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 1cx0_1_A DATA FIRST_RESID 4 DATA SEQUENCE PETRPNHTIY INNLNEKIKK DELKKSLHAI FSRFGQILDI LVSRSLKXRG DATA SEQUENCE QAFVIFKEVS SATNALRSXQ GFPFYDKPXR IQYAKTDSDI IAKXA 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 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P C 0.000 177.312 177.300 0.019 0.000 1.155 4 P CA 0.000 63.108 63.100 0.013 0.000 0.800 4 P CB 0.000 31.707 31.700 0.012 0.000 0.726 5 E N -0.871 119.345 120.200 0.027 0.000 2.421 5 E HA 0.568 4.918 4.350 0.000 0.000 0.278 5 E C -1.339 175.303 176.600 0.070 0.000 1.141 5 E CA -0.694 55.739 56.400 0.054 0.000 0.880 5 E CB 1.200 30.935 29.700 0.058 0.000 1.381 5 E HN 0.347 nan 8.360 nan 0.000 0.436 6 T N -1.737 112.893 114.554 0.126 0.000 2.598 6 T HA 0.555 4.905 4.350 0.000 0.000 0.289 6 T C -0.474 174.280 174.700 0.090 0.000 1.056 6 T CA -1.244 60.910 62.100 0.090 0.000 1.088 6 T CB 0.455 69.356 68.868 0.055 0.000 1.519 6 T HN 0.388 nan 8.240 nan 0.000 0.488 7 R N 1.619 122.114 120.500 -0.008 0.000 2.679 7 R HA 0.356 4.696 4.340 0.000 0.000 0.268 7 R C -2.505 173.586 176.300 -0.348 0.000 1.044 7 R CA -1.840 54.192 56.100 -0.114 0.000 1.105 7 R CB -1.132 29.110 30.300 -0.096 0.000 0.989 7 R HN 0.478 nan 8.270 nan 0.000 0.447 8 P HA 0.029 nan 4.420 nan 0.000 0.267 8 P C -0.193 176.651 177.300 -0.760 0.000 1.200 8 P CA 0.288 62.628 63.100 -1.265 0.000 0.772 8 P CB 0.550 31.839 31.700 -0.685 0.000 0.855 9 N N 0.389 118.651 118.700 -0.729 0.000 2.591 9 N HA 0.122 4.862 4.740 0.000 0.000 0.263 9 N C 0.323 175.849 175.510 0.026 0.000 1.308 9 N CA -0.382 52.574 53.050 -0.157 0.000 0.837 9 N CB 0.802 39.303 38.487 0.024 0.000 1.548 9 N HN 0.312 nan 8.380 nan 0.000 0.493 10 H N -0.244 118.871 119.070 0.075 0.000 2.462 10 H HA 0.107 4.663 4.556 0.000 0.000 0.292 10 H C 0.114 175.588 175.328 0.243 0.000 1.049 10 H CA 1.199 57.338 56.048 0.152 0.000 1.334 10 H CB 0.275 30.105 29.762 0.113 0.000 1.404 10 H HN 0.278 nan 8.280 nan 0.000 0.544 11 T N 2.272 117.026 114.554 0.333 0.000 2.867 11 T HA 0.453 4.803 4.350 0.000 0.000 0.282 11 T C 0.318 175.197 174.700 0.298 0.000 1.000 11 T CA -0.751 61.515 62.100 0.276 0.000 1.042 11 T CB 1.245 70.258 68.868 0.241 0.000 0.973 11 T HN 0.211 nan 8.240 nan 0.000 0.465 12 I N 0.487 121.176 120.570 0.197 0.000 2.493 12 I HA 0.610 4.780 4.170 0.000 0.000 0.298 12 I C -1.106 175.017 176.117 0.010 0.000 0.998 12 I CA -1.345 60.016 61.300 0.102 0.000 1.137 12 I CB 1.388 39.372 38.000 -0.026 0.000 1.310 12 I HN 0.584 nan 8.210 nan 0.000 0.445 13 Y N 6.905 127.117 120.300 -0.147 0.000 2.385 13 Y HA 0.673 5.223 4.550 0.000 0.000 0.341 13 Y C -0.890 174.837 175.900 -0.289 0.000 0.965 13 Y CA -0.592 57.301 58.100 -0.344 0.000 1.180 13 Y CB 0.882 39.179 38.460 -0.272 0.000 1.139 13 Y HN 0.514 nan 8.280 nan 0.000 0.502 14 I N 7.719 127.834 120.570 -0.758 0.000 2.412 14 I HA 0.391 4.561 