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 1xmq_1_Q DATA FIRST_RESID 2 DATA SEQUENCE PKKVLTGVVV SDKMQKTVTV LVERQFPHPL YGKVIKRSKK YLAHDPEEKY DATA SEQUENCE KLGDVVEIIE SRPISKRKRF RVLRLVESGR MDLVEKYLIR RQNYQSLSKR DATA SEQUENCE GGKA 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 0.000 177.291 177.300 -0.015 0.000 1.155 2 P CA 0.000 63.093 63.100 -0.012 0.000 0.800 2 P CB 0.000 31.696 31.700 -0.007 0.000 0.726 3 K N 1.526 121.913 120.400 -0.021 0.000 2.491 3 K HA 0.106 4.426 4.320 -0.000 0.000 0.279 3 K C 0.394 176.991 176.600 -0.005 0.000 1.026 3 K CA -0.124 56.145 56.287 -0.030 0.000 1.070 3 K CB 0.632 33.108 32.500 -0.040 0.000 0.887 3 K HN 0.291 nan 8.250 nan 0.000 0.481 4 K N 2.188 122.594 120.400 0.010 0.000 2.448 4 K HA 0.035 4.355 4.320 -0.000 0.000 0.278 4 K C -0.939 175.711 176.600 0.082 0.000 1.009 4 K CA 0.039 56.356 56.287 0.050 0.000 0.995 4 K CB 0.628 33.184 32.500 0.093 0.000 0.917 4 K HN 0.266 nan 8.250 nan 0.000 0.481 5 V N 6.303 126.238 119.914 0.035 0.000 2.487 5 V HA 0.474 4.594 4.120 -0.000 0.000 0.298 5 V C -0.465 175.600 176.094 -0.048 0.000 1.028 5 V CA -0.854 61.453 62.300 0.013 0.000 0.860 5 V CB 1.179 33.003 31.823 0.002 0.000 0.991 5 V HN 0.629 nan 8.190 nan 0.000 0.427 6 L N 3.092 124.241 121.223 -0.123 0.000 2.371 6 L HA 0.732 5.072 4.340 -0.000 0.000 0.262 6 L C -0.178 176.592 176.870 -0.167 0.000 1.006 6 L CA -0.441 54.287 54.840 -0.186 0.000 0.818 6 L CB 2.766 44.595 42.059 -0.383 0.000 1.354 6 L HN 0.525 nan 8.230 nan 0.000 0.415 7 T N 0.427 114.910 114.554 -0.119 0.000 2.885 7 T HA 0.821 5.171 4.350 -0.000 0.000 0.285 7 T C -0.069 174.580 174.700 -0.085 0.000 1.019 7 T CA -0.447 61.598 62.100 -0.092 0.000 1.010 7 T CB 2.098 70.934 68.868 -0.052 0.000 1.022 7 T HN 0.893 nan 8.240 nan 0.000 0.466 8 G N 0.458 109.209 108.800 -0.082 0.000 2.489 8 G HA2 0.563 4.523 3.960 -0.000 0.000 0.305 8 G HA3 0.563 4.523 3.960 -0.000 0.000 0.305 8 G C -1.663 173.197 174.900 -0.066 0.000 1.311 8 G CA -0.583 44.477 45.100 -0.067 0.000 0.813 8 G HN 0.717 nan 8.290 nan 0.000 0.480 9 V N -0.419 119.454 119.914 -0.068 0.000 2.732 9 V HA 0.654 4.774 4.120 -0.000 0.000 0.310 9 V C 0.201 176.241 176.094 -0.090 0.000 1.053 9 V CA -0.902 61.358 62.300 -0.065 0.000 0.957 9 V CB 1.691 33.478 31.823 -0.059 0.000 1.018 9 V HN 0.582 nan 8.190 nan 0.000 0.452 10 V N 3.447 123.321 119.914 -0.068 0.000 2.406 10 V HA 0.215 4.335 4.120 -0.000 0.000 0.272 10 V C 0.723 176.763 176.094 -0.089 0.000 1.043 10 V CA 0.249 62.506 62.300 -0.071 0.000 0.915 10 V CB 1.472 33.282 31.823 -0.023 0.000 0.988 10 V HN 0.846 nan 8.190 nan 0.000 0.466 11 V N 1.663 121.490 119.914 -0.145 0.000 3.276 11 V HA 0.575 4.695 4.120 -0.000 0.000 0.319 11 V C 0.226 176.273 176.094 -0.078 0.000 1.427 11 V CA 0.292 62.487 62.300 -0.174 0.000 1.102 11 V CB 0.483 31.992 31.823 -0.524 0.000 1.020 11 V HN 0.764 nan 8.190 nan 0.000 0.456 12 S N 0.171 115.846 115.700 -0.042 0.000 2.546 12 S HA 0.303 4.773 4.470 -0.000 0.000 0.303 12 S C -0.679 173.927 174.600 0.009 0.000 1.067 12 S CA 0.069 58.268 58.200 -0.001 0.000 0.944 12 S CB 1.568 64.772 63.200 0.007 0.000 1.155 12 S HN 0.442 nan 8.310 nan 0.000 0.449 13 D N 3.245 123.657 120.400 0.021 0.000 2.398 13 D HA 0.243 4.883 4.640 -0.000 0.000 0.210 13 D C 1.106 177.422 176.300 0.027 0.000 1.094 13 D CA 0.138 54.154 54.000 0.027 0.000 0.839 13 D CB 0.325 41.143 40.800 0.030 0.000 0.963 13 D HN 0.639 nan 8.370 nan 0.000 0.506 14 K N -0.391 120.025 120.400 0.027 0.000 2.589 14 K HA -0.035 4.285 4.320 -0.000 0.000 0.195 14 K C 0.706 177.323 176.600 0.029 0.000 