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 1nfh_1_A DATA FIRST_RESID 4 DATA SEQUENCE HVVYVGNKPV MNYVLATLTQ LNEGADEVVI KARGRAISRA VDVAEIVRNR DATA SEQUENCE FMPGVKVKEI KIDTEELESE QGRRSNVSTI EIVLAK 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 4 H HA 0.000 nan 4.556 nan 0.000 0.296 4 H C 0.000 175.304 175.328 -0.040 0.000 0.993 4 H CA 0.000 56.038 56.048 -0.017 0.000 1.023 4 H CB 0.000 29.753 29.762 -0.015 0.000 1.292 5 V N 1.870 121.807 119.914 0.039 0.000 2.973 5 V HA 0.559 4.679 4.120 -0.000 0.000 0.314 5 V C 0.438 176.498 176.094 -0.057 0.000 1.066 5 V CA -0.765 61.494 62.300 -0.068 0.000 1.021 5 V CB 2.412 34.158 31.823 -0.129 0.000 1.076 5 V HN 0.409 nan 8.190 nan 0.000 0.462 6 V N 2.198 122.011 119.914 -0.170 0.000 2.559 6 V HA 0.301 4.421 4.120 -0.000 0.000 0.289 6 V C -1.413 174.554 176.094 -0.211 0.000 1.036 6 V CA -0.614 61.639 62.300 -0.080 0.000 0.887 6 V CB 1.275 33.086 31.823 -0.020 0.000 1.022 6 V HN 0.729 nan 8.190 nan 0.000 0.442 7 Y N 3.361 123.667 120.300 0.010 0.000 2.436 7 Y HA 0.388 4.938 4.550 -0.000 0.000 0.343 7 Y C 0.508 176.273 175.900 -0.225 0.000 1.008 7 Y CA -0.127 57.938 58.100 -0.059 0.000 1.241 7 Y CB 1.413 39.867 38.460 -0.010 0.000 1.153 7 Y HN 0.391 nan 8.280 nan 0.000 0.521 8 V N 4.778 124.505 119.914 -0.312 0.000 2.432 8 V HA 0.541 4.661 4.120 -0.000 0.000 0.275 8 V C 0.539 176.312 176.094 -0.536 0.000 1.043 8 V CA 0.201 61.987 62.300 -0.856 0.000 0.925 8 V CB 0.742 32.227 31.823 -0.563 0.000 0.985 8 V HN 1.004 nan 8.190 nan 0.000 0.466 9 G N 3.037 111.461 108.800 -0.628 0.000 3.356 9 G HA2 0.204 4.164 3.960 -0.000 0.000 0.178 9 G HA3 0.204 4.164 3.960 -0.000 0.000 0.178 9 G C 0.460 175.420 174.900 0.100 0.000 1.130 9 G CA -0.203 44.871 45.100 -0.043 0.000 0.800 9 G HN 0.477 nan 8.290 nan 0.000 0.669 10 N N 0.316 119.132 118.700 0.193 0.000 2.392 10 N HA 0.072 4.812 4.740 -0.000 0.000 0.177 10 N C 0.502 176.130 175.510 0.198 0.000 1.066 10 N CA 0.213 53.358 53.050 0.159 0.000 0.895 10 N CB 0.388 38.930 38.487 0.092 0.000 0.988 10 N HN 0.346 nan 8.380 nan 0.000 0.457 11 K N 1.720 122.275 120.400 0.259 0.000 2.397 11 K HA 0.082 4.402 4.320 -0.000 0.000 0.265 11 K C -2.334 174.316 176.600 0.082 0.000 0.982 11 K CA -1.103 55.221 56.287 0.060 0.000 0.931 11 K CB -0.238 32.140 32.500 -0.204 0.000 0.943 11 K HN -0.064 nan 8.250 nan 0.000 0.501 12 P HA -0.162 nan 4.420 nan 0.000 0.266 12 P C 1.061 178.389 177.300 0.046 0.000 1.186 12 P CA 0.010 63.120 63.100 0.018 0.000 0.767 12 P CB 0.413 32.101 31.700 -0.021 0.000 0.820 13 V N 1.302 121.282 119.914 0.110 0.000 2.282 13 V HA -0.346 3.774 4.120 -0.000 0.000 0.249 13 V C 2.025 178.172 176.094 0.089 0.000 1.057 13 V CA 2.505 64.904 62.300 0.165 0.000 1.032 13 V CB -1.818 30.072 31.823 0.112 0.000 0.645 13 V HN 0.408 nan 8.190 nan 0.000 0.447 14 M N 2.198 121.811 119.600 0.022 0.000 2.116 14 M HA -0.276 4.203 4.480 -0.000 0.000 0.255 14 M C 1.887 178.134 176.300 -0.088 0.000 1.075 14 M CA 2.637 57.923 55.300 -0.023 0.000 1.087 14 M CB -1.404 31.187 32.600 -0.016 0.000 1.340 14 M HN 0.633 nan 8.290 nan 0.000 0.402 15 N N -1.418 117.179 118.700 -0.171 0.000 2.018 15 N HA -0.242 4.498 4.740 -0.000 0.000 0.196 15 N C 1.754 177.121 175.510 -0.238 0.000 1.043 15 N CA 2.115 54.998 53.050 -0.279 0.000 0.856 15 N CB -0.563 37.620 38.487 -0.507 0.000 1.042 15 N HN 0.514 nan 8.380 nan 0.000 0.423 16 Y N 0.889 121.171 120.300 -0.030 0.000 2.224 16 Y HA -0.170 4.380 4.550 -0.000 0.000 0.289 16 Y C 2.658 178.517 175.900 -0.068 0.000 1.146 16 Y CA 0.770 58.849 58.100 -0.035 0.000 1.182 16 Y CB -0.518 37.931 38.460 -0.018 0.000 0.983 16 Y HN 0.015 nan 8.280 nan 0.000 0.524 17 V N -0.009 119.932 119.914 0.044 0.000 2.323 17 V HA -0.226 3.894 4.120 -0.000 0.000 0.244 17 V C 1.909 177.895 176.094 -0.180 0.000 1.041 17 V CA 1.578 63.830 62.300 -0.080 0.000 1.025 17 V CB -0.660 31.084 31.823 -0.132 0.000 0.656 17 V HN 0.441 nan 8.190 nan 0.000 0.451 18 L N 0.914 122.026 121.223 -0.186 0.000 1.990 18 L HA -0.148 4.192 4.340 -0.000 0.000 0.213 18 L C 3.063 179.858 176.870 -0.124 0.000 1.072 18 L CA 2.144 56.870 54.840 -0.191 0.000 0.755 18 L CB -1.094 40.882 42.059 -0.137 0.000 0.889 18 L HN 0.469 nan 8.230 nan 0.000 0.432 19 A N -0.603 122.172 122.820 -0.074 0.000 1.948 19 A HA -0.255 4.065 4.320 -0.000 0.000 0.220 19 A C 2.355 179.917 177.584 -0.037 0.000 1.177 19 A CA 2.586 54.602 52.037 -0.034 0.000 0.636 19 A CB -1.015 17.996 19.000 0.019 0.000 0.815 19 A HN 0.464 nan 8.150 nan 0.000 0.449 20 T N 0.200 114.727 114.554 -0.045 0.000 2.777 20 T HA -0.032 4.318 4.350 -0.000 0.000 0.266 20 T C 1.824 176.476 174.700 -0.080 0.000 1.040 20 T CA 1.366 63.435 62.100 -0.051 0.000 1.141 20 T CB -0.331 68.508 68.868 -0.049 0.000 0.868 20 T HN 0.376 nan 8.240 nan 0.000 0.444 21 L N 0.731 121.879 121.223 -0.125 0.000 2.027 21 L HA -0.088 4.252 4.340 -0.000 0.000 0.206 21 L C 2.827 179.645 176.870 -0.087 0.000 1.074 21 L CA 1.167 55.932 54.840 -0.125 0.000 0.745 21 L CB -0.985 40.944 42.059 -0.216 0.000 0.898 21 L HN 0.246 nan 8.230 nan 0.000 0.433 22 T N -1.377 113.125 114.554 -0.085 0.000 2.977 22 T HA -0.209 4.140 4.350 -0.000 0.000 0.271 22 T C 1.733 176.388 174.700 -0.075 0.000 1.105 22 T CA 0.950 63.010 62.100 -0.066 0.000 1.116 22 T CB 0.003 68.837 68.868 -0.056 0.000 0.878 22 T HN 0.229 nan 8.240 nan 0.000 0.509 23 Q N 0.516 120.264 119.800 -0.086 0.000 2.061 23 Q HA 0.178 4.518 4.340 -0.000 0.000 0.195 23 Q C 2.123 178.026 176.000 -0.161 0.000 0.967 23 Q CA 1.020 56.745 55.803 -0.130 0.000 0.829 23 Q CB -0.249 28.428 28.738 -0.101 0.000 0.900 23 Q HN 0.439 nan 8.270 nan 0.000 0.450 24 L N 0.461 121.619 121.223 -0.107 0.000 2.017 24 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 24 L C 2.180 179.008 176.870 -0.070 0.000 1.073 24 L CA 1.454 56.244 54.840 -0.084 0.000 0.745 24 L CB -0.625 41.407 42.059 -0.046 0.000 0.894 24 L HN 0.343 nan 8.230 nan 0.000 0.432 25 N N 0.423 119.088 118.700 -0.057 0.000 2.348 25 N HA -0.230 