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 3oi2_1_S DATA FIRST_RESID 4 DATA SEQUENCE SLKKGVFVDD HLLEKVLELN AKGEKRLIKT WSRRSTIVPE MVGHTIAVYN DATA SEQUENCE GKQHVPVYIT ENMVGHKLGE FAPTRTYRG 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 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.574 174.600 -0.044 0.000 1.055 4 S CA 0.000 58.141 58.200 -0.098 0.000 1.107 4 S CB 0.000 63.173 63.200 -0.044 0.000 0.593 5 L N 1.922 123.127 121.223 -0.030 0.000 0.596 5 L HA -0.153 4.187 4.340 -0.000 0.000 0.356 5 L C 0.407 177.320 176.870 0.073 0.000 1.005 5 L CA 1.342 56.216 54.840 0.056 0.000 1.223 5 L CB -0.152 42.024 42.059 0.195 0.000 0.021 5 L HN 0.580 nan 8.230 nan 0.000 0.096 6 K N 0.228 120.669 120.400 0.068 0.000 2.548 6 K HA 0.157 4.477 4.320 -0.000 0.000 0.193 6 K C 0.771 177.397 176.600 0.044 0.000 1.714 6 K CA -0.024 56.293 56.287 0.050 0.000 1.024 6 K CB 0.290 32.808 32.500 0.030 0.000 1.484 6 K HN 0.463 nan 8.250 nan 0.000 0.602 7 K N 1.033 121.464 120.400 0.050 0.000 2.367 7 K HA 0.341 4.661 4.320 -0.000 0.000 0.198 7 K C 0.996 177.626 176.600 0.050 0.000 1.132 7 K CA 1.113 57.425 56.287 0.041 0.000 0.941 7 K CB 0.775 33.295 32.500 0.034 0.000 1.052 7 K HN 0.264 nan 8.250 nan 0.000 0.507 8 G N -1.056 107.791 108.800 0.078 0.000 2.887 8 G HA2 0.450 4.410 3.960 -0.000 0.000 0.277 8 G HA3 0.450 4.410 3.960 -0.000 0.000 0.277 8 G C -0.215 174.758 174.900 0.122 0.000 1.346 8 G CA -0.505 44.649 45.100 0.090 0.000 1.058 8 G HN -0.099 nan 8.290 nan 0.000 0.535 9 V N -0.228 119.728 119.914 0.071 0.000 3.382 9 V HA 0.131 4.251 4.120 -0.000 0.000 0.296 9 V C 0.882 176.683 176.094 -0.489 0.000 1.529 9 V CA 0.550 62.778 62.300 -0.120 0.000 1.048 9 V CB -1.141 30.570 31.823 -0.186 0.000 0.878 9 V HN 1.193 nan 8.190 nan 0.000 0.442 10 F N -0.850 119.109 119.950 0.014 0.000 3.106 10 F HA -0.244 4.283 4.527 -0.000 0.000 0.281 10 F C -0.080 175.734 175.800 0.023 0.000 0.869 10 F CA 0.517 58.530 58.000 0.021 0.000 1.014 10 F CB -2.104 36.910 39.000 0.023 0.000 1.131 10 F HN 0.093 nan 8.300 nan 0.000 0.546 11 V N 2.386 122.130 119.914 -0.283 0.000 2.488 11 V HA 0.257 4.377 4.120 -0.000 0.000 0.277 11 V C 0.408 176.459 176.094 -0.072 0.000 1.046 11 V CA -0.366 61.794 62.300 -0.235 0.000 0.986 11 V CB 0.691 32.348 31.823 -0.277 0.000 0.989 11 V HN 0.284 nan 8.190 nan 0.000 0.475 12 D N 4.905 125.286 120.400 -0.032 0.000 2.434 12 D HA 0.097 4.737 4.640 -0.000 0.000 0.252 12 D C 0.628 176.886 176.300 -0.069 0.000 1.185 12 D CA 0.397 54.405 54.000 0.015 0.000 0.886 12 D CB 0.664 41.503 40.800 0.065 0.000 1.148 12 D HN 0.570 nan 8.370 nan 0.000 0.483 13 D N 1.303 121.715 120.400 0.020 0.000 2.344 13 D HA -0.073 4.567 4.640 -0.000 0.000 0.242 13 D C 1.188 177.511 