1.042 14 K CA 0.631 56.935 56.287 0.027 0.000 0.940 14 K CB 0.035 32.553 32.500 0.030 0.000 0.776 14 K HN 0.264 nan 8.250 nan 0.000 0.487 15 M N 0.284 119.902 119.600 0.031 0.000 2.724 15 M HA 0.184 4.664 4.480 -0.000 0.000 0.310 15 M C -0.543 175.778 176.300 0.035 0.000 1.217 15 M CA -0.778 54.543 55.300 0.035 0.000 0.894 15 M CB 2.088 34.713 32.600 0.042 0.000 1.719 15 M HN -0.106 nan 8.290 nan 0.000 0.479 16 Q N 1.215 121.037 119.800 0.038 0.000 2.288 16 Q HA 0.206 4.546 4.340 -0.000 0.000 0.258 16 Q C -0.557 175.470 176.000 0.045 0.000 0.957 16 Q CA -0.121 55.703 55.803 0.036 0.000 0.919 16 Q CB 0.434 29.194 28.738 0.037 0.000 1.185 16 Q HN 0.507 nan 8.270 nan 0.000 0.408 17 K N 0.189 120.601 120.400 0.021 0.000 3.020 17 K HA -0.184 4.136 4.320 -0.000 0.000 0.266 17 K C -0.832 175.769 176.600 0.001 0.000 1.067 17 K CA 0.880 57.155 56.287 -0.020 0.000 0.780 17 K CB -1.706 30.798 32.500 0.007 0.000 1.220 17 K HN 0.668 nan 8.250 nan 0.000 0.483 18 T N -0.449 114.129 114.554 0.038 0.000 2.982 18 T HA 0.549 4.899 4.350 -0.000 0.000 0.321 18 T C -0.543 174.184 174.700 0.044 0.000 1.229 18 T CA -0.524 61.616 62.100 0.067 0.000 1.044 18 T CB 2.422 71.348 68.868 0.098 0.000 1.184 18 T HN 0.199 nan 8.240 nan 0.000 0.477 19 V N -0.589 119.346 119.914 0.035 0.000 3.040 19 V HA 0.897 5.017 4.120 -0.000 0.000 0.312 19 V C -0.489 175.605 176.094 0.001 0.000 1.115 19 V CA -0.874 61.434 62.300 0.013 0.000 0.998 19 V CB 2.057 33.879 31.823 -0.001 0.000 1.042 19 V HN 0.830 nan 8.190 nan 0.000 0.433 20 T N 2.505 117.046 114.554 -0.023 0.000 2.749 20 T HA 0.618 4.968 4.350 -0.000 0.000 0.287 20 T C -0.347 174.304 174.700 -0.083 0.000 0.970 20 T CA -0.242 61.832 62.100 -0.045 0.000 0.980 20 T CB 1.187 70.015 68.868 -0.067 0.000 0.924 20 T HN 0.714 nan 8.240 nan 0.000 0.456 21 V N 5.022 124.898 119.914 -0.063 0.000 2.347 21 V HA 0.347 4.467 4.120 -0.000 0.000 0.280 21 V C -0.181 175.874 176.094 -0.064 0.000 1.021 21 V CA -0.930 61.322 62.300 -0.080 0.000 0.847 21 V CB 1.332 33.098 31.823 -0.094 0.000 0.990 21 V HN 0.647 nan 8.190 nan 0.000 0.444 22 L N 7.435 128.584 121.223 -0.123 0.000 2.278 22 L HA 0.473 4.813 4.340 -0.000 0.000 0.287 22 L C -0.213 176.636 176.870 -0.035 0.000 1.072 22 L CA 0.426 55.197 54.840 -0.115 0.000 0.819 22 L CB 1.171 43.104 42.059 -0.210 0.000 1.176 22 L HN 0.441 nan 8.230 nan 0.000 0.435 23 V N 5.101 125.039 119.914 0.039 0.000 2.347 23 V HA 0.347 4.467 4.120 -0.000 0.000 0.280 23 V C 0.071 176.201 176.094 0.061 0.000 1.021 23 V CA -0.754 61.581 62.300 0.058 0.000 0.847 23 V CB 1.390 33.290 31.823 0.128 0.000 0.990 23 V HN 0.739 nan 8.190 nan 0.000 0.444 24 E N 4.382 124.605 120.200 0.037 0.000 2.313 24 E HA 0.454 4.804 4.350 -0.000 0.000 0.276 24 E C -0.183 176.460 176.600 0.071 0.000 1.031 24 E CA -0.152 56.278 56.400 0.049 0.000 0.857 24 E CB 0.820 30.538 29.700 0.031 0.000 1.040 24 E HN 0.610 nan 8.360 nan 0.000 0.408 25 R N 2.777 123.340 120.500 0.106 0.000 2.803 25 R HA 0.437 4.777 4.340 -0.000 0.000 0.276 25 R C -1.286 175.122 176.300 0.180 0.000 0.978 25 R CA -0.646 55.551 56.100 0.161 0.000 0.939 25 R CB 1.295 31.722 30.300 0.212 0.000 1.179 25 R HN 0.602 nan 8.270 nan 0.000 0.472 26 Q N 2.984 122.923 119.800 0.232 0.000 2.340 26 Q HA 0.478 4.818 4.340 -0.000 0.000 0.276 26 Q C -1.916 174.241 176.000 0.262 0.000 1.048 26 Q CA -0.714 55.162 55.803 0.122 0.000 0.832 26 Q CB 1.747 30.517 28.738 0.054 0.000 1.373 26 Q HN 0.565 nan 8.270 nan 0.000 0.409 27 F N -0.090 119.878 119.950 0.031 0.000 2.878 27 F HA 0.590 5.117 4.527 -0.000 0.000 0.322 27 F C -3.072 172.755 