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 1lqm_1_D DATA FIRST_RESID 2 DATA SEQUENCE TNLSDIIEKE TGKQLVIQES ILMLPEEVEE VIGNKPESDI LVHTAYDEST DATA SEQUENCE DENVMLLTSD APEYKPWALV IQDSNGENKI KML 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.636 174.700 -0.107 0.000 1.109 2 T CA 0.000 62.035 62.100 -0.108 0.000 1.349 2 T CB 0.000 68.784 68.868 -0.140 0.000 0.612 3 N N 1.319 119.947 118.700 -0.120 0.000 2.383 3 N HA 0.292 5.032 4.740 -0.000 0.000 0.192 3 N C 1.374 176.826 175.510 -0.098 0.000 1.141 3 N CA 0.087 53.086 53.050 -0.086 0.000 0.851 3 N CB 0.145 38.598 38.487 -0.056 0.000 0.976 3 N HN 0.327 nan 8.380 nan 0.000 0.465 4 L N 0.973 122.105 121.223 -0.151 0.000 1.994 4 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 4 L C 2.395 179.201 176.870 -0.106 0.000 1.071 4 L CA 1.587 56.322 54.840 -0.175 0.000 0.745 4 L CB -1.296 40.573 42.059 -0.317 0.000 0.892 4 L HN 0.357 nan 8.230 nan 0.000 0.431 5 S N -1.304 114.340 115.700 -0.093 0.000 2.420 5 S HA -0.207 4.263 4.470 -0.000 0.000 0.237 5 S C 1.590 176.164 174.600 -0.043 0.000 1.023 5 S CA 1.430 59.596 58.200 -0.056 0.000 0.991 5 S CB -0.551 62.621 63.200 -0.046 0.000 0.792 5 S HN 0.442 nan 8.310 nan 0.000 0.488 6 D N 1.634 122.006 120.400 -0.047 0.000 2.162 6 D HA 0.163 4.803 4.640 -0.000 0.000 0.203 6 D C 1.921 178.203 176.300 -0.031 0.000 0.967 6 D CA 0.778 54.757 54.000 -0.035 0.000 0.840 6 D CB -0.311 40.468 40.800 -0.034 0.000 0.972 6 D HN 0.449 nan 8.370 nan 0.000 0.482 7 I N 0.730 121.278 120.570 -0.036 0.000 2.286 7 I HA -0.193 3.977 4.170 -0.000 0.000 0.248 7 I C 2.351 178.455 176.117 -0.022 0.000 1.115 7 I CA 0.607 61.891 61.300 -0.026 0.000 1.392 7 I CB -0.055 37.928 38.000 -0.028 0.000 1.065 7 I HN -0.058 nan 8.210 nan 0.000 0.418 8 I N 0.603 121.157 120.570 -0.026 0.000 2.133 8 I HA -0.296 3.874 4.170 -0.000 0.000 0.238 8 I C 2.744 178.849 176.117 -0.020 0.000 1.074 8 I CA 1.587 62.875 61.300 -0.020 0.000 1.342 8 I CB -0.368 37.620 38.000 -0.020 0.000 1.053 8 I HN 0.286 nan 8.210 nan 0.000 0.404 9 E N 1.852 122.039 120.200 -0.022 0.000 2.058 9 E HA -0.330 4.020 4.350 -0.000 0.000 0.194 9 E C 2.218 178.807 176.600 -0.019 0.000 0.997 9 E CA 1.695 58.082 56.400 -0.021 0.000 0.801 9 E CB -0.186 29.502 29.700 -0.021 0.000 0.746 9 E HN 0.360 nan 8.360 nan 0.000 0.450 10 K N 0.089 120.478 120.400 -0.018 0.000 2.281 10 K HA -0.176 4.144 4.320 -0.000 0.000 0.203 10 K C 1.362 177.953 176.600 -0.016 0.000 1.046 10 K CA 1.565 57.842 56.287 -0.016 0.000 0.938 10 K CB 0.097 32.589 32.500 -0.015 0.000 0.737 10 K HN 0.143 nan 8.250 nan 0.000 0.458 11 E N -0.269 119.921 120.200 -0.017 0.000 2.447 11 E HA -0.005 4.345 4.350 -0.000 0.000 0.204 11 E C 1.026 177.615 176.600 -0.019 0.000 0.977 11 E CA 1.067 57.456 56.400 -0.018 0.000 0.950 11 E CB 1.236 30.926 29.700 -0.017 0.000 0.975 11 E HN 0.557 nan 8.360 