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 1zyq_1_B DATA FIRST_RESID 3 DATA SEQUENCE KIIHLTDDSF DTDVLKADGA ILVDFWAEWC GPCKMIAPIL DEIADEYQGK DATA SEQUENCE LTVAKLNIDQ NPGTAPKYGI RGIPTLLLFK NGEVAATKVG ALSKGQLKEF DATA SEQUENCE LDANL 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 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.558 176.600 -0.069 0.000 0.988 3 K CA 0.000 56.269 56.287 -0.030 0.000 0.838 3 K CB 0.000 32.488 32.500 -0.020 0.000 1.064 4 I N 2.965 123.469 120.570 -0.109 0.000 2.396 4 I HA 0.270 4.440 4.170 -0.000 0.000 0.292 4 I C 0.199 176.097 176.117 -0.365 0.000 0.999 4 I CA -0.717 60.449 61.300 -0.224 0.000 1.310 4 I CB 0.963 38.803 38.000 -0.265 0.000 1.404 4 I HN -0.027 nan 8.210 nan 0.000 0.496 5 I N 5.646 126.019 120.570 -0.328 0.000 2.472 5 I HA 0.167 4.337 4.170 -0.000 0.000 0.290 5 I C -0.159 175.707 176.117 -0.418 0.000 1.016 5 I CA -0.434 60.694 61.300 -0.287 0.000 1.348 5 I CB 0.472 38.373 38.000 -0.165 0.000 1.417 5 I HN 0.440 nan 8.210 nan 0.000 0.521 6 H N 7.037 126.107 119.070 -0.000 0.000 2.638 6 H HA 0.441 4.997 4.556 -0.000 0.000 0.317 6 H C -0.350 174.990 175.328 0.021 0.000 1.006 6 H CA -0.496 55.572 56.048 0.033 0.000 1.222 6 H CB 1.199 30.990 29.762 0.049 0.000 1.419 6 H HN 0.365 nan 8.280 nan 0.000 0.489 7 L N 2.096 123.378 121.223 0.100 0.000 2.469 7 L HA 0.433 4.773 4.340 -0.000 0.000 0.253 7 L C 1.046 177.975 176.870 0.099 0.000 1.143 7 L CA -0.478 54.409 54.840 0.077 0.000 0.804 7 L CB 1.042 43.146 42.059 0.075 0.000 1.214 7 L HN 0.611 nan 8.230 nan 0.000 0.476 8 T N -5.017 109.600 114.554 0.106 0.000 2.816 8 T HA 0.225 4.575 4.350 -0.000 0.000 0.299 8 T C 0.188 174.956 174.700 0.114 0.000 1.230 8 T CA -0.785 61.366 62.100 0.085 0.000 1.007 8 T CB 1.709 70.614 68.868 0.061 0.000 1.289 8 T HN 0.445 nan 8.240 nan 0.000 0.508 9 D N 0.547 120.991 120.400 0.074 0.000 2.149 9 D HA -0.101 4.539 4.640 -0.000 0.000 0.198 9 D C 1.288 177.648 176.300 0.100 0.000 0.990 9 D CA 1.364 55.405 54.000 0.069 0.000 0.839 9 D CB 0.010 40.828 40.800 0.031 0.000 0.948 9 D HN 0.601 nan 8.370 nan 0.000 0.460 10 D N -0.269 120.178 120.400 0.079 0.000 2.234 10 D HA -0.062 4.578 4.640 -0.000 0.000 0.205 10 D C 2.034 178.382 176.300 0.081 0.000 0.962 10 D CA 0.620 54.663 54.000 0.072 0.000 0.855 10 D CB 0.007 40.835 40.800 0.047 0.000 0.951 10 D HN 0.212 nan 8.370 nan 0.000 0.500 11 S N -0.449 115.303 115.700 0.087 0.000 2.528 11 S HA -0.030 4.440 4.470 -0.000 0.000 0.219 11 S C 1.835 176.467 174.600 0.054 0.000 0.985 11 S CA -0.394 57.839 58.200 0.054 0.000 0.914 11 S CB -0.471 62.748 63.200 0.032 0.000 0.776 11 S HN 0.089 nan 8.310 nan 0.000 0.526 12 F N 3.257 123.189 119.950 -0.030 0.000 2.065 12 F HA -0.184 4.343 4.527 -0.000 0.000 0.298 12 F C 2.322 178.081 175.800 -0.068 0.000 1.112 12 F CA 2.248 60.214 58.000 -0.058 0.000 1.212 12 F CB -0.466 38.521 39.000 -0.023 0.000 0.975 12 F HN 0.216 nan 8.300 nan 0.000 0.476 13 D N -0.555 119.953 120.400 0.180 0.000 2.103 13 D HA -0.243 4.397 4.640 -0.000 0.000 0.190 13 D C 2.298 178.572 176.300 -0.045 0.000 0.997 13 D CA 2.513 56.565 54.000 0.087 0.000 0.833 13 D CB -0.471 40.392 40.800 0.106 0.000 0.961 13 D HN 0.443 nan 8.370 nan 0.000 0.447 14 T N -1.996 112.535 114.554 -0.040 0.000 2.985 14 T HA -0.076 4.274 4.350 -0.000 0.000 0.266 14 T C 1.305 175.938 174.700 -0.111 0.000 1.076 14 T CA 1.271 63.336 62.100 -0.059 0.000 1.135 14 T CB -0.080 68.771 68.868 -0.029 0.000 0.890 14 T HN -0.117 nan 8.240 nan 0.000 0.480 15 D N 0.259 120.563 120.400 -0.160 0.000 2.277 15 D HA 0.127 4.767 4.640 -0.000 0.000 0.208 15 D C 1.887 177.997 176.300 -0.316 0.000 