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 1ix2_1_B DATA FIRST_RESID 2 DATA SEQUENCE HPELKSSVPQ ADSAVAAPEK IQLNFSENLT VKFSGAKLTX TGXKGXSSHS DATA SEQUENCE PXPVAAKVAP GADPKSXVII PREPLPAGTY RVDWRAVSSD THPITGNYTF DATA SEQUENCE TVK 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 2 H HA 0.000 nan 4.556 nan 0.000 0.296 2 H C 0.000 175.367 175.328 0.065 0.000 0.993 2 H CA 0.000 56.073 56.048 0.041 0.000 1.023 2 H CB 0.000 29.767 29.762 0.008 0.000 1.292 3 P HA 0.211 nan 4.420 nan 0.000 0.271 3 P C -0.657 176.803 177.300 0.266 0.000 1.218 3 P CA -0.043 63.163 63.100 0.176 0.000 0.780 3 P CB 1.548 33.267 31.700 0.031 0.000 0.901 4 E N 0.963 121.331 120.200 0.279 0.000 2.272 4 E HA 0.316 4.666 4.350 0.001 0.000 0.269 4 E C -0.872 175.825 176.600 0.161 0.000 0.877 4 E CA -1.190 55.361 56.400 0.253 0.000 0.755 4 E CB 1.917 31.708 29.700 0.151 0.000 1.192 4 E HN 0.265 nan 8.360 nan 0.000 0.422 5 L N 3.460 124.672 121.223 -0.018 0.000 2.456 5 L HA 0.075 4.415 4.340 0.001 0.000 0.277 5 L C 0.662 177.349 176.870 -0.305 0.000 1.124 5 L CA 0.813 55.341 54.840 -0.521 0.000 0.880 5 L CB 0.130 41.808 42.059 -0.635 0.000 1.192 5 L HN 0.527 nan 8.230 nan 0.000 0.463 6 K N 2.181 122.379 120.400 -0.336 0.000 2.166 6 K HA 0.148 4.468 4.320 0.001 0.000 0.201 6 K C 0.187 176.651 176.600 -0.227 0.000 1.052 6 K CA 0.928 57.093 56.287 -0.204 0.000 0.969 6 K CB 0.157 32.567 32.500 -0.150 0.000 0.761 6 K HN 0.813 nan 8.250 nan 0.000 0.459 7 S N -0.550 114.959 115.700 -0.319 0.000 2.615 7 S HA 0.427 4.897 4.470 0.001 0.000 0.268 7 S C -1.120 173.267 174.600 -0.354 0.000 1.146 7 S CA -1.006 57.021 58.200 -0.287 0.000 0.818 7 S CB 1.789 64.867 63.200 -0.203 0.000 1.111 7 S HN 0.113 nan 8.310 nan 0.000 0.465 8 S N -0.445 115.061 115.700 -0.322 0.000 2.579 8 S HA 0.824 5.295 4.470 0.001 0.000 0.272 8 S C -1.599 172.863 174.600 -0.229 0.000 1.141 8 S CA -0.819 57.204 58.200 -0.294 0.000 0.843 8 S CB 1.440 64.411 63.200 -0.381 0.000 1.122 8 S HN 1.474 nan 8.310 nan 0.000 0.468 9 V N 2.040 121.853 119.914 -0.168 0.000 2.488 9 V HA 0.476 4.596 4.120 0.001 0.000 0.293 9 V C -2.742 173.237 176.094 -0.193 0.000 1.027 9 V CA -1.704 60.496 62.300 -0.166 0.000 0.862 9 V CB 1.433 33.176 31.823 -0.132 0.000 1.008 9 V HN 0.798 nan 8.190 nan 0.000 0.428 10 P HA 0.093 nan 4.420 nan 0.000 0.269 10 P C -0.443 176.727 177.300 -0.217 0.000 1.209 10 P CA -0.002 62.902 63.100 -0.328 0.000 0.776 10 P CB 0.504 31.778 31.700 -0.710 0.000 0.876 11 Q N 2.455 122.149 119.800 -0.175 0.000 2.373 11 Q HA 0.392 4.732 4.340 0.001 0.000 0.255 11 Q C -0.446 175.457 176.000 -0.163 0.000 0.980 11 Q CA -0.731 54.945 55.803 -0.211 0.000 0.882 11 Q CB 0.524 29.182 28.738 -0.133 0.000 1.249 11 Q HN 0.516 nan 8.270 nan 0.000 0.438 12 A N 3.567 126.188 122.820 -0.331 0.000 2.540 12 A HA 0.038 4.358 4.320 0.001 0.000 0.239 12 A C -0.006 177.621 177.584 0.071 0.000 1.061 12 A CA 0.544 52.513 52.037 -0.114 0.000 0.758 12 A CB 0.010 