175.800 0.045 0.000 1.154 27 F CA -1.816 56.202 58.000 0.029 0.000 0.896 27 F CB 0.652 39.662 39.000 0.016 0.000 1.313 27 F HN 0.250 nan 8.300 nan 0.000 0.451 28 P HA 0.073 nan 4.420 nan 0.000 0.282 28 P C -0.823 176.666 177.300 0.314 0.000 1.262 28 P CA 0.284 63.498 63.100 0.191 0.000 0.773 28 P CB 0.806 32.604 31.700 0.163 0.000 0.879 29 H N 7.045 126.180 119.070 0.108 0.000 2.964 29 H HA 0.025 4.581 4.556 -0.000 0.000 0.328 29 H C -0.997 174.386 175.328 0.093 0.000 1.030 29 H CA -0.955 55.173 56.048 0.134 0.000 1.445 29 H CB 0.748 30.553 29.762 0.071 0.000 1.449 29 H HN 0.319 nan 8.280 nan 0.000 0.581 30 P HA -0.228 nan 4.420 nan 0.000 0.218 30 P C 1.309 178.626 177.300 0.027 0.000 1.152 30 P CA 1.124 64.190 63.100 -0.056 0.000 0.857 30 P CB 0.511 32.102 31.700 -0.180 0.000 0.787 31 L N -2.722 118.570 121.223 0.115 0.000 2.547 31 L HA 0.223 4.563 4.340 -0.000 0.000 0.218 31 L C 2.399 179.306 176.870 0.061 0.000 1.048 31 L CA 0.772 55.593 54.840 -0.032 0.000 0.859 31 L CB -0.818 41.053 42.059 -0.313 0.000 1.128 31 L HN -0.195 nan 8.230 nan 0.000 0.483 32 Y N -0.595 119.816 120.300 0.186 0.000 2.490 32 Y HA 0.279 4.829 4.550 -0.000 0.000 0.281 32 Y C 1.994 177.893 175.900 -0.002 0.000 1.174 32 Y CA 0.093 58.158 58.100 -0.060 0.000 1.295 32 Y CB 0.147 38.384 38.460 -0.372 0.000 1.062 32 Y HN 0.350 nan 8.280 nan 0.000 0.522 33 G N 1.379 110.310 108.800 0.220 0.000 2.855 33 G HA2 -0.473 3.487 3.960 -0.000 0.000 0.231 33 G HA3 -0.473 3.487 3.960 -0.000 0.000 0.231 33 G C 0.560 175.530 174.900 0.116 0.000 1.242 33 G CA 0.707 45.898 45.100 0.151 0.000 0.789 33 G HN 0.481 nan 8.290 nan 0.000 0.517 34 K N 1.416 121.866 120.400 0.083 0.000 2.550 34 K HA 0.362 4.682 4.320 -0.000 0.000 0.280 34 K C 0.240 176.853 176.600 0.022 0.000 0.987 34 K CA 0.072 56.380 56.287 0.035 0.000 1.048 34 K CB 0.767 33.268 32.500 0.002 0.000 0.879 34 K HN 0.429 nan 8.250 nan 0.000 0.491 35 V N 5.707 125.614 119.914 -0.012 0.000 2.479 35 V HA 0.109 4.229 4.120 -0.000 0.000 0.281 35 V C 0.552 176.561 176.094 -0.142 0.000 1.031 35 V CA -0.154 62.106 62.300 -0.066 0.000 1.038 35 V CB -0.626 31.172 31.823 -0.042 0.000 0.981 35 V HN 0.784 nan 8.190 nan 0.000 0.478 36 I N 2.497 122.874 120.570 -0.321 0.000 2.562 36 I HA 0.662 4.832 4.170 -0.000 0.000 0.301 36 I C -0.367 175.464 176.117 -0.477 0.000 1.003 36 I CA -0.870 60.225 61.300 -0.341 0.000 1.127 36 I CB 1.718 39.533 38.000 -0.308 0.000 1.304 36 I HN 0.522 nan 8.210 nan 0.000 0.446 37 K N 5.455 125.710 120.400 -0.241 0.000 2.339 37 K HA 0.522 4.842 4.320 -0.000 0.000 0.264 37 K C -1.118 175.450 176.600 -0.055 0.000 0.986 37 K CA -0.593 55.611 56.287 -0.139 0.000 0.866 37 K CB 1.465 33.930 32.500 -0.058 0.000 1.103 37 K HN 0.783 nan 8.250 nan 0.000 0.441 38 R N 1.116 121.635 120.500 0.032 0.000 2.832 38 R HA 0.415 4.755 4.340 -0.000 0.000 0.271 38 R C -1.057 175.309 176.300 0.110 0.000 0.996 38 R CA -0.273 55.892 56.100 0.108 0.000 0.977 38 R CB 1.830 32.267 30.300 0.228 0.000 1.168 38 R HN 0.853 nan 8.270 nan 0.000 0.482 39 S N 0.856 116.607 115.700 0.086 0.000 2.632 39 S HA 0.691 5.161 4.470 -0.000 0.000 0.289 39 S C -1.278 173.342 174.600 0.033 0.000 1.115 39 S CA -0.933 57.306 58.200 0.065 0.000 0.889 39 S CB 2.100 65.332 63.200 0.053 0.000 1.116 39 S HN 0.517 nan 8.310 nan 0.000 0.486 40 K N 0.479 120.876 120.400 -0.005 0.000 2.543 40 K HA 0.351 4.671 4.320 -0.000 0.000 0.255 40 K C -1.728 174.745 176.600 -0.211 0.000 0.934 40 K CA -0.533 55.678 56.287 -0.128 0.000 0.810 40 K CB 1.632 34.001 32.500 -0.219 0.000 1.315 40 K HN 0.728 nan 8.250 nan 0.000 0.433 41 K