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 2xsy_1_O DATA FIRST_RESID 2 DATA SEQUENCE PITKEEKQKV IQEFARFPGD TGSTEVQVAL LTLRINRLSE HLKVHKKDHH DATA SEQUENCE SHRGLLMMVG QRRRLLRYLQ REDPERYRAL IEKLGIRG 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.281 177.300 -0.032 0.000 1.155 2 P CA 0.000 63.073 63.100 -0.045 0.000 0.800 2 P CB 0.000 31.673 31.700 -0.044 0.000 0.726 3 I N 0.567 121.119 120.570 -0.031 0.000 2.668 3 I HA 0.362 4.532 4.170 -0.000 0.000 0.285 3 I C 0.684 176.789 176.117 -0.020 0.000 1.168 3 I CA 0.102 61.387 61.300 -0.024 0.000 1.424 3 I CB 0.568 38.551 38.000 -0.028 0.000 1.377 3 I HN 0.492 nan 8.210 nan 0.000 0.560 4 T N 2.599 117.144 114.554 -0.014 0.000 2.847 4 T HA 0.343 4.693 4.350 -0.000 0.000 0.279 4 T C 0.859 175.554 174.700 -0.009 0.000 0.984 4 T CA -0.574 61.519 62.100 -0.011 0.000 0.988 4 T CB 1.719 70.583 68.868 -0.008 0.000 1.040 4 T HN 0.768 nan 8.240 nan 0.000 0.528 5 K N 0.564 120.959 120.400 -0.007 0.000 2.032 5 K HA -0.129 4.191 4.320 -0.000 0.000 0.209 5 K C 2.419 179.018 176.600 -0.001 0.000 1.048 5 K CA 2.098 58.382 56.287 -0.005 0.000 0.927 5 K CB -0.132 32.365 32.500 -0.004 0.000 0.712 5 K HN 0.740 nan 8.250 nan 0.000 0.441 6 E N 0.662 120.863 120.200 0.001 0.000 2.017 6 E HA -0.232 4.118 4.350 -0.000 0.000 0.193 6 E C 2.156 178.760 176.600 0.007 0.000 0.997 6 E CA 1.050 57.452 56.400 0.004 0.000 0.804 6 E CB -0.114 29.589 29.700 0.004 0.000 0.757 6 E HN 0.330 nan 8.360 nan 0.000 0.448 7 E N 1.318 121.521 120.200 0.006 0.000 2.130 7 E HA -0.267 4.083 4.350 -0.000 0.000 0.196 7 E C 2.087 178.693 176.600 0.011 0.000 0.998 7 E CA 1.245 57.651 56.400 0.009 0.000 0.806 7 E CB 0.048 29.750 29.700 0.004 0.000 0.738 7 E HN 0.053 nan 8.360 nan 0.000 0.459 8 K N -0.347 120.055 120.400 0.003 0.000 2.103 8 K HA -0.157 4.163 4.320 -0.000 0.000 0.204 8 K C 2.224 178.831 176.600 0.011 0.000 1.052 8 K CA 1.030 57.317 56.287 -0.000 0.000 0.945 8 K CB 0.178 32.672 32.500 -0.010 0.000 0.722 8 K HN 0.031 nan 8.250 nan 0.000 0.443 9 Q N 1.263 121.071 119.800 0.013 0.000 1.990 9 Q HA -0.190 4.150 4.340 -0.000 0.000 0.200 9 Q C 1.931 177.950 176.000 0.032 0.000 0.980 9 Q CA 1.915 57.729 55.803 0.018 0.000 0.832 9 Q CB -0.547 28.198 28.738 0.013 0.000 0.897 9 Q HN 0.308 nan 8.270 nan 0.000 0.427 10 K N 0.773 121.192 120.400 0.032 0.000 2.163 10 K HA -0.180 4.140 4.320 -0.000 0.000 0.210 10 K C 1.758 178.405 176.600 0.079 0.000 1.048 10 K CA 1.982 58.294 56.287 0.041 0.000 0.928 10 K CB -0.748 31.773 32.500 0.036 0.000 0.716 10 K HN 0.046 nan 8.250 nan 0.000 0.459 11 V N 1.088 121.059 119.914 0.094 0.000 2.221 11 V HA -0.202 3.918 4.120 -0.000 0.000 0.240 11 V C 2.443 178.652 176.094 0.193 0.000 1.041 11 V CA 2.074 64.478 62.300 0.174 0.000 0.991 11 V CB -0.526 31.342 31.823 0.074 0.000 0.634 11 V HN 0.343 nan 8.190 nan 0.000 0.450 12 I N -0.126 120.497 120.570 0.087 0.000 2.145 12 I HA -0.333 3.836 4.170 -0.000 0.000 0.244 12 I C 1.683 177.844 176.117 0.074 0.000 1.075 12 I CA 1.602 62.940 61.300 0.063 0.000 1.332 12 I CB -0.399 37.610 