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 3pyu_1_S DATA FIRST_RESID 4 DATA SEQUENCE SLKKGVFVDD HLLEKVLELN AKGEKRLIKT WSRRSTIVPE MVGHTIAVYN DATA SEQUENCE GKQHVPVYIT ENMVGHKLGE FAPTRTYR 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 0.000 4 S C 0.000 174.591 174.600 -0.015 0.000 0.000 4 S CA 0.000 58.160 58.200 -0.067 0.000 0.000 4 S CB 0.000 63.192 63.200 -0.013 0.000 0.000 5 L N 3.144 124.346 121.223 -0.035 0.000 3.573 5 L HA -0.159 4.181 4.340 0.000 0.000 0.578 5 L C 1.564 178.490 176.870 0.092 0.000 1.299 5 L CA 0.902 55.772 54.840 0.050 0.000 0.914 5 L CB -1.046 41.118 42.059 0.174 0.000 1.563 5 L HN 0.535 nan 8.230 nan 0.000 0.860 6 K N 0.864 121.292 120.400 0.046 0.000 2.025 6 K HA -0.136 4.184 4.320 0.000 0.000 0.207 6 K C 0.583 177.206 176.600 0.040 0.000 1.049 6 K CA 1.132 57.443 56.287 0.039 0.000 0.933 6 K CB 0.045 32.557 32.500 0.020 0.000 0.714 6 K HN 0.352 nan 8.250 nan 0.000 0.438 7 K N 1.515 121.936 120.400 0.034 0.000 2.310 7 K HA 0.372 4.692 4.320 0.000 0.000 0.290 7 K C -0.322 176.308 176.600 0.049 0.000 1.077 7 K CA 0.686 56.992 56.287 0.032 0.000 0.922 7 K CB 0.709 33.222 32.500 0.021 0.000 1.057 7 K HN 0.570 nan 8.250 nan 0.000 0.479 8 G N 1.213 110.042 108.800 0.049 0.000 3.396 8 G HA2 -0.191 3.769 3.960 0.000 0.000 0.682 8 G HA3 -0.191 3.769 3.960 0.000 0.000 0.682 8 G C -0.385 174.576 174.900 0.103 0.000 0.924 8 G CA -0.912 44.224 45.100 0.060 0.000 0.770 8 G HN 0.378 nan 8.290 nan 0.000 0.484 9 V N 5.237 125.190 119.914 0.064 0.000 2.341 9 V HA 0.366 4.486 4.120 0.000 0.000 0.248 9 V C 1.306 177.398 176.094 -0.004 0.000 1.107 9 V CA 0.129 62.452 62.300 0.038 0.000 1.069 9 V CB -1.255 30.535 31.823 -0.054 0.000 1.177 9 V HN 1.037 nan 8.190 nan 0.000 0.492 10 F N 4.365 124.312 119.950 -0.005 0.000 2.646 10 F HA 0.444 4.971 4.527 -0.000 0.000 0.363 10 F C -0.015 175.781 175.800 -0.007 0.000 1.143 10 F CA -0.073 57.926 58.000 -0.003 0.000 1.356 10 F CB 0.071 39.073 39.000 0.002 0.000 1.055 10 F HN 0.322 nan 8.300 nan 0.000 0.606 11 V N 1.149 121.071 119.914 0.013 0.000 2.952 11 V HA 0.135 4.255 4.120 0.000 0.000 0.262 11 V C -1.520 174.556 176.094 -0.031 0.000 1.859 11 V CA -1.085 61.165 62.300 -0.083 0.000 0.919 11 V CB 1.477 33.191 31.823 -0.182 0.000 1.378 11 V HN 1.027 nan 8.190 nan 0.000 0.440 12 D N 2.752 123.099 120.400 -0.087 0.000 2.339 12 D HA 0.292 4.932 4.640 0.000 0.000 0.245 12 D C 0.684 176.889 176.300 -0.157 0.000 1.115 12 D CA 0.611 54.540 54.000 -0.118 0.000 0.917 12 D CB 1.540 42.166 40.800 -0.291 0.000 1.192 12 D HN 0.815 nan 8.370 nan 0.000 0.428 13 D N 0.528 120.900 120.400 -0.047 0.000 2.224 13 D HA -0.194 4.446 4.640 0.000 0.000 