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 3kiu_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 0.000 174.538 174.600 -0.103 0.000 0.000 4 S CA 0.000 58.156 58.200 -0.074 0.000 0.000 4 S CB 0.000 63.179 63.200 -0.034 0.000 0.000 5 L N 5.064 126.220 121.223 -0.111 0.000 2.276 5 L HA 0.487 4.827 4.340 -0.000 0.000 0.286 5 L C 1.104 177.975 176.870 0.001 0.000 1.061 5 L CA -0.285 54.500 54.840 -0.092 0.000 0.807 5 L CB 1.097 43.099 42.059 -0.095 0.000 1.177 5 L HN 0.888 nan 8.230 nan 0.000 0.429 6 K N 3.613 124.011 120.400 -0.003 0.000 2.214 6 K HA 0.065 4.385 4.320 -0.000 0.000 0.201 6 K C 0.015 176.629 176.600 0.023 0.000 1.049 6 K CA 0.519 56.812 56.287 0.010 0.000 0.978 6 K CB 0.361 32.860 32.500 -0.002 0.000 0.842 6 K HN 0.188 nan 8.250 nan 0.000 0.474 7 K N 0.850 121.266 120.400 0.026 0.000 2.592 7 K HA 0.544 4.864 4.320 -0.000 0.000 0.212 7 K C -0.628 176.002 176.600 0.050 0.000 1.013 7 K CA 0.141 56.447 56.287 0.031 0.000 1.034 7 K CB 1.279 33.791 32.500 0.020 0.000 1.292 7 K HN 0.556 nan 8.250 nan 0.000 0.521 8 G N -1.124 107.718 108.800 0.071 0.000 2.356 8 G HA2 0.152 4.112 3.960 -0.000 0.000 0.266 8 G HA3 0.152 4.112 3.960 -0.000 0.000 0.266 8 G C -1.042 173.939 174.900 0.134 0.000 1.312 8 G CA -0.346 44.812 45.100 0.096 0.000 0.922 8 G HN 0.076 nan 8.290 nan 0.000 0.480 9 V N 0.396 120.406 119.914 0.161 0.000 3.686 9 V HA 0.181 4.301 4.120 -0.000 0.000 0.299 9 V C 1.225 177.226 176.094 -0.155 0.000 1.607 9 V CA 1.009 63.335 62.300 0.044 0.000 1.172 9 V CB -0.520 31.258 31.823 -0.075 0.000 0.972 9 V HN 1.963 nan 8.190 nan 0.000 0.442 10 F N -0.290 119.656 119.950 -0.007 0.000 3.105 10 F HA -0.274 4.253 4.527 -0.000 0.000 0.272 10 F C 0.336 176.131 175.800 -0.008 0.000 0.904 10 F CA 0.813 58.811 58.000 -0.002 0.000 0.897 10 F CB -2.106 36.898 39.000 0.007 0.000 1.062 10 F HN 0.177 nan 8.300 nan 0.000 0.550 11 V N 3.073 122.831 119.914 -0.259 0.000 2.421 11 V HA 0.146 4.266 4.120 -0.000 0.000 0.271 11 V C 0.559 176.567 176.094 -0.143 0.000 1.031 11 V CA -0.524 61.628 62.300 -0.247 0.000 1.032 11 V CB -0.240 31.424 31.823 -0.266 0.000 1.009 11 V HN 0.282 nan 8.190 nan 0.000 0.477 12 D N 6.045 126.367 120.400 -0.129 0.000 2.730 12 D HA -0.080 4.560 4.640 -0.000 0.000 0.225 12 D C 1.142 177.279 176.300 -0.270 0.000 1.107 12 D CA 0.646 54.544 54.000 -0.169 0.000 0.837 12 D CB 0.610 41.278 40.800 -0.220 0.000 1.171 12 D HN 0.665 nan 8.370 nan 0.000 0.498 13 D N 1.989 122.302 120.400 -0.146 0.000 2.205 13 D HA -0.261 4.379 4.640 -0.000 0.000 0.190 13 D C 1.861 178.086 176.300 -0.126 0.000 1.002 13 D CA 1.640 55.586 54.000 -0.090 0.000 0.848 13 D CB -0.492 40.314 40.800 0.011 0.000 0.975 