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 3bbn_1_S DATA FIRST_RESID 1 DATA SEQUENCE MTRSLKKNPF VANHLLRKIE KLNKKAEKEI IVTWSRASTI IPTMIGHTIA DATA SEQUENCE IHNGREHLPI YITDRMVGHK LGEFAPTLNF RGHAKNDNKS RR 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.334 176.300 0.057 0.000 1.140 1 M CA 0.000 55.337 55.300 0.062 0.000 0.988 1 M CB 0.000 32.651 32.600 0.086 0.000 1.302 2 T N 3.857 118.435 114.554 0.040 0.000 2.765 2 T HA 0.372 4.722 4.350 0.000 0.000 0.284 2 T C 0.625 175.340 174.700 0.025 0.000 0.946 2 T CA 0.137 62.254 62.100 0.029 0.000 1.185 2 T CB 0.168 69.047 68.868 0.019 0.000 0.887 2 T HN 0.471 nan 8.240 nan 0.000 0.532 3 R N 2.512 123.029 120.500 0.027 0.000 1.128 3 R HA 0.447 4.787 4.340 0.000 0.000 0.078 3 R C 0.672 176.980 176.300 0.014 0.000 0.715 3 R CA -0.456 55.657 56.100 0.023 0.000 2.061 3 R CB -0.499 29.820 30.300 0.031 0.000 0.798 3 R HN 0.467 nan 8.270 nan 0.000 0.757 4 S N -0.426 115.282 115.700 0.012 0.000 2.514 4 S HA 0.418 4.888 4.470 0.000 0.000 0.179 4 S C -0.580 174.025 174.600 0.008 0.000 1.409 4 S CA -0.830 57.372 58.200 0.004 0.000 1.138 4 S CB -0.367 62.829 63.200 -0.006 0.000 1.217 4 S HN 0.330 nan 8.310 nan 0.000 0.493 5 L N 3.170 124.399 121.223 0.011 0.000 2.313 5 L HA 0.570 4.910 4.340 0.000 0.000 0.283 5 L C 0.749 177.625 176.870 0.009 0.000 1.013 5 L CA -0.353 54.496 54.840 0.014 0.000 0.816 5 L CB 1.334 43.400 42.059 0.012 0.000 1.236 5 L HN 0.438 nan 8.230 nan 0.000 0.419 6 K N 3.056 123.463 120.400 0.011 0.000 2.386 6 K HA 0.240 4.560 4.320 0.000 0.000 0.237 6 K C 0.701 177.306 176.600 0.009 0.000 1.122 6 K CA -0.026 56.265 56.287 0.007 0.000 0.838 6 K CB 0.294 32.797 32.500 0.005 0.000 1.364 6 K HN 0.303 nan 8.250 nan 0.000 0.440 7 K N -0.007 120.402 120.400 0.014 0.000 2.631 7 K HA 0.230 4.550 4.320 0.000 0.000 0.200 7 K C -0.590 176.023 176.600 0.021 0.000 1.481 7 K CA 0.079 56.374 56.287 0.013 0.000 1.087 7 K CB 0.508 33.015 32.500 0.011 0.000 1.502 7 K HN 0.067 nan 8.250 nan 0.000 0.560 8 N N 2.088 120.809 118.700 0.033 0.000 2.439 8 N HA 0.213 4.953 4.740 0.000 0.000 0.249 8 N C -2.263 173.294 175.510 0.078 0.000 1.003 8 N CA -1.656 51.427 53.050 0.056 0.000 0.942 8 N CB 1.482 40.013 38.487 0.074 0.000 1.115 8 N HN 0.034 nan 8.380 nan 0.000 0.505 9 P HA 0.071 nan 4.420 nan 0.000 0.225 9 P C -0.524 176.872 177.300 0.161 0.000 1.156 9 P CA 0.052 63.197 63.100 0.075 0.000 0.787 9 P CB 0.137 31.852 31.700 0.025 0.000 0.802 10 F N -0.717 119.219 119.950 -0.024 0.000 2.205 10 F HA -0.167 4.360 4.527 -0.000 0.000 0.442 10 F C -0.936 174.841 175.800 -0.038 0.000 1.197 10 F CA -0.173 57.811 58.000 -0.027 0.000 1.444 10 F CB -1.082 37.907 39.000 -0.018 0.000 2.233 10 F HN -0.139 nan 8.300 nan 0.000 0.749 11 V N 7.026 126.653 119.914 -0.479 0.000 2.487 11 V HA 0.896 5.016 4.120 0.000 0.000 0.298 11 V C 0.405 176.119 176.094 -0.633 0.000 1.028 11 V CA -0.010 62.017 62.300 -0.455 0.000 0.860 11 V CB 1.372 33.059 31.823 -0.227 0.000 0.991 11 V HN 1.481 nan 8.190 nan 0.000 0.427 12 A N 5.156 127.570 122.820 -0.675 0.000 2.520 12 A HA 0.255 4.575 4.320 0.000 0.000 0.235 12 A C 1.112 178.387 177.584 -0.516 