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 1mif_1_A DATA FIRST_RESID 2 DATA SEQUENCE PMFIVNTNVP RASVPDGFLS ELTQQLAQAT GKPPQYIAVH VVPDQLMAFG DATA SEQUENCE GSSEPCALCS LHSIGKIGGA QNRSYSKLLC GLLAERLRIS PDRVYINYYD DATA SEQUENCE MNAASVGWNN STFA 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.363 177.300 0.106 0.000 1.155 2 P CA 0.000 63.125 63.100 0.042 0.000 0.800 2 P CB 0.000 31.691 31.700 -0.016 0.000 0.726 3 M N 0.595 120.270 119.600 0.126 0.000 3.844 3 M HA -0.223 4.257 4.480 0.000 0.000 0.160 3 M C -1.166 175.302 176.300 0.281 0.000 1.495 3 M CA 0.600 56.002 55.300 0.170 0.000 1.034 3 M CB -1.122 31.566 32.600 0.147 0.000 1.329 3 M HN 0.371 nan 8.290 nan 0.000 0.375 4 F N 4.113 124.113 119.950 0.083 0.000 2.467 4 F HA 0.837 5.365 4.527 0.001 0.000 0.336 4 F C -0.771 175.080 175.800 0.084 0.000 1.123 4 F CA -1.216 56.824 58.000 0.066 0.000 0.964 4 F CB 1.018 40.016 39.000 -0.003 0.000 1.136 4 F HN 0.253 nan 8.300 nan 0.000 0.447 5 I N 6.009 126.167 120.570 -0.687 0.000 2.545 5 I HA 0.550 4.720 4.170 0.000 0.000 0.292 5 I C -1.203 174.459 176.117 -0.759 0.000 1.040 5 I CA -0.949 60.032 61.300 -0.531 0.000 1.068 5 I CB 2.207 40.085 38.000 -0.203 0.000 1.251 5 I HN 0.283 nan 8.210 nan 0.000 0.424 6 V N 4.423 124.035 119.914 -0.504 0.000 2.443 6 V HA 0.443 4.564 4.120 0.000 0.000 0.293 6 V C -0.714 175.272 176.094 -0.181 0.000 1.021 6 V CA -0.700 61.423 62.300 -0.294 0.000 0.848 6 V CB 1.512 33.285 31.823 -0.083 0.000 0.998 6 V HN 0.667 nan 8.190 nan 0.000 0.424 7 N N 2.005 120.632 118.700 -0.121 0.000 2.408 7 N HA 0.741 5.481 4.740 0.000 0.000 0.280 7 N C -0.562 174.931 175.510 -0.028 0.000 1.002 7 N CA -0.198 52.801 53.050 -0.086 0.000 0.907 7 N CB 2.028 40.474 38.487 -0.070 0.000 1.161 7 N HN 0.755 nan 8.380 nan 0.000 0.488 8 T N 0.245 114.786 114.554 -0.022 0.000 2.932 8 T HA 0.237 4.587 4.350 0.000 0.000 0.318 8 T C 0.120 174.816 174.700 -0.007 0.000 1.265 8 T CA -0.777 61.320 62.100 -0.004 0.000 1.036 8 T CB 0.591 69.456 68.868 -0.005 0.000 1.209 8 T HN 0.602 nan 8.240 nan 0.000 0.484 9 N N 2.516 121.216 118.700 -0.001 0.000 2.494 9 N HA 0.016 4.756 4.740 0.000 0.000 0.182 9 N C 0.626 176.128 175.510 -0.013 0.000 1.076 9 N CA 0.189 53.237 53.050 -0.003 0.000 0.908 9 N CB -0.510 37.980 38.487 0.005 0.000 0.967 9 N HN 0.341 nan 8.380 nan 0.000 0.449 10 V N 1.969 121.869 119.914 -0.022 0.000 2.788 10 V HA 0.060 4.181 4.120 0.000 0.000 0.307 10 V C -1.906 174.169 176.094 -0.031 0.000 1.069 10 V CA -0.878 61.401 62.300 -0.035 0.000 1.173 10 V CB 0.361 32.150 31.823 -0.057 0.000 0.925 10 V HN 0.160 nan 8.190 nan 0.000 0.492 11 P HA 0.129 nan 4.420 nan 0.000 0.269 11 P C 0.442 177.727 177.300 -0.025 0.000 1.209 11 P CA -0.333 62.754 63.100 -0.023 0.000 0.776 11 P CB 0.507 32.194 31.700 -0.021 0.000 0.876 12 R N 4.262 124.754 120.500 -0.013 0.000 2.105 12 R HA -0.162 4.178 4.340 0.000 0.000 0.239 12 R C 1.751 178.044 176.300 -0.011 0.000 1.135 12 R CA 2.283 58.380 56.100 -0.006 0.000 0.967 12 R CB -1.689 28.616 30.300 0.007 0.000 0.861 12 R HN 0.491 nan 8.270 nan 0.000 0.442 13 A N -0.378 122.435 122.820 -0.012 0.000 2.178 13 A HA -0.078 4.242 4.320 0.000 0.000 0.218 13 A C 1.733 179.302 177.584 -0.025 0.000 1.157 13 A CA 1.512 53.541 52.037 -0.013 0.000 0.689 13 A CB -0.519 18.475 19.000 -0.010 0.000 0.787 13 A HN 0.550 nan 8.150 nan 0.000 0.465 14 S N -1.478 114.198 115.700 -0.041 0.000 2.593 14 S HA 0.345 4.815 4.470 0.000 0.000 0.236 14 S C -0.067 174.470 174.600 -0.105 0.000 0.991 14 S CA -0.219 57.944 58.200 -0.062 0.000 0.963 14 S CB -0.042 63.120 63.200 -0.063 0.000 0.865 14 S HN 0.031 nan 8.310 nan 0.000 0.488 15 V N 5.089 124.945 119.914 -0.096 0.000 2.368 15 V HA 0.381 4.501 4.120 0.000 0.000 0.266 15 V C -2.055 173.989 176.094 -0.084 0.000 1.045 15 V CA -1.930 60.273 62.300 -0.162 0.000 0.899 15 V CB 0.579 32.350 31.823 -0.086 0.000 1.006 15 V HN 0.369 