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 2w9p_1_I DATA FIRST_RESID 4 DATA SEQUENCE GIVNVPNPNN TKFQELARFA IQDYNKKQNA HLEFVENLNV KEQVVAGIMY DATA SEQUENCE YITLAATDDA GKKKIYKAKI WVKEWEDFKK VVEFKLV 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 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 4 G C 0.000 174.915 174.900 0.026 0.000 0.946 4 G CA 0.000 45.106 45.100 0.009 0.000 0.502 5 I N 2.649 123.234 120.570 0.026 0.000 2.581 5 I HA 0.296 4.468 4.170 0.003 0.000 0.285 5 I C 0.862 177.012 176.117 0.057 0.000 1.129 5 I CA -0.020 61.323 61.300 0.071 0.000 1.397 5 I CB 1.320 39.357 38.000 0.060 0.000 1.399 5 I HN -0.015 nan 8.210 nan 0.000 0.537 6 V N 8.394 128.344 119.914 0.059 0.000 2.572 6 V HA 0.086 4.208 4.120 0.003 0.000 0.291 6 V C 0.522 176.645 176.094 0.049 0.000 1.039 6 V CA -0.430 61.898 62.300 0.046 0.000 1.055 6 V CB 0.312 32.162 31.823 0.044 0.000 0.969 6 V HN 0.993 nan 8.190 nan 0.000 0.482 7 N N 5.386 124.108 118.700 0.036 0.000 2.483 7 N HA 0.305 5.047 4.740 0.003 0.000 0.264 7 N C -0.776 174.754 175.510 0.033 0.000 1.197 7 N CA -0.746 52.322 53.050 0.029 0.000 0.927 7 N CB 1.204 39.703 38.487 0.021 0.000 1.065 7 N HN 0.419 nan 8.380 nan 0.000 0.461 8 V N 3.025 122.945 119.914 0.011 0.000 2.539 8 V HA 0.306 4.428 4.120 0.003 0.000 0.292 8 V C -1.544 174.570 176.094 0.033 0.000 1.045 8 V CA -1.241 61.076 62.300 0.028 0.000 0.945 8 V CB 1.520 33.309 31.823 -0.058 0.000 0.993 8 V HN 0.845 nan 8.190 nan 0.000 0.464 9 P HA 0.256 nan 4.420 nan 0.000 0.266 9 P C -0.351 177.012 177.300 0.105 0.000 1.561 9 P CA -0.094 63.053 63.100 0.078 0.000 1.089 9 P CB -0.057 31.685 31.700 0.071 0.000 1.534 10 N N -0.878 117.915 118.700 0.155 0.000 2.732 10 N HA 0.084 4.826 4.740 0.003 0.000 0.230 10 N C -2.374 173.304 175.510 0.280 0.000 1.487 10 N CA -1.238 51.927 53.050 0.192 0.000 0.765 10 N CB 0.734 39.341 38.487 0.199 0.000 1.384 10 N HN -0.101 nan 8.380 nan 0.000 0.530 11 P HA -0.145 nan 4.420 nan 0.000 0.219 11 P C 0.204 177.663 177.300 0.265 0.000 1.146 11 P CA 1.278 64.424 63.100 0.077 0.000 0.808 11 P CB 0.118 31.830 31.700 0.019 0.000 0.779 12 N N -0.785 118.068 118.700 0.255 0.000 2.268 12 N HA 0.059 4.801 4.740 0.003 0.000 0.204 12 N C 0.238 175.885 175.510 0.228 0.000 1.124 12 N CA -0.156 53.043 53.050 0.248 0.000 0.838 12 N CB -0.502 38.086 38.487 0.169 0.000 0.994 12 N HN 0.214 nan 8.380 nan 0.000 0.489 13 N N 0.400 119.264 118.700 0.273 0.000 2.458 13 N HA -0.049 4.693 4.740 0.003 0.000 0.258 13 N C 1.084 176.580 175.510 -0.024 0.000 1.219 13 N CA 0.294 53.383 53.050 0.064 0.000 0.902 13 N CB 0.814 39.255 38.487 -0.076 0.000 1.076 13 N HN 0.298 nan 8.380 nan 0.000 0.455 14 T N -0.111 114.420 114.554 -0.039 0.000 2.918 14 T HA -0.197 4.155 4.350 0.003 0.000 0.271 14 T C 1.569 176.200 174.700 -0.115 0.000 1.104 14 T CA 1.092 63.166 62.100 -0.044 0.000 1.114 14 T CB 0.054 68.902 68.868 -0.033 0.000 0.855 14 T HN 0.361 nan 8.240 nan 0.000 0.518 15 K N 0.749 121.003 120.400 -0.245 