13 D HN 0.730 nan 8.370 nan 0.000 0.449 14 H N 0.691 119.761 119.070 0.000 0.000 2.460 14 H HA -0.107 4.449 4.556 0.000 0.000 0.297 14 H C 2.313 177.636 175.328 -0.007 0.000 1.103 14 H CA 0.521 56.567 56.048 -0.003 0.000 1.292 14 H CB -0.628 29.137 29.762 0.004 0.000 1.376 14 H HN 0.115 nan 8.280 nan 0.000 0.531 15 L N 1.024 121.941 121.223 -0.510 0.000 1.948 15 L HA -0.174 4.166 4.340 -0.000 0.000 0.212 15 L C 2.747 179.535 176.870 -0.136 0.000 1.074 15 L CA 1.329 56.015 54.840 -0.257 0.000 0.753 15 L CB -0.988 40.883 42.059 -0.313 0.000 0.888 15 L HN 0.244 nan 8.230 nan 0.000 0.432 16 L N 0.164 121.300 121.223 -0.146 0.000 1.978 16 L HA -0.286 4.054 4.340 -0.000 0.000 0.218 16 L C 2.552 179.378 176.870 -0.074 0.000 1.075 16 L CA 2.117 56.894 54.840 -0.104 0.000 0.767 16 L CB -1.225 40.778 42.059 -0.094 0.000 0.890 16 L HN 0.382 nan 8.230 nan 0.000 0.434 17 E N 0.196 120.363 120.200 -0.055 0.000 2.055 17 E HA -0.357 3.993 4.350 -0.000 0.000 0.209 17 E C 2.141 178.723 176.600 -0.030 0.000 1.036 17 E CA 1.991 58.374 56.400 -0.028 0.000 0.849 17 E CB -0.093 29.606 29.700 -0.002 0.000 0.767 17 E HN 0.205 nan 8.360 nan 0.000 0.461 18 K N -0.251 120.138 120.400 -0.019 0.000 2.442 18 K HA -0.067 4.253 4.320 -0.000 0.000 0.198 18 K C 1.513 178.066 176.600 -0.077 0.000 1.044 18 K CA 0.746 57.018 56.287 -0.025 0.000 0.948 18 K CB 0.166 32.674 32.500 0.014 0.000 0.762 18 K HN 0.100 nan 8.250 nan 0.000 0.472 19 V N -0.393 119.463 119.914 -0.096 0.000 2.788 19 V HA -0.009 4.111 4.120 -0.000 0.000 0.241 19 V C 1.989 178.010 176.094 -0.122 0.000 1.083 19 V CA 0.611 62.819 62.300 -0.153 0.000 1.103 19 V CB -0.226 31.510 31.823 -0.144 0.000 0.800 19 V HN 0.141 nan 8.190 nan 0.000 0.476 20 L N 0.920 122.098 121.223 -0.075 0.000 1.961 20 L HA -0.197 4.143 4.340 -0.000 0.000 0.210 20 L C 2.753 179.603 176.870 -0.033 0.000 1.072 20 L CA 2.436 57.248 54.840 -0.046 0.000 0.749 20 L CB -0.840 41.197 42.059 -0.037 0.000 0.889 20 L HN 0.540 nan 8.230 nan 0.000 0.432 21 E N -0.027 120.154 120.200 -0.031 0.000 2.267 21 E HA -0.250 4.100 4.350 -0.000 0.000 0.197 21 E C 2.208 178.796 176.600 -0.021 0.000 0.998 21 E CA 0.937 57.325 56.400 -0.019 0.000 0.830 21 E CB -0.245 29.445 29.700 -0.016 0.000 0.751 21 E HN 0.331 nan 8.360 nan 0.000 0.491 22 L N 1.808 123.002 121.223 -0.048 0.000 2.156 22 L HA -0.059 4.281 4.340 -0.000 0.000 0.208 22 L C 1.536 178.404 176.870 -0.004 0.000 1.095 22 L CA 1.399 56.200 54.840 -0.065 0.000 0.770 22 L CB -0.991 40.958 42.059 -0.182 0.000 0.914 22 L HN 0.228 nan 8.230 nan 0.000 0.439 23 N N 0.709 119.415 118.700 0.009 0.000 2.396 23 N HA -0.059 4.681 4.740 -0.000 0.000 0.180 23 N C 1.009 176.552 