.299 177.945 176.600 0.076 0.000 0.982 47 E CA 1.287 57.716 56.400 0.047 0.000 0.809 47 E CB 0.125 29.836 29.700 0.018 0.000 0.756 47 E HN 0.280 nan 8.360 nan 0.000 0.459 48 D N 0.421 120.883 120.400 0.103 0.000 2.097 48 D HA -0.123 4.557 4.640 0.068 0.000 0.197 48 D C 2.043 178.510 176.300 0.279 0.000 0.984 48 D CA 0.866 54.971 54.000 0.174 0.000 0.826 48 D CB -0.142 40.802 40.800 0.239 0.000 0.973 48 D HN 0.273 nan 8.370 nan 0.000 0.460 49 I N 0.814 121.524 120.570 0.233 0.000 2.163 49 I HA -0.264 3.947 4.170 0.068 0.000 0.243 49 I C 2.326 178.541 176.117 0.163 0.000 1.085 49 I CA 1.225 62.655 61.300 0.216 0.000 1.347 49 I CB -0.195 37.891 38.000 0.142 0.000 1.044 49 I HN -0.028 nan 8.210 nan 0.000 0.408 50 E N -0.193 120.078 120.200 0.119 0.000 2.150 50 E HA -0.259 4.132 4.350 0.068 0.000 0.193 50 E C 2.014 178.658 176.600 0.074 0.000 0.985 50 E CA 0.995 57.445 56.400 0.083 0.000 0.814 50 E CB -0.083 29.656 29.700 0.066 0.000 0.752 50 E HN 0.519 nan 8.360 nan 0.000 0.466 51 Y N -0.552 119.710 120.300 -0.062 0.000 2.184 51 Y HA -0.228 4.372 4.550 0.083 0.000 0.290 51 Y C 1.466 177.267 175.900 -0.166 0.000 1.129 51 Y CA 1.537 59.536 58.100 -0.169 0.000 1.144 51 Y CB -0.454 37.806 38.460 -0.333 0.000 0.995 51 Y HN 0.057 nan 8.280 nan 0.000 0.513 52 Y N 0.179 120.322 120.300 -0.262 0.000 2.242 52 Y HA -0.073 4.508 4.550 0.052 0.000 0.291 52 Y C 2.740 178.504 175.900 -0.226 0.000 1.137 52 Y CA 1.198 59.079 58.100 -0.365 0.000 1.181 52 Y CB -1.174 37.225 38.460 -0.101 0.000 0.989 52 Y HN 0.255 nan 8.280 nan 0.000 0.527 53 A N 0.407 123.250 122.820 0.038 0.000 1.883 53 A HA -0.263 4.098 4.320 0.068 0.000 0.217 53 A C 2.353 179.921 177.584 -0.028 0.000 1.186 53 A CA 2.052 54.105 52.037 0.026 0.000 0.624 53 A CB -0.794 18.239 19.000 0.055 0.000 0.822 53 A HN 0.437 nan 8.150 nan 0.000 0.444 54 R N -0.674 119.787 120.500 -0.064 0.000 2.081 54 R HA -0.154 4.226 4.340 0.068 0.000 0.235 54 R C 2.075 178.310 176.300 -0.108 0.000 1.131 54 R CA 1.778 57.840 56.100 -0.064 0.000 0.960 54 R CB -0.489 29.788 30.300 -0.038 0.000 0.856 54 R HN 0.438 nan 8.270 nan 0.000 0.436 55 L N 0.645 121.719 121.223 -0.249 0.000 2.081 55 L HA -0.107 4.273 4.340 0.068 0.000 0.212 55 L C 1.489 178.299 176.870 -0.099 0.000 1.080 55 L CA 2.035 56.734 54.840 -0.235 0.000 0.754 55 L CB -0.273 41.512 42.059 -0.457 0.000 0.893 55 L HN 0.085 nan 8.230 nan 0.000 0.433 56 S N -0.431 115.228 115.700 -0.069 0.000 2.577 56 S HA 0.356 4.867 4.470 0.068 0.000 0.219 56 S C 1.268 175.863 174.600 -0.008 0.000 0.962 56 S CA 0.359 58.546 58.200 -0.023 0.000 0.921 56 S CB -0.072 63.127 63.200 -0.002 0.000 0.789 56 S HN 0.783 nan 8.310 nan 0.000 0.497 57 G N 1.994 110.786 108.800 -0.013 0.000 2.187 57 G HA2 -0.282 3.719 3.960 0.068 0.000 0.261 57 G HA3 -0.282 3.719 3.960 