0.000 2.031 15 K HA 0.236 4.558 4.320 0.003 0.000 0.205 15 K C 1.751 178.207 176.600 -0.240 0.000 1.049 15 K CA 1.069 57.185 56.287 -0.285 0.000 0.939 15 K CB -0.643 31.616 32.500 -0.403 0.000 0.717 15 K HN 0.538 nan 8.250 nan 0.000 0.438 16 F N 1.124 120.997 119.950 -0.128 0.000 2.126 16 F HA -0.254 4.274 4.527 0.002 0.000 0.299 16 F C 2.396 178.108 175.800 -0.147 0.000 1.096 16 F CA 1.037 58.932 58.000 -0.176 0.000 1.255 16 F CB -0.204 38.750 39.000 -0.076 0.000 0.997 16 F HN 0.124 nan 8.300 nan 0.000 0.479 17 Q N 0.275 120.129 119.800 0.091 0.000 2.079 17 Q HA -0.201 4.141 4.340 0.003 0.000 0.200 17 Q C 2.091 178.001 176.000 -0.150 0.000 0.974 17 Q CA 1.410 57.202 55.803 -0.019 0.000 0.840 17 Q CB -0.297 28.499 28.738 0.097 0.000 0.898 17 Q HN 0.534 nan 8.270 nan 0.000 0.430 18 E N 0.319 120.457 120.200 -0.103 0.000 2.085 18 E HA -0.203 4.149 4.350 0.003 0.000 0.194 18 E C 1.978 178.526 176.600 -0.087 0.000 0.994 18 E CA 0.698 57.033 56.400 -0.109 0.000 0.801 18 E CB 0.008 29.641 29.700 -0.111 0.000 0.743 18 E HN 0.159 nan 8.360 nan 0.000 0.453 19 L N 0.852 122.021 121.223 -0.089 0.000 2.013 19 L HA -0.250 4.092 4.340 0.003 0.000 0.212 19 L C 2.361 179.239 176.870 0.013 0.000 1.073 19 L CA 2.114 56.956 54.840 0.003 0.000 0.753 19 L CB -1.163 40.838 42.059 -0.097 0.000 0.890 19 L HN 0.074 nan 8.230 nan 0.000 0.432 20 A N -0.119 122.600 122.820 -0.169 0.000 1.858 20 A HA -0.220 4.102 4.320 0.003 0.000 0.216 20 A C 2.265 179.588 177.584 -0.435 0.000 1.190 20 A CA 1.757 53.601 52.037 -0.322 0.000 0.617 20 A CB -0.517 18.144 19.000 -0.565 0.000 0.827 20 A HN 0.493 nan 8.150 nan 0.000 0.443 21 R N -1.135 119.058 120.500 -0.510 0.000 2.237 21 R HA -0.015 4.327 4.340 0.003 0.000 0.219 21 R C 1.721 177.905 176.300 -0.193 0.000 1.080 21 R CA 1.319 57.203 56.100 -0.360 0.000 0.995 21 R CB -0.620 29.537 30.300 -0.238 0.000 0.875 21 R HN 0.598 nan 8.270 nan 0.000 0.462 22 F N 1.731 121.521 119.950 -0.267 0.000 2.149 22 F HA 0.190 4.719 4.527 0.003 0.000 0.294 22 F C 2.255 177.898 175.800 -0.263 0.000 1.095 22 F CA 0.819 58.680 58.000 -0.231 0.000 1.276 22 F CB -0.533 38.340 39.000 -0.212 0.000 1.023 22 F HN -0.016 nan 8.300 nan 0.000 0.480 23 A N 1.194 123.461 122.820 -0.921 0.000 1.978 23 A HA -0.124 4.198 4.320 0.003 0.000 0.220 23 A C 2.340 179.326 177.584 -0.997 0.000 1.170 23 A CA 1.994 53.431 52.037 -0.999 0.000 0.636 23 A CB -1.269 17.409 19.000 -0.536 0.000 0.810 23 A HN 0.559 nan 8.150 nan 0.000 0.448 24 I N -0.804 119.337 120.570 -0.714 0.000 2.286 24 I HA -0.234 3.938 4.170 0.003 0.000 0.245 24 I C 2.765 178.633 176.117 -0.415 0.000 1.104 24 I CA 1.375 62.327 61.300 -0.579 0.000 1.397 24 I CB -0.451 37.363 38.000 -0.310 0.000 1.072 24 I HN 0.508 nan 8.210 nan 0.000 0.417 25 Q N 1.538 121.128 119.800 -0.350 0.000 2.077 25 Q HA -0.331 4.011 4.340 0.003 0.000 0.206 25 Q C 1.666 177.507 176.000 -0.266 0.000 0.989 25 Q CA 2.768 58.428 55.803 -0.238 0.000 0.853 25 Q CB -0.319 28.340 28.738 -0.130 0.000 0.907 25 Q