38.000 0.016 0.000 1.033 12 I HN 0.404 nan 8.210 nan 0.000 0.410 13 Q N 0.541 120.375 119.800 0.057 0.000 3.047 13 Q HA -0.012 4.328 4.340 -0.000 0.000 0.273 13 Q C 0.324 176.345 176.000 0.035 0.000 1.243 13 Q CA 0.279 56.104 55.803 0.036 0.000 0.929 13 Q CB 0.232 28.985 28.738 0.025 0.000 1.721 13 Q HN 0.380 nan 8.270 nan 0.000 0.471 14 E N -1.426 118.804 120.200 0.051 0.000 3.040 14 E HA 0.021 4.371 4.350 -0.000 0.000 0.286 14 E C -0.131 176.448 176.600 -0.036 0.000 1.136 14 E CA -0.087 56.298 56.400 -0.025 0.000 2.027 14 E CB -0.603 29.076 29.700 -0.035 0.000 2.092 14 E HN 0.241 nan 8.360 nan 0.000 1.029 15 F N 2.601 122.531 119.950 -0.033 0.000 2.583 15 F HA 0.267 4.794 4.527 -0.000 0.000 0.297 15 F C 1.160 176.927 175.800 -0.055 0.000 1.131 15 F CA 0.754 58.731 58.000 -0.038 0.000 1.467 15 F CB -0.609 38.368 39.000 -0.038 0.000 1.097 15 F HN 0.092 nan 8.300 nan 0.000 0.586 16 A N 0.652 123.523 122.820 0.086 0.000 2.555 16 A HA 0.052 4.372 4.320 -0.000 0.000 0.233 16 A C 1.487 179.044 177.584 -0.046 0.000 1.060 16 A CA -0.290 51.729 52.037 -0.030 0.000 0.759 16 A CB 0.383 19.343 19.000 -0.065 0.000 0.995 16 A HN 0.182 nan 8.150 nan 0.000 0.506 17 R N 0.267 120.691 120.500 -0.127 0.000 2.276 17 R HA 0.148 4.488 4.340 -0.000 0.000 0.196 17 R C -0.593 175.746 176.300 0.066 0.000 0.961 17 R CA 0.586 56.661 56.100 -0.041 0.000 1.024 17 R CB -0.692 29.589 30.300 -0.033 0.000 0.940 17 R HN 0.888 nan 8.270 nan 0.000 0.480 18 F N -2.367 117.601 119.950 0.030 0.000 2.656 18 F HA 0.413 4.940 4.527 -0.000 0.000 0.326 18 F C -3.223 172.589 175.800 0.021 0.000 1.109 18 F CA -3.705 54.308 58.000 0.022 0.000 1.086 18 F CB 0.433 39.445 39.000 0.020 0.000 1.324 18 F HN -0.249 nan 8.300 nan 0.000 0.511 19 P HA 0.290 nan 4.420 nan 0.000 0.255 19 P C 0.706 178.161 177.300 0.260 0.000 1.151 19 P CA 2.310 65.525 63.100 0.191 0.000 0.767 19 P CB 0.172 31.963 31.700 0.152 0.000 0.736 20 G N 2.190 111.061 108.800 0.118 0.000 2.215 20 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.198 20 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.198 20 G C -0.381 174.537 174.900 0.030 0.000 1.047 20 G CA -0.485 44.690 45.100 0.124 0.000 0.747 20 G HN 0.597 nan 8.290 nan 0.000 0.495 21 D N 0.859 121.134 120.400 -0.207 0.000 2.473 21 D HA 0.524 5.164 4.640 -0.000 0.000 0.226 21 D C 1.720 177.915 176.300 -0.174 0.000 1.089 21 D CA 0.278 54.042 54.000 -0.394 0.000 0.883 21 D CB 0.504 40.891 40.800 -0.689 0.000 1.029 21 D HN 0.206 nan 8.370 nan 0.000 0.517 22 T N -0.453 114.045 114.554 -0.094 0.000 3.057 22 T HA 0.238 4.588 4.350 -0.000 0.000 0.254 22 T C 1.335 175.998 174.700 -0.062 0.000 1.094 22 T CA 0.238 62.302 62.100 -0.060 0.000 1.088 22 T CB 0.556 69.407 68.868 -0.028 0.000 0.934 22 T HN 0.231 nan 8.240 nan 0.000 0.497 23 G N 1.578 110.338 108.800 -0.067 0.000 3.348 23 G HA2 0.388 4.348 3.960 -0.000 0.000 0.180 23 G HA3 0.388 4.348 3.960 -0.000 0.000 0.180 23 G C 0.077 174.935 174.900 -0.070 0.000 1.915 23 G CA 0.297 45.363 45.100 -0.056 0.000 0.937 23 G HN 1.077 nan 8.290 nan 0.000 