175.510 0.055 0.000 1.028 23 N CA 0.708 53.810 53.050 0.087 0.000 0.893 23 N CB -0.117 38.404 38.487 0.057 0.000 0.967 23 N HN 0.192 nan 8.380 nan 0.000 0.440 24 A N 1.704 124.540 122.820 0.026 0.000 2.770 24 A HA 0.091 4.411 4.320 -0.000 0.000 0.292 24 A C 0.356 177.956 177.584 0.026 0.000 1.604 24 A CA 0.085 52.133 52.037 0.019 0.000 1.271 24 A CB -0.762 18.243 19.000 0.008 0.000 1.075 24 A HN 0.271 nan 8.150 nan 0.000 0.573 25 K N 0.725 121.144 120.400 0.032 0.000 3.330 25 K HA -0.140 4.180 4.320 -0.000 0.000 0.284 25 K C 0.655 177.287 176.600 0.052 0.000 1.264 25 K CA 0.387 56.693 56.287 0.031 0.000 0.832 25 K CB -2.026 30.488 32.500 0.023 0.000 1.394 25 K HN 1.747 nan 8.250 nan 0.000 0.516 26 G N 1.832 110.683 108.800 0.085 0.000 2.465 26 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.310 26 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.310 26 G C 0.504 175.493 174.900 0.149 0.000 0.299 26 G CA 1.177 46.378 45.100 0.168 0.000 1.113 26 G HN 0.510 nan 8.290 nan 0.000 0.469 27 E N 1.210 121.504 120.200 0.156 0.000 4.599 27 E HA 0.270 4.620 4.350 -0.000 0.000 0.511 27 E C 1.587 178.277 176.600 0.149 0.000 1.366 27 E CA -0.353 56.113 56.400 0.111 0.000 3.281 27 E CB 0.271 30.010 29.700 0.065 0.000 1.717 27 E HN 0.314 nan 8.360 nan 0.000 0.617 28 K N 0.379 120.838 120.400 0.099 0.000 2.879 28 K HA -0.021 4.299 4.320 -0.000 0.000 0.324 28 K C 1.246 177.936 176.600 0.150 0.000 1.081 28 K CA 0.827 57.171 56.287 0.096 0.000 1.003 28 K CB -0.132 32.402 32.500 0.056 0.000 0.988 28 K HN 0.275 nan 8.250 nan 0.000 0.446 29 R N -0.936 119.626 120.500 0.103 0.000 2.676 29 R HA 0.276 4.616 4.340 -0.000 0.000 0.241 29 R C 0.285 176.608 176.300 0.039 0.000 0.964 29 R CA -0.200 55.966 56.100 0.110 0.000 1.054 29 R CB -0.570 29.812 30.300 0.137 0.000 1.603 29 R HN 0.288 nan 8.270 nan 0.000 0.577 30 L N 3.278 124.517 121.223 0.026 0.000 2.825 30 L HA 0.088 4.428 4.340 -0.000 0.000 0.278 30 L C -0.425 176.432 176.870 -0.022 0.000 1.125 30 L CA 0.814 55.656 54.840 0.002 0.000 1.023 30 L CB 0.085 42.148 42.059 0.006 0.000 1.377 30 L HN 0.342 nan 8.230 nan 0.000 0.471 31 I N 5.677 126.220 120.570 -0.045 0.000 2.796 31 I HA 0.205 4.375 4.170 -0.000 0.000 0.279 31 I C -0.448 175.605 176.117 -0.106 0.000 1.289 31 I CA -0.731 60.532 61.300 -0.062 0.000 1.021 31 I CB 0.216 38.174 38.000 -0.071 0.000 1.414 31 I HN 0.522 nan 8.210 nan 0.000 0.562 32 K N 4.019 124.322 120.400 -0.162 0.000 2.416 32 K HA 0.234 4.554 4.320 -0.000 0.000 0.283 32 K C 0.064 176.531 176.600 -0.222 0.000 1.037 32 K CA 0.273 56.315 56.287 -0.409 0.000 0.995 32 K CB 1.076 33.243 32.500 -0.556 0.000 0.938 32 K HN 0.472 nan 8.250 nan 0.000 0.475 