0.962 15 D CA 0.504 54.383 54.000 -0.201 0.000 0.865 15 D CB 0.304 40.990 40.800 -0.190 0.000 0.939 15 D HN 0.386 nan 8.370 nan 0.000 0.510 16 V N -0.407 119.220 119.914 -0.479 0.000 3.097 16 V HA 0.068 4.188 4.120 -0.000 0.000 0.223 16 V C 1.949 177.791 176.094 -0.420 0.000 1.199 16 V CA 0.031 61.947 62.300 -0.640 0.000 1.260 16 V CB -0.263 30.724 31.823 -1.393 0.000 1.155 16 V HN 0.046 nan 8.190 nan 0.000 0.509 17 L N 0.274 121.283 121.223 -0.357 0.000 2.549 17 L HA -0.016 4.324 4.340 -0.000 0.000 0.229 17 L C 1.283 178.127 176.870 -0.043 0.000 1.158 17 L CA 1.392 56.166 54.840 -0.110 0.000 0.842 17 L CB -0.413 41.658 42.059 0.019 0.000 0.952 17 L HN 0.355 nan 8.230 nan 0.000 0.452 18 K N -0.624 119.731 120.400 -0.076 0.000 2.644 18 K HA 0.346 4.666 4.320 -0.000 0.000 0.198 18 K C 0.037 176.608 176.600 -0.048 0.000 1.113 18 K CA -0.238 56.026 56.287 -0.038 0.000 1.073 18 K CB 1.271 33.755 32.500 -0.026 0.000 0.811 18 K HN 0.076 nan 8.250 nan 0.000 0.508 19 A N 1.771 124.549 122.820 -0.070 0.000 2.264 19 A HA 0.371 4.691 4.320 -0.000 0.000 0.304 19 A C -0.628 176.936 177.584 -0.033 0.000 1.100 19 A CA -0.545 51.455 52.037 -0.063 0.000 0.839 19 A CB 0.418 19.361 19.000 -0.096 0.000 1.121 19 A HN 0.328 nan 8.150 nan 0.000 0.496 20 D N -0.679 119.706 120.400 -0.025 0.000 2.175 20 D HA 0.550 5.190 4.640 -0.000 0.000 0.248 20 D C 0.553 176.849 176.300 -0.007 0.000 1.047 20 D CA 0.432 54.425 54.000 -0.011 0.000 0.883 20 D CB 1.147 41.941 40.800 -0.009 0.000 1.180 20 D HN 1.435 nan 8.370 nan 0.000 0.438 21 G N 0.818 109.620 108.800 0.003 0.000 2.584 21 G HA2 0.288 4.248 3.960 -0.000 0.000 0.229 21 G HA3 0.288 4.248 3.960 -0.000 0.000 0.229 21 G C -0.206 174.703 174.900 0.016 0.000 1.320 21 G CA -0.297 44.807 45.100 0.007 0.000 0.891 21 G HN 1.279 nan 8.290 nan 0.000 0.573 22 A N -0.462 122.368 122.820 0.016 0.000 2.304 22 A HA 0.733 5.053 4.320 -0.000 0.000 0.301 22 A C -0.016 177.580 177.584 0.020 0.000 1.132 22 A CA -0.246 51.806 52.037 0.025 0.000 0.819 22 A CB 0.541 19.549 19.000 0.013 0.000 1.094 22 A HN 1.212 nan 8.150 nan 0.000 0.492 23 I N 2.612 123.210 120.570 0.048 0.000 2.512 23 I HA 0.233 4.403 4.170 -0.000 0.000 0.287 23 I C -1.049 175.114 176.117 0.077 0.000 1.069 23 I CA -0.468 60.846 61.300 0.023 0.000 1.056 23 I CB 1.424 39.401 38.000 -0.038 0.000 1.229 23 I HN 0.562 nan 8.210 nan 0.000 0.429 24 L N 8.375 129.616 121.223 0.030 0.000 2.259 24 L HA 0.478 4.818 4.340 -0.000 0.000 0.288 24 L C -0.546 176.346 176.870 0.037 0.000 1.051 24 L CA -0.203 54.672 54.840 0.058 0.000 0.824 24 L CB 1.111 43.178 42.059 0.014 0.000 1.206 24 L HN 0.296 nan 8.230 nan 0.000 0.429 25 V N 4.181 124.159 119.914 0.106 0.000 2.439 25 V HA 0.354 4.474 4.120 -0.000 0.000 0.282 25 V C -0.411 175.696 176.094 0.022 0.000 1.039 25 V CA -0.575 61.736 62.300 0.018 0.000 0.913 25 V CB 1.553 33.415 31.823 0.064 0.000 0.983 25 V HN 0.750 nan 8.190 nan 0.000 0.460 26 D N 3.612 123.980 120.400 -0.053 0.000 2.425 26 D HA 0.397 5.037 4.640 -0.000 0.000 0.240 26 D C -0.978 175.360 176.300 0.063 0.000 1.080 26 D CA -0.364 53.668 54.000 0.053 0.000 0.836 26 D CB 0.798 41.619 40.800 0.035 0.000 1.125 26 D HN 0.249 nan 8.370 nan 0.000 0.525 27 F N 5.241 125.290 119.950 0.165 0.000 2.390 27 F HA 0.400 4.927 4.527 -0.000 0.000 0.361 27 F C 0.197 176.081 175.800 0.140 0.000 1.124 27 F CA -0.562 57.507 58.000 0.115 0.000 1.149 27 F CB 0.477 39.501 39.000 0.040 0.000 1.160 27 F HN 0.310 nan 8.300 nan 0.000 0.501 28 W N 2.179 123.491 121.300 0.020 0.000 3.055 28 W HA 0.921 5.581 4.660 -0.000 0.000 0.340 28 W C -1.830 174.571 176.519 -0.197 0.000 1.180 28 W CA -1.961 