0.564 24 S N -1.953 113.713 115.700 -0.058 0.000 3.344 24 S HA -0.193 4.276 4.470 -0.000 0.000 0.857 24 S C 1.250 175.835 174.600 -0.025 0.000 1.135 24 S CA 1.105 59.279 58.200 -0.043 0.000 1.051 24 S CB -1.252 61.892 63.200 -0.093 0.000 0.755 24 S HN 1.087 nan 8.310 nan 0.000 0.268 25 T N 5.612 120.176 114.554 0.017 0.000 2.450 25 T HA -0.236 4.114 4.350 -0.000 0.000 0.250 25 T C 1.654 176.362 174.700 0.013 0.000 1.264 25 T CA 1.836 63.958 62.100 0.036 0.000 1.191 25 T CB -0.875 68.079 68.868 0.144 0.000 0.862 25 T HN 0.852 nan 8.240 nan 0.000 0.411 26 E N 0.418 120.640 120.200 0.036 0.000 2.164 26 E HA -0.243 4.107 4.350 -0.000 0.000 0.233 26 E C 2.303 178.883 176.600 -0.034 0.000 1.073 26 E CA 1.900 58.320 56.400 0.033 0.000 0.941 26 E CB -1.060 28.683 29.700 0.071 0.000 0.820 26 E HN 0.304 nan 8.360 nan 0.000 0.486 27 V N 1.436 121.331 119.914 -0.033 0.000 2.215 27 V HA -0.349 3.771 4.120 -0.000 0.000 0.249 27 V C 2.594 178.611 176.094 -0.130 0.000 1.054 27 V CA 2.491 64.745 62.300 -0.076 0.000 1.012 27 V CB -0.760 31.026 31.823 -0.062 0.000 0.639 27 V HN 0.357 nan 8.190 nan 0.000 0.448 28 Q N -0.830 118.915 119.800 -0.091 0.000 2.224 28 Q HA -0.255 4.085 4.340 -0.000 0.000 0.213 28 Q C 2.150 178.084 176.000 -0.110 0.000 0.998 28 Q CA 2.252 58.002 55.803 -0.089 0.000 0.895 28 Q CB -0.418 28.281 28.738 -0.066 0.000 0.926 28 Q HN 0.647 nan 8.270 nan 0.000 0.417 29 V N 0.216 120.058 119.914 -0.121 0.000 2.379 29 V HA -0.224 3.896 4.120 -0.000 0.000 0.245 29 V C 2.222 178.183 176.094 -0.222 0.000 1.044 29 V CA 1.587 63.807 62.300 -0.133 0.000 1.036 29 V CB -0.991 30.772 31.823 -0.100 0.000 0.664 29 V HN 0.391 nan 8.190 nan 0.000 0.453 30 A N 0.268 122.865 122.820 -0.371 0.000 1.858 30 A HA -0.136 4.184 4.320 -0.000 0.000 0.216 30 A C 2.215 179.603 177.584 -0.327 0.000 1.190 30 A CA 1.605 53.290 52.037 -0.586 0.000 0.617 30 A CB -0.585 17.733 19.000 -1.138 0.000 0.827 30 A HN 0.370 nan 8.150 nan 0.000 0.443 31 L N -0.318 120.762 121.223 -0.238 0.000 1.990 31 L HA -0.215 4.125 4.340 -0.000 0.000 0.213 31 L C 2.686 179.486 176.870 -0.116 0.000 1.072 31 L CA 1.757 56.509 54.840 -0.146 0.000 0.755 31 L CB -1.477 40.517 42.059 -0.109 0.000 0.889 31 L HN 0.426 nan 8.230 nan 0.000 0.432 32 L N -0.589 120.568 121.223 -0.110 0.000 1.978 32 L HA -0.301 4.039 4.340 -0.000 0.000 0.218 32 L C 2.542 179.361 176.870 -0.086 0.000 1.075 32 L CA 2.137 56.926 54.840 -0.085 0.000 0.767 32 L CB -1.126 40.889 42.059 -0.074 0.000 0.890 32 L HN 0.322 nan 8.230 nan 0.000 0.434 33 T N 0.231 114.720 114.554 -0.110 0.000 2.737 33 T HA -0.220 4.130 4.350 -0.000 0.000 0.269 33 T C 1.741 176.393 174.700 -0.080 0.000 1.040 33 T CA 1.411 63.454 62.100 -0.097 0.000 1.142 33 T CB -0.315 68.477 68.868 -0.127 0.000 0.861 33 T HN 0.106 nan 8.240 nan 0.000 0.456 34 L N 1.690 122.857 121.223 -0.093 0.000 1.961 34 L HA -0.037 4.303 4.340 -0.000 0.000 0.210 34 L C 2.455 179.298 176.870 -0.046 0.000 1.072 34 L CA 1.716 56.517 54.840 -0.064 0.000 0.749 34 L CB -0.814 41.205 42.059 -0.066 0.000 0.889 34 L HN 