nan 0.000 0.496 12 T N -3.989 110.553 114.554 -0.020 0.000 3.130 12 T HA 0.304 4.654 4.350 -0.000 0.000 0.288 12 T C 1.388 176.074 174.700 -0.023 0.000 0.936 12 T CA 0.410 62.496 62.100 -0.023 0.000 0.897 12 T CB 0.697 69.550 68.868 -0.025 0.000 1.178 12 T HN 0.120 nan 8.240 nan 0.000 0.543 13 G N 2.073 110.860 108.800 -0.021 0.000 2.212 13 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.267 13 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.267 13 G C -0.092 174.794 174.900 -0.022 0.000 1.002 13 G CA 0.473 45.561 45.100 -0.020 0.000 0.729 13 G HN 0.662 nan 8.290 nan 0.000 0.517 14 K N 0.617 121.002 120.400 -0.025 0.000 2.240 14 K HA 0.281 4.601 4.320 -0.000 0.000 0.271 14 K C 0.321 176.906 176.600 -0.025 0.000 1.018 14 K CA -0.388 55.882 56.287 -0.028 0.000 0.874 14 K CB 0.823 33.302 32.500 -0.036 0.000 1.098 14 K HN 0.423 nan 8.250 nan 0.000 0.458 15 Q N 4.590 124.377 119.800 -0.022 0.000 2.566 15 Q HA 0.251 4.591 4.340 -0.000 0.000 0.221 15 Q C -0.192 175.798 176.000 -0.016 0.000 1.195 15 Q CA -0.058 55.734 55.803 -0.018 0.000 0.967 15 Q CB 0.370 29.099 28.738 -0.015 0.000 1.337 15 Q HN 0.366 nan 8.270 nan 0.000 0.553 16 L N 0.861 122.074 121.223 -0.017 0.000 2.421 16 L HA 0.690 5.030 4.340 -0.000 0.000 0.267 16 L C -0.145 176.724 176.870 -0.002 0.000 1.036 16 L CA -1.322 53.512 54.840 -0.009 0.000 0.829 16 L CB 1.582 43.633 42.059 -0.013 0.000 1.437 16 L HN 0.182 nan 8.230 nan 0.000 0.488 17 V N 0.873 120.794 119.914 0.013 0.000 2.760 17 V HA 0.366 4.486 4.120 -0.000 0.000 0.309 17 V C -0.393 175.720 176.094 0.032 0.000 1.077 17 V CA -0.486 61.823 62.300 0.016 0.000 0.910 17 V CB 2.184 34.019 31.823 0.020 0.000 1.008 17 V HN 0.409 nan 8.190 nan 0.000 0.424 18 I N 3.926 124.512 120.570 0.027 0.000 2.308 18 I HA 0.195 4.365 4.170 -0.000 0.000 0.293 18 I C 1.203 177.354 176.117 0.056 0.000 1.078 18 I CA 0.230 61.562 61.300 0.053 0.000 1.292 18 I CB 0.985 39.020 38.000 0.059 0.000 1.423 18 I HN 0.739 nan 8.210 nan 0.000 0.493 19 Q N 5.451 125.288 119.800 0.063 0.000 2.432 19 Q HA 0.014 4.354 4.340 -0.000 0.000 0.205 19 Q C 0.004 176.033 176.000 0.048 0.000 0.945 19 Q CA 0.546 56.380 55.803 0.052 0.000 0.924 19 Q CB 0.272 29.041 28.738 0.053 0.000 1.016 19 Q HN 0.755 nan 8.270 nan 0.000 0.503 20 E N -1.144 119.093 120.200 0.061 0.000 2.439 20 E HA 0.497 4.847 4.350 -0.000 0.000 0.279 20 E C -1.409 175.226 176.600 0.059 0.000 1.077 20 E CA -1.031 55.399 56.400 0.050 0.000 0.849 20 E CB 1.334 31.053 29.700 0.032 0.000 1.408 20 E HN -0.131 nan 8.360 nan 0.000 0.457 21 S N 1.079 116.788 115.700 0.015 0.000 2.609 21 S HA 0.339 4.809 4.470 -0.000 0.000 0.250 21 S C -0.676 173.869 174.600 -0.091 0.000 1.112 21 S CA -0.786 57.362 58.200 -0.086 0.000 1.102 21 S CB 0.212 63.379 63.200 -0.055 0.000 1.124 21 S HN 0.427 nan 8.310 nan 0.000 0.460 22 I N 2.725 123.241 120.570 -0.091 0.000 2.428 22 I HA 0.444 4.614 4.170 -0.000 0.000 0.296 22 I C -0.017 176.057 176.117 -0.071 0.000 0.985 22 I CA -1.115 60.151 61.300 -0.057 0.000 1.260 22 I CB 1.017 39.000 38.000 -0.028 0.000 1.389 22 I HN 0.569 nan 8.210 nan 0.000 0.484 23 L N 7.251 128.444 121.223 -0.049 0.000 2.276 23 L HA 0.529 4.869 4.340 -0.000 0.000 0.286 23 L C -0.516 176.331 176.870 -0.039 0.000 1.061 23 L CA 0.329 55.140 54.840 -0.049 0.000 0.807 23 L CB 0.493 42.529 42.059 -0.038 0.000 1.177 23 L HN 0.504 nan 8.230 nan 0.000 0.429 24 M N 5.505 125.078 119.600 -0.045 0.000 2.572 24 M HA 0.451 4.931 4.480 -0.000 0.000 0.299 24 M C -0.952 175.314 176.300 -0.057 0.000 1.205 24 M CA -0.740 54.537 55.300 -0.038 0.000 0.876 24 M CB 2.214 34.801 32.600 -0.022 0.000 1.728 24 M HN 0.443 nan 8.290 nan 0.000 0.458 25 L N 1.371 122.564 121.223 -0.050 0.000 2.439 25 L HA 0.313 4.653 4.340 -0.000 0.000 0.259 25 L C -1.602 175.222 176.870 -0.077 0.000 1.129 25 L CA -1.836 52.966 54.840 -0.063 0.000 0.803 25 L CB 0.140 42.172 42.059 -0.046 0.000 1.161 25 L HN 0.395 nan 8.230 nan 0.000 0.462 26 P HA -0.197 nan 4.420 nan 0.000 0.216 26 P C 0.991 178.258 177.300 -0.055 0.000 1.157 26 P CA 1.342 64.373 63.100 -0.116 0.000 0.880 26 P CB 0.261 31.893 31.700 -0.115 0.000 0.791 27 E N -0.144 120.035 120.200 -0.034 0.000 2.058 27 E HA -0.203 4.147 4.350 -0.000 0.000 0.194 27 E C 2.010 178.612 176.600 0.003 0.000 0.997 27 E CA 1.247 57.641 56.400 -0.010 0.000 0.801 27 E CB -0.828 28.867 29.700 -0.010 0.000 0.746 27 E HN 0.400 nan 8.360 nan 0.000 0.450 28 E N 0.169 120.366 120.200 -0.005 0.000 2.086 28 E HA -0.222 4.128 4.350 -0.000 0.000 0.200 28 E C 2.131 178.748 176.600 0.028 0.000 1.012 28 E CA 1.807 58.212 56.400 0.007 0.000 0.812 28 E CB -0.117 29.581 29.700 -0.003 0.000 0.743 28 E HN 0.160 nan 8.360 nan 0.000 0.453 29 V N 1.005 120.936 119.914 0.029 0.000 2.323 29 V HA -0.199 3.921 4.120 -0.000 0.000 0.244 29 V C 2.364 178.534 176.094 0.125 0.000 1.041 29 V CA 1.685 64.039 62.300 0.089 0.000 1.025 29 V CB -0.642 31.229 31.823 0.081 0.000 0.656 29 V HN 0.237 nan 8.190 nan 0.000 0.451 30 E N 0.607 120.863 120.200 0.092 0.000 2.130 30 E HA -0.337 4.013 4.350 -0.000 0.000 0.196 30 E C 2.202 178.850 176.600 0.079 0.000 0.998 30 E CA 2.037 58.499 56.400 0.103 0.000 0.806 30 E CB -0.005 29.732 29.700 0.062 0.000 0.738 30 E HN 0.776 nan 8.360 nan 0.000 0.459 31 E N -0.308 119.926 120.200 0.057 0.000 2.023 31 E HA -0.187 4.163 4.350 -0.000 0.000 0.196 31 E C 2.116 178.744 176.600 0.048 0.000 1.003 31 E CA 1.951 58.377 56.400 0.044 0.000 0.809 31 E CB 0.100 29.820 29.700 0.032 0.000 0.755 31 E HN 0.131 nan 8.360 nan 0.000 0.449 32 V N 1.181 121.129 119.914 0.056 0.000 2.249 32 V HA -0.215 3.905 4.120 -0.000 0.000 0.239 32 V C 2.438 178.566 176.094 0.058 0.000 1.038 32 V CA 1.280 63.611 62.300 0.053 0.000 1.005 32 