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 1nmu_1_D DATA FIRST_RESID 3 DATA SEQUENCE PVKSQESINQ KLALVIKSGK YTLGYKSTVK SLRQGKSKLI IIAANTPVLR DATA SEQUENCE KSELEYYAML SKTKVYYFQG GNNELGTAVG KLFRVGVVSI LEAGDSDILT DATA SEQUENCE TLA 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 P HA 0.000 nan 4.420 nan 0.000 0.216 3 P C 0.000 177.324 177.300 0.040 0.000 1.155 3 P CA 0.000 63.135 63.100 0.058 0.000 0.800 3 P CB 0.000 31.745 31.700 0.074 0.000 0.726 4 V N -0.500 119.424 119.914 0.017 0.000 0.971 4 V HA -0.304 3.816 4.120 0.000 0.000 0.059 4 V C 0.554 176.639 176.094 -0.015 0.000 2.449 4 V CA 2.083 64.375 62.300 -0.014 0.000 3.363 4 V CB -2.122 29.693 31.823 -0.012 0.000 1.322 4 V HN 0.968 nan 8.190 nan 0.000 1.083 5 K N -0.435 119.991 120.400 0.042 0.000 1.158 5 K HA -0.165 4.155 4.320 0.000 0.000 0.761 5 K C 0.385 177.017 176.600 0.053 0.000 1.935 5 K CA 1.580 57.923 56.287 0.093 0.000 1.254 5 K CB -1.813 30.673 32.500 -0.023 0.000 2.305 5 K HN 1.631 nan 8.250 nan 0.000 0.429 6 S N -1.259 114.483 115.700 0.070 0.000 4.078 6 S HA 0.536 5.006 4.470 0.000 0.000 0.290 6 S C 0.331 174.925 174.600 -0.010 0.000 1.069 6 S CA 0.261 58.474 58.200 0.021 0.000 1.246 6 S CB 1.955 65.177 63.200 0.035 0.000 1.659 6 S HN 0.653 nan 8.310 nan 0.000 0.624 7 Q N -0.341 119.456 119.800 -0.005 0.000 2.237 7 Q HA 0.268 4.608 4.340 0.000 0.000 0.164 7 Q C 1.526 177.536 176.000 0.017 0.000 0.658 7 Q CA 0.290 56.070 55.803 -0.037 0.000 0.895 7 Q CB -0.210 28.474 28.738 -0.091 0.000 1.175 7 Q HN 0.706 nan 8.270 nan 0.000 0.355 8 E N 1.450 121.657 120.200 0.012 0.000 2.063 8 E HA -0.314 4.036 4.350 0.000 0.000 0.221 8 E C 1.802 178.419 176.600 0.029 0.000 1.052 8 E CA 2.737 59.149 56.400 0.020 0.000 0.891 8 E CB -0.040 29.666 29.700 0.011 0.000 0.792 8 E HN 0.334 nan 8.360 nan 0.000 0.482 9 S N 0.442 116.157 115.700 0.025 0.000 2.368 9 S HA -0.177 4.294 4.470 0.000 0.000 0.225 9 S C 2.099 176.714 174.600 0.024 0.000 1.030 9 S CA 1.174 59.384 58.200 0.018 0.000 0.999 9 S CB -0.561 62.644 63.200 0.010 0.000 0.844 9 S HN 0.331 nan 8.310 nan 0.000 0.459 10 I N 3.900 124.497 120.570 0.046 0.000 2.132 10 I HA -0.331 3.839 4.170 0.000 0.000 0.238 10 I C 2.252 178.413 176.117 0.074 0.000 1.012 10 I CA 2.070 63.408 61.300 0.063 0.000 1.288 10 I CB -2.336 35.771 38.000 0.179 0.000 0.997 10 I HN 0.318 nan 8.210 nan 0.000 0.402 11 N N 1.077 119.853 118.700 0.126 0.000 2.037 11 N HA -0.272 4.468 4.740 0.000 0.000 0.196 11 N C 1.716 177.239 175.510 0.022 0.000 1.034 11 N CA 2.075 55.185 53.050 0.100 0.000 0.861 11 N CB -0.569 37.984 38.487 0.110 0.000 1.039 11 N HN 0.686 nan 8.380 nan 0.000 0.427 12 Q N 0.327 120.134 119.800 0.011 0.000 2.297 12 Q HA 0.022 4.362 4.340 0.000 0.000 0.204 12 Q C 1.687 177.669 176.000 -0.031 0.000 0.962 12 Q CA 1.252 57.046 55.803 -0.014 0.000 0.879 12 Q CB -0.112 28.621 28.738 -0.009 0.000 0.947 12 Q HN 0.127 nan 8.270 nan 0.000 0.462 13 K N 0.999 121.382 120.400 -0.029 0.000 2.025 13 K HA -0.084 4.236 4.320 0.000 0.000 0.207 13 K C 1.703 178.259 176.600 -0.073 0.000 1.049 13 K CA 1.527 57.784 56.287 -0.050 0.000 0.933 13 K CB -0.333 32.133 32.500 -0.057 0.000 0.714 13 K HN 0.453 nan 8.250 nan 0.000 0.438 14 L N -1.638 119.538 121.223 -0.080 0.000 2.418 14 L HA 0.371 4.711 4.340 0.000 0.000 0.218 14 L C 1.992 178.779 176.870 -0.139 0.000 1.125 14 L CA 1.464 56.236 54.840 -0.112 0.000 0.835 14 L CB -1.006 40.989 42.059 -0.108 0.000 0.953 14 L HN 0.031 nan 8.230 nan 0.000 0.454 15 A N 0.682 123.440 122.820 -0.104 0.000 1.908 15 A HA -0.180 4.140 4.320 0.000 0.000 0.218 