0.094 nan 8.230 nan 0.000 0.432 35 R N -0.462 120.008 120.500 -0.051 0.000 2.113 35 R HA -0.226 4.114 4.340 -0.000 0.000 0.244 35 R C 2.269 178.552 176.300 -0.028 0.000 1.142 35 R CA 2.148 58.225 56.100 -0.038 0.000 0.953 35 R CB -0.759 29.516 30.300 -0.041 0.000 0.860 35 R HN 0.440 nan 8.270 nan 0.000 0.438 36 I N 1.143 121.693 120.570 -0.033 0.000 2.090 36 I HA -0.322 3.848 4.170 -0.000 0.000 0.236 36 I C 1.821 177.931 176.117 -0.011 0.000 1.064 36 I CA 1.696 62.981 61.300 -0.025 0.000 1.324 36 I CB -0.596 37.384 38.000 -0.033 0.000 1.044 36 I HN 0.284 nan 8.210 nan 0.000 0.399 37 N N 0.347 119.039 118.700 -0.013 0.000 2.089 37 N HA -0.268 4.472 4.740 -0.000 0.000 0.198 37 N C 1.952 177.469 175.510 0.012 0.000 1.017 37 N CA 1.371 54.420 53.050 -0.001 0.000 0.880 37 N CB -0.200 38.284 38.487 -0.005 0.000 1.042 37 N HN 0.286 nan 8.380 nan 0.000 0.446 38 R N 1.059 121.563 120.500 0.006 0.000 2.070 38 R HA -0.051 4.289 4.340 -0.000 0.000 0.232 38 R C 2.389 178.715 176.300 0.043 0.000 1.138 38 R CA 0.707 56.816 56.100 0.014 0.000 0.936 38 R CB -1.273 29.023 30.300 -0.007 0.000 0.839 38 R HN 0.349 nan 8.270 nan 0.000 0.429 39 L N 0.818 122.065 121.223 0.040 0.000 1.978 39 L HA -0.286 4.054 4.340 -0.000 0.000 0.218 39 L C 2.560 179.490 176.870 0.101 0.000 1.075 39 L CA 2.038 56.930 54.840 0.087 0.000 0.767 39 L CB -0.601 41.487 42.059 0.049 0.000 0.890 39 L HN 0.264 nan 8.230 nan 0.000 0.434 40 S N -0.694 115.037 115.700 0.051 0.000 2.389 40 S HA -0.303 4.167 4.470 -0.000 0.000 0.231 40 S C 1.747 176.380 174.600 0.054 0.000 1.052 40 S CA 2.190 60.415 58.200 0.042 0.000 1.053 40 S CB -0.162 63.053 63.200 0.024 0.000 0.886 40 S HN 0.466 nan 8.310 nan 0.000 0.456 41 E N -0.274 119.965 120.200 0.066 0.000 2.076 41 E HA -0.021 4.329 4.350 -0.000 0.000 0.190 41 E C 1.838 178.500 176.600 0.103 0.000 0.979 41 E CA 1.247 57.690 56.400 0.071 0.000 0.807 41 E CB -0.469 29.269 29.700 0.064 0.000 0.761 41 E HN 0.801 nan 8.360 nan 0.000 0.454 42 H N 0.223 119.299 119.070 0.011 0.000 2.352 42 H HA -0.073 4.483 4.556 -0.000 0.000 0.299 42 H C 1.718 177.072 175.328 0.044 0.000 1.097 42 H CA 1.835 57.871 56.048 -0.021 0.000 1.311 42 H CB -0.312 29.397 29.762 -0.088 0.000 1.377 42 H HN 0.150 nan 8.280 nan 0.000 0.504 43 L N 0.012 121.153 121.223 -0.137 0.000 2.093 43 L HA -0.090 4.250 4.340 -0.000 0.000 0.208 43 L C 2.404 179.262 176.870 -0.021 0.000 1.085 43 L CA 1.228 55.996 54.840 -0.119 0.000 0.755 43 L CB -0.353 41.718 42.059 0.020 0.000 0.904 43 L HN 0.212 nan 8.230 nan 0.000 0.435 44 K N -0.430 119.982 120.400 0.020 0.000 2.574 44 K HA -0.058 4.262 4.320 -0.000 0.000 0.193 44 K C 1.319 177.942 176.600 0.038 0.000 1.035 44 K CA 0.353 56.659 56.287 0.033 0.000 0.982 44 K CB 0.234 32.757 32.500 0.038 0.000 0.795 44 K HN 0.195 nan 8.250 nan 0.000 0.491 45 V N -1.048 118.902 119.914 0.059 0.000 3.240 45 V HA -0.008 4.112 4.120 -0.000 0.000 0.218 45 V C 0.040 176.160 176.094 0.042 0.000 1.190 45 V CA 0.182 62.538 62.300 0.093 0.000 1.280 45 V CB -0.119 31.839 31.823 0.225 0.000 1.244 45 V