0.000 1.065 12 A CA 0.165 51.787 52.037 -0.692 0.000 0.764 12 A CB -0.019 18.485 19.000 -0.826 0.000 1.002 12 A HN 0.949 nan 8.150 nan 0.000 0.502 13 N N 0.702 119.154 118.700 -0.413 0.000 2.309 13 N HA -0.132 4.608 4.740 0.000 0.000 0.182 13 N C 1.171 176.599 175.510 -0.135 0.000 1.018 13 N CA 1.539 54.469 53.050 -0.200 0.000 0.876 13 N CB -0.212 38.233 38.487 -0.071 0.000 0.972 13 N HN 0.913 nan 8.380 nan 0.000 0.434 14 H N -0.920 118.126 119.070 -0.041 0.000 2.547 14 H HA 0.134 4.690 4.556 0.000 0.000 0.266 14 H C 1.609 176.930 175.328 -0.012 0.000 0.988 14 H CA -0.077 55.964 56.048 -0.013 0.000 1.147 14 H CB 0.244 30.015 29.762 0.016 0.000 1.365 14 H HN 0.088 nan 8.280 nan 0.000 0.589 15 L N 0.267 121.395 121.223 -0.159 0.000 2.265 15 L HA -0.009 4.331 4.340 0.000 0.000 0.195 15 L C 2.336 179.150 176.870 -0.093 0.000 1.083 15 L CA 0.507 55.282 54.840 -0.107 0.000 0.798 15 L CB -0.716 41.238 42.059 -0.175 0.000 0.989 15 L HN 0.252 nan 8.230 nan 0.000 0.472 16 L N 0.184 121.336 121.223 -0.117 0.000 2.109 16 L HA -0.089 4.251 4.340 0.000 0.000 0.207 16 L C 2.722 179.552 176.870 -0.067 0.000 1.086 16 L CA 1.480 56.265 54.840 -0.091 0.000 0.760 16 L CB -0.606 41.395 42.059 -0.097 0.000 0.910 16 L HN 0.154 nan 8.230 nan 0.000 0.437 17 R N -0.503 119.965 120.500 -0.054 0.000 2.096 17 R HA -0.151 4.189 4.340 0.000 0.000 0.235 17 R C 2.063 178.347 176.300 -0.028 0.000 1.127 17 R CA 1.419 57.500 56.100 -0.031 0.000 0.968 17 R CB -0.012 30.280 30.300 -0.013 0.000 0.861 17 R HN 0.338 nan 8.270 nan 0.000 0.440 18 K N -0.280 120.104 120.400 -0.027 0.000 2.296 18 K HA 0.016 4.336 4.320 0.000 0.000 0.200 18 K C 1.817 178.369 176.600 -0.079 0.000 1.048 18 K CA 0.732 56.999 56.287 -0.033 0.000 0.966 18 K CB 0.228 32.722 32.500 -0.009 0.000 0.754 18 K HN 0.249 nan 8.250 nan 0.000 0.466 19 I N 0.656 121.165 120.570 -0.101 0.000 2.867 19 I HA -0.106 4.064 4.170 0.000 0.000 0.265 19 I C 1.807 177.856 176.117 -0.114 0.000 1.162 19 I CA 0.588 61.788 61.300 -0.167 0.000 1.471 19 I CB 0.178 38.075 38.000 -0.171 0.000 1.123 19 I HN 0.028 nan 8.210 nan 0.000 0.440 20 E N 1.001 121.161 120.200 -0.066 0.000 2.358 20 E HA -0.150 4.200 4.350 0.000 0.000 0.195 20 E C 1.830 178.413 176.600 -0.028 0.000 1.010 20 E CA 0.625 57.002 56.400 -0.038 0.000 0.856 20 E CB 0.069 29.751 29.700 -0.030 0.000 0.795 20 E HN 0.395 nan 8.360 nan 0.000 0.504 21 K N 0.192 120.570 120.400 -0.036 0.000 2.305 21 K HA -0.004 4.316 4.320 0.000 0.000 0.199 21 K C 1.368 177.954 176.600 -0.023 0.000 1.047 21 K CA 0.190 56.463 56.287 -0.024 0.000 0.976 21 K CB 0.301 32.788 32.500 -0.021 0.000 0.765 21 K HN -0.036 nan 8.250 nan 0.000 0.474 22 L N 0.408 121.604 121.223 -0.046 0.000 2.585 22 L HA 0.120 4.460 4.340 0.000 0.000 0.226 22 L C 0.915 177.791 176.870 0.010 0.000 1.113 22 L CA 0.753 55.570 54.840 -0.037 0.000 0.876 22 L CB 0.090 42.079 42.059 -0.116 0.000 1.072 22 L HN 0.040 nan 8.230 nan 0.000 0.468 23 N N -0.467 118.237 118.700 0.007 0.000 2.295 23 N HA -0.020 4.720 4.740 0.000 0.000 0.221 23 N C 1.590 177.118 175.510 0.031 0.000 1.129 23 N CA 0.058 53.137 53.050 0.047 0.000 0.836 23 N CB 0.199 38.711 