176.300 0.038 0.000 1.159 13 D CA 0.256 54.256 54.000 0.001 0.000 0.859 13 D CB 0.114 40.927 40.800 0.021 0.000 0.925 13 D HN 0.639 nan 8.370 nan 0.000 0.510 14 H N -1.004 118.071 119.070 0.008 0.000 2.622 14 H HA 0.112 4.668 4.556 -0.000 0.000 0.269 14 H C 1.438 176.770 175.328 0.007 0.000 0.977 14 H CA -0.329 55.726 56.048 0.010 0.000 1.179 14 H CB 0.376 30.152 29.762 0.023 0.000 1.458 14 H HN 0.041 nan 8.280 nan 0.000 0.531 15 L N 0.391 121.407 121.223 -0.346 0.000 2.286 15 L HA 0.037 4.377 4.340 -0.000 0.000 0.203 15 L C 2.287 179.082 176.870 -0.126 0.000 1.068 15 L CA 0.384 55.090 54.840 -0.222 0.000 0.811 15 L CB -0.625 41.278 42.059 -0.259 0.000 0.989 15 L HN 0.178 nan 8.230 nan 0.000 0.467 16 L N 0.387 121.541 121.223 -0.114 0.000 2.042 16 L HA -0.218 4.122 4.340 -0.000 0.000 0.210 16 L C 2.557 179.397 176.870 -0.050 0.000 1.076 16 L CA 1.650 56.446 54.840 -0.073 0.000 0.749 16 L CB -0.706 41.316 42.059 -0.061 0.000 0.893 16 L HN 0.310 nan 8.230 nan 0.000 0.432 17 E N -0.410 119.772 120.200 -0.031 0.000 2.106 17 E HA -0.265 4.085 4.350 -0.000 0.000 0.192 17 E C 1.893 178.481 176.600 -0.020 0.000 0.984 17 E CA 1.001 57.395 56.400 -0.010 0.000 0.806 17 E CB 0.127 29.841 29.700 0.023 0.000 0.750 17 E HN 0.150 nan 8.360 nan 0.000 0.458 18 K N -0.543 119.840 120.400 -0.028 0.000 2.426 18 K HA 0.058 4.378 4.320 -0.000 0.000 0.193 18 K C 0.905 177.449 176.600 -0.094 0.000 1.028 18 K CA 0.317 56.578 56.287 -0.043 0.000 1.047 18 K CB 0.727 33.215 32.500 -0.021 0.000 0.821 18 K HN 0.014 nan 8.250 nan 0.000 0.513 19 V N 0.153 120.006 119.914 -0.101 0.000 3.556 19 V HA 0.143 4.263 4.120 -0.000 0.000 0.287 19 V C 1.049 177.086 176.094 -0.095 0.000 1.422 19 V CA 0.121 62.334 62.300 -0.145 0.000 1.038 19 V CB 0.256 32.004 31.823 -0.125 0.000 0.850 19 V HN 0.131 nan 8.190 nan 0.000 0.437 20 L N 0.658 121.844 121.223 -0.062 0.000 2.640 20 L HA 0.194 4.534 4.340 -0.000 0.000 0.230 20 L C 2.131 178.980 176.870 -0.034 0.000 1.123 20 L CA 0.672 55.490 54.840 -0.037 0.000 0.900 20 L CB 0.213 42.256 42.059 -0.027 0.000 1.146 20 L HN 0.488 nan 8.230 nan 0.000 0.484 21 E N -0.533 119.640 120.200 -0.045 0.000 2.431 21 E HA -0.029 4.321 4.350 -0.000 0.000 0.200 21 E C 1.876 178.444 176.600 -0.053 0.000 0.995 21 E CA -0.001 56.377 56.400 -0.038 0.000 0.915 21 E CB 0.295 29.977 29.700 -0.031 0.000 0.930 21 E HN 0.217 nan 8.360 nan 0.000 0.496 22 L N 1.413 122.581 121.223 -0.093 0.000 2.509 22 L HA 0.112 4.452 4.340 -0.000 0.000 0.222 22 L C 1.660 178.478 176.870 -0.086 0.000 1.123 22 L CA 0.960 55.718 54.840 -0.137 0.000 0.856 22 L CB -0.710 41.175 42.059 -0.291 0.000 0.985 22 L HN 0.294 nan 8.230 nan 0.000 0.456 23 N N 0.540 119.214 118.700 -0.043 0.000 2.494 23 N HA -0.025 4.715 4.740 -0.000 0.000 0.182 23 N C 0.902 176.419 175.510 0.012 0.000 1.076 23 N CA 0.365 53.424 53.050 0.016 0.000 0.908 23 N CB 0.204 38.699 38.487 0.014 0.000 0.967 23 N HN 0.188 nan 8.380 nan 0.000 0.449 24 A N 0.975 123.793 122.820 -0.004 0.000 2.899 24 A HA 0.190 4.510 4.320 -0.000 0.000 0.287 24 A C 0.433 178.021 177.584 0.006 0.000 1.715 24 A CA -0.058 51.979 52.037 -0.001 0.000 1.393 24 A CB -0.740 18.255 19.000 -0.007 0.000 1.070 24 A HN 0.492 nan 8.150 nan 0.000 0.587 25 K N 0.136 120.544 120.400 0.014 0.000 3.583 25 K HA -0.172 4.147 4.320 -0.000 0.000 0.287 25 K C 0.688 177.308 176.600 0.034 0.000 1.269 25 K CA 0.893 57.191 56.287 0.018 0.000 0.998 25 K CB -1.978 30.529 32.500 0.012 0.000 1.284 25 K HN 2.231 nan 8.250 nan 0.000 0.472 26 G N 1.541 110.370 108.800 0.049 0.000 2.623 26 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.281 26 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.281 26 G C -0.024 174.940 174.900 0.106 0.000 1.087 26 G CA 0.554 45.719 45.100 0.107 0.000 1.244 26 G HN 0.288 nan 8.290 nan 0.000 0.544 27 E N 0.584 120.813 120.200 0.049 0.000 4.556 27 E HA 0.417 4.767 4.350 -0.000 0.000 0.530 27 E C 1.858 178.495 176.600 0.062 0.000 1.427 27 E CA -0.005 56.413 56.400 0.030 0.000 3.438 27 E CB 0.238 29.931 29.700 -0.012 0.000 1.625 27 E HN 0.335 nan 8.360 nan 0.000 0.559 28 K N 0.048 120.461 120.400 0.021 0.000 3.045 28 K HA 0.032 4.352 4.320 -0.000 0.000 0.355 28 K C 1.184 177.821 176.600 0.063 0.000 1.033 28 K CA 0.706 57.017 56.287 0.040 0.000 1.253 28 K CB -0.139 32.369 32.500 0.013 0.000 1.198 28 K HN 0.394 nan 8.250 nan 0.000 0.487 29 R N -1.353 119.165 120.500 0.029 0.000 2.390 29 R HA 0.229 4.569 4.340 -0.000 0.000 0.201 29 R C 0.322 176.611 176.300 -0.019 0.000 0.908 29 R CA -0.127 55.992 56.100 0.032 0.000 1.480 29 R CB -0.984 29.381 30.300 0.109 0.000 1.681 29 R HN 0.225 nan 8.270 nan 0.000 0.464 30 L N 2.968 124.182 121.223 -0.015 0.000 2.774 30 L HA 0.262 4.602 4.340 -0.000 0.000 0.279 30 L C -0.515 176.324 176.870 -0.052 0.000 1.137 30 L CA 0.436 55.261 54.840 -0.026 0.000 1.021 30 L CB 0.115 42.166 42.059 -0.013 0.000 1.366 30 L HN 0.377 nan 8.230 nan 0.000 0.471 31 I N 4.943 125.469 120.570 -0.073 0.000 2.548 31 I HA 0.309 4.479 4.170 -0.000 0.000 0.287 31 I C -1.113 174.916 176.117 -0.147 0.000 1.103 31 I CA -0.690 60.554 61.300 -0.093 0.000 1.049 31 I CB 1.230 39.177 38.000 -0.088 0.000 1.232 31 I HN 0.446 nan 8.210 nan 0.000 0.429 32 K N 5.322 125.599 120.400 -0.204 0.000 2.244 32 K HA 0.634 4.954 4.320 -0.000 0.000 0.260 32 K C -0.737 175.645 176.600 -0.363 0.000 0.951 32 K CA -0.607 55.410 56.287 -0.450 0.000 0.826 32 K CB 2.313 34.389 32.500 -0.707 0.000 1.108 32 K HN 0.564 nan 8.250 