15 A C 2.269 179.777 177.584 -0.126 0.000 1.181 15 A CA 2.155 54.125 52.037 -0.112 0.000 0.627 15 A CB -0.936 18.022 19.000 -0.069 0.000 0.818 15 A HN 0.482 nan 8.150 nan 0.000 0.445 16 L N 0.189 121.352 121.223 -0.100 0.000 1.994 16 L HA -0.113 4.227 4.340 0.000 0.000 0.208 16 L C 2.391 179.191 176.870 -0.117 0.000 1.071 16 L CA 2.138 56.924 54.840 -0.089 0.000 0.745 16 L CB -0.712 41.309 42.059 -0.064 0.000 0.892 16 L HN 0.178 nan 8.230 nan 0.000 0.431 17 V N 0.409 120.244 119.914 -0.131 0.000 2.363 17 V HA -0.387 3.733 4.120 0.000 0.000 0.254 17 V C 2.543 178.495 176.094 -0.237 0.000 1.074 17 V CA 2.363 64.576 62.300 -0.146 0.000 1.069 17 V CB -0.941 30.795 31.823 -0.145 0.000 0.659 17 V HN 0.512 nan 8.190 nan 0.000 0.455 18 I N 0.545 120.885 120.570 -0.382 0.000 2.335 18 I HA -0.285 3.885 4.170 0.000 0.000 0.251 18 I C 2.423 178.396 176.117 -0.240 0.000 1.129 18 I CA 2.252 63.180 61.300 -0.620 0.000 1.402 18 I CB -0.407 37.274 38.000 -0.531 0.000 1.069 18 I HN 0.532 nan 8.210 nan 0.000 0.424 19 K N -0.026 120.297 120.400 -0.128 0.000 2.365 19 K HA 0.127 4.447 4.320 0.000 0.000 0.195 19 K C 2.032 178.620 176.600 -0.020 0.000 1.079 19 K CA 0.744 57.006 56.287 -0.042 0.000 0.979 19 K CB -0.147 32.330 32.500 -0.038 0.000 0.929 19 K HN 0.187 nan 8.250 nan 0.000 0.523 20 S N 0.825 116.503 115.700 -0.037 0.000 2.335 20 S HA 0.086 4.556 4.470 0.000 0.000 0.217 20 S C 1.216 175.816 174.600 -0.000 0.000 1.032 20 S CA 0.490 58.678 58.200 -0.020 0.000 0.985 20 S CB -0.516 62.665 63.200 -0.030 0.000 0.896 20 S HN 0.414 nan 8.310 nan 0.000 0.445 21 G N 0.395 109.198 108.800 0.004 0.000 3.042 21 G HA2 0.595 4.555 3.960 0.000 0.000 0.278 21 G HA3 0.595 4.555 3.960 0.000 0.000 0.278 21 G C -1.159 173.802 174.900 0.100 0.000 1.371 21 G CA -1.091 44.030 45.100 0.036 0.000 1.009 21 G HN 0.288 nan 8.290 nan 0.000 0.523 22 K N -0.979 119.490 120.400 0.114 0.000 2.149 22 K HA 0.490 4.810 4.320 0.000 0.000 0.245 22 K C -0.946 175.830 176.600 0.293 0.000 1.024 22 K CA 0.040 56.434 56.287 0.178 0.000 0.899 22 K CB 0.871 33.414 32.500 0.072 0.000 1.038 22 K HN 0.660 nan 8.250 nan 0.000 0.496 23 Y N -3.503 116.791 120.300 -0.010 0.000 2.765 23 Y HA 0.366 4.916 4.550 0.000 0.000 0.350 23 Y C -1.308 174.589 175.900 -0.005 0.000 1.196 23 Y CA -1.194 56.899 58.100 -0.011 0.000 1.119 23 Y CB 1.127 39.579 38.460 -0.013 0.000 1.368 23 Y HN 0.551 nan 8.280 nan 0.000 0.463 24 T N 3.338 117.820 114.554 -0.120 0.000 2.933 24 T HA 0.742 5.092 4.350 0.000 0.000 0.305 24 T C -1.867 172.804 174.700 -0.047 0.000 1.092 24 T CA -0.640 61.342 62.100 -0.196 0.000 1.008 24 T CB 0.837 69.631 68.868 -0.124 0.000 1.102 24 T HN 0.740 nan 8.240 nan 0.000 0.469 25 L N 2.508 123.706 121.223 -0.042 0.000 2.304 25 L HA 0.964 5.304 4.340 0.000 0.000 0.268 25 L C 1.115 177.999 176.870 0.023 0.000 1.010 25 L CA -0.145 54.724 54.840 0.048 0.000 0.813 25 L CB 0.399 42.543 42.059 0.141 0.000 1.315 25 L HN 1.216 nan 8.230 nan 0.000 0.445 26 G N -0.405 108.427 108.800 0.053 0.000 2.719 26 G HA2 -0.261 3.699 3.960 0.000 0.000 0.686 26 G HA3 -0.261 3.699 3.960 0.000 0.000 0.686 26 G C -0.247 174.698 174.900 0.075 0.000 1.201 26 G CA 0.189 45.322 45.100 0.056 0.000 0.768 26 G HN 0.787 nan 8.290 nan 0.000 0.629 27 Y N 2.071 122.370 120.300 -0.002 0.000 2.060 27 Y HA -0.117 4.433 4.550 0.000 0.000 0.276 27 Y C 2.800 178.701 175.900 0.001 0.000 1.127 27 Y CA 2.808 60.912 58.100 0.007 0.000 1.104 27 Y CB -0.169 38.299 38.460 0.012 0.000 0.983 27 Y HN 0.546 nan 8.280 nan 0.000 0.483 28 K N 0.617 121.130 120.400 0.189 0.000 2.034 28 K HA -0.214 4.106 4.320 0.000 0.000 0.214 28 K C 2.324 178.871 176.600 -0.088 0.000 1.051 28 K CA 1.973 58.288 56.287 0.046 0.000 0.931 28 K CB -1.356 31.219 32.500 0.126 0.000 0.715 28 K HN 0.593 nan 8.250 nan 0.000 0.446 29 S N 0.228 115.896 115.700 -0.054 0.000 2.400 29 S HA -0.134 4.336 4.470 0.000 0.000 0.232 29 S C 2.174 176.714 174.600 -0.101 0.000 1.025 29 S CA 1.834 59.990 58.200 -0.073 0.000 0.993 29 S CB -0.730 62.434 63.200 -0.059 0.000 0.808 29 S HN 0.242 nan 8.310 nan 0.000 0.478 30 T N 2.308 116.787 114.554 -0.125 0.000 2.770 30 T HA 0.018 4.368 4.350 0.000 0.000 0.263 30 T C 1.930 176.522 174.700 -0.180 0.000 1.039 30 T CA 1.387 63.407 62.100 -0.133 0.000 1.142 30 T CB -0.533 68.258 68.868 -0.128 0.000 0.868 30 T HN 0.311 nan 8.240 nan 0.000 0.435 31 V N 1.868 121.601 119.914 -0.302 0.000 2.469 31 V HA -0.181 3.940 4.120 0.000 0.000 0.251 31 V C 2.425 178.380 176.094 -0.232 0.000 1.064 31 V CA 1.600 63.718 62.300 -0.304 0.000 1.066 31 V CB -0.596 30.961 31.823 -0.443 0.000 0.667 31 V HN 0.440 nan 8.190 nan 0.000 0.461 32 K N 0.915 121.206 120.400 -0.182 0.000 2.031 32 K HA -0.180 4.140 4.320 0.000 0.000 0.205 32 K C 2.524 179.055 176.600 -0.115 0.000 1.049 32 K CA 1.720 57.923 56.287 -0.140 0.000 0.939 32 K CB -0.263 32.176 32.500 -0.102 0.000 0.717 32 K HN 0.604 nan 8.250 nan 0.000 0.438 33 S N 1.182 116.823 115.700 -0.098 0.000 2.383 33 S HA -0.178 4.292 4.470 0.000 0.000 0.229 33 S C 2.108 176.669 174.600 -0.066 0.000 1.030 33 S CA 1.215 59.372 58.200 -0.071 0.000 1.002 33 S CB -0.681 62.484 63.200 -0.058 0.000 0.829 33 S HN 0.311 nan 8.310 nan 0.000 0.467 34 L N 0.877 122.054 121.223 -0.078 0.000 1.976 34 L HA -0.037 4.303 4.340 0.000 0.000 0.209 34 L C 3.254 180.083 176.870 -0.070 0.000 1.071 34 L CA 1.672 56.479 54.840 -0.055 0.000 0.746 34 L CB -0.527 41.512 42.059 -0.032 0.000 0.890 34 L HN 0.254 nan 8.230 nan 0.000 0.432 35 R N -0.154 120.268 120.500 -0.129 0.000 2.105 35 R HA -0.201 4.139 4.340 0.000 0.000 0.239 35 R C 2.243 178.491 176.300 -0.086 0.000 1.135 35 R CA 1.489 57.506 56.100 -0.138 0.000 0.967 35 R CB -0.289 29.880 30.300 -0.218 0.000 0.861 35 R HN 0.517 nan 8.270 nan 0.000 0.442 36 Q N -0.823 118.931 119.800 -0.078 0.000 2.369 36 Q HA 0.021 4.361 4.340 0.000 0.000 0.206 36 Q C 0.945 176.920 176.000 -0.041 0.000 0.963 36 Q CA 0.655 56.425 55.803 -0.055 0.000 0.894 36 Q CB 0.460 29.166 28.738 -0.053 0.000 0.965 36 Q HN 0.581 nan 8.270 nan 0.000 0.475 37 G N 2.083 110.859 108.800 -0.040 0.000 2.160 37 G HA2 -0.345 3.615 3.960 0.000 0.000 0.251 37 G HA3 -0.345 3.615 3.960 0.000 0.000 0.251 37 G C 0.748 175.635 174.900 -0.022 0.000 1.008 37 G CA 0.983 46.067 45.100 -0.027 0.000 0.724 37 G HN 0.514 nan 8.290 nan 0.000 0.514 38 K N -0.491 119.894 120.400 -0.025 0.000 2.202 38 K HA 0.361 4.681 4.320 0.000 0.000 0.201 38 K C 1.570 178.162 176.600 -0.013 0.000 1.051 38 K CA 0.639 56.915 56.287 -0.019 0.000 0.977 38 K CB -0.005 32.481 32.500 -0.024 0.000 0.792 38 K HN 0.483 nan 8.250 nan 0.000 0.469 39 S N 0.495 116.185 115.700 -0.016 0.000 2.559 39 S HA 0.005 4.475 4.470 0.000 0.000 0.282 39 S C 0.636 175.236 174.600 0.000 0.000 1.336 39 S CA -0.234 57.961 58.200 -0.008 0.000 1.037 39 S CB 0.653 63.845 63.200 -0.013 0.000 0.853 39 S HN 0.280 nan 8.310 nan 0.000 0.523 40 K N 1.812 122.216 120.400 0.008 0.000 2.367 40 K HA 0.409 4.729 4.320 0.000 0.000 0.198 40 K C 0.094 176.704 176.600 0.016 0.000 1.132 40 K CA 0.280 56.572 56.287 0.010 0.000 0.941 40 K CB 0.014 32.519 32.500 0.009 0.000 1.052 40 K HN 0.649 nan 8.250 nan 0.000 0.507 41 L N 0.846 