38.487 0.042 0.000 1.040 23 N HN 0.302 nan 8.380 nan 0.000 0.494 24 K N -0.700 119.713 120.400 0.022 0.000 2.031 24 K HA 0.069 4.389 4.320 0.000 0.000 0.205 24 K C 0.594 177.206 176.600 0.020 0.000 1.049 24 K CA 0.829 57.125 56.287 0.016 0.000 0.939 24 K CB 0.190 32.697 32.500 0.010 0.000 0.717 24 K HN -0.116 nan 8.250 nan 0.000 0.438 25 K N -0.154 120.261 120.400 0.026 0.000 2.609 25 K HA 0.291 4.611 4.320 0.000 0.000 0.195 25 K C -1.119 175.501 176.600 0.033 0.000 1.144 25 K CA 0.315 56.617 56.287 0.025 0.000 1.084 25 K CB 1.427 33.938 32.500 0.018 0.000 0.877 25 K HN 0.365 nan 8.250 nan 0.000 0.540 26 A N 2.733 125.584 122.820 0.051 0.000 1.726 26 A HA -0.136 4.184 4.320 0.000 0.000 0.224 26 A C 0.010 177.636 177.584 0.070 0.000 1.317 26 A CA 1.375 53.456 52.037 0.073 0.000 0.685 26 A CB -1.012 18.017 19.000 0.048 0.000 1.175 26 A HN 0.374 nan 8.150 nan 0.000 0.230 27 E N 1.639 121.896 120.200 0.095 0.000 2.412 27 E HA 0.716 5.066 4.350 0.000 0.000 0.279 27 E C -0.391 176.269 176.600 0.100 0.000 0.984 27 E CA -0.699 55.747 56.400 0.076 0.000 0.788 27 E CB 0.665 30.392 29.700 0.045 0.000 1.277 27 E HN 1.029 nan 8.360 nan 0.000 0.455 28 K N 0.719 121.168 120.400 0.081 0.000 7.156 28 K HA -0.186 4.134 4.320 0.000 0.000 0.723 28 K C 0.101 176.784 176.600 0.138 0.000 2.501 28 K CA 1.163 57.497 56.287 0.078 0.000 1.807 28 K CB -0.284 32.241 32.500 0.042 0.000 1.947 28 K HN 0.724 nan 8.250 nan 0.000 0.300 29 E N 1.333 121.608 120.200 0.125 0.000 2.206 29 E HA 0.056 4.406 4.350 0.000 0.000 0.195 29 E C 0.408 177.076 176.600 0.113 0.000 0.935 29 E CA -0.005 56.498 56.400 0.173 0.000 0.875 29 E CB 0.327 30.107 29.700 0.134 0.000 0.841 29 E HN 0.346 nan 8.360 nan 0.000 0.477 30 I N 2.839 123.446 120.570 0.061 0.000 2.505 30 I HA 0.154 4.324 4.170 0.000 0.000 0.287 30 I C 0.120 176.231 176.117 -0.009 0.000 1.104 30 I CA 0.526 61.840 61.300 0.025 0.000 1.387 30 I CB -0.214 37.793 38.000 0.012 0.000 1.404 30 I HN 0.103 nan 8.210 nan 0.000 0.528 31 I N 6.853 127.402 120.570 -0.034 0.000 2.607 31 I HA 0.375 4.545 4.170 0.000 0.000 0.290 31 I C -0.879 175.152 176.117 -0.144 0.000 1.129 31 I CA -0.627 60.629 61.300 -0.073 0.000 1.042 31 I CB 2.146 40.108 38.000 -0.063 0.000 1.242 31 I HN 0.115 nan 8.210 nan 0.000 0.421 32 V N 5.866 125.640 119.914 -0.233 0.000 2.509 32 V HA 0.551 4.671 4.120 0.000 0.000 0.284 32 V C 0.075 175.886 176.094 -0.472 0.000 1.047 32 V CA -0.061 61.939 62.300 -0.501 0.000 0.952 32 V CB 1.376 32.764 31.823 -0.724 0.000 0.988 32 V HN 0.807 nan 8.190 nan 0.000 0.469 33 T N 3.609 117.839 114.554 -0.540 0.000 2.912 33 T HA 0.395 4.745 4.350 0.000 0.000 0.299 33 T C 0.010 174.551 174.700 -0.265 0.000 1.052 33 T CA -0.435 61.527 62.100 -0.231 0.000 0.996 33 T CB 1.747 70.592 68.868 -0.039 0.000 1.070 33 T HN 0.742 nan 8.240 nan 0.000 0.465 34 W N 0.869 122.229 121.300 0.100 0.000 2.866 34 W HA 0.162 4.822 4.660 0.000 0.000 0.258 34 W C 0.444 177.059 176.519 0.159 0.000 1.183 34 W CA -0.323 57.101 57.345 0.133 0.000 1.451 34 W CB 0.167 29.653 29.460 0.042 0.000 0.959 34 W HN 0.428 nan 8.180 nan 0.000 0.622 35 S N 1.873 117.806 115.700 0.389 0.000 