33 T N 1.094 115.466 114.554 -0.304 0.000 2.901 33 T HA 0.403 4.753 4.350 -0.000 0.000 0.293 33 T C -0.864 173.848 174.700 0.019 0.000 1.084 33 T CA -0.731 61.406 62.100 0.062 0.000 1.008 33 T CB 0.842 69.770 68.868 0.101 0.000 1.170 33 T HN 0.724 nan 8.240 nan 0.000 0.509 34 W N 2.264 123.666 121.300 0.170 0.000 2.075 34 W HA 0.257 4.917 4.660 0.000 0.000 0.332 34 W C 0.681 177.311 176.519 0.185 0.000 0.905 34 W CA -0.488 56.968 57.345 0.185 0.000 2.126 34 W CB 0.487 29.999 29.460 0.087 0.000 1.143 34 W HN 0.819 nan 8.180 nan 0.000 0.542 35 S N -0.233 115.667 115.700 0.333 0.000 2.312 35 S HA 0.137 4.607 4.470 -0.000 0.000 0.211 35 S C 1.250 175.946 174.600 0.159 0.000 1.315 35 S CA -0.685 57.656 58.200 0.235 0.000 1.267 35 S CB -0.084 63.221 63.200 0.175 0.000 1.072 35 S HN 0.364 nan 8.310 nan 0.000 0.490 36 R N 1.451 122.052 120.500 0.169 0.000 2.193 36 R HA -0.108 4.232 4.340 -0.000 0.000 0.229 36 R C 1.126 177.516 176.300 0.151 0.000 1.110 36 R CA 1.143 57.327 56.100 0.140 0.000 0.988 36 R CB -0.667 29.713 30.300 0.132 0.000 0.871 36 R HN 0.511 nan 8.270 nan 0.000 0.458 37 R N 1.428 122.030 120.500 0.170 0.000 2.346 37 R HA 0.113 4.453 4.340 -0.000 0.000 0.225 37 R C 0.624 177.075 176.300 0.252 0.000 0.987 37 R CA 0.426 56.654 56.100 0.213 0.000 1.106 37 R CB -0.097 30.319 30.300 0.193 0.000 1.090 37 R HN 0.358 nan 8.270 nan 0.000 0.502 38 S N -1.262 114.505 115.700 0.112 0.000 2.505 38 S HA 0.622 5.092 4.470 -0.000 0.000 0.273 38 S C -0.062 174.386 174.600 -0.254 0.000 1.123 38 S CA -0.530 57.618 58.200 -0.086 0.000 1.006 38 S CB 1.101 64.245 63.200 -0.094 0.000 1.243 38 S HN 0.057 nan 8.310 nan 0.000 0.498 39 T N 0.593 114.941 114.554 -0.343 0.000 2.982 39 T HA 0.432 4.782 4.350 -0.000 0.000 0.321 39 T C -0.848 173.733 174.700 -0.199 0.000 1.229 39 T CA -0.562 61.354 62.100 -0.307 0.000 1.044 39 T CB 0.899 69.443 68.868 -0.540 0.000 1.184 39 T HN 0.572 nan 8.240 nan 0.000 0.477 40 I N 2.711 123.205 120.570 -0.127 0.000 2.406 40 I HA 0.154 4.324 4.170 -0.000 0.000 0.293 40 I C 0.507 176.551 176.117 -0.122 0.000 1.101 40 I CA -0.461 60.766 61.300 -0.121 0.000 1.334 40 I CB 0.307 38.236 38.000 -0.118 0.000 1.421 40 I HN 0.283 nan 8.210 nan 0.000 0.513 41 V N 9.010 128.851 119.914 -0.123 0.000 2.655 41 V HA 0.050 4.170 4.120 -0.000 0.000 0.300 41 V C -1.671 174.375 176.094 -0.081 0.000 1.044 41 V CA -1.096 61.141 62.300 -0.105 0.000 1.095 41 V CB 0.204 31.968 31.823 -0.098 0.000 0.952 41 V HN 0.601 nan 8.190 nan 0.000 0.485 42 P HA -0.040 nan 4.420 nan 0.000 0.270 42 P C 0.012 177.284 177.300 -0.046 0.000 1.216 42 P CA 0.306 63.375 63.100 -0.052 0.000 0.788 42 P CB 0.163 31.838 31.700 -0.042 0.000 