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 2i7f_1_A DATA FIRST_RESID 3 DATA SEQUENCE NKLRLCQVAS VKDGEPVAVY QEKMPALAVY NVDGEVFVTD NLCTHGNAML DATA SEQUENCE TDGYQDGTII ECPFHGGSFD IATGAAKAFP CQIPIKTYPV TIEDGWVCID DATA SEQUENCE QP 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.502 175.510 -0.013 0.000 1.280 3 N CA 0.000 53.044 53.050 -0.010 0.000 0.885 3 N CB 0.000 38.479 38.487 -0.013 0.000 1.341 4 K N 1.397 121.783 120.400 -0.023 0.000 2.203 4 K HA 0.538 4.859 4.320 0.001 0.000 0.251 4 K C -1.154 175.418 176.600 -0.048 0.000 0.944 4 K CA -0.511 55.760 56.287 -0.026 0.000 0.829 4 K CB 2.433 34.921 32.500 -0.020 0.000 1.125 4 K HN 0.270 nan 8.250 nan 0.000 0.430 5 L N 2.911 124.105 121.223 -0.049 0.000 2.305 5 L HA 0.442 4.783 4.340 0.001 0.000 0.284 5 L C 0.042 176.873 176.870 -0.065 0.000 1.013 5 L CA -0.839 53.959 54.840 -0.070 0.000 0.819 5 L CB 1.501 43.517 42.059 -0.072 0.000 1.227 5 L HN 0.392 nan 8.230 nan 0.000 0.417 6 R N 3.191 123.624 120.500 -0.111 0.000 2.389 6 R HA 0.245 4.586 4.340 0.001 0.000 0.295 6 R C 0.566 176.880 176.300 0.023 0.000 1.075 6 R CA -0.135 55.920 56.100 -0.075 0.000 1.005 6 R CB 1.049 31.104 30.300 -0.408 0.000 0.987 6 R HN 0.655 nan 8.270 nan 0.000 0.452 7 L N 1.988 123.302 121.223 0.151 0.000 2.269 7 L HA 0.218 4.559 4.340 0.001 0.000 0.200 7 L C 0.661 177.678 176.870 0.246 0.000 1.069 7 L CA 0.236 55.150 54.840 0.123 0.000 0.804 7 L CB 0.199 42.277 42.059 0.032 0.000 0.987 7 L HN 0.776 nan 8.230 nan 0.000 0.468 8 C N -2.853 116.666 119.300 0.365 0.000 3.197 8 C HA 0.328 4.789 4.460 0.001 0.000 0.343 8 C C -0.911 173.979 174.990 -0.166 0.000 1.291 8 C CA -1.317 57.803 59.018 0.170 0.000 1.191 8 C CB 1.017 28.771 27.740 0.023 0.000 1.444 8 C HN 0.271 nan 8.230 nan 0.000 0.468 9 Q N 0.949 120.355 119.800 -0.657 0.000 2.352 9 Q HA 0.332 4.672 4.340 0.001 0.000 0.260 9 Q C 1.210 176.998 176.000 -0.354 0.000 0.976 9 Q CA -0.189 55.136 55.803 -0.796 0.000 0.881 9 Q CB 1.627 29.869 28.738 -0.825 0.000 1.235 9 Q HN 0.596 nan 8.270 nan 0.000 0.419 10 V N 2.320 122.069 119.914 -0.274 0.000 2.324 10 V HA -0.353 3.768 4.120 0.001 0.000 0.250 10 V C 1.997 178.009 176.094 -0.135 0.000 1.060 10 V CA 2.383 64.593 62.300 -0.150 0.000 1.042 10 V CB -0.945 30.811 31.823 -0.112 0.000 0.650 10 V HN 0.996 nan 8.190 nan 0.000 0.450 11 A N -0.593 122.127 122.820 -0.166 0.000 2.032 11 A HA -0.238 4.083 4.320 0.001 0.000 0.221 11 A C 2.395 179.913 177.584 -0.110 0.000 1.165 11 A CA 2.229 54.190 52.037 -0.126 0.000 0.645 11 A CB -0.607 18.310 19.000 -0.138 0.000 0.807 11 A HN 0.527 nan 8.150 nan 0.000 0.453 12 S N -1.068 114.550 115.700 -0.135 0.000 2.489 12 S HA 0.077 4.547 4.470 0.001 0.000 0.228 12 S C 0.499 175.056 174.600 -0.072 0.000 0.995 12 S CA 0.603 58.741 58.200 -0.104 0.000 0.934 12 S CB -0.074 63.053 63.200 -0.122 0.000 0.771 12 S HN 0.274 nan 8.310 nan 0.000 0.522 13 V N 2.985 122.861 119.914 -0.064 0.000 2.294 13 V HA 0.339 4.460 4.120 0.001 0.000 0.272 13 V C -0.314 175.773 176.094 -0.012 0.000 1.027 13 V CA -0.756 61.522 62.300 -0.036 0.000 0.823 13 V CB 0.678 32.485 31.823 -0.026 0.000 1.030 13 V HN 0.083 nan 8.190 nan 0.000 0.457 14 K N 2.419 122.816 120.400 -0.005 0.000 2.174 14 K HA 0.305 4.626 4.320 0.001 0.000 0.275 14 K C 0.095 176.718 176.600 0.038 0.000 1.015 14 K CA -0.512 55.782 56.287 0.011 0.000 0.933 14 K CB 0.615 33.118 32.500 0.004 0.000 1.025 14 K HN 0.573 nan 8.250 nan 0.000 0.463 15 D N 1.353 121.783 