4.170 0.000 0.000 0.296 14 I C -0.650 175.037 176.117 -0.716 0.000 0.987 14 I CA -0.748 60.226 61.300 -0.543 0.000 1.180 14 I CB 1.481 39.286 38.000 -0.325 0.000 1.340 14 I HN 0.710 nan 8.210 nan 0.000 0.455 15 N N 4.094 122.539 118.700 -0.425 0.000 2.902 15 N HA 0.305 5.045 4.740 0.000 0.000 0.268 15 N C -0.308 175.144 175.510 -0.097 0.000 1.450 15 N CA -0.800 52.069 53.050 -0.301 0.000 0.819 15 N CB 1.178 39.499 38.487 -0.276 0.000 1.540 15 N HN 0.599 nan 8.380 nan 0.000 0.545 16 N N -1.434 117.240 118.700 -0.044 0.000 2.815 16 N HA -0.135 4.605 4.740 0.000 0.000 0.249 16 N C -1.469 174.062 175.510 0.035 0.000 1.114 16 N CA 0.501 53.555 53.050 0.005 0.000 0.717 16 N CB -1.583 36.916 38.487 0.019 0.000 1.074 16 N HN 0.570 nan 8.380 nan 0.000 0.555 17 L N 0.182 121.421 121.223 0.026 0.000 2.399 17 L HA 0.315 4.655 4.340 0.000 0.000 0.266 17 L C 1.133 178.028 176.870 0.042 0.000 1.114 17 L CA -0.793 54.098 54.840 0.086 0.000 0.804 17 L CB 0.612 42.717 42.059 0.077 0.000 1.146 17 L HN 0.223 nan 8.230 nan 0.000 0.451 18 N N 1.811 120.536 118.700 0.042 0.000 2.429 18 N HA -0.061 4.679 4.740 0.000 0.000 0.271 18 N C 0.552 176.009 175.510 -0.089 0.000 1.272 18 N CA 0.391 53.420 53.050 -0.036 0.000 0.921 18 N CB 0.744 39.184 38.487 -0.079 0.000 1.128 18 N HN 0.576 nan 8.380 nan 0.000 0.481 19 E N 2.538 122.704 120.200 -0.058 0.000 2.478 19 E HA -0.075 4.275 4.350 0.000 0.000 0.198 19 E C 0.780 177.334 176.600 -0.076 0.000 1.046 19 E CA 0.649 57.015 56.400 -0.058 0.000 0.870 19 E CB 0.321 30.003 29.700 -0.030 0.000 0.818 19 E HN 0.570 nan 8.360 nan 0.000 0.527 20 K N 0.356 120.699 120.400 -0.096 0.000 2.459 20 K HA 0.032 4.353 4.320 0.000 0.000 0.193 20 K C 0.269 176.786 176.600 -0.139 0.000 1.030 20 K CA 0.192 56.422 56.287 -0.095 0.000 1.026 20 K CB 0.431 32.885 32.500 -0.076 0.000 0.809 20 K HN 0.036 nan 8.250 nan 0.000 0.504 21 I N 2.451 122.889 120.570 -0.221 0.000 2.395 21 I HA 0.068 4.238 4.170 0.000 0.000 0.289 21 I C 0.489 176.506 176.117 -0.165 0.000 1.023 21 I CA -0.381 60.744 61.300 -0.292 0.000 1.350 21 I CB 0.850 38.478 38.000 -0.620 0.000 1.409 21 I HN -0.039 nan 8.210 nan 0.000 0.507 22 K N 4.654 124.986 120.400 -0.114 0.000 2.276 22 K HA 0.007 4.327 4.320 0.000 0.000 0.259 22 K C 1.184 177.763 176.600 -0.036 0.000 1.001 22 K CA -0.260 55.993 56.287 -0.056 0.000 0.927 22 K CB 1.175 33.656 32.500 -0.032 0.000 0.969 22 K HN 0.459 nan 8.250 nan 0.000 0.490 23 K N 1.771 122.165 120.400 -0.010 0.000 2.009 23 K HA -0.259 4.061 4.320 0.000 0.000 0.210 23 K C 1.473 178.093 176.600 0.033 0.000 1.049 23 K CA 2.392 58.687 56.287 0.012 0.000 0.929 23 K CB -0.132 32.379 32.500 0.017 0.000 0.714 23 K HN 0.626 nan 8.250 nan 0.000 0.440 24 D N 0.292 120.712 120.400 0.034 0.000 2.123 24 D HA -0.217 4.423 4.640 0.000 0.000 0.196 24 D C 1.928 178.273 176.300 0.075 0.000 0.992 24 D CA 1.605 55.637 54.000 0.053 0.000 0.833 24 D