55.329 57.345 -0.092 0.000 1.077 28 W CB 1.344 30.747 29.460 -0.095 0.000 1.479 28 W HN 0.595 nan 8.180 nan 0.000 0.593 29 A N 0.497 123.144 122.820 -0.289 0.000 2.574 29 A HA 0.400 4.720 4.320 -0.000 0.000 0.297 29 A C 0.252 177.602 177.584 -0.391 0.000 1.062 29 A CA -0.153 51.419 52.037 -0.775 0.000 0.686 29 A CB 1.904 20.069 19.000 -1.391 0.000 1.285 29 A HN 0.710 nan 8.150 nan 0.000 0.403 30 E N 1.134 121.141 120.200 -0.321 0.000 2.160 30 E HA -0.144 4.206 4.350 -0.000 0.000 0.195 30 E C 1.284 177.921 176.600 0.062 0.000 0.991 30 E CA 2.575 59.018 56.400 0.071 0.000 0.810 30 E CB -0.033 29.739 29.700 0.120 0.000 0.742 30 E HN 0.780 nan 8.360 nan 0.000 0.466 31 W N -0.613 120.742 121.300 0.092 0.000 3.180 31 W HA 0.251 4.911 4.660 -0.000 0.000 0.254 31 W C 0.066 176.628 176.519 0.071 0.000 1.318 31 W CA -0.454 56.931 57.345 0.067 0.000 1.608 31 W CB -1.452 28.030 29.460 0.036 0.000 1.124 31 W HN 0.073 nan 8.180 nan 0.000 0.694 32 C N 2.834 122.156 119.300 0.036 0.000 2.307 32 C HA 0.654 5.114 4.460 -0.000 0.000 0.340 32 C C 2.056 177.089 174.990 0.073 0.000 1.275 32 C CA 0.411 59.471 59.018 0.071 0.000 1.811 32 C CB 0.606 28.282 27.740 -0.107 0.000 2.372 32 C HN 0.450 nan 8.230 nan 0.000 0.531 33 G N 5.803 114.659 108.800 0.092 0.000 2.421 33 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.216 33 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.216 33 G C -0.744 174.177 174.900 0.035 0.000 1.171 33 G CA 1.004 46.141 45.100 0.062 0.000 0.775 33 G HN 0.665 nan 8.290 nan 0.000 0.543 34 P HA -0.024 nan 4.420 nan 0.000 0.218 34 P C 1.841 179.142 177.300 0.002 0.000 1.148 34 P CA 0.828 63.937 63.100 0.014 0.000 0.822 34 P CB -0.062 31.649 31.700 0.018 0.000 0.784 35 C N -0.592 118.715 119.300 0.011 0.000 2.446 35 C HA -0.081 4.379 4.460 -0.000 0.000 0.277 35 C C 2.607 177.573 174.990 -0.040 0.000 1.275 35 C CA 0.721 59.745 59.018 0.010 0.000 1.727 35 C CB -1.308 26.484 27.740 0.085 0.000 2.010 35 C HN 0.282 nan 8.230 nan 0.000 0.486 36 K N 0.235 120.625 120.400 -0.017 0.000 2.147 36 K HA -0.103 4.217 4.320 -0.000 0.000 0.205 36 K C 2.023 178.591 176.600 -0.052 0.000 1.049 36 K CA 1.366 57.629 56.287 -0.040 0.000 0.936 36 K CB -0.177 32.324 32.500 0.002 0.000 0.722 36 K HN 0.459 nan 8.250 nan 0.000 0.446 37 M N 0.266 119.846 119.600 -0.033 0.000 2.132 37 M HA -0.110 4.370 4.480 -0.000 0.000 0.263 37 M C 2.221 178.490 176.300 -0.051 0.000 1.065 37 M CA 1.306 56.586 55.300 -0.033 0.000 1.122 37 M CB -0.051 32.538 32.600 -0.019 0.000 1.365 37 M HN 0.213 nan 8.290 nan 0.000 0.411 38 I N -0.028 120.505 120.570 -0.062 0.000 2.876 38 I HA -0.123 4.047 4.170 -0.000 0.000 0.264 38 I C 2.348 178.399 176.117 -0.109 0.000 1.204 38 I CA 0.420 61.675 61.300 -0.075 0.000 1.485 38 I CB -0.057 37.903 38.000 -0.068 0.000 1.103 38 I HN 0.190 nan 8.210 nan 0.000 0.446 39 A N 2.069 124.799 122.820 -0.152 0.000 1.873 39 A HA -0.179 4.141 4.320 -0.000 0.000 0.218 39 A C -0.103 177.394 177.584 -0.144 0.000 1.193 39 A CA 1.982 53.895 52.037 -0.208 0.000 0.629 39 A CB -2.086 16.750 19.000 -0.273 0.000 0.826 39 A HN 0.320 nan 8.150 nan 0.000 0.447 40 P HA -0.191 nan 4.420 nan 0.000 0.215 40 P C 1.391 178.653 177.300 -0.062 0.000 1.163 40 P CA 1.357 64.414 63.100 -0.073 0.000 0.894 40 P CB -0.152 31.515 31.700 -0.054 0.000 0.791 41 I N -1.171 119.364 120.570 -0.059 0.000 2.118 41 I HA -0.233 3.937 4.170 -0.000 0.000 0.241 41 I C 2.416 178.499 176.117 -0.056 0.000 1.070 41 I CA 1.731 63.002 61.300 -0.047 0.000 1.327 41 I CB -1.844 36.128 38.000 -0.046 0.000 1.034 41 I HN -0.014 nan 8.210 nan 0.000 0.405 42 L N 0.355 121.530 121.223 -0.081 0.000 2.129 42 