122.081 121.223 0.020 0.000 2.465 41 L HA 0.447 4.787 4.340 0.000 0.000 0.257 41 L C -1.734 175.156 176.870 0.033 0.000 0.988 41 L CA -0.844 54.015 54.840 0.032 0.000 0.827 41 L CB 2.068 44.144 42.059 0.028 0.000 1.397 41 L HN -0.166 nan 8.230 nan 0.000 0.410 42 I N 3.981 124.578 120.570 0.045 0.000 2.439 42 I HA 0.347 4.517 4.170 0.000 0.000 0.285 42 I C -0.645 175.500 176.117 0.047 0.000 1.021 42 I CA -0.379 60.937 61.300 0.026 0.000 1.091 42 I CB 1.644 39.640 38.000 -0.006 0.000 1.242 42 I HN 0.352 nan 8.210 nan 0.000 0.439 43 I N 7.481 128.089 120.570 0.064 0.000 2.315 43 I HA 0.395 4.565 4.170 0.000 0.000 0.291 43 I C 0.255 176.386 176.117 0.023 0.000 1.006 43 I CA -0.053 61.323 61.300 0.126 0.000 1.265 43 I CB 0.916 39.021 38.000 0.175 0.000 1.387 43 I HN 0.262 nan 8.210 nan 0.000 0.475 44 I N 5.266 125.812 120.570 -0.040 0.000 2.441 44 I HA 0.613 4.783 4.170 0.000 0.000 0.295 44 I C 0.382 176.539 176.117 0.065 0.000 0.994 44 I CA -0.961 60.298 61.300 -0.068 0.000 1.144 44 I CB 1.743 39.579 38.000 -0.273 0.000 1.314 44 I HN 0.612 nan 8.210 nan 0.000 0.445 45 A N 3.951 126.825 122.820 0.090 0.000 2.407 45 A HA 0.532 4.852 4.320 0.000 0.000 0.248 45 A C 1.250 178.940 177.584 0.177 0.000 1.082 45 A CA 0.373 52.516 52.037 0.177 0.000 0.785 45 A CB 0.595 19.667 19.000 0.119 0.000 1.020 45 A HN 0.981 nan 8.150 nan 0.000 0.489 46 A N 2.399 125.343 122.820 0.206 0.000 1.859 46 A HA -0.259 4.061 4.320 0.000 0.000 0.217 46 A C 1.841 179.496 177.584 0.119 0.000 1.198 46 A CA 2.440 54.569 52.037 0.152 0.000 0.629 46 A CB -1.236 17.829 19.000 0.109 0.000 0.830 46 A HN 1.112 nan 8.150 nan 0.000 0.446 47 N N -0.357 118.405 118.700 0.102 0.000 2.043 47 N HA -0.074 4.666 4.740 0.000 0.000 0.193 47 N C 0.488 176.044 175.510 0.077 0.000 1.037 47 N CA 1.306 54.403 53.050 0.078 0.000 0.851 47 N CB -1.742 36.786 38.487 0.068 0.000 1.027 47 N HN 0.242 nan 8.380 nan 0.000 0.422 48 T N 2.304 116.907 114.554 0.082 0.000 1.844 48 T HA -0.118 4.232 4.350 0.000 0.000 0.463 48 T C -2.323 172.415 174.700 0.064 0.000 1.016 48 T CA -0.087 62.057 62.100 0.074 0.000 2.442 48 T CB -0.506 68.412 68.868 0.083 0.000 1.384 48 T HN 0.298 nan 8.240 nan 0.000 0.391 49 P HA 0.003 nan 4.420 nan 0.000 0.270 49 P C -0.023 177.299 177.300 0.035 0.000 1.181 49 P CA -0.219 62.897 63.100 0.027 0.000 0.767 49 P CB 0.365 32.066 31.700 0.001 0.000 0.799 50 V N 4.309 124.239 119.914 0.026 0.000 2.811 50 V HA -0.034 4.087 4.120 0.000 0.000 0.302 50 V C 1.508 177.616 176.094 0.024 0.000 1.063 50 V CA 0.070 62.387 62.300 0.030 0.000 1.088 50 V CB 0.125 31.959 31.823 0.020 0.000 0.982 50 V HN 0.550 nan 8.190 nan 0.000 0.485 51 L N 1.517 122.760 121.223 0.033 0.000 5.218 51 L HA -0.239 4.101 4.340 0.000 0.000 0.447 51 L C 1.943 178.842 176.870 0.049 0.000 1.040 51 L CA 1.656 56.514 54.840 0.030 0.000 1.035 51 L CB -0.947 41.117 42.059 0.009 0.000 1.762 51 L HN 0.745 nan 8.230 nan 0.000 0.756 52 R N -0.735 119.792 120.500 0.044 0.000 2.210 52 R HA 0.066 4.406 4.340 0.000 0.000 0.203 52 R C 2.017 178.413 176.300 0.160 0.000 1.010 52 R CA 1.272 57.400 56.100 0.047 0.000 1.008 52 R CB 0.085 30.369 30.300 -0.027 0.000 0.923 52 R HN 0.532 nan 8.270 nan 0.000 0.469 53 K N 0.343 120.817 120.400 0.123 0.000 2.276 53 K HA -0.017 4.303 4.320 0.000 0.000 0.198 53 K C 1.836 178.513 176.600 0.128 0.000 1.052 53 K CA 0.953 57.318 56.287 0.129 0.000 0.984 53 K CB 0.208 32.778 32.500 0.117 0.000 0.836 53 K HN 0.037 nan 8.250 nan 0.000 0.490 54 S N 0.711 116.476 115.700 0.108 0.000 2.419 54 S HA -0.120 4.350 4.470 0.000 0.000 0.233 54 S