CB 0.040 40.864 40.800 0.041 0.000 0.954 24 D HN 0.430 nan 8.370 nan 0.000 0.455 25 E N -0.758 119.479 120.200 0.061 0.000 2.047 25 E HA -0.179 4.171 4.350 0.000 0.000 0.191 25 E C 2.151 178.834 176.600 0.138 0.000 0.987 25 E CA 0.635 57.089 56.400 0.090 0.000 0.799 25 E CB -0.223 29.510 29.700 0.055 0.000 0.752 25 E HN 0.294 nan 8.360 nan 0.000 0.449 26 L N 1.595 122.870 121.223 0.087 0.000 2.042 26 L HA -0.188 4.152 4.340 0.000 0.000 0.210 26 L C 2.072 179.073 176.870 0.218 0.000 1.076 26 L CA 1.909 56.839 54.840 0.149 0.000 0.749 26 L CB -0.287 41.806 42.059 0.057 0.000 0.893 26 L HN 0.010 nan 8.230 nan 0.000 0.432 27 K N -0.722 119.771 120.400 0.154 0.000 2.097 27 K HA -0.190 4.130 4.320 0.000 0.000 0.206 27 K C 2.144 178.899 176.600 0.257 0.000 1.049 27 K CA 1.630 58.010 56.287 0.153 0.000 0.933 27 K CB -0.100 32.485 32.500 0.142 0.000 0.717 27 K HN 0.317 nan 8.250 nan 0.000 0.442 28 K N 0.156 120.713 120.400 0.261 0.000 2.062 28 K HA -0.012 4.308 4.320 0.000 0.000 0.205 28 K C 2.160 178.937 176.600 0.295 0.000 1.051 28 K CA 1.234 57.688 56.287 0.278 0.000 0.941 28 K CB 0.113 32.721 32.500 0.179 0.000 0.719 28 K HN -0.033 nan 8.250 nan 0.000 0.440 29 S N 1.318 117.216 115.700 0.330 0.000 2.423 29 S HA -0.042 4.428 4.470 0.000 0.000 0.231 29 S C 1.834 176.730 174.600 0.493 0.000 1.014 29 S CA 0.854 59.301 58.200 0.411 0.000 0.965 29 S CB -0.122 63.370 63.200 0.486 0.000 0.785 29 S HN 0.173 nan 8.310 nan 0.000 0.495 30 L N 0.226 121.710 121.223 0.434 0.000 2.072 30 L HA -0.076 4.264 4.340 0.000 0.000 0.205 30 L C 2.338 179.371 176.870 0.272 0.000 1.079 30 L CA 1.308 56.334 54.840 0.309 0.000 0.752 30 L CB -0.560 41.602 42.059 0.171 0.000 0.906 30 L HN 0.327 nan 8.230 nan 0.000 0.436 31 H N -0.555 118.641 119.070 0.210 0.000 2.352 31 H HA -0.164 4.392 4.556 0.000 0.000 0.299 31 H C 2.304 177.726 175.328 0.156 0.000 1.097 31 H CA 1.442 57.587 56.048 0.162 0.000 1.311 31 H CB -0.029 29.797 29.762 0.107 0.000 1.377 31 H HN 0.370 nan 8.280 nan 0.000 0.504 32 A N 0.384 123.367 122.820 0.272 0.000 1.917 32 A HA -0.197 4.123 4.320 0.000 0.000 0.219 32 A C 2.196 179.832 177.584 0.087 0.000 1.182 32 A CA 1.920 54.055 52.037 0.165 0.000 0.633 32 A CB -0.521 18.575 19.000 0.160 0.000 0.819 32 A HN 0.316 nan 8.150 nan 0.000 0.448 33 I N -2.513 118.086 120.570 0.048 0.000 2.480 33 I HA 0.015 4.185 4.170 0.000 0.000 0.251 33 I C 1.644 177.619 176.117 -0.237 0.000 1.124 33 I CA 1.030 62.205 61.300 -0.208 0.000 1.444 33 I CB -0.219 37.505 38.000 -0.459 0.000 1.098 33 I HN 0.328 nan 8.210 nan 0.000 0.428 34 F N -0.552 119.460 119.950 0.104 0.000 2.746 34 F HA 0.019 4.546 4.527 0.000 0.000 0.297 34 F C 2.541 178.561 175.800 0.367 0.000 1.113 34 F CA 0.521 58.711 58.000 0.317 0.000 1.367 34 F CB -0.364 38.776 39.000 0.233 0.000 1.111 34 F HN 0.007 nan 8.300 nan 0.000 0.590 35 S N 1.256 117.173 115.700 0.361 0.000 2.440 35 S HA -0.268 