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 2ugi_1_B 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 0.000 174.670 174.700 -0.050 0.000 1.109 2 T CA 0.000 62.116 62.100 0.026 0.000 1.349 2 T CB 0.000 68.906 68.868 0.064 0.000 0.612 3 N N 3.957 122.629 118.700 -0.046 0.000 2.419 3 N HA 0.407 5.147 4.740 0.000 0.000 0.264 3 N C 1.298 176.758 175.510 -0.085 0.000 1.031 3 N CA -0.687 52.322 53.050 -0.069 0.000 0.951 3 N CB 0.664 39.126 38.487 -0.043 0.000 1.101 3 N HN 0.617 nan 8.380 nan 0.000 0.488 4 L N 1.823 122.969 121.223 -0.129 0.000 2.179 4 L HA -0.075 4.265 4.340 0.000 0.000 0.208 4 L C 2.181 179.002 176.870 -0.083 0.000 1.096 4 L CA 0.814 55.568 54.840 -0.143 0.000 0.779 4 L CB -0.502 41.408 42.059 -0.248 0.000 0.922 4 L HN 0.590 nan 8.230 nan 0.000 0.443 5 S N -0.689 114.974 115.700 -0.062 0.000 2.399 5 S HA -0.194 4.277 4.470 0.000 0.000 0.231 5 S C 1.405 175.986 174.600 -0.031 0.000 1.022 5 S CA 1.460 59.637 58.200 -0.037 0.000 0.983 5 S CB -0.452 62.732 63.200 -0.028 0.000 0.803 5 S HN 0.367 nan 8.310 nan 0.000 0.480 6 D N 1.650 122.031 120.400 -0.032 0.000 2.149 6 D HA 0.112 4.752 4.640 0.000 0.000 0.201 6 D C 1.773 178.059 176.300 -0.023 0.000 0.972 6 D CA 1.026 55.011 54.000 -0.024 0.000 0.835 6 D CB -0.279 40.508 40.800 -0.021 0.000 0.966 6 D HN 0.463 nan 8.370 nan 0.000 0.476 7 I N 0.292 120.844 120.570 -0.029 0.000 2.315 7 I HA -0.163 4.007 4.170 0.000 0.000 0.248 7 I C 1.997 178.100 176.117 -0.023 0.000 1.117 7 I CA 0.784 62.069 61.300 -0.024 0.000 1.404 7 I CB -0.133 37.850 38.000 -0.029 0.000 1.071 7 I HN 0.034 nan 8.210 nan 0.000 0.419 8 I N 0.670 121.224 120.570 -0.026 0.000 2.546 8 I HA -0.217 3.953 4.170 0.000 0.000 0.255 8 I C 2.546 178.650 176.117 -0.021 0.000 1.163 8 I CA 1.108 62.395 61.300 -0.021 0.000 1.457 8 I CB -0.218 37.771 38.000 -0.018 0.000 1.092 8 I HN 0.281 nan 8.210 nan 0.000 0.434 9 E N 1.744 121.932 120.200 -0.020 0.000 2.112 9 E HA -0.235 4.115 4.350 0.000 0.000 0.190 9 E C 2.224 178.813 176.600 -0.018 0.000 0.979 9 E CA 1.033 57.422 56.400 -0.019 0.000 0.814 9 E CB 0.024 29.714 29.700 -0.017 0.000 0.762 9 E HN 0.227 nan 8.360 nan 0.000 0.460 10 K N -0.035 120.355 120.400 -0.017 0.000 2.097 10 K HA -0.174 4.146 4.320 0.000 0.000 0.206 10 K C 1.782 178.371 176.600 -0.018 0.000 1.049 10 K CA 1.458 57.736 56.287 -0.016 0.000 0.933 10 K CB 0.132 32.624 32.500 -0.014 0.000 0.717 10 K HN 0.106 nan 8.250 nan 0.000 0.442 11 E N -0.529 119.659 120.200 -0.020 0.000 2.075 11 E HA -0.068 4.282 4.350 0.000 0.000 0.190 11 E C 1.966 178.551 176.600 -0.025 0.000 0.969 11 E CA 1.698 58.084 56.400 -0.023 0.000 0.815 11 E CB 0.094 29.778 29.700 -0.026 0.000 0.776 11 E HN 0.511 nan 8.360 nan 0.000 0.457 12 T N -3.248 111.291 114.554 -0.025 0.000 3.014 12 T HA 0.278 4.628 4.350 0.000 0.000 0.250 12 