HN 0.569 nan 8.270 nan 0.000 0.418 26 D N -0.948 119.206 120.400 -0.410 0.000 2.092 26 D HA -0.241 4.401 4.640 0.003 0.000 0.193 26 D C 1.950 178.068 176.300 -0.304 0.000 0.994 26 D CA 1.727 55.496 54.000 -0.385 0.000 0.828 26 D CB -0.500 39.930 40.800 -0.618 0.000 0.963 26 D HN 0.411 nan 8.370 nan 0.000 0.450 27 Y N 1.092 121.042 120.300 -0.585 0.000 2.070 27 Y HA -0.270 4.282 4.550 0.004 0.000 0.280 27 Y C 2.056 177.789 175.900 -0.279 0.000 1.148 27 Y CA 2.312 60.123 58.100 -0.483 0.000 1.125 27 Y CB -0.900 37.124 38.460 -0.726 0.000 0.975 27 Y HN -0.003 nan 8.280 nan 0.000 0.492 28 N N 0.298 118.891 118.700 -0.179 0.000 2.037 28 N HA -0.214 4.528 4.740 0.003 0.000 0.196 28 N C 1.622 177.001 175.510 -0.219 0.000 1.034 28 N CA 2.229 55.146 53.050 -0.221 0.000 0.861 28 N CB -0.380 37.986 38.487 -0.202 0.000 1.039 28 N HN 0.242 nan 8.380 nan 0.000 0.427 29 K N 0.565 120.859 120.400 -0.178 0.000 2.155 29 K HA 0.061 4.383 4.320 0.003 0.000 0.203 29 K C 1.752 178.268 176.600 -0.141 0.000 1.052 29 K CA 0.730 56.937 56.287 -0.133 0.000 0.948 29 K CB -0.034 32.406 32.500 -0.099 0.000 0.728 29 K HN 0.156 nan 8.250 nan 0.000 0.448 30 K N 0.227 120.525 120.400 -0.170 0.000 2.283 30 K HA -0.067 4.255 4.320 0.003 0.000 0.202 30 K C 0.956 177.454 176.600 -0.169 0.000 1.048 30 K CA 0.962 57.164 56.287 -0.143 0.000 0.948 30 K CB 0.347 32.773 32.500 -0.123 0.000 0.742 30 K HN 0.030 nan 8.250 nan 0.000 0.458 31 Q N -0.064 119.573 119.800 -0.271 0.000 2.247 31 Q HA 0.082 4.424 4.340 0.003 0.000 0.211 31 Q C -0.537 175.341 176.000 -0.202 0.000 0.861 31 Q CA 0.107 55.740 55.803 -0.284 0.000 0.949 31 Q CB 0.416 28.829 28.738 -0.542 0.000 1.115 31 Q HN 0.315 nan 8.270 nan 0.000 0.507 32 N N 0.487 119.089 118.700 -0.163 0.000 2.701 32 N HA -0.215 4.527 4.740 0.003 0.000 0.250 32 N C -0.583 174.880 175.510 -0.078 0.000 1.046 32 N CA 0.738 53.728 53.050 -0.100 0.000 0.733 32 N CB -0.767 37.681 38.487 -0.065 0.000 0.973 32 N HN 0.318 nan 8.380 nan 0.000 0.541 33 A N -0.305 122.442 122.820 -0.121 0.000 2.371 33 A HA 0.531 4.853 4.320 0.003 0.000 0.311 33 A C -0.370 177.210 177.584 -0.007 0.000 1.068 33 A CA -0.610 51.395 52.037 -0.053 0.000 0.744 33 A CB 1.137 20.085 19.000 -0.086 0.000 1.239 33 A HN 0.332 nan 8.150 nan 0.000 0.435 34 H N 0.808 119.887 119.070 0.015 0.000 2.603 34 H HA 0.604 5.162 4.556 0.003 0.000 0.370 34 H C -1.562 173.833 175.328 0.111 0.000 1.225 34 H CA 0.483 56.560 56.048 0.048 0.000 1.410 34 H CB 1.341 31.127 29.762 0.040 0.000 1.495 34 H HN 0.560 nan 8.280 nan 0.000 0.602 35 L N 3.044 124.231 121.223 -0.060 0.000 2.751 35 L HA 0.160 4.502 4.340 0.003 0.000 0.261 35 L C -1.176 175.751 176.870 0.094 0.000 0.927 35 L CA -0.238 54.680 54.840 0.130 0.000 0.968 35 L CB 1.610 43.754 42.059 0.142 0.000 1.432 35 L HN 0.664 nan 8.230 nan 0.000 0.439 36 E N 3.879 124.214 120.200 0.224 0.000 2.301 36 E HA 0.338 4.690 4.350 0.003 0.000 0.275 36 E C -1.041 175.684 176.600 0.209 0.000 1.030 36 E CA -0.411 56.118 56.400 0.216 