0.068 0.000 0.261 57 G C 0.045 174.953 174.900 0.014 0.000 1.000 57 G CA 0.086 45.187 45.100 0.002 0.000 0.718 57 G HN 0.545 nan 8.290 nan 0.000 0.519 58 I N 1.651 122.232 120.570 0.018 0.000 2.441 58 I HA 0.291 4.501 4.170 0.068 0.000 0.287 58 I C -1.623 174.519 176.117 0.042 0.000 1.049 58 I CA -2.271 59.049 61.300 0.034 0.000 1.381 58 I CB 1.124 39.150 38.000 0.043 0.000 1.409 58 I HN -0.098 nan 8.210 nan 0.000 0.523 59 P HA 0.130 nan 4.420 nan 0.000 0.275 59 P C -0.891 176.461 177.300 0.088 0.000 1.227 59 P CA -0.217 62.922 63.100 0.066 0.000 0.781 59 P CB 1.113 32.854 31.700 0.068 0.000 0.906 60 V N 4.474 124.447 119.914 0.098 0.000 2.531 60 V HA 0.517 4.677 4.120 0.068 0.000 0.301 60 V C -1.791 174.399 176.094 0.160 0.000 1.034 60 V CA -0.901 61.471 62.300 0.120 0.000 0.865 60 V CB 1.015 32.889 31.823 0.084 0.000 0.995 60 V HN 0.480 nan 8.190 nan 0.000 0.424 61 Y N 4.954 125.295 120.300 0.068 0.000 2.328 61 Y HA 0.560 5.132 4.550 0.036 0.000 0.337 61 Y C 0.064 176.006 175.900 0.069 0.000 0.966 61 Y CA -0.473 57.668 58.100 0.069 0.000 1.136 61 Y CB 1.585 40.104 38.460 0.098 0.000 1.170 61 Y HN 0.822 nan 8.280 nan 0.000 0.470 62 E N 7.238 127.103 120.200 -0.557 0.000 2.129 62 E HA 0.091 4.482 4.350 0.068 0.000 0.283 62 E C -1.116 175.034 176.600 -0.750 0.000 1.080 62 E CA -0.644 55.482 56.400 -0.456 0.000 0.867 62 E CB 0.260 29.784 29.700 -0.295 0.000 1.056 62 E HN 0.630 nan 8.360 nan 0.000 0.404 63 F N 4.678 124.324 119.950 -0.505 0.000 2.590 63 F HA -0.007 4.556 4.527 0.060 0.000 0.389 63 F C 0.444 176.048 175.800 -0.326 0.000 1.049 63 F CA -0.088 57.654 58.000 -0.429 0.000 1.199 63 F CB 0.584 39.454 39.000 -0.218 0.000 1.058 63 F HN 0.461 nan 8.300 nan 0.000 0.556 64 E N 5.606 125.306 120.200 -0.835 0.000 2.467 64 E HA 0.263 4.653 4.350 0.068 0.000 0.321 64 E C 0.366 176.407 176.600 -0.931 0.000 1.388 64 E CA 0.108 56.101 56.400 -0.678 0.000 1.508 64 E CB -0.277 29.167 29.700 -0.426 0.000 1.250 64 E HN 0.821 nan 8.360 nan 0.000 0.500 65 G N -0.035 108.131 108.800 -1.057 0.000 2.559 65 G HA2 0.295 4.295 3.960 0.068 0.000 0.291 65 G HA3 0.295 4.295 3.960 0.068 0.000 0.291 65 G C -0.337 174.463 174.900 -0.166 0.000 1.424 65 G CA -0.566 44.070 45.100 -0.773 0.000 0.786 65 G HN 0.144 nan 8.290 nan 0.000 0.485 66 T N -2.049 112.538 114.554 0.055 0.000 2.874 66 T HA 0.468 4.858 4.350 0.068 0.000 0.281 66 T C 1.791 176.620 174.700 0.216 0.000 0.994 66 T CA 0.689 62.855 62.100 0.109 0.000 1.015 66 T CB 1.378 70.286 68.868 0.067 0.000 1.028 66 T HN 1.324 nan 8.240 nan 0.000 0.523 67 S N 0.403 116.189 115.700 0.143 0.000 2.453 67 S HA -0.119 4.391 4.470 0.068 0.000 0.231 67 S C 2.131 176.786 174.600 0.092 0.000 1.005 67 S CA 0.782 59.056 58.200 0.125 0.000 0.949 67 S CB -1.042 62.213 63.200 0.093 0.000 0.774 67 S HN 