L HA -0.268 4.072 4.340 -0.000 0.000 0.212 42 L C 2.286 179.109 176.870 -0.078 0.000 1.087 42 L CA 1.354 56.139 54.840 -0.092 0.000 0.757 42 L CB -0.740 41.245 42.059 -0.124 0.000 0.896 42 L HN 0.298 nan 8.230 nan 0.000 0.434 43 D N 0.083 120.439 120.400 -0.075 0.000 2.123 43 D HA -0.187 4.453 4.640 -0.000 0.000 0.196 43 D C 2.069 178.353 176.300 -0.027 0.000 0.992 43 D CA 1.382 55.349 54.000 -0.055 0.000 0.833 43 D CB -0.023 40.746 40.800 -0.052 0.000 0.954 43 D HN 0.511 nan 8.370 nan 0.000 0.455 44 E N 0.132 120.323 120.200 -0.016 0.000 2.112 44 E HA -0.053 4.297 4.350 -0.000 0.000 0.190 44 E C 2.099 178.726 176.600 0.045 0.000 0.979 44 E CA 0.143 56.550 56.400 0.012 0.000 0.814 44 E CB 0.221 29.929 29.700 0.014 0.000 0.762 44 E HN 0.209 nan 8.360 nan 0.000 0.460 45 I N 1.356 121.938 120.570 0.020 0.000 2.567 45 I HA -0.176 3.994 4.170 -0.000 0.000 0.257 45 I C 2.278 178.433 176.117 0.063 0.000 1.184 45 I CA 0.832 62.145 61.300 0.022 0.000 1.451 45 I CB -1.202 36.728 38.000 -0.118 0.000 1.089 45 I HN 0.025 nan 8.210 nan 0.000 0.441 46 A N 0.683 123.517 122.820 0.023 0.000 1.874 46 A HA -0.135 4.185 4.320 -0.000 0.000 0.214 46 A C 1.990 179.607 177.584 0.055 0.000 1.189 46 A CA 1.256 53.307 52.037 0.022 0.000 0.615 46 A CB -0.388 18.598 19.000 -0.024 0.000 0.830 46 A HN 0.332 nan 8.150 nan 0.000 0.443 47 D N 0.101 120.529 120.400 0.045 0.000 2.097 47 D HA -0.154 4.486 4.640 -0.000 0.000 0.195 47 D C 1.840 178.171 176.300 0.051 0.000 0.989 47 D CA 1.577 55.598 54.000 0.036 0.000 0.827 47 D CB -0.371 40.442 40.800 0.022 0.000 0.966 47 D HN 0.645 nan 8.370 nan 0.000 0.456 48 E N -0.078 120.179 120.200 0.095 0.000 2.028 48 E HA -0.150 4.200 4.350 -0.000 0.000 0.191 48 E C 1.338 177.941 176.600 0.005 0.000 0.988 48 E CA 0.778 57.215 56.400 0.063 0.000 0.799 48 E CB -0.137 29.638 29.700 0.125 0.000 0.755 48 E HN 0.348 nan 8.360 nan 0.000 0.447 49 Y N 1.362 121.652 120.300 -0.016 0.000 2.470 49 Y HA 0.026 4.576 4.550 -0.000 0.000 0.302 49 Y C 1.980 177.868 175.900 -0.021 0.000 1.194 49 Y CA 0.036 58.126 58.100 -0.017 0.000 1.271 49 Y CB -0.406 38.045 38.460 -0.016 0.000 1.092 49 Y HN 0.101 nan 8.280 nan 0.000 0.513 50 Q N 0.297 120.149 119.800 0.086 0.000 2.325 50 Q HA -0.199 4.141 4.340 -0.000 0.000 0.211 50 Q C 2.134 178.147 176.000 0.021 0.000 0.988 50 Q CA 1.741 57.568 55.803 0.040 0.000 0.887 50 Q CB -0.204 28.543 28.738 0.016 0.000 0.915 50 Q HN 0.644 nan 8.270 nan 0.000 0.440 51 G N 0.946 109.750 108.800 0.007 0.000 2.447 51 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.211 51 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.211 51 G C 0.805 175.710 174.900 0.009 0.000 1.184 51 G CA 0.531 45.627 45.100 -0.006 0.000 0.813 51 G HN 0.434 nan 8.290 nan 0.000 0.540 52 K N -0.757 119.661 120.400 0.030 0.000 2.861 52 K HA 0.617 4.936 4.320 -0.000 0.000 0.210 52 K C -0.832 175.819 176.600 0.085 0.000 1.112 52 K CA -0.485 55.830 56.287 0.045 0.000 1.076 52 K CB 0.478 32.997 32.500 0.032 0.000 0.853 52 K HN 0.213 nan 8.250 nan 0.000 0.463 53 L N -0.223 121.050 121.223 0.084 0.000 2.731 53 L HA 0.302 4.642 4.340 -0.000 0.000 0.256 53 L C -1.965 174.923 176.870 0.030 0.000 0.947 53 L CA 0.054 54.934 54.840 0.066 0.000 0.914 53 L CB 2.439 44.558 42.059 0.099 0.000 1.470 53 L HN 0.152 nan 8.230 nan 0.000 0.421 54 T N 3.126 117.678 114.554 -0.004 0.000 2.791 54 T HA 0.608 4.958 4.350 -0.000 0.000 0.288 54 T C -0.795 173.873 174.700 -0.052 0.000 0.999 54 T CA -0.390 61.691 62.100 -0.032 0.000 0.952 54 T CB 1.306 70.145 68.868 -0.049 0.000 0.938 54 T HN 0.362 nan 8.240 nan 0.000 0.444 55 V N 3.046 122.920 119.914 -0.066 0.000 2.406 