C 1.589 176.242 174.600 0.089 0.000 1.016 54 S CA 0.744 58.995 58.200 0.085 0.000 0.974 54 S CB -0.199 63.027 63.200 0.043 0.000 0.786 54 S HN 0.265 nan 8.310 nan 0.000 0.492 55 E N 1.927 122.208 120.200 0.137 0.000 2.001 55 E HA -0.051 4.299 4.350 0.000 0.000 0.195 55 E C 2.199 178.906 176.600 0.178 0.000 1.002 55 E CA 1.365 57.875 56.400 0.184 0.000 0.819 55 E CB -0.676 29.253 29.700 0.382 0.000 0.769 55 E HN 0.536 nan 8.360 nan 0.000 0.454 56 L N 1.016 122.349 121.223 0.184 0.000 2.137 56 L HA -0.243 4.097 4.340 0.000 0.000 0.213 56 L C 2.375 179.297 176.870 0.088 0.000 1.085 56 L CA 1.297 56.196 54.840 0.098 0.000 0.760 56 L CB -0.437 41.652 42.059 0.050 0.000 0.893 56 L HN 0.171 nan 8.230 nan 0.000 0.434 57 E N -1.140 119.118 120.200 0.098 0.000 2.047 57 E HA -0.231 4.119 4.350 0.000 0.000 0.191 57 E C 2.000 178.663 176.600 0.105 0.000 0.987 57 E CA 1.198 57.660 56.400 0.104 0.000 0.799 57 E CB -0.156 29.623 29.700 0.133 0.000 0.752 57 E HN 0.376 nan 8.360 nan 0.000 0.449 58 Y N 0.421 120.661 120.300 -0.100 0.000 2.109 58 Y HA -0.255 4.295 4.550 0.000 0.000 0.285 58 Y C 1.795 177.594 175.900 -0.169 0.000 1.131 58 Y CA 1.584 59.563 58.100 -0.202 0.000 1.121 58 Y CB -0.627 37.586 38.460 -0.412 0.000 0.987 58 Y HN 0.093 nan 8.280 nan 0.000 0.495 59 Y N -0.605 119.729 120.300 0.057 0.000 2.483 59 Y HA -0.184 4.366 4.550 0.000 0.000 0.291 59 Y C 2.455 178.307 175.900 -0.079 0.000 1.143 59 Y CA 0.373 58.437 58.100 -0.061 0.000 1.289 59 Y CB -0.344 38.108 38.460 -0.012 0.000 0.983 59 Y HN 0.248 nan 8.280 nan 0.000 0.556 60 A N -0.139 122.722 122.820 0.069 0.000 1.930 60 A HA -0.146 4.174 4.320 0.000 0.000 0.215 60 A C 2.218 179.800 177.584 -0.003 0.000 1.176 60 A CA 1.137 53.195 52.037 0.035 0.000 0.632 60 A CB -0.516 18.507 19.000 0.038 0.000 0.819 60 A HN 0.503 nan 8.150 nan 0.000 0.445 61 M N -0.439 119.134 119.600 -0.046 0.000 2.098 61 M HA -0.031 4.449 4.480 0.000 0.000 0.262 61 M C 1.895 178.112 176.300 -0.138 0.000 1.072 61 M CA 1.593 56.843 55.300 -0.083 0.000 1.133 61 M CB -0.275 32.262 32.600 -0.104 0.000 1.344 61 M HN 0.373 nan 8.290 nan 0.000 0.414 62 L N 0.239 121.310 121.223 -0.253 0.000 2.079 62 L HA -0.181 4.159 4.340 0.000 0.000 0.210 62 L C 2.426 179.250 176.870 -0.078 0.000 1.081 62 L CA 1.680 56.394 54.840 -0.211 0.000 0.752 62 L CB -0.635 41.275 42.059 -0.249 0.000 0.896 62 L HN 0.518 nan 8.230 nan 0.000 0.433 63 S N -2.151 113.527 115.700 -0.036 0.000 2.575 63 S HA 0.019 4.489 4.470 0.000 0.000 0.215 63 S C 0.807 175.398 174.600 -0.014 0.000 0.966 63 S CA -0.346 57.845 58.200 -0.015 0.000 0.911 63 S CB 0.142 63.341 63.200 -0.001 0.000 0.780 63 S HN 0.213 nan 8.310 nan 0.000 0.514 64 K N 1.514 121.902 120.400 -0.019 0.000 3.077 64 K HA -0.104 4.216 4.320 0.000 0.000 0.264 64 K C -0.796 175.807 176.600 0.005 0.000 1.008 64 K CA 0.825 57.108 56.287 -0.007 0.000 0.740 64 K CB -2.657 29.839 32.500 -0.007 0.000 1.273 64 K HN 0.616 nan 8.250 nan 0.000 0.477 65 T N 0.883 115.443 114.554 0.010 0.000 2.829 65 T HA 0.264 4.614 4.350 0.000 0.000 0.282 65 T C 0.492 175.213 174.700 0.035 0.000 0.990 65 T CA -0.660 61.452 62.100 0.019 0.000 1.028 65 T CB 2.020 70.897 68.868 0.015 0.000 0.951 65 T HN 0.106 nan 8.240 nan 0.000 0.460 66 K N 2.312 122.738 120.400 0.044 0.000 2.412 66 K HA 0.325 4.645 4.320 0.000 0.000 0.281 66 K C -0.899 175.752 176.600 0.086 0.000 1.027 66 K CA -0.280 56.048 56.287 0.070 0.000 0.989 66 K CB 0.339 32.882 32.500 0.072 0.000 0.935 66 K HN 0.315 nan 8.250 nan 0.000 0.475 67 V N 5.913 125.895 119.914 0.114 0.000 2.334 67 V HA 0.122 4.242 