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 1ayd_1_A DATA FIRST_RESID 3 DATA SEQUENCE MRRWFHPNIT GVEAENLLLT RGVDGSFLAR PSKSNPGDFT LSVRRNGAVT DATA SEQUENCE HIKIQNTGDY YDLYGGEKFA TLAELVQYYM EHHGQLKEKN GDVIELKYPL DATA SEQUENCE N 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 M HA 0.000 nan 4.480 nan 0.000 0.227 3 M C 0.000 176.022 176.300 -0.464 0.000 1.140 3 M CA 0.000 55.277 55.300 -0.038 0.000 0.988 3 M CB 0.000 32.572 32.600 -0.047 0.000 1.302 4 R N -0.097 120.014 120.500 -0.650 0.000 2.622 4 R HA 0.621 4.963 4.340 0.003 0.000 0.180 4 R C 2.393 178.193 176.300 -0.833 0.000 0.813 4 R CA 2.351 57.986 56.100 -0.775 0.000 1.049 4 R CB -1.304 28.769 30.300 -0.378 0.000 1.438 4 R HN 1.947 nan 8.270 nan 0.000 0.636 5 R N 1.550 121.698 120.500 -0.586 0.000 2.170 5 R HA -0.129 4.213 4.340 0.003 0.000 0.242 5 R C 2.092 178.166 176.300 -0.376 0.000 1.145 5 R CA 1.987 57.855 56.100 -0.386 0.000 0.984 5 R CB -1.783 28.387 30.300 -0.216 0.000 0.869 5 R HN 0.967 nan 8.270 nan 0.000 0.455 6 W N -2.315 118.919 121.300 -0.110 0.000 2.961 6 W HA 0.241 4.904 4.660 0.004 0.000 0.240 6 W C 0.012 176.491 176.519 -0.068 0.000 1.305 6 W CA -1.088 56.181 57.345 -0.127 0.000 1.465 6 W CB -0.625 28.772 29.460 -0.104 0.000 1.135 6 W HN 0.146 nan 8.180 nan 0.000 0.688 7 F N 3.563 123.346 119.950 -0.279 0.000 2.411 7 F HA 0.343 4.872 4.527 0.003 0.000 0.350 7 F C -0.164 175.486 175.800 -0.250 0.000 1.114 7 F CA -1.089 56.844 58.000 -0.111 0.000 1.135 7 F CB 0.400 39.228 39.000 -0.287 0.000 1.120 7 F HN -0.105 nan 8.300 nan 0.000 0.495 8 H N 8.256 127.087 119.070 -0.398 0.000 2.887 8 H HA 0.222 4.780 4.556 0.003 0.000 0.300 8 H C -1.937 173.032 175.328 -0.598 0.000 1.038 8 H CA -1.459 54.366 56.048 -0.372 0.000 1.352 8 H CB 1.576 31.269 29.762 -0.116 0.000 1.473 8 H HN 0.452 nan 8.280 nan 0.000 0.503 9 P HA -0.121 nan 4.420 nan 0.000 0.220 9 P C 0.794 178.021 177.300 -0.121 0.000 1.152 9 P CA 0.810 63.678 63.100 -0.388 0.000 0.812 9 P CB 0.399 31.929 31.700 -0.283 0.000 0.792 10 N N 1.108 119.760 118.700 -0.081 0.000 2.571 10 N HA -0.034 4.708 4.740 0.003 0.000 0.189 10 N C 0.929 176.430 175.510 -0.015 0.000 1.154 10 N CA 0.254 53.289 53.050 -0.025 0.000 0.907 10 N CB -1.074 37.411 38.487 -0.003 0.000 0.977 10 N HN 0.354 nan 8.380 nan 0.000 0.449 11 I N -4.011 116.552 120.570 -0.013 0.000 2.785 11 I HA 0.576 4.748 4.170 0.003 0.000 0.302 11 I C -0.168 175.951 176.117 0.004 0.000 1.069 11 I CA -1.273 60.019 61.300 -0.014 0.000 1.045 11 I CB 2.089 40.060 38.000 -0.049 0.000 1.236 11 I HN -0.103 nan 8.210 nan 0.000 0.429 12 T N 1.004 115.557 114.554 -0.000 0.000 2.788 12 T HA 0.344 4.696 4.350 0.003 0.000 0.280 12 T C 1.257 175.964 174.700 0.012 0.000 0.984 12 T CA -0.067 62.034 62.100 0.002 0.000 0.972 12 T CB 1.222 70.087 68.868 -0.005 0.000 1.039 12 T HN 0.889 nan 8.240 nan 0.000 0.530 13 G N -0.285 108.509 108.800 -0.010 0.000 2.418 13 G HA2 -0.135 3.827 3.960 0.003 0.000 0.217 13 G HA3 -0.135 3.827 3.960 0.003 0.000 0.217 13 G C 1.404 176.332 174.900 0.047 0.000 1.158 13 G CA 0.708 45.796 45.100 -0.021 0.000 0.771 13 G HN 0.589 nan 8.290 nan 0.000 0.545 14 V N 0.740 120.663 119.914 0.015 0.000 2.358 14 V HA -0.105 4.017 4.120 0.003 0.000 0.246 14 V C 2.609 178.718 176.094 0.024 0.000 1.047 14 V CA 2.164 64.480 62.300 0.027 0.000 1.035 14 V CB -0.110 31.717 31.823 0.007 0.000 0.658 14 V HN 0.484 nan 8.190 nan 0.000 0.452 15 E N 0.645 120.850 120.200 0.008 0.000 2.274 15 E HA -0.079 