18.904 19.000 -0.176 0.000 0.991 12 A HN 1.042 nan 8.150 nan 0.000 0.502 13 D N -0.015 120.504 120.400 0.200 0.000 2.870 13 D HA -0.153 4.488 4.640 0.001 0.000 0.228 13 D C 0.307 176.683 176.300 0.126 0.000 1.147 13 D CA 1.607 55.697 54.000 0.150 0.000 0.757 13 D CB -1.790 39.065 40.800 0.091 0.000 1.091 13 D HN 0.932 nan 8.370 nan 0.000 0.429 14 S N -1.535 114.266 115.700 0.167 0.000 2.664 14 S HA 0.813 5.283 4.470 0.001 0.000 0.304 14 S C -0.183 174.523 174.600 0.177 0.000 1.099 14 S CA -0.303 57.972 58.200 0.126 0.000 1.003 14 S CB 3.002 66.246 63.200 0.073 0.000 1.092 14 S HN 0.429 nan 8.310 nan 0.000 0.525 15 A N 1.038 123.934 122.820 0.127 0.000 2.319 15 A HA 0.763 5.083 4.320 0.001 0.000 0.310 15 A C -0.195 177.455 177.584 0.110 0.000 1.152 15 A CA -0.633 51.487 52.037 0.138 0.000 0.783 15 A CB 0.514 19.571 19.000 0.095 0.000 1.184 15 A HN 1.844 nan 8.150 nan 0.000 0.474 16 V N -0.793 119.203 119.914 0.136 0.000 3.160 16 V HA 0.967 5.088 4.120 0.001 0.000 0.310 16 V C 0.316 176.460 176.094 0.082 0.000 1.181 16 V CA -0.628 61.719 62.300 0.079 0.000 1.047 16 V CB 1.073 32.913 31.823 0.029 0.000 1.068 16 V HN 1.733 nan 8.190 nan 0.000 0.441 17 A N 1.095 123.941 122.820 0.044 0.000 2.366 17 A HA 0.771 5.091 4.320 0.001 0.000 0.249 17 A C 0.893 178.501 177.584 0.040 0.000 1.084 17 A CA 0.086 52.147 52.037 0.041 0.000 0.794 17 A CB 0.030 19.043 19.000 0.021 0.000 1.034 17 A HN 2.489 nan 8.150 nan 0.000 0.491 18 A N 3.140 125.985 122.820 0.042 0.000 2.573 18 A HA 0.423 4.743 4.320 0.001 0.000 0.250 18 A C -1.607 175.973 177.584 -0.007 0.000 1.049 18 A CA -0.366 51.687 52.037 0.027 0.000 0.767 18 A CB -0.813 18.200 19.000 0.021 0.000 0.965 18 A HN 0.666 nan 8.150 nan 0.000 0.514 19 P HA 0.211 nan 4.420 nan 0.000 0.278 19 P C 0.148 177.417 177.300 -0.051 0.000 1.238 19 P CA -0.290 62.769 63.100 -0.069 0.000 0.794 19 P CB 1.138 32.749 31.700 -0.148 0.000 0.955 20 E N 0.991 121.165 120.200 -0.043 0.000 2.208 20 E HA -0.064 4.287 4.350 0.001 0.000 0.193 20 E C 0.842 177.424 176.600 -0.030 0.000 0.988 20 E CA 0.962 57.344 56.400 -0.029 0.000 0.828 20 E CB 0.143 29.829 29.700 -0.024 0.000 0.763 20 E HN 0.457 nan 8.360 nan 0.000 0.478 21 K N 0.202 120.576 120.400 -0.043 0.000 2.579 21 K HA 0.313 4.633 4.320 0.001 0.000 0.284 21 K C -1.471 175.093 176.600 -0.058 0.000 0.990 21 K CA -0.628 55.639 56.287 -0.035 0.000 0.880 21 K CB 0.816 33.303 32.500 -0.022 0.000 1.488 21 K HN -0.107 nan 8.250 nan 0.000 0.425 22 I N 1.661 122.209 120.570 -0.037 0.000 2.362 22 I HA 0.206 4.376 4.170 0.001 0.000 0.289 22 I C -0.549 175.557 176.117 -0.018 0.000 0.994 22 I CA -0.814 60.457 61.300 -0.049 0.000 1.158 22 I CB 1.899 39.896 38.000 -0.005 0.000 1.315 22 I HN 0.558 nan 8.210 nan 0.000 0.451 23 Q N 7.296 127.069 119.800 -0.045 0.000 2.290 23 Q HA 0.577 4.917 4.340 0.001 0.000 0.259 23 Q C -1.692 174.262 176.000 -0.076 0.000 0.941 23 Q CA -0.198 55.578 55.803 -0.046 0.000 0.912 23 Q CB 1.391 