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 3oto_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 0.000 177.279 177.300 -0.035 0.000 1.155 2 P CA 0.000 63.073 63.100 -0.046 0.000 0.800 2 P CB 0.000 31.668 31.700 -0.054 0.000 0.726 3 I N 2.011 122.560 120.570 -0.034 0.000 2.411 3 I HA 0.466 4.636 4.170 -0.000 0.000 0.284 3 I C 0.566 176.668 176.117 -0.026 0.000 1.012 3 I CA -0.466 60.816 61.300 -0.029 0.000 1.119 3 I CB 1.864 39.844 38.000 -0.033 0.000 1.261 3 I HN 0.365 nan 8.210 nan 0.000 0.448 4 T N 1.520 116.062 114.554 -0.020 0.000 2.888 4 T HA 0.449 4.799 4.350 -0.000 0.000 0.283 4 T C 1.098 175.789 174.700 -0.015 0.000 1.013 4 T CA -0.548 61.541 62.100 -0.017 0.000 0.938 4 T CB 1.316 70.176 68.868 -0.014 0.000 1.298 4 T HN 0.381 nan 8.240 nan 0.000 0.580 5 K N 1.010 121.403 120.400 -0.012 0.000 1.965 5 K HA -0.108 4.212 4.320 -0.000 0.000 0.220 5 K C 2.459 179.055 176.600 -0.008 0.000 1.046 5 K CA 1.726 58.007 56.287 -0.010 0.000 0.974 5 K CB -0.535 31.961 32.500 -0.007 0.000 0.738 5 K HN 0.817 nan 8.250 nan 0.000 0.444 6 E N 2.063 122.260 120.200 -0.005 0.000 2.147 6 E HA -0.302 4.048 4.350 -0.000 0.000 0.199 6 E C 1.630 178.229 176.600 -0.002 0.000 1.005 6 E CA 1.727 58.126 56.400 -0.002 0.000 0.810 6 E CB -0.477 29.223 29.700 -0.000 0.000 0.736 6 E HN 0.491 nan 8.360 nan 0.000 0.460 7 E N 0.739 120.935 120.200 -0.006 0.000 2.118 7 E HA -0.181 4.169 4.350 -0.000 0.000 0.195 7 E C 2.158 178.752 176.600 -0.011 0.000 0.992 7 E CA 1.519 57.914 56.400 -0.008 0.000 0.804 7 E CB -0.079 29.613 29.700 -0.013 0.000 0.741 7 E HN 0.301 nan 8.360 nan 0.000 0.458 8 K N 0.409 120.800 120.400 -0.014 0.000 2.007 8 K HA -0.170 4.150 4.320 -0.000 0.000 0.206 8 K C 2.251 178.845 176.600 -0.010 0.000 1.047 8 K CA 1.073 57.348 56.287 -0.020 0.000 0.937 8 K CB 0.132 32.618 32.500 -0.022 0.000 0.718 8 K HN -0.103 nan 8.250 nan 0.000 0.438 9 Q N 1.204 121.003 119.800 -0.002 0.000 2.045 9 Q HA -0.220 4.120 4.340 -0.000 0.000 0.206 9 Q C 1.694 177.706 176.000 0.020 0.000 0.991 9 Q CA 2.317 58.124 55.803 0.007 0.000 0.851 9 Q CB -0.226 28.516 28.738 0.006 0.000 0.911 9 Q HN 0.357 nan 8.270 nan 0.000 0.418 10 K N -0.214 120.198 120.400 0.020 0.000 2.366 10 K HA -0.177 4.143 4.320 -0.000 0.000 0.202 10 K C 1.765 178.402 176.600 0.062 0.000 1.045 10 K CA 1.632 57.939 56.287 0.033 0.000 0.934 10 K CB -0.391 32.124 32.500 0.024 0.000 0.746 10 K HN 0.265 nan 8.250 nan 0.000 0.470 11 V N -0.099 119.849 119.914 0.058 0.000 2.788 11 V HA 0.065 4.185 4.120 -0.000 0.000 0.241 11 V C 1.894 178.077 176.094 0.149 0.000 1.083 11 V CA 0.144 62.507 62.300 0.105 0.000 1.103 11 V CB -0.070 31.744 31.823 -0.014 0.000 0.800 11 V HN 0.307 nan 8.190 nan 0.000 0.476 12 I N 0.417 121.023 120.570 0.059 0.000 2.361 12 I HA -0.199 3.971 4.170 -0.000 0.000 0.251 12 I C 2.609 178.768 176.117 0.071 0.000 1.133 12 I CA 1.778 63.112 61.300 0.056 0.000 1.413 12 I CB -0.314 37.690 38.000 0.005 0.000 1.073 12 I HN 0.400 nan 8.210 nan 0.000 0.424 13 Q N 1.170 121.006 119.800 0.059 