4.510 4.740 -0.000 0.000 0.185 25 N C 1.415 176.896 175.510 -0.049 0.000 1.019 25 N CA 0.860 53.886 53.050 -0.040 0.000 0.880 25 N CB 0.063 38.531 38.487 -0.031 0.000 0.965 25 N HN 0.141 nan 8.380 nan 0.000 0.437 26 E N -0.942 119.212 120.200 -0.077 0.000 2.359 26 E HA 0.213 4.563 4.350 -0.000 0.000 0.187 26 E C 0.942 177.484 176.600 -0.096 0.000 1.081 26 E CA 0.358 56.709 56.400 -0.083 0.000 0.929 26 E CB -0.538 29.099 29.700 -0.105 0.000 1.086 26 E HN 0.442 nan 8.360 nan 0.000 0.462 27 G N 0.915 109.669 108.800 -0.078 0.000 5.219 27 G HA2 -0.389 3.571 3.960 -0.000 0.000 0.267 27 G HA3 -0.389 3.571 3.960 -0.000 0.000 0.267 27 G C 0.588 175.434 174.900 -0.090 0.000 1.495 27 G CA 0.026 45.089 45.100 -0.062 0.000 0.988 27 G HN 1.021 nan 8.290 nan 0.000 0.707 28 A N 0.805 123.517 122.820 -0.181 0.000 1.910 28 A HA 0.037 4.357 4.320 -0.000 0.000 0.339 28 A C 1.056 178.604 177.584 -0.061 0.000 0.767 28 A CA 2.177 54.055 52.037 -0.266 0.000 1.520 28 A CB -0.700 17.855 19.000 -0.741 0.000 0.618 28 A HN 0.867 nan 8.150 nan 0.000 0.216 29 D N 1.242 121.667 120.400 0.040 0.000 2.097 29 D HA 0.007 4.647 4.640 -0.000 0.000 0.197 29 D C 0.948 177.276 176.300 0.047 0.000 0.984 29 D CA 1.909 55.932 54.000 0.039 0.000 0.826 29 D CB 0.211 41.038 40.800 0.046 0.000 0.973 29 D HN 0.822 nan 8.370 nan 0.000 0.460 30 E N -0.210 120.046 120.200 0.093 0.000 2.210 30 E HA 0.454 4.804 4.350 -0.000 0.000 0.266 30 E C -1.518 175.147 176.600 0.109 0.000 0.883 30 E CA -0.572 55.871 56.400 0.072 0.000 0.761 30 E CB 2.300 32.030 29.700 0.049 0.000 1.156 30 E HN -0.216 nan 8.360 nan 0.000 0.412 31 V N 3.524 123.473 119.914 0.057 0.000 2.680 31 V HA 0.407 4.527 4.120 -0.000 0.000 0.309 31 V C -0.494 175.604 176.094 0.006 0.000 1.052 31 V CA -0.868 61.466 62.300 0.056 0.000 0.908 31 V CB 1.973 33.809 31.823 0.021 0.000 1.001 31 V HN 0.434 nan 8.190 nan 0.000 0.431 32 V N 5.385 125.289 119.914 -0.017 0.000 2.384 32 V HA 0.479 4.599 4.120 -0.000 0.000 0.287 32 V C -0.131 175.891 176.094 -0.119 0.000 1.020 32 V CA -0.365 61.895 62.300 -0.067 0.000 0.850 32 V CB 1.498 33.270 31.823 -0.085 0.000 0.987 32 V HN 0.633 nan 8.190 nan 0.000 0.436 33 I N 5.605 126.107 120.570 -0.114 0.000 2.315 33 I HA 0.472 4.642 4.170 -0.000 0.000 0.291 33 I C 0.095 176.101 176.117 -0.185 0.000 1.006 33 I CA -0.397 60.816 61.300 -0.146 0.000 1.265 33 I CB 1.084 39.027 38.000 -0.096 0.000 1.387 33 I HN 0.570 nan 8.210 nan 0.000 0.475 34 K N 5.146 125.378 120.400 -0.281 0.000 2.395 34 K HA 0.959 5.279 4.320 -0.000 0.000 0.247 34 K C -1.135 175.371 176.600 -0.157 0.000 0.973 34 K CA -0.908 55.229 56.287 -0.249 0.000 0.828 34 K CB 2.902 35.159 32.500 -0.404 0.000 1.272 34 K HN 0.699 nan 8.250 nan 0.000 0.439 35 A N 1.104 123.891 122.820 -0.056 0.000 2.569 35 A HA 0.501 4.821 4.320 -0.000 0.000 0.292 35 A C -1.743 175.843 177.584 0.004 0.000 1.032 35 A CA -1.059 50.967 52.037 -0.018 0.000 0.669 35 A CB 1.249 20.199 19.000 -0.083 0.000 1.290 35 A HN 0.743 nan 8.150 