HN 0.113 nan 8.190 nan 0.000 0.512 46 H N 1.853 120.843 119.070 -0.134 0.000 3.109 46 H HA 0.280 4.836 4.556 -0.000 0.000 0.266 46 H C 0.672 175.896 175.328 -0.172 0.000 1.334 46 H CA -0.038 55.921 56.048 -0.149 0.000 1.456 46 H CB -0.085 29.557 29.762 -0.200 0.000 1.587 46 H HN 0.325 nan 8.280 nan 0.000 0.500 47 K N 1.564 121.951 120.400 -0.021 0.000 2.444 47 K HA 0.040 4.360 4.320 -0.000 0.000 0.193 47 K C 0.960 177.522 176.600 -0.062 0.000 1.024 47 K CA 0.228 56.502 56.287 -0.021 0.000 1.077 47 K CB 0.514 33.011 32.500 -0.004 0.000 0.833 47 K HN 0.121 nan 8.250 nan 0.000 0.517 48 K N 0.705 121.028 120.400 -0.129 0.000 2.367 48 K HA 0.011 4.331 4.320 -0.000 0.000 0.194 48 K C 0.359 176.708 176.600 -0.418 0.000 1.027 48 K CA 0.375 56.478 56.287 -0.307 0.000 1.075 48 K CB 0.285 32.679 32.500 -0.177 0.000 0.845 48 K HN 0.027 nan 8.250 nan 0.000 0.529 49 D N 1.489 121.785 120.400 -0.173 0.000 3.032 49 D HA -0.046 4.594 4.640 -0.000 0.000 0.241 49 D C 0.695 177.027 176.300 0.054 0.000 1.196 49 D CA 0.053 54.035 54.000 -0.031 0.000 0.927 49 D CB -0.009 40.812 40.800 0.034 0.000 1.129 49 D HN 0.114 nan 8.370 nan 0.000 0.458 50 H N 0.052 119.196 119.070 0.123 0.000 2.390 50 H HA -0.148 4.408 4.556 -0.000 0.000 0.298 50 H C 1.368 176.748 175.328 0.087 0.000 1.106 50 H CA 1.177 57.241 56.048 0.028 0.000 1.297 50 H CB -0.338 29.387 29.762 -0.062 0.000 1.375 50 H HN 0.524 nan 8.280 nan 0.000 0.509 51 H N 0.294 119.449 119.070 0.141 0.000 2.289 51 H HA -0.122 4.434 4.556 -0.000 0.000 0.294 51 H C 2.477 177.877 175.328 0.120 0.000 1.095 51 H CA 2.172 58.287 56.048 0.112 0.000 1.256 51 H CB -0.087 29.715 29.762 0.067 0.000 1.359 51 H HN 0.181 nan 8.280 nan 0.000 0.487 52 S N -0.808 115.043 115.700 0.251 0.000 2.406 52 S HA -0.171 4.298 4.470 -0.000 0.000 0.228 52 S C 1.982 176.680 174.600 0.164 0.000 1.020 52 S CA 0.671 58.982 58.200 0.185 0.000 0.965 52 S CB -0.256 63.070 63.200 0.211 0.000 0.798 52 S HN 0.563 nan 8.310 nan 0.000 0.488 53 H N 2.215 121.339 119.070 0.090 0.000 2.400 53 H HA -0.161 4.395 4.556 -0.000 0.000 0.295 53 H C 2.354 177.705 175.328 0.038 0.000 1.118 53 H CA 1.878 57.963 56.048 0.062 0.000 1.256 53 H CB -0.150 29.659 29.762 0.079 0.000 1.365 53 H HN 0.290 nan 8.280 nan 0.000 0.502 54 R N 0.250 120.831 120.500 0.135 0.000 2.096 54 R HA -0.089 4.251 4.340 -0.000 0.000 0.235 54 R C 2.541 178.838 176.300 -0.005 0.000 1.127 54 R CA 1.215 57.349 56.100 0.056 0.000 0.968 54 R CB -0.467 29.861 30.300 0.048 0.000 0.861 54 R HN 0.398 nan 8.270 nan 0.000 0.440 55 G N 1.747 110.553 108.800 0.010 0.000 2.414 55 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.215 55 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.215 55 G C 1.345 176.220 174.900 -0.041 0.000 1.188 55 G CA 0.596 45.693 45.100 -0.005 0.000 0.783 55 G HN 0.302 nan 8.290 nan 0.000 0.537 56 L N 0.698 121.882 121.223 -0.065 0.000 2.030 56 L HA -0.188 4.152 4.340 -0.000 0.000 0.222 56 L C 2.691 179.482 176.870 -0.132 0.000 1.082 56 L CA 1.643 56.414 54.840 -0.114 0.000 0.785 56 L CB -0.722 41.217 