55 V HA 0.739 4.859 4.120 -0.000 0.000 0.272 55 V C 0.336 176.355 176.094 -0.124 0.000 1.043 55 V CA -0.649 61.599 62.300 -0.087 0.000 0.915 55 V CB 0.633 32.400 31.823 -0.093 0.000 0.988 55 V HN 1.048 nan 8.190 nan 0.000 0.466 56 A N 5.726 128.472 122.820 -0.124 0.000 2.393 56 A HA 0.810 5.130 4.320 -0.000 0.000 0.306 56 A C -0.489 177.020 177.584 -0.125 0.000 1.050 56 A CA -0.883 51.060 52.037 -0.156 0.000 0.724 56 A CB 1.467 20.363 19.000 -0.173 0.000 1.248 56 A HN 0.738 nan 8.150 nan 0.000 0.424 57 K N 0.789 121.131 120.400 -0.097 0.000 2.259 57 K HA 0.687 5.007 4.320 -0.000 0.000 0.249 57 K C -1.766 174.904 176.600 0.116 0.000 0.942 57 K CA -0.779 55.541 56.287 0.055 0.000 0.816 57 K CB 2.444 35.030 32.500 0.143 0.000 1.155 57 K HN 0.484 nan 8.250 nan 0.000 0.428 58 L N 2.177 123.446 121.223 0.076 0.000 2.409 58 L HA 0.328 4.668 4.340 -0.000 0.000 0.272 58 L C -1.085 175.666 176.870 -0.198 0.000 0.980 58 L CA -0.463 54.347 54.840 -0.051 0.000 0.826 58 L CB 1.676 43.592 42.059 -0.239 0.000 1.268 58 L HN 0.530 nan 8.230 nan 0.000 0.407 59 N N 5.237 123.751 118.700 -0.310 0.000 2.415 59 N HA 0.141 4.881 4.740 -0.000 0.000 0.246 59 N C 1.279 176.559 175.510 -0.383 0.000 1.078 59 N CA -0.250 52.354 53.050 -0.744 0.000 0.942 59 N CB 0.738 38.819 38.487 -0.677 0.000 1.140 59 N HN 0.812 nan 8.380 nan 0.000 0.501 60 I N 0.015 120.393 120.570 -0.319 0.000 2.530 60 I HA -0.165 4.005 4.170 -0.000 0.000 0.257 60 I C 0.632 176.710 176.117 -0.065 0.000 1.179 60 I CA 1.103 62.345 61.300 -0.097 0.000 1.440 60 I CB 0.022 38.013 38.000 -0.015 0.000 1.087 60 I HN 0.202 nan 8.210 nan 0.000 0.440 61 D N 1.332 121.664 120.400 -0.113 0.000 2.137 61 D HA -0.109 4.531 4.640 -0.000 0.000 0.202 61 D C 2.297 178.577 176.300 -0.033 0.000 0.970 61 D CA 1.204 55.195 54.000 -0.015 0.000 0.837 61 D CB -0.194 40.622 40.800 0.027 0.000 0.981 61 D HN 0.590 nan 8.370 nan 0.000 0.475 62 Q N 0.097 119.849 119.800 -0.080 0.000 2.378 62 Q HA 0.057 4.397 4.340 -0.000 0.000 0.205 62 Q C 0.002 175.985 176.000 -0.028 0.000 0.954 62 Q CA 0.580 56.354 55.803 -0.049 0.000 0.901 62 Q CB 0.329 29.031 28.738 -0.060 0.000 0.981 62 Q HN 0.159 nan 8.270 nan 0.000 0.483 63 N N 0.974 119.655 118.700 -0.033 0.000 2.750 63 N HA 0.128 4.868 4.740 -0.000 0.000 0.253 63 N C -2.322 173.190 175.510 0.002 0.000 1.408 63 N CA -0.861 52.184 53.050 -0.008 0.000 0.780 63 N CB 1.418 39.904 38.487 -0.001 0.000 1.191 63 N HN 0.058 nan 8.380 nan 0.000 0.511 64 P HA -0.030 nan 4.420 nan 0.000 0.230 64 P C 1.233 178.537 177.300 0.008 0.000 1.158 64 P CA 0.701 63.808 63.100 0.012 0.000 0.769 64 P CB 0.412 32.119 31.700 0.011 0.000 0.807 65 G N -0.047 108.754 108.800 0.001 0.000 2.453 65 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.215 65 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.215 65 G C 1.377 176.263 174.900 -0.024 0.000 1.147 65 G CA 0.802 45.896 45.100 -0.010 0.000 0.802 65 G HN 0.191 nan 8.290 nan 0.000 0.535 66 T N 1.919 116.452 114.554 -0.036 0.000 2.732 66 T HA 0.087 4.437 4.350 -0.000 0.000 0.261 66 T C 2.860 177.604 174.700 0.072 0.000 1.040 66 T CA 1.337 63.389 62.100 -0.080 0.000 1.145 66 T CB -0.511 68.164 68.868 -0.323 0.000 0.866 66 T HN 0.302 nan 8.240 nan 0.000 0.427 67 A N 2.531 125.417 122.820 0.111 0.000 1.903 67 A HA -0.088 4.232 4.320 -0.000 0.000 0.219 67 A C 0.213 177.767 177.584 -0.050 0.000 1.191 67 A CA 1.640 53.645 52.037 -0.053 0.000 0.638 67 A CB -1.773 17.193 19.000 -0.057 0.000 0.823 67 A HN 0.379 nan 8.150 nan 0.000 0.451 68 P HA -0.192 nan 4.420 nan 0.000 0.215 68 P C 0.955 178.209 177.300 -0.077 0.000 1.157 68 P CA 1.697 64.770 63.100 -0.045 