120.400 0.049 0.000 2.487 15 D HA 0.072 4.712 4.640 0.001 0.000 0.243 15 D C 0.959 177.298 176.300 0.064 0.000 1.154 15 D CA 1.737 55.780 54.000 0.070 0.000 0.876 15 D CB 0.553 41.391 40.800 0.062 0.000 1.161 15 D HN 0.699 nan 8.370 nan 0.000 0.478 16 G N 3.854 112.704 108.800 0.084 0.000 2.194 16 G HA2 -0.238 3.723 3.960 0.001 0.000 0.236 16 G HA3 -0.238 3.723 3.960 0.001 0.000 0.236 16 G C 0.118 175.058 174.900 0.067 0.000 0.987 16 G CA 0.120 45.267 45.100 0.078 0.000 0.635 16 G HN 0.556 nan 8.290 nan 0.000 0.520 17 E N 1.516 121.746 120.200 0.050 0.000 3.108 17 E HA 0.321 4.671 4.350 0.001 0.000 0.228 17 E C -2.698 173.894 176.600 -0.014 0.000 1.176 17 E CA -1.811 54.598 56.400 0.015 0.000 0.881 17 E CB 2.042 31.745 29.700 0.004 0.000 1.354 17 E HN 0.303 nan 8.360 nan 0.000 0.400 18 P HA 0.036 nan 4.420 nan 0.000 0.270 18 P C -0.288 176.909 177.300 -0.172 0.000 1.223 18 P CA -0.281 62.723 63.100 -0.160 0.000 0.785 18 P CB 0.986 32.487 31.700 -0.331 0.000 0.923 19 V N 1.285 121.072 119.914 -0.211 0.000 2.409 19 V HA 0.500 4.621 4.120 0.001 0.000 0.291 19 V C 0.362 176.355 176.094 -0.168 0.000 1.020 19 V CA -0.919 61.297 62.300 -0.140 0.000 0.848 19 V CB 1.270 33.033 31.823 -0.100 0.000 0.990 19 V HN 0.720 nan 8.190 nan 0.000 0.430 20 A N 5.191 127.946 122.820 -0.108 0.000 2.362 20 A HA 0.688 5.008 4.320 0.001 0.000 0.276 20 A C -0.435 177.114 177.584 -0.059 0.000 1.153 20 A CA -0.192 51.778 52.037 -0.112 0.000 0.813 20 A CB 0.497 19.511 19.000 0.022 0.000 1.081 20 A HN 0.698 nan 8.150 nan 0.000 0.507 21 V N 3.469 123.278 119.914 -0.175 0.000 2.487 21 V HA 0.340 4.460 4.120 0.001 0.000 0.298 21 V C -1.373 174.598 176.094 -0.204 0.000 1.028 21 V CA -0.320 61.933 62.300 -0.078 0.000 0.860 21 V CB 1.420 33.198 31.823 -0.076 0.000 0.991 21 V HN 0.764 nan 8.190 nan 0.000 0.427 22 Y N 3.285 123.564 120.300 -0.035 0.000 2.575 22 Y HA 0.472 5.023 4.550 0.001 0.000 0.326 22 Y C 0.328 176.208 175.900 -0.034 0.000 0.979 22 Y CA -0.358 57.721 58.100 -0.035 0.000 1.286 22 Y CB 1.231 39.674 38.460 -0.027 0.000 1.093 22 Y HN 0.481 nan 8.280 nan 0.000 0.501 23 Q N 3.572 123.393 119.800 0.034 0.000 2.256 23 Q HA 0.125 4.466 4.340 0.001 0.000 0.257 23 Q C 0.983 176.989 176.000 0.009 0.000 0.936 23 Q CA -0.256 55.551 55.803 0.006 0.000 0.903 23 Q CB 1.462 30.171 28.738 -0.048 0.000 1.263 23 Q HN 0.957 nan 8.270 nan 0.000 0.440 24 E N 2.712 122.918 120.200 0.010 0.000 2.204 24 E HA -0.192 4.159 4.350 0.001 0.000 0.195 24 E C 0.544 177.144 176.600 0.000 0.000 0.990 24 E CA 1.214 57.621 56.400 0.012 0.000 0.821 24 E CB 0.073 29.775 29.700 0.004 0.000 0.750 24 E HN 0.464 nan 8.360 nan 0.000 0.477 25 K N -0.511 119.879 120.400 -0.016 0.000 2.432 25 K HA 0.068 4.388 4.320 0.001 0.000 0.196 25 K C 0.384 176.976 176.600 -0.015 0.000 1.038 25 K CA 0.428 56.706 56.287 -0.016 0.000 0.986 25 K CB 0.192 32.678 32.500 -0.024 0.000 0.782 25 K HN 0.159 nan 8.250 nan 0.000 0.485 26 M N 0.471 120.055 119.600 -0.026 0.000 2.690 26 M HA 0.363 4.844 4.480 0.001 0.000 0.302 26 M C -2.483 173.802 176.300 -0.025 0.000 1.234 26 M CA -3.045 52.230 55.300 -0.041 0.000 0.853 26 M CB 0.797 33.325 32.600 -0.119 0.000 1.748 26 M HN -0.250 nan 8.290 nan 0.000 0.469 27 P HA 0.237 nan 4.420 nan 0.000 0.270 27 P C -0.698 176.548 177.300 -0.089 0.000 1.223 27 P CA -0.378 62.714 63.100 -0.013 0.000 0.785 27 P CB 0.029 31.744 31.700 0.026 0.000 0.923 28 A N 2.250 124.993 122.820 -0.128 0.000 2.587 28 A HA 0.174 