0.974 nan 8.310 nan 0.000 0.510 68 V N 0.717 120.682 119.914 0.086 0.000 2.488 68 V HA -0.006 4.154 4.120 0.068 0.000 0.246 68 V C 2.091 178.228 176.094 0.072 0.000 1.046 68 V CA 1.664 64.000 62.300 0.060 0.000 1.053 68 V CB -0.831 31.022 31.823 0.050 0.000 0.679 68 V HN 0.442 nan 8.190 nan 0.000 0.458 69 E N 0.188 120.469 120.200 0.136 0.000 2.106 69 E HA -0.162 4.228 4.350 0.068 0.000 0.192 69 E C 2.061 178.763 176.600 0.171 0.000 0.984 69 E CA 1.511 58.029 56.400 0.198 0.000 0.806 69 E CB -0.205 29.677 29.700 0.304 0.000 0.750 69 E HN 0.559 nan 8.360 nan 0.000 0.458 70 L N 0.517 121.818 121.223 0.130 0.000 2.072 70 L HA 0.010 4.391 4.340 0.068 0.000 0.205 70 L C 2.164 178.969 176.870 -0.109 0.000 1.079 70 L CA 1.964 56.714 54.840 -0.151 0.000 0.752 70 L CB -0.865 41.100 42.059 -0.157 0.000 0.906 70 L HN 0.081 nan 8.230 nan 0.000 0.436 71 G N -1.918 106.842 108.800 -0.067 0.000 2.422 71 G HA2 -0.239 3.762 3.960 0.068 0.000 0.218 71 G HA3 -0.239 3.762 3.960 0.068 0.000 0.218 71 G C 1.435 176.254 174.900 -0.135 0.000 1.146 71 G CA 1.179 46.194 45.100 -0.141 0.000 0.769 71 G HN 0.419 nan 8.290 nan 0.000 0.547 72 T N 1.175 115.690 114.554 -0.065 0.000 2.821 72 T HA -0.045 4.345 4.350 0.068 0.000 0.267 72 T C 2.338 177.013 174.700 -0.042 0.000 1.046 72 T CA 0.737 62.812 62.100 -0.042 0.000 1.139 72 T CB -0.169 68.701 68.868 0.003 0.000 0.871 72 T HN 0.052 nan 8.240 nan 0.000 0.454 73 L N 1.039 122.238 121.223 -0.040 0.000 1.990 73 L HA -0.066 4.315 4.340 0.068 0.000 0.213 73 L C 1.884 178.694 176.870 -0.100 0.000 1.072 73 L CA 1.429 56.234 54.840 -0.059 0.000 0.755 73 L CB -0.764 41.245 42.059 -0.084 0.000 0.889 73 L HN 0.235 nan 8.230 nan 0.000 0.432 74 L N 0.133 121.280 121.223 -0.127 0.000 2.675 74 L HA 0.122 4.502 4.340 0.068 0.000 0.238 74 L C 1.560 178.364 176.870 -0.110 0.000 1.155 74 L CA 1.141 55.902 54.840 -0.130 0.000 0.881 74 L CB -2.146 39.831 42.059 -0.137 0.000 1.008 74 L HN 0.549 nan 8.230 nan 0.000 0.443 75 G N 0.452 109.195 108.800 -0.095 0.000 2.249 75 G HA2 -0.301 3.699 3.960 0.068 0.000 0.273 75 G HA3 -0.301 3.699 3.960 0.068 0.000 0.273 75 G C 0.491 175.336 174.900 -0.092 0.000 1.036 75 G CA 0.053 45.108 45.100 -0.075 0.000 0.824 75 G HN 0.270 nan 8.290 nan 0.000 0.504 76 R N -0.676 119.727 120.500 -0.162 0.000 2.428 76 R HA 0.389 4.770 4.340 0.068 0.000 0.294 76 R C -1.934 174.231 176.300 -0.225 0.000 1.000 76 R CA -2.130 53.812 56.100 -0.264 0.000 0.960 76 R CB 1.205 31.127 30.300 -0.629 0.000 1.076 76 R HN -0.017 nan 8.270 nan 0.000 0.475 77 P HA 0.044 nan 4.420 nan 0.000 0.258 77 P C -1.033 176.316 177.300 0.081 0.000 1.319 77 P CA 0.456 63.569 63.100 0.022 0.000 0.785 77 P CB -0.134 31.621 31.700 0.092 0.000 1.252 78 H N -5.188 113.886 119.070 0.007 0.000 3.014 78 H HA 0.492 5.087 4.556 0.066 