4.120 0.000 0.000 0.281 67 V C -1.005 175.204 176.094 0.191 0.000 1.016 67 V CA -0.790 61.569 62.300 0.098 0.000 0.832 67 V CB 0.631 32.491 31.823 0.062 0.000 0.999 67 V HN 0.641 nan 8.190 nan 0.000 0.439 68 Y N 6.044 126.373 120.300 0.050 0.000 2.504 68 Y HA 0.515 5.065 4.550 0.000 0.000 0.339 68 Y C -0.462 175.512 175.900 0.123 0.000 0.974 68 Y CA -0.919 57.254 58.100 0.123 0.000 1.232 68 Y CB 0.403 38.924 38.460 0.101 0.000 1.108 68 Y HN 0.607 nan 8.280 nan 0.000 0.509 69 Y N 6.585 126.703 120.300 -0.303 0.000 2.496 69 Y HA 0.075 4.625 4.550 0.000 0.000 0.334 69 Y C -0.000 175.672 175.900 -0.379 0.000 1.080 69 Y CA 0.001 57.971 58.100 -0.216 0.000 1.355 69 Y CB -0.117 38.255 38.460 -0.148 0.000 1.193 69 Y HN 0.620 nan 8.280 nan 0.000 0.523 70 F N 3.724 123.594 119.950 -0.133 0.000 2.429 70 F HA 0.172 4.699 4.527 0.000 0.000 0.348 70 F C 0.367 176.159 175.800 -0.013 0.000 1.109 70 F CA -0.659 57.318 58.000 -0.039 0.000 1.232 70 F CB 0.659 39.712 39.000 0.088 0.000 1.157 70 F HN 0.447 nan 8.300 nan 0.000 0.564 71 Q N 4.693 124.095 119.800 -0.663 0.000 2.963 71 Q HA 0.484 4.824 4.340 0.000 0.000 0.262 71 Q C 0.004 175.705 176.000 -0.498 0.000 1.318 71 Q CA -0.296 55.243 55.803 -0.440 0.000 1.089 71 Q CB 0.486 29.017 28.738 -0.345 0.000 1.424 71 Q HN 0.925 nan 8.270 nan 0.000 0.560 72 G N -0.394 108.312 108.800 -0.158 0.000 2.315 72 G HA2 0.388 4.348 3.960 0.000 0.000 0.294 72 G HA3 0.388 4.348 3.960 0.000 0.000 0.294 72 G C -0.954 174.125 174.900 0.298 0.000 1.300 72 G CA -0.448 44.700 45.100 0.080 0.000 0.843 72 G HN 0.398 nan 8.290 nan 0.000 0.527 73 G N -0.919 108.032 108.800 0.251 0.000 2.522 73 G HA2 0.476 4.436 3.960 0.000 0.000 0.304 73 G HA3 0.476 4.436 3.960 0.000 0.000 0.304 73 G C 1.066 176.070 174.900 0.174 0.000 1.210 73 G CA 0.406 45.619 45.100 0.189 0.000 0.960 73 G HN 0.888 nan 8.290 nan 0.000 0.497 74 N N 0.096 118.859 118.700 0.105 0.000 2.166 74 N HA -0.211 4.529 4.740 0.000 0.000 0.186 74 N C 1.619 177.152 175.510 0.039 0.000 1.019 74 N CA 1.758 54.841 53.050 0.055 0.000 0.856 74 N CB -0.833 37.694 38.487 0.065 0.000 0.993 74 N HN 0.826 nan 8.380 nan 0.000 0.426 75 N N 1.128 119.864 118.700 0.059 0.000 2.069 75 N HA -0.209 4.531 4.740 0.000 0.000 0.191 75 N C 1.237 176.765 175.510 0.031 0.000 1.031 75 N CA 1.296 54.373 53.050 0.044 0.000 0.852 75 N CB -0.371 38.147 38.487 0.051 0.000 1.018 75 N HN 0.346 nan 8.380 nan 0.000 0.423 76 E N 0.973 121.221 120.200 0.079 0.000 2.072 76 E HA -0.040 4.310 4.350 0.000 0.000 0.191 76 E C 2.208 178.825 176.600 0.029 0.000 0.985 76 E CA 0.539 57.008 56.400 0.115 0.000 0.801 76 E CB -0.099 29.755 29.700 0.256 0.000 0.750 76 E HN 0.306 nan 8.360 nan 0.000 0.452 77 L N 0.659 121.816 121.223 -0.110 0.000 2.046 77 L HA -0.136 4.204 4.340 0.000 0.000 0.208 77 L C 2.294 179.022 176.870 -0.237 0.000 1.077 77 L CA 1.475 56.041 54.840 -0.456 0.000 0.747 77 L CB -0.565 41.157 42.059 -0.562 0.000 0.896 77 L HN 0.258 nan 8.230 nan 0.000 0.432 78 G N -0.721 107.998 108.800 -0.136 0.000 2.480 78 G HA2 -0.353 3.607 3.960 0.000 0.000 0.216 78 G HA3 -0.353 3.607 3.960 0.000 0.000 0.216 78 G C 1.489 176.273 174.900 -0.195 0.000 1.200 78 G CA 1.399 46.407 45.100 -0.153 0.000 0.782 78 G HN 0.489 nan 8.290 nan 0.000 0.554 79 T N -0.444 114.025 114.554 -0.142 0.000 2.929 79 T HA 0.192 4.542 4.350 0.000 0.000 0.271 79 T C 2.387 177.031 174.700 -0.093 0.000 1.085 79 T CA 1.536 63.565 62.100 -0.118 0.000 1.125 79 T CB -0.211 68.619 68.868 -0.063 0.000 0.874 79 T HN 0.381 nan 8.240 nan 0.000 0.494 80 A N 0.910 123.676 122.820 -0.090 0.000 