30.090 28.738 -0.065 0.000 1.244 23 Q HN 0.603 nan 8.270 nan 0.000 0.441 24 L N 4.277 125.456 121.223 -0.073 0.000 2.298 24 L HA 0.567 4.908 4.340 0.001 0.000 0.284 24 L C -0.594 176.082 176.870 -0.324 0.000 1.013 24 L CA -0.807 53.888 54.840 -0.241 0.000 0.824 24 L CB 1.439 43.424 42.059 -0.124 0.000 1.221 24 L HN 0.596 nan 8.230 nan 0.000 0.418 25 N N 3.717 122.108 118.700 -0.515 0.000 2.424 25 N HA 0.536 5.276 4.740 0.001 0.000 0.271 25 N C -0.908 174.235 175.510 -0.613 0.000 0.985 25 N CA -0.255 52.572 53.050 -0.372 0.000 0.921 25 N CB 1.969 40.316 38.487 -0.232 0.000 1.149 25 N HN 0.233 nan 8.380 nan 0.000 0.492 26 F N -0.163 119.705 119.950 -0.136 0.000 2.572 26 F HA 0.271 4.798 4.527 0.001 0.000 0.342 26 F C 1.944 177.701 175.800 -0.073 0.000 1.064 26 F CA -0.848 57.075 58.000 -0.129 0.000 1.008 26 F CB 0.906 39.830 39.000 -0.127 0.000 1.303 26 F HN 0.391 nan 8.300 nan 0.000 0.492 27 S N -1.742 114.050 115.700 0.154 0.000 2.527 27 S HA 0.159 4.630 4.470 0.001 0.000 0.222 27 S C 0.082 174.729 174.600 0.078 0.000 0.985 27 S CA 0.245 58.493 58.200 0.080 0.000 0.921 27 S CB -0.272 62.968 63.200 0.066 0.000 0.772 27 S HN 0.534 nan 8.310 nan 0.000 0.529 28 E N 1.444 121.707 120.200 0.105 0.000 2.369 28 E HA 0.395 4.746 4.350 0.001 0.000 0.270 28 E C -1.144 175.489 176.600 0.055 0.000 0.909 28 E CA -0.859 55.580 56.400 0.065 0.000 0.775 28 E CB 0.827 30.563 29.700 0.060 0.000 1.270 28 E HN 0.142 nan 8.360 nan 0.000 0.445 29 N N 1.223 119.942 118.700 0.032 0.000 2.458 29 N HA 0.093 4.834 4.740 0.001 0.000 0.258 29 N C -0.132 175.378 175.510 -0.001 0.000 1.219 29 N CA 0.297 53.357 53.050 0.017 0.000 0.902 29 N CB 0.510 39.002 38.487 0.008 0.000 1.076 29 N HN 0.265 nan 8.380 nan 0.000 0.455 30 L N 1.227 122.438 121.223 -0.020 0.000 2.334 30 L HA 0.256 4.596 4.340 0.001 0.000 0.277 30 L C 0.759 177.595 176.870 -0.056 0.000 1.075 30 L CA -0.401 54.403 54.840 -0.060 0.000 0.804 30 L CB 0.942 42.943 42.059 -0.096 0.000 1.174 30 L HN 0.349 nan 8.230 nan 0.000 0.438 31 T N 2.021 116.541 114.554 -0.057 0.000 3.151 31 T HA 0.112 4.463 4.350 0.001 0.000 0.332 31 T C 1.429 176.061 174.700 -0.113 0.000 1.245 31 T CA -0.386 61.649 62.100 -0.107 0.000 1.019 31 T CB 0.628 69.445 68.868 -0.085 0.000 1.109 31 T HN 0.354 nan 8.240 nan 0.000 0.621 32 V N 3.495 123.347 119.914 -0.103 0.000 2.380 32 V HA -0.269 3.851 4.120 0.001 0.000 0.251 32 V C 2.580 178.635 176.094 -0.066 0.000 1.063 32 V CA 1.814 64.075 62.300 -0.065 0.000 1.055 32 V CB -0.549 31.245 31.823 -0.047 0.000 0.657 32 V HN 0.825 nan 8.190 nan 0.000 0.455 33 K N -0.123 120.174 120.400 -0.173 0.000 2.360 33 K HA -0.134 4.186 4.320 0.001 0.000 0.201 33 K C 1.669 178.287 176.600 0.031 0.000 1.046 33 K CA 1.938 58.125 56.287 -0.166 0.000 0.945 33 K CB -0.388 31.900 32.500 -0.353 0.000 0.750 33 K HN 0.520 nan 8.250 nan 0.000 0.464 34 F N 1.048 120.994 119.950 -0.007 0.000 2.682 34 F HA 0.247 4.774 4.527 0.000 0.000 0.308 34 F C 0.384 