2.422 35 S HA 0.119 4.589 4.470 0.000 0.000 0.283 35 S C 0.964 175.672 174.600 0.180 0.000 1.163 35 S CA -0.235 58.138 58.200 0.288 0.000 1.054 35 S CB 0.615 64.009 63.200 0.323 0.000 0.967 35 S HN 0.254 nan 8.310 nan 0.000 0.499 36 R N 1.542 122.139 120.500 0.161 0.000 2.362 36 R HA 0.401 4.741 4.340 0.000 0.000 0.227 36 R C 1.160 177.510 176.300 0.082 0.000 0.905 36 R CA 0.162 56.321 56.100 0.099 0.000 1.067 36 R CB 0.010 30.368 30.300 0.096 0.000 1.078 36 R HN 0.497 nan 8.270 nan 0.000 0.516 37 A N 1.245 124.143 122.820 0.130 0.000 2.275 37 A HA 0.136 4.456 4.320 0.000 0.000 0.212 37 A C 0.749 178.443 177.584 0.184 0.000 1.201 37 A CA -0.098 52.041 52.037 0.170 0.000 0.843 37 A CB 0.077 19.225 19.000 0.245 0.000 0.873 37 A HN 0.418 nan 8.150 nan 0.000 0.492 38 S N -0.164 115.574 115.700 0.063 0.000 2.584 38 S HA 0.487 4.957 4.470 0.000 0.000 0.273 38 S C 0.103 174.675 174.600 -0.047 0.000 1.311 38 S CA -0.291 57.876 58.200 -0.055 0.000 1.034 38 S CB 0.850 63.969 63.200 -0.136 0.000 0.939 38 S HN 0.192 nan 8.310 nan 0.000 0.513 39 T N 2.240 116.754 114.554 -0.066 0.000 2.928 39 T HA 0.447 4.797 4.350 0.000 0.000 0.284 39 T C 0.204 174.862 174.700 -0.070 0.000 1.008 39 T CA -0.599 61.469 62.100 -0.053 0.000 1.057 39 T CB 0.417 69.269 68.868 -0.027 0.000 1.018 39 T HN 0.589 nan 8.240 nan 0.000 0.493 40 I N 2.526 123.059 120.570 -0.060 0.000 2.352 40 I HA 0.347 4.517 4.170 0.000 0.000 0.290 40 I C 0.089 176.185 176.117 -0.035 0.000 1.036 40 I CA -0.329 60.946 61.300 -0.042 0.000 1.336 40 I CB 0.503 38.494 38.000 -0.015 0.000 1.407 40 I HN 0.478 nan 8.210 nan 0.000 0.497 41 I N 8.359 128.909 120.570 -0.034 0.000 2.392 41 I HA 0.320 4.490 4.170 0.000 0.000 0.295 41 I C -1.635 174.474 176.117 -0.014 0.000 0.985 41 I CA -2.248 59.035 61.300 -0.029 0.000 1.221 41 I CB 1.951 39.928 38.000 -0.039 0.000 1.366 41 I HN 0.374 nan 8.210 nan 0.000 0.467 42 P HA -0.167 nan 4.420 nan 0.000 0.224 42 P C 1.008 178.310 177.300 0.003 0.000 1.138 42 P CA 1.129 64.225 63.100 -0.006 0.000 0.780 42 P CB 0.041 31.736 31.700 -0.008 0.000 0.755 43 T N -2.574 111.988 114.554 0.012 0.000 3.107 43 T HA 0.131 4.481 4.350 0.000 0.000 0.249 43 T C 1.137 175.893 174.700 0.093 0.000 1.096 43 T CA 0.170 62.292 62.100 0.037 0.000 1.012 43 T CB -0.662 68.221 68.868 0.025 0.000 0.977 43 T HN 0.012 nan 8.240 nan 0.000 0.527 44 M N 0.886 120.529 119.600 0.071 0.000 2.568 44 M HA 0.299 4.779 4.480 0.000 0.000 0.226 44 M C 0.283 176.621 176.300 0.065 0.000 1.148 44 M CA -0.195 55.178 55.300 0.120 0.000 1.007 44 M CB -0.144 32.483 32.600 0.046 0.000 1.651 44 M HN 0.198 nan 8.290 nan 0.000 0.488 45 I N 1.156 121.722 120.570 -0.007 0.000 2.587 45 I HA 0.164 4.334 4.170 0.000 0.000 0.284 45 I C 1.178 177.144 176.117 -0.253 0.000 1.134 45 I CA 1.099 62.326 61.300 -0.122 0.000 1.410 45 I CB 0.073 38.028 38.000 -0.075 0.000 1.392 45 I HN 0.569 nan 8.210 nan 0.000 0.545 46 G N 5.195 113.804 108.800 -0.319 0.000 2.225 46 G HA2 -0.242 3.718 3.960 0.000 0.000 0.254 46 G HA3 -0.242 3.718 3.960 0.000 0.000 0.254 46 G C 0.337 175.090 174.900 -0.244 0.000 0.988 46 G CA 0.125 45.070 45.100 -0.258 0.000 0.625 