nan 0.000 0.433 33 T N 0.594 114.884 114.554 -0.441 0.000 2.816 33 T HA 0.419 4.769 4.350 -0.000 0.000 0.299 33 T C -1.300 173.296 174.700 -0.174 0.000 1.230 33 T CA -0.622 61.422 62.100 -0.093 0.000 1.007 33 T CB 0.875 69.785 68.868 0.071 0.000 1.289 33 T HN 0.662 nan 8.240 nan 0.000 0.508 34 W N 2.679 124.086 121.300 0.178 0.000 1.903 34 W HA 0.302 4.962 4.660 -0.000 0.000 0.349 34 W C 0.629 177.256 176.519 0.181 0.000 0.814 34 W CA -0.552 56.904 57.345 0.185 0.000 2.728 34 W CB 0.288 29.802 29.460 0.089 0.000 1.621 34 W HN 0.740 nan 8.180 nan 0.000 0.644 35 S N -0.355 115.527 115.700 0.303 0.000 2.312 35 S HA 0.151 4.621 4.470 -0.000 0.000 0.211 35 S C 1.009 175.712 174.600 0.172 0.000 1.315 35 S CA -0.741 57.597 58.200 0.231 0.000 1.267 35 S CB -0.118 63.170 63.200 0.147 0.000 1.072 35 S HN 0.414 nan 8.310 nan 0.000 0.490 36 R N 1.205 121.818 120.500 0.187 0.000 2.323 36 R HA 0.086 4.426 4.340 -0.000 0.000 0.198 36 R C 1.419 177.823 176.300 0.173 0.000 0.988 36 R CA 0.231 56.428 56.100 0.163 0.000 1.041 36 R CB -0.457 29.933 30.300 0.150 0.000 0.926 36 R HN 0.579 nan 8.270 nan 0.000 0.476 37 R N 0.727 121.342 120.500 0.192 0.000 2.210 37 R HA 0.089 4.429 4.340 -0.000 0.000 0.203 37 R C 0.805 177.310 176.300 0.341 0.000 1.010 37 R CA 0.631 56.861 56.100 0.216 0.000 1.008 37 R CB 0.023 30.442 30.300 0.199 0.000 0.923 37 R HN 0.198 nan 8.270 nan 0.000 0.469 38 S N 0.181 116.044 115.700 0.271 0.000 2.713 38 S HA 0.363 4.833 4.470 -0.000 0.000 0.283 38 S C 0.001 174.658 174.600 0.095 0.000 1.161 38 S CA -0.822 57.493 58.200 0.193 0.000 0.999 38 S CB 1.716 64.916 63.200 -0.000 0.000 1.039 38 S HN 0.053 nan 8.310 nan 0.000 0.548 39 T N 1.529 115.958 114.554 -0.208 0.000 2.913 39 T HA 0.403 4.753 4.350 -0.000 0.000 0.287 39 T C 0.249 174.900 174.700 -0.082 0.000 1.008 39 T CA -0.466 61.568 62.100 -0.110 0.000 1.067 39 T CB 0.166 68.884 68.868 -0.249 0.000 0.996 39 T HN 0.532 nan 8.240 nan 0.000 0.513 40 I N 2.467 123.033 120.570 -0.006 0.000 2.533 40 I HA 0.127 4.297 4.170 -0.000 0.000 0.284 40 I C 0.141 176.226 176.117 -0.053 0.000 1.109 40 I CA -0.474 60.811 61.300 -0.025 0.000 1.412 40 I CB 0.544 38.544 38.000 -0.001 0.000 1.396 40 I HN 0.237 nan 8.210 nan 0.000 0.543 41 V N 8.623 128.497 119.914 -0.067 0.000 2.546 41 V HA 0.210 4.330 4.120 -0.000 0.000 0.284 41 V C -1.740 174.325 176.094 -0.050 0.000 1.050 41 V CA -1.549 60.712 62.300 -0.065 0.000 0.981 41 V CB 0.769 32.551 31.823 -0.068 0.000 0.990 41 V HN 0.639 nan 8.190 nan 0.000 0.474 42 P HA 0.016 nan 4.420 nan 0.000 0.268 42 P C 0.524 177.803 177.300 -0.036 0.000 1.208 42 P CA 0.334 63.412 63.100 -0.037 0.000 0.777 42 P CB 0.698 32.380 31.700 -0.030 0.000 0.875 43 E N -0.114 120.061 120.200 -0.041 