nan 8.190 nan 0.000 0.470 16 P HA 0.071 nan 4.420 nan 0.000 0.266 16 P C -0.499 176.851 177.300 0.084 0.000 1.193 16 P CA -0.199 62.900 63.100 -0.001 0.000 0.770 16 P CB 0.659 32.362 31.700 0.006 0.000 0.836 17 D N 0.693 121.135 120.400 0.070 0.000 2.372 17 D HA 0.314 4.954 4.640 0.000 0.000 0.243 17 D C 1.616 177.982 176.300 0.109 0.000 1.121 17 D CA 1.273 55.324 54.000 0.085 0.000 0.898 17 D CB 0.197 41.030 40.800 0.056 0.000 1.202 17 D HN 0.673 nan 8.370 nan 0.000 0.428 18 G N 1.153 110.023 108.800 0.117 0.000 2.195 18 G HA2 -0.353 3.607 3.960 0.000 0.000 0.246 18 G HA3 -0.353 3.607 3.960 0.000 0.000 0.246 18 G C 0.915 175.909 174.900 0.158 0.000 0.984 18 G CA 0.224 45.389 45.100 0.109 0.000 0.633 18 G HN 0.455 nan 8.290 nan 0.000 0.525 19 F N 0.969 120.941 119.950 0.037 0.000 2.134 19 F HA 0.187 4.715 4.527 0.001 0.000 0.299 19 F C 2.385 178.221 175.800 0.060 0.000 1.097 19 F CA 1.955 59.983 58.000 0.046 0.000 1.264 19 F CB -0.369 38.661 39.000 0.050 0.000 1.001 19 F HN 0.156 nan 8.300 nan 0.000 0.479 20 L N -0.201 121.037 121.223 0.025 0.000 2.017 20 L HA -0.206 4.134 4.340 0.000 0.000 0.208 20 L C 2.639 179.472 176.870 -0.063 0.000 1.073 20 L CA 1.982 56.793 54.840 -0.049 0.000 0.745 20 L CB -1.455 40.632 42.059 0.047 0.000 0.894 20 L HN 0.047 nan 8.230 nan 0.000 0.432 21 S N -1.086 114.605 115.700 -0.015 0.000 2.368 21 S HA -0.232 4.238 4.470 0.000 0.000 0.225 21 S C 1.922 176.495 174.600 -0.044 0.000 1.030 21 S CA 1.296 59.486 58.200 -0.017 0.000 0.999 21 S CB -0.249 62.956 63.200 0.008 0.000 0.844 21 S HN 0.476 nan 8.310 nan 0.000 0.459 22 E N 0.934 121.104 120.200 -0.049 0.000 2.085 22 E HA -0.145 4.205 4.350 0.000 0.000 0.194 22 E C 1.992 178.516 176.600 -0.127 0.000 0.994 22 E CA 0.920 57.285 56.400 -0.058 0.000 0.801 22 E CB -0.159 29.538 29.700 -0.005 0.000 0.743 22 E HN 0.412 nan 8.360 nan 0.000 0.453 23 L N 0.265 121.346 121.223 -0.238 0.000 2.046 23 L HA -0.195 4.146 4.340 0.000 0.000 0.208 23 L C 2.655 179.432 176.870 -0.156 0.000 1.077 23 L CA 1.588 56.273 54.840 -0.259 0.000 0.747 23 L CB -0.496 41.375 42.059 -0.313 0.000 0.896 23 L HN 0.218 nan 8.230 nan 0.000 0.432 24 T N -1.167 113.326 114.554 -0.102 0.000 2.684 24 T HA -0.225 4.125 4.350 0.000 0.000 0.267 24 T C 1.914 176.578 174.700 -0.060 0.000 1.036 24 T CA 1.211 63.276 62.100 -0.059 0.000 1.148 24 T CB -0.117 68.732 68.868 -0.032 0.000 0.863 24 T HN 0.290 nan 8.240 nan 0.000 0.436 25 Q N 0.752 120.517 119.800 -0.058 0.000 2.049 25 Q HA -0.009 4.332 4.340 0.000 0.000 0.198 25 Q C 2.648 178.616 176.000 -0.053 0.000 0.971 25 Q CA 1.110 56.885 55.803 -0.046 0.000 0.833 25 Q CB -0.421 28.297 28.738 -0.033 0.000 0.896 25 Q HN 0.564 nan 8.270 nan 0.000 0.434 26 Q N 0.412 120.170 119.800 -0.070 0.000 2.096 26 Q HA -0.089 4.251 4.340 0.000 0.000 0.204 26 Q C 2.368 178.315 176.000 -0.088 0.000 0.982 26 Q CA 0.976 56.736 55.803 -0.072 0.000 0.850 26 Q CB -0.275 28.409 28.738 -0.089 0.000 0.901 26 Q HN 0.377 nan 8.270 nan 0.000 0.422 27 L N 0.137 121.282 121.223 -0.130 0.000 2.093 27 L HA -0.143 4.198 4.340 0.000 0.000 0.208 27 L C 2.547 179.367 176.870 -0.084 0.000 1.085 27 L CA 0.941 55.689 54.840 -0.153 0.000 0.755 27 L CB -0.661 41.284 42.059 -0.191 0.000 0.904 27 L HN 0.126 nan 8.230 nan 0.000 0.435 28 A N -0.335 122.451 122.820 -0.057 0.000 1.883 28 A HA -0.274 4.046 4.320 0.000 0.000 0.217 28 A C 2.240 179.814 177.584 -0.016 0.000 1.186 28 A CA 1.770 53.789 52.037 -0.030 0.000 0.624 28 A CB -0.498 18.484 19.000 -0.031 0.000 0.822 28 A HN 0.473 nan 8.150 nan 0.000 0.444 29 Q N -0.839 118.950 119.800 -0.018 0.000 2.016 29 Q HA -0.079 4.262 4.340 0.000 0.000 0.200 29 Q C 2.491 178.501 176.000 0.017 0.000 0.978 29 Q CA 1.353 57.154 55.803 -0.004 0.000 0.833 29 Q CB -0.408 28.326 28.738 -0.007 0.000 0.895 29 Q HN 0.674 nan 8.270 nan 0.000 0.427 30 A N 0.837 123.672 122.820 0.025 0.000 1.908 30 A HA -0.210 