0.000 0.874 68 P CB -0.140 31.539 31.700 -0.034 0.000 0.790 69 K N -2.223 118.112 120.400 -0.109 0.000 2.520 69 K HA -0.133 4.187 4.320 -0.000 0.000 0.197 69 K C 1.021 177.358 176.600 -0.438 0.000 1.043 69 K CA 1.108 57.243 56.287 -0.254 0.000 0.944 69 K CB -0.388 31.924 32.500 -0.313 0.000 0.770 69 K HN 0.336 nan 8.250 nan 0.000 0.480 70 Y N -0.601 119.637 120.300 -0.103 0.000 2.481 70 Y HA 0.191 4.741 4.550 -0.000 0.000 0.247 70 Y C 1.264 177.087 175.900 -0.128 0.000 1.151 70 Y CA 0.051 58.087 58.100 -0.107 0.000 1.238 70 Y CB 1.245 39.602 38.460 -0.171 0.000 1.179 70 Y HN 0.156 nan 8.280 nan 0.000 0.524 71 G N 0.937 109.719 108.800 -0.030 0.000 2.160 71 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.244 71 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.244 71 G C -0.032 174.836 174.900 -0.054 0.000 1.022 71 G CA -0.210 44.868 45.100 -0.038 0.000 0.741 71 G HN 0.126 nan 8.290 nan 0.000 0.508 72 I N 0.109 120.618 120.570 -0.102 0.000 2.919 72 I HA 0.020 4.190 4.170 -0.000 0.000 0.299 72 I C 1.517 177.601 176.117 -0.055 0.000 1.221 72 I CA 0.852 62.073 61.300 -0.131 0.000 1.424 72 I CB 0.686 38.565 38.000 -0.202 0.000 1.358 72 I HN 0.217 nan 8.210 nan 0.000 0.551 73 R N 3.891 124.370 120.500 -0.035 0.000 2.435 73 R HA 0.292 4.632 4.340 -0.000 0.000 0.221 73 R C 0.382 176.689 176.300 0.012 0.000 0.885 73 R CA 0.263 56.358 56.100 -0.007 0.000 1.018 73 R CB 1.263 31.558 30.300 -0.009 0.000 1.259 73 R HN 0.773 nan 8.270 nan 0.000 0.597 74 G N 0.764 109.568 108.800 0.007 0.000 2.692 74 G HA2 0.588 4.548 3.960 -0.000 0.000 0.291 74 G HA3 0.588 4.548 3.960 -0.000 0.000 0.291 74 G C -1.114 173.801 174.900 0.024 0.000 1.423 74 G CA -0.588 44.527 45.100 0.026 0.000 0.843 74 G HN 0.085 nan 8.290 nan 0.000 0.486 75 I N -1.678 118.913 120.570 0.034 0.000 2.894 75 I HA 0.705 4.875 4.170 -0.000 0.000 0.302 75 I C -2.663 173.471 176.117 0.029 0.000 1.188 75 I CA -2.815 58.505 61.300 0.034 0.000 1.014 75 I CB 2.823 40.824 38.000 0.001 0.000 1.242 75 I HN 0.310 nan 8.210 nan 0.000 0.430 76 P HA 0.196 nan 4.420 nan 0.000 0.276 76 P C -0.645 176.701 177.300 0.076 0.000 1.230 76 P CA 0.164 63.313 63.100 0.081 0.000 0.776 76 P CB 1.140 32.881 31.700 0.067 0.000 0.888 77 T N 3.853 118.495 114.554 0.146 0.000 2.794 77 T HA 0.448 4.797 4.350 -0.000 0.000 0.280 77 T C 0.078 174.902 174.700 0.206 0.000 0.987 77 T CA -0.470 61.708 62.100 0.130 0.000 0.993 77 T CB 0.582 69.507 68.868 0.096 0.000 0.939 77 T HN 0.234 nan 8.240 nan 0.000 0.449 78 L N 4.227 125.513 121.223 0.105 0.000 2.301 78 L HA 0.435 4.775 4.340 -0.000 0.000 0.278 78 L C -1.003 175.956 176.870 0.149 0.000 1.022 78 L CA -0.922 53.989 54.840 0.119 0.000 0.854 78 L CB 0.794 42.861 42.059 0.014 0.000 1.226 78 L HN 0.302 nan 8.230 nan 0.000 0.429 79 L N 4.144 125.505 121.223 0.230 0.000 2.275 79 L HA 0.409 4.749 4.340 -0.000 0.000 0.288 79 L C -0.175 176.779 176.870 0.140 0.000 1.046 79 L CA 0.063 54.983 54.840 0.134 0.000 0.805 79 L CB 1.593 43.754 42.059 0.169 0.000 1.193 79 L HN 0.467 nan 8.230 nan 0.000 0.426 80 L N 4.359 125.603 121.223 0.035 0.000 2.264 80 L HA 0.477 4.817 4.340 -0.000 0.000 0.287 80 L C -1.052 175.782 176.870 -0.061 0.000 1.039 80 L CA -0.290 54.584 54.840 0.055 0.000 0.829 80 L CB 0.239 42.318 42.059 0.034 0.000 1.211 80 L HN 0.360 nan 8.230 nan 0.000 0.427 81 F N 4.289 124.252 119.950 0.022 0.000 2.399 81 F HA 0.524 5.051 4.527 -0.000 0.000 0.334 81 F C 0.106 175.905 175.800 -0.002 0.000 1.097 81 F CA -0.426 57.586 58.000 0.020 0.000 1.076 81 F CB 1.509 40.510 39.000 0.001 0.000 1.162 81 F HN 0.280 nan 8.300 nan 0.000 0.495 82 K N 2.038 122.552 120.400 0.191 