4.273 4.350 0.003 0.000 0.194 15 E C 2.003 178.590 176.600 -0.022 0.000 0.996 15 E CA 1.230 57.622 56.400 -0.012 0.000 0.840 15 E CB -0.262 29.422 29.700 -0.027 0.000 0.772 15 E HN 0.521 nan 8.360 nan 0.000 0.491 16 A N 0.647 123.475 122.820 0.013 0.000 1.873 16 A HA -0.158 4.164 4.320 0.003 0.000 0.215 16 A C 2.042 179.651 177.584 0.041 0.000 1.186 16 A CA 1.557 53.608 52.037 0.024 0.000 0.616 16 A CB -0.518 18.558 19.000 0.126 0.000 0.823 16 A HN 0.325 nan 8.150 nan 0.000 0.442 17 E N -0.135 120.116 120.200 0.085 0.000 2.110 17 E HA -0.184 4.167 4.350 0.003 0.000 0.193 17 E C 2.036 178.650 176.600 0.025 0.000 0.988 17 E CA 0.920 57.357 56.400 0.062 0.000 0.804 17 E CB -0.191 29.565 29.700 0.093 0.000 0.745 17 E HN 0.687 nan 8.360 nan 0.000 0.458 18 N N 0.978 119.686 118.700 0.013 0.000 2.013 18 N HA -0.193 4.549 4.740 0.003 0.000 0.195 18 N C 1.911 177.413 175.510 -0.014 0.000 1.051 18 N CA 1.154 54.203 53.050 -0.001 0.000 0.851 18 N CB -0.128 38.354 38.487 -0.008 0.000 1.044 18 N HN 0.050 nan 8.380 nan 0.000 0.422 19 L N 1.473 122.675 121.223 -0.035 0.000 2.021 19 L HA -0.150 4.192 4.340 0.003 0.000 0.215 19 L C 2.588 179.441 176.870 -0.029 0.000 1.074 19 L CA 1.307 56.116 54.840 -0.051 0.000 0.760 19 L CB -0.908 41.081 42.059 -0.116 0.000 0.889 19 L HN 0.272 nan 8.230 nan 0.000 0.433 20 L N -1.806 119.406 121.223 -0.018 0.000 2.093 20 L HA -0.204 4.138 4.340 0.003 0.000 0.208 20 L C 2.268 179.142 176.870 0.006 0.000 1.085 20 L CA 0.923 55.763 54.840 0.000 0.000 0.755 20 L CB -0.332 41.730 42.059 0.006 0.000 0.904 20 L HN 0.249 nan 8.230 nan 0.000 0.435 21 L N -1.098 120.128 121.223 0.005 0.000 2.270 21 L HA -0.072 4.270 4.340 0.003 0.000 0.210 21 L C 2.571 179.443 176.870 0.004 0.000 1.104 21 L CA 1.333 56.177 54.840 0.008 0.000 0.804 21 L CB -0.646 41.419 42.059 0.009 0.000 0.937 21 L HN 0.418 nan 8.230 nan 0.000 0.450 22 T N -3.607 110.947 114.554 -0.001 0.000 3.033 22 T HA 0.028 4.380 4.350 0.003 0.000 0.248 22 T C 1.806 176.503 174.700 -0.006 0.000 1.040 22 T CA 0.063 62.160 62.100 -0.004 0.000 1.133 22 T CB 0.086 68.950 68.868 -0.006 0.000 0.895 22 T HN 0.196 nan 8.240 nan 0.000 0.465 23 R N 0.844 121.340 120.500 -0.007 0.000 2.508 23 R HA 0.411 4.753 4.340 0.003 0.000 0.300 23 R C 0.930 177.228 176.300 -0.004 0.000 0.970 23 R CA -0.158 55.937 56.100 -0.008 0.000 1.102 23 R CB 1.062 31.356 30.300 -0.009 0.000 1.246 23 R HN 0.451 nan 8.270 nan 0.000 0.539 24 G N 0.212 109.015 108.800 0.004 0.000 2.521 24 G HA2 0.524 4.486 3.960 0.003 0.000 0.323 24 G HA3 0.524 4.486 3.960 0.003 0.000 0.323 24 G C -0.972 173.941 174.900 0.021 0.000 1.211 24 G CA -0.256 44.856 45.100 0.019 0.000 0.979 24 G HN -0.059 nan 8.290 nan 0.000 0.490 25 V N -0.638 119.306 119.914 0.049 0.000 3.102 25 V HA 0.352 4.474 4.120 0.003 0.000 0.312 25 V C -1.088 175.082 176.094 0.127 0.000 1.135 25 V CA -0.862 61.472 62.300 0.056 0.000 1.022 25 V CB 2.414 34.232 31.823 -0.008 0.000 1.056 25 V HN 0.711 nan 8.190 nan 0.000 0.436 26 D N 2.269 122.744 120.400 0.126 0.000 2.401 26 D HA 0.466 5.108 4.640 0.003 0.000 0.254 26 D C 0.865 177.297 176.300 0.219 0.000 1.192 26 D CA 1.611 55.692 54.000 0.136 0.000 0.885 26 D CB 1.054 41.908 40.800 0.091 0.000 1.147 26 D HN 1.030 nan 8.370 nan 0.000 0.478 27 G N 1.662 110.561 108.800 0.166 0.000 2.229 27 G HA2 -0.211 3.751 3.960 0.003 0.000 0.189 27 G HA3 -0.211 3.751 3.960 0.003 0.000 0.189 27 G C 0.506 175.527 174.900 0.201 0.000 1.000 27 G CA -0.239 