nan 0.000 0.422 36 R N 0.852 121.360 120.500 0.013 0.000 2.905 36 R HA 0.873 5.213 4.340 -0.000 0.000 0.260 36 R C 0.626 176.926 176.300 0.001 0.000 1.086 36 R CA -0.019 56.087 56.100 0.010 0.000 0.978 36 R CB 0.397 30.710 30.300 0.022 0.000 1.215 36 R HN 2.715 nan 8.270 nan 0.000 0.480 37 G N 1.228 110.029 108.800 0.001 0.000 2.582 37 G HA2 -0.395 3.565 3.960 -0.000 0.000 0.288 37 G HA3 -0.395 3.565 3.960 -0.000 0.000 0.288 37 G C 0.481 175.379 174.900 -0.003 0.000 1.247 37 G CA 0.524 45.624 45.100 -0.000 0.000 0.972 37 G HN 0.672 nan 8.290 nan 0.000 0.557 38 R N 0.764 121.264 120.500 -0.001 0.000 2.285 38 R HA 0.187 4.527 4.340 -0.000 0.000 0.213 38 R C 2.897 179.193 176.300 -0.007 0.000 1.068 38 R CA 1.314 57.413 56.100 -0.001 0.000 1.004 38 R CB -0.364 29.938 30.300 0.004 0.000 0.873 38 R HN 0.651 nan 8.270 nan 0.000 0.467 39 A N 0.989 123.800 122.820 -0.014 0.000 2.119 39 A HA -0.032 4.288 4.320 -0.000 0.000 0.217 39 A C 1.955 179.512 177.584 -0.045 0.000 1.153 39 A CA 0.577 52.593 52.037 -0.034 0.000 0.692 39 A CB -0.307 18.663 19.000 -0.051 0.000 0.799 39 A HN 0.184 nan 8.150 nan 0.000 0.458 40 I N 0.192 120.743 120.570 -0.031 0.000 2.335 40 I HA -0.277 3.893 4.170 -0.000 0.000 0.251 40 I C 2.460 178.560 176.117 -0.029 0.000 1.129 40 I CA 1.471 62.751 61.300 -0.033 0.000 1.402 40 I CB -0.164 37.824 38.000 -0.021 0.000 1.069 40 I HN 0.285 nan 8.210 nan 0.000 0.424 41 S N 0.192 115.881 115.700 -0.019 0.000 2.368 41 S HA -0.202 4.268 4.470 -0.000 0.000 0.225 41 S C 2.034 176.627 174.600 -0.011 0.000 1.030 41 S CA 1.068 59.262 58.200 -0.010 0.000 0.999 41 S CB -0.351 62.848 63.200 -0.001 0.000 0.844 41 S HN 0.404 nan 8.310 nan 0.000 0.459 42 R N 1.228 121.717 120.500 -0.019 0.000 2.081 42 R HA -0.080 4.260 4.340 -0.000 0.000 0.235 42 R C 2.511 178.787 176.300 -0.041 0.000 1.131 42 R CA 1.245 57.335 56.100 -0.018 0.000 0.960 42 R CB -0.542 29.740 30.300 -0.029 0.000 0.856 42 R HN 0.409 nan 8.270 nan 0.000 0.436 43 A N 0.272 123.047 122.820 -0.076 0.000 1.873 43 A HA -0.181 4.139 4.320 -0.000 0.000 0.218 43 A C 2.270 179.828 177.584 -0.043 0.000 1.193 43 A CA 2.008 53.994 52.037 -0.084 0.000 0.629 43 A CB -0.843 18.104 19.000 -0.088 0.000 0.826 43 A HN 0.227 nan 8.150 nan 0.000 0.447 44 V N 0.625 120.522 119.914 -0.028 0.000 2.287 44 V HA -0.287 3.833 4.120 -0.000 0.000 0.248 44 V C 2.256 178.351 176.094 0.002 0.000 1.053 44 V CA 2.382 64.675 62.300 -0.012 0.000 1.027 44 V CB -1.042 30.776 31.823 -0.008 0.000 0.646 44 V HN 0.523 nan 8.190 nan 0.000 0.447 45 D N 0.228 120.633 120.400 0.008 0.000 2.126 45 D HA -0.179 4.461 4.640 -0.000 0.000 0.190 45 D C 2.160 178.480 176.300 0.034 0.000 1.001 45 D CA 1.661 55.677 54.000 0.025 0.000 0.841 45 D CB -0.664 40.155 40.800 0.033 0.000 0.949 45 D HN 0.310 nan 8.370 nan 0.000 0.446 46 V N 1.166 121.096 119.914 0.027 0.000 2.324 46 V HA -0.283 3.837 4.120 -0.000 0.000 0.250 46 V C 2.462 178.569 176.094 0.022 0.000 1.060 46 V CA 1.998 64.316 62.300 0.030 0.000 