176.181 175.800 -0.006 0.000 1.093 34 F CA -1.187 56.808 58.000 -0.008 0.000 1.244 34 F CB 0.881 39.874 39.000 -0.011 0.000 1.052 34 F HN -0.096 nan 8.300 nan 0.000 0.573 35 S N -0.372 115.418 115.700 0.151 0.000 2.747 35 S HA 0.878 5.349 4.470 0.001 0.000 0.300 35 S C 0.191 174.847 174.600 0.094 0.000 1.121 35 S CA -0.472 57.783 58.200 0.091 0.000 0.995 35 S CB 1.940 65.147 63.200 0.012 0.000 1.113 35 S HN 0.308 nan 8.310 nan 0.000 0.547 36 G N -0.829 108.038 108.800 0.111 0.000 2.349 36 G HA2 0.667 4.627 3.960 0.001 0.000 0.294 36 G HA3 0.667 4.627 3.960 0.001 0.000 0.294 36 G C -1.998 173.003 174.900 0.169 0.000 1.380 36 G CA 0.017 45.188 45.100 0.118 0.000 0.811 36 G HN 1.105 nan 8.290 nan 0.000 0.519 37 A N -0.418 122.490 122.820 0.148 0.000 2.608 37 A HA 0.891 5.211 4.320 0.001 0.000 0.292 37 A C -0.945 176.710 177.584 0.118 0.000 1.066 37 A CA -0.057 52.086 52.037 0.177 0.000 0.676 37 A CB 1.792 20.931 19.000 0.231 0.000 1.277 37 A HN 1.588 nan 8.150 nan 0.000 0.413 38 K N 0.228 120.691 120.400 0.105 0.000 2.477 38 K HA 0.864 5.184 4.320 0.001 0.000 0.255 38 K C -1.849 174.794 176.600 0.072 0.000 0.952 38 K CA -0.786 55.545 56.287 0.073 0.000 0.826 38 K CB 2.109 34.638 32.500 0.047 0.000 1.331 38 K HN 0.723 nan 8.250 nan 0.000 0.437 39 L N 0.990 122.255 121.223 0.070 0.000 2.365 39 L HA 0.581 4.921 4.340 0.001 0.000 0.273 39 L C -1.242 175.676 176.870 0.079 0.000 1.000 39 L CA 0.317 55.209 54.840 0.086 0.000 0.819 39 L CB 2.329 44.454 42.059 0.110 0.000 1.284 39 L HN 0.949 nan 8.230 nan 0.000 0.418 49 S N 1.178 116.899 115.700 0.036 0.000 2.603 49 S HA 0.168 4.638 4.470 0.001 0.000 0.220 49 S C 0.444 174.896 174.600 -0.247 0.000 0.967 49 S CA 0.615 58.763 58.200 -0.086 0.000 0.920 49 S CB -0.493 62.652 63.200 -0.092 0.000 0.773 49 S HN 0.758 nan 8.310 nan 0.000 0.529 50 H N 0.718 119.767 119.070 -0.036 0.000 2.510 50 H HA 0.492 5.048 4.556 0.001 0.000 0.266 50 H C -0.530 174.777 175.328 -0.035 0.000 1.146 50 H CA -0.385 55.643 56.048 -0.033 0.000 0.993 50 H CB 0.578 30.325 29.762 -0.026 0.000 1.727 50 H HN 0.233 nan 8.280 nan 0.000 0.590 51 S N 2.534 118.246 115.700 0.021 0.000 2.128 51 S HA 0.188 4.658 4.470 0.001 0.000 0.157 51 S C -1.858 172.720 174.600 -0.036 0.000 1.650 51 S CA -1.100 57.101 58.200 0.002 0.000 1.269 51 S CB 0.619 63.823 63.200 0.005 0.000 1.227 51 S HN 0.345 nan 8.310 nan 0.000 0.405 55 V N 1.077 121.027 119.914 0.060 0.000 2.350 55 V HA 0.693 4.813 4.120 0.001 0.000 0.285 55 V C 0.507 176.638 176.094 0.061 0.000 1.014 55 V CA -0.752 61.595 62.300 0.079 0.000 0.831 55 V CB 1.326 33.232 31.823 0.138 0.000 1.000 55 V HN 0.916 nan 8.190 nan 0.000 0.433 56 A N 4.266 127.115 122.820 0.048 0.000 2.540 56 A HA 0.691 5.012 4.320 0.001 0.000 0.239 56 A C 0.494 178.103 177.584 0.042 0.000 1.061 56 A CA 0.809 52.870 52.037 0.040 0.000 0.758 56 A CB 0.160 19.179 19.000 0.032 0.000 0.991 56 A HN 1.663 nan 8.150 nan 0.000 0.502 57 A N 2.439 125.284 