0.000 4.459 43 E HA -0.236 4.114 4.350 -0.000 0.000 0.312 43 E C 0.582 177.147 176.600 -0.059 0.000 0.670 43 E CA 0.689 57.064 56.400 -0.042 0.000 1.781 43 E CB -1.534 28.154 29.700 -0.019 0.000 1.823 43 E HN 0.226 nan 8.360 nan 0.000 0.453 44 M N 1.658 121.231 119.600 -0.046 0.000 2.740 44 M HA 0.074 4.554 4.480 -0.000 0.000 0.230 44 M C 0.415 176.628 176.300 -0.146 0.000 1.100 44 M CA 0.729 56.009 55.300 -0.034 0.000 1.047 44 M CB 0.118 32.704 32.600 -0.023 0.000 1.652 44 M HN 0.268 nan 8.290 nan 0.000 0.528 45 V N -1.175 118.635 119.914 -0.174 0.000 2.425 45 V HA 0.589 4.709 4.120 -0.000 0.000 0.276 45 V C 1.082 176.997 176.094 -0.298 0.000 1.017 45 V CA 0.487 62.661 62.300 -0.210 0.000 1.062 45 V CB -0.477 31.271 31.823 -0.125 0.000 0.997 45 V HN 0.709 nan 8.190 nan 0.000 0.476 46 G N 3.855 112.410 108.800 -0.410 0.000 2.307 46 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.210 46 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.210 46 G C 0.186 174.872 174.900 -0.357 0.000 1.005 46 G CA 0.093 44.952 45.100 -0.400 0.000 0.634 46 G HN 0.958 nan 8.290 nan 0.000 0.496 47 H N 3.107 122.037 119.070 -0.233 0.000 2.998 47 H HA 0.385 4.941 4.556 -0.000 0.000 0.241 47 H C 1.105 176.302 175.328 -0.219 0.000 1.852 47 H CA 0.644 56.587 56.048 -0.176 0.000 1.419 47 H CB -0.756 28.930 29.762 -0.126 0.000 1.793 47 H HN 0.549 nan 8.280 nan 0.000 0.553 48 T N 0.499 114.967 114.554 -0.144 0.000 2.800 48 T HA 0.117 4.467 4.350 -0.000 0.000 0.283 48 T C 0.551 175.196 174.700 -0.093 0.000 0.999 48 T CA -0.409 61.586 62.100 -0.174 0.000 1.176 48 T CB -0.240 68.582 68.868 -0.077 0.000 0.973 48 T HN 0.201 nan 8.240 nan 0.000 0.519 49 I N 2.307 122.816 120.570 -0.103 0.000 2.378 49 I HA 0.590 4.760 4.170 -0.000 0.000 0.291 49 I C 0.453 176.535 176.117 -0.059 0.000 0.992 49 I CA -1.255 59.997 61.300 -0.079 0.000 1.154 49 I CB 1.293 39.247 38.000 -0.077 0.000 1.315 49 I HN 0.839 nan 8.210 nan 0.000 0.448 50 A N 6.149 128.923 122.820 -0.076 0.000 2.320 50 A HA 0.760 5.080 4.320 -0.000 0.000 0.287 50 A C -0.232 177.315 177.584 -0.061 0.000 1.181 50 A CA -0.376 51.627 52.037 -0.057 0.000 0.831 50 A CB 0.391 19.334 19.000 -0.095 0.000 1.102 50 A HN 0.552 nan 8.150 nan 0.000 0.513 51 V N 2.425 122.355 119.914 0.027 0.000 2.769 51 V HA 0.285 4.405 4.120 -0.000 0.000 0.312 51 V C -0.953 175.201 176.094 0.101 0.000 1.061 51 V CA -0.595 61.736 62.300 0.052 0.000 0.931 51 V CB 1.838 33.697 31.823 0.060 0.000 1.010 51 V HN 0.803 nan 8.190 nan 0.000 0.433 52 Y N 4.375 124.622 120.300 -0.088 0.000 2.327 52 Y HA 0.293 4.843 4.550 -0.000 0.000 0.336 52 Y C 1.485 177.367 175.900 -0.029 0.000 1.035 52 Y CA -0.399 57.608 58.100 -0.154 0.000 1.165 52 Y CB 1.110 39.352 38.460 -0.363 