0.000 0.852 36 E CB 1.492 31.301 29.700 0.181 0.000 1.060 36 E HN 0.453 nan 8.360 nan 0.000 0.401 37 F N 2.607 122.589 119.950 0.053 0.000 2.375 37 F HA 0.202 4.731 4.527 0.003 0.000 0.333 37 F C 0.329 176.161 175.800 0.054 0.000 1.104 37 F CA -0.338 57.689 58.000 0.045 0.000 1.149 37 F CB 0.696 39.712 39.000 0.027 0.000 1.190 37 F HN 0.230 nan 8.300 nan 0.000 0.533 38 V N 1.522 120.897 119.914 -0.899 0.000 3.264 38 V HA 0.261 4.383 4.120 0.003 0.000 0.217 38 V C -1.333 174.065 176.094 -1.159 0.000 1.236 38 V CA 0.231 62.084 62.300 -0.745 0.000 1.287 38 V CB 0.546 32.175 31.823 -0.322 0.000 1.241 38 V HN 0.785 nan 8.190 nan 0.000 0.518 39 E N -0.688 118.933 120.200 -0.964 0.000 2.401 39 E HA 0.321 4.673 4.350 0.003 0.000 0.283 39 E C -1.500 175.131 176.600 0.053 0.000 1.053 39 E CA -0.702 55.441 56.400 -0.429 0.000 0.842 39 E CB -0.148 29.443 29.700 -0.181 0.000 1.222 39 E HN 0.082 nan 8.360 nan 0.000 0.429 40 N N 1.687 120.561 118.700 0.289 0.000 2.454 40 N HA 0.096 4.838 4.740 0.003 0.000 0.260 40 N C -0.004 175.571 175.510 0.109 0.000 1.218 40 N CA -0.017 53.167 53.050 0.223 0.000 0.904 40 N CB 0.708 39.310 38.487 0.191 0.000 1.065 40 N HN 0.466 nan 8.380 nan 0.000 0.462 41 L N 2.656 123.929 121.223 0.083 0.000 2.262 41 L HA 0.168 4.510 4.340 0.003 0.000 0.197 41 L C 0.189 177.077 176.870 0.031 0.000 1.073 41 L CA 1.152 56.019 54.840 0.044 0.000 0.800 41 L CB -0.194 41.883 42.059 0.031 0.000 0.987 41 L HN 0.537 nan 8.230 nan 0.000 0.470 42 N N -2.019 116.698 118.700 0.028 0.000 2.242 42 N HA 0.625 5.367 4.740 0.003 0.000 0.292 42 N C -1.570 173.929 175.510 -0.018 0.000 1.125 42 N CA -0.461 52.592 53.050 0.005 0.000 0.783 42 N CB 3.052 41.548 38.487 0.015 0.000 1.558 42 N HN -0.324 nan 8.380 nan 0.000 0.472 43 V N 1.485 121.349 119.914 -0.083 0.000 2.623 43 V HA 0.443 4.565 4.120 0.003 0.000 0.304 43 V C -0.781 175.276 176.094 -0.063 0.000 1.054 43 V CA -0.600 61.612 62.300 -0.147 0.000 0.882 43 V CB 1.706 33.184 31.823 -0.576 0.000 1.002 43 V HN 0.593 nan 8.190 nan 0.000 0.424 44 K N 3.387 123.839 120.400 0.087 0.000 2.371 44 K HA 0.704 5.026 4.320 0.003 0.000 0.251 44 K C -1.048 175.652 176.600 0.166 0.000 0.934 44 K CA -0.797 55.573 56.287 0.137 0.000 0.798 44 K CB 3.058 35.673 32.500 0.192 0.000 1.204 44 K HN 0.680 nan 8.250 nan 0.000 0.427 45 E N 1.710 121.954 120.200 0.074 0.000 2.212 45 E HA 0.263 4.615 4.350 0.003 0.000 0.268 45 E C -1.211 175.400 176.600 0.019 0.000 0.902 45 E CA -0.769 55.582 56.400 -0.083 0.000 0.779 45 E CB 2.617 32.217 29.700 -0.166 0.000 1.172 45 E HN 0.319 nan 8.360 nan 0.000 0.409 46 Q N 1.736 121.515 119.800 -0.034 0.000 2.309 46 Q HA 0.302 4.644 4.340 0.003 0.000 0.273 46 Q C -1.645 174.367 176.000 0.020 0.000 1.040 46 Q CA -0.703 55.139 55.803 0.065 0.000 0.834 46 Q CB 2.141 31.024 28.738 0.241 0.000 1.345 46 Q HN 0.396 nan 8.270 nan 0.000 0.414 47 V N 4.258 124.200 119.914 0.046 0.000 2.405 47 V HA 0.166 4.288 4.120 0.003 0.000 0.264 47 V C 0.603 176.757 176.094 0.099 