0.000 2.050 13 Q HA -0.254 4.086 4.340 -0.000 0.000 0.202 13 Q C 1.861 177.893 176.000 0.053 0.000 0.980 13 Q CA 1.633 57.461 55.803 0.041 0.000 0.840 13 Q CB -0.122 28.636 28.738 0.033 0.000 0.898 13 Q HN 0.260 nan 8.270 nan 0.000 0.424 14 E N -1.644 118.625 120.200 0.114 0.000 2.512 14 E HA -0.005 4.345 4.350 -0.000 0.000 0.195 14 E C -0.276 176.316 176.600 -0.014 0.000 1.083 14 E CA 0.301 56.748 56.400 0.079 0.000 0.873 14 E CB -0.019 29.782 29.700 0.168 0.000 0.897 14 E HN 0.345 nan 8.360 nan 0.000 0.514 15 F N -1.455 118.470 119.950 -0.041 0.000 2.974 15 F HA 0.428 4.955 4.527 -0.000 0.000 0.357 15 F C 0.193 175.946 175.800 -0.078 0.000 1.114 15 F CA -0.243 57.728 58.000 -0.048 0.000 1.099 15 F CB 0.383 39.359 39.000 -0.040 0.000 1.205 15 F HN -0.023 nan 8.300 nan 0.000 0.535 16 A N 0.604 123.431 122.820 0.011 0.000 2.366 16 A HA 0.423 4.743 4.320 -0.000 0.000 0.272 16 A C 1.306 178.790 177.584 -0.165 0.000 1.135 16 A CA -0.384 51.577 52.037 -0.126 0.000 0.804 16 A CB 0.516 19.416 19.000 -0.167 0.000 1.064 16 A HN 0.189 nan 8.150 nan 0.000 0.499 17 R N 0.759 121.103 120.500 -0.260 0.000 2.357 17 R HA 0.034 4.374 4.340 -0.000 0.000 0.202 17 R C -0.649 175.697 176.300 0.077 0.000 1.047 17 R CA 0.765 56.809 56.100 -0.094 0.000 1.034 17 R CB -1.229 29.074 30.300 0.004 0.000 0.875 17 R HN 0.824 nan 8.270 nan 0.000 0.473 18 F N -3.715 116.246 119.950 0.019 0.000 2.985 18 F HA 0.304 4.831 4.527 -0.000 0.000 0.332 18 F C -3.093 172.718 175.800 0.017 0.000 1.126 18 F CA -2.692 55.317 58.000 0.014 0.000 0.884 18 F CB 0.147 39.155 39.000 0.014 0.000 1.361 18 F HN -0.282 nan 8.300 nan 0.000 0.450 19 P HA 0.306 nan 4.420 nan 0.000 0.264 19 P C 0.743 178.186 177.300 0.239 0.000 1.193 19 P CA 1.638 64.849 63.100 0.185 0.000 0.763 19 P CB 0.802 32.595 31.700 0.155 0.000 0.810 20 G N 2.330 111.182 108.800 0.087 0.000 2.225 20 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.254 20 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.254 20 G C 0.135 175.043 174.900 0.013 0.000 0.988 20 G CA 0.270 45.421 45.100 0.086 0.000 0.625 20 G HN 0.743 nan 8.290 nan 0.000 0.527 21 D N 1.057 121.322 120.400 -0.224 0.000 2.434 21 D HA 0.458 5.098 4.640 -0.000 0.000 0.252 21 D C 1.570 177.749 176.300 -0.202 0.000 1.185 21 D CA 1.258 54.996 54.000 -0.437 0.000 0.886 21 D CB 0.693 40.794 40.800 -1.165 0.000 1.148 21 D HN 0.487 nan 8.370 nan 0.000 0.483 22 T N -0.464 114.028 114.554 -0.103 0.000 2.969 22 T HA 0.248 4.598 4.350 -0.000 0.000 0.258 22 T C 1.378 176.052 174.700 -0.043 0.000 0.962 22 T CA 0.089 62.155 62.100 -0.057 0.000 0.903 22 T CB 0.277 69.130 68.868 -0.026 0.000 1.177 22 T HN 0.318 nan 8.240 nan 0.000 0.511 23 G N 1.129 109.908 108.800 -0.035 0.000 3.575 23 G HA2 0.358 4.318 3.960 -0.000 0.000 0.273 23 G HA3 0.358 4.318 3.960 -0.000 0.000 0.273 23 G C 0.172 175.066 174.900 -0.010 0.000 1.053 23 G CA -0.218 44.872 45.100 -0.017 0.000 0.803 23 G HN 0.473 nan 8.290 nan 0.000 0.528 24 S N 0.077 115.758 115.700 -0.031 0.000 2.552 24 S HA 0.100 4.570 