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 1udi_1_I 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 0.000 174.660 174.700 -0.067 0.000 1.109 2 T CA 0.000 62.071 62.100 -0.049 0.000 1.349 2 T CB 0.000 68.842 68.868 -0.043 0.000 0.612 3 N N 0.571 119.237 118.700 -0.057 0.000 1.322 3 N HA -0.293 4.447 4.740 0.000 0.000 0.142 3 N C 1.645 177.106 175.510 -0.082 0.000 0.291 3 N CA 2.482 55.495 53.050 -0.063 0.000 1.149 3 N CB -1.551 36.893 38.487 -0.071 0.000 1.454 3 N HN 0.708 nan 8.380 nan 0.000 0.427 4 L N -0.353 120.789 121.223 -0.134 0.000 2.010 4 L HA -0.233 4.107 4.340 0.000 0.000 0.219 4 L C 2.518 179.319 176.870 -0.116 0.000 1.077 4 L CA 2.119 56.858 54.840 -0.168 0.000 0.773 4 L CB -0.663 41.200 42.059 -0.327 0.000 0.892 4 L HN 0.305 nan 8.230 nan 0.000 0.436 5 S N -0.774 114.866 115.700 -0.100 0.000 2.382 5 S HA -0.178 4.292 4.470 0.000 0.000 0.228 5 S C 1.549 176.122 174.600 -0.045 0.000 1.027 5 S CA 1.282 59.445 58.200 -0.062 0.000 0.991 5 S CB -0.276 62.894 63.200 -0.051 0.000 0.823 5 S HN 0.420 nan 8.310 nan 0.000 0.469 6 D N 1.394 121.767 120.400 -0.046 0.000 2.144 6 D HA -0.047 4.593 4.640 0.000 0.000 0.199 6 D C 1.789 178.072 176.300 -0.029 0.000 0.984 6 D CA 0.805 54.785 54.000 -0.033 0.000 0.834 6 D CB -0.321 40.461 40.800 -0.030 0.000 0.955 6 D HN 0.400 nan 8.370 nan 0.000 0.465 7 I N 0.668 121.217 120.570 -0.034 0.000 2.163 7 I HA -0.244 3.926 4.170 0.000 0.000 0.243 7 I C 2.416 178.520 176.117 -0.022 0.000 1.085 7 I CA 0.808 62.092 61.300 -0.026 0.000 1.347 7 I CB -0.273 37.711 38.000 -0.027 0.000 1.044 7 I HN -0.019 nan 8.210 nan 0.000 0.408 8 I N 0.687 121.242 120.570 -0.025 0.000 2.208 8 I HA -0.317 3.853 4.170 0.000 0.000 0.245 8 I C 2.651 178.757 176.117 -0.019 0.000 1.097 8 I CA 1.610 62.899 61.300 -0.018 0.000 1.363 8 I CB -0.383 37.609 38.000 -0.014 0.000 1.051 8 I HN 0.340 nan 8.210 nan 0.000 0.413 9 E N 1.438 121.625 120.200 -0.021 0.000 2.047 9 E HA -0.300 4.050 4.350 0.000 0.000 0.191 9 E C 2.137 178.726 176.600 -0.018 0.000 0.987 9 E CA 1.395 57.783 56.400 -0.020 0.000 0.799 9 E CB 0.049 29.737 29.700 -0.020 0.000 0.752 9 E HN 0.191 nan 8.360 nan 0.000 0.449 10 K N 0.893 121.282 120.400 -0.017 0.000 2.152 10 K HA -0.181 4.139 4.320 0.000 0.000 0.206 10 K C 1.690 178.281 176.600 -0.016 0.000 1.048 10 K CA 1.744 58.022 56.287 -0.015 0.000 0.933 10 K CB 0.013 32.504 32.500 -0.014 0.000 0.721 10 K HN 0.119 nan 8.250 nan 0.000 0.447 11 E N -0.619 119.571 120.200 -0.017 0.000 2.190 11 E HA -0.024 4.326 4.350 0.000 0.000 0.191 11 E C 1.706 178.295 176.600 -0.018 0.000 0.978 11 E CA 1.621 58.011 56.400 -0.017 0.000 0.839 11 E CB 0.226 29.916 29.700 -0.017 0.000 0.787 11 E HN 0.678 nan 8.360 nan 0.000 0.473 12 T N -4.164 110.379 114.554 -0.018 0.000 2.969 12 T HA 0.358 4.708 4.350 0.000 0.000 