0.000 1.048 47 V CA -0.039 62.299 62.300 0.064 0.000 0.966 47 V CB 0.562 32.416 31.823 0.052 0.000 1.015 47 V HN 0.702 nan 8.190 nan 0.000 0.477 48 V N 4.027 124.033 119.914 0.153 0.000 4.168 48 V HA 0.542 4.664 4.120 0.003 0.000 0.181 48 V C 1.144 177.379 176.094 0.234 0.000 1.177 48 V CA 0.508 62.922 62.300 0.190 0.000 1.470 48 V CB 0.558 32.527 31.823 0.243 0.000 1.783 48 V HN 0.826 nan 8.190 nan 0.000 0.431 49 A N -0.993 122.067 122.820 0.400 0.000 3.129 49 A HA 0.740 5.062 4.320 0.003 0.000 0.282 49 A C 0.223 178.112 177.584 0.508 0.000 0.948 49 A CA 0.611 52.881 52.037 0.389 0.000 1.027 49 A CB 0.140 19.362 19.000 0.370 0.000 1.123 49 A HN 1.317 nan 8.150 nan 0.000 0.485 50 G N -0.085 108.951 108.800 0.393 0.000 2.061 50 G HA2 0.250 4.212 3.960 0.003 0.000 0.059 50 G HA3 0.250 4.212 3.960 0.003 0.000 0.059 50 G C -0.912 174.125 174.900 0.228 0.000 1.013 50 G CA 0.113 45.402 45.100 0.315 0.000 1.185 50 G HN 1.093 nan 8.290 nan 0.000 0.410 51 I N -0.196 120.460 120.570 0.144 0.000 2.918 51 I HA 0.743 4.915 4.170 0.003 0.000 0.301 51 I C -1.722 174.461 176.117 0.111 0.000 1.312 51 I CA -1.107 60.233 61.300 0.067 0.000 1.007 51 I CB 2.110 40.073 38.000 -0.062 0.000 1.281 51 I HN 0.763 nan 8.210 nan 0.000 0.440 52 M N 6.241 125.817 119.600 -0.040 0.000 2.190 52 M HA 0.494 4.976 4.480 0.003 0.000 0.312 52 M C -2.124 173.922 176.300 -0.423 0.000 0.990 52 M CA -0.138 55.096 55.300 -0.110 0.000 0.927 52 M CB 1.226 33.714 32.600 -0.187 0.000 1.571 52 M HN 0.367 nan 8.290 nan 0.000 0.427 53 Y N 4.111 124.275 120.300 -0.227 0.000 2.360 53 Y HA 0.478 5.030 4.550 0.003 0.000 0.337 53 Y C -1.222 174.503 175.900 -0.291 0.000 1.039 53 Y CA -0.093 57.886 58.100 -0.202 0.000 1.109 53 Y CB 1.203 39.651 38.460 -0.020 0.000 1.201 53 Y HN 0.538 nan 8.280 nan 0.000 0.458 54 Y N 4.062 124.481 120.300 0.199 0.000 2.721 54 Y HA 0.468 5.020 4.550 0.003 0.000 0.328 54 Y C -0.429 175.524 175.900 0.089 0.000 1.003 54 Y CA -0.598 57.572 58.100 0.118 0.000 1.275 54 Y CB 0.420 38.920 38.460 0.068 0.000 1.097 54 Y HN 0.384 nan 8.280 nan 0.000 0.514 55 I N 3.319 124.007 120.570 0.197 0.000 2.328 55 I HA 0.223 4.395 4.170 0.003 0.000 0.287 55 I C 0.240 176.424 176.117 0.112 0.000 1.012 55 I CA -0.627 60.742 61.300 0.115 0.000 1.195 55 I CB 1.428 39.474 38.000 0.076 0.000 1.350 55 I HN 0.474 nan 8.210 nan 0.000 0.464 56 T N 6.917 121.523 114.554 0.087 0.000 2.837 56 T HA 0.767 5.119 4.350 0.003 0.000 0.285 56 T C -0.631 174.129 174.700 0.100 0.000 0.984 56 T CA -0.588 61.555 62.100 0.073 0.000 1.049 56 T CB 1.049 69.939 68.868 0.037 0.000 0.947 56 T HN 0.518 nan 8.240 nan 0.000 0.472 57 L N 1.291 122.595 121.223 0.134 0.000 2.493 57 L HA 0.906 5.248 4.340 0.003 0.000 0.265 57 L C -0.453 176.543 176.870 0.209 0.000 0.954 57 L CA -1.474 53.499 54.840 0.221 0.000 0.844 57 L CB 1.452 43.712 42.059 0.335 0.000 1.302 57 L HN 0.791 nan 8.230 nan 0.000 0.405 58 A N 2.694 125.598 122.820 0.140 0.000 2.366 58 A HA 0.883 5.205 4.320 0.003 0.000 0.272 