4.470 -0.000 0.000 0.289 24 S C 1.925 176.545 174.600 0.032 0.000 1.304 24 S CA 0.271 58.468 58.200 -0.005 0.000 1.063 24 S CB 0.571 63.739 63.200 -0.054 0.000 0.848 24 S HN 0.264 nan 8.310 nan 0.000 0.499 25 T N 4.485 119.084 114.554 0.075 0.000 2.946 25 T HA -0.106 4.244 4.350 -0.000 0.000 0.271 25 T C 1.312 176.071 174.700 0.098 0.000 1.104 25 T CA 1.669 63.827 62.100 0.098 0.000 1.114 25 T CB -0.201 68.782 68.868 0.191 0.000 0.867 25 T HN 0.649 nan 8.240 nan 0.000 0.513 26 E N 0.415 120.676 120.200 0.102 0.000 2.030 26 E HA 0.028 4.378 4.350 -0.000 0.000 0.189 26 E C 2.396 179.052 176.600 0.094 0.000 0.974 26 E CA 0.386 56.873 56.400 0.145 0.000 0.807 26 E CB -0.474 29.351 29.700 0.208 0.000 0.771 26 E HN 0.146 nan 8.360 nan 0.000 0.451 27 V N 1.621 121.579 119.914 0.074 0.000 2.370 27 V HA -0.364 3.756 4.120 -0.000 0.000 0.252 27 V C 2.208 178.266 176.094 -0.060 0.000 1.068 27 V CA 2.014 64.319 62.300 0.008 0.000 1.061 27 V CB -0.615 31.201 31.823 -0.012 0.000 0.656 27 V HN 0.292 nan 8.190 nan 0.000 0.455 28 Q N -0.721 119.060 119.800 -0.032 0.000 1.990 28 Q HA -0.140 4.200 4.340 -0.000 0.000 0.200 28 Q C 2.440 178.403 176.000 -0.063 0.000 0.980 28 Q CA 1.817 57.595 55.803 -0.042 0.000 0.832 28 Q CB -0.363 28.364 28.738 -0.019 0.000 0.897 28 Q HN 0.535 nan 8.270 nan 0.000 0.427 29 V N 1.275 121.165 119.914 -0.040 0.000 2.332 29 V HA -0.304 3.816 4.120 -0.000 0.000 0.248 29 V C 2.325 178.335 176.094 -0.141 0.000 1.055 29 V CA 1.780 64.050 62.300 -0.050 0.000 1.038 29 V CB -1.052 30.777 31.823 0.010 0.000 0.651 29 V HN 0.417 nan 8.190 nan 0.000 0.450 30 A N -0.270 122.391 122.820 -0.265 0.000 1.884 30 A HA -0.246 4.074 4.320 -0.000 0.000 0.219 30 A C 2.129 179.495 177.584 -0.364 0.000 1.197 30 A CA 2.198 53.890 52.037 -0.574 0.000 0.637 30 A CB -0.653 17.627 19.000 -1.200 0.000 0.827 30 A HN 0.416 nan 8.150 nan 0.000 0.450 31 L N -0.242 120.833 121.223 -0.248 0.000 2.056 31 L HA -0.108 4.232 4.340 -0.000 0.000 0.207 31 L C 2.537 179.338 176.870 -0.115 0.000 1.078 31 L CA 1.357 56.101 54.840 -0.160 0.000 0.749 31 L CB -0.814 41.178 42.059 -0.113 0.000 0.901 31 L HN 0.394 nan 8.230 nan 0.000 0.433 32 L N -1.375 119.790 121.223 -0.097 0.000 2.042 32 L HA -0.251 4.089 4.340 -0.000 0.000 0.210 32 L C 2.333 179.161 176.870 -0.069 0.000 1.076 32 L CA 1.868 56.667 54.840 -0.068 0.000 0.749 32 L CB -1.461 40.568 42.059 -0.051 0.000 0.893 32 L HN 0.315 nan 8.230 nan 0.000 0.432 33 T N 0.606 115.107 114.554 -0.088 0.000 2.708 33 T HA -0.191 4.159 4.350 -0.000 0.000 0.266 33 T C 1.982 176.639 174.700 -0.072 0.000 1.037 33 T CA 0.956 63.010 62.100 -0.076 0.000 1.146 33 T CB -0.369 68.443 68.868 -0.093 0.000 0.865 33 T HN 0.150 nan 8.240 nan 0.000 0.435 34 L N 1.696 122.860 121.223 -0.099 0.000 1.976 34 L HA -0.256 4.084 4.340 -0.000 0.000 0.223 34 L C 2.507 179.347 176.870 -0.051 0.000 1.081 34 L CA 2.091 56.884 54.840 -0.078 0.000 0.784 34 L CB -0.753 41.250 42.059 -0.095 0.000 0.896 34 L HN 0.280 nan 8.230 nan 0.000 0.438 35 R N -0.407 120.062 120.500 -0.052 0.000 2.082 35 R HA -0.213 4.127 4.340 -0.000 0.000 0.234 35 R C 2.321 178.605 176.300 -0.025 0.000 1.136 35 R CA 1.889 57.966 56.100 -0.037 0.000 0.935 35 R CB -0.569 29.707 30.300 -0.039 0.000 0.842 35 R HN 0.411 nan 8.270 nan 0.000 0.430 36 I N 1.296 121.848 120.570 -0.030 0.000 2.181 36 I HA -0.406 3.764 4.170 -0.000 0.000 0.247 36 I C 1.633 177.745 176.117 -0.008 0.000 1.081 36 I CA 1.813 63.100 61.300 -0.021 0.000 1.340 36 I CB -0.265 37.718 38.000 -0.027 0.000 1.036 36 I HN 0.329 nan 8.210 nan 0.000 0.417 37 N N -0.352 118.341 118.700 -0.011 0.000 2.135 37 N HA -0.176 4.564 4.740 -0.000 0.000 0.186 37 N C 1.941 177.458 175.510 0.011 0.000 1.027 37 N CA 0.747 53.797 53.050 -0.000 0.000 0.849 37 N CB -0.131 38.352 38.487 -0.006 0.000 1.002 37 N HN 0.167 nan 8.380 nan 0.000 0.425 38 R N 1.009 121.511 120.500 0.004 0.000 2.096 38 R HA -0.087 4.253 4.340 -0.000 0.000 0.240 38 R C 2.075 178.398 176.300 0.040 0.000 1.139 38 R CA 1.040 57.147 56.100 0.012 0.000 0.952 38 R CB -0.397 29.899 30.300 -0.007 0.000 0.854 38 R HN 0.207 nan 8.270 nan 0.000 0.436 39 L N 0.260 121.506 121.223 0.039 0.000 2.131 39 L HA -0.103 4.237 4.340 -0.000 0.000 0.210 39 L C 1.683 178.612 176.870 0.099 0.000 1.092 39 L CA 1.863 56.753 54.840 0.084 0.000 0.759 39 L CB -0.646 41.444 42.059 0.052 0.000 0.903 39 L HN 0.239 nan 8.230 nan 0.000 0.435 40 S N -0.513 115.222 115.700 0.058 0.000 2.461 40 S HA -0.126 4.344 4.470 -0.000 0.000 0.228 40 S C 1.626 176.258 174.600 0.053 0.000 1.005 40 S CA 0.761 58.993 58.200 0.052 0.000 0.942 40 S CB 0.223 63.444 63.200 0.035 0.000 0.776 40 S HN 0.426 nan 8.310 nan 0.000 0.514 41 E N 1.455 121.692 120.200 0.061 0.000 2.046 41 E HA -0.163 4.187 4.350 -0.000 0.000 0.190 41 E C 1.745 178.398 176.600 0.089 0.000 0.982 41 E CA 1.415 57.853 56.400 0.064 0.000 0.800 41 E CB -0.438 29.297 29.700 0.058 0.000 0.756 41 E HN 0.627 nan 8.360 nan 0.000 0.449 42 H N -0.162 118.911 119.070 0.006 0.000 2.489 42 H HA -0.014 4.542 4.556 -0.000 0.000 0.295 42 H C 1.331 176.679 175.328 0.034 0.000 1.082 42 H CA 1.572 57.603 56.048 -0.027 0.000 1.295 42 H CB -0.068 29.642 29.762 -0.087 0.000 1.380 42 H HN 0.214 nan 8.280 nan 0.000 0.548 43 L N -0.511 120.626 121.223 -0.143 0.000 2.607 43 L HA 0.080 4.420 4.340 -0.000 0.000 0.228 43 L C 2.033 178.885 176.870 -0.030 0.000 1.123 43 L CA -0.014 54.740 54.840 -0.144 0.000 0.890 43 L CB -0.078 41.975 42.059 -0.010 0.000 1.103 43 L HN 0.097 nan 8.230 nan 0.000 0.468 44 K N 0.417 120.821 120.400 0.006 0.000 2.025 44 K HA -0.025 4.295 4.320 -0.000 0.000 0.207 44 K C 0.950 177.563 176.600 0.022 0.000 1.049 44 K CA 0.894 57.194 56.287 0.022 0.000 0.933 44 K CB 0.051 32.572 32.500 0.034 0.000 0.714 44 K HN 0.129 nan 8.250 nan 0.000 0.438 45 V N -0.369 119.577 119.914 0.053 0.000 3.406 45 V HA 0.119 4.239 4.120 -0.000 0.000 0.305 45 V C -0.522 175.620 176.094 0.080 0.000 1.136 45 V CA -0.344 61.985 62.300 0.048 0.000 1.011 45 V CB 0.741 32.610 31.823 0.076 0.000 1.221 45 V HN 0.710 nan 8.190 nan 0.000 