46 G HN 0.766 nan 8.290 nan 0.000 0.527 47 H N 1.794 120.822 119.070 -0.070 0.000 2.604 47 H HA 0.445 5.001 4.556 0.000 0.000 0.306 47 H C 0.558 175.874 175.328 -0.019 0.000 1.075 47 H CA 0.717 56.753 56.048 -0.020 0.000 1.357 47 H CB 0.926 30.673 29.762 -0.024 0.000 1.426 47 H HN 0.351 nan 8.280 nan 0.000 0.470 48 T N 2.381 117.036 114.554 0.168 0.000 2.782 48 T HA 0.382 4.732 4.350 0.000 0.000 0.298 48 T C 0.713 175.470 174.700 0.096 0.000 0.944 48 T CA -0.695 61.493 62.100 0.145 0.000 1.001 48 T CB -0.625 68.342 68.868 0.166 0.000 0.932 48 T HN 0.335 nan 8.240 nan 0.000 0.524 49 I N 3.102 123.722 120.570 0.083 0.000 2.325 49 I HA 0.430 4.600 4.170 0.000 0.000 0.291 49 I C 0.735 176.882 176.117 0.050 0.000 1.019 49 I CA -0.857 60.472 61.300 0.049 0.000 1.302 49 I CB 0.922 38.951 38.000 0.049 0.000 1.401 49 I HN 0.741 nan 8.210 nan 0.000 0.485 50 A N 7.769 130.586 122.820 -0.005 0.000 2.391 50 A HA 0.510 4.830 4.320 0.000 0.000 0.316 50 A C -0.523 177.053 177.584 -0.013 0.000 1.381 50 A CA -0.316 51.720 52.037 -0.002 0.000 0.998 50 A CB 0.048 19.012 19.000 -0.060 0.000 1.147 50 A HN 0.614 nan 8.150 nan 0.000 0.545 51 I N 1.908 122.524 120.570 0.077 0.000 2.392 51 I HA 0.376 4.546 4.170 0.000 0.000 0.295 51 I C 0.137 176.367 176.117 0.187 0.000 0.985 51 I CA -0.492 60.873 61.300 0.107 0.000 1.221 51 I CB 1.060 39.121 38.000 0.101 0.000 1.366 51 I HN 0.708 nan 8.210 nan 0.000 0.467 52 H N 6.399 125.523 119.070 0.090 0.000 2.629 52 H HA 0.389 4.945 4.556 0.000 0.000 0.357 52 H C 0.460 175.808 175.328 0.033 0.000 1.121 52 H CA 0.216 56.284 56.048 0.034 0.000 1.406 52 H CB 0.753 30.546 29.762 0.053 0.000 1.456 52 H HN 0.647 nan 8.280 nan 0.000 0.579 53 N N 2.065 120.506 118.700 -0.433 0.000 2.118 53 N HA 0.146 4.886 4.740 0.000 0.000 0.226 53 N C 0.898 176.188 175.510 -0.366 0.000 1.305 53 N CA 0.454 53.342 53.050 -0.270 0.000 0.890 53 N CB 1.562 39.964 38.487 -0.142 0.000 1.118 53 N HN 0.767 nan 8.380 nan 0.000 0.511 54 G N 1.260 109.581 108.800 -0.800 0.000 2.436 54 G HA2 -0.249 3.711 3.960 0.000 0.000 0.204 54 G HA3 -0.249 3.711 3.960 0.000 0.000 0.204 54 G C 1.032 175.748 174.900 -0.305 0.000 1.026 54 G CA 0.070 44.919 45.100 -0.418 0.000 0.658 54 G HN 0.237 nan 8.290 nan 0.000 0.499 55 R N 1.559 121.877 120.500 -0.303 0.000 2.041 55 R HA 0.271 4.611 4.340 0.000 0.000 0.221 55 R C 1.310 177.538 176.300 -0.120 0.000 1.196 55 R CA 2.007 58.018 56.100 -0.149 0.000 0.969 55 R CB -0.321 29.906 30.300 -0.122 0.000 0.858 55 R HN 0.748 nan 8.270 nan 0.000 0.444 56 E N -1.248 118.841 120.200 -0.184 0.000 2.421 56 E HA 0.288 4.638 4.350 0.000 0.000 0.265 56 E C -1.084 175.390 176.600 -0.209 0.000 0.990 56 E CA -0.793 55.505 56.400 -0.169 0.000 0.874 56 E CB 1.058 30.715 29.700 -0.071 0.000 1.646 56 E HN 0.112 nan 8.360 nan 0.000 0.451 57 H N 0.352 119.469 119.070 0.078 0.000 2.552 57 H HA 0.375 4.931 4.556 0.000 0.000 0.311 57 H C -0.925 174.409 175.328 0.009 0.000 1.071 57 H CA -0.648 55.415 56.048 0.025 0.000 1.307 57 H CB 1.185 30.911 29.762 -0.060 0.000 1.416 57 H HN 0.247 nan 8.280 nan 0.000 0.464 58 L N 6.765 128.058 121.223 0.117 0.000 2.265 58 L HA 0.351 