T C 1.374 176.058 174.700 -0.026 0.000 1.060 12 T CA 0.653 62.736 62.100 -0.028 0.000 1.040 12 T CB 0.458 69.306 68.868 -0.033 0.000 0.971 12 T HN 0.213 nan 8.240 nan 0.000 0.497 13 G N 2.759 111.546 108.800 -0.023 0.000 2.246 13 G HA2 -0.226 3.734 3.960 0.000 0.000 0.273 13 G HA3 -0.226 3.734 3.960 0.000 0.000 0.273 13 G C -0.239 174.648 174.900 -0.021 0.000 1.055 13 G CA 0.387 45.475 45.100 -0.020 0.000 0.851 13 G HN 0.993 nan 8.290 nan 0.000 0.500 14 K N -1.173 119.213 120.400 -0.022 0.000 2.525 14 K HA 0.601 4.921 4.320 0.000 0.000 0.254 14 K C -0.645 175.945 176.600 -0.017 0.000 0.934 14 K CA -1.274 55.000 56.287 -0.021 0.000 0.802 14 K CB 1.635 34.117 32.500 -0.030 0.000 1.295 14 K HN 0.041 nan 8.250 nan 0.000 0.433 15 Q N 3.540 123.333 119.800 -0.013 0.000 2.381 15 Q HA 0.235 4.575 4.340 0.000 0.000 0.243 15 Q C -1.281 174.717 176.000 -0.003 0.000 1.154 15 Q CA 0.055 55.853 55.803 -0.008 0.000 0.899 15 Q CB 0.015 28.750 28.738 -0.006 0.000 1.396 15 Q HN 0.616 nan 8.270 nan 0.000 0.485 16 L N 3.294 124.516 121.223 -0.002 0.000 2.331 16 L HA 0.554 4.894 4.340 0.000 0.000 0.275 16 L C -0.500 176.379 176.870 0.015 0.000 1.022 16 L CA -1.484 53.361 54.840 0.009 0.000 0.812 16 L CB 1.945 44.009 42.059 0.009 0.000 1.257 16 L HN 0.246 nan 8.230 nan 0.000 0.435 17 V N 3.434 123.364 119.914 0.028 0.000 2.368 17 V HA 0.209 4.329 4.120 0.000 0.000 0.266 17 V C 0.278 176.393 176.094 0.035 0.000 1.045 17 V CA -0.351 61.965 62.300 0.026 0.000 0.899 17 V CB 0.871 32.712 31.823 0.029 0.000 1.006 17 V HN 0.382 nan 8.190 nan 0.000 0.470 18 I N 5.014 125.601 120.570 0.027 0.000 2.662 18 I HA 0.336 4.506 4.170 0.000 0.000 0.291 18 I C 0.592 176.738 176.117 0.048 0.000 1.046 18 I CA 0.469 61.794 61.300 0.042 0.000 1.361 18 I CB 0.839 38.856 38.000 0.030 0.000 1.429 18 I HN 0.656 nan 8.210 nan 0.000 0.558 19 Q N 2.966 122.805 119.800 0.066 0.000 2.572 19 Q HA 0.424 4.764 4.340 0.000 0.000 0.284 19 Q C -0.826 175.205 176.000 0.051 0.000 1.091 19 Q CA -1.173 54.660 55.803 0.049 0.000 0.840 19 Q CB 1.012 29.771 28.738 0.036 0.000 1.433 19 Q HN 0.379 nan 8.270 nan 0.000 0.471 20 E N 1.698 121.911 120.200 0.022 0.000 2.653 20 E HA -0.034 4.316 4.350 0.000 0.000 0.264 20 E C -0.353 176.216 176.600 -0.051 0.000 0.949 20 E CA 0.325 56.725 56.400 -0.000 0.000 0.953 20 E CB 0.311 30.009 29.700 -0.004 0.000 0.925 20 E HN 0.571 nan 8.360 nan 0.000 0.475 21 S N 2.486 118.121 115.700 -0.108 0.000 2.584 21 S HA 0.483 4.953 4.470 0.000 0.000 0.273 21 S C 0.386 174.909 174.600 -0.130 0.000 1.311 21 S CA -0.723 57.322 58.200 -0.258 0.000 1.034 21 S CB 0.793 63.778 63.200 -0.358 0.000 0.939 21 S HN 0.385 nan 8.310 nan 0.000 0.513 22 I N 2.793 123.287 120.570 -0.128 0.000 2.389 22 I HA 0.265 4.435 4.170 0.000 0.000 0.288 22 I C -0.348 175.738 176.117 -0.052 0.000 0.999 