0.454 46 H N -0.046 118.969 119.070 -0.090 0.000 2.791 46 H HA -0.152 4.404 4.556 -0.000 0.000 0.302 46 H C 1.048 176.281 175.328 -0.158 0.000 1.198 46 H CA 1.043 57.010 56.048 -0.134 0.000 1.145 46 H CB -1.499 28.121 29.762 -0.236 0.000 1.385 46 H HN 0.698 nan 8.280 nan 0.000 0.409 47 K N 0.301 120.680 120.400 -0.035 0.000 2.585 47 K HA -0.062 4.258 4.320 -0.000 0.000 0.194 47 K C 1.550 178.124 176.600 -0.043 0.000 1.037 47 K CA 0.777 57.047 56.287 -0.028 0.000 0.964 47 K CB 0.184 32.672 32.500 -0.020 0.000 0.787 47 K HN 0.333 nan 8.250 nan 0.000 0.488 48 K N 0.732 121.065 120.400 -0.111 0.000 2.308 48 K HA -0.025 4.295 4.320 -0.000 0.000 0.197 48 K C 0.375 176.726 176.600 -0.414 0.000 1.049 48 K CA 0.275 56.385 56.287 -0.296 0.000 0.991 48 K CB 0.095 32.477 32.500 -0.196 0.000 0.836 48 K HN 0.061 nan 8.250 nan 0.000 0.500 49 D N 2.052 122.384 120.400 -0.113 0.000 2.479 49 D HA -0.087 4.553 4.640 -0.000 0.000 0.253 49 D C 0.781 177.149 176.300 0.114 0.000 1.278 49 D CA 0.328 54.345 54.000 0.028 0.000 1.145 49 D CB 0.068 40.938 40.800 0.117 0.000 1.118 49 D HN 0.096 nan 8.370 nan 0.000 0.513 50 H N 1.979 121.111 119.070 0.103 0.000 2.395 50 H HA -0.065 4.491 4.556 0.000 0.000 0.299 50 H C 1.314 176.661 175.328 0.033 0.000 1.070 50 H CA 1.068 57.125 56.048 0.015 0.000 1.356 50 H CB -0.112 29.592 29.762 -0.096 0.000 1.401 50 H HN 0.590 nan 8.280 nan 0.000 0.524 51 H N -0.136 119.053 119.070 0.198 0.000 2.387 51 H HA -0.044 4.512 4.556 0.000 0.000 0.299 51 H C 2.362 177.769 175.328 0.132 0.000 1.090 51 H CA 1.464 57.596 56.048 0.139 0.000 1.332 51 H CB 0.065 29.884 29.762 0.095 0.000 1.386 51 H HN 0.137 nan 8.280 nan 0.000 0.516 52 S N -0.547 115.315 115.700 0.270 0.000 2.382 52 S HA -0.215 4.255 4.470 -0.000 0.000 0.228 52 S C 1.985 176.694 174.600 0.181 0.000 1.027 52 S CA 1.092 59.421 58.200 0.215 0.000 0.991 52 S CB -0.257 63.118 63.200 0.292 0.000 0.823 52 S HN 0.616 nan 8.310 nan 0.000 0.469 53 H N 1.855 120.988 119.070 0.103 0.000 2.353 53 H HA -0.034 4.522 4.556 -0.000 0.000 0.300 53 H C 2.479 177.827 175.328 0.033 0.000 1.090 53 H CA 1.742 57.827 56.048 0.061 0.000 1.327 53 H CB -0.116 29.681 29.762 0.058 0.000 1.383 53 H HN 0.318 nan 8.280 nan 0.000 0.508 54 R N 0.316 120.860 120.500 0.074 0.000 2.115 54 R HA -0.151 4.189 4.340 -0.000 0.000 0.239 54 R C 2.645 178.916 176.300 -0.047 0.000 1.133 54 R CA 2.095 58.195 56.100 -0.001 0.000 0.935 54 R CB -0.969 29.349 30.300 0.030 0.000 0.853 54 R HN 0.383 nan 8.270 nan 0.000 0.433 55 G N 1.499 110.297 108.800 -0.004 0.000 2.574 55 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.220 55 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.220 55 G C 1.343 176.211 174.900 -0.054 0.000 1.173 55 G CA 1.147 46.240 45.100 -0.013 0.000 0.772 55 G HN 0.383 nan 8.290 nan 0.000 0.585 56 L N 0.124 121.294 121.223 -0.088 0.000 1.990 56 L HA -0.032 4.308 4.340 -0.000 0.000 0.213 56 L C 2.611 179.382 176.870 -0.163 0.000 1.072 56 L CA 1.856 56.619 54.840 -0.128 0.000 0.755 56 L CB -0.815 41.135 42.059 -0.182 0.000 0.889 56 L HN 0.178 nan 8.230 nan 0.000 0.432 57 L N -1.109 119.960 121.223 -0.256 0.000 2.197 57 L HA -0.264 4.076 4.340 -0.000 0.000 0.215 57 L C 2.321 179.136 176.870 -0.093 0.000 1.095 57 L CA 2.049 56.776 54.840 -0.188 0.000 0.764 57 L CB -0.373 41.577 42.059 -0.181 0.000 0.897 57 L HN 0.393 nan 8.230 nan 0.000 0.436 58 M N -2.743 116.812 119.600 -0.075 0.000 2.299 58 M HA -0.108 4.372 4.480 -0.000 0.000 0.264 58 M C 2.220 178.496 176.300 -0.040 0.000 1.095 58 M CA 1.177 56.451 55.300 -0.045 0.000 1.165 58 M CB -0.281 32.300 32.600 -0.032 0.000 1.349 58 M HN 0.140 nan 8.290 nan 0.000 0.446 59 M N 0.018 119.592 119.600 -0.044 0.000 2.192 59 M HA -0.200 4.280 4.480 -0.000 0.000 0.259 59 M C 2.078 178.357 176.300 -0.035 0.000 1.071 59 M CA 1.272 56.549 55.300 -0.038 0.000 1.082 59 M CB -0.684 31.892 32.600 -0.040 0.000 1.373 59 M HN 0.115 nan 8.290 nan 0.000 0.408 60 V N -0.073 119.816 119.914 -0.042 0.000 2.323 60 V HA -0.112 4.008 4.120 -0.000 0.000 0.244 60 V C 2.625 178.708 176.094 -0.018 0.000 1.041 60 V CA 2.095 64.377 62.300 -0.030 0.000 1.025 60 V CB -1.564 30.236 31.823 -0.038 0.000 0.656 60 V HN 0.596 nan 8.190 nan 0.000 0.451 61 G N -0.671 108.116 108.800 -0.022 0.000 2.476 61 G HA2 -0.403 3.557 3.960 -0.000 0.000 0.218 61 G HA3 -0.403 3.557 3.960 -0.000 0.000 0.218 61 G C 1.521 176.417 174.900 -0.007 0.000 1.164 61 G CA 1.350 46.443 45.100 -0.012 0.000 0.768 61 G HN 0.473 nan 8.290 nan 0.000 0.560 62 Q N 0.260 120.052 119.800 -0.014 0.000 2.096 62 Q HA -0.066 4.274 4.340 -0.000 0.000 0.204 62 Q C 2.503 178.500 176.000 -0.005 0.000 0.982 62 Q CA 1.873 57.668 55.803 -0.014 0.000 0.850 62 Q CB -0.365 28.360 28.738 -0.021 0.000 0.901 62 Q HN 0.580 nan 8.270 nan 0.000 0.422 63 R N -0.629 119.869 120.500 -0.003 0.000 2.075 63 R HA -0.065 4.275 4.340 -0.000 0.000 0.232 63 R C 2.293 178.613 176.300 0.033 0.000 1.126 63 R CA 1.410 57.515 56.100 0.008 0.000 0.963 63 R CB -0.144 30.155 30.300 -0.001 0.000 0.858 63 R HN 0.152 nan 8.270 nan 0.000 0.435 64 R N 0.062 120.579 120.500 0.029 0.000 2.152 64 R HA -0.084 4.256 4.340 -0.000 0.000 0.232 64 R C 2.306 178.635 176.300 0.048 0.000 1.117 64 R CA 1.308 57.435 56.100 0.044 0.000 0.981 64 R CB -0.032 30.287 30.300 0.031 0.000 0.870 64 R HN 0.142 nan 8.270 nan 0.000 0.451 65 R N -0.127 120.393 120.500 0.033 0.000 2.090 65 R HA -0.009 4.331 4.340 -0.000 0.000 0.228 65 R C 2.062 178.396 176.300 0.056 0.000 1.110 65 R CA 1.045 57.164 56.100 0.031 0.000 0.973 65 R CB -0.026 30.277 30.300 0.007 0.000 0.869 65 R HN 0.226 nan 8.270 nan 0.000 0.440 66 L N 0.372 121.630 121.223 0.058 0.000 2.044 66 L HA -0.155 4.185 4.340 -0.000 0.000 0.205 66 L C 2.409 179.384 176.870 0.174 0.000 1.075 66 L CA 0.964 55.863 54.840 0.097 0.000 0.747 66 L CB -0.565 41.535 42.059 0.067 0.000 0.903 66 L HN 0.247 nan 8.230 nan 0.000 0.435 67 L N 0.044 121.357 121.223 0.148 0.000 1.997 67 L HA -0.311 4.029 4.340 -0.000 0.000 0.216 67 L C 2.879 179.812 176.870 0.106 0.000 1.074 67 L CA 1.805 56.766 54.840 0.202 