4.691 4.340 0.000 0.000 0.289 58 L C -2.360 174.572 176.870 0.102 0.000 1.033 58 L CA -1.859 53.035 54.840 0.091 0.000 0.814 58 L CB 1.230 43.335 42.059 0.077 0.000 1.203 58 L HN 0.323 nan 8.230 nan 0.000 0.423 59 P HA 0.256 nan 4.420 nan 0.000 0.268 59 P C -0.941 176.417 177.300 0.098 0.000 1.282 59 P CA 0.432 63.581 63.100 0.082 0.000 0.880 59 P CB 0.138 31.875 31.700 0.061 0.000 0.971 60 I N 3.565 124.208 120.570 0.122 0.000 2.474 60 I HA 0.328 4.498 4.170 0.000 0.000 0.294 60 I C -0.043 176.175 176.117 0.167 0.000 1.005 60 I CA -1.190 60.190 61.300 0.133 0.000 1.113 60 I CB 1.455 39.558 38.000 0.173 0.000 1.289 60 I HN 0.258 nan 8.210 nan 0.000 0.436 61 Y N 6.584 126.888 120.300 0.006 0.000 2.299 61 Y HA 0.461 5.011 4.550 0.000 0.000 0.326 61 Y C -0.433 175.486 175.900 0.033 0.000 1.164 61 Y CA -0.555 57.551 58.100 0.010 0.000 1.234 61 Y CB 0.790 39.234 38.460 -0.026 0.000 1.219 61 Y HN 0.274 nan 8.280 nan 0.000 0.497 62 I N 5.729 125.981 120.570 -0.530 0.000 2.378 62 I HA 0.251 4.421 4.170 0.000 0.000 0.291 62 I C 0.202 175.975 176.117 -0.575 0.000 0.992 62 I CA -0.299 60.800 61.300 -0.335 0.000 1.154 62 I CB 1.056 38.983 38.000 -0.120 0.000 1.315 62 I HN 0.676 nan 8.210 nan 0.000 0.448 63 T N 2.396 116.803 114.554 -0.245 0.000 2.718 63 T HA 0.236 4.586 4.350 0.000 0.000 0.267 63 T C 0.617 175.292 174.700 -0.042 0.000 0.957 63 T CA -0.133 61.883 62.100 -0.140 0.000 1.025 63 T CB 1.520 70.396 68.868 0.014 0.000 1.355 63 T HN 0.633 nan 8.240 nan 0.000 0.572 64 D N -0.844 119.552 120.400 -0.007 0.000 2.323 64 D HA 0.125 4.765 4.640 0.000 0.000 0.209 64 D C 2.050 178.364 176.300 0.024 0.000 0.973 64 D CA 0.702 54.705 54.000 0.006 0.000 0.874 64 D CB 0.208 41.011 40.800 0.007 0.000 0.930 64 D HN 0.311 nan 8.370 nan 0.000 0.521 65 R N -0.363 120.162 120.500 0.042 0.000 2.236 65 R HA 0.105 4.445 4.340 0.000 0.000 0.208 65 R C 0.432 176.796 176.300 0.106 0.000 1.036 65 R CA 0.478 56.615 56.100 0.062 0.000 1.001 65 R CB -0.087 30.251 30.300 0.063 0.000 0.896 65 R HN 0.342 nan 8.270 nan 0.000 0.464 66 M N -0.993 118.689 119.600 0.137 0.000 2.268 66 M HA 0.307 4.787 4.480 0.000 0.000 0.340 66 M C -0.174 176.200 176.300 0.123 0.000 1.099 66 M CA -0.284 55.176 55.300 0.266 0.000 1.053 66 M CB 1.593 34.480 32.600 0.477 0.000 1.284 66 M HN -0.291 nan 8.290 nan 0.000 0.410 67 V N 1.738 121.638 119.914 -0.023 0.000 2.840 67 V HA 0.234 4.354 4.120 0.000 0.000 0.234 67 V C 1.781 177.800 176.094 -0.126 0.000 1.159 67 V CA 1.231 63.497 62.300 -0.057 0.000 1.194 67 V CB 0.158 31.949 31.823 -0.053 0.000 0.971 67 V HN 0.935 nan 8.190 nan 0.000 0.494 68 G N 0.600 109.244 108.800 -0.259 0.000 3.374 68 G HA2 0.113 4.073 3.960 0.000 0.000 0.252 68 G HA3 0.113 4.073 3.960 0.000 0.000 0.252 68 G C 0.230 174.953 174.900 -0.295 0.000 1.326 68 G CA -0.088 44.862 45.100 -0.249 0.000 1.133 68 G HN 0.424 nan 8.290 nan 0.000 0.528 69 H N -0.278 118.779 119.070 -0.022 0.000 2.595 69 H HA 0.394 4.950 4.556 0.000 0.000 0.346 69 H C 0.425 175.627 175.328 -0.210 0.000 1.181 69 H CA -0.793 55.194 56.048 -0.103 0.000 1.242 69 H CB 1.876 31.583 29.762 -0.093 0.000 1.652 69 H HN -0.056 nan 