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 2wrn_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 0.000 174.551 174.600 -0.082 0.000 1.055 4 S CA 0.000 58.152 58.200 -0.080 0.000 1.107 4 S CB 0.000 63.169 63.200 -0.052 0.000 0.593 5 L N 4.228 125.376 121.223 -0.125 0.000 2.806 5 L HA -0.011 4.329 4.340 -0.000 0.000 0.282 5 L C 1.521 178.365 176.870 -0.044 0.000 1.166 5 L CA 1.102 55.884 54.840 -0.097 0.000 0.969 5 L CB 0.361 42.344 42.059 -0.127 0.000 1.304 5 L HN 0.355 nan 8.230 nan 0.000 0.474 6 K N 4.169 124.551 120.400 -0.031 0.000 2.305 6 K HA -0.062 4.258 4.320 -0.000 0.000 0.199 6 K C 0.342 176.939 176.600 -0.005 0.000 1.047 6 K CA 0.688 56.966 56.287 -0.016 0.000 0.976 6 K CB 0.227 32.718 32.500 -0.015 0.000 0.765 6 K HN 0.337 nan 8.250 nan 0.000 0.474 7 K N 0.838 121.237 120.400 -0.001 0.000 3.022 7 K HA 0.403 4.723 4.320 -0.000 0.000 0.178 7 K C -0.757 175.854 176.600 0.018 0.000 1.089 7 K CA 0.157 56.449 56.287 0.008 0.000 0.916 7 K CB 0.816 33.320 32.500 0.006 0.000 1.159 7 K HN 0.491 nan 8.250 nan 0.000 0.592 8 G N -1.094 107.721 108.800 0.026 0.000 2.325 8 G HA2 0.123 4.083 3.960 -0.000 0.000 0.285 8 G HA3 0.123 4.083 3.960 -0.000 0.000 0.285 8 G C -1.827 173.114 174.900 0.069 0.000 1.303 8 G CA -0.634 44.492 45.100 0.043 0.000 0.970 8 G HN 0.066 nan 8.290 nan 0.000 0.490 9 V N 0.983 120.960 119.914 0.105 0.000 2.509 9 V HA 0.368 4.488 4.120 -0.000 0.000 0.289 9 V C 0.870 177.118 176.094 0.256 0.000 1.026 9 V CA -0.056 62.353 62.300 0.182 0.000 0.872 9 V CB 1.062 32.958 31.823 0.122 0.000 1.017 9 V HN 1.510 nan 8.190 nan 0.000 0.436 10 F N 3.340 123.295 119.950 0.009 0.000 2.552 10 F HA -0.026 4.501 4.527 -0.000 0.000 0.292 10 F C 0.921 176.723 175.800 0.004 0.000 1.137 10 F CA 0.173 58.180 58.000 0.012 0.000 1.496 10 F CB -1.124 37.890 39.000 0.022 0.000 1.117 10 F HN 0.299 nan 8.300 nan 0.000 0.617 11 V N 3.819 123.686 119.914 -0.079 0.000 2.568 11 V HA -0.120 4.000 4.120 -0.000 0.000 0.270 11 V C 0.151 176.142 176.094 -0.170 0.000 0.963 11 V CA -0.140 62.034 62.300 -0.211 0.000 1.161 11 V CB -1.312 30.447 31.823 -0.108 0.000 0.969 11 V HN 0.249 nan 8.190 nan 0.000 0.464 12 D N 5.491 125.745 120.400 -0.244 0.000 2.548 12 D HA -0.019 4.621 4.640 -0.000 0.000 0.231 12 D C 1.074 177.234 176.300 -0.232 0.000 1.142 12 D CA 0.408 54.280 54.000 -0.213 0.000 0.866 12 D CB 0.762 41.370 40.800 -0.319 0.000 1.190 12 D HN 0.638 nan 8.370 nan 0.000 0.469 13 D N 0.444 120.771 120.400 -0.122 0.000 2.149 13 D HA -0.146 4.494 4.640 -0.000 0.000 0.201 13 D C 1.605 177.859 176.300 -0.078 0.000 0.972 13 D CA 0.726 54.680 54.000 -0.077 0.000 0.835 13 D CB -0.266 40.531 40.800 -0.005 0.000 0.966 13 D HN 0.665 