0.205 13 D C 1.507 177.798 176.300 -0.016 0.000 0.965 13 D CA 0.989 54.978 54.000 -0.019 0.000 0.852 13 D CB -0.416 40.405 40.800 0.034 0.000 0.947 13 D HN 0.639 nan 8.370 nan 0.000 0.494 14 H N 0.416 119.497 119.070 0.019 0.000 2.491 14 H HA -0.006 4.550 4.556 0.000 0.000 0.290 14 H C 1.960 177.292 175.328 0.006 0.000 1.050 14 H CA 0.099 56.158 56.048 0.019 0.000 1.309 14 H CB -0.199 29.586 29.762 0.039 0.000 1.392 14 H HN 0.050 nan 8.280 nan 0.000 0.554 15 L N 0.730 121.709 121.223 -0.407 0.000 1.961 15 L HA -0.136 4.204 4.340 0.000 0.000 0.209 15 L C 2.752 179.538 176.870 -0.140 0.000 1.075 15 L CA 0.945 55.631 54.840 -0.257 0.000 0.749 15 L CB -1.035 40.848 42.059 -0.294 0.000 0.890 15 L HN 0.252 nan 8.230 nan 0.000 0.433 16 L N 0.034 121.181 121.223 -0.127 0.000 2.089 16 L HA -0.244 4.096 4.340 0.000 0.000 0.213 16 L C 2.567 179.402 176.870 -0.059 0.000 1.079 16 L CA 1.587 56.375 54.840 -0.085 0.000 0.758 16 L CB -0.850 41.169 42.059 -0.066 0.000 0.891 16 L HN 0.368 nan 8.230 nan 0.000 0.433 17 E N -0.209 119.969 120.200 -0.036 0.000 2.028 17 E HA -0.257 4.093 4.350 0.000 0.000 0.191 17 E C 1.911 178.504 176.600 -0.011 0.000 0.988 17 E CA 0.892 57.288 56.400 -0.007 0.000 0.799 17 E CB 0.041 29.758 29.700 0.029 0.000 0.755 17 E HN 0.109 nan 8.360 nan 0.000 0.447 18 K N 0.088 120.485 120.400 -0.005 0.000 2.555 18 K HA -0.020 4.300 4.320 0.000 0.000 0.193 18 K C 1.191 177.747 176.600 -0.073 0.000 1.032 18 K CA 0.368 56.648 56.287 -0.011 0.000 1.004 18 K CB 0.246 32.764 32.500 0.031 0.000 0.804 18 K HN 0.130 nan 8.250 nan 0.000 0.496 19 V N -0.753 119.098 119.914 -0.106 0.000 3.572 19 V HA 0.157 4.277 4.120 0.000 0.000 0.260 19 V C 1.389 177.415 176.094 -0.113 0.000 1.324 19 V CA 0.126 62.313 62.300 -0.188 0.000 1.068 19 V CB 0.073 31.733 31.823 -0.270 0.000 0.837 19 V HN 0.221 nan 8.190 nan 0.000 0.450 20 L N 0.906 122.091 121.223 -0.063 0.000 2.072 20 L HA -0.113 4.227 4.340 0.000 0.000 0.205 20 L C 2.514 179.376 176.870 -0.014 0.000 1.079 20 L CA 2.230 57.052 54.840 -0.029 0.000 0.752 20 L CB -0.496 41.551 42.059 -0.021 0.000 0.906 20 L HN 0.576 nan 8.230 nan 0.000 0.436 21 E N -0.055 120.136 120.200 -0.014 0.000 2.401 21 E HA -0.203 4.147 4.350 0.000 0.000 0.199 21 E C 2.016 178.618 176.600 0.002 0.000 1.023 21 E CA 0.834 57.232 56.400 -0.003 0.000 0.859 21 E CB -0.087 29.612 29.700 -0.001 0.000 0.780 21 E HN 0.392 nan 8.360 nan 0.000 0.523 22 L N 0.672 121.891 121.223 -0.006 0.000 2.162 22 L HA 0.022 4.362 4.340 0.000 0.000 0.205 22 L C 1.415 178.325 176.870 0.068 0.000 1.086 22 L CA 1.105 55.960 54.840 0.025 0.000 0.778 22 L CB -0.779 41.265 42.059 -0.025 0.000 0.928 22 L HN 0.208 nan 8.230 