4.202 4.470 0.000 0.000 0.238 35 S C 1.971 176.685 174.600 0.190 0.000 1.010 35 S CA 1.248 59.620 58.200 0.286 0.000 0.972 35 S CB -0.647 62.672 63.200 0.197 0.000 0.774 35 S HN 0.574 nan 8.310 nan 0.000 0.501 36 R N 0.090 120.616 120.500 0.043 0.000 2.235 36 R HA 0.198 4.538 4.340 0.000 0.000 0.213 36 R C 1.259 177.428 176.300 -0.220 0.000 1.059 36 R CA 1.047 57.051 56.100 -0.161 0.000 0.997 36 R CB -0.978 29.105 30.300 -0.362 0.000 0.884 36 R HN 0.474 nan 8.270 nan 0.000 0.462 37 F N 0.773 120.793 119.950 0.116 0.000 2.780 37 F HA 0.349 4.876 4.527 -0.000 0.000 0.299 37 F C 1.199 177.004 175.800 0.009 0.000 1.146 37 F CA 0.806 58.818 58.000 0.021 0.000 1.428 37 F CB 0.562 39.527 39.000 -0.058 0.000 1.115 37 F HN 0.375 nan 8.300 nan 0.000 0.583 38 G N -0.298 108.675 108.800 0.288 0.000 2.368 38 G HA2 -0.001 3.959 3.960 0.000 0.000 0.302 38 G HA3 -0.001 3.959 3.960 0.000 0.000 0.302 38 G C -1.624 173.480 174.900 0.339 0.000 1.329 38 G CA -1.140 44.114 45.100 0.256 0.000 0.935 38 G HN -0.063 nan 8.290 nan 0.000 0.590 39 Q N -0.487 119.467 119.800 0.258 0.000 2.330 39 Q HA 0.409 4.750 4.340 0.000 0.000 0.279 39 Q C -0.124 176.032 176.000 0.260 0.000 1.024 39 Q CA 0.179 56.113 55.803 0.218 0.000 0.900 39 Q CB 0.344 29.173 28.738 0.151 0.000 1.221 39 Q HN 0.419 nan 8.270 nan 0.000 0.396 40 I N 5.742 126.416 120.570 0.174 0.000 2.339 40 I HA 0.039 4.209 4.170 0.000 0.000 0.290 40 I C 0.827 176.979 176.117 0.058 0.000 0.994 40 I CA -0.376 60.951 61.300 0.045 0.000 1.191 40 I CB 1.337 39.347 38.000 0.017 0.000 1.343 40 I HN 0.746 nan 8.210 nan 0.000 0.458 41 L N 3.867 125.097 121.223 0.012 0.000 2.095 41 L HA 0.097 4.437 4.340 0.000 0.000 0.204 41 L C 0.350 177.233 176.870 0.021 0.000 1.080 41 L CA 1.196 56.049 54.840 0.023 0.000 0.759 41 L CB -0.104 41.961 42.059 0.010 0.000 0.914 41 L HN 0.663 nan 8.230 nan 0.000 0.439 42 D N -2.129 118.261 120.400 -0.017 0.000 2.755 42 D HA 0.398 5.038 4.640 0.000 0.000 0.277 42 D C -1.519 174.731 176.300 -0.084 0.000 1.261 42 D CA -0.443 53.558 54.000 0.002 0.000 0.759 42 D CB 1.647 42.447 40.800 0.002 0.000 1.279 42 D HN -0.165 nan 8.370 nan 0.000 0.420 43 I N 1.923 122.455 120.570 -0.063 0.000 2.468 43 I HA 0.275 4.446 4.170 0.000 0.000 0.285 43 I C -0.888 175.223 176.117 -0.010 0.000 1.039 43 I CA -0.842 60.389 61.300 -0.115 0.000 1.074 43 I CB 1.570 39.415 38.000 -0.258 0.000 1.228 43 I HN 0.175 nan 8.210 nan 0.000 0.436 44 L N 7.334 128.583 121.223 0.043 0.000 2.282 44 L HA 0.612 4.952 4.340 0.000 0.000 0.288 44 L C -0.142 176.803 176.870 0.126 0.000 1.033 44 L CA -0.613 54.274 54.840 0.078 0.000 0.807 44 L CB 1.484 43.577 42.059 0.057 0.000 1.209 44 L HN 0.250 nan 8.230 nan 0.000 0.423 45 V N 2.212 122.177 119.914 0.085 0.000 2.808 45 V HA 0.659 4.780 4.120 0.000 0.000 0.308 45 V C -0.397 175.735 176.094 0.064 0.000 1.099 45 V CA -0.425 61.921 62.300 0.077 0.000 0.920 45 V CB 