nan 8.370 nan 0.000 0.476 14 H N 0.428 119.488 119.070 -0.017 0.000 2.565 14 H HA 0.016 4.572 4.556 -0.000 0.000 0.285 14 H C 1.520 176.838 175.328 -0.017 0.000 1.064 14 H CA 0.199 56.238 56.048 -0.014 0.000 1.196 14 H CB -0.092 29.667 29.762 -0.005 0.000 1.332 14 H HN 0.188 nan 8.280 nan 0.000 0.621 15 L N -0.166 120.935 121.223 -0.203 0.000 2.488 15 L HA -0.012 4.328 4.340 -0.000 0.000 0.186 15 L C 2.188 178.996 176.870 -0.102 0.000 1.124 15 L CA 0.192 54.941 54.840 -0.152 0.000 0.838 15 L CB -0.213 41.711 42.059 -0.225 0.000 1.107 15 L HN 0.218 nan 8.230 nan 0.000 0.494 16 L N 0.280 121.438 121.223 -0.108 0.000 2.261 16 L HA -0.165 4.175 4.340 -0.000 0.000 0.216 16 L C 2.121 178.953 176.870 -0.062 0.000 1.114 16 L CA 1.213 55.999 54.840 -0.089 0.000 0.777 16 L CB -0.778 41.236 42.059 -0.075 0.000 0.910 16 L HN 0.288 nan 8.230 nan 0.000 0.440 17 E N 0.174 120.349 120.200 -0.041 0.000 2.510 17 E HA -0.214 4.136 4.350 -0.000 0.000 0.202 17 E C 1.330 177.918 176.600 -0.019 0.000 1.072 17 E CA 0.529 56.919 56.400 -0.016 0.000 0.883 17 E CB 0.219 29.927 29.700 0.014 0.000 0.818 17 E HN 0.224 nan 8.360 nan 0.000 0.548 18 K N -1.740 118.637 120.400 -0.039 0.000 2.598 18 K HA 0.100 4.420 4.320 -0.000 0.000 0.185 18 K C 0.239 176.785 176.600 -0.090 0.000 1.458 18 K CA 0.112 56.372 56.287 -0.046 0.000 1.079 18 K CB 0.353 32.840 32.500 -0.022 0.000 1.253 18 K HN -0.029 nan 8.250 nan 0.000 0.592 19 V N 0.363 120.209 119.914 -0.113 0.000 2.721 19 V HA 0.148 4.268 4.120 -0.000 0.000 0.236 19 V C 1.766 177.746 176.094 -0.190 0.000 1.116 19 V CA 0.571 62.761 62.300 -0.185 0.000 1.148 19 V CB -0.082 31.636 31.823 -0.175 0.000 0.886 19 V HN 0.212 nan 8.190 nan 0.000 0.490 20 L N 0.827 121.978 121.223 -0.120 0.000 2.056 20 L HA -0.175 4.165 4.340 -0.000 0.000 0.207 20 L C 2.721 179.548 176.870 -0.072 0.000 1.078 20 L CA 2.271 57.059 54.840 -0.087 0.000 0.749 20 L CB -0.419 41.607 42.059 -0.055 0.000 0.901 20 L HN 0.617 nan 8.230 nan 0.000 0.433 21 E N -0.252 119.910 120.200 -0.064 0.000 2.110 21 E HA -0.271 4.079 4.350 -0.000 0.000 0.193 21 E C 2.165 178.734 176.600 -0.053 0.000 0.988 21 E CA 0.936 57.309 56.400 -0.046 0.000 0.804 21 E CB -0.378 29.301 29.700 -0.036 0.000 0.745 21 E HN 0.282 nan 8.360 nan 0.000 0.458 22 L N 1.409 122.581 121.223 -0.086 0.000 2.465 22 L HA 0.028 4.368 4.340 -0.000 0.000 0.224 22 L C 1.420 178.234 176.870 -0.093 0.000 1.145 22 L CA 1.425 56.209 54.840 -0.092 0.000 0.834 22 L CB -0.907 41.070 42.059 -0.136 0.000 0.944 22 L HN 0.195 nan 8.230 nan 0.000 0.451 23 N N 0.249 118.886 118.700 -0.105 0.000 2.424 23 N HA 0.036 4.776 4.740 -0.000 0.000 0.178 23 N C 0.627 176.150 175.510 0.021 0.000 1.060 23 N CA 0.591 