0.000 2.535 82 K HA 0.370 4.689 4.320 -0.000 0.000 0.250 82 K C -0.967 175.700 176.600 0.112 0.000 0.948 82 K CA -0.803 55.547 56.287 0.106 0.000 0.796 82 K CB 0.797 33.325 32.500 0.047 0.000 1.216 82 K HN 0.496 nan 8.250 nan 0.000 0.432 83 N N 3.363 122.113 118.700 0.085 0.000 2.688 83 N HA -0.183 4.557 4.740 -0.000 0.000 0.258 83 N C 0.399 175.977 175.510 0.113 0.000 1.016 83 N CA 1.693 54.788 53.050 0.074 0.000 0.747 83 N CB -1.017 37.503 38.487 0.055 0.000 0.895 83 N HN 1.032 nan 8.380 nan 0.000 0.543 84 G N -0.747 108.137 108.800 0.141 0.000 2.269 84 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.277 84 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.277 84 G C -0.290 174.808 174.900 0.330 0.000 1.008 84 G CA 1.013 46.231 45.100 0.198 0.000 0.774 84 G HN 0.617 nan 8.290 nan 0.000 0.511 85 E N -0.954 119.449 120.200 0.340 0.000 2.292 85 E HA 0.411 4.761 4.350 -0.000 0.000 0.272 85 E C -0.266 176.386 176.600 0.087 0.000 0.881 85 E CA -1.070 55.479 56.400 0.249 0.000 0.754 85 E CB 2.565 32.342 29.700 0.128 0.000 1.201 85 E HN 0.024 nan 8.360 nan 0.000 0.425 86 V N 2.511 122.349 119.914 -0.128 0.000 2.450 86 V HA -0.004 4.116 4.120 -0.000 0.000 0.281 86 V C 0.970 176.957 176.094 -0.179 0.000 1.019 86 V CA 0.874 62.903 62.300 -0.452 0.000 1.062 86 V CB 0.559 32.165 31.823 -0.362 0.000 0.979 86 V HN 0.904 nan 8.190 nan 0.000 0.477 87 A N 4.537 127.263 122.820 -0.157 0.000 1.956 87 A HA 0.711 5.031 4.320 -0.000 0.000 0.212 87 A C 1.061 178.612 177.584 -0.054 0.000 1.188 87 A CA 0.981 52.974 52.037 -0.073 0.000 0.675 87 A CB 0.160 19.127 19.000 -0.055 0.000 0.845 87 A HN 1.051 nan 8.150 nan 0.000 0.455 88 A N -2.170 120.626 122.820 -0.041 0.000 2.524 88 A HA 0.775 5.095 4.320 -0.000 0.000 0.289 88 A C -0.386 177.285 177.584 0.144 0.000 1.248 88 A CA 0.123 52.204 52.037 0.073 0.000 0.712 88 A CB 0.866 19.888 19.000 0.036 0.000 1.312 88 A HN 1.009 nan 8.150 nan 0.000 0.441 89 T N -0.708 114.014 114.554 0.279 0.000 3.401 89 T HA 0.520 4.870 4.350 -0.000 0.000 0.405 89 T C -1.968 172.725 174.700 -0.010 0.000 1.688 89 T CA -0.377 61.801 62.100 0.130 0.000 1.143 89 T CB 0.948 69.837 68.868 0.035 0.000 1.526 89 T HN 1.076 nan 8.240 nan 0.000 0.472 90 K N 2.659 122.952 120.400 -0.180 0.000 2.523 90 K HA 0.783 5.103 4.320 -0.000 0.000 0.257 90 K C -1.747 174.741 176.600 -0.187 0.000 0.932 90 K CA -0.606 55.506 56.287 -0.292 0.000 0.812 90 K CB 2.281 34.351 32.500 -0.717 0.000 1.326 90 K HN 0.532 nan 8.250 nan 0.000 0.433 91 V N 2.786 122.623 119.914 -0.127 0.000 2.448 91 V HA 0.956 5.076 4.120 -0.000 0.000 0.295 91 V C 0.205 176.258 176.094 -0.067 0.000 1.025 91 V CA 0.158 62.414 62.300 -0.073 0.000 0.859 91 V CB 0.882 32.682 31.823 -0.039 0.000 0.988 91 V HN 0.965 nan 8.190 nan 0.000 0.431 92 G N 3.506 112.276 108.800 -0.051 0.000 2.355 92 G HA2 0.426 4.386 3.960 -0.000 0.000 0.619 92 G HA3 0.426 4.386 3.960 -0.000 0.000 0.619 92 G C -0.424 174.447 174.900 -0.048 0.000 1.337 92 G CA -0.339 44.737 45.100 -0.041 0.000 0.993 92 G HN 1.404 nan 8.290 nan 0.000 0.599 93 A N 0.830 123.629 122.820 -0.035 0.000 2.906 93 A HA 0.589 4.909 4.320 -0.000 0.000 0.289 93 A C 1.042 178.599 177.584 -0.045 0.000 1.675 93 A CA -0.084 51.931 52.037 -0.037 0.000 1.372 93 A CB -0.800 18.185 19.000 -0.024 0.000 1.091 93 A HN 0.883 nan 8.150 nan 0.000 0.579 94 L N 1.614 122.800 121.223 -0.063 0.000 2.483 94 L HA 0.144 4.484 4.340 -0.000 0.000 0.275 94 L C 1.344 178.191 176.870 -0.040 0.000 1.220 94 L CA -0.107 54.697 54.840 -0.061 0.000 0.833 94 L CB 0.528 42.535 42.059 -0.087 0.000 1.102 94 L HN 0.767 nan 8.230 nan 0.000 0.490 95 S N 0.783 116.468 