122.820 0.041 0.000 2.610 57 A HA 0.754 5.074 4.320 0.001 0.000 0.291 57 A C -0.669 176.939 177.584 0.039 0.000 1.086 57 A CA -0.612 51.449 52.037 0.041 0.000 0.677 57 A CB 1.171 20.201 19.000 0.050 0.000 1.278 57 A HN 1.114 nan 8.150 nan 0.000 0.414 58 K N 0.312 120.734 120.400 0.036 0.000 2.318 58 K HA 0.803 5.124 4.320 0.001 0.000 0.249 58 K C -1.425 175.198 176.600 0.040 0.000 0.942 58 K CA -0.747 55.561 56.287 0.035 0.000 0.808 58 K CB 2.219 34.735 32.500 0.026 0.000 1.189 58 K HN 0.330 nan 8.250 nan 0.000 0.428 59 V N 1.071 121.010 119.914 0.042 0.000 2.513 59 V HA 0.700 4.821 4.120 0.001 0.000 0.299 59 V C -0.515 175.600 176.094 0.035 0.000 1.035 59 V CA -0.635 61.694 62.300 0.048 0.000 0.889 59 V CB 1.255 33.115 31.823 0.062 0.000 0.988 59 V HN 1.010 nan 8.190 nan 0.000 0.440 60 A N 6.400 129.240 122.820 0.033 0.000 2.454 60 A HA 0.986 5.307 4.320 0.001 0.000 0.302 60 A C -2.872 174.725 177.584 0.022 0.000 1.079 60 A CA -1.751 50.298 52.037 0.021 0.000 0.731 60 A CB 1.889 20.898 19.000 0.015 0.000 1.299 60 A HN 0.619 nan 8.150 nan 0.000 0.413 61 P HA 0.317 nan 4.420 nan 0.000 0.271 61 P C 0.352 177.660 177.300 0.012 0.000 1.218 61 P CA 0.271 63.377 63.100 0.010 0.000 0.780 61 P CB 0.954 32.652 31.700 -0.003 0.000 0.901 62 G N 0.589 109.400 108.800 0.018 0.000 2.580 62 G HA2 0.370 4.330 3.960 0.001 0.000 0.278 62 G HA3 0.370 4.330 3.960 0.001 0.000 0.278 62 G C 1.117 176.019 174.900 0.005 0.000 1.212 62 G CA -0.055 45.052 45.100 0.013 0.000 0.939 62 G HN 0.485 nan 8.290 nan 0.000 0.513 63 A N -0.727 122.092 122.820 -0.001 0.000 1.930 63 A HA 0.041 4.361 4.320 0.001 0.000 0.217 63 A C 1.258 178.841 177.584 -0.003 0.000 1.175 63 A CA 1.333 53.368 52.037 -0.004 0.000 0.627 63 A CB -0.254 18.741 19.000 -0.007 0.000 0.815 63 A HN 0.567 nan 8.150 nan 0.000 0.443 64 D N -0.807 119.592 120.400 -0.001 0.000 2.277 64 D HA 0.274 4.915 4.640 0.001 0.000 0.249 64 D C -2.048 174.259 176.300 0.011 0.000 1.134 64 D CA -1.941 52.061 54.000 0.002 0.000 0.863 64 D CB 1.386 42.185 40.800 -0.001 0.000 1.143 64 D HN -0.048 nan 8.370 nan 0.000 0.458 65 P HA -0.080 nan 4.420 nan 0.000 0.223 65 P C 0.458 177.772 177.300 0.024 0.000 1.144 65 P CA 1.074 64.180 63.100 0.009 0.000 0.783 65 P CB 0.263 31.964 31.700 0.002 0.000 0.771 66 K N -0.830 119.593 120.400 0.040 0.000 2.417 66 K HA 0.143 4.463 4.320 0.001 0.000 0.196 66 K C 0.825 177.514 176.600 0.149 0.000 1.023 66 K CA 0.132 56.467 56.287 0.080 0.000 1.122 66 K CB 0.184 32.725 32.500 0.067 0.000 0.850 66 K HN 0.246 nan 8.250 nan 0.000 0.521 70 I N 4.688 125.286 120.570 0.046 0.000 2.339 70 I HA 0.543 4.714 4.170 0.001 0.000 0.290 70 I C -0.594 175.541 176.117 0.031 0.000 0.994 70 I CA -0.536 60.796 61.300 0.052 0.000 1.191 70 I CB 1.358 39.402 38.000 0.073 0.000 1.343 70 I HN 0.412 nan 8.210 nan 0.000 0.458 71 I N 8.891 129.478 120.570 0.028 0.000 2.354 71 I HA 0.348 4.518 4.170 0.001 0.000 0.286 71 I C -2.073 174.056 176.117 0.021 0.000 