0.250 12 T C 1.590 176.278 174.700 -0.021 0.000 1.021 12 T CA 0.923 63.011 62.100 -0.020 0.000 1.003 12 T CB 0.904 69.760 68.868 -0.022 0.000 1.040 12 T HN 0.205 nan 8.240 nan 0.000 0.492 13 G N 1.729 110.517 108.800 -0.020 0.000 2.299 13 G HA2 -0.211 3.749 3.960 0.000 0.000 0.237 13 G HA3 -0.211 3.749 3.960 0.000 0.000 0.237 13 G C 0.124 175.011 174.900 -0.022 0.000 1.027 13 G CA -0.006 45.082 45.100 -0.020 0.000 0.619 13 G HN 0.607 nan 8.290 nan 0.000 0.513 14 K N 1.129 121.513 120.400 -0.025 0.000 2.295 14 K HA 0.415 4.735 4.320 0.000 0.000 0.270 14 K C 0.249 176.834 176.600 -0.025 0.000 1.011 14 K CA -0.008 56.262 56.287 -0.029 0.000 0.953 14 K CB 0.848 33.325 32.500 -0.037 0.000 0.956 14 K HN 0.432 nan 8.250 nan 0.000 0.477 15 Q N 2.419 122.204 119.800 -0.024 0.000 2.673 15 Q HA 0.329 4.669 4.340 0.000 0.000 0.224 15 Q C -0.365 175.624 176.000 -0.019 0.000 1.226 15 Q CA 0.108 55.899 55.803 -0.020 0.000 1.019 15 Q CB 0.088 28.815 28.738 -0.017 0.000 1.312 15 Q HN 0.265 nan 8.270 nan 0.000 0.566 16 L N 0.926 122.138 121.223 -0.018 0.000 2.343 16 L HA 0.572 4.912 4.340 0.000 0.000 0.275 16 L C -0.246 176.624 176.870 -0.001 0.000 1.056 16 L CA -1.345 53.489 54.840 -0.010 0.000 0.804 16 L CB 1.371 43.424 42.059 -0.011 0.000 1.203 16 L HN 0.198 nan 8.230 nan 0.000 0.440 17 V N 3.845 123.765 119.914 0.011 0.000 2.370 17 V HA 0.287 4.407 4.120 0.000 0.000 0.279 17 V C 0.420 176.533 176.094 0.033 0.000 1.029 17 V CA -0.460 61.849 62.300 0.015 0.000 0.870 17 V CB 1.557 33.391 31.823 0.019 0.000 0.984 17 V HN 0.475 nan 8.190 nan 0.000 0.451 18 I N 4.794 125.381 120.570 0.029 0.000 2.598 18 I HA 0.015 4.185 4.170 0.000 0.000 0.284 18 I C 1.309 177.462 176.117 0.059 0.000 1.140 18 I CA 0.605 61.939 61.300 0.057 0.000 1.420 18 I CB 0.620 38.658 38.000 0.063 0.000 1.387 18 I HN 0.739 nan 8.210 nan 0.000 0.553 19 Q N 5.117 124.958 119.800 0.068 0.000 2.391 19 Q HA 0.092 4.432 4.340 0.000 0.000 0.211 19 Q C -0.260 175.767 176.000 0.045 0.000 0.908 19 Q CA 0.400 56.236 55.803 0.054 0.000 0.920 19 Q CB 0.617 29.388 28.738 0.056 0.000 1.056 19 Q HN 0.763 nan 8.270 nan 0.000 0.523 20 E N -1.038 119.193 120.200 0.052 0.000 2.401 20 E HA 0.487 4.837 4.350 0.000 0.000 0.280 20 E C -1.445 175.169 176.600 0.023 0.000 1.039 20 E CA -0.809 55.610 56.400 0.032 0.000 0.814 20 E CB 1.574 31.284 29.700 0.015 0.000 1.275 20 E HN -0.231 nan 8.360 nan 0.000 0.448 21 S N 1.646 117.335 115.700 -0.019 0.000 2.779 21 S HA 0.425 4.895 4.470 0.000 0.000 0.293 21 S C -0.735 173.800 174.600 -0.110 0.000 1.150 21 S CA -0.728 57.387 58.200 -0.141 0.000 1.057 21 S CB 0.499 63.609 63.200 -0.151 0.000 1.021 21 S HN 0.396 nan 8.310 nan 0.000 0.485 22 I N 3.111 123.613 120.570 -0.114 0.000 2.377 22 I HA 0.419 4.589 4.170 0.000 0.000 0.293 22 I C -0.221 175.855 176.117 -0.070 0.000 