1.042 46 V CB -0.838 30.997 31.823 0.020 0.000 0.650 46 V HN 0.247 nan 8.190 nan 0.000 0.450 47 A N -0.907 121.919 122.820 0.011 0.000 1.969 47 A HA -0.141 4.179 4.320 -0.000 0.000 0.218 47 A C 2.213 179.816 177.584 0.031 0.000 1.169 47 A CA 1.348 53.392 52.037 0.012 0.000 0.635 47 A CB -0.298 18.701 19.000 -0.001 0.000 0.810 47 A HN 0.520 nan 8.150 nan 0.000 0.445 48 E N 0.017 120.239 120.200 0.036 0.000 2.072 48 E HA -0.063 4.287 4.350 -0.000 0.000 0.190 48 E C 1.991 178.637 176.600 0.077 0.000 0.982 48 E CA 0.757 57.185 56.400 0.046 0.000 0.803 48 E CB -0.385 29.337 29.700 0.036 0.000 0.755 48 E HN 0.697 nan 8.360 nan 0.000 0.453 49 I N 0.775 121.404 120.570 0.098 0.000 2.208 49 I HA -0.263 3.907 4.170 -0.000 0.000 0.245 49 I C 2.405 178.690 176.117 0.280 0.000 1.097 49 I CA 0.812 62.218 61.300 0.176 0.000 1.363 49 I CB -0.235 37.873 38.000 0.180 0.000 1.051 49 I HN -0.059 nan 8.210 nan 0.000 0.413 50 V N 0.702 120.720 119.914 0.172 0.000 2.261 50 V HA -0.281 3.839 4.120 -0.000 0.000 0.246 50 V C 2.424 178.630 176.094 0.188 0.000 1.047 50 V CA 1.906 64.306 62.300 0.167 0.000 1.015 50 V CB -0.700 31.142 31.823 0.031 0.000 0.642 50 V HN 0.374 nan 8.190 nan 0.000 0.446 51 R N -0.222 120.343 120.500 0.109 0.000 2.280 51 R HA -0.024 4.316 4.340 -0.000 0.000 0.207 51 R C 1.728 178.070 176.300 0.070 0.000 1.043 51 R CA 1.258 57.405 56.100 0.078 0.000 1.006 51 R CB -0.228 30.100 30.300 0.047 0.000 0.885 51 R HN 0.681 nan 8.270 nan 0.000 0.467 52 N N -0.406 118.344 118.700 0.083 0.000 2.463 52 N HA 0.057 4.797 4.740 -0.000 0.000 0.183 52 N C 0.863 176.374 175.510 0.002 0.000 1.064 52 N CA 0.134 53.208 53.050 0.041 0.000 0.879 52 N CB 0.481 38.990 38.487 0.037 0.000 1.148 52 N HN -0.052 nan 8.380 nan 0.000 0.451 53 R N -0.953 119.558 120.500 0.019 0.000 2.543 53 R HA 0.295 4.635 4.340 -0.000 0.000 0.323 53 R C -0.238 175.664 176.300 -0.663 0.000 1.002 53 R CA 0.095 56.039 56.100 -0.260 0.000 1.106 53 R CB 0.457 30.578 30.300 -0.298 0.000 1.280 53 R HN 0.148 nan 8.270 nan 0.000 0.549 54 F N -1.656 118.295 119.950 0.001 0.000 2.300 54 F HA 0.334 4.861 4.527 -0.000 0.000 0.307 54 F C 0.409 176.209 175.800 -0.001 0.000 0.847 54 F CA -0.185 57.816 58.000 -0.000 0.000 1.076 54 F CB 0.622 39.623 39.000 0.001 0.000 1.075 54 F HN -0.215 nan 8.300 nan 0.000 0.702 55 M N 3.202 122.921 119.600 0.199 0.000 1.986 55 M HA 0.318 4.798 4.480 -0.000 0.000 0.247 55 M C -2.817 173.523 176.300 0.067 0.000 0.851 55 M CA -1.579 53.784 55.300 0.106 0.000 0.785 55 M CB 1.585 34.240 32.600 0.091 0.000 1.554 55 M HN -0.286 nan 8.290 nan 0.000 0.361 56 P HA 0.292 nan 4.420 nan 0.000 0.274 56 P C 0.845 178.160 177.300 0.024 0.000 1.256 56 P CA 0.653 63.770 63.100 0.028 0.000 0.795 56 P CB 1.106 32.814 31.700 0.013 0.000 1.038 57 G N -0.993 107.818 108.800 0.018 0.000 2.320 57 G HA2 -0.238 3.721 3.960 -0.000 0.000 0.242 57 G HA3 -0.238 3.721 3.960 -0.000 0.000 0.242 57 G C 0.155 175.065 174.900 0.017 0.000 1.033 57 G CA 0.117 45.226 