0.000 0.337 78 H C -0.457 174.879 175.328 0.014 0.000 1.320 78 H CA -1.099 54.955 56.048 0.010 0.000 1.128 78 H CB 0.009 29.775 29.762 0.007 0.000 1.862 78 H HN -0.243 nan 8.280 nan 0.000 0.536 79 T N -0.118 114.521 114.554 0.141 0.000 2.932 79 T HA 0.431 4.821 4.350 0.068 0.000 0.312 79 T C -0.041 174.739 174.700 0.134 0.000 1.071 79 T CA -0.534 61.621 62.100 0.091 0.000 1.128 79 T CB 0.583 69.508 68.868 0.096 0.000 0.984 79 T HN 0.464 nan 8.240 nan 0.000 0.549 80 V N 3.317 123.263 119.914 0.053 0.000 2.443 80 V HA 0.352 4.513 4.120 0.068 0.000 0.293 80 V C 0.910 177.044 176.094 0.067 0.000 1.021 80 V CA -0.426 61.912 62.300 0.063 0.000 0.848 80 V CB 1.580 33.401 31.823 -0.004 0.000 0.998 80 V HN 1.163 nan 8.190 nan 0.000 0.424 81 S N 2.573 118.320 115.700 0.079 0.000 2.503 81 S HA 0.644 5.154 4.470 0.068 0.000 0.215 81 S C 0.557 175.207 174.600 0.084 0.000 1.003 81 S CA 0.372 58.622 58.200 0.083 0.000 0.910 81 S CB 0.690 63.935 63.200 0.075 0.000 0.790 81 S HN 1.255 nan 8.310 nan 0.000 0.514 82 A N 0.689 123.552 122.820 0.073 0.000 2.601 82 A HA 0.726 5.086 4.320 0.068 0.000 0.291 82 A C -1.818 175.796 177.584 0.050 0.000 1.075 82 A CA -0.971 51.109 52.037 0.073 0.000 0.671 82 A CB 0.976 20.022 19.000 0.077 0.000 1.277 82 A HN 0.936 nan 8.150 nan 0.000 0.417 83 L N -1.970 119.280 121.223 0.045 0.000 2.506 83 L HA 1.017 5.397 4.340 0.068 0.000 0.257 83 L C -0.487 176.381 176.870 -0.004 0.000 0.964 83 L CA -0.486 54.355 54.840 0.002 0.000 0.836 83 L CB 1.729 43.778 42.059 -0.017 0.000 1.384 83 L HN 1.656 nan 8.230 nan 0.000 0.410 84 A N 1.992 124.772 122.820 -0.065 0.000 2.331 84 A HA 0.802 5.162 4.320 0.068 0.000 0.320 84 A C -0.713 176.798 177.584 -0.121 0.000 1.138 84 A CA -0.736 51.258 52.037 -0.072 0.000 0.790 84 A CB 1.616 20.563 19.000 -0.089 0.000 1.206 84 A HN 0.723 nan 8.150 nan 0.000 0.470 85 V N 4.254 124.126 119.914 -0.069 0.000 2.389 85 V HA 0.102 4.262 4.120 0.068 0.000 0.264 85 V C 1.085 177.137 176.094 -0.071 0.000 1.049 85 V CA 0.072 62.325 62.300 -0.079 0.000 0.932 85 V CB 0.795 32.587 31.823 -0.052 0.000 1.011 85 V HN 0.756 nan 8.190 nan 0.000 0.475 86 V N 2.668 122.521 119.914 -0.102 0.000 2.426 86 V HA 0.114 4.274 4.120 0.068 0.000 0.242 86 V C 0.652 176.733 176.094 -0.022 0.000 1.036 86 V CA 1.062 63.335 62.300 -0.046 0.000 1.044 86 V CB 0.002 31.787 31.823 -0.063 0.000 0.688 86 V HN 0.878 nan 8.190 nan 0.000 0.462 87 D N -0.473 119.900 120.400 -0.045 0.000 2.620 87 D HA 0.312 4.992 4.640 0.068 0.000 0.252 87 D C -2.256 174.010 176.300 -0.057 0.000 1.207 87 D CA -2.102 51.875 54.000 -0.039 0.000 0.884 87 D CB 2.514 43.294 40.800 -0.033 0.000 1.262 87 D HN 0.010 nan 8.370 nan 0.000 0.552 88 P HA 0.123 nan 4.420 nan 0.000 0.229 88 P C 0.904 178.157 177.300 -0.078 0.000 1.160 88 P CA 0.945 64.004 