44.915 45.100 0.089 0.000 0.663 27 G HN 0.484 nan 8.290 nan 0.000 0.493 28 S N 0.616 116.478 115.700 0.270 0.000 2.576 28 S HA 0.712 5.184 4.470 0.003 0.000 0.276 28 S C -0.217 174.491 174.600 0.180 0.000 1.339 28 S CA 0.714 59.035 58.200 0.201 0.000 1.039 28 S CB 0.471 63.750 63.200 0.131 0.000 0.902 28 S HN 1.324 nan 8.310 nan 0.000 0.516 29 F N 0.451 120.449 119.950 0.080 0.000 2.713 29 F HA 0.804 5.332 4.527 0.002 0.000 0.311 29 F C -1.663 174.211 175.800 0.123 0.000 1.141 29 F CA -1.582 56.445 58.000 0.045 0.000 0.939 29 F CB 0.678 39.655 39.000 -0.037 0.000 1.325 29 F HN 0.445 nan 8.300 nan 0.000 0.453 30 L N 0.098 121.470 121.223 0.248 0.000 2.600 30 L HA 1.072 5.414 4.340 0.003 0.000 0.257 30 L C -1.222 175.929 176.870 0.470 0.000 1.048 30 L CA -1.285 53.763 54.840 0.347 0.000 0.869 30 L CB 1.407 43.688 42.059 0.370 0.000 1.482 30 L HN 1.199 nan 8.230 nan 0.000 0.408 31 A N 0.590 123.761 122.820 0.586 0.000 2.355 31 A HA 1.038 5.360 4.320 0.003 0.000 0.324 31 A C -0.767 177.153 177.584 0.560 0.000 1.117 31 A CA -0.657 51.705 52.037 0.542 0.000 0.785 31 A CB 1.409 20.757 19.000 0.580 0.000 1.254 31 A HN 0.963 nan 8.150 nan 0.000 0.453 32 R N 0.523 121.333 120.500 0.517 0.000 2.680 32 R HA 0.625 4.967 4.340 0.003 0.000 0.269 32 R C -3.356 173.251 176.300 0.512 0.000 1.026 32 R CA -1.924 54.416 56.100 0.400 0.000 0.889 32 R CB 0.923 31.366 30.300 0.239 0.000 1.241 32 R HN 0.330 nan 8.270 nan 0.000 0.463 33 P HA 0.076 nan 4.420 nan 0.000 0.266 33 P C -0.428 176.921 177.300 0.081 0.000 1.195 33 P CA 0.500 63.715 63.100 0.190 0.000 0.768 33 P CB 0.708 32.479 31.700 0.118 0.000 0.838 34 S N 2.041 117.726 115.700 -0.024 0.000 2.562 34 S HA 0.167 4.639 4.470 0.003 0.000 0.275 34 S C 1.068 175.662 174.600 -0.010 0.000 1.281 34 S CA -0.367 57.842 58.200 0.015 0.000 1.045 34 S CB 0.250 63.464 63.200 0.023 0.000 0.962 34 S HN 0.457 nan 8.310 nan 0.000 0.503 35 K N 1.145 121.543 120.400 -0.003 0.000 2.168 35 K HA 0.024 4.346 4.320 0.003 0.000 0.201 35 K C 2.052 178.644 176.600 -0.013 0.000 1.049 35 K CA 1.042 57.321 56.287 -0.014 0.000 0.974 35 K CB -0.177 32.311 32.500 -0.019 0.000 0.792 35 K HN 0.587 nan 8.250 nan 0.000 0.463 36 S N 0.185 115.879 115.700 -0.009 0.000 2.440 36 S HA -0.151 4.321 4.470 0.003 0.000 0.240 36 S C 0.165 174.766 174.600 0.001 0.000 1.014 36 S CA 1.483 59.679 58.200 -0.007 0.000 0.980 36 S CB -0.549 62.650 63.200 -0.002 0.000 0.775 36 S HN 0.560 nan 8.310 nan 0.000 0.499 37 N N 0.596 119.299 118.700 0.005 0.000 2.839 37 N HA 0.486 5.228 4.740 0.003 0.000 0.258 37 N C -3.442 172.054 175.510 -0.022 0.000 1.150 37 N CA -1.141 51.912 53.050 0.005 0.000 0.957 37 N CB 0.619 39.131 38.487 0.042 0.000 1.560 37 N HN 0.005 nan 8.380 nan 0.000 0.588 38 P HA 0.444 nan 4.420 nan 0.000 0.269 38 P C 1.392 178.632 177.300 -0.101 0.000 1.215 38 P CA 2.287 65.344 63.100 -0.071 0.000 0.780 38 P CB 1.130 32.801 31.700 -0.048 0.000 0.898 39 G N 0.807 109.504 108.800 -0.172 0.000 2.358 39 G HA2 -0.191 3.771 3.960 0.003 0.000 0.224 39 G HA3 -0.191 3.771 3.960 0.003 0.000 0.224 39 G C 0.090 174.801 174.900 -0.316 0.000 1.073 39 G CA -0.023 44.963 45.100 -0.190 0.000 0.635 39 G HN 0.538 nan 8.290 nan 0.000 0.509 40 D N 0.234 120.481 120.400 -0.255 0.000 2.411 40 D HA 0.709 5.351 4.640 0.003 0.000 0.251 40 D C 0.190 176.231 176.300 -0.432 0.000 1.201 40 D CA 0.180 54.077 54.000 -0.172 0.000 0.996 40 D CB 0.529 41.341 40.800 0.020 0.000 1.101 40 D HN 0.176 nan 8.370 nan 0.000 