4.110 4.320 0.000 0.000 0.218 30 A C 2.213 179.899 177.584 0.169 0.000 1.181 30 A CA 2.160 54.255 52.037 0.097 0.000 0.627 30 A CB -0.806 18.252 19.000 0.096 0.000 0.818 30 A HN 0.549 nan 8.150 nan 0.000 0.445 31 T N -4.994 109.614 114.554 0.091 0.000 3.022 31 T HA 0.413 4.763 4.350 0.000 0.000 0.250 31 T C 1.258 175.993 174.700 0.059 0.000 1.060 31 T CA 1.054 63.217 62.100 0.104 0.000 1.013 31 T CB 0.008 68.889 68.868 0.021 0.000 0.982 31 T HN 1.798 nan 8.240 nan 0.000 0.508 32 G N 2.241 111.063 108.800 0.036 0.000 2.272 32 G HA2 -0.192 3.768 3.960 0.000 0.000 0.280 32 G HA3 -0.192 3.768 3.960 0.000 0.000 0.280 32 G C -0.324 174.594 174.900 0.029 0.000 1.067 32 G CA -0.084 45.030 45.100 0.024 0.000 0.902 32 G HN 0.622 nan 8.290 nan 0.000 0.500 33 K N -0.100 120.321 120.400 0.034 0.000 2.378 33 K HA 0.430 4.750 4.320 0.000 0.000 0.252 33 K C -2.711 173.918 176.600 0.047 0.000 0.931 33 K CA -2.059 54.276 56.287 0.079 0.000 0.794 33 K CB 2.612 35.164 32.500 0.086 0.000 1.181 33 K HN -0.044 nan 8.250 nan 0.000 0.425 34 P HA -0.040 nan 4.420 nan 0.000 0.265 34 P C -1.684 175.553 177.300 -0.106 0.000 1.187 34 P CA -0.784 62.242 63.100 -0.123 0.000 0.766 34 P CB 0.217 31.713 31.700 -0.340 0.000 0.820 35 P HA -0.210 nan 4.420 nan 0.000 0.219 35 P C 0.948 178.208 177.300 -0.068 0.000 1.146 35 P CA 1.582 64.647 63.100 -0.058 0.000 0.808 35 P CB 0.107 31.776 31.700 -0.052 0.000 0.779 36 Q N -1.027 118.685 119.800 -0.147 0.000 2.234 36 Q HA -0.156 4.184 4.340 0.000 0.000 0.206 36 Q C 1.721 177.663 176.000 -0.096 0.000 0.980 36 Q CA 1.434 57.144 55.803 -0.156 0.000 0.869 36 Q CB -1.060 27.527 28.738 -0.252 0.000 0.912 36 Q HN 0.400 nan 8.270 nan 0.000 0.436 37 Y N -0.513 119.740 120.300 -0.079 0.000 2.511 37 Y HA 0.193 4.743 4.550 0.000 0.000 0.279 37 Y C 0.292 176.148 175.900 -0.072 0.000 1.157 37 Y CA -0.688 57.340 58.100 -0.120 0.000 1.300 37 Y CB 0.049 38.397 38.460 -0.187 0.000 1.052 37 Y HN 0.018 nan 8.280 nan 0.000 0.529 38 I N 0.886 121.514 120.570 0.095 0.000 2.352 38 I HA 0.368 4.538 4.170 0.000 0.000 0.290 38 I C 0.173 176.330 176.117 0.068 0.000 1.036 38 I CA -0.466 60.873 61.300 0.065 0.000 1.336 38 I CB 0.749 38.767 38.000 0.029 0.000 1.407 38 I HN -0.044 nan 8.210 nan 0.000 0.497 39 A N 6.810 129.680 122.820 0.084 0.000 2.318 39 A HA 0.805 5.126 4.320 0.000 0.000 0.324 39 A C -0.729 176.921 177.584 0.110 0.000 1.170 39 A CA -0.490 51.599 52.037 0.086 0.000 0.810 39 A CB 1.195 20.244 19.000 0.083 0.000 1.198 39 A HN 0.454 nan 8.150 nan 0.000 0.484 40 V N 3.030 123.007 119.914 0.105 0.000 2.588 40 V HA 0.416 4.536 4.120 0.000 0.000 0.304 40 V C -0.490 175.697 176.094 0.154 0.000 1.042 40 V CA -0.452 61.932 62.300 0.139 0.000 0.877 40 V CB 1.776 33.670 31.823 0.118 0.000 0.996 40 V HN 0.992 nan 8.190 nan 0.000 0.425 41 H N 3.292 122.362 119.070 0.000 0.000 2.658 41 H HA 0.739 5.295 4.556 0.000 0.000 0.337 41 H C -1.771 173.543 175.328 -0.025 0.000 1.009 41 H CA -0.608 55.432 56.048 -0.013 0.000 1.231 41 H CB 2.034 31.779 29.762 -0.030 0.000 1.508 41 H HN 0.471 nan 8.280 nan 0.000 0.517 42 V N 6.308 126.292 119.914 0.118 0.000 2.448 42 V HA 0.211 4.331 4.120 0.000 0.000 0.295 42 V C -0.370 175.698 176.094 -0.044 0.000 1.025 42 V CA -0.740 61.573 62.300 0.021 0.000 0.859 42 V CB 1.662 33.604 31.823 0.198 0.000 0.988 42 V HN 0.541 nan 8.190 nan 0.000 0.431 43 V N 7.491 127.321 119.914 -0.139 0.000 2.284 43 V HA 0.392 4.512 4.120 0.000 0.000 0.274 43 V C -2.087 173.982 176.094 -0.042 0.000 1.023 43 V CA -1.292 60.945 62.300 -0.105 0.000 0.808 43 V CB 1.310 33.020 31.823 -0.190 0.000 1.035 43 V HN 0.717 nan 8.190 nan 0.000 0.445 44 P HA 0.382 nan 4.420 nan 0.000 0.284 44 P C -0.370 176.927 177.300 -0.006 0.000 1.292 44 P CA -0.136 62.959 63.100 -0.008 0.000 0.800 44 P CB 0.923 32.622 31.700 -0.002 0.000 1.188 45 D N -2.938 117.458 120.400 -0.008 0.000 2.911 45 D HA -0.121 4.520 