2.531 34.382 31.823 0.047 0.000 1.014 45 V HN 0.872 nan 8.190 nan 0.000 0.425 46 S N 3.379 119.118 115.700 0.065 0.000 2.569 46 S HA 0.604 5.074 4.470 0.000 0.000 0.280 46 S C 0.034 174.655 174.600 0.035 0.000 1.111 46 S CA -0.711 57.519 58.200 0.050 0.000 0.887 46 S CB 1.925 65.162 63.200 0.063 0.000 1.095 46 S HN 0.692 nan 8.310 nan 0.000 0.476 47 R N 1.358 121.872 120.500 0.023 0.000 2.472 47 R HA 0.175 4.516 4.340 0.000 0.000 0.279 47 R C 0.612 176.921 176.300 0.015 0.000 0.953 47 R CA 0.019 56.126 56.100 0.012 0.000 1.088 47 R CB 0.364 30.665 30.300 0.001 0.000 1.197 47 R HN 0.757 nan 8.270 nan 0.000 0.536 48 S N 0.447 116.160 115.700 0.023 0.000 2.580 48 S HA -0.039 4.432 4.470 0.000 0.000 0.266 48 S C 1.399 176.014 174.600 0.025 0.000 1.354 48 S CA -0.545 57.668 58.200 0.023 0.000 1.008 48 S CB 0.908 64.125 63.200 0.027 0.000 0.898 48 S HN 0.174 nan 8.310 nan 0.000 0.555 49 L N 0.223 121.458 121.223 0.021 0.000 2.081 49 L HA 0.019 4.360 4.340 0.000 0.000 0.212 49 L C 0.970 177.858 176.870 0.030 0.000 1.080 49 L CA 1.910 56.763 54.840 0.022 0.000 0.754 49 L CB -0.865 41.205 42.059 0.018 0.000 0.893 49 L HN 0.662 nan 8.230 nan 0.000 0.433 53 G N 0.443 109.232 108.800 -0.019 0.000 2.162 53 G HA2 -0.320 3.640 3.960 0.000 0.000 0.260 53 G HA3 -0.320 3.640 3.960 0.000 0.000 0.260 53 G C -0.436 174.413 174.900 -0.085 0.000 0.976 53 G CA 0.895 45.975 45.100 -0.033 0.000 0.655 53 G HN 0.662 nan 8.290 nan 0.000 0.533 54 Q N -0.907 118.826 119.800 -0.113 0.000 2.451 54 Q HA 0.821 5.161 4.340 0.000 0.000 0.281 54 Q C -0.328 175.515 176.000 -0.262 0.000 1.099 54 Q CA -0.271 55.361 55.803 -0.286 0.000 0.806 54 Q CB 2.474 31.045 28.738 -0.279 0.000 1.419 54 Q HN 1.134 nan 8.270 nan 0.000 0.427 55 A N 1.098 123.634 122.820 -0.473 0.000 2.574 55 A HA 0.798 5.119 4.320 0.000 0.000 0.297 55 A C -1.910 175.357 177.584 -0.528 0.000 1.062 55 A CA -0.562 51.286 52.037 -0.314 0.000 0.686 55 A CB 1.072 19.960 19.000 -0.187 0.000 1.285 55 A HN 0.555 nan 8.150 nan 0.000 0.403 56 F N 1.214 121.083 119.950 -0.136 0.000 2.427 56 F HA 0.523 5.050 4.527 0.000 0.000 0.348 56 F C -0.043 175.637 175.800 -0.200 0.000 1.125 56 F CA -0.597 57.340 58.000 -0.104 0.000 0.989 56 F CB 2.291 41.279 39.000 -0.020 0.000 1.165 56 F HN 0.268 nan 8.300 nan 0.000 0.442 57 V N 5.548 125.358 119.914 -0.173 0.000 2.347 57 V HA 0.364 4.484 4.120 0.000 0.000 0.280 57 V C 0.099 175.968 176.094 -0.374 0.000 1.021 57 V CA -0.664 61.388 62.300 -0.414 0.000 0.847 57 V CB 1.338 32.700 31.823 -0.768 0.000 0.990 57 V HN 0.522 nan 8.190 nan 0.000 0.444 58 I N 5.943 126.331 120.570 -0.303 0.000 2.291 58 I HA 0.372 4.542 4.170 0.000 0.000 0.290 58 I C -0.340 175.662 176.117 -0.192 0.000 1.050 58 I CA 0.048 61.263 61.300 -0.142 0.000 1.245 58 I CB 0.376 38.346 38.000 -0.050 0.000 1.405 58 I HN 0.385 nan 8.210 nan 0.000 0.478 59 F N 5.230 125.231 119.950 0.085 0.000 2.377 59 