V CB -0.467 31.389 31.823 0.055 0.000 0.646 32 V HN 0.385 nan 8.190 nan 0.000 0.455 33 I N 0.764 121.387 120.570 0.088 0.000 2.315 33 I HA -0.211 3.959 4.170 -0.000 0.000 0.251 33 I C 2.088 178.240 176.117 0.057 0.000 1.125 33 I CA 1.971 63.317 61.300 0.077 0.000 1.392 33 I CB -1.730 36.367 38.000 0.163 0.000 1.065 33 I HN 0.705 nan 8.210 nan 0.000 0.424 34 G N 1.018 109.867 108.800 0.082 0.000 2.176 34 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.253 34 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.253 34 G C 0.247 175.199 174.900 0.087 0.000 0.979 34 G CA 0.394 45.532 45.100 0.063 0.000 0.641 34 G HN 0.475 nan 8.290 nan 0.000 0.530 35 N N -0.178 118.616 118.700 0.157 0.000 2.504 35 N HA 0.437 5.177 4.740 -0.000 0.000 0.280 35 N C -0.478 175.253 175.510 0.368 0.000 1.052 35 N CA -0.668 52.519 53.050 0.228 0.000 0.887 35 N CB 1.068 39.664 38.487 0.182 0.000 1.323 35 N HN 0.257 nan 8.380 nan 0.000 0.509 36 K N 4.516 125.043 120.400 0.212 0.000 2.378 36 K HA 0.234 4.554 4.320 -0.000 0.000 0.288 36 K C -2.065 174.572 176.600 0.061 0.000 1.057 36 K CA -1.307 55.048 56.287 0.113 0.000 0.971 36 K CB 0.453 32.983 32.500 0.050 0.000 0.975 36 K HN 0.396 nan 8.250 nan 0.000 0.475 37 P HA 0.030 nan 4.420 nan 0.000 0.274 37 P C -0.390 176.752 177.300 -0.264 0.000 1.260 37 P CA -0.007 62.780 63.100 -0.523 0.000 0.793 37 P CB 0.665 31.667 31.700 -1.164 0.000 1.048 38 E N -0.877 119.175 120.200 -0.246 0.000 2.442 38 E HA 0.039 4.389 4.350 -0.000 0.000 0.195 38 E C 0.645 177.158 176.600 -0.146 0.000 1.030 38 E CA 0.293 56.611 56.400 -0.136 0.000 0.869 38 E CB 0.217 29.867 29.700 -0.084 0.000 0.857 38 E HN 0.523 nan 8.360 nan 0.000 0.505 39 S N -0.604 114.969 115.700 -0.211 0.000 2.705 39 S HA 0.284 4.754 4.470 -0.000 0.000 0.280 39 S C -1.066 173.416 174.600 -0.197 0.000 1.174 39 S CA -1.205 56.894 58.200 -0.168 0.000 0.823 39 S CB 1.379 64.496 63.200 -0.139 0.000 1.162 39 S HN -0.221 nan 8.310 nan 0.000 0.487 40 D N 0.960 121.274 120.400 -0.143 0.000 2.423 40 D HA 0.494 5.134 4.640 -0.000 0.000 0.238 40 D C 0.070 176.280 176.300 -0.149 0.000 1.142 40 D CA 0.355 54.276 54.000 -0.131 0.000 0.884 40 D CB 0.333 41.078 40.800 -0.091 0.000 1.199 40 D HN 0.667 nan 8.370 nan 0.000 0.438 41 I N -2.020 118.465 120.570 -0.141 0.000 2.892 41 I HA 0.472 4.642 4.170 -0.000 0.000 0.306 41 I C -1.101 174.978 176.117 -0.063 0.000 1.078 41 I CA -1.003 60.230 61.300 -0.111 0.000 1.032 41 I CB 1.629 39.534 38.000 -0.159 0.000 1.229 41 I HN 0.083 nan 8.210 nan 0.000 0.435 42 L N 4.657 125.856 121.223 -0.039 0.000 2.287 42 L HA 0.534 4.874 4.340 -0.000 0.000 0.287 42 L C -0.768 175.973 176.870 -0.215 0.000 1.022 42 L CA -1.097 53.650 54.840 -0.156 0.000 0.814 42 L CB 1.832 43.761 42.059 -0.216 0.000 1.217 42 L HN 0.466 nan 8.230 nan 0.000 0.420 43 V N 3.132 122.941 119.914 -0.174 0.000 2.339 