4.640 0.000 0.000 0.227 45 D C -0.083 176.215 176.300 -0.002 0.000 1.164 45 D CA 0.968 54.965 54.000 -0.004 0.000 0.782 45 D CB -1.004 39.796 40.800 0.000 0.000 1.094 45 D HN 0.390 nan 8.370 nan 0.000 0.425 46 Q N -0.050 119.747 119.800 -0.004 0.000 2.340 46 Q HA 0.262 4.602 4.340 0.000 0.000 0.249 46 Q C 1.429 177.431 176.000 0.003 0.000 0.957 46 Q CA -0.460 55.341 55.803 -0.002 0.000 0.882 46 Q CB 1.318 30.052 28.738 -0.006 0.000 1.235 46 Q HN 0.157 nan 8.270 nan 0.000 0.439 47 L N 2.940 124.165 121.223 0.004 0.000 1.908 47 L HA -0.159 4.181 4.340 0.000 0.000 0.227 47 L C 0.938 177.815 176.870 0.011 0.000 1.087 47 L CA 1.686 56.530 54.840 0.006 0.000 0.797 47 L CB -0.633 41.429 42.059 0.006 0.000 0.893 47 L HN 0.988 nan 8.230 nan 0.000 0.432 48 M N -2.515 117.092 119.600 0.012 0.000 7.309 48 M HA -0.164 4.317 4.480 0.000 0.000 0.161 48 M C -0.593 175.724 176.300 0.030 0.000 0.489 48 M CA 1.034 56.346 55.300 0.020 0.000 1.310 48 M CB -1.603 31.015 32.600 0.029 0.000 0.429 48 M HN 0.433 nan 8.290 nan 0.000 0.195 49 A N 2.187 125.029 122.820 0.036 0.000 2.589 49 A HA 0.785 5.105 4.320 0.000 0.000 0.296 49 A C -0.778 176.851 177.584 0.076 0.000 1.062 49 A CA -0.399 51.671 52.037 0.055 0.000 0.686 49 A CB 1.202 20.220 19.000 0.030 0.000 1.282 49 A HN 1.086 nan 8.150 nan 0.000 0.404 50 F N 1.801 121.728 119.950 -0.039 0.000 2.390 50 F HA 0.436 4.963 4.527 0.000 0.000 0.281 50 F C 1.668 177.438 175.800 -0.049 0.000 1.016 50 F CA 1.506 59.466 58.000 -0.066 0.000 1.286 50 F CB 0.577 39.506 39.000 -0.118 0.000 1.134 50 F HN 0.668 nan 8.300 nan 0.000 0.597 51 G N -1.095 107.864 108.800 0.265 0.000 4.757 51 G HA2 0.432 4.393 3.960 0.000 0.000 0.303 51 G HA3 0.432 4.393 3.960 0.000 0.000 0.303 51 G C 0.727 175.673 174.900 0.077 0.000 1.318 51 G CA 0.038 45.229 45.100 0.151 0.000 1.020 51 G HN 0.912 nan 8.290 nan 0.000 0.589 52 G N 0.121 108.948 108.800 0.044 0.000 2.336 52 G HA2 -0.261 3.699 3.960 0.000 0.000 0.233 52 G HA3 -0.261 3.699 3.960 0.000 0.000 0.233 52 G C 0.894 175.817 174.900 0.038 0.000 1.053 52 G CA 0.575 45.694 45.100 0.031 0.000 0.625 52 G HN 1.435 nan 8.290 nan 0.000 0.511 53 S N -0.037 115.697 115.700 0.057 0.000 2.601 53 S HA 0.652 5.122 4.470 0.000 0.000 0.271 53 S C 1.220 175.850 174.600 0.051 0.000 1.305 53 S CA 0.873 59.102 58.200 0.047 0.000 1.022 53 S CB 1.574 64.800 63.200 0.044 0.000 0.940 53 S HN 0.590 nan 8.310 nan 0.000 0.525 54 S N 1.880 117.598 115.700 0.031 0.000 2.557 54 S HA 0.213 4.683 4.470 0.000 0.000 0.223 54 S C 0.093 174.702 174.600 0.014 0.000 0.969 54 S CA -0.315 57.900 58.200 0.026 0.000 0.927 54 S CB -0.075 63.135 63.200 0.016 0.000 0.806 54 S HN 0.758 nan 8.310 nan 0.000 0.489 55 E N 2.494 122.697 120.200 0.005 0.000 2.442 55 E HA 0.111 4.462 4.350 0.000 0.000 0.260 55 E C -2.531 174.056 176.600 -0.020 0.000 1.148 55 E CA -1.300 55.092 56.400 -0.014 0.000 0.976 55 E CB -0.124 29.558 29.700 -0.029 0.000 0.967 55 E HN 0.020 nan 8.360 nan 0.000 0.454 56 P HA -0.115 nan 4.420 nan 0.000 0.259 56 P C -0.873 176.395 177.300 -0.054 0.000 1.163 56 P CA 0.381 63.458 63.100 -0.038 0.000 0.760 56 P CB 0.114 31.785 31.700 -0.049 0.000 0.762 57 C N 1.699 120.984 119.300 -0.025 0.000 3.236 57 C HA 0.960 5.420 4.460 0.000 0.000 0.312 57 C C -0.824 174.177 174.990 0.018 0.000 1.374 57 C CA -1.088 57.914 59.018 -0.026 0.000 1.455 57 C CB 1.309 29.094 27.740 0.075 0.000 1.834 57 C HN 0.629 nan 8.230 nan 0.000 0.460 58 A N 0.841 123.687 122.820 0.044 0.000 2.486 58 A HA 0.866 5.186 4.320 0.000 0.000 0.300 58 A C -1.504 176.152 177.584 0.120 0.000 1.048 58 A CA -0.496 51.581 52.037 0.067 0.000 0.696 58 A CB 1.102 20.140 19.000 0.062 0.000 1.278 58 A HN 1.073 nan 8.150 nan 0.000 0.405 59 L N 1.788 123.066 121.223 0.091 0.000 2.372 59 L HA 0.466 4.806 4.340 0.000 0.000 0.273 59 L C -0.845 176.043 176.870 0.029 0.000 0.989 59 L CA -0.458 54.448 54.840 0.110 0.000 