0.987 22 I CA -1.098 60.163 61.300 -0.065 0.000 1.185 22 I CB 1.340 39.319 38.000 -0.036 0.000 1.341 22 I HN 0.512 nan 8.210 nan 0.000 0.455 23 L N 7.525 128.720 121.223 -0.047 0.000 2.281 23 L HA 0.468 4.808 4.340 0.000 0.000 0.285 23 L C -0.430 176.420 176.870 -0.032 0.000 1.074 23 L CA 0.410 55.225 54.840 -0.042 0.000 0.817 23 L CB 0.303 42.342 42.059 -0.034 0.000 1.168 23 L HN 0.494 nan 8.230 nan 0.000 0.434 24 M N 5.425 125.005 119.600 -0.033 0.000 2.530 24 M HA 0.425 4.906 4.480 0.000 0.000 0.307 24 M C -1.003 175.272 176.300 -0.041 0.000 1.161 24 M CA -0.732 54.553 55.300 -0.026 0.000 0.903 24 M CB 2.173 34.768 32.600 -0.009 0.000 1.711 24 M HN 0.408 nan 8.290 nan 0.000 0.451 25 L N 2.513 123.713 121.223 -0.038 0.000 2.375 25 L HA 0.292 4.632 4.340 0.000 0.000 0.271 25 L C -1.568 175.268 176.870 -0.056 0.000 1.107 25 L CA -1.506 53.303 54.840 -0.050 0.000 0.806 25 L CB 0.685 42.721 42.059 -0.038 0.000 1.146 25 L HN 0.452 nan 8.230 nan 0.000 0.447 26 P HA -0.231 nan 4.420 nan 0.000 0.218 26 P C 0.740 178.016 177.300 -0.038 0.000 1.152 26 P CA 1.258 64.302 63.100 -0.094 0.000 0.857 26 P CB 0.273 31.910 31.700 -0.105 0.000 0.787 27 E N -0.625 119.560 120.200 -0.025 0.000 2.107 27 E HA -0.143 4.207 4.350 0.000 0.000 0.191 27 E C 1.906 178.510 176.600 0.007 0.000 0.982 27 E CA 0.994 57.390 56.400 -0.005 0.000 0.809 27 E CB -0.695 29.000 29.700 -0.008 0.000 0.756 27 E HN 0.424 nan 8.360 nan 0.000 0.459 28 E N -0.084 120.118 120.200 0.003 0.000 2.150 28 E HA -0.103 4.247 4.350 0.000 0.000 0.193 28 E C 1.867 178.486 176.600 0.032 0.000 0.985 28 E CA 0.868 57.276 56.400 0.013 0.000 0.814 28 E CB 0.182 29.885 29.700 0.006 0.000 0.752 28 E HN 0.079 nan 8.360 nan 0.000 0.466 29 V N 1.139 121.076 119.914 0.039 0.000 2.331 29 V HA -0.197 3.923 4.120 0.000 0.000 0.242 29 V C 2.337 178.501 176.094 0.117 0.000 1.034 29 V CA 1.609 63.963 62.300 0.090 0.000 1.027 29 V CB -0.410 31.466 31.823 0.090 0.000 0.667 29 V HN 0.260 nan 8.190 nan 0.000 0.457 30 E N 0.378 120.634 120.200 0.093 0.000 2.169 30 E HA -0.368 3.983 4.350 0.000 0.000 0.202 30 E C 2.117 178.767 176.600 0.082 0.000 1.016 30 E CA 2.108 58.569 56.400 0.101 0.000 0.817 30 E CB -0.116 29.619 29.700 0.058 0.000 0.736 30 E HN 0.706 nan 8.360 nan 0.000 0.462 31 E N -0.785 119.451 120.200 0.060 0.000 2.204 31 E HA -0.165 4.186 4.350 0.000 0.000 0.195 31 E C 1.733 178.362 176.600 0.047 0.000 0.990 31 E CA 1.397 57.824 56.400 0.045 0.000 0.821 31 E CB 0.337 30.058 29.700 0.035 0.000 0.750 31 E HN 0.206 nan 8.360 nan 0.000 0.477 32 V N -0.167 119.785 119.914 0.062 0.000 2.743 32 V HA -0.061 4.059 4.120 0.000 0.000 0.237 32 V C 1.897 178.024 176.094 0.056 0.000 1.113 32 V CA 0.168 62.501 62.300 0.055 0.000 1.141 32 V CB -0.046 31.812 31.823 0.058 0.000 0.873 32 V HN 0.210 nan 8.190 nan 0.000 