0.504 41 F N -1.117 118.962 119.950 0.216 0.000 2.631 41 F HA 0.561 5.089 4.527 0.003 0.000 0.328 41 F C 0.362 176.295 175.800 0.222 0.000 1.067 41 F CA -0.843 57.306 58.000 0.250 0.000 0.969 41 F CB 2.154 41.336 39.000 0.302 0.000 1.332 41 F HN -0.007 nan 8.300 nan 0.000 0.490 42 T N 1.719 116.534 114.554 0.434 0.000 2.971 42 T HA 0.545 4.897 4.350 0.003 0.000 0.304 42 T C -1.399 173.487 174.700 0.310 0.000 1.038 42 T CA -0.567 61.723 62.100 0.317 0.000 1.007 42 T CB 0.690 69.708 68.868 0.250 0.000 1.055 42 T HN 0.513 nan 8.240 nan 0.000 0.451 43 L N 4.186 125.544 121.223 0.225 0.000 2.315 43 L HA 0.417 4.759 4.340 0.003 0.000 0.283 43 L C 0.335 177.294 176.870 0.147 0.000 1.089 43 L CA -0.369 54.572 54.840 0.169 0.000 0.833 43 L CB 1.159 43.237 42.059 0.031 0.000 1.170 43 L HN 0.616 nan 8.230 nan 0.000 0.442 44 S N 3.055 118.847 115.700 0.154 0.000 2.422 44 S HA 0.526 4.998 4.470 0.003 0.000 0.308 44 S C -0.172 174.443 174.600 0.025 0.000 1.097 44 S CA -0.611 57.573 58.200 -0.026 0.000 1.099 44 S CB 1.421 64.635 63.200 0.024 0.000 0.976 44 S HN 0.269 nan 8.310 nan 0.000 0.471 45 V N 3.795 123.684 119.914 -0.041 0.000 2.555 45 V HA 0.522 4.644 4.120 0.003 0.000 0.302 45 V C 0.184 176.275 176.094 -0.004 0.000 1.038 45 V CA -1.007 61.314 62.300 0.035 0.000 0.887 45 V CB 1.702 33.529 31.823 0.008 0.000 0.991 45 V HN 0.763 nan 8.190 nan 0.000 0.434 46 R N 4.362 124.889 120.500 0.044 0.000 2.265 46 R HA 0.716 5.058 4.340 0.003 0.000 0.319 46 R C -0.308 176.016 176.300 0.039 0.000 1.006 46 R CA -0.570 55.548 56.100 0.030 0.000 0.880 46 R CB 0.817 31.147 30.300 0.050 0.000 1.077 46 R HN 0.946 nan 8.270 nan 0.000 0.454 47 R N 2.664 123.176 120.500 0.020 0.000 2.604 47 R HA 0.270 4.612 4.340 0.003 0.000 0.270 47 R C -0.982 175.328 176.300 0.017 0.000 1.052 47 R CA -0.761 55.352 56.100 0.022 0.000 0.902 47 R CB 0.909 31.215 30.300 0.011 0.000 1.233 47 R HN 0.720 nan 8.270 nan 0.000 0.455 48 N N 1.279 119.993 118.700 0.022 0.000 2.727 48 N HA -0.217 4.525 4.740 0.003 0.000 0.249 48 N C 0.884 176.404 175.510 0.017 0.000 1.048 48 N CA 2.043 55.104 53.050 0.018 0.000 0.714 48 N CB -0.915 37.580 38.487 0.013 0.000 0.959 48 N HN 1.152 nan 8.380 nan 0.000 0.544 49 G N -2.833 105.979 108.800 0.020 0.000 2.253 49 G HA2 -0.157 3.805 3.960 0.003 0.000 0.251 49 G HA3 -0.157 3.805 3.960 0.003 0.000 0.251 49 G C 0.320 175.229 174.900 0.015 0.000 0.998 49 G CA 0.587 45.698 45.100 0.018 0.000 0.621 49 G HN 1.099 nan 8.290 nan 0.000 0.524 50 A N -0.702 122.125 122.820 0.012 0.000 2.288 50 A HA 0.875 5.197 4.320 0.003 0.000 0.328 50 A C -0.152 177.427 177.584 -0.008 0.000 1.123 50 A CA 0.036 52.078 52.037 0.007 0.000 0.861 50 A CB 1.855 20.860 19.000 0.009 0.000 1.272 50 A HN 1.130 nan 8.150 nan 0.000 0.490 51 V N 0.846 120.746 119.914 -0.024 0.000 2.417 51 V HA 0.493 4.614 4.120 0.003 0.000 0.291 51 V C 0.038 176.048 176.094 -0.140 0.000 1.024 51 V CA -0.287 61.957 62.300 -0.094 0.000 0.861 51 V CB 1.531 33.291 31.823 -0.105 0.000 0.985 51 V HN 0.939 nan 8.190 nan 0.000 0.436 52 T N 4.291 118.739 114.554 -0.176 0.000 2.859 52 T HA 0.515 4.867 4.350 0.003 0.000 0.281 52 T C -0.609 173.922 174.700 -0.281 0.000 1.005 52 T CA -0.401 61.620 62.100 -0.132 0.000 1.025 52 T CB 0.601 69.437 68.868 -0.052 0.000 0.977 52 T HN 0.618 nan 8.240 nan 0.000 0.458 53 H N 2.282 121.376 119.070 0.040 0.000 2.505 53 H HA 0.499 5.057 4.556 0.003 0.000 0.338 53 H C -0.508 174.850 175.328 0.049 0.000 1.057 53 H CA -0.401 55.680 56.048 0.055 0.000 1.202 53 H CB 1.421 31.217 29.762 0.055 0.000 1.466 53 H HN 0.404 nan 8.280 nan 0.000 0.499 54 I N 2.781 123.442 120.570 0.150 0.000 2.509 54 I HA 0.245 4.417 4.170 0.003 0.000 0.293 54 I C -0.070 176.141 176.117 0.157 0.000 1.020 54 I CA -0.787 60.575 61.300 0.105 0.000 1.088 54 I CB 2.158 40.173 38.000 0.026 0.000 1.267 54 I HN 0.243 nan 8.210 nan 0.000 0.430 55 K N 6.230 126.740 120.400 0.184 0.000 2.183 55 K HA 0.618 4.940 4.320 0.003 0.000 0.274 55 K C -0.913 175.890 176.600 0.338 0.000 1.009 55 K CA -0.445 56.005 56.287 0.271 0.000 0.888 55 K CB 1.726 34.390 32.500 0.274 0.000 1.078 55 K HN 0.449 nan 8.250 nan 0.000 0.459 56 I N 2.725 123.483 120.570 0.313 0.000 2.378 56 I HA 0.143 4.315 4.170 0.003 0.000 0.291 56 I C -0.032 176.192 176.117 0.178 0.000 0.992 56 I CA -0.696 60.763 61.300 0.265 0.000 1.154 56 I CB 1.715 39.921 38.000 0.344 0.000 1.315 56 I HN 0.507 nan 8.210 nan 0.000 0.448 57 Q N 5.609 125.323 119.800 -0.143 0.000 2.256 57 Q HA 0.258 4.600 4.340 0.003 0.000 0.254 57 Q C -0.858 174.980 176.000 -0.271 0.000 0.916 57 Q CA -0.512 55.028 55.803 -0.439 0.000 0.932 57 Q CB 1.253 29.285 28.738 -1.178 0.000 1.207 57 Q HN 0.568 nan 8.270 nan 0.000 0.426 58 N N 1.938 120.447 118.700 -0.319 0.000 2.531 58 N HA 0.119 4.861 4.740 0.003 0.000 0.268 58 N C -0.246 174.982 175.510 -0.469 0.000 1.023 58 N CA -0.321 52.389 53.050 -0.566 0.000 0.896 58 N CB 1.513 39.733 38.487 -0.445 0.000 1.233 58 N HN 0.646 nan 8.380 nan 0.000 0.512 59 T N 0.044 114.224 114.554 -0.624 0.000 3.129 59 T HA 0.239 4.590 4.350 0.003 0.000 0.251 59 T C 1.318 175.785 174.700 -0.388 0.000 1.117 59 T CA 0.449 62.239 62.100 -0.516 0.000 1.034 59 T CB -0.327 68.091 68.868 -0.750 0.000 0.968 59 T HN 0.676 nan 8.240 nan 0.000 0.526 60 G N 1.153 109.726 108.800 -0.379 0.000 2.212 60 G HA2 -0.300 3.662 3.960 0.003 0.000 0.266 60 G HA3 -0.300 3.662 3.960 0.003 0.000 0.266 60 G C 0.441 175.223 174.900 -0.195 0.000 0.978 60 G CA 0.533 45.495 45.100 -0.230 0.000 0.632 60 G HN 0.605 nan 8.290 nan 0.000 0.537 61 D N -1.767 118.465 120.400 -0.279 0.000 2.479 61 D HA 0.419 5.061 4.640 0.003 0.000 0.221 61 D C 0.441 176.760 176.300 0.032 0.000 1.104 61 D CA 0.983 54.925 54.000 -0.097 0.000 0.849 61 D CB 0.561 41.358 40.800 -0.005 0.000 1.072 61 D HN 0.782 nan 8.370 nan 0.000 0.502 62 Y N -2.987 117.252 120.300 -0.103 0.000 2.852 62 Y HA 0.503 5.055 4.550 0.003 0.000 0.350 62 Y C -2.064 173.749 175.900 -0.145 0.000 1.272 62 Y CA -1.745 56.337 58.100 -0.029 0.000 1.086 62 Y CB 0.505 38.946 38.460 -0.032 0.000 1.408 62 Y HN -0.317 nan 8.280 nan 0.000 0.447 63 Y N 1.604 122.083 120.300 0.298 0.000 2.429 63 Y HA 0.615 5.166 4.550 0.003 0.000 0.342 63 Y C -0.406 175.737 175.900 0.405 0.000 1.004 63 Y CA -0.353 57.888 58.100 0.235 0.000 1.075 63 Y CB 1.851 40.451 38.460 0.234 0.000 1.214 63 Y HN 0.806 nan 8.280 nan 0.000 0.455 64 D N 0.214 120.850 120.400 0.392 0.000 2.921 64 D HA 0.266 4.908 4.640 0.003 0.000 0.329 64 D C -1.498 174.925 176.300 0.205 0.000 1.293 64 D CA -0.660 53.551 54.000 0.352 0.000 0.964 64 D CB 0.833 41.783 40.800 0.250 0.000 1.435 64 D HN 0.420 nan 8.370 nan 0.000 0.548 65 L N 0.360 121.704 121.223 0.202 0.000 2.843 65 L HA 0.337 4.679 4.340 0.003 0.000 0.234 65 L C -0.545 176.481 176.870 0.260 0.000 1.264 65 L CA -0.856 54.096 54.840 0.187 0.000 1.052 65 L CB -0.765 41.366 42.059 0.120 0.000 1.372 65 L HN 0.366 nan 8.230 nan 0.000 0.466 66 Y N 0.117 120.495 