1.007 71 I CA -2.120 59.190 61.300 0.017 0.000 1.167 71 I CB 1.261 39.269 38.000 0.013 0.000 1.320 71 I HN 0.299 nan 8.210 nan 0.000 0.458 72 P HA 0.151 nan 4.420 nan 0.000 0.269 72 P C -0.027 177.285 177.300 0.020 0.000 1.209 72 P CA -0.281 62.831 63.100 0.020 0.000 0.776 72 P CB 0.951 32.656 31.700 0.007 0.000 0.876 73 R N 0.873 121.389 120.500 0.026 0.000 2.334 73 R HA 0.121 4.462 4.340 0.001 0.000 0.216 73 R C 0.565 176.879 176.300 0.024 0.000 0.905 73 R CA 0.249 56.362 56.100 0.023 0.000 1.064 73 R CB 0.352 30.667 30.300 0.024 0.000 1.046 73 R HN 0.652 nan 8.270 nan 0.000 0.508 74 E N 0.049 120.266 120.200 0.028 0.000 2.429 74 E HA 0.428 4.779 4.350 0.001 0.000 0.276 74 E C -2.862 173.757 176.600 0.031 0.000 0.953 74 E CA -2.528 53.892 56.400 0.032 0.000 0.787 74 E CB 1.063 30.788 29.700 0.042 0.000 1.307 74 E HN -0.238 nan 8.360 nan 0.000 0.458 75 P HA 0.143 nan 4.420 nan 0.000 0.272 75 P C -0.858 176.472 177.300 0.049 0.000 1.230 75 P CA -0.233 62.886 63.100 0.033 0.000 0.788 75 P CB 0.462 32.183 31.700 0.035 0.000 0.949 76 L N 3.032 124.276 121.223 0.034 0.000 2.313 76 L HA 0.379 4.719 4.340 0.001 0.000 0.273 76 L C -2.148 174.798 176.870 0.127 0.000 1.028 76 L CA -1.972 52.895 54.840 0.045 0.000 0.871 76 L CB 0.924 42.889 42.059 -0.158 0.000 1.242 76 L HN 0.218 nan 8.230 nan 0.000 0.434 77 P HA 0.116 nan 4.420 nan 0.000 0.270 77 P C -0.151 177.266 177.300 0.195 0.000 1.223 77 P CA -0.405 62.783 63.100 0.147 0.000 0.785 77 P CB 0.658 32.422 31.700 0.107 0.000 0.923 78 A N 1.267 124.162 122.820 0.125 0.000 2.546 78 A HA 0.499 4.819 4.320 0.001 0.000 0.243 78 A C 0.786 178.428 177.584 0.097 0.000 1.063 78 A CA 1.227 53.337 52.037 0.123 0.000 0.757 78 A CB -1.104 17.940 19.000 0.073 0.000 0.991 78 A HN 0.766 nan 8.150 nan 0.000 0.503 79 G N 0.491 109.355 108.800 0.107 0.000 2.327 79 G HA2 0.476 4.436 3.960 0.001 0.000 0.291 79 G HA3 0.476 4.436 3.960 0.001 0.000 0.291 79 G C -0.784 174.047 174.900 -0.117 0.000 1.290 79 G CA -0.111 44.953 45.100 -0.060 0.000 0.857 79 G HN 0.899 nan 8.290 nan 0.000 0.520 80 T N 0.480 114.834 114.554 -0.333 0.000 2.824 80 T HA 0.690 5.041 4.350 0.001 0.000 0.280 80 T C -1.346 172.960 174.700 -0.656 0.000 0.995 80 T CA 0.083 61.990 62.100 -0.322 0.000 1.009 80 T CB 1.064 69.806 68.868 -0.209 0.000 0.955 80 T HN 0.382 nan 8.240 nan 0.000 0.452 81 Y N 0.952 120.961 120.300 -0.486 0.000 2.499 81 Y HA 0.613 5.163 4.550 0.000 0.000 0.347 81 Y C 0.298 175.919 175.900 -0.466 0.000 0.987 81 Y CA -1.245 56.527 58.100 -0.547 0.000 1.044 81 Y CB 1.838 39.766 38.460 -0.886 0.000 1.245 81 Y HN 0.444 nan 8.280 nan 0.000 0.461 82 R N 1.734 122.151 120.500 -0.138 0.000 2.494 82 R HA 0.787 5.128 4.340 0.001 0.000 0.305 82 R C -2.106 174.142 176.300 -0.087 0.000 0.959 82 R CA -0.648 55.383 56.100 -0.115 0.000 0.864 82 R CB 1.308 31.557 30.300 -0.085 0.000 1.159 82 R HN 0.583 nan 8.270 nan 0.000 0.446 83 V N 4.429 124.236 119.914 -0.179 0.000 2.370 83 