63.100 -0.069 0.000 0.777 88 P CB 0.320 31.988 31.700 -0.053 0.000 0.814 89 G N 1.179 109.942 108.800 -0.062 0.000 2.561 89 G HA2 -0.297 3.704 3.960 0.068 0.000 0.289 89 G HA3 -0.297 3.704 3.960 0.068 0.000 0.289 89 G C 0.702 175.569 174.900 -0.055 0.000 1.169 89 G CA 0.407 45.470 45.100 -0.061 0.000 0.980 89 G HN 0.290 nan 8.290 nan 0.000 0.550 90 E N 1.225 121.386 120.200 -0.065 0.000 2.474 90 E HA 0.224 4.615 4.350 0.068 0.000 0.195 90 E C 1.460 178.029 176.600 -0.053 0.000 1.039 90 E CA 0.760 57.131 56.400 -0.049 0.000 0.881 90 E CB 0.502 30.176 29.700 -0.043 0.000 0.970 90 E HN 0.723 nan 8.360 nan 0.000 0.486 91 S N 0.477 116.126 115.700 -0.084 0.000 2.693 91 S HA 0.365 4.875 4.470 0.068 0.000 0.276 91 S C 0.744 175.310 174.600 -0.057 0.000 1.192 91 S CA -0.769 57.373 58.200 -0.096 0.000 0.994 91 S CB 1.663 64.756 63.200 -0.179 0.000 1.012 91 S HN -0.021 nan 8.310 nan 0.000 0.550 92 R N 0.005 120.482 120.500 -0.038 0.000 2.568 92 R HA 0.263 4.643 4.340 0.068 0.000 0.288 92 R C 0.764 177.037 176.300 -0.046 0.000 1.077 92 R CA -0.128 55.959 56.100 -0.022 0.000 1.102 92 R CB -0.575 29.733 30.300 0.012 0.000 1.278 92 R HN 0.656 nan 8.270 nan 0.000 0.560 93 I N 0.690 121.213 120.570 -0.079 0.000 2.493 93 I HA -0.219 3.992 4.170 0.068 0.000 0.254 93 I C 1.658 177.733 176.117 -0.070 0.000 1.160 93 I CA 1.369 62.608 61.300 -0.102 0.000 1.445 93 I CB 0.175 38.090 38.000 -0.142 0.000 1.086 93 I HN 0.203 nan 8.210 nan 0.000 0.433 94 L N -0.119 121.077 121.223 -0.046 0.000 2.291 94 L HA -0.030 4.351 4.340 0.068 0.000 0.214 94 L C 2.514 179.374 176.870 -0.017 0.000 1.120 94 L CA 0.793 55.618 54.840 -0.023 0.000 0.799 94 L CB -0.898 41.153 42.059 -0.014 0.000 0.925 94 L HN 0.232 nan 8.230 nan 0.000 0.446 95 A N 0.376 123.182 122.820 -0.023 0.000 2.125 95 A HA -0.098 4.262 4.320 0.068 0.000 0.219 95 A C 2.154 179.725 177.584 -0.023 0.000 1.156 95 A CA 1.006 53.035 52.037 -0.013 0.000 0.671 95 A CB -0.568 18.428 19.000 -0.007 0.000 0.794 95 A HN 0.423 nan 8.150 nan 0.000 0.459 96 L N -0.989 120.194 121.223 -0.066 0.000 2.551 96 L HA -0.056 4.324 4.340 0.068 0.000 0.228 96 L C 2.344 179.222 176.870 0.013 0.000 1.153 96 L CA 0.674 55.437 54.840 -0.128 0.000 0.851 96 L CB -0.483 41.358 42.059 -0.364 0.000 0.959 96 L HN 0.494 nan 8.230 nan 0.000 0.451 97 G N -0.408 108.409 108.800 0.029 0.000 2.880 97 G HA2 0.354 4.354 3.960 0.068 0.000 0.209 97 G HA3 0.354 4.354 3.960 0.068 0.000 0.209 97 G C 0.604 175.539 174.900 0.058 0.000 1.157 97 G CA 0.622 45.758 45.100 0.060 0.000 0.779 97 G HN 0.469 nan 8.290 nan 0.000 0.539 98 G N 0.000 108.829 108.800 0.048 0.000 5.446 98 G HA2 0.000 4.001 3.960 0.068 0.000 0.244 98 G HA3 0.000 4.001 3.960 0.068 0.000 0.244 98 G CA 0.000 nan 45.100 nan 0.000 0.502 98 G HN 0.000 nan 8.290 nan 0.000 0.925