53.622 53.050 -0.031 0.000 0.901 23 N CB 0.168 38.625 38.487 -0.050 0.000 0.979 23 N HN 0.247 nan 8.380 nan 0.000 0.451 24 A N 0.661 123.479 122.820 -0.003 0.000 2.666 24 A HA 0.413 4.733 4.320 -0.000 0.000 0.312 24 A C 0.217 177.806 177.584 0.008 0.000 1.471 24 A CA -0.201 51.839 52.037 0.004 0.000 1.134 24 A CB -0.411 18.586 19.000 -0.005 0.000 1.129 24 A HN 0.395 nan 8.150 nan 0.000 0.539 25 K N 1.030 121.441 120.400 0.018 0.000 3.320 25 K HA -0.133 4.187 4.320 -0.000 0.000 0.236 25 K C 0.772 177.391 176.600 0.032 0.000 1.254 25 K CA 0.435 56.733 56.287 0.018 0.000 0.883 25 K CB -1.757 30.749 32.500 0.010 0.000 1.714 25 K HN 1.976 nan 8.250 nan 0.000 0.571 26 G N 2.242 111.075 108.800 0.056 0.000 2.424 26 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.294 26 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.294 26 G C 0.302 175.258 174.900 0.094 0.000 0.939 26 G CA 1.311 46.480 45.100 0.115 0.000 1.143 26 G HN 0.383 nan 8.290 nan 0.000 0.507 27 E N 0.366 120.602 120.200 0.060 0.000 3.715 27 E HA 0.153 4.503 4.350 -0.000 0.000 0.434 27 E C 1.968 178.601 176.600 0.054 0.000 1.523 27 E CA 0.178 56.601 56.400 0.039 0.000 2.473 27 E CB 0.269 29.978 29.700 0.015 0.000 1.041 27 E HN 0.330 nan 8.360 nan 0.000 0.620 28 K N 0.158 120.578 120.400 0.032 0.000 2.534 28 K HA -0.156 4.164 4.320 -0.000 0.000 0.240 28 K C 1.102 177.733 176.600 0.052 0.000 0.708 28 K CA 1.452 57.757 56.287 0.030 0.000 0.876 28 K CB -0.255 32.252 32.500 0.013 0.000 0.497 28 K HN 0.415 nan 8.250 nan 0.000 0.997 29 R N -1.601 118.913 120.500 0.024 0.000 2.170 29 R HA 0.237 4.577 4.340 -0.000 0.000 0.153 29 R C 0.181 176.461 176.300 -0.033 0.000 0.724 29 R CA -0.121 55.991 56.100 0.020 0.000 1.379 29 R CB -1.000 29.295 30.300 -0.008 0.000 1.439 29 R HN 0.250 nan 8.270 nan 0.000 0.456 30 L N 3.113 124.317 121.223 -0.031 0.000 2.700 30 L HA 0.217 4.557 4.340 -0.000 0.000 0.272 30 L C -0.374 176.455 176.870 -0.068 0.000 1.176 30 L CA 0.740 55.553 54.840 -0.046 0.000 0.961 30 L CB 0.228 42.270 42.059 -0.029 0.000 1.249 30 L HN 0.426 nan 8.230 nan 0.000 0.487 31 I N 5.413 125.925 120.570 -0.097 0.000 2.642 31 I HA 0.190 4.360 4.170 -0.000 0.000 0.273 31 I C -0.770 175.245 176.117 -0.169 0.000 1.208 31 I CA -0.701 60.530 61.300 -0.115 0.000 1.037 31 I CB 0.399 38.334 38.000 -0.109 0.000 1.253 31 I HN 0.545 nan 8.210 nan 0.000 0.504 32 K N 4.158 124.410 120.400 -0.246 0.000 2.237 32 K HA 0.589 4.909 4.320 -0.000 0.000 0.270 32 K C -0.106 176.278 176.600 -0.359 0.000 1.015 32 K CA -0.260 55.727 56.287 -0.501 0.000 0.949 32 K CB 1.462 33.460 32.500 -0.836 0.000 0.976 32 K HN 0.397 nan 8.250 nan 0.000 0.472 33 T N -0.079 114.218 114.554 -0.428 0.000 2.739 