0.000 1.181 52 Y HN 0.774 nan 8.280 nan 0.000 0.494 53 N N 2.464 120.954 118.700 -0.351 0.000 2.220 53 N HA 0.208 4.948 4.740 -0.000 0.000 0.195 53 N C 0.937 176.307 175.510 -0.233 0.000 1.123 53 N CA 0.726 53.661 53.050 -0.192 0.000 0.874 53 N CB 1.238 39.639 38.487 -0.144 0.000 0.995 53 N HN 0.871 nan 8.380 nan 0.000 0.498 54 G N 0.988 109.452 108.800 -0.559 0.000 2.901 54 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.194 54 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.194 54 G C 0.936 175.605 174.900 -0.386 0.000 1.020 54 G CA 0.333 45.271 45.100 -0.270 0.000 0.787 54 G HN 0.345 nan 8.290 nan 0.000 0.477 55 K N 0.468 120.512 120.400 -0.593 0.000 2.312 55 K HA 0.417 4.737 4.320 -0.000 0.000 0.206 55 K C 1.268 177.630 176.600 -0.395 0.000 1.121 55 K CA 1.553 57.642 56.287 -0.330 0.000 0.923 55 K CB 0.067 32.454 32.500 -0.188 0.000 1.162 55 K HN 0.648 nan 8.250 nan 0.000 0.478 56 Q N -1.736 117.709 119.800 -0.591 0.000 2.975 56 Q HA 0.340 4.680 4.340 -0.000 0.000 0.352 56 Q C -1.034 174.700 176.000 -0.443 0.000 0.817 56 Q CA -1.003 54.577 55.803 -0.371 0.000 0.830 56 Q CB 0.896 29.547 28.738 -0.145 0.000 1.346 56 Q HN 0.003 nan 8.270 nan 0.000 0.505 57 H N 1.229 120.282 119.070 -0.028 0.000 2.638 57 H HA 0.337 4.893 4.556 0.000 0.000 0.303 57 H C -0.555 174.741 175.328 -0.053 0.000 1.034 57 H CA -0.478 55.537 56.048 -0.056 0.000 1.225 57 H CB 1.437 31.157 29.762 -0.070 0.000 1.394 57 H HN 0.487 nan 8.280 nan 0.000 0.477 58 V N 2.755 122.698 119.914 0.049 0.000 2.415 58 V HA 0.196 4.316 4.120 -0.000 0.000 0.267 58 V C -1.999 174.120 176.094 0.041 0.000 1.042 58 V CA -1.766 60.552 62.300 0.031 0.000 1.000 58 V CB 0.821 32.653 31.823 0.015 0.000 1.015 58 V HN 0.465 nan 8.190 nan 0.000 0.478 59 P HA 0.066 nan 4.420 nan 0.000 0.238 59 P C 0.184 177.515 177.300 0.051 0.000 1.714 59 P CA 0.216 63.339 63.100 0.037 0.000 0.908 59 P CB 0.325 32.050 31.700 0.043 0.000 1.893 60 V N 2.225 122.165 119.914 0.044 0.000 2.450 60 V HA 0.002 4.122 4.120 -0.000 0.000 0.281 60 V C 0.163 176.276 176.094 0.033 0.000 1.019 60 V CA -0.502 61.833 62.300 0.057 0.000 1.062 60 V CB -0.776 31.091 31.823 0.073 0.000 0.979 60 V HN 0.166 nan 8.190 nan 0.000 0.477 61 Y N 6.063 126.333 120.300 -0.051 0.000 2.607 61 Y HA 0.282 4.832 4.550 -0.000 0.000 0.348 61 Y C 0.180 176.000 175.900 -0.133 0.000 1.261 61 Y CA 0.439 58.496 58.100 -0.071 0.000 1.480 61 Y CB 0.756 39.183 38.460 -0.055 0.000 1.358 61 Y HN 0.690 nan 8.280 nan 0.000 0.630 62 I N 4.341 124.499 120.570 -0.686 0.000 2.503 62 I HA 0.280 4.450 4.170 -0.000 0.000 0.282 62 I C -0.717 175.146 176.117 -0.424 0.000 1.059 62 I CA 0.186 61.202 61.300 -0.474 0.000 1.081 62 I CB 1.358 39.125 38.000 -0.389 0.000 1.210 62 I