8.280 nan 0.000 0.548 70 K N 1.076 121.402 120.400 -0.124 0.000 2.358 70 K HA 0.145 4.465 4.320 0.000 0.000 0.197 70 K C 0.920 177.366 176.600 -0.258 0.000 1.025 70 K CA -0.168 56.029 56.287 -0.150 0.000 1.104 70 K CB 0.495 32.964 32.500 -0.051 0.000 0.855 70 K HN 0.570 nan 8.250 nan 0.000 0.531 71 L N -1.096 119.767 121.223 -0.600 0.000 5.279 71 L HA -0.298 4.042 4.340 0.000 0.000 0.428 71 L C 1.422 178.165 176.870 -0.212 0.000 0.974 71 L CA 1.140 55.654 54.840 -0.544 0.000 1.338 71 L CB -1.302 40.632 42.059 -0.209 0.000 1.740 71 L HN 0.414 nan 8.230 nan 0.000 0.657 72 G N -0.285 108.432 108.800 -0.139 0.000 2.603 72 G HA2 -0.036 3.924 3.960 0.000 0.000 0.214 72 G HA3 -0.036 3.924 3.960 0.000 0.000 0.214 72 G C 1.059 175.984 174.900 0.040 0.000 1.140 72 G CA 0.549 45.645 45.100 -0.006 0.000 0.800 72 G HN 0.706 nan 8.290 nan 0.000 0.533 73 E N -0.294 119.910 120.200 0.007 0.000 2.481 73 E HA 0.080 4.430 4.350 0.000 0.000 0.195 73 E C 1.359 178.154 176.600 0.325 0.000 1.047 73 E CA 0.025 56.495 56.400 0.116 0.000 0.867 73 E CB -0.140 29.599 29.700 0.064 0.000 0.858 73 E HN 0.322 nan 8.360 nan 0.000 0.513 74 F N 2.180 122.156 119.950 0.043 0.000 2.262 74 F HA 0.297 4.824 4.527 0.000 0.000 0.292 74 F C 1.428 177.278 175.800 0.082 0.000 1.081 74 F CA -0.482 57.554 58.000 0.061 0.000 1.355 74 F CB -0.621 38.413 39.000 0.057 0.000 1.069 74 F HN -0.070 nan 8.300 nan 0.000 0.506 75 A N 2.981 125.961 122.820 0.268 0.000 2.309 75 A HA 0.428 4.748 4.320 0.000 0.000 0.290 75 A C -2.224 175.419 177.584 0.098 0.000 1.206 75 A CA -1.305 50.816 52.037 0.141 0.000 0.850 75 A CB -0.627 18.434 19.000 0.102 0.000 1.118 75 A HN -0.097 nan 8.150 nan 0.000 0.523 76 P HA 0.091 nan 4.420 nan 0.000 0.271 76 P C 0.671 177.991 177.300 0.032 0.000 1.226 76 P CA 0.158 63.273 63.100 0.026 0.000 0.765 76 P CB 0.981 32.509 31.700 -0.288 0.000 0.835 77 T N 2.718 117.358 114.554 0.143 0.000 2.701 77 T HA -0.026 4.324 4.350 0.000 0.000 0.263 77 T C 1.117 175.854 174.700 0.063 0.000 1.040 77 T CA 1.115 63.270 62.100 0.091 0.000 1.147 77 T CB -0.196 68.740 68.868 0.113 0.000 0.865 77 T HN 0.295 nan 8.240 nan 0.000 0.426 78 L N -0.236 121.071 121.223 0.141 0.000 2.183 78 L HA 0.457 4.797 4.340 0.000 0.000 0.253 78 L C -0.434 176.427 176.870 -0.014 0.000 1.048 78 L CA -1.031 53.859 54.840 0.083 0.000 0.890 78 L CB 1.795 43.933 42.059 0.132 0.000 1.476 78 L HN -0.008 nan 8.230 nan 0.000 0.455 79 N N 0.566 119.246 118.700 -0.034 0.000 2.462 79 N HA 0.285 5.025 4.740 0.000 0.000 0.242 79 N C -1.061 174.435 175.510 -0.022 0.000 1.010 79 N CA -0.034 52.924 53.050 -0.154 0.000 0.939 79 N CB 0.513 38.935 38.487 -0.107 0.000 1.127 79 N HN 0.385 nan 8.380 nan 0.000 0.509 80 F N 1.804 121.731 119.950 -0.038 0.000 3.168 80 F HA 0.592 5.119 4.527 -0.000 0.000 0.237 80 F C 0.349 176.132 175.800 -0.029 0.000 1.560 80 F CA -1.189 56.794 58.000 -0.028 0.000 0.948 80 F CB 0.378 39.365 39.000 -0.022 0.000 1.885 80 F HN 0.007 nan 8.300 nan 0.000 0.360 81 R N 0.420 121.113 120.500 0.322 0.000 2.246 81 R HA 0.619 4.959 4.340 0.000 0.000 0.332 81 R C -0.512 175.869 176.300 0.135 0.000 0.974 81 R CA 0.038 56.224 