33 T HA 0.300 4.650 4.350 -0.000 0.000 0.303 33 T C -1.007 173.566 174.700 -0.211 0.000 1.389 33 T CA -0.725 61.303 62.100 -0.121 0.000 1.001 33 T CB 0.708 69.584 68.868 0.014 0.000 1.436 33 T HN 0.755 nan 8.240 nan 0.000 0.500 34 W N 0.786 122.138 121.300 0.087 0.000 2.773 34 W HA 0.161 4.821 4.660 -0.000 0.000 0.297 34 W C 1.550 178.139 176.519 0.117 0.000 1.050 34 W CA 0.254 57.641 57.345 0.070 0.000 1.467 34 W CB 0.084 29.515 29.460 -0.049 0.000 0.977 34 W HN 0.789 nan 8.180 nan 0.000 0.573 35 S N 1.910 117.819 115.700 0.348 0.000 3.361 35 S HA -0.071 4.399 4.470 -0.000 0.000 0.246 35 S C 1.399 176.052 174.600 0.088 0.000 1.237 35 S CA -0.065 58.256 58.200 0.202 0.000 1.240 35 S CB -0.912 62.319 63.200 0.052 0.000 1.154 35 S HN 0.409 nan 8.310 nan 0.000 0.461 36 R N 0.774 121.358 120.500 0.139 0.000 2.371 36 R HA -0.147 4.193 4.340 -0.000 0.000 0.226 36 R C 0.057 176.409 176.300 0.087 0.000 1.132 36 R CA 0.940 57.109 56.100 0.115 0.000 1.027 36 R CB -0.566 29.825 30.300 0.153 0.000 0.848 36 R HN 0.532 nan 8.270 nan 0.000 0.479 37 R N 1.048 121.578 120.500 0.051 0.000 2.664 37 R HA 0.301 4.641 4.340 -0.000 0.000 0.281 37 R C -1.272 174.701 176.300 -0.544 0.000 1.383 37 R CA -0.564 55.546 56.100 0.017 0.000 1.563 37 R CB 0.813 31.280 30.300 0.280 0.000 1.131 37 R HN 0.200 nan 8.270 nan 0.000 0.599 38 S N -0.662 114.617 115.700 -0.701 0.000 2.614 38 S HA 0.273 4.743 4.470 -0.000 0.000 0.259 38 S C -0.297 173.979 174.600 -0.540 0.000 1.118 38 S CA -0.956 56.707 58.200 -0.894 0.000 1.065 38 S CB 1.003 63.935 63.200 -0.447 0.000 1.121 38 S HN 0.350 nan 8.310 nan 0.000 0.458 39 T N 3.570 117.811 114.554 -0.521 0.000 2.906 39 T HA 0.076 4.426 4.350 -0.000 0.000 0.329 39 T C 0.831 175.506 174.700 -0.040 0.000 1.091 39 T CA 0.129 62.214 62.100 -0.025 0.000 1.127 39 T CB -0.050 68.920 68.868 0.170 0.000 1.035 39 T HN 0.670 nan 8.240 nan 0.000 0.547 40 I N 2.394 122.979 120.570 0.025 0.000 2.741 40 I HA -0.009 4.161 4.170 -0.000 0.000 0.288 40 I C 0.169 176.276 176.117 -0.017 0.000 1.192 40 I CA 0.005 61.302 61.300 -0.005 0.000 1.426 40 I CB 0.406 38.414 38.000 0.014 0.000 1.367 40 I HN 0.307 nan 8.210 nan 0.000 0.563 41 V N 9.088 128.980 119.914 -0.036 0.000 2.334 41 V HA 0.203 4.323 4.120 -0.000 0.000 0.267 41 V C -2.058 174.029 176.094 -0.011 0.000 1.040 41 V CA -1.886 60.397 62.300 -0.028 0.000 0.866 41 V CB 0.494 32.289 31.823 -0.046 0.000 1.019 41 V HN 0.615 nan 8.190 nan 0.000 0.468 42 P HA -0.021 nan 4.420 nan 0.000 0.264 42 P C 0.824 178.132 177.300 0.013 0.000 1.179 42 P CA 0.777 63.878 63.100 0.002 0.000 0.763 42 P CB 0.408 32.109 31.700 0.003 0.000 0.806 43 E N 1.531 121.737 120.200 0.011 0.000 4.459 43 E HA -0.275 