120.300 0.129 0.000 2.973 66 Y HA -0.180 4.372 4.550 0.003 0.000 0.210 66 Y C 1.180 177.129 175.900 0.083 0.000 1.191 66 Y CA 1.112 59.273 58.100 0.102 0.000 0.991 66 Y CB -1.370 37.131 38.460 0.069 0.000 1.231 66 Y HN 0.680 nan 8.280 nan 0.000 0.504 67 G N -2.183 106.719 108.800 0.171 0.000 2.359 67 G HA2 0.563 4.525 3.960 0.003 0.000 0.314 67 G HA3 0.563 4.525 3.960 0.003 0.000 0.314 67 G C -0.160 174.792 174.900 0.087 0.000 1.364 67 G CA 0.017 45.182 45.100 0.108 0.000 0.978 67 G HN 1.570 nan 8.290 nan 0.000 0.615 68 G N -0.602 108.223 108.800 0.042 0.000 2.681 68 G HA2 0.333 4.295 3.960 0.003 0.000 0.220 68 G HA3 0.333 4.295 3.960 0.003 0.000 0.220 68 G C -0.018 174.816 174.900 -0.110 0.000 1.353 68 G CA 0.899 46.022 45.100 0.038 0.000 0.872 68 G HN 1.757 nan 8.290 nan 0.000 0.557 69 E N 0.439 120.516 120.200 -0.204 0.000 2.398 69 E HA 0.501 4.852 4.350 0.003 0.000 0.263 69 E C 0.547 176.633 176.600 -0.857 0.000 1.046 69 E CA 0.286 56.318 56.400 -0.613 0.000 0.908 69 E CB 0.391 29.536 29.700 -0.925 0.000 0.963 69 E HN 0.497 nan 8.360 nan 0.000 0.431 70 K N 2.605 122.428 120.400 -0.961 0.000 2.138 70 K HA 0.438 4.760 4.320 0.003 0.000 0.263 70 K C -0.983 175.015 176.600 -1.004 0.000 0.965 70 K CA -0.515 55.314 56.287 -0.763 0.000 0.868 70 K CB 0.903 32.966 32.500 -0.729 0.000 1.083 70 K HN 0.329 nan 8.250 nan 0.000 0.443 71 F N -0.245 119.741 119.950 0.060 0.000 2.576 71 F HA 0.344 4.873 4.527 0.003 0.000 0.313 71 F C 0.852 176.772 175.800 0.199 0.000 1.078 71 F CA -0.952 57.087 58.000 0.064 0.000 0.921 71 F CB 1.730 40.745 39.000 0.024 0.000 1.232 71 F HN 0.589 nan 8.300 nan 0.000 0.459 72 A N 0.507 123.506 122.820 0.299 0.000 2.014 72 A HA 0.161 4.483 4.320 0.003 0.000 0.218 72 A C 0.773 178.540 177.584 0.304 0.000 1.163 72 A CA 1.563 53.762 52.037 0.271 0.000 0.652 72 A CB -0.638 18.454 19.000 0.154 0.000 0.808 72 A HN 0.733 nan 8.150 nan 0.000 0.449 73 T N -4.650 109.982 114.554 0.130 0.000 2.896 73 T HA 0.483 4.835 4.350 0.003 0.000 0.297 73 T C 0.537 174.935 174.700 -0.504 0.000 1.108 73 T CA -0.298 61.691 62.100 -0.185 0.000 1.004 73 T CB 1.171 69.975 68.868 -0.107 0.000 1.159 73 T HN 0.080 nan 8.240 nan 0.000 0.499 74 L N 1.994 122.694 121.223 -0.871 0.000 2.012 74 L HA 0.143 4.485 4.340 0.003 0.000 0.210 74 L C 2.718 179.400 176.870 -0.312 0.000 1.073 74 L CA 2.639 57.018 54.840 -0.768 0.000 0.748 74 L CB -1.437 40.103 42.059 -0.866 0.000 0.891 74 L HN 0.959 nan 8.230 nan 0.000 0.431 75 A N -0.928 121.810 122.820 -0.138 0.000 2.019 75 A HA -0.261 4.061 4.320 0.003 0.000 0.219 75 A C 2.309 179.875 177.584 -0.030 0.000 1.164 75 A CA 1.725 53.823 52.037 0.103 0.000 0.644 75 A CB -0.696 18.337 19.000 0.055 0.000 0.805 75 A HN 0.698 nan 8.150 nan 0.000 0.449 76 E N -0.346 119.777 120.200 -0.128 0.000 2.158 76 E HA -0.106 4.246 4.350 0.003 0.000 0.191 76 E C 1.913 178.213 176.600 -0.499 0.000 0.982 76 E CA 0.844 57.155 56.400 -0.148 0.000 0.823 76 E CB -0.214 29.486 29.700 -0.001 0.000 0.766 76 E HN 0.585 nan 8.360 nan 0.000 0.468 77 L N 0.516 121.304 121.223 -0.725 0.000 1.994 77 L HA -0.154 4.188 4.340 0.003 0.000 0.208 77 L C 2.326 178.832 176.870 -0.606 0.000 1.071 77 L CA 1.257 55.361 54.840 -1.228 0.000 0.745 77 L CB -0.232 41.492 42.059 -0.558 0.000 0.892 77 L HN 0.053 nan 8.230 nan 0.000 0.431 78 V N -0.161 119.503 119.914 -0.417 0.000 2.343 78 V HA -0.326 3.796 4.120 0.003 0.000 0.247 78 V C 2.521 178.421 176.094 -0.322 0.000 1.051 78 V CA 2.165 