0.841 59 L CB 1.410 43.529 42.059 0.100 0.000 1.225 59 L HN 0.832 nan 8.230 nan 0.000 0.414 60 C N 0.858 120.177 119.300 0.032 0.000 2.630 60 C HA 0.936 5.396 4.460 0.000 0.000 0.346 60 C C 0.207 175.165 174.990 -0.052 0.000 1.245 60 C CA -0.816 58.153 59.018 -0.083 0.000 1.804 60 C CB 1.768 29.503 27.740 -0.008 0.000 2.279 60 C HN 0.828 nan 8.230 nan 0.000 0.498 61 S N 0.273 115.919 115.700 -0.090 0.000 2.533 61 S HA 0.712 5.182 4.470 0.000 0.000 0.271 61 S C -1.564 173.083 174.600 0.079 0.000 1.143 61 S CA -0.526 57.679 58.200 0.007 0.000 0.891 61 S CB 1.333 64.653 63.200 0.201 0.000 1.105 61 S HN 0.793 nan 8.310 nan 0.000 0.468 62 L N 2.372 123.611 121.223 0.027 0.000 2.356 62 L HA 0.699 5.040 4.340 0.000 0.000 0.277 62 L C -1.705 175.211 176.870 0.078 0.000 0.996 62 L CA -0.216 54.734 54.840 0.184 0.000 0.822 62 L CB 1.161 43.343 42.059 0.206 0.000 1.256 62 L HN 0.960 nan 8.230 nan 0.000 0.413 63 H N 2.551 121.763 119.070 0.236 0.000 2.539 63 H HA 0.769 5.325 4.556 0.000 0.000 0.332 63 H C -0.785 174.615 175.328 0.120 0.000 1.031 63 H CA -0.377 55.792 56.048 0.202 0.000 1.206 63 H CB 1.843 31.661 29.762 0.094 0.000 1.446 63 H HN 0.565 nan 8.280 nan 0.000 0.496 64 S N 2.639 118.455 115.700 0.193 0.000 2.540 64 S HA 0.380 4.850 4.470 0.000 0.000 0.275 64 S C 0.717 175.351 174.600 0.058 0.000 1.123 64 S CA -0.638 57.614 58.200 0.087 0.000 0.907 64 S CB 0.858 64.094 63.200 0.061 0.000 1.081 64 S HN 0.626 nan 8.310 nan 0.000 0.476 65 I N 2.741 123.295 120.570 -0.026 0.000 2.130 65 I HA 0.138 4.308 4.170 0.000 0.000 0.234 65 I C 1.843 177.944 176.117 -0.027 0.000 1.067 65 I CA 1.100 62.377 61.300 -0.039 0.000 1.339 65 I CB -0.651 37.266 38.000 -0.139 0.000 1.073 65 I HN 0.712 nan 8.210 nan 0.000 0.405 66 G N -0.612 108.151 108.800 -0.062 0.000 2.535 66 G HA2 0.203 4.163 3.960 0.000 0.000 0.282 66 G HA3 0.203 4.163 3.960 0.000 0.000 0.282 66 G C 0.056 174.969 174.900 0.022 0.000 1.350 66 G CA -0.258 44.827 45.100 -0.026 0.000 1.039 66 G HN 0.263 nan 8.290 nan 0.000 0.509 67 K N -1.811 118.610 120.400 0.034 0.000 3.130 67 K HA -0.155 4.165 4.320 0.000 0.000 0.282 67 K C 0.079 176.759 176.600 0.135 0.000 1.145 67 K CA 0.744 57.081 56.287 0.083 0.000 0.831 67 K CB -1.919 30.662 32.500 0.133 0.000 1.226 67 K HN 0.297 nan 8.250 nan 0.000 0.478 68 I N 0.235 120.854 120.570 0.082 0.000 2.562 68 I HA 0.707 4.877 4.170 0.000 0.000 0.301 68 I C 0.943 177.041 176.117 -0.031 0.000 1.003 68 I CA 0.011 61.352 61.300 0.068 0.000 1.127 68 I CB 1.791 39.851 38.000 0.101 0.000 1.304 68 I HN 0.286 nan 8.210 nan 0.000 0.446 69 G N 2.354 111.087 108.800 -0.112 0.000 2.386 69 G HA2 0.345 4.305 3.960 0.000 0.000 0.302 69 G HA3 0.345 4.305 3.960 0.000 0.000 0.302 69 G C 0.413 175.206 174.900 -0.179 0.000 1.629 69 G CA -0.259 44.770 45.100 -0.118 0.000 0.917 69 G HN 0.847 nan 8.290 nan 0.000 0.676 70 G N 0.780 109.500 108.800 -0.133 0.000 2.783 70 G HA2 -0.020 3.940 3.960 0.000 0.000 0.225 70 G HA3 -0.020 3.940 3.960 0.000 0.000 0.225 70 G C 2.099 176.896 174.900 -0.172 0.000 1.191 70 G CA 3.267 48.286 45.100 -0.134 0.000 0.774 70 G HN 1.933 nan 8.290 nan 0.000 0.632 71 A N -0.171 122.552 122.820 -0.162 0.000 1.873 71 A HA -0.036 4.285 4.320 0.000 0.000 0.215 71 A C 2.405 179.828 177.584 -0.269 0.000 1.186 71 A CA 2.163 54.096 52.037 -0.173 0.000 0.616 71 A CB -0.500 18.419 19.000 -0.135 0.000 0.823 71 A HN 0.469 nan 8.150 nan 0.000 0.442 72 Q N 0.233 119.824 119.800 -0.348 0.000 2.061 72 Q HA -0.196 4.144 4.340 0.000 0.000 0.204 72 Q C 1.862 177.334 176.000 -0.880 0.000 0.984 72 Q CA 1.836 57.277 55.803 -0.603 0.000 0.846 72 Q CB -0.300 28.072 28.738 -0.610 0.000 0.902 72 Q HN 0.649 nan 8.270 nan 0.000 0.421 73 N N 0.278 118.549 118.700 -0.716 0.000 2.205 73 N HA -0.152 4.588 4.740 0.000 0.000 0.186 73 N C 1.432 176.696 175.510 -0.410 0.000 1.015 73 N CA 1.109 53.671 53.050 -0.814 0.000 0.862 73 N CB -0.156 37.819 38.487 -0.854 0.000 0.986 73 N HN 0.258 nan 8.380 nan 0.000 0.429 74 R N 0.272 120.605 120.500 -0.278 0.000 2.081 74 R HA 0.040 4.380 4.340 0.000 0.000 0.235 74 R C 2.098 178.340 176.300 -0.097 0.000 1.131 74 R CA 1.296 57.322 56.100 -0.124 0.000 0.960 74 R CB -0.285 29.951 30.300 -0.107 0.000 0.856 74 R HN 0.213 nan 8.270 nan 0.000 0.436 75 S N 0.300 115.885 115.700 -0.192 0.000 2.368 75 S HA -0.102 4.368 4.470 0.000 0.000 0.224 75 S C 1.700 176.307 174.600 0.012 0.000 1.029 75 S CA 0.942 59.070 58.200 -0.121 0.000 0.988 75 S CB -0.330 62.751 63.200 -0.199 0.000 0.838 75 S HN 0.264 nan 8.310 nan 0.000 0.462 76 Y N 2.591 122.861 120.300 -0.052 0.000 2.207 76 Y HA -0.087 4.464 4.550 0.001 0.000 0.287 76 Y C 2.881 178.840 175.900 0.098 0.000 1.156 76 Y CA 0.244 58.355 58.100 0.017 0.000 1.182 76 Y CB -1.304 37.188 38.460 0.053 0.000 0.979 76 Y HN 0.189 nan 8.280 nan 0.000 0.521 77 S N -0.275 115.598 115.700 0.287 0.000 2.368 77 S HA -0.174 4.296 4.470 0.000 0.000 0.225 77 S C 1.962 176.644 174.600 0.137 0.000 1.030 77 S CA 1.365 59.707 58.200 0.238 0.000 0.999 77 S CB -0.189 63.142 63.200 0.219 0.000 0.844 77 S HN 0.405 nan 8.310 nan 0.000 0.459 78 K N 0.729 121.184 120.400 0.093 0.000 2.057 78 K HA -0.011 4.309 4.320 0.000 0.000 0.206 78 K C 2.085 178.720 176.600 0.059 0.000 1.050 78 K CA 0.917 57.240 56.287 0.059 0.000 0.935 78 K CB -0.323 32.196 32.500 0.033 0.000 0.715 78 K HN 0.164 nan 8.250 nan 0.000 0.439 79 L N 0.722 121.986 121.223 0.068 0.000 2.005 79 L HA -0.140 4.200 4.340 0.000 0.000 0.207 79 L C 1.735 178.624 176.870 0.032 0.000 1.072 79 L CA 1.649 56.517 54.840 0.047 0.000 0.744 79 L CB -0.464 41.628 42.059 0.054 0.000 0.895 79 L HN 0.061 nan 8.230 nan 0.000 0.433 80 L N -0.706 120.540 121.223 0.039 0.000 2.093 80 L HA -0.195 4.146 4.340 0.000 0.000 0.208 80 L C 2.675 179.599 176.870 0.090 0.000 1.085 80 L CA 1.418 56.274 54.840 0.026 0.000 0.755 80 L CB -1.713 40.360 42.059 0.023 0.000 0.904 80 L HN 0.413 nan 8.230 nan 0.000 0.435 81 C N -0.749 118.605 119.300 0.089 0.000 2.440 81 C HA -0.014 4.446 4.460 0.000 0.000 0.278 81 C C 2.823 177.850 174.990 0.061 0.000 1.295 81 C CA 0.561 59.624 59.018 0.076 0.000 1.738 81 C CB -1.401 26.376 27.740 0.062 0.000 1.987 81 C HN 0.670 nan 8.230 nan 0.000 0.492 82 G N 0.288 109.121 108.800 0.055 0.000 2.404 82 G HA2 -0.128 3.832 3.960 0.000 0.000 0.215 82 G HA3 -0.128 3.832 3.960 0.000 0.000 0.215 82 G C 1.425 176.365 174.900 0.066 0.000 1.174 82 G CA 0.573 45.701 45.100 0.047 0.000 0.780 82 G HN 0.316 nan 8.290 nan 0.000 0.537 83 L N 0.593 121.869 121.223 0.089 0.000 1.989 83 L HA 0.017 4.357 4.340 0.000 0.000 0.211 83 L C 2.971 179.964 176.870 0.205 0.000 1.071 83 L CA 1.234 56.165 54.840 0.152 0.000 0.749 83 L CB -1.017 41.129 42.059 0.146 0.000 0.890 83 L HN 0.196 nan 8.230 nan 0.000 0.431 84 L N -1.467 119.870 121.223 0.190 0.000 2.093 84 L HA -0.161 4.179 4.340 0.000 0.000 0.208 84 L C 2.587 179.485 176.870 0.047 0.000 1.085 84 L CA 1.040 55.969 54.840 0.148 0.000 0.755 84 L CB -0.775 41.374 42.059 0.151 0.000 0.904 84 L HN 0.259 nan 8.230 nan 0.000 0.435 85 A N -0.148 122.697 122.820 0.041 0.000 1.898 85 A HA -0.233 4.087 4.320 0.000 0.000 0.216 85 A C 2.282 179.868 177.584 0.002 0.000 1.181 85 A CA 1.780 53.821 52.037 0.007 0.000 0.620 85 A CB -0.390 18.614 19.000 0.006 0.000 0.819 85 A HN 0.454 nan 8.150 nan 0.000 0.442 86 E N -0.901 119.312 120.200 0.023 0.000 2.028 86 E HA -0.162 4.188 4.350 0.000 0.000 0.190 86 E C 2.262 178.862 176.600 0.001 0.000 0.984 86 E CA 0.849 57.260 56.400 0.017 0.000 0.800 86 E CB -0.023 29.698 29.700 0.036 0.000 0.758 86 E HN 0.367 nan 8.360 nan 0.000 0.448 87 R N -0.186 120.321 120.500 0.011 0.000 2.115 87 R HA 0.090 4.430 4.340 0.000 0.000 0.226 87 R C 1.776 177.964 176.300 -0.187 0.000 1.100 87 R CA 0.884 56.947 56.100 -0.062 0.000 0.980 87 R CB 0.127 30.433 30.300 0.011 