43 V HA 0.131 4.251 4.120 -0.000 0.000 0.261 43 V C 0.231 176.246 176.094 -0.132 0.000 1.058 43 V CA -0.563 61.694 62.300 -0.071 0.000 0.897 43 V CB -0.094 31.728 31.823 -0.001 0.000 1.052 43 V HN 0.553 nan 8.190 nan 0.000 0.480 44 H N 3.313 122.421 119.070 0.063 0.000 2.908 44 H HA 0.237 4.793 4.556 -0.000 0.000 0.269 44 H C 0.348 175.701 175.328 0.041 0.000 1.303 44 H CA -0.366 55.709 56.048 0.045 0.000 1.341 44 H CB 0.417 30.198 29.762 0.031 0.000 1.519 44 H HN 0.555 nan 8.280 nan 0.000 0.505 45 T N 1.558 116.184 114.554 0.121 0.000 2.897 45 T HA 0.558 4.908 4.350 -0.000 0.000 0.294 45 T C 0.555 175.315 174.700 0.099 0.000 1.004 45 T CA -0.777 61.382 62.100 0.099 0.000 1.106 45 T CB 1.723 70.639 68.868 0.079 0.000 0.949 45 T HN 0.629 nan 8.240 nan 0.000 0.520 46 A N 2.121 124.996 122.820 0.092 0.000 2.475 46 A HA 0.664 4.984 4.320 -0.000 0.000 0.301 46 A C -1.756 175.897 177.584 0.114 0.000 1.059 46 A CA -0.883 51.208 52.037 0.090 0.000 0.710 46 A CB 1.338 20.369 19.000 0.052 0.000 1.288 46 A HN 0.841 nan 8.150 nan 0.000 0.408 47 Y N 1.514 121.824 120.300 0.015 0.000 2.334 47 Y HA 0.459 5.009 4.550 0.000 0.000 0.336 47 Y C -0.445 175.460 175.900 0.008 0.000 0.960 47 Y CA -0.685 57.422 58.100 0.012 0.000 1.164 47 Y CB 1.290 39.757 38.460 0.010 0.000 1.155 47 Y HN 0.649 nan 8.280 nan 0.000 0.478 48 D N 5.597 125.602 120.400 -0.658 0.000 2.453 48 D HA 0.035 4.675 4.640 -0.000 0.000 0.223 48 D C 0.912 176.781 176.300 -0.719 0.000 1.183 48 D CA 0.006 53.716 54.000 -0.483 0.000 0.933 48 D CB 0.549 41.172 40.800 -0.294 0.000 1.038 48 D HN 0.866 nan 8.370 nan 0.000 0.513 49 E N 1.074 121.033 120.200 -0.401 0.000 2.077 49 E HA -0.189 4.161 4.350 -0.000 0.000 0.193 49 E C 1.487 178.056 176.600 -0.052 0.000 0.989 49 E CA 0.771 57.149 56.400 -0.036 0.000 0.800 49 E CB -0.120 29.729 29.700 0.249 0.000 0.746 49 E HN 0.198 nan 8.360 nan 0.000 0.452 50 S N 0.946 116.607 115.700 -0.066 0.000 2.389 50 S HA -0.224 4.246 4.470 -0.000 0.000 0.229 50 S C 2.177 176.745 174.600 -0.053 0.000 1.048 50 S CA 2.377 60.551 58.200 -0.043 0.000 1.117 50 S CB -0.812 62.360 63.200 -0.047 0.000 1.020 50 S HN 0.698 nan 8.310 nan 0.000 0.430 51 T N -1.010 113.486 114.554 -0.096 0.000 3.144 51 T HA 0.202 4.552 4.350 -0.000 0.000 0.249 51 T C 0.129 174.772 174.700 -0.094 0.000 1.089 51 T CA 0.538 62.588 62.100 -0.082 0.000 0.989 51 T CB -0.373 68.445 68.868 -0.084 0.000 0.992 51 T HN 0.270 nan 8.240 nan 0.000 0.540 52 D N 2.528 122.849 120.400 -0.133 0.000 2.890 52 D HA -0.171 4.469 4.640 -0.000 0.000 0.226 52 D C -0.342 175.901 176.300 -0.095 0.000 1.207 52 D CA 1.150 55.110 54.000 -0.067 0.000 0.764 52 D CB -1.195 39.651 40.800 0.077 0.000 0.948 52 D HN 0.918 nan 8.370 nan 0.000 0.404 53 E N 0.041 120.070 120.200 -0.285 0.000 2.375 53 E HA 0.435 4.785 4.350 -0.000 0.000 0.280 53 E C -0.905 175.574 176.600 -0.202 0.000 0.972 53 E CA -1.188 55.127 56.400 -0.142 0.000 0.782 53 E CB 0.908 30.548 29.700 -0.098 0.000 1.229 53 E HN 0.033 nan 8.360 nan 0.000 0.439 54 N N 1.155 119.842 118.700 -0.022 0.000 2.422 54 N HA 0.262 5.002 4.740 -0.000 0.000 0.266 54 N C -0.819 174.695 175.510 0.007 0.000 1.007 54 N CA -0.343 52.728 53.050 0.035 0.000 0.941 54 N CB 1.971 40.530 38.487 0.120 0.000 1.115 54 N HN 0.252 nan 8.380 nan 0.000 0.492 55 V N 3.660 123.571 119.914 -0.004 0.000 2.465 55 V HA 0.435 4.555 4.120 -0.000 0.000 0.279 55 V C 0.346 176.464 176.094 0.040 0.000 1.045 55 V CA -0.304 61.999 62.300 0.004 0.000 0.938 55 V CB 1.023 32.837 31.823 -0.014 0.000 0.986 55 V HN 0.538 nan 8.190 nan 0.000 0.467 56 M N 5.882 125.510 119.600 0.047 0.000 2.204 56 M HA 0.462 4.942 4.480 -0.000 0.000 0.293 56 M C -1.348 175.006 176.300 0.090 0.000 0.994 56 M CA -0.560 54.786 55.300 0.076 0.000 0.925 56 M CB 2.142 34.785 32.600 0.072 0.000 1.577 56 M HN 0.494 nan 8.290 nan 0.000 0.439 57 L N 5.463 126.766 121.223 0.133 0.000 2.276 57 L HA 0.575 4.915 4.340 -0.000 0.000 0.286 57 L C -1.276 175.748 176.870 0.258 0.000 1.024 57 L CA -0.229 54.702 54.840 0.152 0.000 0.826 57 L CB 0.602 42.724 42.059 0.104 0.000 1.211 57 L HN 0.630 nan 8.230 nan 0.000 0.422 58 L N 4.914 126.278 121.223 0.235 0.000 2.350 58 L HA 0.682 5.022 4.340 -0.000 0.000 0.275 58 L C 0.423 177.497 176.870 0.340 0.000 1.099 58 L CA -0.266 54.753 54.840 0.298 0.000 0.808 58 L CB 1.304 43.600 42.059 0.396 0.000 1.149 58 L HN 0.831 nan 8.230 nan 0.000 0.442 59 T N -1.646 113.097 114.554 0.316 0.000 2.769 59 T HA 0.364 4.714 4.350 -0.000 0.000 0.306 59 T C -0.342 174.471 174.700 0.188 0.000 1.400 59 T CA -0.802 61.474 62.100 0.292 0.000 1.007 59 T CB 1.420 70.494 68.868 0.344 0.000 1.392 59 T HN 0.567 nan 8.240 nan 0.000 0.500 60 S N 0.796 116.576 115.700 0.133 0.000 2.600 60 S HA 0.428 4.898 4.470 -0.000 0.000 0.265 60 S C 0.090 174.697 174.600 0.012 0.000 1.325 60 S CA -0.642 57.569 58.200 0.018 0.000 1.002 60 S CB 0.273 63.464 63.200 -0.015 0.000 0.921 60 S HN 0.928 nan 8.310 nan 0.000 0.554 61 D N 0.462 120.818 120.400 -0.072 0.000 2.354 61 D HA 0.381 5.021 4.640 -0.000 0.000 0.238 61 D C 0.339 176.442 176.300 -0.330 0.000 1.250 61 D CA 0.330 54.257 54.000 -0.122 0.000 0.911 61 D CB 0.327 41.059 40.800 -0.112 0.000 1.163 61 D HN 0.836 nan 8.370 nan 0.000 0.456 62 A N 1.477 124.013 122.820 -0.473 0.000 2.407 62 A HA 0.365 4.685 4.320 -0.000 0.000 0.248 62 A C -1.582 175.748 177.584 -0.425 0.000 1.082 62 A CA -0.755 50.766 52.037 -0.861 0.000 0.785 62 A CB 0.144 18.825 19.000 -0.532 0.000 1.020 62 A HN 0.643 nan 8.150 nan 0.000 0.489 63 P HA 0.116 nan 4.420 nan 0.000 0.262 63 P C 0.758 177.851 177.300 -0.345 0.000 1.304 63 P CA 0.025 62.869 63.100 -0.427 0.000 0.859 63 P CB 0.569 32.197 31.700 -0.120 0.000 1.310 64 E N 0.339 120.348 