0.486 33 I N 1.207 121.829 120.570 0.087 0.000 2.493 33 I HA 0.053 4.223 4.170 0.000 0.000 0.254 33 I C 2.115 178.258 176.117 0.043 0.000 1.160 33 I CA 1.769 63.104 61.300 0.058 0.000 1.445 33 I CB -1.372 36.697 38.000 0.114 0.000 1.086 33 I HN 0.564 nan 8.210 nan 0.000 0.433 34 G N 0.334 109.179 108.800 0.075 0.000 2.399 34 G HA2 -0.231 3.730 3.960 0.000 0.000 0.216 34 G HA3 -0.231 3.730 3.960 0.000 0.000 0.216 34 G C 0.512 175.467 174.900 0.091 0.000 1.096 34 G CA -0.067 45.069 45.100 0.059 0.000 0.650 34 G HN 0.389 nan 8.290 nan 0.000 0.512 35 N N 0.762 119.547 118.700 0.141 0.000 2.489 35 N HA 0.483 5.223 4.740 0.000 0.000 0.284 35 N C -0.589 175.100 175.510 0.299 0.000 1.158 35 N CA -0.363 52.812 53.050 0.209 0.000 0.965 35 N CB 1.751 40.387 38.487 0.249 0.000 1.195 35 N HN 0.411 nan 8.380 nan 0.000 0.506 36 K N 1.883 122.412 120.400 0.215 0.000 2.265 36 K HA 0.350 4.671 4.320 0.000 0.000 0.267 36 K C -2.255 174.357 176.600 0.020 0.000 0.994 36 K CA -1.534 54.816 56.287 0.105 0.000 0.860 36 K CB 0.983 33.509 32.500 0.043 0.000 1.099 36 K HN 0.345 nan 8.250 nan 0.000 0.448 37 P HA 0.025 nan 4.420 nan 0.000 0.274 37 P C -0.154 176.951 177.300 -0.326 0.000 1.256 37 P CA -0.113 62.602 63.100 -0.641 0.000 0.795 37 P CB 0.907 31.809 31.700 -1.330 0.000 1.038 38 E N 0.021 120.045 120.200 -0.294 0.000 2.112 38 E HA -0.041 4.309 4.350 0.000 0.000 0.190 38 E C 0.803 177.306 176.600 -0.162 0.000 0.979 38 E CA 0.545 56.847 56.400 -0.163 0.000 0.814 38 E CB -0.136 29.497 29.700 -0.112 0.000 0.762 38 E HN 0.474 nan 8.360 nan 0.000 0.460 39 S N -0.388 115.184 115.700 -0.213 0.000 2.921 39 S HA 0.276 4.746 4.470 0.000 0.000 0.315 39 S C -0.557 173.930 174.600 -0.189 0.000 1.087 39 S CA -0.968 57.132 58.200 -0.166 0.000 0.877 39 S CB 0.727 63.847 63.200 -0.133 0.000 1.340 39 S HN 0.080 nan 8.310 nan 0.000 0.622 40 D N 0.962 121.279 120.400 -0.138 0.000 2.345 40 D HA 0.338 4.978 4.640 0.000 0.000 0.247 40 D C -0.407 175.817 176.300 -0.126 0.000 1.108 40 D CA 0.036 53.965 54.000 -0.119 0.000 0.894 40 D CB 0.590 41.340 40.800 -0.083 0.000 1.203 40 D HN 0.330 nan 8.370 nan 0.000 0.430 41 I N 2.107 122.610 120.570 -0.112 0.000 2.377 41 I HA 0.228 4.398 4.170 0.000 0.000 0.293 41 I C 0.254 176.353 176.117 -0.030 0.000 0.987 41 I CA -0.593 60.664 61.300 -0.072 0.000 1.185 41 I CB 1.443 39.402 38.000 -0.068 0.000 1.341 41 I HN 0.169 nan 8.210 nan 0.000 0.455 42 L N 6.545 127.768 121.223 -0.001 0.000 2.262 42 L HA 0.360 4.700 4.340 0.000 0.000 0.288 42 L C -0.380 176.406 176.870 -0.140 0.000 1.035 42 L CA -0.694 54.090 54.840 -0.095 0.000 0.820 42 L CB 1.510 43.534 42.059 -0.058 0.000 1.204 42 L HN 0.238 nan 8.230 nan 0.000 0.424 43 V N 3.307 123.136 119.914 -0.141 0.000 2.353 43 V HA 0.139 4.259 4.120 0.000 0.000 0.264 43 V C -0.268 175.742 176.094 -0.140 0.000 1.049 43 V CA -0.592 61.680 62.300 -0.047 0.000 0.896 43 V CB 0.308 32.136 31.823 0.009 0.000 1.025 43 V HN 0.563 nan 8.190 nan 0.000 0.475 44 H N 2.168 121.279 119.070 0.067 0.000 2.652 44 H HA 0.524 5.080 4.556 0.000 0.000 0.298 44 H C 0.256 175.611 175.328 0.045 0.000 1.076 44 H CA -0.113 55.964 56.048 0.047 0.000 1.360 44 H CB 0.862 30.645 29.762 0.034 0.000 1.421 44 H HN 0.602 nan 8.280 nan 0.000 0.464 45 T N 2.477 117.108 114.554 0.129 0.000 2.807 45 T HA 0.736 5.086 4.350 0.000 0.000 0.279 45 T C -0.111 174.651 174.700 0.102 0.000 0.993 45 T CA -0.799 61.362 62.100 0.102 0.000 0.970 45 T CB 1.488 70.399 68.868 0.072 0.000 0.950 45 T HN 0.708 nan 8.240 nan 0.000 0.441 46 A N 2.402 125.286 122.820 0.106 0.000 2.430 46 A HA 0.839 5.159 4.320 0.000 0.000 0.300 46 A C -1.887 175.799 177.584 0.170 0.000 1.124 46 A CA -0.835 51.270 52.037 0.112 0.000 0.766 46 A CB 1.437 20.479 19.000 0.070 0.000 1.328 46 A HN 0.830 nan 8.150 nan 0.000 0.424 47 Y N 0.895 121.203 120.300 0.014 0.000 2.346 47 Y HA 0.499 5.049 4.550 0.000 0.000 0.332 47 Y C -0.999 174.906 175.900 0.007 0.000 0.985 47 Y CA -1.131 56.976 58.100 0.011 0.000 1.112 47 Y CB 1.717 40.183 38.460 0.010 0.000 1.170 47 Y HN 0.633 nan 8.280 nan 0.000 0.447 48 D N 4.956 125.049 120.400 -0.513 0.000 2.468 48 D HA 0.069 4.709 4.640 0.000 0.000 0.218 48 D C 0.979 176.791 176.300 -0.814 0.000 1.155 48 D CA 0.127 53.842 54.000 -0.475 0.000 0.924 48 D CB 0.867 41.519 40.800 -0.245 0.000 1.029 48 D HN 0.838 nan 8.370 nan 0.000 0.515 49 E N 2.124 121.807 120.200 -0.862 0.000 2.160 49 E HA -0.224 4.126 4.350 0.000 0.000 0.195 49 E C 1.596 178.048 176.600 -0.247 0.000 0.991 49 E CA 1.805 57.848 56.400 -0.595 0.000 0.810 49 E CB 0.036 29.680 29.700 -0.095 0.000 0.742 49 E HN 0.436 nan 8.360 nan 0.000 0.466 50 S N -0.723 114.862 115.700 -0.192 0.000 2.354 50 S HA -0.230 4.240 4.470 0.000 0.000 0.219 50 S C 2.223 176.768 174.600 -0.093 0.000 1.035 50 S CA 2.078 60.217 58.200 -0.103 0.000 1.037 50 S CB -1.497 61.654 63.200 -0.082 0.000 0.956 50 S HN 0.443 nan 8.310 nan 0.000 0.428 51 T N -1.748 112.736 114.554 -0.117 0.000 3.085 51 T HA 0.097 4.447 4.350 0.000 0.000 0.263 51 T C 0.579 175.234 174.700 -0.074 0.000 1.127 51 T CA 0.787 62.839 62.100 -0.080 0.000 1.103 51 T CB -0.755 68.068 68.868 -0.075 0.000 0.921 51 T HN 0.452 nan 8.240 nan 0.000 0.510 52 D N 1.470 121.783 120.400 -0.146 0.000 2.746 52 D HA -0.143 4.497 4.640 0.000 0.000 0.236 52 D C -0.688 175.641 176.300 0.049 0.000 1.129 52 D CA 0.635 54.612 54.000 -0.039 0.000 0.691 52 D CB -1.498 39.355 40.800 0.090 0.000 1.077 52 D HN 0.791 nan 8.370 nan 0.000 0.432 53 E N -0.038 120.115 120.200 -0.078 0.000 2.244 53 E HA 0.468 4.818 4.350 0.000 0.000 0.266 53 E C -0.081 176.574 176.600 0.092 0.000 0.914 53 E CA -1.034 55.381 56.400 