4.075 4.350 -0.000 0.000 0.312 43 E C 0.771 177.408 176.600 0.063 0.000 0.670 43 E CA 0.892 57.303 56.400 0.019 0.000 1.781 43 E CB -1.457 28.265 29.700 0.036 0.000 1.823 43 E HN 0.215 nan 8.360 nan 0.000 0.453 44 M N 1.388 121.061 119.600 0.121 0.000 2.706 44 M HA 0.046 4.526 4.480 -0.000 0.000 0.251 44 M C 0.954 177.329 176.300 0.125 0.000 1.070 44 M CA 1.190 56.675 55.300 0.308 0.000 1.073 44 M CB -1.175 31.476 32.600 0.085 0.000 1.449 44 M HN 0.307 nan 8.290 nan 0.000 0.531 45 V N -1.987 117.912 119.914 -0.026 0.000 3.484 45 V HA 0.479 4.599 4.120 -0.000 0.000 0.304 45 V C 1.653 177.615 176.094 -0.219 0.000 1.116 45 V CA -0.061 62.182 62.300 -0.095 0.000 1.187 45 V CB -0.747 31.039 31.823 -0.061 0.000 1.062 45 V HN 0.645 nan 8.190 nan 0.000 0.489 46 G N 0.662 109.356 108.800 -0.176 0.000 2.855 46 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.231 46 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.231 46 G C 0.335 175.023 174.900 -0.354 0.000 1.242 46 G CA 0.681 45.653 45.100 -0.215 0.000 0.789 46 G HN 1.268 nan 8.290 nan 0.000 0.517 47 H N 2.688 121.638 119.070 -0.200 0.000 3.253 47 H HA 0.268 4.824 4.556 -0.000 0.000 0.250 47 H C 0.402 175.528 175.328 -0.336 0.000 1.051 47 H CA 1.062 56.985 56.048 -0.210 0.000 1.458 47 H CB -0.473 29.201 29.762 -0.147 0.000 1.549 47 H HN 0.244 nan 8.280 nan 0.000 0.506 48 T N 6.239 120.585 114.554 -0.347 0.000 2.961 48 T HA 0.130 4.480 4.350 -0.000 0.000 0.270 48 T C 1.440 175.993 174.700 -0.245 0.000 0.926 48 T CA -0.256 61.539 62.100 -0.508 0.000 1.112 48 T CB -0.346 68.204 68.868 -0.529 0.000 0.926 48 T HN 0.366 nan 8.240 nan 0.000 0.612 49 I N 1.970 122.417 120.570 -0.206 0.000 2.836 49 I HA 0.291 4.461 4.170 -0.000 0.000 0.285 49 I C 0.846 176.898 176.117 -0.108 0.000 1.174 49 I CA -0.215 61.003 61.300 -0.136 0.000 1.405 49 I CB 0.582 38.511 38.000 -0.118 0.000 1.385 49 I HN 0.538 nan 8.210 nan 0.000 0.594 50 A N 6.146 128.901 122.820 -0.108 0.000 3.105 50 A HA 0.515 4.835 4.320 -0.000 0.000 0.336 50 A C -0.084 177.457 177.584 -0.073 0.000 1.042 50 A CA -0.514 51.470 52.037 -0.089 0.000 0.851 50 A CB -0.178 18.740 19.000 -0.137 0.000 1.068 50 A HN 0.425 nan 8.150 nan 0.000 0.477 51 V N 0.358 120.264 119.914 -0.012 0.000 3.803 51 V HA -0.068 4.052 4.120 -0.000 0.000 0.300 51 V C 0.906 177.061 176.094 0.101 0.000 1.111 51 V CA 0.838 63.157 62.300 0.033 0.000 1.189 51 V CB -0.090 31.775 31.823 0.069 0.000 1.118 51 V HN 0.748 nan 8.190 nan 0.000 0.486 52 Y N 0.911 121.169 120.300 -0.069 0.000 3.267 52 Y HA 0.401 4.951 4.550 -0.000 0.000 0.326 52 Y C 1.040 176.919 175.900 -0.037 0.000 1.464 52 Y CA 0.117 58.153 58.100 -0.106 0.000 0.870 52 Y CB 1.006 39.301 38.460 -0.276 