58 A C 0.174 177.803 177.584 0.076 0.000 1.135 58 A CA 0.241 52.322 52.037 0.074 0.000 0.804 58 A CB 0.725 19.718 19.000 -0.011 0.000 1.064 58 A HN 1.369 nan 8.150 nan 0.000 0.499 59 A N 2.507 125.414 122.820 0.144 0.000 2.402 59 A HA 0.646 4.968 4.320 0.003 0.000 0.291 59 A C 0.006 177.680 177.584 0.150 0.000 1.051 59 A CA -0.104 52.041 52.037 0.181 0.000 0.716 59 A CB 0.610 19.795 19.000 0.309 0.000 1.223 59 A HN 1.438 nan 8.150 nan 0.000 0.425 60 T N 0.330 114.942 114.554 0.098 0.000 2.737 60 T HA 0.418 4.770 4.350 0.003 0.000 0.296 60 T C -0.181 174.604 174.700 0.142 0.000 0.922 60 T CA -0.310 61.848 62.100 0.096 0.000 1.079 60 T CB 0.525 69.427 68.868 0.057 0.000 0.892 60 T HN 0.583 nan 8.240 nan 0.000 0.514 61 D N 2.196 122.689 120.400 0.154 0.000 2.389 61 D HA 0.038 4.680 4.640 0.003 0.000 0.247 61 D C 0.919 177.297 176.300 0.130 0.000 1.128 61 D CA -0.371 53.734 54.000 0.175 0.000 0.884 61 D CB 0.670 41.575 40.800 0.175 0.000 1.194 61 D HN 0.513 nan 8.370 nan 0.000 0.441 62 D N 2.846 123.335 120.400 0.149 0.000 2.411 62 D HA -0.128 4.514 4.640 0.003 0.000 0.226 62 D C 0.959 177.303 176.300 0.073 0.000 0.988 62 D CA 0.393 54.456 54.000 0.105 0.000 0.938 62 D CB 0.119 40.989 40.800 0.117 0.000 0.883 62 D HN 0.464 nan 8.370 nan 0.000 0.525 63 A N 0.303 123.169 122.820 0.077 0.000 2.261 63 A HA 0.305 4.627 4.320 0.003 0.000 0.208 63 A C 1.678 179.286 177.584 0.041 0.000 1.223 63 A CA 0.742 52.812 52.037 0.055 0.000 0.833 63 A CB -0.338 18.697 19.000 0.058 0.000 0.830 63 A HN 0.240 nan 8.150 nan 0.000 0.483 64 G N 0.098 108.924 108.800 0.042 0.000 2.182 64 G HA2 -0.254 3.708 3.960 0.003 0.000 0.248 64 G HA3 -0.254 3.708 3.960 0.003 0.000 0.248 64 G C -0.102 174.816 174.900 0.029 0.000 1.042 64 G CA 0.508 45.626 45.100 0.031 0.000 0.775 64 G HN 1.196 nan 8.290 nan 0.000 0.501 65 K N -0.801 119.623 120.400 0.040 0.000 2.535 65 K HA 0.628 4.950 4.320 0.003 0.000 0.250 65 K C -0.378 176.246 176.600 0.040 0.000 0.948 65 K CA -1.231 55.076 56.287 0.032 0.000 0.796 65 K CB 2.156 34.672 32.500 0.026 0.000 1.216 65 K HN 0.064 nan 8.250 nan 0.000 0.432 66 K N 3.236 123.649 120.400 0.022 0.000 2.383 66 K HA 0.073 4.395 4.320 0.003 0.000 0.286 66 K C -0.707 175.896 176.600 0.006 0.000 1.051 66 K CA -0.167 56.133 56.287 0.022 0.000 0.974 66 K CB 0.549 33.049 32.500 0.001 0.000 0.968 66 K HN 0.494 nan 8.250 nan 0.000 0.475 67 K N 5.191 125.609 120.400 0.030 0.000 2.182 67 K HA 0.372 4.694 4.320 0.003 0.000 0.262 67 K C -0.068 176.487 176.600 -0.076 0.000 0.957 67 K CA -0.618 55.633 56.287 -0.059 0.000 0.842 67 K CB 1.558 34.068 32.500 0.016 0.000 1.099 67 K HN 0.543 nan 8.250 nan 0.000 0.438 68 I N 3.823 124.263 120.570 -0.216 0.000 2.330 68 I HA 0.226 4.398 4.170 0.003 0.000 0.286 68 I C -0.511 175.439 176.117 -0.278 0.000 1.025 68 I CA -0.780 60.434 61.300 -0.144 0.000 1.197 68 I CB 0.255 38.190 38.000 -0.108 0.000 1.358 68 I HN 0.407 nan 8.210 nan 0.000 0.467 69 Y N 5.299 125.493 120.300 -0.178 0.000 2.432 69 Y HA 