nan 0.000 0.446 23 N N 0.630 119.364 118.700 0.056 0.000 2.354 23 N HA -0.033 4.707 4.740 0.000 0.000 0.179 23 N C 1.733 177.263 175.510 0.033 0.000 1.021 23 N CA 0.994 54.079 53.050 0.059 0.000 0.887 23 N CB -0.124 38.394 38.487 0.052 0.000 0.974 23 N HN 0.184 nan 8.380 nan 0.000 0.437 24 A N -0.224 122.609 122.820 0.022 0.000 2.259 24 A HA -0.012 4.308 4.320 0.000 0.000 0.212 24 A C 1.522 179.115 177.584 0.015 0.000 1.178 24 A CA 1.217 53.263 52.037 0.015 0.000 0.734 24 A CB -0.171 18.834 19.000 0.010 0.000 0.774 24 A HN 0.254 nan 8.150 nan 0.000 0.481 25 K N -2.769 117.644 120.400 0.021 0.000 2.598 25 K HA 0.238 4.558 4.320 0.000 0.000 0.169 25 K C 0.466 177.080 176.600 0.024 0.000 1.370 25 K CA 0.569 56.867 56.287 0.018 0.000 1.121 25 K CB -0.202 32.307 32.500 0.015 0.000 1.178 25 K HN 0.802 nan 8.250 nan 0.000 0.536 26 G N 2.414 111.234 108.800 0.034 0.000 2.350 26 G HA2 -0.286 3.674 3.960 0.000 0.000 0.298 26 G HA3 -0.286 3.674 3.960 0.000 0.000 0.298 26 G C -0.084 174.843 174.900 0.044 0.000 1.037 26 G CA 0.872 45.995 45.100 0.039 0.000 1.074 26 G HN 0.377 nan 8.290 nan 0.000 0.511 27 E N -0.057 120.178 120.200 0.059 0.000 3.056 27 E HA 0.432 4.782 4.350 0.000 0.000 0.275 27 E C 1.813 178.457 176.600 0.074 0.000 1.468 27 E CA 0.180 56.612 56.400 0.054 0.000 1.219 27 E CB 0.363 30.090 29.700 0.046 0.000 1.119 27 E HN 0.556 nan 8.360 nan 0.000 0.710 28 K N -0.077 120.362 120.400 0.064 0.000 2.867 28 K HA 0.021 4.341 4.320 0.000 0.000 0.318 28 K C 0.932 177.613 176.600 0.135 0.000 1.081 28 K CA 0.819 57.148 56.287 0.071 0.000 1.275 28 K CB 0.003 32.531 32.500 0.047 0.000 1.472 28 K HN 0.313 nan 8.250 nan 0.000 0.514 29 R N -0.790 119.786 120.500 0.126 0.000 2.366 29 R HA 0.229 4.569 4.340 0.000 0.000 0.223 29 R C 0.063 176.418 176.300 0.091 0.000 0.861 29 R CA -0.184 56.034 56.100 0.198 0.000 1.226 29 R CB -1.090 29.341 30.300 0.218 0.000 1.693 29 R HN 0.310 nan 8.270 nan 0.000 0.451 30 L N 2.068 123.321 121.223 0.050 0.000 2.506 30 L HA 0.339 4.679 4.340 0.000 0.000 0.281 30 L C -0.579 176.283 176.870 -0.013 0.000 1.228 30 L CA 0.222 55.070 54.840 0.013 0.000 0.850 30 L CB 0.479 42.538 42.059 0.001 0.000 1.110 30 L HN 0.372 nan 8.230 nan 0.000 0.496 31 I N 3.080 123.626 120.570 -0.040 0.000 2.718 31 I HA 0.212 4.382 4.170 0.000 0.000 0.287 31 I C -1.703 174.347 176.117 -0.113 0.000 1.645 31 I CA -0.545 60.720 61.300 -0.060 0.000 1.030 31 I CB 1.585 39.556 38.000 -0.049 0.000 1.470 31 I HN 0.516 nan 8.210 nan 0.000 0.455 32 K N 5.458 125.758 120.400 -0.167 0.000 2.414 32 K HA 0.458 4.778 4.320 0.000 0.000 0.251 32 K C -0.360 175.978 176.600 -0.438 0.000 1.037 32 K CA -0.615 55.455 56.287 -0.361 0.000 0.980 32 K CB 1.465 33.630 32.500 -0.560 0.000 1.280 32 K HN 0.686 nan 8.250 nan 0.000 0.451 33 T N 0.546 114.909 114.554 -0.318 0.000 2.902 33 T HA 0.332 4.682 4.350 0.000 0.000 0.280 33 T C -0.432 174.048 174.700 -0.365 0.000 0.992 33 T CA -0.378 61.629 62.100 -0.155 0.000 1.015 33 T CB 0.513 69.385 68.868 0.007 0.000 1.044 33 T HN 0.654 nan 8.240 nan 0.000 0.520 34 W N 2.356 123.753 121.300 0.162 0.000 1.190 34 W HA 0.299 4.959 4.660 -0.000 0.000 0.276 34 W C -0.082 176.517 176.519 0.133 0.000 0.867 34 W CA -0.545 56.863 57.345 0.106 0.000 2.129 34 W CB -0.217 29.237 29.460 -0.011 0.000 1.207 34 W HN 0.801 nan 8.180 nan 0.000 0.477 35 S N -0.537 115.335 115.700 0.285 0.000 2.293 35 S HA 0.218 4.688 4.470 0.000 0.000 0.154 35 S C 0.737 175.429 174.600 0.153 0.000 1.602 35 S CA -0.732 57.605 58.200 0.229 0.000 1.260 35 S CB 0.239 63.587 63.200 0.248 0.000 1.270 35 S HN 0.358 nan 8.310 nan 0.000 0.416 36 R N 1.503 122.094 120.500 0.151 0.000 2.276 36 R HA -0.003 4.337 4.340 0.000 0.000 0.203 36 R C 1.216 177.598 176.300 0.136 0.000 1.017 36 R CA 0.526 56.700 56.100 0.123 0.000 1.010 36 R CB -0.517 29.851 30.300 0.113 0.000 0.900 36 R HN 0.533 nan 8.270 nan 0.000 0.469 37 R N 1.390 121.987 120.500 0.162 0.000 2.339 37 R HA 0.033 4.373 4.340 0.000 0.000 0.199 37 R C 0.153 176.643 176.300 0.316 0.000 1.018 37 R CA 0.618 56.850 56.100 0.219 0.000 1.036 37 R CB -0.202 30.210 30.300 0.188 0.000 0.899 37 R HN 0.243 nan 8.270 nan 0.000 0.473 38 S N -0.900 114.886 115.700 0.144 0.000 2.509 38 S HA 0.445 4.915 4.470 0.000 0.000 0.297 38 S C -0.082 174.387 174.600 -0.219 0.000 1.118 38 S CA -0.899 57.273 58.200 -0.046 0.000 1.074 38 S CB 1.871 65.038 63.200 -0.054 0.000 1.038 38 S HN 0.112 nan 8.310 nan 0.000 0.498 39 T N 2.932 117.122 114.554 -0.607 0.000 2.813 39 T HA 0.355 4.705 4.350 0.000 0.000 0.297 39 T C 0.399 174.957 174.700 -0.236 0.000 1.036 39 T CA -0.419 61.411 62.100 -0.451 0.000 1.044 39 T CB 0.043 68.524 68.868 -0.645 0.000 0.993 39 T HN 0.604 nan 8.240 nan 0.000 0.535 40 I N 1.501 121.995 120.570 -0.128 0.000 2.365 40 I HA 0.238 4.408 4.170 0.000 0.000 0.291 40 I C 0.153 176.212 176.117 -0.095 0.000 1.004 40 I CA -1.019 60.227 61.300 -0.090 0.000 1.311 40 I CB 1.011 38.984 38.000 -0.044 0.000 1.401 40 I HN 0.242 nan 8.210 nan 0.000 0.491 41 V N 8.496 128.355 119.914 -0.092 0.000 2.585 41 V HA 0.010 4.130 4.120 0.000 0.000 0.296 41 V C -1.163 174.900 176.094 -0.052 0.000 1.035 41 V CA -0.665 61.590 62.300 -0.074 0.000 1.084 41 V CB 0.639 32.420 31.823 -0.070 0.000 0.953 41 V HN 0.687 nan 8.190 nan 0.000 0.483 42 P HA -0.223 nan 4.420 nan 0.000 0.214 42 P C 1.534 178.819 177.300 -0.026 0.000 1.169 42 P CA 1.317 64.398 63.100 -0.032 0.000 0.908 42 P CB 0.236 31.921 31.700 -0.025 0.000 0.791 43 E N -1.246 118.944 120.200 -0.018 0.000 2.409 43 E HA -0.115 4.235 4.350 0.000 0.000 0.198 43 E C 0.886 177.496 176.600 0.018 0.000 1.024 43 E CA 0.380 56.777 56.400 -0.005 0.000 0.861 43 E CB -0.369 29.331 29.700 0.001 0.000 0.788 43 E HN 0.029 nan 8.360 nan 0.000 0.521 44 M N 1.070 120.683 119.600 0.022 0.000 2.766 44 M HA 0.013 4.493 4.480 0.000 0.000 0.208 44 M C 0.143 176.503 176.300 0.099 0.000 1.152 44 M CA 0.013 55.378 55.300 0.108 0.000 1.013 44 M CB -0.590 32.017 32.600 0.012 0.000 1.813 44 M HN -0.024 nan 8.290 nan 0.000 0.478 45 V N -2.337 117.563 119.914 -0.024 0.000 3.432 45 V HA 0.577 4.697 4.120 0.000 0.000 0.304 45 V C 1.517 177.469 176.094 -0.237 0.000 1.107 45 V CA -0.016 62.202 62.300 -0.136 0.000 1.153 45 V CB -0.323 31.433 31.823 -0.112 0.000 1.072 45 V HN 0.697 nan 8.190 nan 0.000 0.485 46 G N -0.044 108.561 108.800 -0.326 0.000 2.257 46 G HA2 -0.250 3.710 3.960 0.000 0.000 0.267 46 G HA3 -0.250 3.710 3.960 0.000 0.000 0.267 46 G C 0.327 175.048 174.900 -0.299 0.000 0.984 46 G CA 0.749 45.690 45.100 -0.264 0.000 0.626 46 G HN 1.172 nan 8.290 nan 0.000 0.540 47 H N 0.358 119.302 119.070 -0.211 0.000 2.546 47 H HA 0.493 5.049 4.556 -0.000 0.000 0.365 47 H C -0.054 175.182 175.328 -0.153 0.000 1.220 47 H CA 0.998 56.973 56.048 -0.121 0.000 1.386 47 H CB 0.901 30.601 29.762 -0.105 0.000 1.510 47 H HN 0.115 nan 8.280 nan 0.000 0.591 48 T N 3.176 117.807 114.554 0.129 0.000 3.060 48 T HA 0.280 4.630 4.350 0.000 0.000 0.367 48 T C 0.234 174.961 174.700 0.046 0.000 1.229 48 T CA -0.610 61.550 62.100 0.099 0.000 1.104 48 T CB -0.526 68.438 68.868 0.161 0.000 1.083 48 T HN 0.234 nan 8.240 nan 0.000 0.524 49 I N 2.375 122.948 120.570 0.005 0.000 2.308 49 I HA 0.393 4.563 4.170 0.000 0.000 0.293 49 I C 0.988 177.107 176.117 0.004 0.000 1.078 49 I CA -0.578 60.715 61.300 -0.012 0.000 1.292 49 I CB 0.432 38.413 38.000 -0.031 0.000 1.423 49 I HN 0.581 nan 8.210 nan 0.000 0.493 50 A N 7.104 129.923 122.820 -0.001 0.000 2.981 50 A HA 0.374 4.694 4.320 0.000 0.000 0.280 50 A C 0.409 178.016 177.584 0.039 0.000 1.797 50 A CA -0.388 51.666 52.037 0.029 0.000 1.456 50 A CB -0.981 18.032 19.000 0.020 0.000 1.057 50 A HN 0.520 nan 8.150 nan 0.000 0.602 51 V N 2.153 122.084 119.914 0.028 0.000 2.655 51 V HA -0.015 4.105 4.120 0.000 0.000 0.300 51 V C 0.506 176.601 176.094 0.001 0.000 1.044 51 V CA -0.001 62.309 62.300 0.017 0.000 1.095 51 V CB -0.233 31.615 31.823 0.042 0.000 0.952 51 V HN 0.681 nan 8.190 nan 0.000 0.485 52 Y N 4.301 124.481 120.300 -0.199 0.000 2.289 52 Y HA 0.332 