0.000 1.253 52 Y HN 0.783 nan 8.280 nan 0.000 0.792 53 N N -2.211 116.392 118.700 -0.162 0.000 2.472 53 N HA 0.021 4.761 4.740 -0.000 0.000 0.287 53 N C 0.616 176.045 175.510 -0.136 0.000 1.635 53 N CA 0.901 53.890 53.050 -0.102 0.000 3.226 53 N CB -0.537 37.863 38.487 -0.145 0.000 1.536 53 N HN 1.250 nan 8.380 nan 0.000 1.126 54 G N 0.969 109.535 108.800 -0.390 0.000 2.391 54 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.204 54 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.204 54 G C 0.659 175.399 174.900 -0.267 0.000 1.012 54 G CA 0.758 45.833 45.100 -0.042 0.000 0.651 54 G HN 0.554 nan 8.290 nan 0.000 0.494 55 K N 0.840 120.932 120.400 -0.513 0.000 2.118 55 K HA 0.400 4.720 4.320 -0.000 0.000 0.214 55 K C 1.508 177.839 176.600 -0.449 0.000 1.023 55 K CA 1.666 57.748 56.287 -0.342 0.000 0.948 55 K CB -0.283 32.076 32.500 -0.235 0.000 0.851 55 K HN 0.724 nan 8.250 nan 0.000 0.455 56 Q N -1.554 117.914 119.800 -0.552 0.000 3.093 56 Q HA 0.349 4.689 4.340 -0.000 0.000 0.330 56 Q C -0.918 174.799 176.000 -0.472 0.000 0.947 56 Q CA -0.944 54.599 55.803 -0.434 0.000 0.801 56 Q CB 0.813 29.436 28.738 -0.192 0.000 1.470 56 Q HN 0.113 nan 8.270 nan 0.000 0.498 57 H N 1.088 120.108 119.070 -0.084 0.000 2.705 57 H HA 0.277 4.833 4.556 0.000 0.000 0.291 57 H C -0.435 174.851 175.328 -0.069 0.000 1.085 57 H CA -0.451 55.558 56.048 -0.065 0.000 1.357 57 H CB 1.259 30.985 29.762 -0.059 0.000 1.419 57 H HN 0.495 nan 8.280 nan 0.000 0.462 58 V N 4.350 124.294 119.914 0.050 0.000 2.521 58 V HA 0.197 4.317 4.120 -0.000 0.000 0.286 58 V C -2.051 174.067 176.094 0.040 0.000 1.034 58 V CA -1.472 60.845 62.300 0.028 0.000 1.045 58 V CB 1.163 32.999 31.823 0.021 0.000 0.974 58 V HN 0.543 nan 8.190 nan 0.000 0.480 59 P HA 0.122 nan 4.420 nan 0.000 0.220 59 P C -0.005 177.336 177.300 0.067 0.000 1.806 59 P CA 0.066 63.194 63.100 0.045 0.000 0.976 59 P CB 0.531 32.264 31.700 0.055 0.000 1.952 60 V N 2.861 122.804 119.914 0.049 0.000 2.637 60 V HA 0.045 4.165 4.120 -0.000 0.000 0.296 60 V C 0.139 176.253 176.094 0.035 0.000 1.046 60 V CA 0.054 62.395 62.300 0.069 0.000 1.066 60 V CB -0.017 31.845 31.823 0.066 0.000 0.968 60 V HN 0.179 nan 8.190 nan 0.000 0.483 61 Y N 5.683 125.962 120.300 -0.034 0.000 2.803 61 Y HA 0.692 5.242 4.550 -0.000 0.000 0.427 61 Y C 0.237 176.064 175.900 -0.122 0.000 1.339 61 Y CA 0.254 58.319 58.100 -0.059 0.000 1.702 61 Y CB 0.988 39.422 38.460 -0.044 0.000 1.659 61 Y HN 0.682 nan 8.280 nan 0.000 0.721 62 I N -0.358 120.271 120.570 0.097 0.000 2.739 62 I HA 0.261 4.431 4.170 -0.000 0.000 0.288 62 I C -0.903 175.245 176.117 0.052 0.000 1.582 62 I CA 0.131 61.388 61.300 -0.072 0.000 1.035 62 I CB 1.400 