0.468 5.020 4.550 0.003 0.000 0.322 69 Y C 0.466 176.216 175.900 -0.250 0.000 1.246 69 Y CA -0.499 57.383 58.100 -0.365 0.000 1.268 69 Y CB 1.120 39.155 38.460 -0.710 0.000 1.276 69 Y HN 0.308 nan 8.280 nan 0.000 0.499 70 K N 1.714 122.039 120.400 -0.125 0.000 2.640 70 K HA 0.639 4.961 4.320 0.003 0.000 0.245 70 K C -1.668 174.916 176.600 -0.026 0.000 0.962 70 K CA -0.331 55.934 56.287 -0.037 0.000 0.896 70 K CB 1.108 33.587 32.500 -0.035 0.000 1.147 70 K HN 0.765 nan 8.250 nan 0.000 0.445 71 A N 3.983 126.850 122.820 0.078 0.000 2.312 71 A HA 0.635 4.957 4.320 0.003 0.000 0.326 71 A C -0.747 176.952 177.584 0.191 0.000 1.172 71 A CA -0.564 51.587 52.037 0.191 0.000 0.821 71 A CB 0.670 19.834 19.000 0.273 0.000 1.166 71 A HN 0.615 nan 8.150 nan 0.000 0.493 72 K N 1.774 122.289 120.400 0.191 0.000 2.502 72 K HA 0.575 4.897 4.320 0.003 0.000 0.254 72 K C -1.658 175.030 176.600 0.147 0.000 0.947 72 K CA -0.022 56.360 56.287 0.158 0.000 0.834 72 K CB 1.711 34.321 32.500 0.183 0.000 1.112 72 K HN 0.624 nan 8.250 nan 0.000 0.427 73 I N 1.975 122.640 120.570 0.158 0.000 2.447 73 I HA 0.245 4.417 4.170 0.003 0.000 0.287 73 I C -0.928 175.373 176.117 0.307 0.000 1.023 73 I CA -0.759 60.673 61.300 0.221 0.000 1.083 73 I CB 1.159 39.286 38.000 0.212 0.000 1.245 73 I HN 0.550 nan 8.210 nan 0.000 0.434 74 W N 8.248 129.610 121.300 0.103 0.000 2.416 74 W HA 0.547 5.209 4.660 0.003 0.000 0.318 74 W C -1.014 175.582 176.519 0.128 0.000 1.150 74 W CA -0.667 56.748 57.345 0.117 0.000 1.392 74 W CB 0.642 30.189 29.460 0.146 0.000 1.311 74 W HN 0.144 nan 8.180 nan 0.000 0.436 75 V N 7.396 127.294 119.914 -0.027 0.000 2.427 75 V HA 0.324 4.446 4.120 0.003 0.000 0.286 75 V C 0.118 176.016 176.094 -0.327 0.000 1.034 75 V CA -1.009 61.207 62.300 -0.141 0.000 0.893 75 V CB 1.534 33.454 31.823 0.163 0.000 0.982 75 V HN 0.255 nan 8.190 nan 0.000 0.452 76 K N 3.398 123.541 120.400 -0.428 0.000 2.562 76 K HA 0.267 4.589 4.320 0.003 0.000 0.206 76 K C 0.599 176.833 176.600 -0.611 0.000 1.033 76 K CA -0.265 55.645 56.287 -0.628 0.000 1.029 76 K CB 1.419 33.370 32.500 -0.915 0.000 1.393 76 K HN 0.729 nan 8.250 nan 0.000 0.539 77 E N 2.656 122.685 120.200 -0.284 0.000 2.048 77 E HA -0.220 4.132 4.350 0.003 0.000 0.202 77 E C 1.515 178.042 176.600 -0.123 0.000 1.021 77 E CA 2.294 58.626 56.400 -0.113 0.000 0.825 77 E CB 0.059 29.799 29.700 0.067 0.000 0.756 77 E HN 0.711 nan 8.360 nan 0.000 0.454 78 W N 0.673 121.947 121.300 -0.044 0.000 2.424 78 W HA -0.130 4.532 4.660 0.003 0.000 0.264 78 W C 1.528 178.021 176.519 -0.044 0.000 1.229 78 W CA 1.171 58.492 57.345 -0.040 0.000 1.208 78 W CB -0.509 28.930 29.460 -0.035 0.000 1.127 78 W HN 0.232 nan 8.180 nan 0.000 0.588 79 E N 1.083 120.818 120.200 -0.775 0.000 2.094 79 E HA -0.130 4.222 4.350 0.003 0.000 0.193 79 E C 1.272 177.667 176.600 -0.343 0.000 0.950 79 E CA 1.762 57.722 56.400 -0.734 0.000 0.842 79 E CB 0.226 29.158 29.700 -1.279 0.000 0.816 79 E HN 0.179 nan 8.360 nan 0.000 0.465 80 D