N 2.934 123.186 120.400 -0.248 0.000 2.205 41 K HA 0.263 4.583 4.320 -0.000 0.000 0.279 41 K C -1.138 175.248 176.600 -0.357 0.000 1.027 41 K CA -0.438 55.720 56.287 -0.215 0.000 0.932 41 K CB 0.741 33.157 32.500 -0.140 0.000 1.032 41 K HN 0.356 nan 8.250 nan 0.000 0.466 42 Y N 1.548 121.770 120.300 -0.129 0.000 2.446 42 Y HA 0.299 4.849 4.550 -0.000 0.000 0.345 42 Y C -0.094 175.762 175.900 -0.075 0.000 0.984 42 Y CA -0.979 57.045 58.100 -0.127 0.000 1.058 42 Y CB 1.402 39.665 38.460 -0.329 0.000 1.220 42 Y HN 0.246 nan 8.280 nan 0.000 0.455 43 L N 3.976 125.285 121.223 0.144 0.000 2.270 43 L HA 0.591 4.931 4.340 -0.000 0.000 0.286 43 L C 0.237 177.202 176.870 0.159 0.000 1.059 43 L CA -0.582 54.324 54.840 0.110 0.000 0.839 43 L CB 0.200 42.316 42.059 0.095 0.000 1.221 43 L HN 0.715 nan 8.230 nan 0.000 0.431 44 A N 2.142 125.029 122.820 0.112 0.000 2.286 44 A HA 0.387 4.707 4.320 -0.000 0.000 0.286 44 A C -0.686 176.990 177.584 0.152 0.000 1.097 44 A CA -0.385 51.734 52.037 0.136 0.000 0.821 44 A CB 0.443 19.458 19.000 0.025 0.000 1.076 44 A HN 0.698 nan 8.150 nan 0.000 0.490 45 H N 0.198 119.301 119.070 0.056 0.000 2.562 45 H HA 0.462 5.018 4.556 -0.000 0.000 0.314 45 H C -1.276 174.082 175.328 0.050 0.000 1.079 45 H CA -0.207 55.871 56.048 0.049 0.000 1.349 45 H CB 0.997 30.788 29.762 0.048 0.000 1.432 45 H HN 0.511 nan 8.280 nan 0.000 0.479 46 D N 6.322 126.525 120.400 -0.328 0.000 2.441 46 D HA 0.230 4.870 4.640 -0.000 0.000 0.287 46 D C -1.993 174.121 176.300 -0.309 0.000 1.198 46 D CA -2.396 51.501 54.000 -0.172 0.000 0.894 46 D CB 0.988 41.809 40.800 0.036 0.000 1.070 46 D HN 0.369 nan 8.370 nan 0.000 0.499 47 P HA -0.152 nan 4.420 nan 0.000 0.218 47 P C -0.224 177.017 177.300 -0.098 0.000 1.150 47 P CA 1.294 64.229 63.100 -0.275 0.000 0.841 47 P CB 0.239 31.871 31.700 -0.113 0.000 0.784 48 E N -0.844 119.318 120.200 -0.064 0.000 2.939 48 E HA 0.081 4.431 4.350 -0.000 0.000 0.215 48 E C -0.441 176.136 176.600 -0.037 0.000 1.025 48 E CA -0.392 55.984 56.400 -0.040 0.000 1.259 48 E CB -0.273 29.404 29.700 -0.039 0.000 1.228 48 E HN 0.050 nan 8.360 nan 0.000 0.443 49 E N 1.621 121.807 120.200 -0.025 0.000 1.821 49 E HA -0.289 4.061 4.350 -0.000 0.000 0.172 49 E C 0.767 177.352 176.600 -0.026 0.000 1.277 49 E CA 0.849 57.245 56.400 -0.005 0.000 0.613 49 E CB -0.543 29.154 29.700 -0.005 0.000 1.032 49 E HN 0.487 nan 8.360 nan 0.000 0.289 50 K N -0.218 120.151 120.400 -0.050 0.000 2.141 50 K HA -0.029 4.291 4.320 -0.000 0.000 0.202 50 K C 0.293 176.745 176.600 -0.246 0.000 1.045 50 K CA 0.290 56.460 56.287 -0.195 0.000 0.971 50 K CB 0.249 32.539 32.500 -0.350 0.000 0.795 50 K HN 0.063 nan 8.250 nan 0.000 0.459 51 Y N 1.858 122.141 120.300 -0.028 0.000 2.336 51 Y HA 0.200 4.750 4.550 -0.000 0.000 0.331 51 Y C 0.294 176.183 175.900 -0.020 0.000 1.211 51 Y CA -0.333 57.754 58.100 -0.023 0.000 1.346 51 Y CB 0.819 39.265 38.460 -0.024 0.000 1.271 51 Y HN -0.090 nan 8.280 nan 0.000 0.538 52 K N 0.967 121.438 120.400 0.118 0.000 2.346 52 K HA 0.507 4.827 4.320 -0.000 0.000 0.238 52 K C -1.399 175.236 176.600 0.057 0.000 1.039 52 K CA -1.089 55.235 56.287 0.063 0.000 0.861 52 K CB 0.911 33.427 32.500 0.026 0.000 1.278 52 K HN 0.386 nan 8.250 nan 0.000 0.460 53 L N 1.270 122.513 121.223 0.034 0.000 2.525 53 L HA 0.147 4.487 4.340 -0.000 0.000 0.278 53 L C 1.365 178.247 176.870 0.020 0.000 1.218 53 L CA 2.218 57.071 54.840 0.022 0.000 0.878 53 L CB -0.001 42.069 42.059 0.019 0.000 1.127 53 L HN 0.869 nan 8.230 nan 0.000 0.492 54 G N 1.506 110.313 108.800 0.011 0.000 2.225 54 