4.495 4.320 0.001 0.000 0.235 28 A C 0.079 177.486 177.584 -0.295 0.000 1.044 28 A CA 0.442 52.257 52.037 -0.370 0.000 0.754 28 A CB -0.815 17.936 19.000 -0.415 0.000 0.968 28 A HN 0.496 nan 8.150 nan 0.000 0.509 29 L N 1.162 122.161 121.223 -0.373 0.000 2.341 29 L HA 0.734 5.075 4.340 0.001 0.000 0.267 29 L C 0.323 177.041 176.870 -0.253 0.000 1.009 29 L CA -0.630 54.064 54.840 -0.243 0.000 0.819 29 L CB 2.191 44.101 42.059 -0.248 0.000 1.323 29 L HN 0.789 nan 8.230 nan 0.000 0.425 30 A N 2.100 124.812 122.820 -0.181 0.000 2.343 30 A HA 0.798 5.118 4.320 0.001 0.000 0.316 30 A C -0.974 176.406 177.584 -0.340 0.000 1.104 30 A CA -0.499 51.347 52.037 -0.318 0.000 0.768 30 A CB 1.536 20.333 19.000 -0.339 0.000 1.213 30 A HN 0.363 nan 8.150 nan 0.000 0.456 31 V N 2.856 122.523 119.914 -0.413 0.000 2.495 31 V HA 0.553 4.673 4.120 0.001 0.000 0.298 31 V C -1.140 174.761 176.094 -0.321 0.000 1.031 31 V CA -0.406 61.758 62.300 -0.227 0.000 0.871 31 V CB 0.807 32.569 31.823 -0.101 0.000 0.988 31 V HN 0.781 nan 8.190 nan 0.000 0.432 32 Y N 2.230 122.580 120.300 0.083 0.000 2.536 32 Y HA 0.586 5.137 4.550 0.001 0.000 0.347 32 Y C 0.117 176.098 175.900 0.136 0.000 1.000 32 Y CA -1.257 56.908 58.100 0.107 0.000 1.051 32 Y CB 1.618 40.163 38.460 0.142 0.000 1.259 32 Y HN 0.595 nan 8.280 nan 0.000 0.468 33 N N 1.089 119.958 118.700 0.282 0.000 2.479 33 N HA 0.394 5.135 4.740 0.001 0.000 0.261 33 N C -2.095 173.549 175.510 0.225 0.000 0.979 33 N CA -0.419 52.757 53.050 0.210 0.000 0.930 33 N CB 1.372 39.923 38.487 0.107 0.000 1.172 33 N HN 0.443 nan 8.380 nan 0.000 0.499 34 V N 3.711 123.797 119.914 0.286 0.000 2.311 34 V HA 0.219 4.339 4.120 0.001 0.000 0.275 34 V C 0.307 176.505 176.094 0.175 0.000 1.022 34 V CA -0.565 61.856 62.300 0.201 0.000 0.830 34 V CB 0.644 32.548 31.823 0.136 0.000 1.012 34 V HN 0.855 nan 8.190 nan 0.000 0.452 35 D N 4.540 125.004 120.400 0.108 0.000 2.751 35 D HA -0.196 4.445 4.640 0.001 0.000 0.233 35 D C 1.230 177.577 176.300 0.078 0.000 1.149 35 D CA 2.068 56.116 54.000 0.080 0.000 0.682 35 D CB -1.051 39.791 40.800 0.070 0.000 1.068 35 D HN 1.349 nan 8.370 nan 0.000 0.429 36 G N -1.032 107.814 108.800 0.076 0.000 2.175 36 G HA2 -0.282 3.678 3.960 0.001 0.000 0.244 36 G HA3 -0.282 3.678 3.960 0.001 0.000 0.244 36 G C 0.119 175.043 174.900 0.039 0.000 0.982 36 G CA 0.325 45.454 45.100 0.049 0.000 0.641 36 G HN 0.520 nan 8.290 nan 0.000 0.527 37 E N -0.701 119.543 120.200 0.073 0.000 2.227 37 E HA 0.686 5.037 4.350 0.001 0.000 0.268 37 E C -0.092 176.464 176.600 -0.072 0.000 0.907 37 E CA -0.586 55.801 56.400 -0.022 0.000 0.786 37 E CB 2.404 32.100 29.700 -0.006 0.000 1.191 37 E HN 0.234 nan 8.360 nan 0.000 0.411 38 V N 3.463 123.200 119.914 -0.296 0.000 2.472 38 V HA 0.528 4.649 4.120 0.001 0.000 0.290 38 V C -0.793 174.945 176.094 -0.593 0.000 1.037 38 V CA -0.454 61.712 62.300 -0.224 0.000 0.908 38 V CB 0.442 32.199 31.823 -0.111 0.000 0.985 38 V HN 0.510 nan 8.190 nan 0.000 0.454 39 F N 2.485 122.515 119.950 0.135 0.000 2.588 39 F HA 0.766 5.294 4.527 0.001 0.000 0.314 39 F C -0.281 175.673 175.800 0.258 0.000 1.069 39 F CA -0.947 57.142 58.000 0.148 0.000 0.931 39 F CB 2.260 41.302 39.000 0.069 0.000 1.260 39 F HN 0.138 nan 8.300 nan 0.000 0.465 40 V N 1.093 121.241 119.914 0.390 0.000 2.577 40 V HA 0.694 4.815 4.120 0.001 0.000 0.303 40 V C -0.504 175.835 176.094 0.409 0.000 1.042 40 V CA -0.664 61.839 62.300 0.339 0.000 0.872 40 V CB 2.022 