0.000 0.763 67 L CB -0.672 41.522 42.059 0.225 0.000 0.890 67 L HN 0.354 nan 8.230 nan 0.000 0.434 68 R N -0.693 119.847 120.500 0.067 0.000 2.133 68 R HA -0.276 4.064 4.340 -0.000 0.000 0.247 68 R C 2.420 178.719 176.300 -0.003 0.000 1.151 68 R CA 2.270 58.367 56.100 -0.006 0.000 0.971 68 R CB -0.513 29.802 30.300 0.025 0.000 0.866 68 R HN 0.434 nan 8.270 nan 0.000 0.447 69 Y N -0.016 120.255 120.300 -0.049 0.000 2.206 69 Y HA -0.104 4.446 4.550 0.000 0.000 0.292 69 Y C 1.993 177.869 175.900 -0.039 0.000 1.123 69 Y CA 0.935 59.011 58.100 -0.039 0.000 1.142 69 Y CB -0.312 38.140 38.460 -0.012 0.000 1.006 69 Y HN 0.040 nan 8.280 nan 0.000 0.518 70 L N 1.531 122.786 121.223 0.054 0.000 2.089 70 L HA -0.294 4.046 4.340 -0.000 0.000 0.213 70 L C 2.262 179.041 176.870 -0.153 0.000 1.079 70 L CA 2.823 57.648 54.840 -0.025 0.000 0.758 70 L CB -1.246 40.927 42.059 0.190 0.000 0.891 70 L HN 0.691 nan 8.230 nan 0.000 0.433 71 Q N -1.176 118.449 119.800 -0.293 0.000 2.311 71 Q HA -0.107 4.233 4.340 -0.000 0.000 0.203 71 Q C 2.073 177.879 176.000 -0.323 0.000 0.954 71 Q CA 0.924 56.418 55.803 -0.517 0.000 0.885 71 Q CB -0.066 27.954 28.738 -1.196 0.000 0.963 71 Q HN 0.372 nan 8.270 nan 0.000 0.471 72 R N 0.088 120.416 120.500 -0.287 0.000 2.055 72 R HA -0.019 4.321 4.340 -0.000 0.000 0.226 72 R C 2.130 178.292 176.300 -0.230 0.000 1.135 72 R CA 1.276 57.242 56.100 -0.224 0.000 0.959 72 R CB -0.060 30.128 30.300 -0.186 0.000 0.854 72 R HN 0.303 nan 8.270 nan 0.000 0.431 73 E N 0.783 120.770 120.200 -0.356 0.000 2.017 73 E HA -0.142 4.208 4.350 -0.000 0.000 0.193 73 E C 0.053 176.553 176.600 -0.168 0.000 0.997 73 E CA 1.224 57.445 56.400 -0.299 0.000 0.804 73 E CB -0.204 29.210 29.700 -0.477 0.000 0.757 73 E HN 0.182 nan 8.360 nan 0.000 0.448 74 D N -0.365 119.948 120.400 -0.145 0.000 2.404 74 D HA 0.173 4.813 4.640 -0.000 0.000 0.267 74 D C -2.296 173.998 176.300 -0.010 0.000 1.194 74 D CA -1.914 52.053 54.000 -0.055 0.000 0.910 74 D CB 1.199 41.986 40.800 -0.022 0.000 1.090 74 D HN -0.233 nan 8.370 nan 0.000 0.511 75 P HA -0.078 nan 4.420 nan 0.000 0.236 75 P C 0.637 178.001 177.300 0.106 0.000 1.172 75 P CA 0.484 63.607 63.100 0.038 0.000 0.759 75 P CB 0.452 32.153 31.700 0.001 0.000 0.843 76 E N 0.442 120.685 120.200 0.072 0.000 2.034 76 E HA -0.016 4.334 4.350 -0.000 0.000 0.192 76 E C 1.980 178.627 176.600 0.079 0.000 0.963 76 E CA 1.019 57.458 56.400 0.066 0.000 0.831 76 E CB -0.705 29.015 29.700 0.035 0.000 0.801 76 E HN -0.118 nan 8.360 nan 0.000 0.463 77 R N -0.612 119.930 120.500 0.070 0.000 2.178 77 R HA -0.253 4.087 4.340 -0.000 0.000 0.257 77 R C 2.421 178.783 176.300 0.103 0.000 1.163 77 R CA 1.820 57.963 56.100 0.071 0.000 0.981 77 R CB -0.781 29.564 30.300 0.074 0.000 0.878 77 R HN 0.310 nan 8.270 nan 0.000 0.454 78 Y N 1.361 121.667 120.300 0.010 0.000 2.114 78 Y HA -0.318 4.232 4.550 -0.000 0.000 0.282 78 Y C 2.408 178.320 175.900 0.021 0.000 1.165 78 Y CA 1.866 59.976 58.100 0.017 0.000 1.148 78 Y CB -0.267 38.194 38.460 0.002 0.000 