N -2.037 118.159 120.400 -0.340 0.000 3.221 80 D HA -0.141 4.501 4.640 0.003 0.000 0.622 80 D C 0.080 176.255 176.300 -0.208 0.000 0.388 80 D CA -0.316 53.561 54.000 -0.205 0.000 1.080 80 D CB -1.304 39.417 40.800 -0.132 0.000 1.329 80 D HN 0.140 nan 8.370 nan 0.000 0.272 81 F N 3.076 122.773 119.950 -0.421 0.000 2.496 81 F HA 0.451 4.980 4.527 0.003 0.000 0.344 81 F C 0.342 175.911 175.800 -0.385 0.000 1.155 81 F CA 0.546 58.310 58.000 -0.395 0.000 1.302 81 F CB 0.594 39.323 39.000 -0.452 0.000 1.159 81 F HN 0.015 nan 8.300 nan 0.000 0.595 82 K N 3.406 123.049 120.400 -1.262 0.000 2.616 82 K HA 0.422 4.744 4.320 0.003 0.000 0.255 82 K C -1.811 174.268 176.600 -0.868 0.000 0.995 82 K CA -1.183 54.574 56.287 -0.883 0.000 0.860 82 K CB 1.696 33.714 32.500 -0.803 0.000 1.264 82 K HN 0.377 nan 8.250 nan 0.000 0.451 83 K N 2.369 122.547 120.400 -0.371 0.000 2.450 83 K HA 0.276 4.598 4.320 0.003 0.000 0.257 83 K C -1.103 175.613 176.600 0.194 0.000 0.953 83 K CA -0.725 55.570 56.287 0.012 0.000 0.844 83 K CB 1.865 34.619 32.500 0.424 0.000 1.103 83 K HN 0.519 nan 8.250 nan 0.000 0.429 84 V N 5.888 125.878 119.914 0.127 0.000 2.415 84 V HA 0.029 4.151 4.120 0.003 0.000 0.267 84 V C 1.047 177.204 176.094 0.105 0.000 1.042 84 V CA -0.141 62.195 62.300 0.060 0.000 1.000 84 V CB 1.002 32.732 31.823 -0.155 0.000 1.015 84 V HN 0.722 nan 8.190 nan 0.000 0.478 85 V N 3.858 123.858 119.914 0.143 0.000 2.725 85 V HA 0.119 4.241 4.120 0.003 0.000 0.247 85 V C 0.871 177.035 176.094 0.116 0.000 1.058 85 V CA 1.245 63.619 62.300 0.123 0.000 1.080 85 V CB 0.162 32.057 31.823 0.119 0.000 0.713 85 V HN 0.947 nan 8.190 nan 0.000 0.465 86 E N -1.159 119.127 120.200 0.144 0.000 2.352 86 E HA 0.341 4.693 4.350 0.003 0.000 0.280 86 E C -2.005 174.732 176.600 0.229 0.000 0.930 86 E CA -0.644 55.849 56.400 0.155 0.000 0.765 86 E CB 2.319 32.099 29.700 0.134 0.000 1.219 86 E HN 0.076 nan 8.360 nan 0.000 0.434 87 F N 5.280 125.259 119.950 0.048 0.000 2.949 87 F HA 0.335 4.864 4.527 0.003 0.000 0.376 87 F C -1.012 174.855 175.800 0.112 0.000 1.205 87 F CA -0.448 57.572 58.000 0.033 0.000 1.155 87 F CB 0.514 39.481 39.000 -0.055 0.000 1.495 87 F HN 0.340 nan 8.300 nan 0.000 0.551 88 K N 3.557 123.827 120.400 -0.215 0.000 2.313 88 K HA 0.790 5.112 4.320 0.003 0.000 0.235 88 K C -2.002 174.433 176.600 -0.275 0.000 1.035 88 K CA -1.175 55.026 56.287 -0.143 0.000 0.868 88 K CB 2.402 34.862 32.500 -0.067 0.000 1.232 88 K HN 0.437 nan 8.250 nan 0.000 0.459 89 L N 1.361 122.385 121.223 -0.333 0.000 2.334 89 L HA 0.563 4.905 4.340 0.003 0.000 0.276 89 L C -0.800 175.861 176.870 -0.348 0.000 1.014 89 L CA -0.465 54.017 54.840 -0.597 0.000 0.815 89 L CB 1.841 43.530 42.059 -0.616 0.000 1.268 89 L HN 0.712 nan 8.230 nan 0.000 0.428 90 V N 0.000 119.715 119.914 -0.331 0.000 2.409 90 V HA 0.000 4.122 4.120 0.003 0.000 0.244 90 V CA 0.000 62.183 62.300 -0.195 0.000 1.235 90 V CB 0.000 31.736 31.823 -0.145 0.000 1.184 90 V HN 0.000 nan 8.190 nan 0.000 0.556