F HA 0.280 4.807 4.527 0.001 0.000 0.328 59 F C 1.605 177.500 175.800 0.158 0.000 1.094 59 F CA -0.414 57.651 58.000 0.109 0.000 1.093 59 F CB 1.059 40.120 39.000 0.102 0.000 1.214 59 F HN 0.427 nan 8.300 nan 0.000 0.518 60 K N 0.657 121.260 120.400 0.339 0.000 2.217 60 K HA -0.011 4.309 4.320 0.000 0.000 0.202 60 K C -0.333 176.469 176.600 0.337 0.000 1.051 60 K CA 1.236 57.673 56.287 0.249 0.000 0.952 60 K CB 0.194 32.796 32.500 0.171 0.000 0.736 60 K HN 0.687 nan 8.250 nan 0.000 0.453 61 E N -0.305 120.082 120.200 0.312 0.000 2.272 61 E HA 0.096 4.446 4.350 0.000 0.000 0.269 61 E C 0.539 177.164 176.600 0.040 0.000 0.877 61 E CA -0.482 56.029 56.400 0.184 0.000 0.755 61 E CB 2.361 32.123 29.700 0.103 0.000 1.192 61 E HN -0.217 nan 8.360 nan 0.000 0.422 62 V N 1.707 121.501 119.914 -0.199 0.000 2.490 62 V HA -0.272 3.849 4.120 0.000 0.000 0.250 62 V C 2.209 178.234 176.094 -0.114 0.000 1.061 62 V CA 2.406 64.559 62.300 -0.244 0.000 1.064 62 V CB -0.698 30.891 31.823 -0.389 0.000 0.670 62 V HN 0.779 nan 8.190 nan 0.000 0.461 63 S N -0.183 115.464 115.700 -0.088 0.000 2.399 63 S HA -0.198 4.272 4.470 0.000 0.000 0.231 63 S C 2.048 176.582 174.600 -0.109 0.000 1.022 63 S CA 1.613 59.775 58.200 -0.064 0.000 0.983 63 S CB -0.529 62.650 63.200 -0.034 0.000 0.803 63 S HN 0.534 nan 8.310 nan 0.000 0.480 64 S N 2.630 118.231 115.700 -0.166 0.000 2.356 64 S HA 0.063 4.533 4.470 0.000 0.000 0.223 64 S C 2.392 176.536 174.600 -0.760 0.000 1.032 64 S CA 1.102 59.080 58.200 -0.369 0.000 1.005 64 S CB -0.934 62.047 63.200 -0.365 0.000 0.867 64 S HN 0.796 nan 8.310 nan 0.000 0.449 65 A N 1.372 123.800 122.820 -0.653 0.000 1.902 65 A HA -0.126 4.194 4.320 0.000 0.000 0.217 65 A C 2.329 179.764 177.584 -0.249 0.000 1.181 65 A CA 2.083 53.853 52.037 -0.444 0.000 0.623 65 A CB -1.364 17.716 19.000 0.134 0.000 0.818 65 A HN 0.484 nan 8.150 nan 0.000 0.443 66 T N 0.761 115.264 114.554 -0.085 0.000 2.746 66 T HA -0.133 4.218 4.350 0.000 0.000 0.267 66 T C 1.826 176.428 174.700 -0.164 0.000 1.039 66 T CA 1.495 63.576 62.100 -0.031 0.000 1.142 66 T CB -0.389 68.521 68.868 0.070 0.000 0.866 66 T HN 0.517 nan 8.240 nan 0.000 0.444 67 N N 1.430 120.020 118.700 -0.183 0.000 2.142 67 N HA 0.035 4.775 4.740 0.000 0.000 0.186 67 N C 2.176 177.414 175.510 -0.454 0.000 1.023 67 N CA 1.208 54.172 53.050 -0.143 0.000 0.852 67 N CB -0.547 37.989 38.487 0.081 0.000 0.998 67 N HN 0.407 nan 8.380 nan 0.000 0.424 68 A N 1.333 123.606 122.820 -0.912 0.000 1.933 68 A HA -0.106 4.214 4.320 0.000 0.000 0.218 68 A C 2.166 179.421 177.584 -0.548 0.000 1.175 68 A CA 0.975 52.175 52.037 -1.396 0.000 0.628 68 A CB -0.597 17.867 19.000 -0.894 0.000 0.814 68 A HN 0.230 nan 8.150 nan 0.000 0.444 69 L N -0.106 120.885 121.223 -0.386 0.000 2.027 69 L HA -0.076 4.264 4.340 0.000 0.000 0.206 69 L C 2.318 179.062 176.870 -0.210 0.000 1.074 69 L CA 1.957 56.623 54.840 -0.289 0.000 0.745 69 L CB -0.976 40.817 42.059 -0.444 0.000 0.898 69 L HN 0.367 nan 8.230 nan 0.000 0.433 70 R N -0.386 120.000 120.500 -0.190 0.000 2.066 70 R HA -0.044 4.296 4.340 0.000 0.000 0.232 70 R C 1.605 177.864 176.300 -0.069 0.000 1.131 70 R CA 0.958 56.995 56.100 -0.105 0.000 0.955 70 R CB -0.634 29.626 30.300 -0.068 0.000 0.851 70 R HN 0.454 nan 8.270 nan 0.000 0.432 74 G N 2.725 111.568 108.800 0.072 0.000 2.148 74 G HA2 -0.321 3.639 3.960 0.000 0.000 0.254 74 G HA3 -0.321 3.639 3.960 0.000 0.000 0.254 74 G C -0.263 174.698 174.900 0.102 0.000 0.981 74 G CA 0.067 45.210 45.100 0.071 0.000 0.670 74 G HN 0.676 nan 8.290 nan 0.000 0.528 75 F N 2.238 122.181 119.950 -0.011 0.000 2.578 75 F HA 0.483 5.010 4.527 -0.000 0.000 0.376 75 F C -1.643 174.186 175.800 0.047 0.000 1.085 75 F CA -1.824 56.170 58.000 -0.011 0.000 1.260 75 F CB 0.727 39.679 39.000 -0.079 0.000 1.095 75 F HN -0.028 nan 8.300 nan 0.000 0.573 76 P HA 0.085 nan 4.420 nan 0.000 0.274 76 P C -1.317 175.764 177.300 -0.364 0.000 1.291 76 P CA 0.278 63.136 63.100 -0.403 0.000 0.815 76 P CB 0.026 31.482 31.700 -0.406 0.000 0.897 77 F N 4.481 124.332 119.950 -0.166 0.000 2.507 77 F HA 0.333 4.860 4.527 0.000 0.000 0.328 77 F C -0.093 175.769 175.800 0.104 0.000 1.136 77 F CA -1.069 56.933 58.000 0.004 0.000 0.930 77 F CB 0.606 39.742 39.000 0.226 0.000 1.166 77 F HN 0.328 nan 8.300 nan 0.000 0.436 78 Y N 5.484 125.616 120.300 -0.280 0.000 3.225 78 Y HA -0.327 4.223 4.550 0.000 0.000 0.211 78 Y C 0.804 176.642 175.900 -0.103 0.000 1.223 78 Y CA 1.089 59.047 58.100 -0.237 0.000 1.284 78 Y CB -1.267 37.012 38.460 -0.301 0.000 1.367 78 Y HN 0.742 nan 8.280 nan 0.000 0.566 79 D N -2.200 118.206 120.400 0.011 0.000 3.079 79 D HA -0.204 4.436 4.640 0.000 0.000 0.214 79 D C 0.004 176.315 176.300 0.019 0.000 1.145 79 D CA 1.536 55.538 54.000 0.002 0.000 0.958 79 D CB -0.724 40.083 40.800 0.011 0.000 1.117 79 D HN 0.588 nan 8.370 nan 0.000 0.416 80 K N -0.067 120.367 120.400 0.056 0.000 2.422 80 K HA 0.521 4.841 4.320 0.000 0.000 0.251 80 K C -2.667 173.977 176.600 0.073 0.000 0.933 80 K CA -1.635 54.690 56.287 0.062 0.000 0.798 80 K CB 2.983 35.534 32.500 0.084 0.000 1.238 80 K HN -0.226 nan 8.250 nan 0.000 0.428 84 I N 3.445 124.003 120.570 -0.021 0.000 2.569 84 I HA 0.498 4.668 4.170 0.000 0.000 0.296 84 I C -0.245 175.842 176.117 -0.050 0.000 1.028 84 I CA -0.845 60.424 61.300 -0.052 0.000 1.082 84 I CB 2.290 40.249 38.000 -0.068 0.000 1.264 84 I HN 0.599 nan 8.210 nan 0.000 0.429 85 Q N 2.973 122.760 119.800 -0.021 0.000 2.626 85 Q HA 0.490 4.830 4.340 0.000 0.000 0.300 85 Q C -1.712 174.281 176.000 -0.012 0.000 0.988 85 Q CA -0.930 54.860 55.803 -0.021 0.000 0.761 85 Q CB 2.768 31.560 28.738 0.089 0.000 1.494 85 Q HN 0.425 nan 8.270 nan 0.000 0.439 86 Y N 0.298 120.627 120.300 0.048 0.000 2.301 86 Y HA 0.481 5.031 4.550 0.000 0.000 0.325 86 Y C 0.449 