33.955 31.823 0.184 0.000 0.998 40 V HN 0.902 nan 8.190 nan 0.000 0.423 41 T N -0.268 114.531 114.554 0.407 0.000 2.916 41 T HA 0.557 4.908 4.350 0.001 0.000 0.292 41 T C -0.620 174.233 174.700 0.254 0.000 1.064 41 T CA -0.842 61.444 62.100 0.310 0.000 1.011 41 T CB 1.875 70.861 68.868 0.197 0.000 1.152 41 T HN 0.429 nan 8.240 nan 0.000 0.510 42 D N 1.244 121.776 120.400 0.220 0.000 2.478 42 D HA 0.051 4.691 4.640 0.001 0.000 0.234 42 D C 0.971 177.264 176.300 -0.011 0.000 1.154 42 D CA 0.315 54.369 54.000 0.091 0.000 0.874 42 D CB 0.496 41.322 40.800 0.043 0.000 1.198 42 D HN 0.750 nan 8.370 nan 0.000 0.455 43 N N 0.841 119.501 118.700 -0.066 0.000 2.368 43 N HA -0.059 4.682 4.740 0.001 0.000 0.176 43 N C 0.387 175.867 175.510 -0.050 0.000 1.021 43 N CA -0.301 52.696 53.050 -0.087 0.000 0.888 43 N CB 0.187 38.565 38.487 -0.181 0.000 0.995 43 N HN 0.171 nan 8.380 nan 0.000 0.437 44 L N 2.301 123.502 121.223 -0.037 0.000 2.500 44 L HA 0.086 4.427 4.340 0.001 0.000 0.272 44 L C 0.052 176.929 176.870 0.012 0.000 1.149 44 L CA 0.019 54.863 54.840 0.007 0.000 0.897 44 L CB -0.215 41.856 42.059 0.020 0.000 1.178 44 L HN 0.171 nan 8.230 nan 0.000 0.473 45 C N 4.011 123.359 119.300 0.079 0.000 2.550 45 C HA -0.003 4.458 4.460 0.001 0.000 0.406 45 C C 2.158 177.255 174.990 0.179 0.000 1.366 45 C CA 0.480 59.610 59.018 0.186 0.000 1.712 45 C CB -0.237 27.684 27.740 0.301 0.000 2.613 45 C HN 1.023 nan 8.230 nan 0.000 0.608 46 T N 0.998 115.709 114.554 0.261 0.000 3.088 46 T HA -0.076 4.275 4.350 0.001 0.000 0.259 46 T C 1.582 176.413 174.700 0.217 0.000 1.122 46 T CA 1.527 63.750 62.100 0.204 0.000 1.095 46 T CB -0.456 68.544 68.868 0.220 0.000 0.930 46 T HN 0.935 nan 8.240 nan 0.000 0.508 47 H N 1.000 120.177 119.070 0.179 0.000 2.520 47 H HA 0.401 4.957 4.556 0.001 0.000 0.279 47 H C 0.986 176.379 175.328 0.109 0.000 0.990 47 H CA 1.025 57.133 56.048 0.101 0.000 1.288 47 H CB 0.403 30.203 29.762 0.063 0.000 1.446 47 H HN 0.559 nan 8.280 nan 0.000 0.538 48 G N -0.114 108.737 108.800 0.085 0.000 2.570 48 G HA2 0.042 4.002 3.960 0.001 0.000 0.310 48 G HA3 0.042 4.002 3.960 0.001 0.000 0.310 48 G C -1.303 173.685 174.900 0.147 0.000 1.266 48 G CA -0.763 44.370 45.100 0.055 0.000 0.825 48 G HN 0.153 nan 8.290 nan 0.000 0.483 49 N N 1.471 120.272 118.700 0.170 0.000 3.034 49 N HA 0.573 5.314 4.740 0.001 0.000 0.265 49 N C -0.241 175.405 175.510 0.225 0.000 1.166 49 N CA 0.279 53.427 53.050 0.164 0.000 1.081 49 N CB 0.928 39.493 38.487 0.129 0.000 1.378 49 N HN 0.826 nan 8.380 nan 0.000 0.520 50 A N 1.337 124.264 122.820 0.180 0.000 2.539 50 A HA 0.712 5.033 4.320 0.001 0.000 0.296 50 A C -0.659 176.953 177.584 0.046 0.000 1.073 50 A CA -0.656 51.424 52.037 0.071 0.000 0.700 50 A CB 1.565 20.587 19.000 0.036 0.000 1.296 50 A HN 0.193 nan 8.150 nan 0.000 0.405 51 M N 2.461 122.055 119.600 -0.010 0.000 2.238 51 M HA 0.309 4.790 4.480 0.001 0.000 0.350 51 M C 0.812 177.094 176.300 -0.029 0.000 1.138 51 M CA -0.481 54.811 55.300 -0.014 0.000 1.040 51 M CB 0.830 33.420 32.600 -0.016 0.000 1.639 51 M HN 0.746 nan 8.290 nan 0.000 0.451 52 L N 1.616 122.840 121.223 0.002 0.000 2.191 52 L HA -0.185 4.156 4.340 0.001 0.000 0.212 52 L C 2.184 179.043 176.870 -0.018 0.000 1.103 52 L CA 1.536 56.401 54.840 0.042 0.000 0.769 52 L CB -0.759 41.376 42.059 0.127 0.000 0.908 52 L HN 0.834 nan 8.230 nan 0.000 0.438 53 T N -4.640 109.863 114.554 -0.084 0.000 3.007 53 T HA -0.137 4.213 4.350 