64.197 62.300 -0.446 0.000 1.036 78 V CB -0.699 30.631 31.823 -0.822 0.000 0.654 78 V HN 0.615 nan 8.190 nan 0.000 0.451 79 Q N -1.041 118.636 119.800 -0.205 0.000 2.124 79 Q HA -0.269 4.073 4.340 0.003 0.000 0.202 79 Q C 2.223 178.147 176.000 -0.126 0.000 0.977 79 Q CA 2.227 57.964 55.803 -0.110 0.000 0.850 79 Q CB -0.240 28.483 28.738 -0.026 0.000 0.901 79 Q HN 0.783 nan 8.270 nan 0.000 0.429 80 Y N -0.352 119.749 120.300 -0.332 0.000 2.145 80 Y HA -0.280 4.272 4.550 0.003 0.000 0.286 80 Y C 1.487 177.210 175.900 -0.295 0.000 1.145 80 Y CA 1.842 59.770 58.100 -0.288 0.000 1.148 80 Y CB -0.303 37.847 38.460 -0.516 0.000 0.981 80 Y HN 0.164 nan 8.280 nan 0.000 0.507 81 Y N -0.624 119.602 120.300 -0.123 0.000 2.373 81 Y HA -0.195 4.357 4.550 0.004 0.000 0.293 81 Y C 2.467 178.117 175.900 -0.417 0.000 1.129 81 Y CA 1.318 59.278 58.100 -0.233 0.000 1.226 81 Y CB -0.509 37.813 38.460 -0.229 0.000 1.000 81 Y HN 0.200 nan 8.280 nan 0.000 0.549 82 M N -0.579 118.842 119.600 -0.299 0.000 2.132 82 M HA -0.202 4.280 4.480 0.003 0.000 0.263 82 M C 1.803 177.806 176.300 -0.495 0.000 1.065 82 M CA 1.719 56.799 55.300 -0.366 0.000 1.122 82 M CB -0.206 32.273 32.600 -0.201 0.000 1.365 82 M HN 0.230 nan 8.290 nan 0.000 0.411 83 E N -1.064 118.907 120.200 -0.381 0.000 2.216 83 E HA -0.098 4.253 4.350 0.003 0.000 0.192 83 E C -0.124 176.073 176.600 -0.672 0.000 0.988 83 E CA 0.673 56.803 56.400 -0.450 0.000 0.834 83 E CB 0.072 29.534 29.700 -0.398 0.000 0.772 83 E HN 0.554 nan 8.360 nan 0.000 0.479 84 H N -0.203 118.507 119.070 -0.600 0.000 2.632 84 H HA 0.177 4.735 4.556 0.003 0.000 0.258 84 H C 0.467 175.580 175.328 -0.358 0.000 1.278 84 H CA -0.319 55.424 56.048 -0.508 0.000 1.352 84 H CB 0.320 29.584 29.762 -0.829 0.000 1.418 84 H HN 0.082 nan 8.280 nan 0.000 0.513 85 H N 2.092 121.122 119.070 -0.068 0.000 2.352 85 H HA -0.094 4.464 4.556 0.003 0.000 0.299 85 H C 2.100 177.434 175.328 0.009 0.000 1.097 85 H CA 1.766 57.792 56.048 -0.036 0.000 1.311 85 H CB -0.037 29.687 29.762 -0.064 0.000 1.377 85 H HN 0.798 nan 8.280 nan 0.000 0.504 86 G N -0.107 108.770 108.800 0.127 0.000 2.650 86 G HA2 -0.149 3.812 3.960 0.003 0.000 0.214 86 G HA3 -0.149 3.812 3.960 0.003 0.000 0.214 86 G C 1.451 176.422 174.900 0.117 0.000 1.136 86 G CA 0.108 45.269 45.100 0.103 0.000 0.789 86 G HN 0.326 nan 8.290 nan 0.000 0.536 87 Q N -0.973 118.929 119.800 0.169 0.000 2.451 87 Q HA 0.256 4.598 4.340 0.003 0.000 0.206 87 Q C 0.427 176.605 176.000 0.297 0.000 0.947 87 Q CA -0.066 55.893 55.803 0.260 0.000 0.937 87 Q CB 0.290 29.239 28.738 0.351 0.000 1.025 87 Q HN 0.418 nan 8.270 nan 0.000 0.511 88 L N 0.919 122.232 121.223 0.149 0.000 2.272 88 L HA 0.400 4.741 4.340 0.003 0.000 0.289 88 L C -1.196 175.644 176.870 -0.050 0.000 1.032 88 L CA -0.141 54.627 54.840 -0.119 0.000 0.810 88 L CB 0.875 42.725 42.059 -0.349 0.000 1.205 88 L HN -0.178 nan 8.230 nan 0.000 0.422 89 K N 4.720 125.097 120.400 -0.040 0.000 2.443 89 K HA 0.404 4.726 4.320 0.003 0.000 0.252 89 K C -1.178 175.409 176.600 -0.021 0.000 0.933 89 K CA -0.684 55.596 56.287 -0.012 0.000 0.792 89 K CB 2.083 34.594 32.500 0.019 0.000 1.185 89 K HN 0.623 nan 8.250 nan 0.000 0.425 90 E N 3.130 123.319 120.200 -0.018 0.000 2.204 90 E HA 0.248 4.600 4.350 0.003 0.000 0.276 90 E C 0.541 177.142 176.600 0.002 0.000 0.974 90 E CA 0.158 56.552 56.400 -0.009 0.000 0.815 90 E CB 1.535 31.229 29.700 -0.011 0.000 1.119 90 E HN 0.596 nan 8.360 nan 0.000 0.393 91 K N 