HN 0.680 nan 8.210 nan 0.000 0.450 63 T N 3.564 118.013 114.554 -0.175 0.000 2.910 63 T HA 0.349 4.699 4.350 -0.000 0.000 0.287 63 T C 1.004 175.665 174.700 -0.064 0.000 1.050 63 T CA -0.115 61.949 62.100 -0.061 0.000 1.011 63 T CB 1.211 70.137 68.868 0.096 0.000 1.195 63 T HN 0.679 nan 8.240 nan 0.000 0.540 64 E N 1.015 121.197 120.200 -0.030 0.000 2.333 64 E HA -0.185 4.165 4.350 -0.000 0.000 0.198 64 E C 1.172 177.778 176.600 0.010 0.000 1.007 64 E CA 1.104 57.494 56.400 -0.018 0.000 0.845 64 E CB -0.339 29.355 29.700 -0.011 0.000 0.766 64 E HN 0.459 nan 8.360 nan 0.000 0.507 65 N N 1.298 120.010 118.700 0.020 0.000 2.258 65 N HA -0.125 4.615 4.740 -0.000 0.000 0.187 65 N C 0.741 176.313 175.510 0.103 0.000 1.012 65 N CA 1.666 54.750 53.050 0.055 0.000 0.870 65 N CB -0.212 38.308 38.487 0.055 0.000 0.977 65 N HN 0.509 nan 8.380 nan 0.000 0.434 66 M N -1.869 117.764 119.600 0.056 0.000 2.190 66 M HA 0.463 4.943 4.480 -0.000 0.000 0.312 66 M C -0.703 175.647 176.300 0.083 0.000 0.990 66 M CA -0.470 54.916 55.300 0.142 0.000 0.927 66 M CB 2.188 34.698 32.600 -0.149 0.000 1.571 66 M HN -0.258 nan 8.290 nan 0.000 0.427 67 V N 2.560 122.559 119.914 0.142 0.000 3.261 67 V HA 0.212 4.332 4.120 -0.000 0.000 0.212 67 V C 1.896 178.017 176.094 0.044 0.000 1.381 67 V CA 1.163 63.494 62.300 0.053 0.000 1.322 67 V CB 0.223 32.056 31.823 0.017 0.000 1.188 67 V HN 0.997 nan 8.190 nan 0.000 0.520 68 G N 0.195 108.992 108.800 -0.006 0.000 2.484 68 G HA2 -0.057 3.903 3.960 -0.000 0.000 0.218 68 G HA3 -0.057 3.903 3.960 -0.000 0.000 0.218 68 G C 0.634 175.499 174.900 -0.059 0.000 1.130 68 G CA 0.343 45.397 45.100 -0.077 0.000 0.784 68 G HN 0.517 nan 8.290 nan 0.000 0.543 69 H N 0.513 119.682 119.070 0.164 0.000 2.607 69 H HA 0.242 4.798 4.556 -0.000 0.000 0.367 69 H C 0.211 175.672 175.328 0.222 0.000 1.181 69 H CA -0.035 56.146 56.048 0.221 0.000 1.402 69 H CB 0.853 30.862 29.762 0.412 0.000 1.474 69 H HN -0.001 nan 8.280 nan 0.000 0.596 70 K N 1.587 122.190 120.400 0.339 0.000 2.107 70 K HA 0.150 4.470 4.320 -0.000 0.000 0.251 70 K C 1.314 178.094 176.600 0.301 0.000 1.012 70 K CA -0.575 55.872 56.287 0.267 0.000 0.920 70 K CB 0.782 33.415 32.500 0.222 0.000 1.033 70 K HN 0.478 nan 8.250 nan 0.000 0.478 71 L N 1.212 122.564 121.223 0.215 0.000 2.711 71 L HA -0.006 4.334 4.340 -0.000 0.000 0.242 71 L C 1.490 178.474 176.870 0.189 0.000 1.153 71 L CA 0.526 55.483 54.840 0.195 0.000 0.898 71 L CB -0.402 41.723 42.059 0.110 0.000 1.044 71 L HN 0.804 nan 8.230 nan 0.000 0.437 72 G N -1.295 107.611 108.800 0.178 0.000 2.848 72 G HA2 -0.006 3.954 3.960 -0.000 0.000 0.213 72 G HA3 -0.006 3.954 3.960 -0.000 0.000 0.213 72 G C 1.289 176.221 174.900 0.053 0.000 1.101 72 G CA -0.202 