0.001 0.000 0.270 53 T C 1.222 175.839 174.700 -0.139 0.000 1.107 53 T CA 0.970 62.990 62.100 -0.134 0.000 1.118 53 T CB -0.271 68.502 68.868 -0.159 0.000 0.889 53 T HN 0.216 nan 8.240 nan 0.000 0.506 54 D N 1.372 121.681 120.400 -0.151 0.000 2.340 54 D HA 0.244 4.885 4.640 0.001 0.000 0.220 54 D C 1.358 177.415 176.300 -0.405 0.000 1.039 54 D CA 0.245 54.114 54.000 -0.219 0.000 0.866 54 D CB 0.030 40.721 40.800 -0.181 0.000 0.913 54 D HN 0.609 nan 8.370 nan 0.000 0.523 55 G N -0.572 107.988 108.800 -0.399 0.000 2.882 55 G HA2 0.364 4.325 3.960 0.001 0.000 0.164 55 G HA3 0.364 4.325 3.960 0.001 0.000 0.164 55 G C -1.043 173.352 174.900 -0.842 0.000 1.429 55 G CA -0.379 44.303 45.100 -0.697 0.000 1.059 55 G HN 0.043 nan 8.290 nan 0.000 0.581 56 Y N -0.424 119.907 120.300 0.053 0.000 2.329 56 Y HA 0.434 4.985 4.550 0.001 0.000 0.328 56 Y C 0.122 176.062 175.900 0.067 0.000 0.992 56 Y CA -0.739 57.389 58.100 0.048 0.000 1.151 56 Y CB 1.807 40.285 38.460 0.029 0.000 1.150 56 Y HN 0.426 nan 8.280 nan 0.000 0.450 57 Q N 2.691 122.597 119.800 0.177 0.000 2.279 57 Q HA 0.225 4.566 4.340 0.001 0.000 0.256 57 Q C -1.194 174.877 176.000 0.118 0.000 0.937 57 Q CA -0.243 55.648 55.803 0.147 0.000 0.933 57 Q CB 0.925 29.758 28.738 0.159 0.000 1.189 57 Q HN 0.684 nan 8.270 nan 0.000 0.417 58 D N 3.670 124.119 120.400 0.082 0.000 2.412 58 D HA 0.346 4.987 4.640 0.001 0.000 0.276 58 D C 0.445 176.759 176.300 0.024 0.000 1.196 58 D CA 0.761 54.793 54.000 0.054 0.000 0.905 58 D CB 0.223 41.051 40.800 0.046 0.000 1.081 58 D HN 0.848 nan 8.370 nan 0.000 0.502 59 G N 2.735 111.550 108.800 0.025 0.000 2.557 59 G HA2 -0.372 3.589 3.960 0.001 0.000 0.292 59 G HA3 -0.372 3.589 3.960 0.001 0.000 0.292 59 G C 1.091 175.970 174.900 -0.035 0.000 1.162 59 G CA 0.789 45.891 45.100 0.004 0.000 0.964 59 G HN 0.764 nan 8.290 nan 0.000 0.541 60 T N -0.596 113.911 114.554 -0.079 0.000 3.129 60 T HA 0.519 4.869 4.350 0.001 0.000 0.251 60 T C 0.943 175.552 174.700 -0.151 0.000 1.117 60 T CA 0.797 62.796 62.100 -0.168 0.000 1.034 60 T CB 0.157 68.909 68.868 -0.195 0.000 0.968 60 T HN 0.529 nan 8.240 nan 0.000 0.526 61 I N 1.896 122.421 120.570 -0.074 0.000 2.359 61 I HA 0.510 4.680 4.170 0.001 0.000 0.294 61 I C -0.377 175.741 176.117 0.001 0.000 0.987 61 I CA -2.273 59.004 61.300 -0.038 0.000 1.225 61 I CB 1.244 39.238 38.000 -0.011 0.000 1.366 61 I HN 0.157 nan 8.210 nan 0.000 0.466 62 I N 6.092 126.680 120.570 0.030 0.000 2.354 62 I HA 0.294 4.464 4.170 0.001 0.000 0.292 62 I C 0.081 176.298 176.117 0.166 0.000 0.989 62 I CA -0.241 61.133 61.300 0.124 0.000 1.188 62 I CB 1.123 39.233 38.000 0.183 0.000 1.342 62 I HN 0.598 nan 8.210 nan 0.000 0.457 63 E N 6.564 126.870 120.200 0.176 0.000 2.197 63 E HA 0.248 4.599 4.350 0.001 0.000 0.281 63 E C -0.929 175.788 176.600 0.194 0.000 0.995 63 E CA -0.719 55.791 56.400 0.183 0.000 0.808 63 E CB 1.221 31.051 29.700 0.216 0.000 1.093 63 E HN 0.811 nan 8.360 nan 0.000 0.394 64 C N 6.468 125.874 119.300 0.177 0.000 2.676 64 C HA 0.175 4.636 4.460 0.001 0.000 0.416 64 C C -0.997 174.063 174.990 0.116 0.000 1.299 64 C CA -1.513 57.597 59.018 0.154 0.000 2.048 64 C CB 0.162 28.024 27.740 0.204 0.000 2.713 64 C HN 0.724 nan 8.230 nan 0.000 0.624 65 P HA -0.017 nan 4.420 nan 0.000 0.225 65 P C -0.101 177.134 177.300 -0.109 0.000 1.148 65 P CA 1.265 64.315 63.100 -0.084 0.000 0.779 65 P CB -0.043 31.471 31.700 -0.310 0.000 0.780 66 F N -1.136 118.777 119.950 -0.062 0.000 2.492 66 F HA 0.333 4.861 4.527 0.001 0.000 0.327 66 F C 1.466 177.145 175.800 -0.202 0.000 1.079 66 F CA -0.822 56.993 58.000 -0.309 0.000 0.967 66 F CB 0.377 38.940 39.000 -0.728 0.000 1.169 66 F HN 0.018 nan 8.300 nan 0.000 0.472 67 H N -0.027 119.204 119.070 0.268 0.000 3.898 67 H HA -0.167 4.389 4.556 0.001 0.000 0.171 67 H C 1.448 176.801 175.328 0.042 0.000 0.920 67 H CA 0.847 56.952 56.048 0.096 0.000 1.238 67 H CB -1.343 28.417 29.762 -0.003 0.000 0.997 67 H HN 1.089 nan 8.280 nan 0.000 0.380 68 G N -0.152 108.736 108.800 0.147 0.000 2.143 68 G HA2 -0.195 3.766 3.960 0.001 0.000 0.249 68 G HA3 -0.195 3.766 3.960 0.001 0.000 0.249 68 G C 0.675 175.596 174.900 0.035 0.000 0.981 68 G CA 0.339 45.491 45.100 0.087 0.000 0.665 68 G HN 1.068 nan 8.290 nan 0.000 0.528 69 G N -0.205 108.603 108.800 0.013 0.000 2.594 69 G HA2 0.665 4.626 3.960 0.001 0.000 0.243 69 G HA3 0.665 4.626 3.960 0.001 0.000 0.243 69 G C 0.326 175.157 174.900 -0.115 0.000 1.229 69 G CA 1.140 46.171 45.100 -0.114 0.000 0.843 69 G HN 1.851 nan 8.290 nan 0.000 0.578 70 S N -0.508 115.017 115.700 -0.291 0.000 2.570 70 S HA 0.785 5.256 4.470 0.001 0.000 0.270 70 S C -1.289 172.975 174.600 -0.561 0.000 1.149 70 S CA -0.942 57.115 58.200 -0.239 0.000 0.837 70 S CB 1.518 64.668 63.200 -0.082 0.000 1.124 70 S HN 0.459 nan 8.310 nan 0.000 0.465 71 F N 0.697 120.644 119.950 -0.005 0.000 2.603 71 F HA 0.500 5.028 4.527 0.001 0.000 0.317 71 F C 0.020 175.772 175.800 -0.080 0.000 1.066 71 F CA -0.826 57.153 58.000 -0.034 0.000 0.941 71 F CB 1.365 40.348 39.000 -0.029 0.000 1.291 71 F HN 0.652 nan 8.300 nan 0.000 0.472 72 D N 1.976 122.440 120.400 0.107 0.000 2.336 72 D HA 0.216 4.857 4.640 0.001 0.000 0.249 72 D C 1.124 177.352 176.300 -0.119 0.000 1.213 72 D CA 0.276 54.255 54.000 -0.036 0.000 0.870 72 D CB 0.861 41.632 40.800 -0.048 0.000 1.076 72 D HN 0.512 nan 8.370 nan 0.000 0.483 73 I N 3.287 123.693 120.570 -0.274 0.000 2.208 73 I HA -0.302 3.868 4.170 0.001 0.000 0.245 73 I C 2.329 178.184 176.117 -0.437 0.000 1.097 73 I CA 1.393 62.400 61.300 -0.489 0.000 1.363 73 I CB 0.016 37.560 38.000 -0.759 0.000 1.051 73 I HN 0.470 nan 8.210 nan 0.000 0.413 74 A N -0.208 122.284 122.820 -0.546 0.000 2.016 74 A HA -0.123 4.198 4.320 0.001 0.000 0.217 74 A C 2.317 179.788 177.584 -0.188 0.000 1.162 74 A CA 1.870 53.537 52.037 -0.617 0.000 0.662 74 A CB -0.676 17.870 19.000 -0.756 0.000 0.812 74 A HN 0.502 nan 8.150 nan 0.000 0.450 75 T N -6.321 108.151 114.554 -0.137 0.000 2.969 75 T HA 0.426 4.777 4.350 0.001 0.000 0.250 75 T C 1.512 176.196 174.700 -0.027 0.000 1.021 75 T CA 1.150 63.217 62.100 -0.054 0.000 1.003 75 T CB 0.415 69.257 68.868 -0.043 0.000 1.040 75 T HN 1.610 nan 8.240 nan 0.000 0.492 76 G N 1.804 110.587 108.800 -0.028 0.000 2.225 76 G HA2 -0.088 3.873 3.960 0.001 0.000 0.254 76 G HA3 -0.088 3.873 3.960 0.001 0.000 0.254 76 G C 0.477 175.443 174.900 0.109 0.000 0.988 76 G CA -0.036 45.065 45.100 0.002 0.000 0.625 76 G HN 1.344 nan 8.290 nan 0.000 0.527 77 A N 0.536 123.408 122.820 0.086 0.000 2.567 77 A HA 0.592 4.913 4.320 0.001 0.000 0.240 77 A C 1.059 178.752 177.584 0.183 0.000 1.053 77 A CA 1.286 53.385 52.037 0.102 0.000 0.755 77 A CB 0.159 19.181 19.000 0.036 0.000 0.978 77 A HN 2.160 nan 8.150 nan 0.000 0.507 78 A N 3.078 125.987 122.820 0.147 0.000 2.409 78 A HA 0.479 4.800 4.320 0.001 0.000 0.267 78 A C 0.976 178.488 177.584 -0.119 0.000 1.127 78 A CA -0.250 51.749 