56.100 0.143 0.000 0.837 81 R CB 0.764 31.146 30.300 0.137 0.000 1.145 81 R HN 1.036 nan 8.270 nan 0.000 0.467 82 G N 1.877 110.658 108.800 -0.032 0.000 2.474 82 G HA2 0.030 3.990 3.960 0.000 0.000 0.234 82 G HA3 0.030 3.990 3.960 0.000 0.000 0.234 82 G C -1.629 173.243 174.900 -0.047 0.000 1.204 82 G CA -0.810 44.274 45.100 -0.027 0.000 0.939 82 G HN 0.748 nan 8.290 nan 0.000 0.491 83 H N -0.770 118.251 119.070 -0.082 0.000 2.652 83 H HA 0.848 5.404 4.556 -0.000 0.000 0.298 83 H C -0.141 175.129 175.328 -0.096 0.000 1.076 83 H CA -0.075 55.929 56.048 -0.072 0.000 1.360 83 H CB 1.258 30.989 29.762 -0.053 0.000 1.421 83 H HN 0.926 nan 8.280 nan 0.000 0.464 84 A N 3.732 126.515 122.820 -0.062 0.000 2.612 84 A HA 0.466 4.786 4.320 0.000 0.000 0.293 84 A C -0.997 176.566 177.584 -0.035 0.000 1.075 84 A CA -1.346 50.636 52.037 -0.092 0.000 0.680 84 A CB 1.166 20.070 19.000 -0.160 0.000 1.279 84 A HN 0.876 nan 8.150 nan 0.000 0.411 85 K N 0.347 120.728 120.400 -0.031 0.000 2.270 85 K HA 0.333 4.653 4.320 0.000 0.000 0.276 85 K C -0.274 176.311 176.600 -0.025 0.000 1.023 85 K CA -0.049 56.227 56.287 -0.018 0.000 0.955 85 K CB 0.210 32.702 32.500 -0.014 0.000 0.975 85 K HN 0.694 nan 8.250 nan 0.000 0.471 86 N N 2.094 120.784 118.700 -0.017 0.000 2.406 86 N HA -0.044 4.696 4.740 0.000 0.000 0.265 86 N C -0.740 174.761 175.510 -0.016 0.000 1.203 86 N CA -0.617 52.423 53.050 -0.017 0.000 0.945 86 N CB 0.457 38.937 38.487 -0.011 0.000 1.165 86 N HN 0.608 nan 8.380 nan 0.000 0.485 87 D N 1.537 121.925 120.400 -0.019 0.000 2.414 87 D HA -0.028 4.612 4.640 0.000 0.000 0.242 87 D C -0.625 175.668 176.300 -0.012 0.000 1.129 87 D CA -0.287 53.703 54.000 -0.017 0.000 0.885 87 D CB 0.470 41.257 40.800 -0.021 0.000 1.198 87 D HN 0.405 nan 8.370 nan 0.000 0.437 88 N N 1.474 120.168 118.700 -0.010 0.000 2.416 88 N HA 0.053 4.793 4.740 0.000 0.000 0.265 88 N C -0.441 175.065 175.510 -0.007 0.000 1.195 88 N CA -0.023 53.022 53.050 -0.007 0.000 0.943 88 N CB 0.553 39.037 38.487 -0.006 0.000 1.115 88 N HN 0.216 nan 8.380 nan 0.000 0.481 89 K N 1.111 121.507 120.400 -0.006 0.000 2.379 89 K HA 0.114 4.434 4.320 0.000 0.000 0.284 89 K C 0.528 177.125 176.600 -0.004 0.000 1.044 89 K CA -0.110 56.173 56.287 -0.005 0.000 0.974 89 K CB 0.995 33.492 32.500 -0.005 0.000 0.962 89 K HN 0.411 nan 8.250 nan 0.000 0.474 90 S N 1.958 117.656 115.700 -0.004 0.000 2.389 90 S HA 0.246 4.716 4.470 0.000 0.000 0.230 90 S C -0.072 174.527 174.600 -0.002 0.000 1.197 90 S CA -0.377 57.821 58.200 -0.003 0.000 1.092 90 S CB 0.435 63.634 63.200 -0.003 0.000 1.050 90 S HN 0.541 nan 8.310 nan 0.000 0.466 91 R N 1.442 121.941 120.500 -0.002 0.000 2.357 91 R HA 0.396 4.736 4.340 0.000 0.000 0.296 91 R C 0.219 176.519 176.300 -0.001 0.000 1.052 91 R CA -0.243 55.856 56.100 -0.001 0.000 0.988 91 R CB 0.506 30.805 30.300 -0.001 0.000 1.025 91 R HN 0.557 nan 8.270 nan 0.000 0.469 92 R N 0.000 120.500 120.500 -0.001 0.000 2.786 92 R HA 0.000 4.340 4.340 0.000 0.000 0.208 92 R CA 0.000 56.100 56.100 -0.001 0.000 0.921 92 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 92 R HN 0.000 nan 8.270 nan 0.000 0.535