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.254 54 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.254 54 G C 0.168 175.078 174.900 0.016 0.000 0.988 54 G CA 0.081 45.187 45.100 0.010 0.000 0.625 54 G HN 0.598 nan 8.290 nan 0.000 0.527 55 D N 0.892 121.311 120.400 0.032 0.000 2.348 55 D HA 0.411 5.051 4.640 -0.000 0.000 0.253 55 D C 0.564 176.879 176.300 0.026 0.000 1.161 55 D CA -0.014 54.017 54.000 0.052 0.000 0.876 55 D CB 1.986 42.858 40.800 0.120 0.000 1.160 55 D HN 0.110 nan 8.370 nan 0.000 0.459 56 V N 3.217 123.143 119.914 0.020 0.000 2.461 56 V HA 0.221 4.341 4.120 -0.000 0.000 0.275 56 V C 0.603 176.692 176.094 -0.007 0.000 1.047 56 V CA -0.367 61.929 62.300 -0.006 0.000 0.955 56 V CB 1.199 33.020 31.823 -0.003 0.000 0.988 56 V HN 0.369 nan 8.190 nan 0.000 0.471 57 V N 2.202 122.082 119.914 -0.057 0.000 3.001 57 V HA 0.696 4.816 4.120 -0.000 0.000 0.314 57 V C -0.423 175.605 176.094 -0.111 0.000 1.099 57 V CA -0.960 61.281 62.300 -0.099 0.000 0.989 57 V CB 2.157 33.830 31.823 -0.250 0.000 1.040 57 V HN 0.761 nan 8.190 nan 0.000 0.434 58 E N 2.017 122.157 120.200 -0.100 0.000 2.283 58 E HA 0.561 4.911 4.350 -0.000 0.000 0.271 58 E C -1.298 175.228 176.600 -0.122 0.000 1.031 58 E CA -0.773 55.573 56.400 -0.089 0.000 0.868 58 E CB 2.017 31.690 29.700 -0.045 0.000 1.094 58 E HN 0.487 nan 8.360 nan 0.000 0.401 59 I N 2.744 123.240 120.570 -0.124 0.000 2.498 59 I HA 0.330 4.500 4.170 -0.000 0.000 0.290 59 I C -0.453 175.701 176.117 0.062 0.000 1.032 59 I CA -0.781 60.457 61.300 -0.103 0.000 1.073 59 I CB 1.553 39.342 38.000 -0.352 0.000 1.251 59 I HN 0.422 nan 8.210 nan 0.000 0.426 60 I N 4.851 125.547 120.570 0.209 0.000 2.404 60 I HA 0.238 4.408 4.170 -0.000 0.000 0.293 60 I C 0.472 176.678 176.117 0.150 0.000 0.992 60 I CA -0.626 60.783 61.300 0.182 0.000 1.149 60 I CB 1.714 39.751 38.000 0.060 0.000 1.315 60 I HN 0.667 nan 8.210 nan 0.000 0.446 61 E N 4.858 125.028 120.200 -0.049 0.000 2.529 61 E HA 0.110 4.460 4.350 -0.000 0.000 0.259 61 E C -0.967 175.389 176.600 -0.407 0.000 0.966 61 E CA 0.446 56.484 56.400 -0.603 0.000 0.937 61 E CB 0.648 30.163 29.700 -0.308 0.000 0.923 61 E HN 0.582 nan 8.360 nan 0.000 0.468 62 S N 3.172 118.569 115.700 -0.505 0.000 2.720 62 S HA 0.364 4.834 4.470 -0.000 0.000 0.287 62 S C -0.837 173.638 174.600 -0.208 0.000 1.168 62 S CA -0.903 57.147 58.200 -0.251 0.000 0.832 62 S CB 1.401 64.510 63.200 -0.151 0.000 1.166 62 S HN 0.582 nan 8.310 nan 0.000 0.493 63 R N 1.473 121.894 120.500 -0.132 0.000 2.489 63 R HA 0.189 4.529 4.340 -0.000 0.000 0.287 63 R C -2.615 173.618 176.300 -0.111 0.000 1.053 63 R CA -1.259 54.777 56.100 -0.106 0.000 1.036 63 R CB -0.153 30.101 30.300 -0.078 0.000 0.966 63 R HN 0.262 nan 8.270 nan 0.000 0.432 64 P HA -0.092 nan 4.420 nan 0.000 0.263 64 P C -0.047 177.199 177.300 -0.090 0.000 1.175 64 P CA 0.685 63.736 63.100 -0.081 0.000 0.761 64 P CB 0.371 32.036 31.700 -0.058 0.000 0.794 65 I N 0.372 120.884 120.570 -0.097 0.000 4.323 65 I HA 0.092 4.261 4.170 -0.000 0.000 0.328 65 I C 0.443 176.505 176.117 -0.091 0.000 1.310 65 I CA 0.298 61.511 61.300 -0.144 0.000 1.186 65 I CB 0.374 38.213 38.000 -0.268 0.000 1.130 65 I HN 0.419 nan 8.210 nan 0.000 0.411 66 S N 0.194 115.866 115.700 -0.046 0.000 2.633 66 S HA 0.198 4.668 4.470 -0.000 0.000 0.271 66 S C -0.859 173.740 174.600 -0.002 0.000 1.112 66 S CA -1.060 57.129 58.200 -0.018 0.000 0.828 66 S CB 1.516 64.714 63.200 -0.003 0.000 1.086 66 S HN 0.116 nan 8.310 nan 0.000 0.461 67 K N 1.055 121.457 120.400 0.004 0.000 2.484 67 K HA 0.125 4.445 4.320 -0.000 0.000 0.280 