42.059 -0.199 0.000 0.895 56 L HN 0.152 nan 8.230 nan 0.000 0.439 57 L N -1.452 119.670 121.223 -0.169 0.000 1.970 57 L HA -0.281 4.059 4.340 -0.000 0.000 0.212 57 L C 2.663 179.494 176.870 -0.065 0.000 1.071 57 L CA 2.468 57.238 54.840 -0.117 0.000 0.751 57 L CB -0.933 41.069 42.059 -0.095 0.000 0.889 57 L HN 0.409 nan 8.230 nan 0.000 0.432 58 M N -1.207 118.364 119.600 -0.048 0.000 2.143 58 M HA -0.325 4.155 4.480 -0.000 0.000 0.258 58 M C 2.345 178.625 176.300 -0.033 0.000 1.071 58 M CA 1.890 57.172 55.300 -0.031 0.000 1.088 58 M CB -0.352 32.235 32.600 -0.022 0.000 1.360 58 M HN 0.257 nan 8.290 nan 0.000 0.404 59 M N 0.003 119.579 119.600 -0.040 0.000 2.066 59 M HA -0.196 4.284 4.480 -0.000 0.000 0.259 59 M C 1.988 178.264 176.300 -0.040 0.000 1.074 59 M CA 1.760 57.037 55.300 -0.039 0.000 1.114 59 M CB -0.149 32.425 32.600 -0.043 0.000 1.306 59 M HN 0.054 nan 8.290 nan 0.000 0.411 60 V N 0.255 120.141 119.914 -0.046 0.000 2.332 60 V HA -0.227 3.893 4.120 -0.000 0.000 0.248 60 V C 2.483 178.562 176.094 -0.026 0.000 1.055 60 V CA 2.009 64.286 62.300 -0.038 0.000 1.038 60 V CB -2.163 29.632 31.823 -0.046 0.000 0.651 60 V HN 0.754 nan 8.190 nan 0.000 0.450 61 G N -0.230 108.555 108.800 -0.025 0.000 2.511 61 G HA2 -0.404 3.556 3.960 -0.000 0.000 0.216 61 G HA3 -0.404 3.556 3.960 -0.000 0.000 0.216 61 G C 1.515 176.409 174.900 -0.009 0.000 1.218 61 G CA 1.200 46.292 45.100 -0.014 0.000 0.788 61 G HN 0.555 nan 8.290 nan 0.000 0.560 62 Q N 0.246 120.036 119.800 -0.016 0.000 2.234 62 Q HA -0.102 4.238 4.340 -0.000 0.000 0.206 62 Q C 2.399 178.391 176.000 -0.014 0.000 0.980 62 Q CA 1.881 57.674 55.803 -0.017 0.000 0.869 62 Q CB -0.261 28.462 28.738 -0.025 0.000 0.912 62 Q HN 0.584 nan 8.270 nan 0.000 0.436 63 R N -0.124 120.366 120.500 -0.016 0.000 2.062 63 R HA -0.121 4.219 4.340 -0.000 0.000 0.231 63 R C 2.431 178.739 176.300 0.015 0.000 1.136 63 R CA 1.357 57.450 56.100 -0.012 0.000 0.948 63 R CB -0.305 29.983 30.300 -0.021 0.000 0.845 63 R HN 0.269 nan 8.270 nan 0.000 0.430 64 R N 0.286 120.796 120.500 0.018 0.000 2.133 64 R HA -0.263 4.077 4.340 -0.000 0.000 0.245 64 R C 2.132 178.466 176.300 0.057 0.000 1.137 64 R CA 2.373 58.497 56.100 0.041 0.000 0.947 64 R CB -0.173 30.145 30.300 0.029 0.000 0.865 64 R HN 0.152 nan 8.270 nan 0.000 0.437 65 R N 0.272 120.796 120.500 0.039 0.000 2.097 65 R HA -0.156 4.184 4.340 -0.000 0.000 0.236 65 R C 2.274 178.625 176.300 0.085 0.000 1.135 65 R CA 1.501 57.631 56.100 0.050 0.000 0.934 65 R CB -1.083 29.228 30.300 0.018 0.000 0.846 65 R HN 0.165 nan 8.270 nan 0.000 0.431 66 L N 0.436 121.694 121.223 0.058 0.000 1.978 66 L HA -0.224 4.116 4.340 -0.000 0.000 0.218 66 L C 2.285 179.265 176.870 0.184 0.000 1.075 66 L CA 1.740 56.634 54.840 0.089 0.000 0.767 66 L CB -1.085 40.994 42.059 0.032 0.000 0.890 66 L HN 0.191 nan 8.230 nan 0.000 0.434 67 L N -1.141 120.172 121.223 0.150 0.000 1.971 67 L HA -0.293 4.047 4.340 -0.000 0.000 0.215 67 L C 2.787 179.820 176.870 0.272 0.000 1.072 67 L CA 1.782 56.755 54.840 0.222 0.000 0.758 67 