45.100 0.015 0.000 0.620 57 G HN 0.577 nan 8.290 nan 0.000 0.517 58 V N 1.903 121.831 119.914 0.023 0.000 2.740 58 V HA 0.415 4.535 4.120 -0.000 0.000 0.303 58 V C 0.697 176.801 176.094 0.017 0.000 1.054 58 V CA 0.648 62.961 62.300 0.021 0.000 1.106 58 V CB 1.330 33.170 31.823 0.028 0.000 0.957 58 V HN 0.427 nan 8.190 nan 0.000 0.486 59 K N 3.185 123.592 120.400 0.012 0.000 2.259 59 K HA 0.572 4.892 4.320 -0.000 0.000 0.249 59 K C -1.122 175.482 176.600 0.007 0.000 0.942 59 K CA -0.832 55.461 56.287 0.010 0.000 0.816 59 K CB 2.258 34.762 32.500 0.008 0.000 1.155 59 K HN 0.345 nan 8.250 nan 0.000 0.428 60 V N 4.105 124.022 119.914 0.005 0.000 2.299 60 V HA 0.017 4.137 4.120 -0.000 0.000 0.255 60 V C 1.330 177.424 176.094 0.000 0.000 1.100 60 V CA 0.191 62.492 62.300 0.002 0.000 0.938 60 V CB 0.338 32.162 31.823 0.002 0.000 1.139 60 V HN 0.749 nan 8.190 nan 0.000 0.490 61 K N 3.934 124.333 120.400 -0.001 0.000 1.984 61 K HA -0.007 4.313 4.320 -0.000 0.000 0.209 61 K C 0.435 177.032 176.600 -0.004 0.000 1.046 61 K CA 1.280 57.566 56.287 -0.001 0.000 0.934 61 K CB 0.345 32.845 32.500 -0.001 0.000 0.717 61 K HN 0.737 nan 8.250 nan 0.000 0.438 62 E N -0.583 119.613 120.200 -0.007 0.000 2.408 62 E HA 0.416 4.766 4.350 -0.000 0.000 0.275 62 E C -1.262 175.330 176.600 -0.013 0.000 0.935 62 E CA -0.673 55.721 56.400 -0.009 0.000 0.775 62 E CB 2.540 32.234 29.700 -0.010 0.000 1.277 62 E HN 0.075 nan 8.360 nan 0.000 0.455 63 I N 1.791 122.353 120.570 -0.013 0.000 2.500 63 I HA 0.314 4.484 4.170 -0.000 0.000 0.286 63 I C -0.990 175.118 176.117 -0.014 0.000 1.063 63 I CA -0.576 60.715 61.300 -0.015 0.000 1.062 63 I CB 1.641 39.634 38.000 -0.012 0.000 1.223 63 I HN 0.184 nan 8.210 nan 0.000 0.435 64 K N 7.252 127.641 120.400 -0.017 0.000 2.292 64 K HA 0.695 5.015 4.320 -0.000 0.000 0.257 64 K C -0.817 175.775 176.600 -0.014 0.000 0.940 64 K CA -0.625 55.653 56.287 -0.014 0.000 0.811 64 K CB 2.724 35.215 32.500 -0.015 0.000 1.120 64 K HN 0.552 nan 8.250 nan 0.000 0.428 65 I N -1.639 118.925 120.570 -0.010 0.000 2.693 65 I HA 0.624 4.794 4.170 -0.000 0.000 0.303 65 I C -0.657 175.457 176.117 -0.005 0.000 1.025 65 I CA -0.478 60.817 61.300 -0.008 0.000 1.086 65 I CB 1.886 39.882 38.000 -0.007 0.000 1.268 65 I HN 0.468 nan 8.210 nan 0.000 0.440 66 D N 1.576 121.974 120.400 -0.003 0.000 2.970 66 D HA 0.485 5.125 4.640 -0.000 0.000 0.344 66 D C -1.417 174.884 176.300 0.002 0.000 1.365 66 D CA -0.108 53.892 54.000 0.000 0.000 0.910 66 D CB 2.705 43.506 40.800 0.002 0.000 1.445 66 D HN 0.717 nan 8.370 nan 0.000 0.532 67 T N 0.485 115.041 114.554 0.003 0.000 2.900 67 T HA 0.627 4.977 4.350 -0.000 0.000 0.295 67 T C -0.901 173.802 174.700 0.006 0.000 1.044 67 T CA -0.590 61.512 62.100 0.004 0.000 0.995 67 T CB 2.061 70.930 68.868 0.002 0.000 1.072 67 T HN 0.204 nan 8.240 nan 0.000 0.473 68 E N 0.776 120.980 120.200 0.006 0.000 2.408 68 E HA 0.339 4.689 4.350 -0.000 0.000 0.275 68 E C -1.019 175.583 176.600 0.004 0.000 0.935 68 