0.000 0.875 87 R HN 0.244 nan 8.270 nan 0.000 0.445 88 L N -0.963 120.155 121.223 -0.174 0.000 2.858 88 L HA 0.308 4.649 4.340 0.000 0.000 0.251 88 L C -0.238 176.572 176.870 -0.100 0.000 1.149 88 L CA -0.365 54.366 54.840 -0.182 0.000 0.955 88 L CB 0.454 42.385 42.059 -0.212 0.000 1.289 88 L HN -0.023 nan 8.230 nan 0.000 0.542 89 R N 0.410 120.869 120.500 -0.068 0.000 3.651 89 R HA -0.132 4.208 4.340 0.000 0.000 0.292 89 R C -0.548 175.721 176.300 -0.052 0.000 1.161 89 R CA 0.688 56.757 56.100 -0.051 0.000 0.787 89 R CB -2.718 27.552 30.300 -0.050 0.000 1.249 89 R HN 0.301 nan 8.270 nan 0.000 0.476 90 I N -0.384 120.157 120.570 -0.050 0.000 2.385 90 I HA 0.199 4.369 4.170 0.000 0.000 0.294 90 I C 0.893 176.973 176.117 -0.061 0.000 0.988 90 I CA -0.631 60.635 61.300 -0.057 0.000 1.265 90 I CB 1.793 39.766 38.000 -0.046 0.000 1.388 90 I HN 0.102 nan 8.210 nan 0.000 0.480 91 S N 7.756 123.402 115.700 -0.091 0.000 2.528 91 S HA 0.246 4.716 4.470 0.000 0.000 0.277 91 S C -1.046 173.480 174.600 -0.124 0.000 1.297 91 S CA -1.412 56.729 58.200 -0.098 0.000 1.052 91 S CB 0.897 64.028 63.200 -0.114 0.000 0.917 91 S HN 0.464 nan 8.310 nan 0.000 0.492 92 P HA -0.169 nan 4.420 nan 0.000 0.217 92 P C 0.647 177.874 177.300 -0.122 0.000 1.148 92 P CA 1.309 64.367 63.100 -0.070 0.000 0.828 92 P CB -0.126 31.557 31.700 -0.029 0.000 0.783 93 D N -0.603 119.697 120.400 -0.167 0.000 2.347 93 D HA -0.119 4.521 4.640 0.000 0.000 0.215 93 D C 1.295 177.271 176.300 -0.540 0.000 0.976 93 D CA 0.502 54.367 54.000 -0.225 0.000 0.884 93 D CB -0.784 39.922 40.800 -0.158 0.000 0.915 93 D HN 0.212 nan 8.370 nan 0.000 0.526 94 R N 0.175 120.297 120.500 -0.630 0.000 2.831 94 R HA 0.379 4.719 4.340 0.000 0.000 0.337 94 R C -0.912 174.907 176.300 -0.801 0.000 1.200 94 R CA -0.196 55.208 56.100 -1.161 0.000 1.088 94 R CB 1.006 30.895 30.300 -0.686 0.000 1.397 94 R HN -0.017 nan 8.270 nan 0.000 0.581 95 V N 1.127 120.746 119.914 -0.492 0.000 2.623 95 V HA 0.346 4.467 4.120 0.000 0.000 0.304 95 V C -1.219 174.942 176.094 0.111 0.000 1.054 95 V CA -0.924 61.321 62.300 -0.092 0.000 0.882 95 V CB 2.079 33.896 31.823 -0.011 0.000 1.002 95 V HN 0.098 nan 8.190 nan 0.000 0.424 96 Y N 4.469 124.907 120.300 0.230 0.000 2.429 96 Y HA 0.749 5.300 4.550 0.000 0.000 0.342 96 Y C -0.049 175.888 175.900 0.061 0.000 1.004 96 Y CA -1.812 56.384 58.100 0.160 0.000 1.075 96 Y CB 2.065 40.614 38.460 0.149 0.000 1.214 96 Y HN 0.454 nan 8.280 nan 0.000 0.455 97 I N 3.136 123.797 120.570 0.151 0.000 2.500 97 I HA 0.317 4.487 4.170 0.000 0.000 0.286 97 I C -0.836 175.081 176.117 -0.333 0.000 1.063 97 I CA -0.544 60.706 61.300 -0.084 0.000 1.062 97 I CB 1.554 39.464 38.000 -0.149 0.000 1.223 97 I HN 0.514 nan 8.210 nan 0.000 0.435 98 N N 4.907 123.417 118.700 -0.316 0.000 2.479 98 N HA 0.445 5.185 4.740 0.000 0.000 0.285 98 N C -1.454 173.639 175.510 -0.696 0.000 1.075 98 N CA -0.510 52.269 53.050 -0.453 0.000 0.967 98 N CB 1.057 39.339 38.487 -0.342 0.000 1.137 98 N HN 0.368 nan 8.380 nan 0.000 0.472 99 Y N 1.725 121.769 120.300 -0.427 0.000 2.360 99 Y HA 0.355 4.906 4.550 0.001 0.000 0.337 99 Y C -0.818 174.752 175.900 -0.550 0.000 1.039 99 Y CA -0.462 57.450 58.100 -0.313 0.000 1.109 99 Y CB 0.831 39.234 38.460 -0.095 0.000 1.201 99 Y HN 0.425 nan 8.280 nan 0.000 0.458 100 Y N 1.365 121.672 120.300 0.012 0.000 2.329 100 Y HA 0.223 4.773 4.550 0.000 0.000 0.328 100 Y C -0.569 175.367 175.900 0.060 0.000 0.992 100 Y CA -1.403 56.689 58.100 -0.014 0.000 1.151 100 Y CB 1.379 39.752 38.460 -0.146 0.000 1.150 100 Y HN 0.501 nan 8.280 nan 0.000 0.450 101 D N 4.237 124.759 120.400 0.204 0.000 2.316 101 D HA 0.233 4.873 4.640 0.000 0.000 0.245 101 D C -0.596 175.793 176.300 0.149 0.000 1.171 101 D CA -0.051 54.035 54.000 0.143 0.000 0.856 101 D CB 0.724 41.580 40.800 0.092 0.000 1.090 101 D HN 0.332 nan 8.370 nan 0.000 0.476 102 M N 2.882 