176.394 175.900 0.075 0.000 1.203 86 Y CA -0.706 57.427 58.100 0.056 0.000 1.255 86 Y CB 1.161 39.639 38.460 0.030 0.000 1.232 86 Y HN 0.641 nan 8.280 nan 0.000 0.501 87 A N 3.211 126.213 122.820 0.304 0.000 2.445 87 A HA 0.121 4.441 4.320 0.000 0.000 0.242 87 A C 1.005 178.680 177.584 0.152 0.000 1.075 87 A CA -0.401 51.787 52.037 0.252 0.000 0.777 87 A CB 0.412 19.636 19.000 0.372 0.000 1.013 87 A HN 0.992 nan 8.150 nan 0.000 0.493 88 K N 0.008 120.456 120.400 0.080 0.000 2.217 88 K HA -0.012 4.308 4.320 0.000 0.000 0.202 88 K C 0.024 176.646 176.600 0.037 0.000 1.051 88 K CA 1.331 57.640 56.287 0.037 0.000 0.952 88 K CB -0.043 32.454 32.500 -0.006 0.000 0.736 88 K HN 0.753 nan 8.250 nan 0.000 0.453 89 T N 0.463 115.047 114.554 0.051 0.000 2.916 89 T HA 0.192 4.542 4.350 0.000 0.000 0.292 89 T C -0.922 173.801 174.700 0.038 0.000 1.055 89 T CA -0.934 61.182 62.100 0.027 0.000 1.009 89 T CB 2.033 70.902 68.868 0.001 0.000 1.118 89 T HN -0.122 nan 8.240 nan 0.000 0.497 90 D N 1.518 121.931 120.400 0.022 0.000 2.399 90 D HA 0.334 4.974 4.640 0.000 0.000 0.241 90 D C 0.138 176.428 176.300 -0.016 0.000 1.133 90 D CA 0.320 54.333 54.000 0.022 0.000 0.890 90 D CB 0.657 41.462 40.800 0.009 0.000 1.201 90 D HN 0.303 nan 8.370 nan 0.000 0.432 91 S N 1.018 116.705 115.700 -0.022 0.000 2.601 91 S HA 0.054 4.524 4.470 0.000 0.000 0.271 91 S C 0.786 175.345 174.600 -0.069 0.000 1.305 91 S CA -0.774 57.386 58.200 -0.067 0.000 1.022 91 S CB 1.004 64.169 63.200 -0.058 0.000 0.940 91 S HN 0.335 nan 8.310 nan 0.000 0.525 92 D N 1.240 121.593 120.400 -0.078 0.000 2.149 92 D HA -0.101 4.539 4.640 0.000 0.000 0.198 92 D C 1.730 177.994 176.300 -0.060 0.000 0.990 92 D CA 0.932 54.893 54.000 -0.064 0.000 0.839 92 D CB -0.100 40.663 40.800 -0.062 0.000 0.948 92 D HN 0.331 nan 8.370 nan 0.000 0.460 93 I N 0.740 121.274 120.570 -0.061 0.000 2.361 93 I HA -0.188 3.983 4.170 0.000 0.000 0.251 93 I C 2.090 178.162 176.117 -0.075 0.000 1.133 93 I CA 0.712 61.978 61.300 -0.056 0.000 1.413 93 I CB -0.568 37.404 38.000 -0.047 0.000 1.073 93 I HN 0.061 nan 8.210 nan 0.000 0.424 94 I N 0.654 121.164 120.570 -0.101 0.000 2.480 94 I HA -0.080 4.090 4.170 0.000 0.000 0.251 94 I C 2.664 178.705 176.117 -0.126 0.000 1.124 94 I CA 1.029 62.228 61.300 -0.168 0.000 1.444 94 I CB -1.322 36.532 38.000 -0.243 0.000 1.098 94 I HN 0.068 nan 8.210 nan 0.000 0.428 95 A N 0.813 123.584 122.820 -0.083 0.000 1.930 95 A HA -0.127 4.194 4.320 0.000 0.000 0.217 95 A C 1.637 179.192 177.584 -0.049 0.000 1.175 95 A CA 0.765 52.768 52.037 -0.058 0.000 0.627 95 A CB -0.262 18.711 19.000 -0.045 0.000 0.815 95 A HN 0.292 nan 8.150 nan 0.000 0.443 98 A N 0.000 122.800 122.820 -0.033 0.000 2.254 98 A HA 0.000 4.320 4.320 0.000 0.000 0.244 98 A CA 0.000 52.026 52.037 -0.018 0.000 0.836 98 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 98 A HN 0.000 nan 8.150 nan 0.000 0.486