2.119 80 A HA 0.286 4.606 4.320 0.000 0.000 0.216 80 A C 2.167 179.687 177.584 -0.108 0.000 1.152 80 A CA 0.672 52.666 52.037 -0.072 0.000 0.708 80 A CB -0.332 18.624 19.000 -0.073 0.000 0.805 80 A HN 0.467 nan 8.150 nan 0.000 0.460 81 V N -1.087 118.749 119.914 -0.131 0.000 3.542 81 V HA 0.359 4.479 4.120 0.000 0.000 0.296 81 V C 1.431 177.457 176.094 -0.114 0.000 1.364 81 V CA 0.540 62.766 62.300 -0.123 0.000 1.118 81 V CB -0.798 30.989 31.823 -0.060 0.000 0.972 81 V HN 0.981 nan 8.190 nan 0.000 0.430 82 G N 1.069 109.796 108.800 -0.123 0.000 2.204 82 G HA2 -0.223 3.737 3.960 0.000 0.000 0.244 82 G HA3 -0.223 3.737 3.960 0.000 0.000 0.244 82 G C -0.240 174.567 174.900 -0.155 0.000 1.062 82 G CA 0.193 45.227 45.100 -0.109 0.000 0.798 82 G HN 0.505 nan 8.290 nan 0.000 0.496 83 K N -1.436 118.799 120.400 -0.276 0.000 2.435 83 K HA 0.770 5.090 4.320 0.000 0.000 0.251 83 K C 0.904 177.202 176.600 -0.503 0.000 0.954 83 K CA -0.927 55.041 56.287 -0.531 0.000 0.820 83 K CB 1.308 33.144 32.500 -1.107 0.000 1.292 83 K HN -0.044 nan 8.250 nan 0.000 0.436 84 L N 1.009 121.954 121.223 -0.462 0.000 2.068 84 L HA 0.187 4.527 4.340 0.000 0.000 0.204 84 L C 0.634 177.398 176.870 -0.177 0.000 1.076 84 L CA 0.950 55.662 54.840 -0.214 0.000 0.753 84 L CB -0.728 41.299 42.059 -0.053 0.000 0.910 84 L HN 0.638 nan 8.230 nan 0.000 0.439 85 F N -0.379 119.578 119.950 0.011 0.000 2.490 85 F HA 0.383 4.910 4.527 0.000 0.000 0.336 85 F C 0.937 176.743 175.800 0.009 0.000 1.178 85 F CA -1.577 56.429 58.000 0.010 0.000 1.301 85 F CB -0.195 38.811 39.000 0.010 0.000 1.175 85 F HN -0.178 nan 8.300 nan 0.000 0.593 86 R N 0.607 121.271 120.500 0.273 0.000 2.679 86 R HA 0.606 4.946 4.340 0.000 0.000 0.269 86 R C -0.953 175.495 176.300 0.247 0.000 1.076 86 R CA -0.532 55.669 56.100 0.169 0.000 1.160 86 R CB 1.193 31.565 30.300 0.119 0.000 1.054 86 R HN 0.756 nan 8.270 nan 0.000 0.507 87 V N -1.382 118.611 119.914 0.132 0.000 2.668 87 V HA 0.518 4.638 4.120 0.000 0.000 0.304 87 V C 0.338 176.468 176.094 0.059 0.000 1.071 87 V CA -0.575 61.800 62.300 0.124 0.000 0.894 87 V CB 1.731 33.619 31.823 0.108 0.000 1.008 87 V HN 0.880 nan 8.190 nan 0.000 0.425 88 G N 2.445 111.290 108.800 0.074 0.000 2.838 88 G HA2 0.443 4.403 3.960 0.000 0.000 0.210 88 G HA3 0.443 4.403 3.960 0.000 0.000 0.210 88 G C 0.191 175.122 174.900 0.052 0.000 1.153 88 G CA 0.765 45.904 45.100 0.066 0.000 0.778 88 G HN 1.301 nan 8.290 nan 0.000 0.539 89 V N -1.157 118.785 119.914 0.047 0.000 3.177 89 V HA 0.639 4.759 4.120 0.000 0.000 0.287 89 V C -1.758 174.354 176.094 0.030 0.000 1.465 89 V CA -0.645 61.672 62.300 0.027 0.000 1.020 89 V CB 2.164 34.008 31.823 0.035 0.000 1.152 89 V HN 0.288 nan 8.190 nan 0.000 0.448 90 V N 3.664 123.591 119.914 0.022 0.000 2.971 90 V HA 0.890 5.010 4.120 0.000 0.000 0.309 90 V C -0.889 175.231 176.094 0.043 0.000 1.130 90 V CA 0.331 62.660 62.300 0.049 0.000 0.964 90 V CB 2.473 34.326 31.823 0.051 0.000 1.029 90 V HN 1.244 nan 8.190 nan 0.000 0.427 91 S N 6.131 121.865 115.700 0.057 0.000 2.596 91 S HA 0.567 5.037 4.470 0.000 0.000 0.318 91 S C -0.566 174.075 174.600 0.069 0.000 1.097 91 S CA -0.717 57.506 58.200 0.038 0.000 1.080 91 S CB 0.673 63.873 63.200 0.001 0.000 0.991 91 S HN 0.641 nan 8.310 nan 0.000 0.471 92 I N 7.288 127.891 120.570 0.055 0.000 2.349 92 I HA 0.064 4.234 4.170 0.000 0.000 0.302 92 I C 1.334 177.477 176.117 0.044 0.000 1.180 92 I CA 0.381 61.716 61.300 0.058 0.000 1.405 92 I CB -0.765 37.248 38.000 0.023 0.000 1.474 92 I HN 0.729 nan 8.210 nan 0.000 0.632 93 L N 3.555 124.811 