115.700 -0.026 0.000 2.617 95 S HA 0.108 4.578 4.470 -0.000 0.000 0.269 95 S C 0.781 175.375 174.600 -0.010 0.000 1.292 95 S CA -0.643 57.547 58.200 -0.015 0.000 1.010 95 S CB 1.648 64.844 63.200 -0.007 0.000 0.944 95 S HN 0.646 nan 8.310 nan 0.000 0.536 96 K N 1.990 122.387 120.400 -0.006 0.000 2.074 96 K HA -0.049 4.271 4.320 -0.000 0.000 0.209 96 K C 1.931 178.542 176.600 0.019 0.000 1.048 96 K CA 2.162 58.451 56.287 0.003 0.000 0.926 96 K CB -1.261 31.243 32.500 0.007 0.000 0.713 96 K HN 0.811 nan 8.250 nan 0.000 0.444 97 G N -0.368 108.443 108.800 0.019 0.000 2.484 97 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.218 97 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.218 97 G C 1.199 176.119 174.900 0.034 0.000 1.130 97 G CA 0.506 45.623 45.100 0.028 0.000 0.784 97 G HN 0.486 nan 8.290 nan 0.000 0.543 98 Q N -0.622 119.193 119.800 0.024 0.000 2.204 98 Q HA 0.291 4.631 4.340 -0.000 0.000 0.198 98 Q C 2.387 178.420 176.000 0.055 0.000 0.946 98 Q CA -0.061 55.760 55.803 0.030 0.000 0.859 98 Q CB -0.069 28.671 28.738 0.003 0.000 0.946 98 Q HN 0.347 nan 8.270 nan 0.000 0.474 99 L N 1.385 122.629 121.223 0.036 0.000 1.955 99 L HA -0.256 4.084 4.340 -0.000 0.000 0.213 99 L C 2.541 179.466 176.870 0.091 0.000 1.072 99 L CA 1.605 56.481 54.840 0.060 0.000 0.755 99 L CB -0.341 41.717 42.059 -0.003 0.000 0.888 99 L HN 0.209 nan 8.230 nan 0.000 0.432 100 K N -0.137 120.297 120.400 0.057 0.000 2.163 100 K HA -0.289 4.031 4.320 -0.000 0.000 0.210 100 K C 1.745 178.424 176.600 0.132 0.000 1.048 100 K CA 2.291 58.647 56.287 0.115 0.000 0.928 100 K CB -0.054 32.542 32.500 0.160 0.000 0.716 100 K HN 0.495 nan 8.250 nan 0.000 0.459 101 E N -0.337 119.932 120.200 0.115 0.000 2.015 101 E HA -0.205 4.145 4.350 -0.000 0.000 0.191 101 E C 1.916 178.590 176.600 0.123 0.000 0.991 101 E CA 1.297 57.762 56.400 0.108 0.000 0.802 101 E CB -0.392 29.366 29.700 0.097 0.000 0.759 101 E HN 0.313 nan 8.360 nan 0.000 0.447 102 F N 2.153 122.100 119.950 -0.005 0.000 2.111 102 F HA -0.273 4.254 4.527 -0.000 0.000 0.300 102 F C 1.910 177.699 175.800 -0.019 0.000 1.088 102 F CA 1.503 59.493 58.000 -0.016 0.000 1.243 102 F CB -0.271 38.710 39.000 -0.031 0.000 0.996 102 F HN -0.077 nan 8.300 nan 0.000 0.483 103 L N -0.300 120.873 121.223 -0.085 0.000 1.973 103 L HA -0.222 4.118 4.340 -0.000 0.000 0.208 103 L C 2.349 179.175 176.870 -0.073 0.000 1.073 103 L CA 1.620 56.349 54.840 -0.184 0.000 0.746 103 L CB -1.044 40.886 42.059 -0.215 0.000 0.891 103 L HN 0.018 nan 8.230 nan 0.000 0.433 104 D N 0.715 121.156 120.400 0.068 0.000 2.157 104 D HA -0.236 4.404 4.640 -0.000 0.000 0.191 104 D C 1.879 178.177 176.300 -0.004 0.000 1.004 104 D CA 1.798 55.842 54.000 0.074 0.000 0.854 104 D CB -0.229 40.625 40.800 0.091 0.000 0.936 104 D HN 0.360 nan 8.370 nan 0.000 0.446 105 A N -0.338 122.463 122.820 -0.033 0.000 2.261 105 A HA -0.019 4.301 4.320 -0.000 0.000 0.208 105 A C 1.395 178.911 177.584 -0.112 0.000 1.223 105 A CA 0.501 52.507 52.037 -0.051 0.000 0.833 105 A CB -0.109 18.878 19.000 -0.021 0.000 0.830 105 A HN 0.128 nan 8.150 nan 0.000 0.483 106 N N -1.579 117.023 118.700 -0.163 0.000 2.067 106 N HA 0.175 4.915 4.740 -0.000 0.000 0.227 106 N C -0.561 174.871 175.510 -0.130 0.000 1.348 106 N CA 0.019 52.949 53.050 -0.201 0.000 0.879 106 N CB 0.529 38.770 38.487 -0.410 0.000 1.109 106 N HN 0.241 nan 8.380 nan 0.000 0.501 107 L N 0.000 121.175 121.223 -0.080 0.000 2.949 107 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 107 L CA 0.000 54.820 54.840 -0.033 0.000 0.813 107 L CB 0.000 42.069 42.059 0.017 0.000 0.961 107 L HN 0.000 nan 8.230 nan 0.000 0.502