39.285 38.000 -0.192 0.000 1.432 62 I HN 0.570 nan 8.210 nan 0.000 0.444 63 T N 3.304 117.844 114.554 -0.023 0.000 2.633 63 T HA 0.502 4.852 4.350 -0.000 0.000 0.262 63 T C 0.554 175.251 174.700 -0.006 0.000 0.920 63 T CA 0.473 62.582 62.100 0.015 0.000 1.062 63 T CB 1.166 70.051 68.868 0.029 0.000 1.390 63 T HN 0.750 nan 8.240 nan 0.000 0.549 64 E N 0.057 120.265 120.200 0.013 0.000 2.290 64 E HA 0.109 4.459 4.350 -0.000 0.000 0.197 64 E C 1.299 177.920 176.600 0.035 0.000 0.948 64 E CA 0.222 56.630 56.400 0.014 0.000 0.895 64 E CB -0.182 29.525 29.700 0.011 0.000 0.865 64 E HN 0.409 nan 8.360 nan 0.000 0.486 65 N N 1.469 120.201 118.700 0.053 0.000 2.381 65 N HA -0.029 4.711 4.740 -0.000 0.000 0.182 65 N C 0.552 176.147 175.510 0.143 0.000 1.025 65 N CA 1.253 54.353 53.050 0.082 0.000 0.888 65 N CB -0.171 38.367 38.487 0.084 0.000 0.965 65 N HN 0.458 nan 8.380 nan 0.000 0.438 66 M N -1.190 118.499 119.600 0.147 0.000 2.080 66 M HA 0.443 4.923 4.480 -0.000 0.000 0.350 66 M C -0.545 175.840 176.300 0.142 0.000 1.173 66 M CA -0.270 55.195 55.300 0.275 0.000 1.052 66 M CB 1.524 34.214 32.600 0.150 0.000 1.577 66 M HN -0.241 nan 8.290 nan 0.000 0.455 67 V N 2.801 122.796 119.914 0.135 0.000 4.290 67 V HA 0.173 4.293 4.120 -0.000 0.000 0.159 67 V C 1.873 177.971 176.094 0.007 0.000 1.350 67 V CA 0.885 63.211 62.300 0.044 0.000 1.154 67 V CB -0.326 31.503 31.823 0.011 0.000 1.236 67 V HN 0.971 nan 8.190 nan 0.000 0.608 68 G N 1.182 109.904 108.800 -0.130 0.000 2.564 68 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.217 68 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.217 68 G C 0.556 175.383 174.900 -0.123 0.000 1.120 68 G CA 0.700 45.708 45.100 -0.153 0.000 0.752 68 G HN 0.554 nan 8.290 nan 0.000 0.558 69 H N 0.269 119.462 119.070 0.204 0.000 2.505 69 H HA 0.370 4.926 4.556 0.000 0.000 0.355 69 H C 0.066 175.586 175.328 0.320 0.000 1.179 69 H CA -0.115 56.101 56.048 0.280 0.000 1.343 69 H CB 1.063 31.105 29.762 0.466 0.000 1.501 69 H HN 0.023 nan 8.280 nan 0.000 0.569 70 K N 2.397 123.061 120.400 0.439 0.000 2.164 70 K HA 0.213 4.533 4.320 -0.000 0.000 0.258 70 K C 1.571 178.397 176.600 0.377 0.000 0.951 70 K CA -0.783 55.701 56.287 0.328 0.000 0.844 70 K CB 1.790 34.483 32.500 0.322 0.000 1.099 70 K HN 0.454 nan 8.250 nan 0.000 0.435 71 L N 1.174 122.556 121.223 0.266 0.000 2.113 71 L HA -0.324 4.016 4.340 -0.000 0.000 0.221 71 L C 2.152 179.211 176.870 0.314 0.000 1.084 71 L CA 2.184 57.196 54.840 0.286 0.000 0.787 71 L CB -0.951 41.175 42.059 0.112 0.000 0.893 71 L HN 0.972 nan 8.230 nan 0.000 0.440 72 G N -0.501 108.415 108.800 0.193 0.000 2.469 72 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.219 