E CA -0.815 55.590 56.400 0.007 0.000 0.775 68 E CB 2.331 32.037 29.700 0.011 0.000 1.277 68 E HN 0.518 nan 8.360 nan 0.000 0.455 69 E N 1.439 121.640 120.200 0.002 0.000 2.266 69 E HA 0.431 4.781 4.350 -0.000 0.000 0.277 69 E C -0.949 175.650 176.600 -0.001 0.000 1.018 69 E CA -0.422 55.978 56.400 0.000 0.000 0.840 69 E CB 1.605 31.305 29.700 -0.000 0.000 1.082 69 E HN 0.223 nan 8.360 nan 0.000 0.395 70 L N 2.246 123.468 121.223 -0.002 0.000 2.408 70 L HA 0.379 4.719 4.340 -0.000 0.000 0.268 70 L C -0.950 175.917 176.870 -0.005 0.000 0.986 70 L CA -0.572 54.266 54.840 -0.004 0.000 0.820 70 L CB 1.941 43.998 42.059 -0.003 0.000 1.303 70 L HN 0.554 nan 8.230 nan 0.000 0.411 71 E N 2.705 122.901 120.200 -0.006 0.000 2.109 71 E HA 0.303 4.653 4.350 -0.000 0.000 0.278 71 E C -0.823 175.773 176.600 -0.006 0.000 0.954 71 E CA -0.456 55.940 56.400 -0.006 0.000 0.779 71 E CB 1.314 31.010 29.700 -0.007 0.000 1.093 71 E HN 0.630 nan 8.360 nan 0.000 0.401 72 S N 3.316 119.013 115.700 -0.004 0.000 2.585 72 S HA -0.021 4.449 4.470 -0.000 0.000 0.273 72 S C 0.968 175.566 174.600 -0.004 0.000 1.339 72 S CA -0.559 57.639 58.200 -0.004 0.000 1.028 72 S CB 1.177 64.376 63.200 -0.002 0.000 0.906 72 S HN 0.629 nan 8.310 nan 0.000 0.528 73 E N 0.910 121.107 120.200 -0.004 0.000 2.209 73 E HA -0.141 4.209 4.350 -0.000 0.000 0.196 73 E C 1.282 177.881 176.600 -0.003 0.000 0.993 73 E CA 1.252 57.649 56.400 -0.004 0.000 0.819 73 E CB -0.002 29.697 29.700 -0.003 0.000 0.745 73 E HN 0.382 nan 8.360 nan 0.000 0.477 74 Q N -1.187 118.612 119.800 -0.002 0.000 2.365 74 Q HA 0.188 4.527 4.340 -0.000 0.000 0.203 74 Q C 0.916 176.915 176.000 -0.002 0.000 0.929 74 Q CA 0.670 56.472 55.803 -0.002 0.000 0.948 74 Q CB 0.625 29.362 28.738 -0.001 0.000 1.043 74 Q HN 0.363 nan 8.270 nan 0.000 0.505 75 G N 1.465 110.263 108.800 -0.003 0.000 2.143 75 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.249 75 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.249 75 G C 0.206 175.105 174.900 -0.002 0.000 0.981 75 G CA 0.265 45.364 45.100 -0.003 0.000 0.665 75 G HN 0.342 nan 8.290 nan 0.000 0.528 76 R N 0.233 120.732 120.500 -0.002 0.000 2.298 76 R HA 0.591 4.931 4.340 -0.000 0.000 0.310 76 R C 0.188 176.487 176.300 -0.002 0.000 1.068 76 R CA -0.537 55.562 56.100 -0.002 0.000 0.957 76 R CB 0.350 30.650 30.300 -0.001 0.000 1.003 76 R HN 0.248 nan 8.270 nan 0.000 0.454 77 R N 2.192 122.691 120.500 -0.002 0.000 2.343 77 R HA 0.306 4.646 4.340 -0.000 0.000 0.320 77 R C -1.244 175.056 176.300 -0.001 0.000 0.956 77 R CA -0.203 55.896 56.100 -0.002 0.000 0.836 77 R CB 1.425 31.724 30.300 -0.002 0.000 1.151 77 R HN 0.902 nan 8.270 nan 0.000 0.450 78 S N 2.176 117.875 115.700 -0.001 0.000 2.625 78 S HA 0.446 4.915 4.470 -0.000 0.000 0.271 78 S C -1.255 173.345 174.600 0.000 0.000 1.161 78 S CA -1.278 56.922 58.200 -0.000 0.000 0.820 78 S CB 1.353 64.553 63.200 -0.000 0.000 1.137 78 S HN 0.477 nan 8.310 nan 0.000 0.470 79 N N 0.591 119.292 118.700 