22 I CA -0.875 60.388 61.300 -0.062 0.000 1.129 22 I CB 1.641 39.618 38.000 -0.038 0.000 1.288 22 I HN 0.492 nan 8.210 nan 0.000 0.444 23 L N 7.556 128.760 121.223 -0.031 0.000 2.380 23 L HA 0.488 4.829 4.340 0.000 0.000 0.273 23 L C -0.646 176.216 176.870 -0.013 0.000 1.138 23 L CA 0.442 55.270 54.840 -0.019 0.000 0.832 23 L CB 0.928 42.979 42.059 -0.013 0.000 1.124 23 L HN 0.671 nan 8.230 nan 0.000 0.454 24 M N 5.828 125.421 119.600 -0.011 0.000 2.446 24 M HA 0.389 4.869 4.480 0.000 0.000 0.294 24 M C -0.759 175.527 176.300 -0.023 0.000 1.158 24 M CA -0.729 54.566 55.300 -0.007 0.000 0.899 24 M CB 2.510 35.117 32.600 0.012 0.000 1.687 24 M HN 0.385 nan 8.290 nan 0.000 0.455 25 L N 3.721 124.930 121.223 -0.023 0.000 2.436 25 L HA 0.229 4.569 4.340 0.000 0.000 0.265 25 L C -1.131 175.712 176.870 -0.045 0.000 1.168 25 L CA -1.495 53.323 54.840 -0.037 0.000 0.815 25 L CB 0.190 42.233 42.059 -0.027 0.000 1.109 25 L HN 0.459 nan 8.230 nan 0.000 0.462 26 P HA -0.160 nan 4.420 nan 0.000 0.221 26 P C 0.604 177.883 177.300 -0.034 0.000 1.145 26 P CA 1.244 64.288 63.100 -0.094 0.000 0.795 26 P CB 0.307 31.928 31.700 -0.130 0.000 0.775 27 E N 0.354 120.543 120.200 -0.019 0.000 2.230 27 E HA -0.080 4.270 4.350 0.000 0.000 0.192 27 E C 1.782 178.391 176.600 0.016 0.000 0.987 27 E CA 0.702 57.103 56.400 0.002 0.000 0.841 27 E CB -0.645 29.054 29.700 -0.002 0.000 0.783 27 E HN 0.438 nan 8.360 nan 0.000 0.481 28 E N 0.184 120.391 120.200 0.012 0.000 2.478 28 E HA -0.036 4.314 4.350 0.000 0.000 0.198 28 E C 1.002 177.628 176.600 0.044 0.000 1.046 28 E CA 0.446 56.860 56.400 0.022 0.000 0.870 28 E CB 0.380 30.088 29.700 0.014 0.000 0.818 28 E HN 0.096 nan 8.360 nan 0.000 0.527 29 V N 0.352 120.302 119.914 0.060 0.000 3.570 29 V HA -0.042 4.078 4.120 0.000 0.000 0.257 29 V C 1.722 177.902 176.094 0.144 0.000 1.272 29 V CA 0.273 62.642 62.300 0.116 0.000 1.079 29 V CB 0.170 32.088 31.823 0.159 0.000 0.829 29 V HN 0.115 nan 8.190 nan 0.000 0.454 30 E N 0.815 121.082 120.200 0.111 0.000 2.048 30 E HA -0.356 3.994 4.350 0.000 0.000 0.202 30 E C 2.064 178.718 176.600 0.090 0.000 1.021 30 E CA 2.127 58.594 56.400 0.111 0.000 0.825 30 E CB -0.084 29.658 29.700 0.069 0.000 0.756 30 E HN 0.550 nan 8.360 nan 0.000 0.454 31 E N 0.647 120.885 120.200 0.064 0.000 2.048 31 E HA -0.208 4.142 4.350 0.000 0.000 0.202 31 E C 2.054 178.681 176.600 0.045 0.000 1.021 31 E CA 1.651 58.079 56.400 0.047 0.000 0.825 31 E CB -0.323 29.399 29.700 0.037 0.000 0.756 31 E HN 0.086 nan 8.360 nan 0.000 0.454 32 V N 0.653 120.598 119.914 0.051 0.000 2.343 32 V HA -0.222 3.898 4.120 0.000 0.000 0.247 32 V C 2.259 178.371 176.094 0.031 0.000 1.051 32 V CA 1.626 63.950 62.300 0.040 0.000 1.036 32 V CB -0.454 31.397 31.823 0.046 0.000 0.654 32 V HN 0.337 nan 8.190 nan 0.000 0.451 33 I N 