67 K C 0.395 177.009 176.600 0.023 0.000 1.013 67 K CA 0.553 56.846 56.287 0.011 0.000 1.029 67 K CB 0.063 32.570 32.500 0.011 0.000 0.902 67 K HN 0.941 nan 8.250 nan 0.000 0.481 68 R N 2.809 123.328 120.500 0.032 0.000 3.076 68 R HA -0.189 4.151 4.340 -0.000 0.000 0.261 68 R C -1.594 174.748 176.300 0.070 0.000 0.930 68 R CA 1.523 57.653 56.100 0.051 0.000 0.649 68 R CB -1.292 29.031 30.300 0.038 0.000 1.350 68 R HN 0.851 nan 8.270 nan 0.000 0.453 69 K N 1.911 122.365 120.400 0.089 0.000 2.140 69 K HA 0.087 4.407 4.320 -0.000 0.000 0.354 69 K C -1.174 175.473 176.600 0.077 0.000 1.721 69 K CA -0.581 55.773 56.287 0.111 0.000 1.026 69 K CB 0.264 32.808 32.500 0.073 0.000 1.398 69 K HN 0.354 nan 8.250 nan 0.000 0.449 70 R N 2.220 122.796 120.500 0.127 0.000 2.748 70 R HA 0.414 4.754 4.340 -0.000 0.000 0.395 70 R C -1.337 174.787 176.300 -0.294 0.000 1.128 70 R CA -0.034 56.022 56.100 -0.072 0.000 1.042 70 R CB 0.253 30.474 30.300 -0.132 0.000 1.392 70 R HN 0.231 nan 8.270 nan 0.000 0.582 71 F N -1.140 118.821 119.950 0.018 0.000 2.645 71 F HA 0.555 5.082 4.527 -0.000 0.000 0.310 71 F C 0.012 175.827 175.800 0.025 0.000 1.102 71 F CA -0.877 57.119 58.000 -0.006 0.000 0.952 71 F CB 1.880 40.857 39.000 -0.038 0.000 1.326 71 F HN -0.281 nan 8.300 nan 0.000 0.456 72 R N 0.716 121.348 120.500 0.220 0.000 2.744 72 R HA 0.689 5.029 4.340 -0.000 0.000 0.279 72 R C -1.656 174.683 176.300 0.065 0.000 0.977 72 R CA -1.203 54.988 56.100 0.152 0.000 0.906 72 R CB 2.427 32.806 30.300 0.131 0.000 1.197 72 R HN 0.356 nan 8.270 nan 0.000 0.463 73 V N 4.261 124.150 119.914 -0.041 0.000 2.446 73 V HA -0.021 4.099 4.120 -0.000 0.000 0.276 73 V C 1.693 177.732 176.094 -0.091 0.000 1.030 73 V CA 0.233 62.405 62.300 -0.212 0.000 1.033 73 V CB 0.501 31.940 31.823 -0.640 0.000 0.993 73 V HN 0.776 nan 8.190 nan 0.000 0.477 74 L N 5.003 126.188 121.223 -0.062 0.000 2.023 74 L HA 0.077 4.417 4.340 -0.000 0.000 0.205 74 L C 1.308 178.200 176.870 0.038 0.000 1.073 74 L CA 1.516 56.357 54.840 0.001 0.000 0.745 74 L CB 0.056 42.114 42.059 -0.001 0.000 0.900 74 L HN 0.928 nan 8.230 nan 0.000 0.435 75 R N -1.538 118.976 120.500 0.023 0.000 2.780 75 R HA 0.280 4.620 4.340 -0.000 0.000 0.280 75 R C -1.698 174.681 176.300 0.132 0.000 1.016 75 R CA -0.840 55.332 56.100 0.121 0.000 0.854 75 R CB 0.951 31.298 30.300 0.079 0.000 1.293 75 R HN 0.028 nan 8.270 nan 0.000 0.483 76 L N 2.201 123.556 121.223 0.220 0.000 2.275 76 L HA 0.389 4.729 4.340 -0.000 0.000 0.288 76 L C -0.030 176.892 176.870 0.086 0.000 1.046 76 L CA -0.598 54.360 54.840 0.196 0.000 0.805 76 L CB 1.837 44.036 42.059 0.233 0.000 1.193 76 L HN 0.654 nan 8.230 nan 0.000 0.426 77 V N 3.632 123.578 119.914 0.053 0.000 2.341 77 V HA 0.052 4.172 4.120 -0.000 0.000 0.240 77 V C 0.250 176.361 176.094 0.028 0.000 1.035 77 V CA 1.038 63.356 62.300 0.029 0.000 1.033 77 V CB -0.206 31.623 31.823 0.011 0.000 0.678 77 V HN 0.934 nan 8.190 nan 0.000 0.464 78 E N -0.405 119.812 120.200 0.028 0.000 2.287 78 E HA 0.437 4.787 4.350 -0.000 0.000 0.274 78 E C -0.742 175.874 176.600 0.028 0.000 0.896 78 E CA -0.258 56.156 56.400 0.023 0.000 0.788 78 E CB 1.660 31.368 29.700 0.014 0.000 1.244 78 E HN 0.065 nan 8.360 nan 0.000 0.408 79 S N 2.801 118.517 115.700 0.026 0.000 2.589 79 S HA 0.511 4.981 4.470 -0.000 0.000 0.265 79 S C 0.755 175.366 174.600 0.018 0.000 1.342 79 S CA 0.763 58.978 58.200 0.026 0.000 1.005 79 S CB 0.203 63.412 63.200 0.015 0.000 0.909 79 S HN 1.315 nan 8.310 nan 0.000 0.555 80 G N 2.257 111.068 108.800 0.018 0.000 3.556 80 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.507 