4.882 4.550 0.000 0.000 0.332 52 Y C 1.231 177.084 175.900 -0.078 0.000 1.324 52 Y CA -0.406 57.549 58.100 -0.242 0.000 1.478 52 Y CB 1.032 39.292 38.460 -0.334 0.000 1.378 52 Y HN 0.825 nan 8.280 nan 0.000 0.558 53 N N 0.493 118.923 118.700 -0.449 0.000 2.542 53 N HA 0.177 4.917 4.740 0.000 0.000 0.253 53 N C 0.519 175.861 175.510 -0.280 0.000 1.461 53 N CA 0.294 53.211 53.050 -0.221 0.000 1.115 53 N CB 0.354 38.740 38.487 -0.168 0.000 1.439 53 N HN 0.935 nan 8.380 nan 0.000 0.533 54 G N 1.304 109.948 108.800 -0.259 0.000 2.328 54 G HA2 -0.459 3.501 3.960 0.000 0.000 0.256 54 G HA3 -0.459 3.501 3.960 0.000 0.000 0.256 54 G C 0.908 175.634 174.900 -0.289 0.000 1.014 54 G CA 1.415 46.489 45.100 -0.044 0.000 0.620 54 G HN 0.500 nan 8.290 nan 0.000 0.530 55 K N 0.333 120.353 120.400 -0.634 0.000 2.157 55 K HA 0.386 4.706 4.320 0.000 0.000 0.207 55 K C 1.313 177.579 176.600 -0.557 0.000 1.030 55 K CA 1.690 57.725 56.287 -0.420 0.000 0.965 55 K CB 0.005 32.351 32.500 -0.257 0.000 0.877 55 K HN 0.834 nan 8.250 nan 0.000 0.460 56 Q N -2.038 117.272 119.800 -0.817 0.000 2.894 56 Q HA 0.217 4.557 4.340 0.000 0.000 0.328 56 Q C -1.212 174.530 176.000 -0.430 0.000 0.807 56 Q CA -0.938 54.584 55.803 -0.469 0.000 0.831 56 Q CB 0.596 29.284 28.738 -0.083 0.000 1.389 56 Q HN 0.133 nan 8.270 nan 0.000 0.489 57 H N 1.303 120.398 119.070 0.041 0.000 2.820 57 H HA 0.342 4.898 4.556 0.000 0.000 0.278 57 H C 0.002 175.317 175.328 -0.021 0.000 1.142 57 H CA -0.295 55.753 56.048 -0.001 0.000 1.346 57 H CB 0.883 30.629 29.762 -0.025 0.000 1.438 57 H HN 0.462 nan 8.280 nan 0.000 0.473 58 V N 2.162 122.102 119.914 0.044 0.000 2.439 58 V HA 0.132 4.252 4.120 0.000 0.000 0.271 58 V C -2.022 174.104 176.094 0.053 0.000 1.040 58 V CA -1.999 60.322 62.300 0.036 0.000 1.002 58 V CB 0.844 32.675 31.823 0.014 0.000 1.000 58 V HN 0.464 nan 8.190 nan 0.000 0.477 59 P HA 0.044 nan 4.420 nan 0.000 0.238 59 P C 0.083 177.424 177.300 0.068 0.000 1.649 59 P CA 0.421 63.554 63.100 0.055 0.000 0.960 59 P CB 0.107 31.833 31.700 0.044 0.000 1.911 60 V N 2.438 122.393 119.914 0.068 0.000 2.508 60 V HA 0.119 4.239 4.120 0.000 0.000 0.281 60 V C -0.035 176.107 176.094 0.080 0.000 1.041 60 V CA -0.470 61.876 62.300 0.077 0.000 1.016 60 V CB 0.066 31.939 31.823 0.083 0.000 0.984 60 V HN 0.138 nan 8.190 nan 0.000 0.478 61 Y N 6.266 126.531 120.300 -0.059 0.000 2.356 61 Y HA 0.636 5.186 4.550 -0.000 0.000 0.341 61 Y C 0.025 175.832 175.900 -0.155 0.000 1.343 61 Y CA -0.500 57.551 58.100 -0.082 0.000 1.570 61 Y CB 1.351 39.767 38.460 -0.073 0.000 1.558 61 Y HN 0.677 nan 8.280 nan 0.000 0.557 62 I N 0.427 120.412 120.570 -0.975 0.000 2.865 62 I