0.099 120.701 120.570 0.052 0.000 2.716 33 I HA 0.149 4.319 4.170 0.000 0.000 0.259 33 I C 2.026 178.149 176.117 0.009 0.000 1.172 33 I CA 1.453 62.761 61.300 0.013 0.000 1.478 33 I CB -1.379 36.645 38.000 0.040 0.000 1.104 33 I HN 0.529 nan 8.210 nan 0.000 0.439 34 G N 2.057 110.886 108.800 0.049 0.000 2.143 34 G HA2 -0.245 3.715 3.960 0.000 0.000 0.249 34 G HA3 -0.245 3.715 3.960 0.000 0.000 0.249 34 G C 0.150 175.093 174.900 0.071 0.000 0.981 34 G CA 0.053 45.179 45.100 0.043 0.000 0.665 34 G HN 0.419 nan 8.290 nan 0.000 0.528 35 N N -0.504 118.278 118.700 0.137 0.000 2.452 35 N HA 0.286 5.026 4.740 0.000 0.000 0.277 35 N C -1.154 174.571 175.510 0.359 0.000 1.078 35 N CA -0.688 52.499 53.050 0.228 0.000 0.947 35 N CB 1.886 40.516 38.487 0.238 0.000 1.655 35 N HN 0.327 nan 8.380 nan 0.000 0.490 36 K N 2.723 123.262 120.400 0.232 0.000 2.211 36 K HA 0.447 4.767 4.320 0.000 0.000 0.275 36 K C -2.268 174.344 176.600 0.020 0.000 1.024 36 K CA -1.271 55.084 56.287 0.113 0.000 0.887 36 K CB 1.089 33.617 32.500 0.047 0.000 1.084 36 K HN 0.264 nan 8.250 nan 0.000 0.463 37 P HA 0.153 nan 4.420 nan 0.000 0.278 37 P C -0.452 176.638 177.300 -0.350 0.000 1.258 37 P CA -0.271 62.433 63.100 -0.661 0.000 0.811 37 P CB 1.118 31.951 31.700 -1.446 0.000 1.063 38 E N -0.332 119.685 120.200 -0.306 0.000 2.216 38 E HA 0.010 4.360 4.350 0.000 0.000 0.192 38 E C 0.526 177.022 176.600 -0.173 0.000 0.988 38 E CA 0.799 57.094 56.400 -0.176 0.000 0.834 38 E CB 0.179 29.809 29.700 -0.117 0.000 0.772 38 E HN 0.401 nan 8.360 nan 0.000 0.479 39 S N -0.122 115.439 115.700 -0.231 0.000 2.786 39 S HA 0.256 4.726 4.470 0.000 0.000 0.302 39 S C -0.589 173.897 174.600 -0.190 0.000 1.080 39 S CA -0.910 57.185 58.200 -0.176 0.000 0.925 39 S CB 0.924 64.034 63.200 -0.151 0.000 1.325 39 S HN -0.047 nan 8.310 nan 0.000 0.576 40 D N 1.101 121.421 120.400 -0.134 0.000 2.264 40 D HA 0.534 5.174 4.640 0.000 0.000 0.249 40 D C -0.353 175.884 176.300 -0.105 0.000 1.070 40 D CA -0.225 53.710 54.000 -0.107 0.000 0.912 40 D CB 0.736 41.496 40.800 -0.067 0.000 1.193 40 D HN 0.361 nan 8.370 nan 0.000 0.427 41 I N -1.414 119.108 120.570 -0.080 0.000 2.797 41 I HA 0.499 4.669 4.170 0.000 0.000 0.307 41 I C -0.901 175.234 176.117 0.030 0.000 1.033 41 I CA -0.843 60.447 61.300 -0.016 0.000 1.071 41 I CB 1.206 39.209 38.000 0.006 0.000 1.255 41 I HN 0.112 nan 8.210 nan 0.000 0.445 42 L N 4.302 125.577 121.223 0.086 0.000 2.329 42 L HA 0.659 4.999 4.340 0.000 0.000 0.279 42 L C -0.898 175.951 176.870 -0.034 0.000 1.014 42 L CA -1.139 53.702 54.840 0.001 0.000 0.814 42 L CB 1.978 44.069 42.059 0.053 0.000 1.257 42 L HN 0.435 nan 8.230 nan 0.000 0.424 43 V N 2.421 122.249 119.914 -0.142 0.000 2.328 43 V HA 0.313 4.433 4.120 0.000 0.000 0.278 43 V C -0.238 175.731 176.094 -0.208 0.000 1.021 