80 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.507 80 G C -0.229 174.678 174.900 0.012 0.000 0.819 80 G CA 0.515 45.623 45.100 0.013 0.000 1.238 80 G HN 1.642 nan 8.290 nan 0.000 0.566 81 R N 1.146 121.652 120.500 0.011 0.000 2.116 81 R HA 0.001 4.341 4.340 -0.000 0.000 0.189 81 R C 0.635 176.942 176.300 0.011 0.000 0.890 81 R CA -0.375 55.731 56.100 0.010 0.000 0.733 81 R CB -1.302 29.003 30.300 0.008 0.000 1.467 81 R HN 0.377 nan 8.270 nan 0.000 0.291 82 M N 1.266 120.873 119.600 0.013 0.000 2.374 82 M HA -0.100 4.380 4.480 -0.000 0.000 0.264 82 M C 1.610 177.922 176.300 0.020 0.000 1.067 82 M CA 1.773 57.083 55.300 0.017 0.000 1.103 82 M CB -0.808 31.802 32.600 0.017 0.000 1.402 82 M HN 0.676 nan 8.290 nan 0.000 0.444 83 D N 1.065 121.475 120.400 0.016 0.000 2.170 83 D HA -0.242 4.398 4.640 -0.000 0.000 0.193 83 D C 1.922 178.235 176.300 0.022 0.000 1.004 83 D CA 1.535 55.545 54.000 0.016 0.000 0.860 83 D CB -0.886 39.921 40.800 0.012 0.000 0.931 83 D HN 0.383 nan 8.370 nan 0.000 0.448 84 L N 0.328 121.563 121.223 0.020 0.000 2.023 84 L HA -0.126 4.214 4.340 -0.000 0.000 0.205 84 L C 3.043 179.940 176.870 0.046 0.000 1.073 84 L CA 0.799 55.654 54.840 0.025 0.000 0.745 84 L CB -0.580 41.484 42.059 0.009 0.000 0.900 84 L HN -0.060 nan 8.230 nan 0.000 0.435 85 V N -0.297 119.639 119.914 0.038 0.000 2.380 85 V HA -0.279 3.841 4.120 -0.000 0.000 0.251 85 V C 2.611 178.774 176.094 0.115 0.000 1.063 85 V CA 1.650 63.990 62.300 0.067 0.000 1.055 85 V CB -0.571 31.278 31.823 0.043 0.000 0.657 85 V HN 0.429 nan 8.190 nan 0.000 0.455 86 E N 0.565 120.804 120.200 0.066 0.000 2.017 86 E HA -0.215 4.135 4.350 -0.000 0.000 0.193 86 E C 2.287 178.912 176.600 0.041 0.000 0.997 86 E CA 1.429 57.856 56.400 0.045 0.000 0.804 86 E CB -0.306 29.409 29.700 0.024 0.000 0.757 86 E HN 0.609 nan 8.360 nan 0.000 0.448 87 K N -0.064 120.362 120.400 0.044 0.000 2.052 87 K HA -0.257 4.062 4.320 -0.000 0.000 0.215 87 K C 2.259 178.880 176.600 0.034 0.000 1.053 87 K CA 2.043 58.349 56.287 0.033 0.000 0.934 87 K CB -0.585 31.941 32.500 0.043 0.000 0.717 87 K HN 0.143 nan 8.250 nan 0.000 0.450 88 Y N 1.806 122.078 120.300 -0.046 0.000 2.053 88 Y HA -0.258 4.291 4.550 -0.000 0.000 0.277 88 Y C 1.904 177.749 175.900 -0.092 0.000 1.159 88 Y CA 1.625 59.685 58.100 -0.067 0.000 1.125 88 Y CB -0.473 37.955 38.460 -0.052 0.000 0.969 88 Y HN -0.036 nan 8.280 nan 0.000 0.492 89 L N -0.278 120.884 121.223 -0.102 0.000 2.043 89 L HA -0.284 4.056 4.340 -0.000 0.000 0.212 89 L C 2.500 179.227 176.870 -0.238 0.000 1.075 89 L CA 1.845 56.560 54.840 -0.209 0.000 0.752 89 L CB -0.772 41.268 42.059 -0.033 0.000 0.891 89 L HN 0.330 nan 8.230 nan 0.000 0.432 90 I N -0.813 119.666 120.570 -0.152 0.000 2.179 90 I HA -0.286 3.884 4.170 -0.000 0.000 0.242 90 I C 2.888 178.891 176.117 -0.189 0.000 1.088 90 I CA 1.125 62.349 61.300 -0.126 0.000 1.357 90 I CB -0.475 37.484 38.000 -0.069 0.000 1.051 90 I HN 0.255 nan 8.210 nan 0.000 0.409 91 R N 1.256 121.612 120.500 -0.239 0.000 2.127 91 R HA -0.211 4.129 4.340 -0.000 0.000 0.238 91 R C 2.396 178.325 176.300 -0.619 0.000 1.134 91 R CA 1.656 57.573 56.100 -0.306 0.000 0.975 91 R CB -0.284 29.862 30.300 -0.256 0.000 0.865 91 R HN 0.335 nan 8.270 nan 0.000 0.447 92 R N 0.220 120.312 120.500 -0.680 0.000 2.090 92 R HA -0.100 4.240 4.340 -0.000 0.000 0.228 92 R C 2.222 178.265 176.300 -0.429 0.000 1.110 92 R CA 1.538 57.175 56.100 -0.771 0.000 0.973 92 R CB -0.161 29.729 30.300 -0.683 0.000 0.869 92 R HN 0.240 nan 8.270 nan 0.000 0.440 93 Q N 0.023 119.668 