52.037 -0.064 0.000 0.795 78 A CB 0.276 19.254 19.000 -0.037 0.000 1.061 78 A HN 0.880 nan 8.150 nan 0.000 0.502 79 K N 1.966 122.238 120.400 -0.213 0.000 2.386 79 K HA 0.319 4.639 4.320 0.001 0.000 0.237 79 K C 0.907 177.443 176.600 -0.107 0.000 1.122 79 K CA 0.782 56.999 56.287 -0.116 0.000 0.838 79 K CB -0.243 32.207 32.500 -0.085 0.000 1.364 79 K HN 0.705 nan 8.250 nan 0.000 0.440 80 A N 2.267 125.009 122.820 -0.131 0.000 2.409 80 A HA 0.236 4.557 4.320 0.001 0.000 0.267 80 A C -0.281 177.256 177.584 -0.079 0.000 1.127 80 A CA -0.252 51.747 52.037 -0.064 0.000 0.795 80 A CB -0.568 18.403 19.000 -0.048 0.000 1.061 80 A HN 0.315 nan 8.150 nan 0.000 0.502 81 F N 5.312 125.181 119.950 -0.135 0.000 2.629 81 F HA 0.238 4.765 4.527 0.001 0.000 0.369 81 F C -1.128 174.572 175.800 -0.167 0.000 1.125 81 F CA -0.935 56.976 58.000 -0.149 0.000 1.330 81 F CB 0.897 39.833 39.000 -0.107 0.000 1.071 81 F HN 0.460 nan 8.300 nan 0.000 0.595 82 P HA 0.094 nan 4.420 nan 0.000 0.257 82 P C -0.332 176.422 177.300 -0.911 0.000 1.281 82 P CA 0.124 62.182 63.100 -1.736 0.000 0.826 82 P CB -0.471 30.118 31.700 -1.852 0.000 1.237 83 C N 1.009 119.978 119.300 -0.551 0.000 2.648 83 C HA 0.135 4.596 4.460 0.001 0.000 0.415 83 C C 1.801 176.663 174.990 -0.214 0.000 1.366 83 C CA 0.298 59.099 59.018 -0.362 0.000 1.756 83 C CB -0.784 26.528 27.740 -0.715 0.000 2.549 83 C HN 0.373 nan 8.230 nan 0.000 0.597 84 Q N 1.513 121.279 119.800 -0.056 0.000 2.360 84 Q HA 0.303 4.644 4.340 0.001 0.000 0.261 84 Q C -0.185 175.862 176.000 0.079 0.000 0.802 84 Q CA 0.135 55.948 55.803 0.018 0.000 0.983 84 Q CB 0.376 29.138 28.738 0.040 0.000 1.211 84 Q HN 0.730 nan 8.270 nan 0.000 0.523 85 I N 3.648 124.297 120.570 0.133 0.000 2.352 85 I HA 0.208 4.379 4.170 0.001 0.000 0.290 85 I C -2.285 173.970 176.117 0.231 0.000 1.036 85 I CA -2.147 59.240 61.300 0.145 0.000 1.336 85 I CB 0.917 38.992 38.000 0.125 0.000 1.407 85 I HN -0.163 nan 8.210 nan 0.000 0.497 86 P HA 0.019 nan 4.420 nan 0.000 0.266 86 P C -0.249 177.092 177.300 0.068 0.000 1.195 86 P CA -0.218 62.992 63.100 0.182 0.000 0.768 86 P CB 0.544 32.295 31.700 0.085 0.000 0.838 87 I N 2.510 123.026 120.570 -0.090 0.000 2.634 87 I HA 0.073 4.243 4.170 0.001 0.000 0.284 87 I C 0.616 176.627 176.117 -0.177 0.000 1.124 87 I CA -0.438 60.652 61.300 -0.350 0.000 1.417 87 I CB 0.252 37.730 38.000 -0.870 0.000 1.396 87 I HN 0.144 nan 8.210 nan 0.000 0.571 88 K N 5.118 125.419 120.400 -0.165 0.000 2.368 88 K HA 0.256 4.577 4.320 0.001 0.000 0.282 88 K C -0.384 176.072 176.600 -0.240 0.000 1.035 88 K CA 0.010 56.168 56.287 -0.215 0.000 0.973 88 K CB 0.285 32.642 32.500 -0.237 0.000 0.957 88 K HN 0.770 nan 8.250 nan 0.000 0.474 89 T N 1.052 115.435 114.554 -0.285 0.000 2.952 89 T HA 0.524 4.875 4.350 0.001 0.000 0.286 89 T C -0.905 173.551 174.700 -0.407 0.000 1.024 89 T CA -0.659 61.335 62.100 -0.177 0.000 1.029 89 T CB 0.592 69.439 68.868 -0.035 0.000 1.094 89 T HN 0.393 nan 8.240 nan 0.000 0.515 90 Y N 0.135 120.466 120.300 0.053 0.000 2.442 90 Y HA 0.515 5.066 4.550 0.001 0.000 0.344 90 Y C -2.514 173.414 175.900 0.047 0.000 0.976 90 Y CA -2.574 55.550 58.100 0.040 0.000 1.040 90 Y CB 1.808 40.285 38.460 0.029 0.000 1.228 90 Y HN 0.540 nan 8.280 nan 0.000 0.451 91 P HA 0.160 nan 4.420 nan 0.000 0.271 91 P C -0.966 176.387 177.300 0.088 0.000 1.220 91 P CA -0.122 63.036 63.100 0.098 0.000 0.768 91 P CB 0.719 32.459 31.700 0.067 0.000 0.848 92 V N 3.827 