43 V CA -0.662 61.601 62.300 -0.062 0.000 0.838 43 V CB 0.817 32.642 31.823 0.002 0.000 0.999 43 V HN 0.577 nan 8.190 nan 0.000 0.447 44 H N 2.551 121.654 119.070 0.055 0.000 2.519 44 H HA 0.439 4.995 4.556 0.000 0.000 0.316 44 H C 0.020 175.369 175.328 0.035 0.000 1.065 44 H CA -0.205 55.863 56.048 0.033 0.000 1.264 44 H CB 2.193 31.966 29.762 0.019 0.000 1.413 44 H HN 0.579 nan 8.280 nan 0.000 0.465 45 T N 1.486 116.105 114.554 0.108 0.000 2.952 45 T HA 0.746 5.096 4.350 0.000 0.000 0.286 45 T C -0.577 174.177 174.700 0.090 0.000 1.024 45 T CA -0.263 61.891 62.100 0.089 0.000 1.029 45 T CB 1.290 70.196 68.868 0.064 0.000 1.094 45 T HN 0.848 nan 8.240 nan 0.000 0.515 46 A N 1.398 124.277 122.820 0.098 0.000 2.511 46 A HA 0.684 5.004 4.320 0.000 0.000 0.293 46 A C -2.266 175.425 177.584 0.178 0.000 1.098 46 A CA -0.644 51.459 52.037 0.111 0.000 0.643 46 A CB 0.928 19.971 19.000 0.073 0.000 1.302 46 A HN 0.872 nan 8.150 nan 0.000 0.446 47 Y N 0.573 120.879 120.300 0.009 0.000 2.401 47 Y HA 0.534 5.084 4.550 -0.000 0.000 0.330 47 Y C -1.427 174.475 175.900 0.004 0.000 1.071 47 Y CA -0.661 57.443 58.100 0.006 0.000 1.049 47 Y CB 1.784 40.248 38.460 0.006 0.000 1.239 47 Y HN 0.757 nan 8.280 nan 0.000 0.437 48 D N 4.175 124.267 120.400 -0.514 0.000 2.232 48 D HA 0.204 4.844 4.640 0.000 0.000 0.242 48 D C 0.423 176.450 176.300 -0.455 0.000 1.093 48 D CA 0.020 53.816 54.000 -0.340 0.000 0.845 48 D CB 1.398 42.053 40.800 -0.242 0.000 1.124 48 D HN 0.725 nan 8.370 nan 0.000 0.467 49 E N 1.555 121.672 120.200 -0.139 0.000 2.122 49 E HA -0.088 4.262 4.350 0.000 0.000 0.190 49 E C 1.799 178.378 176.600 -0.035 0.000 0.977 49 E CA 0.586 56.978 56.400 -0.012 0.000 0.820 49 E CB -0.056 29.691 29.700 0.079 0.000 0.770 49 E HN 0.571 nan 8.360 nan 0.000 0.462 50 S N 0.890 116.561 115.700 -0.048 0.000 2.423 50 S HA -0.113 4.357 4.470 0.000 0.000 0.231 50 S C 2.119 176.689 174.600 -0.051 0.000 1.014 50 S CA 1.724 59.902 58.200 -0.037 0.000 0.965 50 S CB -0.475 62.706 63.200 -0.031 0.000 0.785 50 S HN 0.326 nan 8.310 nan 0.000 0.495 51 T N -2.996 111.504 114.554 -0.090 0.000 2.971 51 T HA 0.262 4.612 4.350 0.000 0.000 0.252 51 T C 0.132 174.764 174.700 -0.113 0.000 1.022 51 T CA 0.409 62.455 62.100 -0.090 0.000 0.980 51 T CB -0.390 68.421 68.868 -0.095 0.000 1.044 51 T HN 0.280 nan 8.240 nan 0.000 0.501 52 D N 1.165 121.452 120.400 -0.189 0.000 2.760 52 D HA -0.116 4.524 4.640 0.000 0.000 0.244 52 D C -0.811 175.332 176.300 -0.262 0.000 1.096 52 D CA 0.533 54.416 54.000 -0.195 0.000 0.716 52 D CB -1.115 39.679 40.800 -0.010 0.000 1.075 52 D HN 0.740 nan 8.370 nan 0.000 0.434 53 E N 0.274 120.189 120.200 -0.475 0.000 2.222 53 E HA 0.381 4.731 4.350 0.000 0.000 0.267 53 E C -0.397 176.009 176.600 -0.323 0.000 0.884 53 E CA -1.062 55.162 56.400 -0.294 0.000 