119.800 -0.258 0.000 2.123 93 Q HA -0.102 4.238 4.340 -0.000 0.000 0.199 93 Q C 1.268 177.249 176.000 -0.031 0.000 0.966 93 Q CA 1.291 57.029 55.803 -0.109 0.000 0.845 93 Q CB 0.098 28.785 28.738 -0.085 0.000 0.907 93 Q HN 0.365 nan 8.270 nan 0.000 0.439 94 N N -0.132 118.548 118.700 -0.033 0.000 2.192 94 N HA -0.188 4.552 4.740 -0.000 0.000 0.188 94 N C 1.308 176.941 175.510 0.204 0.000 1.013 94 N CA 1.042 54.135 53.050 0.071 0.000 0.863 94 N CB -0.366 38.170 38.487 0.082 0.000 0.990 94 N HN 0.346 nan 8.380 nan 0.000 0.430 95 Y N 0.978 121.248 120.300 -0.049 0.000 2.114 95 Y HA -0.095 4.455 4.550 -0.000 0.000 0.282 95 Y C 1.599 177.480 175.900 -0.030 0.000 1.165 95 Y CA 0.715 58.791 58.100 -0.040 0.000 1.148 95 Y CB -0.922 37.508 38.460 -0.050 0.000 0.972 95 Y HN 0.091 nan 8.280 nan 0.000 0.504 96 Q N 0.897 120.782 119.800 0.141 0.000 2.409 96 Q HA 0.143 4.483 4.340 -0.000 0.000 0.240 96 Q C 0.522 176.549 176.000 0.046 0.000 1.226 96 Q CA 0.807 56.650 55.803 0.065 0.000 0.895 96 Q CB 0.564 29.327 28.738 0.041 0.000 1.491 96 Q HN 0.512 nan 8.270 nan 0.000 0.509 97 S N 3.062 118.781 115.700 0.031 0.000 6.975 97 S HA -0.075 4.395 4.470 -0.000 0.000 0.064 97 S C -0.864 173.736 174.600 0.001 0.000 1.373 97 S CA -0.042 58.169 58.200 0.018 0.000 1.206 97 S CB -0.827 62.390 63.200 0.028 0.000 1.504 97 S HN 0.348 nan 8.310 nan 0.000 0.539 98 L N 4.280 125.497 121.223 -0.010 0.000 2.699 98 L HA 0.510 4.850 4.340 -0.000 0.000 0.283 98 L C 0.767 177.611 176.870 -0.044 0.000 1.166 98 L CA 1.204 56.022 54.840 -0.036 0.000 1.043 98 L CB -0.592 41.423 42.059 -0.073 0.000 1.369 98 L HN 0.635 nan 8.230 nan 0.000 0.462 99 S N 0.794 116.477 115.700 -0.029 0.000 6.254 99 S HA 0.203 4.673 4.470 -0.000 0.000 0.122 99 S C 0.765 175.354 174.600 -0.018 0.000 1.439 99 S CA -0.695 57.489 58.200 -0.027 0.000 0.979 99 S CB 0.665 63.852 63.200 -0.023 0.000 1.764 99 S HN 0.305 nan 8.310 nan 0.000 0.593 100 K N 0.345 120.738 120.400 -0.013 0.000 2.373 100 K HA 0.424 4.744 4.320 -0.000 0.000 0.200 100 K C 0.547 177.143 176.600 -0.007 0.000 1.054 100 K CA -0.158 56.123 56.287 -0.009 0.000 1.065 100 K CB 0.486 32.982 32.500 -0.007 0.000 0.886 100 K HN 0.177 nan 8.250 nan 0.000 0.546 101 R N -0.897 119.600 120.500 -0.006 0.000 3.057 101 R HA 0.402 4.742 4.340 -0.000 0.000 0.108 101 R C -0.552 175.746 176.300 -0.003 0.000 0.620 101 R CA -0.475 55.623 56.100 -0.003 0.000 0.400 101 R CB 0.126 30.425 30.300 -0.002 0.000 0.615 101 R HN 0.050 nan 8.270 nan 0.000 0.330 102 G N -0.095 108.705 108.800 -0.000 0.000 2.608 102 G HA2 0.469 4.429 3.960 -0.000 0.000 0.285 102 G HA3 0.469 4.429 3.960 -0.000 0.000 0.285 102 G C -0.209 174.694 174.900 0.004 0.000 1.407 102 G CA 0.075 45.176 45.100 0.002 0.000 1.276 102 G HN 0.530 nan 8.290 nan 0.000 0.587 103 G N 1.342 110.146 108.800 0.008 0.000 3.224 103 G HA2 0.451 4.411 3.960 -0.000 0.000 0.161 103 G HA3 0.451 4.411 3.960 -0.000 0.000 0.161 103 G C 0.147 175.051 174.900 0.007 0.000 1.872 103 G CA -0.017 45.088 45.100 0.009 0.000 1.012 103 G HN 0.561 nan 8.290 nan 0.000 0.504 104 K N -0.369 120.036 120.400 0.008 0.000 2.245 104 K HA 0.757 5.077 4.320 -0.000 0.000 0.234 104 K C 0.005 176.609 176.600 0.006 0.000 1.021 104 K CA -0.519 55.770 56.287 0.004 0.000 0.898 104 K CB 1.737 34.237 32.500 0.000 0.000 1.163 104 K HN 0.495 nan 8.250 nan 0.000 0.459 105 A N 0.000 122.822 122.820 0.003 0.000 2.254 105 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 105 A CA 0.000 52.039 52.037 0.004 0.000 0.836 105 A CB 0.000 19.002 19.000 0.003 0.000 0.831 105 A HN 0.000 nan 8.150 nan 0.000 0.486