120.200 -0.317 0.000 2.001 64 E HA -0.168 4.182 4.350 -0.000 0.000 0.195 64 E C 0.083 176.710 176.600 0.045 0.000 1.002 64 E CA 1.225 57.560 56.400 -0.108 0.000 0.819 64 E CB -0.390 29.257 29.700 -0.089 0.000 0.769 64 E HN 0.163 nan 8.360 nan 0.000 0.454 65 Y N -0.261 120.068 120.300 0.048 0.000 3.929 65 Y HA -0.223 4.327 4.550 -0.000 0.000 0.225 65 Y C 0.388 176.328 175.900 0.066 0.000 1.200 65 Y CA 0.679 58.822 58.100 0.072 0.000 1.791 65 Y CB -2.039 36.450 38.460 0.048 0.000 1.561 65 Y HN -0.026 nan 8.280 nan 0.000 0.657 66 K N 1.995 122.508 120.400 0.188 0.000 2.349 66 K HA 0.213 4.533 4.320 -0.000 0.000 0.288 66 K C -2.429 174.279 176.600 0.181 0.000 1.058 66 K CA -1.595 54.782 56.287 0.151 0.000 0.953 66 K CB 0.659 33.224 32.500 0.108 0.000 0.997 66 K HN -0.129 nan 8.250 nan 0.000 0.477 67 P HA -0.100 nan 4.420 nan 0.000 0.260 67 P C -0.819 176.621 177.300 0.234 0.000 1.185 67 P CA 0.168 63.370 63.100 0.169 0.000 0.763 67 P CB 0.290 32.048 31.700 0.097 0.000 0.776 68 W N 5.396 126.728 121.300 0.053 0.000 2.893 68 W HA 0.533 5.193 4.660 -0.000 0.000 0.253 68 W C -0.283 176.255 176.519 0.032 0.000 1.171 68 W CA 0.977 58.346 57.345 0.040 0.000 1.480 68 W CB 0.539 30.023 29.460 0.041 0.000 0.963 68 W HN 0.415 nan 8.180 nan 0.000 0.637 69 A N 0.526 123.353 122.820 0.011 0.000 2.586 69 A HA 0.580 4.900 4.320 -0.000 0.000 0.291 69 A C -2.470 175.101 177.584 -0.022 0.000 1.062 69 A CA -0.567 51.361 52.037 -0.182 0.000 0.666 69 A CB 0.861 19.575 19.000 -0.477 0.000 1.281 69 A HN 0.263 nan 8.150 nan 0.000 0.421 70 L N 1.154 122.345 121.223 -0.054 0.000 2.457 70 L HA 0.666 5.006 4.340 -0.000 0.000 0.266 70 L C -1.364 175.495 176.870 -0.020 0.000 0.979 70 L CA -0.299 54.535 54.840 -0.009 0.000 0.857 70 L CB 1.637 43.688 42.059 -0.012 0.000 1.213 70 L HN 0.561 nan 8.230 nan 0.000 0.418 71 V N 6.023 125.940 119.914 0.005 0.000 2.427 71 V HA 0.495 4.615 4.120 -0.000 0.000 0.286 71 V C 0.208 176.305 176.094 0.006 0.000 1.034 71 V CA -0.400 61.901 62.300 0.001 0.000 0.893 71 V CB 1.545 33.379 31.823 0.018 0.000 0.982 71 V HN 0.567 nan 8.190 nan 0.000 0.452 72 I N 4.491 125.058 120.570 -0.004 0.000 2.405 72 I HA 0.379 4.549 4.170 -0.000 0.000 0.280 72 I C -0.053 176.062 176.117 -0.004 0.000 1.027 72 I CA -0.164 61.132 61.300 -0.008 0.000 1.161 72 I CB 1.385 39.373 38.000 -0.019 0.000 1.300 72 I HN 0.684 nan 8.210 nan 0.000 0.463 73 Q N 5.066 124.870 119.800 0.007 0.000 2.235 73 Q HA 0.224 4.564 4.340 -0.000 0.000 0.250 73 Q C -0.865 175.142 176.000 0.012 0.000 0.909 73 Q CA -0.673 55.139 55.803 0.014 0.000 0.910 73 Q CB 1.812 30.568 28.738 0.030 0.000 1.223 73 Q HN 0.671 nan 8.270 nan 0.000 0.432 74 D N 0.343 120.751 120.400 0.013 0.000 2.549 74 D HA 0.136 4.776 4.640 -0.000 0.000 0.270 74 D C 0.513 176.833 176.300 0.033 0.000 1.181 74 D CA -0.335 53.673 54.000 0.014 0.000 1.070 74 D