0.883 43 E N 0.933 121.110 120.200 -0.039 0.000 5.041 43 E HA -0.248 4.102 4.350 -0.000 0.000 0.185 43 E C -1.096 175.484 176.600 -0.033 0.000 1.775 43 E CA 0.600 56.981 56.400 -0.031 0.000 1.128 43 E CB -1.502 28.186 29.700 -0.021 0.000 1.025 43 E HN 0.462 nan 8.360 nan 0.000 0.332 44 M N 3.256 122.827 119.600 -0.049 0.000 1.851 44 M HA 0.079 4.559 4.480 -0.000 0.000 0.395 44 M C -0.055 176.180 176.300 -0.110 0.000 0.809 44 M CA 0.624 55.893 55.300 -0.052 0.000 1.182 44 M CB 0.937 33.481 32.600 -0.094 0.000 2.382 44 M HN 0.643 nan 8.290 nan 0.000 0.840 45 V N 0.598 120.429 119.914 -0.139 0.000 3.098 45 V HA 0.368 4.488 4.120 -0.000 0.000 0.298 45 V C 1.274 177.255 176.094 -0.189 0.000 1.200 45 V CA 1.027 63.212 62.300 -0.191 0.000 1.321 45 V CB -0.301 31.488 31.823 -0.055 0.000 0.947 45 V HN 0.974 nan 8.190 nan 0.000 0.513 46 G N 2.409 111.111 108.800 -0.163 0.000 2.640 46 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.226 46 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.226 46 G C 0.228 175.087 174.900 -0.067 0.000 1.222 46 G CA 0.457 45.570 45.100 0.022 0.000 0.729 46 G HN 1.325 nan 8.290 nan 0.000 0.516 47 H N 2.879 121.877 119.070 -0.119 0.000 2.819 47 H HA 0.451 5.007 4.556 0.000 0.000 0.303 47 H C 0.570 175.802 175.328 -0.160 0.000 1.058 47 H CA 1.059 57.047 56.048 -0.100 0.000 1.471 47 H CB 0.520 30.222 29.762 -0.100 0.000 1.480 47 H HN 0.541 nan 8.280 nan 0.000 0.517 48 T N 2.731 117.342 114.554 0.096 0.000 2.767 48 T HA 0.590 4.940 4.350 -0.000 0.000 0.288 48 T C 0.648 175.359 174.700 0.018 0.000 0.963 48 T CA -0.838 61.295 62.100 0.055 0.000 1.019 48 T CB 0.701 69.659 68.868 0.149 0.000 0.923 48 T HN 0.325 nan 8.240 nan 0.000 0.468 49 I N 2.166 122.722 120.570 -0.023 0.000 2.441 49 I HA 0.557 4.727 4.170 -0.000 0.000 0.295 49 I C 0.457 176.561 176.117 -0.021 0.000 0.994 49 I CA -1.443 59.835 61.300 -0.036 0.000 1.144 49 I CB 1.740 39.705 38.000 -0.059 0.000 1.314 49 I HN 0.805 nan 8.210 nan 0.000 0.445 50 A N 6.622 129.415 122.820 -0.045 0.000 2.350 50 A HA 0.569 4.889 4.320 -0.000 0.000 0.293 50 A C -0.301 177.272 177.584 -0.018 0.000 1.231 50 A CA -0.330 51.687 52.037 -0.034 0.000 0.883 50 A CB 0.054 18.985 19.000 -0.115 0.000 1.133 50 A HN 0.480 nan 8.150 nan 0.000 0.533 51 V N 3.603 123.553 119.914 0.060 0.000 2.394 51 V HA 0.184 4.304 4.120 -0.000 0.000 0.282 51 V C -0.365 175.802 176.094 0.122 0.000 1.031 51 V CA -0.604 61.746 62.300 0.083 0.000 0.881 51 V CB 0.862 32.728 31.823 0.073 0.000 0.982 51 V HN 0.751 nan 8.190 nan 0.000 0.451 52 Y N 4.879 125.141 120.300 -0.062 0.000 2.335 52 Y HA 0.263 4.813 4.550 -0.000 0.000 0.331 52 Y C 1.167 176.993 175.900 -0.122 0.000 