L CB -0.631 41.546 42.059 0.197 0.000 0.889 67 L HN 0.376 nan 8.230 nan 0.000 0.433 68 R N -0.621 119.989 120.500 0.182 0.000 2.103 68 R HA -0.278 4.062 4.340 -0.000 0.000 0.242 68 R C 2.452 178.814 176.300 0.104 0.000 1.142 68 R CA 2.257 58.419 56.100 0.103 0.000 0.960 68 R CB -0.576 29.770 30.300 0.076 0.000 0.858 68 R HN 0.346 nan 8.270 nan 0.000 0.439 69 Y N 0.947 121.265 120.300 0.031 0.000 2.114 69 Y HA -0.254 4.296 4.550 -0.000 0.000 0.284 69 Y C 2.043 177.959 175.900 0.026 0.000 1.143 69 Y CA 1.700 59.812 58.100 0.019 0.000 1.135 69 Y CB -0.605 37.870 38.460 0.024 0.000 0.980 69 Y HN 0.100 nan 8.280 nan 0.000 0.499 70 L N 1.118 122.381 121.223 0.067 0.000 1.990 70 L HA -0.314 4.025 4.340 -0.000 0.000 0.213 70 L C 2.728 179.561 176.870 -0.061 0.000 1.072 70 L CA 2.535 57.382 54.840 0.011 0.000 0.755 70 L CB -1.229 40.972 42.059 0.237 0.000 0.889 70 L HN 0.506 nan 8.230 nan 0.000 0.432 71 Q N -0.902 118.846 119.800 -0.087 0.000 2.242 71 Q HA -0.308 4.032 4.340 -0.000 0.000 0.211 71 Q C 2.332 178.178 176.000 -0.257 0.000 0.992 71 Q CA 2.197 57.769 55.803 -0.385 0.000 0.889 71 Q CB -0.146 28.184 28.738 -0.680 0.000 0.913 71 Q HN 0.484 nan 8.270 nan 0.000 0.422 72 R N -0.939 119.432 120.500 -0.215 0.000 2.223 72 R HA -0.027 4.313 4.340 -0.000 0.000 0.198 72 R C 1.483 177.655 176.300 -0.212 0.000 0.984 72 R CA 0.435 56.423 56.100 -0.187 0.000 1.018 72 R CB 0.371 30.577 30.300 -0.158 0.000 0.945 72 R HN 0.180 nan 8.270 nan 0.000 0.479 73 E N 0.727 120.750 120.200 -0.296 0.000 2.024 73 E HA -0.070 4.280 4.350 -0.000 0.000 0.190 73 E C -0.216 176.299 176.600 -0.142 0.000 0.974 73 E CA 1.124 57.355 56.400 -0.282 0.000 0.810 73 E CB 0.064 29.500 29.700 -0.440 0.000 0.775 73 E HN 0.192 nan 8.360 nan 0.000 0.453 74 D N -0.182 120.162 120.400 -0.093 0.000 2.381 74 D HA 0.106 4.746 4.640 -0.000 0.000 0.245 74 D C -2.318 173.991 176.300 0.015 0.000 1.297 74 D CA -1.676 52.307 54.000 -0.028 0.000 0.931 74 D CB 1.264 42.063 40.800 -0.002 0.000 1.334 74 D HN -0.175 nan 8.370 nan 0.000 0.535 75 P HA -0.114 nan 4.420 nan 0.000 0.240 75 P C 0.595 177.953 177.300 0.096 0.000 1.186 75 P CA 0.565 63.674 63.100 0.015 0.000 0.755 75 P CB 0.690 32.358 31.700 -0.052 0.000 0.870 76 E N 2.062 122.309 120.200 0.077 0.000 2.033 76 E HA -0.089 4.261 4.350 -0.000 0.000 0.194 76 E C 2.113 178.769 176.600 0.092 0.000 0.960 76 E CA 0.724 57.168 56.400 0.073 0.000 0.842 76 E CB -0.682 29.044 29.700 0.043 0.000 0.816 76 E HN 0.065 nan 8.360 nan 0.000 0.468 77 R N 0.173 120.720 120.500 0.079 0.000 2.397 77 R HA -0.170 4.170 4.340 -0.000 0.000 0.213 77 R C 1.920 178.279 176.300 0.098 0.000 1.102 77 R CA 1.175 57.319 56.100 0.073 0.000 1.040 77 R CB -0.784 29.555 30.300 0.066 0.000 0.844 77 R HN 0.338 nan 8.270 nan 0.000 0.478 78 Y N 2.109 122.417 120.300 0.013 0.000 2.138 78 Y HA -0.016 4.534 4.550 -0.000 0.000 0.286 78 Y C 2.335 178.248 175.900 0.022 0.000 1.115 78 Y CA 1.091 59.201 58.100 0.017 0.000 1.105 78 Y CB -0.086 38.376 38.460 0.003 0.000 1.004 78 Y HN -0.163 nan 8.280 nan 0.000 0.494 79 