0.764 53 E CB 1.054 30.647 29.700 -0.179 0.000 1.169 53 E HN 0.129 nan 8.360 nan 0.000 0.413 54 N N 1.644 120.314 118.700 -0.051 0.000 2.444 54 N HA 0.189 4.929 4.740 0.000 0.000 0.271 54 N C -0.957 174.567 175.510 0.024 0.000 1.069 54 N CA -0.024 53.078 53.050 0.087 0.000 0.965 54 N CB 1.485 40.058 38.487 0.143 0.000 1.092 54 N HN 0.129 nan 8.380 nan 0.000 0.476 55 V N 3.799 123.734 119.914 0.034 0.000 2.513 55 V HA 0.479 4.599 4.120 0.000 0.000 0.299 55 V C 0.125 176.247 176.094 0.048 0.000 1.035 55 V CA -0.520 61.792 62.300 0.019 0.000 0.889 55 V CB 1.552 33.376 31.823 0.001 0.000 0.988 55 V HN 0.551 nan 8.190 nan 0.000 0.440 56 M N 5.542 125.167 119.600 0.043 0.000 2.151 56 M HA 0.484 4.964 4.480 0.000 0.000 0.290 56 M C -1.420 174.922 176.300 0.070 0.000 0.965 56 M CA -0.518 54.821 55.300 0.065 0.000 0.930 56 M CB 2.111 34.747 32.600 0.060 0.000 1.560 56 M HN 0.482 nan 8.290 nan 0.000 0.438 57 L N 5.201 126.491 121.223 0.112 0.000 2.276 57 L HA 0.536 4.876 4.340 0.000 0.000 0.286 57 L C -1.447 175.557 176.870 0.225 0.000 1.024 57 L CA -0.334 54.580 54.840 0.123 0.000 0.826 57 L CB 0.659 42.767 42.059 0.081 0.000 1.211 57 L HN 0.547 nan 8.230 nan 0.000 0.422 58 L N 5.047 126.395 121.223 0.208 0.000 2.292 58 L HA 0.609 4.949 4.340 0.000 0.000 0.284 58 L C 0.550 177.633 176.870 0.356 0.000 1.065 58 L CA -0.027 55.002 54.840 0.316 0.000 0.806 58 L CB 1.021 43.320 42.059 0.401 0.000 1.175 58 L HN 0.835 nan 8.230 nan 0.000 0.431 59 T N -0.840 113.933 114.554 0.365 0.000 2.804 59 T HA 0.603 4.953 4.350 0.000 0.000 0.290 59 T C 0.113 174.955 174.700 0.237 0.000 1.099 59 T CA -0.595 61.693 62.100 0.314 0.000 1.011 59 T CB 1.700 70.750 68.868 0.305 0.000 1.291 59 T HN 0.516 nan 8.240 nan 0.000 0.523 60 S N 0.162 115.959 115.700 0.161 0.000 2.655 60 S HA 0.465 4.935 4.470 0.000 0.000 0.265 60 S C -0.094 174.534 174.600 0.048 0.000 1.240 60 S CA -0.636 57.589 58.200 0.041 0.000 0.986 60 S CB 0.451 63.642 63.200 -0.017 0.000 0.985 60 S HN 0.825 nan 8.310 nan 0.000 0.562 61 D N 0.270 120.645 120.400 -0.041 0.000 2.398 61 D HA 0.477 5.117 4.640 0.000 0.000 0.247 61 D C 0.498 176.598 176.300 -0.333 0.000 1.227 61 D CA -0.033 53.921 54.000 -0.077 0.000 0.980 61 D CB 0.882 41.644 40.800 -0.064 0.000 1.106 61 D HN 0.851 nan 8.370 nan 0.000 0.493 62 A N 1.008 123.570 122.820 -0.430 0.000 2.507 62 A HA 0.200 4.520 4.320 0.000 0.000 0.235 62 A C -1.324 176.032 177.584 -0.380 0.000 1.070 62 A CA -0.454 51.154 52.037 -0.715 0.000 0.768 62 A CB -0.161 18.675 19.000 -0.274 0.000 1.011 62 A HN 0.595 nan 8.150 nan 0.000 0.502 63 P HA 0.020 nan 4.420 nan 0.000 0.239 63 P C 0.738 177.780 177.300 -0.430 0.000 1.188 63 P CA 0.636 63.519 63.100 -0.363 0.000 0.794 63 P CB 0.295 31.921 31.700 -0.124 0.000 0.937 64 E N -0.021 119.982 120.200 -0.329 0.000 2.023 64 E