1.094 52 Y CA -0.812 57.139 58.100 -0.247 0.000 1.253 52 Y CB 1.122 39.252 38.460 -0.550 0.000 1.203 52 Y HN 0.830 nan 8.280 nan 0.000 0.508 53 N N 1.772 120.132 118.700 -0.568 0.000 2.203 53 N HA 0.265 5.005 4.740 -0.000 0.000 0.207 53 N C 0.938 176.168 175.510 -0.466 0.000 1.130 53 N CA 0.424 53.253 53.050 -0.368 0.000 0.861 53 N CB 0.966 39.299 38.487 -0.258 0.000 1.005 53 N HN 0.826 nan 8.380 nan 0.000 0.507 54 G N -0.033 108.194 108.800 -0.955 0.000 2.218 54 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.216 54 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.216 54 G C 0.697 175.238 174.900 -0.598 0.000 0.994 54 G CA 0.395 45.173 45.100 -0.536 0.000 0.637 54 G HN 0.471 nan 8.290 nan 0.000 0.505 55 K N -0.176 119.716 120.400 -0.846 0.000 2.410 55 K HA 0.369 4.689 4.320 -0.000 0.000 0.204 55 K C 0.758 177.150 176.600 -0.347 0.000 1.268 55 K CA 0.954 57.005 56.287 -0.393 0.000 0.896 55 K CB 0.432 32.799 32.500 -0.222 0.000 1.401 55 K HN 0.534 nan 8.250 nan 0.000 0.479 56 Q N -0.170 119.321 119.800 -0.514 0.000 2.575 56 Q HA 0.200 4.540 4.340 -0.000 0.000 0.290 56 Q C -1.631 174.228 176.000 -0.235 0.000 0.963 56 Q CA -0.941 54.730 55.803 -0.220 0.000 0.783 56 Q CB 1.261 29.954 28.738 -0.076 0.000 1.467 56 Q HN 0.148 nan 8.270 nan 0.000 0.402 57 H N 1.187 120.308 119.070 0.086 0.000 2.819 57 H HA 0.248 4.804 4.556 0.000 0.000 0.303 57 H C -0.155 175.161 175.328 -0.019 0.000 1.058 57 H CA 0.144 56.189 56.048 -0.006 0.000 1.471 57 H CB 0.938 30.655 29.762 -0.075 0.000 1.480 57 H HN 0.465 nan 8.280 nan 0.000 0.517 58 V N 2.875 122.839 119.914 0.084 0.000 2.368 58 V HA 0.257 4.377 4.120 -0.000 0.000 0.266 58 V C -2.275 173.858 176.094 0.065 0.000 1.045 58 V CA -2.242 60.091 62.300 0.056 0.000 0.899 58 V CB 1.191 33.036 31.823 0.038 0.000 1.006 58 V HN 0.490 nan 8.190 nan 0.000 0.470 59 P HA 0.091 nan 4.420 nan 0.000 0.264 59 P C -0.261 177.082 177.300 0.070 0.000 1.537 59 P CA 0.501 63.636 63.100 0.058 0.000 1.189 59 P CB 0.902 32.634 31.700 0.055 0.000 1.687 60 V N 5.872 125.825 119.914 0.065 0.000 2.394 60 V HA 0.297 4.417 4.120 -0.000 0.000 0.282 60 V C -0.575 175.551 176.094 0.054 0.000 1.031 60 V CA -1.018 61.325 62.300 0.071 0.000 0.881 60 V CB 0.849 32.709 31.823 0.062 0.000 0.982 60 V HN 0.314 nan 8.190 nan 0.000 0.451 61 Y N 6.635 126.913 120.300 -0.037 0.000 2.316 61 Y HA 0.617 5.167 4.550 -0.000 0.000 0.324 61 Y C -0.298 175.536 175.900 -0.110 0.000 1.267 61 Y CA -0.536 57.534 58.100 -0.050 0.000 1.311 61 Y CB 1.547 39.987 38.460 -0.032 0.000 1.267 61 Y HN 0.665 nan 8.280 nan 0.000 0.516 62 I N 3.999 123.928 120.570 -1.069 0.000 2.436 62 I HA 0.430 4.600 4.170 -0.000 0.000 0.289 62 I