CB 0.405 41.208 40.800 0.005 0.000 1.154 74 D HN 0.490 nan 8.370 nan 0.000 0.602 75 S N -0.471 115.251 115.700 0.036 0.000 2.419 75 S HA -0.221 4.249 4.470 -0.000 0.000 0.235 75 S C 1.350 175.970 174.600 0.034 0.000 1.019 75 S CA 1.302 59.530 58.200 0.046 0.000 0.982 75 S CB -0.936 62.290 63.200 0.042 0.000 0.789 75 S HN 0.595 nan 8.310 nan 0.000 0.490 76 N N 1.100 119.815 118.700 0.024 0.000 2.331 76 N HA 0.213 4.953 4.740 -0.000 0.000 0.180 76 N C 1.256 176.778 175.510 0.020 0.000 1.019 76 N CA 0.533 53.595 53.050 0.019 0.000 0.881 76 N CB -0.096 38.399 38.487 0.013 0.000 0.972 76 N HN 0.598 nan 8.380 nan 0.000 0.435 77 G N 0.628 109.442 108.800 0.023 0.000 2.163 77 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.213 77 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.213 77 G C -0.491 174.420 174.900 0.019 0.000 0.991 77 G CA -0.420 44.694 45.100 0.024 0.000 0.653 77 G HN 0.319 nan 8.290 nan 0.000 0.518 78 E N 1.228 121.437 120.200 0.015 0.000 2.249 78 E HA 0.481 4.831 4.350 -0.000 0.000 0.280 78 E C -0.058 176.547 176.600 0.008 0.000 1.016 78 E CA -0.627 55.779 56.400 0.010 0.000 0.830 78 E CB 0.802 30.506 29.700 0.006 0.000 1.081 78 E HN 0.568 nan 8.360 nan 0.000 0.395 79 N N 2.414 121.118 118.700 0.006 0.000 2.272 79 N HA 0.282 5.022 4.740 -0.000 0.000 0.305 79 N C -0.884 174.621 175.510 -0.007 0.000 1.103 79 N CA -0.918 52.133 53.050 0.002 0.000 0.791 79 N CB 1.915 40.407 38.487 0.008 0.000 1.356 79 N HN 0.167 nan 8.380 nan 0.000 0.486 80 K N 1.908 122.301 120.400 -0.012 0.000 2.267 80 K HA 0.367 4.687 4.320 -0.000 0.000 0.282 80 K C -0.427 176.156 176.600 -0.029 0.000 1.078 80 K CA -0.258 56.016 56.287 -0.021 0.000 0.903 80 K CB 0.750 33.237 32.500 -0.021 0.000 1.111 80 K HN 0.469 nan 8.250 nan 0.000 0.475 81 I N 3.587 124.134 120.570 -0.039 0.000 2.321 81 I HA 0.196 4.366 4.170 -0.000 0.000 0.291 81 I C 0.090 176.158 176.117 -0.081 0.000 0.998 81 I CA -0.383 60.880 61.300 -0.061 0.000 1.227 81 I CB 0.998 38.957 38.000 -0.068 0.000 1.368 81 I HN 0.344 nan 8.210 nan 0.000 0.466 82 K N 7.680 128.023 120.400 -0.095 0.000 2.426 82 K HA 0.488 4.808 4.320 -0.000 0.000 0.254 82 K C -1.003 175.504 176.600 -0.155 0.000 0.936 82 K CA -0.793 55.432 56.287 -0.103 0.000 0.801 82 K CB 1.302 33.760 32.500 -0.070 0.000 1.139 82 K HN 0.426 nan 8.250 nan 0.000 0.424 83 M N 4.518 124.007 119.600 -0.186 0.000 2.250 83 M HA 0.317 4.797 4.480 -0.000 0.000 0.344 83 M C 0.033 176.229 176.300 -0.173 0.000 1.150 83 M CA -0.288 54.853 55.300 -0.266 0.000 1.147 83 M CB 0.355 32.788 32.600 -0.279 0.000 1.498 83 M HN 0.599 nan 8.290 nan 0.000 0.461 84 L N 0.000 121.119 121.223 -0.173 0.000 2.949 84 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 84 L CA 0.000 54.797 54.840 -0.072 0.000 0.813 84 L CB 0.000 42.044 42.059 -0.024 0.000 0.961 84 L HN 0.000 nan 8.230 nan 0.000 0.502