HA -0.195 4.155 4.350 0.000 0.000 0.196 64 E C -0.021 176.558 176.600 -0.035 0.000 1.003 64 E CA 1.076 57.388 56.400 -0.148 0.000 0.809 64 E CB -0.619 29.025 29.700 -0.093 0.000 0.755 64 E HN 0.168 nan 8.360 nan 0.000 0.449 65 Y N -0.149 120.172 120.300 0.035 0.000 3.929 65 Y HA -0.236 4.314 4.550 -0.000 0.000 0.225 65 Y C 0.271 176.192 175.900 0.036 0.000 1.200 65 Y CA 0.648 58.774 58.100 0.043 0.000 1.791 65 Y CB -2.193 36.277 38.460 0.016 0.000 1.561 65 Y HN -0.002 nan 8.280 nan 0.000 0.657 66 K N 3.339 123.820 120.400 0.135 0.000 2.402 66 K HA 0.135 4.455 4.320 0.000 0.000 0.285 66 K C -2.138 174.555 176.600 0.155 0.000 1.054 66 K CA -1.374 54.983 56.287 0.117 0.000 1.001 66 K CB 0.582 33.130 32.500 0.080 0.000 0.946 66 K HN 0.022 nan 8.250 nan 0.000 0.473 67 P HA -0.128 nan 4.420 nan 0.000 0.264 67 P C -0.769 176.665 177.300 0.223 0.000 1.183 67 P CA 0.180 63.371 63.100 0.151 0.000 0.763 67 P CB 0.457 32.203 31.700 0.076 0.000 0.807 68 W N 4.107 125.431 121.300 0.040 0.000 3.231 68 W HA 0.521 5.181 4.660 0.000 0.000 0.234 68 W C -0.743 175.793 176.519 0.029 0.000 1.099 68 W CA 0.887 58.252 57.345 0.033 0.000 1.467 68 W CB 0.643 30.125 29.460 0.037 0.000 0.800 68 W HN 0.538 nan 8.180 nan 0.000 0.739 69 A N 1.412 124.118 122.820 -0.190 0.000 2.610 69 A HA 0.639 4.959 4.320 0.000 0.000 0.291 69 A C -2.423 175.082 177.584 -0.132 0.000 1.086 69 A CA -0.543 51.269 52.037 -0.375 0.000 0.677 69 A CB 1.371 19.930 19.000 -0.735 0.000 1.278 69 A HN 0.180 nan 8.150 nan 0.000 0.414 70 L N 1.954 123.096 121.223 -0.135 0.000 2.491 70 L HA 0.611 4.951 4.340 0.000 0.000 0.267 70 L C -1.521 175.311 176.870 -0.062 0.000 0.971 70 L CA -0.335 54.468 54.840 -0.062 0.000 0.857 70 L CB 1.256 43.283 42.059 -0.052 0.000 1.226 70 L HN 0.558 nan 8.230 nan 0.000 0.408 71 V N 6.099 125.994 119.914 -0.031 0.000 2.483 71 V HA 0.572 4.692 4.120 0.000 0.000 0.295 71 V C 0.158 176.245 176.094 -0.011 0.000 1.035 71 V CA -0.502 61.784 62.300 -0.023 0.000 0.896 71 V CB 2.204 34.025 31.823 -0.004 0.000 0.986 71 V HN 0.560 nan 8.190 nan 0.000 0.447 72 I N 3.937 124.497 120.570 -0.017 0.000 2.466 72 I HA 0.451 4.621 4.170 0.000 0.000 0.289 72 I C -0.447 175.663 176.117 -0.012 0.000 1.026 72 I CA -0.367 60.922 61.300 -0.017 0.000 1.078 72 I CB 2.009 39.990 38.000 -0.031 0.000 1.249 72 I HN 0.624 nan 8.210 nan 0.000 0.429 73 Q N 5.784 125.583 119.800 -0.002 0.000 2.333 73 Q HA 0.248 4.588 4.340 0.000 0.000 0.265 73 Q C -1.032 174.969 176.000 0.001 0.000 0.989 73 Q CA -0.854 54.954 55.803 0.007 0.000 0.842 73 Q CB 1.760 30.514 28.738 0.027 0.000 1.262 73 Q HN 0.690 nan 8.270 nan 0.000 0.451 74 D N 1.369 121.767 120.400 -0.004 0.000 2.447 74 D HA -0.036 4.604 4.640 0.000 0.000 0.265 74 D C 0.840 177.147 176.300 0.013 0.000 1.250 74 D CA -0.188 53.806 54.000 -0.009 0.000 1.046 