C -1.066 174.538 176.117 -0.855 0.000 1.010 62 I CA -0.014 60.831 61.300 -0.759 0.000 1.098 62 I CB 1.694 39.407 38.000 -0.478 0.000 1.266 62 I HN 0.690 nan 8.210 nan 0.000 0.434 63 T N 5.803 120.163 114.554 -0.324 0.000 2.921 63 T HA 0.349 4.699 4.350 -0.000 0.000 0.297 63 T C 0.695 175.376 174.700 -0.032 0.000 1.013 63 T CA 0.134 62.194 62.100 -0.067 0.000 0.990 63 T CB 0.760 69.766 68.868 0.230 0.000 1.023 63 T HN 0.832 nan 8.240 nan 0.000 0.447 64 E N 4.210 124.398 120.200 -0.019 0.000 2.675 64 E HA -0.462 3.888 4.350 -0.000 0.000 0.244 64 E C 1.445 178.058 176.600 0.022 0.000 0.956 64 E CA 2.531 58.929 56.400 -0.003 0.000 1.237 64 E CB -1.195 28.513 29.700 0.014 0.000 1.217 64 E HN 0.850 nan 8.360 nan 0.000 0.503 65 N N 2.588 121.315 118.700 0.046 0.000 2.202 65 N HA -0.265 4.475 4.740 -0.000 0.000 0.197 65 N C 1.549 177.137 175.510 0.130 0.000 0.995 65 N CA 2.372 55.468 53.050 0.076 0.000 0.894 65 N CB -0.997 37.537 38.487 0.078 0.000 1.010 65 N HN 0.609 nan 8.380 nan 0.000 0.453 66 M N 0.658 120.334 119.600 0.127 0.000 3.396 66 M HA 0.317 4.797 4.480 -0.000 0.000 0.255 66 M C 0.917 177.339 176.300 0.203 0.000 1.398 66 M CA -0.576 54.884 55.300 0.266 0.000 1.554 66 M CB 0.434 33.096 32.600 0.102 0.000 1.070 66 M HN -0.084 nan 8.290 nan 0.000 0.587 67 V N 1.059 121.053 119.914 0.134 0.000 2.154 67 V HA 0.108 4.228 4.120 -0.000 0.000 0.140 67 V C 1.512 177.556 176.094 -0.084 0.000 0.782 67 V CA 1.252 63.539 62.300 -0.022 0.000 1.259 67 V CB -1.410 30.374 31.823 -0.066 0.000 0.757 67 V HN 0.735 nan 8.190 nan 0.000 0.439 68 G N 0.555 109.253 108.800 -0.171 0.000 3.337 68 G HA2 0.040 4.000 3.960 -0.000 0.000 0.226 68 G HA3 0.040 4.000 3.960 -0.000 0.000 0.226 68 G C 0.334 175.155 174.900 -0.131 0.000 1.295 68 G CA -0.098 44.916 45.100 -0.143 0.000 1.427 68 G HN 0.751 nan 8.290 nan 0.000 0.535 69 H N 1.585 120.712 119.070 0.095 0.000 2.668 69 H HA 0.169 4.725 4.556 -0.000 0.000 0.303 69 H C 0.542 175.978 175.328 0.180 0.000 1.074 69 H CA -0.436 55.729 56.048 0.194 0.000 1.406 69 H CB 1.155 31.154 29.762 0.394 0.000 1.442 69 H HN 0.092 nan 8.280 nan 0.000 0.482 70 K N 2.823 123.395 120.400 0.288 0.000 2.457 70 K HA -0.085 4.235 4.320 -0.000 0.000 0.269 70 K C 1.610 178.356 176.600 0.243 0.000 0.969 70 K CA -0.130 56.286 56.287 0.215 0.000 0.921 70 K CB 0.733 33.372 32.500 0.232 0.000 0.940 70 K HN 0.579 nan 8.250 nan 0.000 0.517 71 L N 0.775 122.090 121.223 0.153 0.000 2.131 71 L HA -0.081 4.259 4.340 -0.000 0.000 0.206 71 L C 2.205 179.190 176.870 0.192 0.000 1.087 71 L CA 1.537 56.462 54.840 0.142 0.000 0.767 71 L CB -0.488 41.613 42.059 0.071 0.000 0.917 71 L HN 0.891 nan 8.230 nan 0.000 0.441 72 G N -0.874 108.023 108.800 0.162 0.000 2.443 72 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.219 72 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.219 72 G C 1.204 176.169 174.900 0.109 0.000 1.131 72 G CA 0.041 45.216 45.100 0.125 0.000 0.775 72 G HN 0.378 nan 8.290 nan 0.000 0.547 73 E N -0.611 119.673 120.200 0.140 0.000 2.322 73 E HA 0.158 4.508 4.350 -0.000 0.000 0.195 73 E C -0.334 176.132 176.600 -0.224 0.000 1.198 73 E CA -0.236 56.162 56.400 -0.003 0.000 1.132 73 E CB -0.236 29.492 29.700 0.046 0.000 1.213 73 E HN 0.411 nan 8.360 nan 0.000 0.450 74 F N -0.652 119.302 119.950 0.007 0.000 2.769 74 F HA 0.317 4.844 4.527 -0.000 0.000 0.341 74 F C -0.369 175.430 175.800 -0.002 0.000 1.279 74 F CA -0.279 57.719 58.000 -0.003 0.000 1.037 74 F CB 1.488 40.490 39.000 0.004 0.000 1.333 74 F HN 0.069 nan 8.300 nan 0.000 0.505 75 A N 1.518 124.389 122.820 0.085 0.000 2.893 75 A HA 0.502 4.822 4.320 -0.000 0.000 0.298 75 A C -2.689 174.889 177.584 -0.009 0.000 1.227 75 A CA -0.943 51.119 52.037 0.042 0.000 0.845 75 A CB 0.118 19.147 19.000 0.048 0.000 1.430 75 A HN -0.038 nan 8.150 nan 0.000 0.493 76 P HA 0.072 nan 4.420 nan 0.000 0.271 76 P C 0.582 177.854 177.300 -0.046 0.000 1.228 76 P CA 0.847 63.923 63.100 -0.039 0.000 0.797 76 P CB 0.476 32.152 31.700 -0.040 0.000 0.914 77 T N -3.081 111.447 114.554 -0.042 0.000 3.091 77 T HA 0.321 4.671 4.350 -0.000 0.000 0.277 77 T C 0.592 175.269 174.700 -0.038 0.000 0.996 77 T CA -0.406 61.662 62.100 -0.053 0.000 0.897 77 T CB 0.276 69.117 68.868 -0.044 0.000 1.109 77 T HN 0.357 nan 8.240 nan 0.000 0.534 78 R N 1.232 121.717 120.500 -0.024 0.000 2.740 78 R HA 0.617 4.957 4.340 -0.000 0.000 0.273 78 R C -1.015 175.291 176.300 0.010 0.000 0.998 78 R CA -0.729 55.368 56.100 -0.005 0.000 0.900 78 R CB 1.887 32.190 30.300 0.005 0.000 1.223 78 R HN 0.327 nan 8.270 nan 0.000 0.466 79 T N -1.138 113.437 114.554 0.034 0.000 2.895 79 T HA 0.389 4.739 4.350 -0.000 0.000 0.283 79 T C -0.421 174.381 174.700 0.170 0.000 1.014 79 T CA -0.662 61.477 62.100 0.066 0.000 1.037 79 T CB 1.108 70.002 68.868 0.043 0.000 1.006 79 T HN 0.741 nan 8.240 nan 0.000 0.468 80 Y N 1.045 121.332 120.300 -0.021 0.000 3.131 80 Y HA -0.162 4.388 4.550 0.000 0.000 0.165 80 Y C -0.245 175.644 175.900 -0.020 0.000 2.075 80 Y CA -0.652 57.437 58.100 -0.018 0.000 1.272 80 Y CB -1.449 37.001 38.460 -0.016 0.000 1.665 80 Y HN 0.821 nan 8.280 nan 0.000 0.396 81 R N 0.000 120.437 120.500 -0.104 0.000 2.786 81 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 81 R CA 0.000 56.011 56.100 -0.148 0.000 0.921 81 R CB 0.000 30.244 30.300 -0.093 0.000 0.687 81 R HN 0.000 nan 8.270 nan 0.000 0.535