2.372 122.776 120.400 0.007 0.000 8.787 91 K HA -0.427 3.895 4.320 0.003 0.000 0.492 91 K C 1.481 178.086 176.600 0.009 0.000 0.556 91 K CA 3.366 59.658 56.287 0.008 0.000 1.619 91 K CB -2.841 29.663 32.500 0.006 0.000 0.889 91 K HN 1.119 nan 8.250 nan 0.000 1.052 92 N N 1.486 120.190 118.700 0.008 0.000 2.509 92 N HA 0.476 5.218 4.740 0.003 0.000 0.239 92 N C 2.239 177.755 175.510 0.010 0.000 1.215 92 N CA 1.104 54.159 53.050 0.008 0.000 0.882 92 N CB -0.816 37.676 38.487 0.007 0.000 1.189 92 N HN 2.192 nan 8.380 nan 0.000 0.490 93 G N 0.092 108.900 108.800 0.012 0.000 2.187 93 G HA2 -0.230 3.732 3.960 0.003 0.000 0.261 93 G HA3 -0.230 3.732 3.960 0.003 0.000 0.261 93 G C -0.415 174.493 174.900 0.014 0.000 1.000 93 G CA 0.274 45.384 45.100 0.016 0.000 0.718 93 G HN 0.668 nan 8.290 nan 0.000 0.519 94 D N 0.675 121.080 120.400 0.009 0.000 2.336 94 D HA 0.336 4.978 4.640 0.003 0.000 0.249 94 D C 0.915 177.217 176.300 0.003 0.000 1.213 94 D CA -0.165 53.839 54.000 0.006 0.000 0.870 94 D CB 1.726 42.528 40.800 0.003 0.000 1.076 94 D HN 0.090 nan 8.370 nan 0.000 0.483 95 V N 4.042 123.962 119.914 0.009 0.000 2.673 95 V HA 0.050 4.171 4.120 0.003 0.000 0.303 95 V C 0.761 176.854 176.094 -0.001 0.000 1.046 95 V CA 0.164 62.470 62.300 0.011 0.000 1.126 95 V CB 0.354 32.191 31.823 0.024 0.000 0.934 95 V HN 0.333 nan 8.190 nan 0.000 0.487 96 I N 4.293 124.854 120.570 -0.016 0.000 2.498 96 I HA 0.450 4.621 4.170 0.003 0.000 0.290 96 I C -0.227 175.872 176.117 -0.028 0.000 1.032 96 I CA -0.801 60.482 61.300 -0.029 0.000 1.073 96 I CB 1.958 39.925 38.000 -0.055 0.000 1.251 96 I HN 0.460 nan 8.210 nan 0.000 0.426 97 E N 5.271 125.464 120.200 -0.012 0.000 2.200 97 E HA 0.281 4.633 4.350 0.003 0.000 0.283 97 E C -0.842 175.726 176.600 -0.052 0.000 1.015 97 E CA -0.825 55.587 56.400 0.021 0.000 0.819 97 E CB 2.408 32.106 29.700 -0.003 0.000 1.081 97 E HN 0.300 nan 8.360 nan 0.000 0.397 98 L N 4.554 125.702 121.223 -0.124 0.000 2.397 98 L HA 0.134 4.476 4.340 0.003 0.000 0.263 98 L C 1.223 178.020 176.870 -0.121 0.000 1.136 98 L CA 0.364 54.995 54.840 -0.349 0.000 1.019 98 L CB 0.043 41.670 42.059 -0.721 0.000 1.352 98 L HN 0.361 nan 8.230 nan 0.000 0.420 99 K N 2.224 122.610 120.400 -0.022 0.000 2.141 99 K HA 0.149 4.471 4.320 0.003 0.000 0.202 99 K C -0.542 175.964 176.600 -0.158 0.000 1.045 99 K CA 0.821 56.941 56.287 -0.278 0.000 0.971 99 K CB 0.430 32.367 32.500 -0.939 0.000 0.795 99 K HN 0.189 nan 8.250 nan 0.000 0.459 100 Y N 1.450 121.931 120.300 0.303 0.000 2.363 100 Y HA 0.277 4.828 4.550 0.002 0.000 0.325 100 Y C -2.498 173.297 175.900 -0.176 0.000 0.984 100 Y CA -3.984 54.174 58.100 0.097 0.000 1.248 100 Y CB 0.846 39.339 38.460 0.054 0.000 1.116 100 Y HN 0.027 nan 8.280 nan 0.000 0.470 101 P HA -0.035 nan 4.420 nan 0.000 0.268 101 P C -0.315 176.862 177.300 -0.205 0.000 1.204 101 P CA -0.040 62.708 63.100 -0.587 0.000 0.768 101 P CB 1.438 33.063 31.700 -0.124 0.000 0.842 102 L N 4.856 125.961 121.223 -0.196 0.000 2.288 102 L HA 0.262 4.604 4.340 0.003 0.000 0.283 102 L C 0.025 176.982 176.870 0.144 0.000 1.072 102 L CA -0.162 54.680 54.840 0.004 0.000 0.862 102 L CB -0.978 41.090 42.059 0.015 0.000 1.245 102 L HN 0.282 nan 8.230 nan 0.000 0.432 103 N N 0.000 118.753 118.700 0.089 0.000 1.763 103 N HA 0.000 4.742 4.740 0.003 0.000 0.220 103 N CA 0.000 53.087 53.050 0.062 0.000 0.885 103 N CB 0.000 38.493 38.487 0.010 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667