74 D CB 0.424 41.215 40.800 -0.013 0.000 1.095 74 D HN 0.470 nan 8.370 nan 0.000 0.555 75 S N -0.733 114.975 115.700 0.012 0.000 2.387 75 S HA -0.253 4.217 4.470 0.000 0.000 0.230 75 S C 1.192 175.809 174.600 0.028 0.000 1.035 75 S CA 1.685 59.904 58.200 0.031 0.000 1.014 75 S CB -0.858 62.356 63.200 0.023 0.000 0.836 75 S HN 0.538 nan 8.310 nan 0.000 0.466 76 N N 0.106 118.817 118.700 0.017 0.000 2.461 76 N HA 0.235 4.975 4.740 0.000 0.000 0.188 76 N C 1.014 176.533 175.510 0.016 0.000 1.134 76 N CA 0.380 53.439 53.050 0.015 0.000 0.878 76 N CB 0.043 38.535 38.487 0.009 0.000 0.972 76 N HN 0.568 nan 8.380 nan 0.000 0.456 77 G N 0.890 109.702 108.800 0.021 0.000 2.143 77 G HA2 -0.276 3.684 3.960 0.000 0.000 0.249 77 G HA3 -0.276 3.684 3.960 0.000 0.000 0.249 77 G C -0.324 174.585 174.900 0.015 0.000 0.981 77 G CA -0.218 44.895 45.100 0.021 0.000 0.665 77 G HN 0.386 nan 8.290 nan 0.000 0.528 78 E N 0.797 121.003 120.200 0.010 0.000 2.197 78 E HA 0.371 4.721 4.350 0.000 0.000 0.281 78 E C -0.144 176.456 176.600 0.001 0.000 0.995 78 E CA -0.810 55.593 56.400 0.005 0.000 0.808 78 E CB 0.696 30.396 29.700 0.001 0.000 1.093 78 E HN 0.255 nan 8.360 nan 0.000 0.394 79 N N 2.547 121.247 118.700 -0.000 0.000 2.515 79 N HA 0.210 4.951 4.740 0.000 0.000 0.279 79 N C -0.614 174.888 175.510 -0.013 0.000 1.164 79 N CA -0.198 52.849 53.050 -0.005 0.000 0.982 79 N CB 1.212 39.698 38.487 -0.002 0.000 1.170 79 N HN 0.329 nan 8.380 nan 0.000 0.474 80 K N 1.804 122.192 120.400 -0.020 0.000 2.668 80 K HA 0.370 4.690 4.320 0.000 0.000 0.246 80 K C -1.344 175.233 176.600 -0.038 0.000 0.976 80 K CA -0.448 55.822 56.287 -0.028 0.000 0.902 80 K CB 0.470 32.954 32.500 -0.028 0.000 1.172 80 K HN 0.361 nan 8.250 nan 0.000 0.452 81 I N 3.003 123.544 120.570 -0.049 0.000 2.488 81 I HA 0.385 4.555 4.170 0.000 0.000 0.299 81 I C -0.307 175.755 176.117 -0.091 0.000 0.984 81 I CA -0.183 61.073 61.300 -0.075 0.000 1.250 81 I CB 1.528 39.477 38.000 -0.085 0.000 1.389 81 I HN 0.451 nan 8.210 nan 0.000 0.488 82 K N 5.600 125.927 120.400 -0.121 0.000 2.553 82 K HA 0.499 4.819 4.320 0.000 0.000 0.250 82 K C -1.549 174.936 176.600 -0.192 0.000 0.953 82 K CA -0.756 55.455 56.287 -0.126 0.000 0.800 82 K CB 1.160 33.608 32.500 -0.088 0.000 1.243 82 K HN 0.374 nan 8.250 nan 0.000 0.435 83 M N 5.032 124.507 119.600 -0.208 0.000 2.180 83 M HA 0.318 4.798 4.480 0.000 0.000 0.358 83 M C -0.091 176.105 176.300 -0.174 0.000 1.233 83 M CA -0.325 54.803 55.300 -0.286 0.000 1.114 83 M CB 0.181 32.624 32.600 -0.261 0.000 1.594 83 M HN 0.543 nan 8.290 nan 0.000 0.467 84 L N 0.000 121.125 121.223 -0.164 0.000 2.949 84 L HA 0.000 4.340 4.340 0.000 0.000 0.249 84 L CA 0.000 54.800 54.840 -0.067 0.000 0.813 84 L CB 0.000 42.038 42.059 -0.035 0.000 0.961 84 L HN 0.000 nan 8.230 nan 0.000 0.502