0.025 0.000 0.794 53 E CB 0.910 30.599 29.700 -0.019 0.000 1.210 53 E HN 0.087 nan 8.360 nan 0.000 0.414 54 N N 1.250 120.038 118.700 0.146 0.000 2.437 54 N HA 0.200 4.940 4.740 0.000 0.000 0.259 54 N C -1.160 174.403 175.510 0.088 0.000 0.983 54 N CA -0.219 52.932 53.050 0.169 0.000 0.937 54 N CB 1.644 40.218 38.487 0.144 0.000 1.122 54 N HN 0.131 nan 8.380 nan 0.000 0.499 55 V N 4.096 124.054 119.914 0.074 0.000 2.348 55 V HA 0.359 4.479 4.120 0.000 0.000 0.270 55 V C 0.300 176.434 176.094 0.066 0.000 1.037 55 V CA -0.364 61.965 62.300 0.048 0.000 0.872 55 V CB 0.506 32.343 31.823 0.023 0.000 1.002 55 V HN 0.517 nan 8.190 nan 0.000 0.464 56 M N 6.133 125.772 119.600 0.065 0.000 2.167 56 M HA 0.466 4.946 4.480 0.000 0.000 0.333 56 M C -0.701 175.656 176.300 0.095 0.000 1.030 56 M CA -0.205 55.147 55.300 0.086 0.000 0.963 56 M CB 1.860 34.509 32.600 0.080 0.000 1.589 56 M HN 0.409 nan 8.290 nan 0.000 0.431 57 L N 6.248 127.551 121.223 0.134 0.000 2.272 57 L HA 0.482 4.822 4.340 0.000 0.000 0.284 57 L C -1.261 175.761 176.870 0.253 0.000 1.045 57 L CA -0.468 54.458 54.840 0.143 0.000 0.842 57 L CB 0.394 42.506 42.059 0.088 0.000 1.224 57 L HN 0.774 nan 8.230 nan 0.000 0.430 58 L N 5.486 126.850 121.223 0.234 0.000 2.283 58 L HA 0.314 4.654 4.340 0.000 0.000 0.287 58 L C 0.853 177.937 176.870 0.356 0.000 1.073 58 L CA -0.245 54.779 54.840 0.307 0.000 0.822 58 L CB 0.771 43.060 42.059 0.382 0.000 1.186 58 L HN 0.585 nan 8.230 nan 0.000 0.436 59 T N -0.625 114.143 114.554 0.356 0.000 2.870 59 T HA 0.560 4.910 4.350 0.000 0.000 0.277 59 T C 0.358 175.189 174.700 0.218 0.000 1.000 59 T CA -0.640 61.649 62.100 0.315 0.000 0.982 59 T CB 1.735 70.814 68.868 0.351 0.000 1.249 59 T HN 0.545 nan 8.240 nan 0.000 0.589 60 S N -0.089 115.704 115.700 0.155 0.000 2.681 60 S HA 0.385 4.855 4.470 0.000 0.000 0.270 60 S C -0.048 174.577 174.600 0.041 0.000 1.209 60 S CA -0.695 57.526 58.200 0.034 0.000 0.988 60 S CB 0.330 63.526 63.200 -0.008 0.000 1.006 60 S HN 0.842 nan 8.310 nan 0.000 0.558 61 D N 0.480 120.850 120.400 -0.050 0.000 2.362 61 D HA 0.403 5.043 4.640 0.000 0.000 0.238 61 D C 0.448 176.566 176.300 -0.303 0.000 1.212 61 D CA 0.361 54.299 54.000 -0.103 0.000 0.902 61 D CB 0.543 41.282 40.800 -0.102 0.000 1.180 61 D HN 0.863 nan 8.370 nan 0.000 0.445 62 A N 2.143 124.700 122.820 -0.438 0.000 2.466 62 A HA 0.283 4.603 4.320 0.000 0.000 0.238 62 A C -1.483 175.839 177.584 -0.437 0.000 1.074 62 A CA -0.613 50.916 52.037 -0.846 0.000 0.774 62 A CB 0.042 18.771 19.000 -0.451 0.000 1.015 62 A HN 0.647 nan 8.150 nan 0.000 0.498 63 P HA 0.095 nan 4.420 nan 0.000 0.268 63 P C 0.650 177.712 177.300 -0.396 0.000 1.329 63 P CA 0.246 63.062 63.100 -0.473 0.000 0.899 63 P CB 0.533 32.147 31.700 -0.143 0.000 1.378 64 E N 0.435 120.434 120.200 -0.335 