121.223 0.056 0.000 2.005 93 L HA -0.044 4.296 4.340 0.000 0.000 0.207 93 L C 1.033 177.919 176.870 0.026 0.000 1.072 93 L CA 1.345 56.202 54.840 0.028 0.000 0.744 93 L CB -0.045 42.025 42.059 0.019 0.000 0.895 93 L HN 0.579 nan 8.230 nan 0.000 0.433 94 E N -0.232 119.992 120.200 0.041 0.000 2.378 94 E HA 0.420 4.770 4.350 0.000 0.000 0.282 94 E C -1.271 175.347 176.600 0.030 0.000 0.910 94 E CA -0.439 55.978 56.400 0.028 0.000 0.816 94 E CB 1.445 31.159 29.700 0.024 0.000 1.359 94 E HN 0.126 nan 8.360 nan 0.000 0.397 95 A N 2.967 125.795 122.820 0.013 0.000 2.354 95 A HA 0.680 5.000 4.320 0.000 0.000 0.269 95 A C 0.576 178.158 177.584 -0.003 0.000 1.109 95 A CA 0.416 52.452 52.037 -0.001 0.000 0.800 95 A CB 1.212 20.203 19.000 -0.015 0.000 1.045 95 A HN 0.764 nan 8.150 nan 0.000 0.489 96 G N -0.083 108.712 108.800 -0.008 0.000 2.754 96 G HA2 0.182 4.142 3.960 0.000 0.000 0.210 96 G HA3 0.182 4.142 3.960 0.000 0.000 0.210 96 G C 0.267 175.159 174.900 -0.013 0.000 2.092 96 G CA 0.232 45.328 45.100 -0.007 0.000 0.766 96 G HN 0.613 nan 8.290 nan 0.000 0.745 97 D N 1.306 121.697 120.400 -0.016 0.000 2.379 97 D HA 0.040 4.680 4.640 0.000 0.000 0.243 97 D C 1.555 177.840 176.300 -0.025 0.000 1.088 97 D CA 0.712 54.701 54.000 -0.018 0.000 0.925 97 D CB 0.093 40.882 40.800 -0.018 0.000 0.888 97 D HN 0.269 nan 8.370 nan 0.000 0.529 98 S N 0.701 116.383 115.700 -0.029 0.000 2.623 98 S HA 0.360 4.830 4.470 0.000 0.000 0.287 98 S C 0.534 175.116 174.600 -0.031 0.000 1.123 98 S CA -0.554 57.624 58.200 -0.037 0.000 1.016 98 S CB 1.746 64.916 63.200 -0.051 0.000 1.233 98 S HN 0.107 nan 8.310 nan 0.000 0.512 99 D N -0.953 119.424 120.400 -0.038 0.000 2.557 99 D HA -0.037 4.603 4.640 0.000 0.000 0.317 99 D C 1.505 177.780 176.300 -0.042 0.000 1.403 99 D CA -0.138 53.842 54.000 -0.032 0.000 0.886 99 D CB -0.829 39.955 40.800 -0.025 0.000 1.363 99 D HN 0.472 nan 8.370 nan 0.000 0.458 100 I N -0.265 120.268 120.570 -0.061 0.000 2.479 100 I HA -0.241 3.929 4.170 0.000 0.000 0.258 100 I C 1.518 177.593 176.117 -0.070 0.000 1.165 100 I CA 0.852 62.097 61.300 -0.091 0.000 1.422 100 I CB -1.048 36.877 38.000 -0.126 0.000 1.087 100 I HN -0.034 nan 8.210 nan 0.000 0.441 101 L N 1.263 122.461 121.223 -0.041 0.000 2.017 101 L HA -0.052 4.288 4.340 0.000 0.000 0.208 101 L C 1.840 178.704 176.870 -0.010 0.000 1.073 101 L CA 1.335 56.163 54.840 -0.020 0.000 0.745 101 L CB -2.382 39.671 42.059 -0.011 0.000 0.894 101 L HN 0.299 nan 8.230 nan 0.000 0.432 102 T N -0.144 114.403 114.554 -0.012 0.000 2.560 102 T HA -0.075 4.275 4.350 0.000 0.000 0.354 102 T C 1.706 176.408 174.700 0.003 0.000 1.051 102 T CA 0.632 62.730 62.100 -0.003 0.000 1.032 102 T CB 0.094 68.959 68.868 -0.006 0.000 1.057 102 T HN 0.234 nan 8.240 nan 0.000 0.529 103 T N 1.271 115.831 114.554 0.011 0.000 2.755 103 T HA -0.191 4.159 4.350 0.000 0.000 0.266 103 T C 2.018 176.734 174.700 0.027 0.000 1.041 103 T CA 1.399 63.513 62.100 0.022 0.000 1.147 103 T CB -0.668 68.212 68.868 0.020 0.000 0.847 103 T HN 0.320 nan 8.240 nan 0.000 0.478 104 L N 0.402 121.628 121.223 0.005 0.000 2.058 104 L HA -0.138 4.202 4.340 0.000 0.000 0.226 104 L C 1.402 178.271 176.870 -0.002 0.000 1.089 104 L CA 2.087 56.920 54.840 -0.011 0.000 0.799 104 L CB -1.026 41.001 42.059 -0.053 0.000 0.900 104 L HN 0.442 nan 8.230 nan 0.000 0.442 105 A N 0.000 122.813 122.820 -0.011 0.000 2.254 105 A HA 0.000 4.320 4.320 0.000 0.000 0.244 105 A CA 0.000 52.071 52.037 0.056 0.000 0.836 105 A CB 0.000 18.881 19.000 -0.199 0.000 0.831 105 A HN 0.000 nan 8.150 nan 0.000 0.486