44.967 45.100 0.115 0.000 0.778 72 G HN 0.283 nan 8.290 nan 0.000 0.536 73 E N -0.055 120.159 120.200 0.024 0.000 2.158 73 E HA 0.026 4.376 4.350 -0.000 0.000 0.191 73 E C 0.341 176.705 176.600 -0.393 0.000 0.982 73 E CA 0.424 56.687 56.400 -0.229 0.000 0.823 73 E CB -0.044 29.422 29.700 -0.391 0.000 0.766 73 E HN 0.510 nan 8.360 nan 0.000 0.468 74 F N 0.538 120.479 119.950 -0.015 0.000 2.916 74 F HA 0.362 4.889 4.527 0.000 0.000 0.294 74 F C 0.117 175.908 175.800 -0.016 0.000 1.189 74 F CA -0.395 57.589 58.000 -0.028 0.000 1.369 74 F CB 0.859 39.842 39.000 -0.028 0.000 0.961 74 F HN -0.181 nan 8.300 nan 0.000 0.508 75 A N 1.416 124.279 122.820 0.072 0.000 2.550 75 A HA 0.521 4.841 4.320 -0.000 0.000 0.282 75 A C -2.813 174.766 177.584 -0.009 0.000 1.071 75 A CA -1.313 50.746 52.037 0.037 0.000 0.838 75 A CB 0.695 19.719 19.000 0.041 0.000 1.361 75 A HN -0.032 nan 8.150 nan 0.000 0.408 76 P HA 0.138 nan 4.420 nan 0.000 0.267 76 P C 0.927 178.203 177.300 -0.040 0.000 1.205 76 P CA 0.369 63.449 63.100 -0.034 0.000 0.765 76 P CB 1.053 32.734 31.700 -0.031 0.000 0.828 77 T N 1.273 115.807 114.554 -0.034 0.000 2.976 77 T HA 0.090 4.440 4.350 -0.000 0.000 0.257 77 T C 0.841 175.525 174.700 -0.027 0.000 1.051 77 T CA 0.303 62.383 62.100 -0.033 0.000 1.141 77 T CB 0.083 68.941 68.868 -0.016 0.000 0.881 77 T HN 0.341 nan 8.240 nan 0.000 0.461 78 R N 1.315 121.804 120.500 -0.019 0.000 2.732 78 R HA 0.622 4.962 4.340 -0.000 0.000 0.278 78 R C -0.770 175.534 176.300 0.007 0.000 0.976 78 R CA -0.637 55.462 56.100 -0.003 0.000 0.963 78 R CB 1.466 31.768 30.300 0.004 0.000 1.150 78 R HN 0.118 nan 8.270 nan 0.000 0.478 79 T N 1.390 115.966 114.554 0.035 0.000 2.922 79 T HA 0.170 4.520 4.350 -0.000 0.000 0.285 79 T C -0.481 174.315 174.700 0.160 0.000 1.005 79 T CA -0.330 61.809 62.100 0.065 0.000 1.061 79 T CB 0.462 69.363 68.868 0.055 0.000 1.007 79 T HN 0.767 nan 8.240 nan 0.000 0.502 80 Y N 0.808 121.098 120.300 -0.016 0.000 3.535 80 Y HA -0.215 4.335 4.550 0.000 0.000 0.220 80 Y C -0.318 175.574 175.900 -0.014 0.000 1.477 80 Y CA -0.505 57.587 58.100 -0.013 0.000 1.658 80 Y CB -1.660 36.793 38.460 -0.011 0.000 1.552 80 Y HN 0.576 nan 8.280 nan 0.000 0.596 81 R N 1.348 121.750 120.500 -0.164 0.000 2.738 81 R HA 0.753 5.093 4.340 -0.000 0.000 0.268 81 R C 0.985 177.111 176.300 -0.291 0.000 1.062 81 R CA 0.596 56.570 56.100 -0.211 0.000 1.158 81 R CB 0.694 30.929 30.300 -0.108 0.000 1.046 81 R HN 0.849 nan 8.270 nan 0.000 0.493 82 G N 0.000 108.653 108.800 -0.245 0.000 5.446 82 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 82 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 82 G CA 0.000 nan 45.100 nan 0.000 0.502 82 G HN 0.000 nan 8.290 nan 0.000 0.925