0.000 0.000 2.444 79 N HA 0.469 5.209 4.740 -0.000 0.000 0.271 79 N C -1.173 174.338 175.510 0.001 0.000 1.069 79 N CA -0.308 52.743 53.050 0.001 0.000 0.965 79 N CB 1.673 40.160 38.487 0.001 0.000 1.092 79 N HN 0.596 nan 8.380 nan 0.000 0.476 80 V N 1.633 121.548 119.914 0.002 0.000 2.531 80 V HA 0.342 4.462 4.120 -0.000 0.000 0.301 80 V C 0.115 176.211 176.094 0.004 0.000 1.034 80 V CA -0.530 61.771 62.300 0.003 0.000 0.865 80 V CB 1.567 33.392 31.823 0.003 0.000 0.995 80 V HN 0.694 nan 8.190 nan 0.000 0.424 81 S N 4.305 120.006 115.700 0.002 0.000 2.580 81 S HA 0.521 4.991 4.470 -0.000 0.000 0.266 81 S C 0.174 174.776 174.600 0.003 0.000 1.354 81 S CA 0.298 58.499 58.200 0.002 0.000 1.008 81 S CB 0.898 64.098 63.200 -0.001 0.000 0.898 81 S HN 1.204 nan 8.310 nan 0.000 0.555 82 T N -0.977 113.578 114.554 0.002 0.000 2.894 82 T HA 0.731 5.081 4.350 -0.000 0.000 0.309 82 T C -0.776 173.920 174.700 -0.006 0.000 1.208 82 T CA -0.730 61.372 62.100 0.003 0.000 1.016 82 T CB 1.013 69.890 68.868 0.015 0.000 1.192 82 T HN 0.544 nan 8.240 nan 0.000 0.491 83 I N 0.090 120.650 120.570 -0.016 0.000 2.934 83 I HA 0.635 4.805 4.170 -0.000 0.000 0.306 83 I C -1.357 174.735 176.117 -0.041 0.000 1.110 83 I CA -0.963 60.322 61.300 -0.025 0.000 1.019 83 I CB 2.261 40.244 38.000 -0.028 0.000 1.227 83 I HN 0.852 nan 8.210 nan 0.000 0.434 84 E N 6.576 126.751 120.200 -0.042 0.000 2.281 84 E HA 0.461 4.811 4.350 -0.000 0.000 0.266 84 E C -1.497 175.075 176.600 -0.046 0.000 0.893 84 E CA -0.448 55.919 56.400 -0.056 0.000 0.798 84 E CB 2.484 32.155 29.700 -0.048 0.000 1.245 84 E HN 0.391 nan 8.360 nan 0.000 0.410 85 I N 2.926 123.464 120.570 -0.054 0.000 2.389 85 I HA 0.321 4.491 4.170 -0.000 0.000 0.288 85 I C -0.368 175.727 176.117 -0.038 0.000 0.999 85 I CA -1.113 60.164 61.300 -0.039 0.000 1.129 85 I CB 1.690 39.669 38.000 -0.036 0.000 1.288 85 I HN 0.151 nan 8.210 nan 0.000 0.444 86 V N 7.414 127.313 119.914 -0.026 0.000 2.350 86 V HA 0.378 4.498 4.120 -0.000 0.000 0.276 86 V C 0.130 176.218 176.094 -0.010 0.000 1.028 86 V CA -0.437 61.851 62.300 -0.019 0.000 0.860 86 V CB 1.215 33.029 31.823 -0.015 0.000 0.990 86 V HN 0.499 nan 8.190 nan 0.000 0.453 87 L N 4.662 125.880 121.223 -0.008 0.000 2.295 87 L HA 0.894 5.234 4.340 -0.000 0.000 0.285 87 L C 0.216 177.089 176.870 0.005 0.000 1.035 87 L CA -0.281 54.559 54.840 -0.001 0.000 0.806 87 L CB 1.675 43.733 42.059 -0.003 0.000 1.214 87 L HN 0.753 nan 8.230 nan 0.000 0.426 88 A N 3.543 126.367 122.820 0.007 0.000 2.486 88 A HA 0.587 4.907 4.320 -0.000 0.000 0.300 88 A C -0.684 176.906 177.584 0.010 0.000 1.048 88 A CA -0.831 51.213 52.037 0.011 0.000 0.696 88 A CB 1.466 20.473 19.000 0.011 0.000 1.278 88 A HN 0.687 nan 8.150 nan 0.000 0.405 89 K N 0.000 120.406 120.400 0.010 0.000 2.780 89 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 89 K CA 0.000 56.293 56.287 0.010 0.000 0.838 89 K CB 0.000 32.505 32.500 0.008 0.000 1.064 89 K HN 0.000 nan 8.250 nan 0.000 0.543