0.972 78 Y HN -0.154 nan 8.280 nan 0.000 0.504 79 R N 0.754 121.205 120.500 -0.081 0.000 2.070 79 R HA -0.127 4.213 4.340 -0.000 0.000 0.233 79 R C 2.534 178.755 176.300 -0.131 0.000 1.137 79 R CA 1.698 57.699 56.100 -0.166 0.000 0.945 79 R CB -1.361 28.918 30.300 -0.035 0.000 0.845 79 R HN 0.490 nan 8.270 nan 0.000 0.430 80 A N 0.838 123.624 122.820 -0.057 0.000 1.870 80 A HA -0.261 4.059 4.320 -0.000 0.000 0.219 80 A C 2.307 179.867 177.584 -0.041 0.000 1.224 80 A CA 2.009 54.020 52.037 -0.043 0.000 0.650 80 A CB -1.168 17.818 19.000 -0.023 0.000 0.836 80 A HN 0.383 nan 8.150 nan 0.000 0.454 81 L N -0.517 120.697 121.223 -0.014 0.000 1.978 81 L HA -0.262 4.078 4.340 -0.000 0.000 0.218 81 L C 2.601 179.466 176.870 -0.007 0.000 1.075 81 L CA 2.229 57.097 54.840 0.047 0.000 0.767 81 L CB -0.493 41.607 42.059 0.069 0.000 0.890 81 L HN 0.509 nan 8.230 nan 0.000 0.434 82 I N -0.819 119.666 120.570 -0.142 0.000 2.335 82 I HA -0.286 3.884 4.170 -0.000 0.000 0.251 82 I C 2.475 178.541 176.117 -0.084 0.000 1.129 82 I CA 0.907 62.113 61.300 -0.157 0.000 1.402 82 I CB -0.417 37.388 38.000 -0.324 0.000 1.069 82 I HN 0.368 nan 8.210 nan 0.000 0.424 83 E N 1.305 121.461 120.200 -0.074 0.000 2.001 83 E HA -0.146 4.204 4.350 -0.000 0.000 0.193 83 E C 2.028 178.622 176.600 -0.009 0.000 0.994 83 E CA 0.999 57.373 56.400 -0.043 0.000 0.815 83 E CB -0.323 29.349 29.700 -0.046 0.000 0.770 83 E HN 0.366 nan 8.360 nan 0.000 0.453 84 K N 0.558 120.960 120.400 0.005 0.000 1.981 84 K HA -0.191 4.129 4.320 -0.000 0.000 0.228 84 K C 2.399 179.061 176.600 0.103 0.000 1.050 84 K CA 1.672 57.988 56.287 0.048 0.000 1.001 84 K CB -0.620 31.911 32.500 0.052 0.000 0.738 84 K HN 0.026 nan 8.250 nan 0.000 0.447 85 L N -0.699 120.615 121.223 0.153 0.000 1.978 85 L HA -0.199 4.141 4.340 -0.000 0.000 0.218 85 L C 1.017 177.912 176.870 0.042 0.000 1.075 85 L CA 1.508 56.408 54.840 0.100 0.000 0.767 85 L CB -0.734 41.360 42.059 0.059 0.000 0.890 85 L HN 0.758 nan 8.230 nan 0.000 0.434 86 G N 0.489 109.298 108.800 0.016 0.000 2.980 86 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.255 86 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.255 86 G C -0.621 174.275 174.900 -0.006 0.000 1.020 86 G CA -0.514 44.586 45.100 0.001 0.000 1.230 86 G HN 0.044 nan 8.290 nan 0.000 0.580 87 I N 0.545 121.104 120.570 -0.019 0.000 3.108 87 I HA 0.719 4.889 4.170 -0.000 0.000 0.312 87 I C 1.336 177.444 176.117 -0.014 0.000 1.095 87 I CA -1.004 60.287 61.300 -0.015 0.000 1.000 87 I CB 1.632 39.622 38.000 -0.017 0.000 1.229 87 I HN 0.452 nan 8.210 nan 0.000 0.454 88 R N 0.450 120.951 120.500 0.003 0.000 2.808 88 R HA -0.156 4.184 4.340 -0.000 0.000 0.239 88 R C 0.324 176.630 176.300 0.010 0.000 0.762 88 R CA 1.356 57.464 56.100 0.013 0.000 1.729 88 R CB -2.001 28.307 30.300 0.013 0.000 1.223 88 R HN 1.075 nan 8.270 nan 0.000 0.569 89 G N 0.000 108.802 108.800 0.004 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 45.103 45.100 0.005 0.000 0.502 89 G HN 0.000 nan 8.290 nan 0.000 0.925