72 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.219 72 G C 1.359 176.275 174.900 0.026 0.000 1.150 72 G CA 0.815 45.985 45.100 0.117 0.000 0.763 72 G HN 0.489 nan 8.290 nan 0.000 0.561 73 E N 0.093 120.250 120.200 -0.072 0.000 2.114 73 E HA -0.165 4.185 4.350 -0.000 0.000 0.199 73 E C 1.787 178.073 176.600 -0.523 0.000 1.008 73 E CA 1.053 57.214 56.400 -0.398 0.000 0.810 73 E CB -0.317 28.950 29.700 -0.722 0.000 0.739 73 E HN 0.643 nan 8.360 nan 0.000 0.456 74 F N -0.025 119.926 119.950 0.001 0.000 2.731 74 F HA 0.257 4.784 4.527 -0.000 0.000 0.304 74 F C 0.667 176.469 175.800 0.003 0.000 1.133 74 F CA -0.122 57.876 58.000 -0.003 0.000 1.380 74 F CB 0.490 39.496 39.000 0.009 0.000 1.079 74 F HN -0.164 nan 8.300 nan 0.000 0.550 75 A N 1.964 124.838 122.820 0.089 0.000 2.586 75 A HA 0.484 4.804 4.320 -0.000 0.000 0.320 75 A C -2.345 175.245 177.584 0.010 0.000 1.281 75 A CA -1.594 50.479 52.037 0.061 0.000 0.775 75 A CB 0.079 19.124 19.000 0.076 0.000 1.122 75 A HN -0.099 nan 8.150 nan 0.000 0.470 76 P HA 0.043 nan 4.420 nan 0.000 0.270 76 P C 0.687 177.975 177.300 -0.021 0.000 1.221 76 P CA 0.716 63.803 63.100 -0.022 0.000 0.788 76 P CB 0.933 32.621 31.700 -0.021 0.000 0.904 77 T N -1.509 113.034 114.554 -0.019 0.000 3.010 77 T HA 0.196 4.546 4.350 -0.000 0.000 0.252 77 T C 0.711 175.403 174.700 -0.014 0.000 0.963 77 T CA -0.144 61.946 62.100 -0.016 0.000 0.952 77 T CB 0.268 69.137 68.868 0.001 0.000 1.182 77 T HN 0.326 nan 8.240 nan 0.000 0.495 78 R N 1.406 121.903 120.500 -0.006 0.000 2.787 78 R HA 0.661 5.001 4.340 -0.000 0.000 0.271 78 R C -0.784 175.528 176.300 0.020 0.000 0.993 78 R CA -0.694 55.411 56.100 0.008 0.000 0.993 78 R CB 1.410 31.719 30.300 0.016 0.000 1.155 78 R HN 0.129 nan 8.270 nan 0.000 0.486 79 T N 1.755 116.336 114.554 0.044 0.000 2.856 79 T HA 0.134 4.484 4.350 -0.000 0.000 0.292 79 T C -0.715 174.092 174.700 0.179 0.000 0.980 79 T CA -0.140 62.005 62.100 0.076 0.000 1.091 79 T CB 0.192 69.094 68.868 0.057 0.000 0.936 79 T HN 0.671 nan 8.240 nan 0.000 0.503 80 Y N 2.375 122.666 120.300 -0.016 0.000 2.953 80 Y HA -0.236 4.314 4.550 0.000 0.000 0.113 80 Y C -0.375 175.517 175.900 -0.014 0.000 1.985 80 Y CA -0.427 57.665 58.100 -0.013 0.000 0.995 80 Y CB -0.936 37.517 38.460 -0.011 0.000 1.624 80 Y HN 0.616 nan 8.280 nan 0.000 0.335 81 R N 2.502 122.892 120.500 -0.184 0.000 2.531 81 R HA 0.916 5.256 4.340 -0.000 0.000 0.260 81 R C 0.888 176.997 176.300 -0.319 0.000 1.144 81 R CA -0.180 55.791 56.100 -0.215 0.000 1.171 81 R CB 0.856 31.089 30.300 -0.112 0.000 1.199 81 R HN 0.961 nan 8.270 nan 0.000 0.594 82 G N 0.000 108.665 108.800 -0.225 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