122.562 119.600 0.134 0.000 2.264 102 M HA 0.206 4.686 4.480 0.000 0.000 0.352 102 M C 0.377 176.722 176.300 0.075 0.000 1.173 102 M CA -0.655 54.715 55.300 0.116 0.000 1.075 102 M CB 1.035 33.709 32.600 0.122 0.000 1.621 102 M HN 0.331 nan 8.290 nan 0.000 0.457 103 N N 1.457 120.202 118.700 0.074 0.000 2.514 103 N HA 0.229 4.969 4.740 0.000 0.000 0.277 103 N C 0.559 176.114 175.510 0.075 0.000 1.126 103 N CA 0.155 53.242 53.050 0.061 0.000 0.978 103 N CB 1.476 39.997 38.487 0.057 0.000 1.106 103 N HN 0.744 nan 8.380 nan 0.000 0.461 104 A N 3.778 126.644 122.820 0.076 0.000 2.076 104 A HA -0.103 4.217 4.320 0.000 0.000 0.220 104 A C 1.986 179.662 177.584 0.152 0.000 1.160 104 A CA 1.816 53.935 52.037 0.136 0.000 0.653 104 A CB -0.531 18.552 19.000 0.138 0.000 0.801 104 A HN 0.809 nan 8.150 nan 0.000 0.455 105 A N -1.019 121.859 122.820 0.097 0.000 2.067 105 A HA 0.108 4.429 4.320 0.000 0.000 0.217 105 A C 1.916 179.541 177.584 0.068 0.000 1.156 105 A CA 1.393 53.475 52.037 0.075 0.000 0.683 105 A CB -0.289 18.743 19.000 0.053 0.000 0.808 105 A HN 0.366 nan 8.150 nan 0.000 0.455 106 S N -0.369 115.376 115.700 0.074 0.000 2.622 106 S HA 0.368 4.839 4.470 0.000 0.000 0.236 106 S C -0.281 174.365 174.600 0.076 0.000 0.956 106 S CA -0.095 58.142 58.200 0.062 0.000 0.971 106 S CB 0.013 63.245 63.200 0.053 0.000 0.782 106 S HN 0.161 nan 8.310 nan 0.000 0.468 107 V N 1.391 121.375 119.914 0.117 0.000 2.482 107 V HA 0.652 4.772 4.120 0.000 0.000 0.295 107 V C 0.320 176.508 176.094 0.157 0.000 1.026 107 V CA -0.746 61.650 62.300 0.161 0.000 0.856 107 V CB 1.554 33.528 31.823 0.250 0.000 1.001 107 V HN 0.328 nan 8.190 nan 0.000 0.424 108 G N 4.390 113.252 108.800 0.104 0.000 2.371 108 G HA2 0.740 4.700 3.960 0.000 0.000 0.326 108 G HA3 0.740 4.700 3.960 0.000 0.000 0.326 108 G C -1.182 173.793 174.900 0.124 0.000 1.127 108 G CA -0.452 44.677 45.100 0.048 0.000 0.885 108 G HN 0.879 nan 8.290 nan 0.000 0.477 109 W N 2.544 123.714 121.300 -0.216 0.000 3.571 109 W HA 0.433 5.093 4.660 0.000 0.000 0.294 109 W C -0.469 175.934 176.519 -0.193 0.000 1.257 109 W CA -1.279 55.969 57.345 -0.162 0.000 1.206 109 W CB 0.035 29.428 29.460 -0.111 0.000 1.325 109 W HN 0.782 nan 8.180 nan 0.000 0.546 110 N N 3.996 122.215 118.700 -0.801 0.000 2.667 110 N HA -0.321 4.419 4.740 0.000 0.000 0.263 110 N C 0.224 175.374 175.510 -0.599 0.000 1.038 110 N CA 1.658 54.149 53.050 -0.931 0.000 0.749 110 N CB -0.909 36.513 38.487 -1.775 0.000 0.892 110 N HN 0.755 nan 8.380 nan 0.000 0.546 111 N N -1.458 117.029 118.700 -0.354 0.000 2.778 111 N HA -0.245 4.495 4.740 0.000 0.000 0.249 111 N C -0.437 174.945 175.510 -0.214 0.000 1.069 111 N CA 1.319 54.226 53.050 -0.237 0.000 0.831 111 N CB -0.755 37.609 38.487 -0.206 0.000 1.142 111 N HN 0.582 nan 8.380 nan 0.000 0.573 112 S N -2.023 113.521 115.700 -0.259 0.000 2.800 112 S HA 0.745 5.215 4.470 0.000 0.000 0.293 112 S C -1.086 173.414 174.600 -0.167 0.000 1.209 112 S CA 0.020 58.110 58.200 -0.184 0.000 0.884 112 S CB 1.302 64.394 63.200 -0.179 0.000 1.244 112 S HN 0.328 nan 8.310 nan 0.000 0.540 113 T N -0.729 113.752 114.554 -0.122 0.000 2.916 113 T HA 0.646 4.996 4.350 0.000 0.000 0.292 113 T C 0.043 174.665 174.700 -0.130 0.000 1.064 113 T CA -0.495 61.545 62.100 -0.101 0.000 1.011 113 T CB 0.695 69.560 68.868 -0.005 0.000 1.152 113 T HN 0.344 nan 8.240 nan 0.000 0.510 114 F N 1.186 121.215 119.950 0.132 0.000 2.722 114 F HA 0.360 4.887 4.527 0.000 0.000 0.298 114 F C 1.940 177.766 175.800 0.044 0.000 1.175 114 F CA 0.245 58.290 58.000 0.075 0.000 1.462 114 F CB -0.896 38.091 39.000 -0.023 0.000 1.111 114 F HN 0.829 nan 8.300 nan 0.000 0.592 115 A N 0.000 122.908 122.820 0.147 0.000 2.254 115 A HA 0.000 4.320 4.320 0.000 0.000 0.244 115 A CA 0.000 52.098 52.037 0.102 0.000 0.836 115 A CB 0.000 19.042 19.000 0.069 0.000 0.831 115 A HN 0.000 nan 8.150 nan 0.000 0.486