R N 0.696 121.296 120.500 0.167 0.000 2.140 79 R HA -0.287 4.053 4.340 -0.000 0.000 0.250 79 R C 2.349 178.624 176.300 -0.042 0.000 1.150 79 R CA 1.340 57.471 56.100 0.052 0.000 0.966 79 R CB -0.919 29.444 30.300 0.105 0.000 0.869 79 R HN 0.527 nan 8.270 nan 0.000 0.445 80 A N 1.617 124.430 122.820 -0.011 0.000 1.830 80 A HA -0.212 4.108 4.320 -0.000 0.000 0.214 80 A C 2.088 179.649 177.584 -0.038 0.000 1.218 80 A CA 1.438 53.466 52.037 -0.015 0.000 0.628 80 A CB -1.008 17.996 19.000 0.007 0.000 0.860 80 A HN 0.264 nan 8.150 nan 0.000 0.454 81 L N 0.033 121.238 121.223 -0.030 0.000 1.997 81 L HA -0.253 4.087 4.340 -0.000 0.000 0.227 81 L C 2.268 179.103 176.870 -0.059 0.000 1.087 81 L CA 2.652 57.490 54.840 -0.002 0.000 0.797 81 L CB -0.604 41.455 42.059 0.000 0.000 0.902 81 L HN 0.575 nan 8.230 nan 0.000 0.441 82 I N -0.604 119.832 120.570 -0.222 0.000 2.290 82 I HA -0.341 3.829 4.170 -0.000 0.000 0.253 82 I C 2.269 178.320 176.117 -0.110 0.000 1.112 82 I CA 2.478 63.636 61.300 -0.236 0.000 1.377 82 I CB -0.692 37.021 38.000 -0.478 0.000 1.060 82 I HN 0.745 nan 8.210 nan 0.000 0.428 83 E N 0.945 121.099 120.200 -0.077 0.000 2.075 83 E HA -0.111 4.238 4.350 -0.000 0.000 0.190 83 E C 1.476 178.076 176.600 0.001 0.000 0.969 83 E CA 0.170 56.550 56.400 -0.032 0.000 0.815 83 E CB 0.024 29.709 29.700 -0.025 0.000 0.776 83 E HN 0.470 nan 8.360 nan 0.000 0.457 84 K N 0.553 120.962 120.400 0.015 0.000 2.773 84 K HA 0.020 4.340 4.320 -0.000 0.000 0.222 84 K C 1.005 177.688 176.600 0.138 0.000 0.985 84 K CA 0.197 56.510 56.287 0.043 0.000 1.126 84 K CB 0.221 32.730 32.500 0.015 0.000 0.919 84 K HN 0.212 nan 8.250 nan 0.000 0.487 85 L N -1.820 119.458 121.223 0.092 0.000 3.712 85 L HA 0.118 4.458 4.340 -0.000 0.000 0.357 85 L C 0.008 176.897 176.870 0.032 0.000 1.071 85 L CA 0.075 54.974 54.840 0.098 0.000 1.346 85 L CB 1.041 43.139 42.059 0.064 0.000 1.923 85 L HN 0.367 nan 8.230 nan 0.000 0.621 86 G N 2.599 111.406 108.800 0.012 0.000 2.587 86 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.274 86 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.274 86 G C -0.435 174.459 174.900 -0.009 0.000 1.046 86 G CA 0.524 45.625 45.100 0.000 0.000 1.308 86 G HN 0.500 nan 8.290 nan 0.000 0.529 87 I N -3.362 117.196 120.570 -0.020 0.000 3.464 87 I HA 0.888 5.058 4.170 -0.000 0.000 0.317 87 I C 0.243 176.353 176.117 -0.012 0.000 1.229 87 I CA -1.688 59.601 61.300 -0.018 0.000 0.926 87 I CB 1.645 39.627 38.000 -0.029 0.000 1.341 87 I HN 0.336 nan 8.210 nan 0.000 0.479 88 R N 1.011 121.512 120.500 0.001 0.000 2.717 88 R HA -0.075 4.265 4.340 -0.000 0.000 0.298 88 R C -0.612 175.699 176.300 0.018 0.000 0.971 88 R CA 0.909 57.020 56.100 0.020 0.000 0.773 88 R CB -1.643 28.680 30.300 0.038 0.000 2.073 88 R HN 1.221 nan 8.270 nan 0.000 0.494 89 G N 0.000 108.809 108.800 0.016 0.000 5.446 89 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 89 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 89 G CA 0.000 45.108 45.100 0.014 0.000 0.502 89 G HN 0.000 nan 8.290 nan 0.000 0.925