0.000 2.016 64 E HA -0.159 4.191 4.350 0.000 0.000 0.190 64 E C -0.139 176.491 176.600 0.050 0.000 0.985 64 E CA 0.664 57.004 56.400 -0.101 0.000 0.802 64 E CB -0.266 29.392 29.700 -0.070 0.000 0.762 64 E HN 0.026 nan 8.360 nan 0.000 0.448 65 Y N -0.160 120.168 120.300 0.047 0.000 3.589 65 Y HA -0.246 4.304 4.550 0.000 0.000 0.218 65 Y C 0.013 175.949 175.900 0.059 0.000 1.234 65 Y CA 0.938 59.079 58.100 0.069 0.000 1.576 65 Y CB -2.196 36.293 38.460 0.048 0.000 1.487 65 Y HN 0.035 nan 8.280 nan 0.000 0.616 66 K N 2.054 122.560 120.400 0.176 0.000 2.379 66 K HA 0.260 4.580 4.320 0.000 0.000 0.284 66 K C -2.475 174.229 176.600 0.173 0.000 1.044 66 K CA -1.560 54.812 56.287 0.141 0.000 0.974 66 K CB 0.687 33.247 32.500 0.101 0.000 0.962 66 K HN -0.106 nan 8.250 nan 0.000 0.474 67 P HA -0.065 nan 4.420 nan 0.000 0.264 67 P C -1.010 176.433 177.300 0.238 0.000 1.193 67 P CA 0.021 63.220 63.100 0.165 0.000 0.763 67 P CB 0.364 32.119 31.700 0.092 0.000 0.810 68 W N 5.077 126.407 121.300 0.049 0.000 3.283 68 W HA 0.557 5.217 4.660 0.000 0.000 0.235 68 W C -0.660 175.879 176.519 0.033 0.000 1.123 68 W CA 0.777 58.145 57.345 0.039 0.000 1.534 68 W CB 0.533 30.018 29.460 0.042 0.000 0.839 68 W HN 0.394 nan 8.180 nan 0.000 0.734 69 A N 1.080 123.855 122.820 -0.074 0.000 2.604 69 A HA 0.593 4.913 4.320 0.000 0.000 0.295 69 A C -2.447 175.093 177.584 -0.072 0.000 1.067 69 A CA -0.568 51.296 52.037 -0.289 0.000 0.683 69 A CB 1.068 19.691 19.000 -0.628 0.000 1.281 69 A HN 0.245 nan 8.150 nan 0.000 0.407 70 L N 1.271 122.442 121.223 -0.086 0.000 2.365 70 L HA 0.842 5.182 4.340 0.000 0.000 0.273 70 L C -1.341 175.509 176.870 -0.033 0.000 1.000 70 L CA -0.443 54.382 54.840 -0.026 0.000 0.819 70 L CB 2.063 44.108 42.059 -0.025 0.000 1.284 70 L HN 0.549 nan 8.230 nan 0.000 0.418 71 V N 6.040 125.954 119.914 0.000 0.000 2.525 71 V HA 0.509 4.629 4.120 0.000 0.000 0.299 71 V C -0.588 175.514 176.094 0.014 0.000 1.034 71 V CA -0.536 61.764 62.300 0.001 0.000 0.863 71 V CB 1.797 33.629 31.823 0.016 0.000 0.999 71 V HN 0.502 nan 8.190 nan 0.000 0.423 72 I N 4.481 125.054 120.570 0.005 0.000 2.339 72 I HA 0.493 4.663 4.170 0.000 0.000 0.290 72 I C -0.101 176.024 176.117 0.015 0.000 0.994 72 I CA -0.280 61.026 61.300 0.010 0.000 1.191 72 I CB 1.565 39.565 38.000 -0.001 0.000 1.343 72 I HN 0.731 nan 8.210 nan 0.000 0.458 73 Q N 5.235 125.052 119.800 0.028 0.000 2.331 73 Q HA 0.345 4.685 4.340 0.000 0.000 0.267 73 Q C -1.052 174.970 176.000 0.037 0.000 1.006 73 Q CA -0.725 55.097 55.803 0.031 0.000 0.818 73 Q CB 2.150 30.912 28.738 0.040 0.000 1.276 73 Q HN 0.723 nan 8.270 nan 0.000 0.450 74 D N 1.317 121.734 120.400 0.028 0.000 2.411 74 D HA 0.113 4.753 4.640 0.000 0.000 0.251 74 D C 0.440 176.765 176.300 0.042 0.000 1.201 74 D CA -0.434 53.583 54.000 0.030 0.000 