HA 0.472 4.642 4.170 0.000 0.000 0.302 62 I C -0.563 175.189 176.117 -0.609 0.000 1.140 62 I CA -0.039 60.847 61.300 -0.691 0.000 1.021 62 I CB 2.226 39.910 38.000 -0.526 0.000 1.233 62 I HN 0.720 nan 8.210 nan 0.000 0.427 63 T N 2.109 116.463 114.554 -0.334 0.000 2.618 63 T HA 0.345 4.695 4.350 0.000 0.000 0.286 63 T C 0.431 175.055 174.700 -0.126 0.000 1.027 63 T CA 0.244 62.241 62.100 -0.170 0.000 1.063 63 T CB 0.976 69.797 68.868 -0.078 0.000 1.440 63 T HN 0.687 nan 8.240 nan 0.000 0.505 64 E N 0.484 120.644 120.200 -0.067 0.000 2.230 64 E HA -0.018 4.332 4.350 0.000 0.000 0.192 64 E C 1.267 177.856 176.600 -0.018 0.000 0.987 64 E CA 0.921 57.298 56.400 -0.039 0.000 0.841 64 E CB -0.184 29.504 29.700 -0.021 0.000 0.783 64 E HN 0.460 nan 8.360 nan 0.000 0.481 65 N N 1.838 120.528 118.700 -0.017 0.000 2.109 65 N HA -0.059 4.681 4.740 0.000 0.000 0.188 65 N C 1.038 176.584 175.510 0.059 0.000 1.034 65 N CA 1.499 54.561 53.050 0.020 0.000 0.846 65 N CB -0.291 38.203 38.487 0.010 0.000 1.010 65 N HN 0.304 nan 8.380 nan 0.000 0.425 66 M N 0.290 119.878 119.600 -0.021 0.000 3.254 66 M HA 0.238 4.718 4.480 0.000 0.000 0.257 66 M C -0.408 175.924 176.300 0.054 0.000 1.490 66 M CA 0.027 55.334 55.300 0.010 0.000 1.620 66 M CB 0.240 32.559 32.600 -0.467 0.000 1.157 66 M HN -0.135 nan 8.290 nan 0.000 0.541 67 V N 1.326 121.337 119.914 0.161 0.000 2.950 67 V HA 0.183 4.303 4.120 0.000 0.000 0.231 67 V C 2.226 178.366 176.094 0.077 0.000 1.205 67 V CA 1.312 63.656 62.300 0.073 0.000 1.239 67 V CB -0.313 31.526 31.823 0.027 0.000 1.050 67 V HN 0.813 nan 8.190 nan 0.000 0.498 68 G N 0.272 109.110 108.800 0.063 0.000 2.535 68 G HA2 -0.108 3.852 3.960 0.000 0.000 0.218 68 G HA3 -0.108 3.852 3.960 0.000 0.000 0.218 68 G C 0.629 175.457 174.900 -0.120 0.000 1.122 68 G CA 0.367 45.429 45.100 -0.064 0.000 0.769 68 G HN 0.545 nan 8.290 nan 0.000 0.549 69 H N 0.589 119.711 119.070 0.087 0.000 2.551 69 H HA 0.243 4.799 4.556 0.000 0.000 0.358 69 H C 0.251 175.649 175.328 0.116 0.000 1.151 69 H CA -0.444 55.677 56.048 0.122 0.000 1.374 69 H CB 1.134 31.028 29.762 0.220 0.000 1.473 69 H HN 0.020 nan 8.280 nan 0.000 0.574 70 K N 1.611 122.127 120.400 0.194 0.000 2.233 70 K HA 0.094 4.414 4.320 0.000 0.000 0.239 70 K C 1.642 178.354 176.600 0.187 0.000 1.064 70 K CA -0.572 55.791 56.287 0.126 0.000 0.884 70 K CB 0.623 33.203 32.500 0.132 0.000 1.166 70 K HN 0.477 nan 8.250 nan 0.000 0.512 71 L N 0.589 121.889 121.223 0.129 0.000 2.095 71 L HA -0.065 4.275 4.340 0.000 0.000 0.204 71 L C 2.244 179.203 176.870 0.149 0.000 1.080 71 L CA 1.542 56.471 54.840 0.148 0.000 0.759 71 L CB -0.657 41.452 42.059 0.084 0.000 0.914 71 