V HA 0.288 4.409 4.120 0.001 0.000 0.283 83 V C -0.482 175.598 176.094 -0.023 0.000 1.023 83 V CA -0.559 61.667 62.300 -0.123 0.000 0.857 83 V CB 1.603 33.216 31.823 -0.349 0.000 0.985 83 V HN 0.791 nan 8.190 nan 0.000 0.443 84 D N 5.443 125.867 120.400 0.041 0.000 2.308 84 D HA 0.410 5.050 4.640 0.001 0.000 0.242 84 D C -0.773 175.606 176.300 0.132 0.000 1.059 84 D CA -0.136 53.863 54.000 -0.002 0.000 0.830 84 D CB 2.004 42.784 40.800 -0.034 0.000 1.161 84 D HN 0.655 nan 8.370 nan 0.000 0.494 85 W N 1.539 122.902 121.300 0.104 0.000 2.882 85 W HA 0.611 5.271 4.660 0.000 0.000 0.345 85 W C -0.865 175.722 176.519 0.113 0.000 1.125 85 W CA -1.095 56.335 57.345 0.141 0.000 1.167 85 W CB 1.761 31.379 29.460 0.263 0.000 1.431 85 W HN 0.182 nan 8.180 nan 0.000 0.543 86 R N 1.682 122.449 120.500 0.444 0.000 2.502 86 R HA 0.599 4.940 4.340 0.001 0.000 0.298 86 R C -1.608 174.849 176.300 0.262 0.000 1.018 86 R CA -0.301 55.960 56.100 0.268 0.000 0.899 86 R CB 1.526 31.900 30.300 0.123 0.000 1.181 86 R HN 0.686 nan 8.270 nan 0.000 0.444 87 A N 3.936 126.904 122.820 0.247 0.000 2.343 87 A HA 0.676 4.996 4.320 0.001 0.000 0.316 87 A C -1.187 176.388 177.584 -0.016 0.000 1.104 87 A CA -0.588 51.387 52.037 -0.104 0.000 0.768 87 A CB 1.873 20.466 19.000 -0.677 0.000 1.213 87 A HN 0.404 nan 8.150 nan 0.000 0.456 88 V N 2.128 122.026 119.914 -0.027 0.000 2.656 88 V HA 0.667 4.787 4.120 0.001 0.000 0.307 88 V C 0.414 176.539 176.094 0.052 0.000 1.051 88 V CA -0.163 62.181 62.300 0.073 0.000 0.893 88 V CB 1.857 33.785 31.823 0.176 0.000 0.999 88 V HN 1.200 nan 8.190 nan 0.000 0.426 89 S N 2.016 117.777 115.700 0.102 0.000 2.748 89 S HA 0.369 4.839 4.470 0.001 0.000 0.299 89 S C 1.466 176.133 174.600 0.112 0.000 1.119 89 S CA 0.150 58.400 58.200 0.084 0.000 0.997 89 S CB 1.349 64.607 63.200 0.097 0.000 1.223 89 S HN 1.086 nan 8.310 nan 0.000 0.541 90 S N 0.078 115.827 115.700 0.082 0.000 2.419 90 S HA -0.186 4.284 4.470 0.001 0.000 0.235 90 S C 0.856 175.525 174.600 0.114 0.000 1.019 90 S CA 1.687 59.936 58.200 0.081 0.000 0.982 90 S CB -1.163 62.067 63.200 0.050 0.000 0.789 90 S HN 0.727 nan 8.310 nan 0.000 0.490 91 D N 1.325 121.809 120.400 0.140 0.000 2.309 91 D HA 0.042 4.683 4.640 0.001 0.000 0.212 91 D C 0.374 176.795 176.300 0.201 0.000 0.968 91 D CA 1.361 55.465 54.000 0.174 0.000 0.882 91 D CB -0.649 40.292 40.800 0.234 0.000 0.918 91 D HN 0.444 nan 8.370 nan 0.000 0.503 92 T N 0.094 114.766 114.554 0.198 0.000 4.056 92 T HA -0.254 4.097 4.350 0.001 0.000 0.356 92 T C -0.402 174.355 174.700 0.095 0.000 0.757 92 T CA 0.466 62.667 62.100 0.168 0.000 1.949 92 T CB -1.902 67.045 68.868 0.132 0.000 1.834 92 T HN 0.391 nan 8.240 nan 0.000 0.846 93 H N 0.929 120.020 119.070 0.035 0.000 2.727 93 H HA 0.431 4.987 4.556 0.000 0.000 0.330 93 H C -2.914 172.339 175.328 -0.127 0.000 0.986 93 H CA -2.171 53.812 56.048 -0.108 0.000 1.251 93 H CB 1.788 31.356 29.762 -0.323 0.000 1.493 93 H HN 