0.996 74 D CB 0.695 41.505 40.800 0.017 0.000 1.101 74 D HN 0.426 nan 8.370 nan 0.000 0.504 75 S N -0.587 115.140 115.700 0.045 0.000 2.440 75 S HA -0.213 4.257 4.470 0.000 0.000 0.240 75 S C 1.265 175.886 174.600 0.036 0.000 1.014 75 S CA 1.194 59.425 58.200 0.051 0.000 0.980 75 S CB -0.781 62.448 63.200 0.048 0.000 0.775 75 S HN 0.740 nan 8.310 nan 0.000 0.499 76 N N 0.084 118.800 118.700 0.027 0.000 2.276 76 N HA 0.151 4.891 4.740 0.000 0.000 0.212 76 N C 0.989 176.511 175.510 0.019 0.000 1.127 76 N CA 0.705 53.767 53.050 0.020 0.000 0.834 76 N CB 0.311 38.807 38.487 0.015 0.000 1.014 76 N HN 0.390 nan 8.380 nan 0.000 0.491 77 G N 0.789 109.603 108.800 0.023 0.000 2.184 77 G HA2 -0.345 3.615 3.960 0.000 0.000 0.264 77 G HA3 -0.345 3.615 3.960 0.000 0.000 0.264 77 G C -0.177 174.734 174.900 0.019 0.000 0.975 77 G CA 0.416 45.529 45.100 0.022 0.000 0.642 77 G HN 0.615 nan 8.290 nan 0.000 0.536 78 E N 0.847 121.057 120.200 0.016 0.000 2.316 78 E HA 0.288 4.638 4.350 0.000 0.000 0.275 78 E C -0.102 176.505 176.600 0.012 0.000 1.029 78 E CA -0.609 55.798 56.400 0.012 0.000 0.871 78 E CB 0.211 29.916 29.700 0.009 0.000 1.022 78 E HN 0.310 nan 8.360 nan 0.000 0.418 79 N N 3.217 121.922 118.700 0.009 0.000 2.492 79 N HA 0.296 5.036 4.740 0.000 0.000 0.289 79 N C -1.277 174.231 175.510 -0.002 0.000 1.133 79 N CA -0.430 52.624 53.050 0.006 0.000 0.961 79 N CB 1.268 39.760 38.487 0.007 0.000 1.186 79 N HN 0.264 nan 8.380 nan 0.000 0.493 80 K N 1.190 121.586 120.400 -0.007 0.000 2.604 80 K HA 0.500 4.820 4.320 0.000 0.000 0.247 80 K C -0.656 175.928 176.600 -0.026 0.000 0.956 80 K CA -0.073 56.204 56.287 -0.016 0.000 0.896 80 K CB 1.307 33.798 32.500 -0.014 0.000 1.131 80 K HN 0.414 nan 8.250 nan 0.000 0.440 81 I N 2.215 122.762 120.570 -0.039 0.000 2.353 81 I HA 0.334 4.504 4.170 0.000 0.000 0.293 81 I C -0.115 175.953 176.117 -0.083 0.000 0.992 81 I CA -0.631 60.630 61.300 -0.065 0.000 1.268 81 I CB 1.322 39.277 38.000 -0.075 0.000 1.387 81 I HN 0.380 nan 8.210 nan 0.000 0.478 82 K N 7.704 128.042 120.400 -0.103 0.000 2.656 82 K HA 0.382 4.702 4.320 0.000 0.000 0.241 82 K C -1.012 175.493 176.600 -0.159 0.000 0.967 82 K CA -0.718 55.506 56.287 -0.106 0.000 0.946 82 K CB 1.004 33.461 32.500 -0.071 0.000 1.164 82 K HN 0.511 nan 8.250 nan 0.000 0.459 83 M N 5.562 125.041 119.600 -0.201 0.000 2.246 83 M HA 0.167 4.647 4.480 0.000 0.000 0.350 83 M C -0.000 176.192 176.300 -0.180 0.000 1.406 83 M CA 0.216 55.344 55.300 -0.286 0.000 1.089 83 M CB -0.274 32.156 32.600 -0.284 0.000 1.782 83 M HN 0.499 nan 8.290 nan 0.000 0.457 84 L N 0.000 121.121 121.223 -0.170 0.000 2.949 84 L HA 0.000 4.340 4.340 0.000 0.000 0.249 84 L CA 0.000 54.795 54.840 -0.075 0.000 0.813 84 L CB 0.000 42.037 42.059 -0.036 0.000 0.961 84 L HN 0.000 nan 8.230 nan 0.000 0.502