L HN 0.885 nan 8.230 nan 0.000 0.439 72 G N -0.786 108.074 108.800 0.099 0.000 2.448 72 G HA2 -0.218 3.742 3.960 0.000 0.000 0.219 72 G HA3 -0.218 3.742 3.960 0.000 0.000 0.219 72 G C 1.361 176.255 174.900 -0.009 0.000 1.127 72 G CA 0.231 45.365 45.100 0.058 0.000 0.766 72 G HN 0.280 nan 8.290 nan 0.000 0.552 73 E N 0.176 120.339 120.200 -0.062 0.000 2.114 73 E HA -0.145 4.205 4.350 0.000 0.000 0.199 73 E C 0.539 176.813 176.600 -0.542 0.000 1.008 73 E CA 0.822 57.020 56.400 -0.336 0.000 0.810 73 E CB -0.231 29.180 29.700 -0.482 0.000 0.739 73 E HN 0.577 nan 8.360 nan 0.000 0.456 74 F N -0.213 119.740 119.950 0.004 0.000 2.848 74 F HA 0.441 4.968 4.527 0.000 0.000 0.321 74 F C 0.025 175.821 175.800 -0.008 0.000 1.281 74 F CA -0.410 57.584 58.000 -0.010 0.000 1.209 74 F CB 0.911 39.901 39.000 -0.015 0.000 1.152 74 F HN -0.201 nan 8.300 nan 0.000 0.521 75 A N 1.587 124.447 122.820 0.067 0.000 2.550 75 A HA 0.554 4.874 4.320 0.000 0.000 0.282 75 A C -2.873 174.705 177.584 -0.010 0.000 1.071 75 A CA -1.283 50.774 52.037 0.034 0.000 0.838 75 A CB 0.911 19.932 19.000 0.035 0.000 1.361 75 A HN 0.016 nan 8.150 nan 0.000 0.408 76 P HA 0.195 nan 4.420 nan 0.000 0.269 76 P C 0.689 177.965 177.300 -0.041 0.000 1.209 76 P CA 0.362 63.442 63.100 -0.033 0.000 0.776 76 P CB 0.943 32.624 31.700 -0.031 0.000 0.876 77 T N -0.734 113.800 114.554 -0.034 0.000 2.971 77 T HA 0.225 4.575 4.350 0.000 0.000 0.252 77 T C 0.760 175.444 174.700 -0.026 0.000 1.022 77 T CA -0.073 62.007 62.100 -0.033 0.000 0.980 77 T CB 0.313 69.172 68.868 -0.015 0.000 1.044 77 T HN 0.331 nan 8.240 nan 0.000 0.501 78 R N 1.266 121.757 120.500 -0.016 0.000 2.750 78 R HA 0.601 4.941 4.340 0.000 0.000 0.281 78 R C -0.821 175.487 176.300 0.012 0.000 0.972 78 R CA -0.670 55.431 56.100 0.002 0.000 0.912 78 R CB 1.495 31.803 30.300 0.014 0.000 1.187 78 R HN 0.055 nan 8.270 nan 0.000 0.464 79 T N 1.531 116.104 114.554 0.033 0.000 2.898 79 T HA 0.013 4.363 4.350 0.000 0.000 0.301 79 T C -0.249 174.535 174.700 0.140 0.000 1.049 79 T CA 0.107 62.245 62.100 0.063 0.000 1.095 79 T CB 0.043 68.948 68.868 0.062 0.000 0.976 79 T HN 0.667 nan 8.240 nan 0.000 0.539 80 Y N 1.741 122.034 120.300 -0.011 0.000 2.987 80 Y HA -0.254 4.296 4.550 0.000 0.000 0.177 80 Y C -0.066 175.828 175.900 -0.009 0.000 1.560 80 Y CA 0.398 58.493 58.100 -0.009 0.000 0.893 80 Y CB -0.714 37.742 38.460 -0.007 0.000 1.372 80 Y HN 0.526 nan 8.280 nan 0.000 0.397 81 R N 0.000 120.385 120.500 -0.192 0.000 2.786 81 R HA 0.000 4.340 4.340 0.000 0.000 0.208 81 R CA 0.000 56.002 56.100 -0.164 0.000 0.921 81 R CB 0.000 30.266 30.300 -0.057 0.000 0.687 81 R HN 0.000 nan 8.270 nan 0.000 0.535