0.027 nan 8.280 nan 0.000 0.515 94 P HA 0.080 nan 4.420 nan 0.000 0.267 94 P C -0.412 176.983 177.300 0.158 0.000 1.205 94 P CA -0.062 63.089 63.100 0.085 0.000 0.765 94 P CB 0.720 32.410 31.700 -0.018 0.000 0.828 95 I N 2.784 123.435 120.570 0.134 0.000 2.465 95 I HA 0.348 4.518 4.170 0.001 0.000 0.291 95 I C 0.544 176.727 176.117 0.110 0.000 1.014 95 I CA -0.410 60.975 61.300 0.141 0.000 1.093 95 I CB 1.704 39.854 38.000 0.250 0.000 1.267 95 I HN 0.332 nan 8.210 nan 0.000 0.431 96 T N 1.745 116.211 114.554 -0.148 0.000 2.924 96 T HA 0.966 5.317 4.350 0.001 0.000 0.291 96 T C -0.135 173.948 174.700 -1.027 0.000 1.045 96 T CA -0.842 60.935 62.100 -0.537 0.000 1.015 96 T CB 2.733 71.418 68.868 -0.306 0.000 1.103 96 T HN 0.910 nan 8.240 nan 0.000 0.496 97 G N 0.693 108.469 108.800 -1.708 0.000 2.550 97 G HA2 0.646 4.606 3.960 0.001 0.000 0.293 97 G HA3 0.646 4.606 3.960 0.001 0.000 0.293 97 G C -1.972 172.340 174.900 -0.980 0.000 1.402 97 G CA -0.897 43.441 45.100 -1.270 0.000 0.784 97 G HN 1.264 nan 8.290 nan 0.000 0.482 98 N N -2.136 116.423 118.700 -0.235 0.000 2.710 98 N HA 0.736 5.476 4.740 0.001 0.000 0.257 98 N C -1.131 174.554 175.510 0.290 0.000 1.327 98 N CA -0.957 52.098 53.050 0.008 0.000 0.861 98 N CB 1.967 40.411 38.487 -0.071 0.000 1.532 98 N HN 1.260 nan 8.380 nan 0.000 0.499 99 Y N -2.854 117.564 120.300 0.197 0.000 2.656 99 Y HA 0.790 5.340 4.550 0.000 0.000 0.334 99 Y C -1.710 174.303 175.900 0.188 0.000 1.179 99 Y CA -0.892 57.322 58.100 0.190 0.000 1.050 99 Y CB 1.275 39.872 38.460 0.228 0.000 1.308 99 Y HN 0.608 nan 8.280 nan 0.000 0.456 100 T N 3.294 118.076 114.554 0.380 0.000 2.908 100 T HA 0.753 5.103 4.350 0.001 0.000 0.290 100 T C -1.465 173.490 174.700 0.425 0.000 1.034 100 T CA -0.518 61.711 62.100 0.215 0.000 1.010 100 T CB 1.206 70.127 68.868 0.088 0.000 1.068 100 T HN 0.735 nan 8.240 nan 0.000 0.481 101 F N -1.006 119.071 119.950 0.211 0.000 2.662 101 F HA 0.825 5.352 4.527 0.000 0.000 0.312 101 F C -0.860 175.057 175.800 0.194 0.000 1.113 101 F CA -0.944 57.183 58.000 0.211 0.000 0.951 101 F CB 1.123 40.275 39.000 0.253 0.000 1.344 101 F HN 0.387 nan 8.300 nan 0.000 0.462 102 T N 1.796 116.537 114.554 0.312 0.000 2.885 102 T HA 0.647 4.997 4.350 0.001 0.000 0.285 102 T C -1.116 173.778 174.700 0.324 0.000 1.019 102 T CA -0.670 61.549 62.100 0.199 0.000 1.010 102 T CB 2.023 70.965 68.868 0.123 0.000 1.022 102 T HN 0.586 nan 8.240 nan 0.000 0.466 103 V N 3.921 124.005 119.914 0.284 0.000 2.435 103 V HA 0.587 4.707 4.120 0.001 0.000 0.290 103 V C 0.099 176.290 176.094 0.162 0.000 1.030 103 V CA -0.589 61.861 62.300 0.249 0.000 0.881 103 V CB 1.267 33.243 31.823 0.256 0.000 0.983 103 V HN 0.914 nan 8.190 nan 0.000 0.445 104 K N 0.000 120.472 120.400 0.121 0.000 2.780 104 K HA 0.000 4.320 4.320 0.001 0.000 0.191 104 K CA 0.000 56.337 56.287 0.083 0.000 0.838 104 K CB 0.000 32.542 32.500 0.070 0.000 1.064 104 K HN 0.000 nan 8.250 nan 0.000 0.543