123.764 119.914 0.040 0.000 2.483 92 V HA 0.458 4.579 4.120 0.001 0.000 0.295 92 V C 0.316 176.405 176.094 -0.009 0.000 1.035 92 V CA -0.220 62.086 62.300 0.010 0.000 0.896 92 V CB 1.853 33.654 31.823 -0.036 0.000 0.986 92 V HN 0.513 nan 8.190 nan 0.000 0.447 93 T N 5.202 119.759 114.554 0.004 0.000 2.887 93 T HA 0.662 5.012 4.350 0.001 0.000 0.288 93 T C -0.379 174.330 174.700 0.014 0.000 1.021 93 T CA -0.329 61.773 62.100 0.004 0.000 1.000 93 T CB 1.679 70.555 68.868 0.013 0.000 1.034 93 T HN 0.387 nan 8.240 nan 0.000 0.467 94 I N 2.798 123.375 120.570 0.012 0.000 2.321 94 I HA 0.308 4.478 4.170 0.001 0.000 0.291 94 I C -0.008 176.139 176.117 0.050 0.000 0.998 94 I CA -0.538 60.781 61.300 0.032 0.000 1.227 94 I CB 0.950 38.953 38.000 0.006 0.000 1.368 94 I HN 0.402 nan 8.210 nan 0.000 0.466 95 E N 5.593 125.851 120.200 0.095 0.000 2.186 95 E HA 0.155 4.505 4.350 0.001 0.000 0.255 95 E C -0.752 175.945 176.600 0.163 0.000 0.881 95 E CA -0.432 56.026 56.400 0.097 0.000 0.752 95 E CB 1.325 31.069 29.700 0.073 0.000 1.176 95 E HN 0.553 nan 8.360 nan 0.000 0.421 96 D N 2.328 122.800 120.400 0.120 0.000 2.699 96 D HA -0.210 4.431 4.640 0.001 0.000 0.239 96 D C 0.918 177.326 176.300 0.180 0.000 1.136 96 D CA 1.802 55.888 54.000 0.142 0.000 0.668 96 D CB -0.982 39.913 40.800 0.159 0.000 1.060 96 D HN 0.900 nan 8.370 nan 0.000 0.429 97 G N -1.837 107.007 108.800 0.074 0.000 2.184 97 G HA2 -0.332 3.629 3.960 0.001 0.000 0.264 97 G HA3 -0.332 3.629 3.960 0.001 0.000 0.264 97 G C 0.175 174.967 174.900 -0.179 0.000 0.975 97 G CA 0.344 45.409 45.100 -0.059 0.000 0.642 97 G HN 0.354 nan 8.290 nan 0.000 0.536 98 W N -0.073 121.214 121.300 -0.021 0.000 2.417 98 W HA 0.612 5.273 4.660 0.001 0.000 0.317 98 W C 0.467 176.968 176.519 -0.030 0.000 1.121 98 W CA -0.903 56.428 57.345 -0.025 0.000 1.208 98 W CB 1.388 30.834 29.460 -0.024 0.000 1.253 98 W HN 0.091 nan 8.180 nan 0.000 0.533 99 V N 4.628 124.638 119.914 0.159 0.000 2.446 99 V HA 0.054 4.174 4.120 0.001 0.000 0.276 99 V C 0.228 176.400 176.094 0.130 0.000 1.030 99 V CA -0.282 62.077 62.300 0.098 0.000 1.033 99 V CB -0.904 30.943 31.823 0.041 0.000 0.993 99 V HN 0.612 nan 8.190 nan 0.000 0.477 100 C N 6.224 125.572 119.300 0.080 0.000 2.667 100 C HA 0.831 5.292 4.460 0.001 0.000 0.323 100 C C 0.040 175.041 174.990 0.019 0.000 1.214 100 C CA -0.873 58.173 59.018 0.047 0.000 1.721 100 C CB 1.219 28.983 27.740 0.040 0.000 2.275 100 C HN 0.895 nan 8.230 nan 0.000 0.491 101 I N -1.245 119.322 120.570 -0.005 0.000 3.042 101 I HA 0.642 4.812 4.170 0.001 0.000 0.310 101 I C -1.109 175.010 176.117 0.003 0.000 1.117 101 I CA -0.453 60.849 61.300 0.004 0.000 1.003 101 I CB 1.321 39.296 38.000 -0.042 0.000 1.228 101 I HN 0.334 nan 8.210 nan 0.000 0.443 102 D N 2.467 122.888 120.400 0.035 0.000 2.345 102 D HA 0.139 4.780 4.640 0.001 0.000 0.247 102 D C -0.457 175.854 176.300 0.020 0.000 1.108 102 D CA 0.149 54.166 54.000 0.029 0.000 0.894 102 D CB 1.039 41.866 40.800 0.046 0.000 1.203 102 D HN 0.540 nan 8.370 nan 0.000 0.430 103 Q N 1.834 121.637 119.800 0.004 0.000 2.255 103 Q HA 0.167 4.507 4.340 0.001 0.000 0.280 103 Q C -1.879 174.136 176.000 0.025 0.000 1.068 103 Q CA -0.882 54.921 55.803 0.001 0.000 0.911 103 Q CB 0.588 29.320 28.738 -0.008 0.000 1.157 103 Q HN 0.279 nan 8.270 nan 0.000 0.380 104 P HA 0.000 nan 4.420 nan 0.000 0.216 104 P CA 0.000 63.136 63.100 0.061 0.000 0.800 104 P CB 0.000 31.770 31.700 0.117 0.000 0.726