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 2uuc_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 0.000 177.285 177.300 -0.025 0.000 1.155 2 P CA 0.000 63.078 63.100 -0.036 0.000 0.800 2 P CB 0.000 31.680 31.700 -0.034 0.000 0.726 3 I N 1.089 121.645 120.570 -0.023 0.000 2.531 3 I HA 0.269 4.439 4.170 0.000 0.000 0.283 3 I C 0.170 176.279 176.117 -0.014 0.000 1.083 3 I CA -0.463 60.827 61.300 -0.017 0.000 1.071 3 I CB 2.068 40.056 38.000 -0.021 0.000 1.210 3 I HN 0.498 nan 8.210 nan 0.000 0.450 4 T N 1.351 115.900 114.554 -0.009 0.000 2.868 4 T HA 0.257 4.607 4.350 0.000 0.000 0.292 4 T C 1.119 175.816 174.700 -0.005 0.000 1.028 4 T CA -0.554 61.542 62.100 -0.007 0.000 1.059 4 T CB 1.735 70.601 68.868 -0.004 0.000 0.991 4 T HN 0.427 nan 8.240 nan 0.000 0.531 5 K N 1.111 121.509 120.400 -0.005 0.000 2.052 5 K HA -0.214 4.106 4.320 0.000 0.000 0.215 5 K C 2.456 179.057 176.600 0.001 0.000 1.053 5 K CA 2.260 58.545 56.287 -0.003 0.000 0.934 5 K CB -0.307 32.192 32.500 -0.002 0.000 0.717 5 K HN 0.835 nan 8.250 nan 0.000 0.450 6 E N 1.138 121.340 120.200 0.003 0.000 2.033 6 E HA -0.259 4.091 4.350 0.000 0.000 0.199 6 E C 1.910 178.515 176.600 0.009 0.000 1.011 6 E CA 1.691 58.095 56.400 0.006 0.000 0.815 6 E CB -0.689 29.015 29.700 0.006 0.000 0.755 6 E HN 0.499 nan 8.360 nan 0.000 0.451 7 E N 1.214 121.418 120.200 0.007 0.000 2.033 7 E HA -0.245 4.105 4.350 0.000 0.000 0.199 7 E C 2.114 178.719 176.600 0.009 0.000 1.011 7 E CA 1.860 58.266 56.400 0.009 0.000 0.815 7 E CB -0.216 29.486 29.700 0.004 0.000 0.755 7 E HN 0.103 nan 8.360 nan 0.000 0.451 8 K N 1.041 121.441 120.400 0.001 0.000 1.988 8 K HA -0.258 4.062 4.320 0.000 0.000 0.221 8 K C 2.272 178.876 176.600 0.006 0.000 1.053 8 K CA 1.821 58.105 56.287 -0.004 0.000 0.959 8 K CB -0.286 32.208 32.500 -0.009 0.000 0.728 8 K HN -0.034 nan 8.250 nan 0.000 0.447 9 Q N 0.582 120.386 119.800 0.007 0.000 2.173 9 Q HA -0.232 4.108 4.340 0.000 0.000 0.208 9 Q C 1.986 178.001 176.000 0.025 0.000 0.989 9 Q CA 1.563 57.374 55.803 0.013 0.000 0.872 9 Q CB -0.410 28.334 28.738 0.010 0.000 0.909 9 Q HN 0.308 nan 8.270 nan 0.000 0.420 10 K N 0.717 121.134 120.400 0.029 0.000 1.977 10 K HA -0.133 4.187 4.320 0.000 0.000 0.218 10 K C 2.044 178.690 176.600 0.077 0.000 1.051 10 K CA 1.594 57.906 56.287 0.042 0.000 0.953 10 K CB -1.002 31.521 32.500 0.038 0.000 0.727 10 K HN 0.180 nan 8.250 nan 0.000 0.445 11 V N 1.820 121.791 119.914 0.094 0.000 2.324 11 V HA -0.257 3.863 4.120 0.000 0.000 0.250 11 V C 2.428 178.653 176.094 0.218 0.000 1.060 11 V CA 1.939 64.347 62.300 0.179 0.000 1.042 11 V CB -0.256 31.604 31.823 0.060 0.000 0.650 11 V HN 0.377 nan 8.190 nan 0.000 0.450 12 I N -0.109 120.517 120.570 0.094 0.000 2.069 12 I HA -0.368 3.802 4.170 0.000 0.000 0.237 12 I C 2.779 178.954 176.117 0.096 0.000 1.053 12 I CA 2.527 63.870 61.300 0.071 0.000 1.311 12 I CB -0.768 37.244 38.000 0.019 0.000 1.030 12 I HN 0.394 nan 8.210 nan 0.000 0.398 13 Q N 0.402 120.237 119.800 0.058 0.000 2.045 13 Q HA -0.316 4.024 4.340 0.000 0.000 0.206 13 Q C 2.091 178.105 176.000 0.024 0.000 0.991 13 Q CA 2.152 57.972 55.803 0.029 0.000 0.851 13 Q CB -0.416 28.334 28.738 0.019 0.000 0.911 13 Q HN 0.385 nan 8.270 nan 0.000 0.418 14 E N 0.076 120.306 120.200 0.050 0.000 2.333 14 E HA -0.181 4.169 4.350 0.000 0.000 0.200 14 E C 0.668 177.102 176.600 -0.277 0.000 1.010 14 E CA 1.228 57.590 56.400 -0.064 0.000 0.841 14 E CB -0.015 29.700 29.700 0.024 0.000 0.757 14 E HN 0.385 nan 8.360 nan 0.000 0.508 15 F N -1.012 118.914 119.950 -0.040 0.000 2.834 15 F HA 0.479 5.006 4.527 0.000 0.000 0.332 15 F C 0.829 176.583 175.800 -0.077 0.000 1.056 15 F CA 0.086 58.058 58.000 -0.047 0.000 1.178 15 F CB -0.129 38.847 39.000 -0.040 0.000 1.037 15 F HN -0.007 nan 8.300 nan 0.000 0.580 16 A N 1.181 124.021 122.820 0.033 0.000 2.565 16 A HA 0.069 4.389 4.320 0.000 0.000 0.237 16 A C 1.496 178.990 177.584 -0.150 0.000 1.053 16 A CA -0.149 51.815 52.037 -0.121 0.000 0.755 16 A CB 0.303 19.199 19.000 -0.174 0.000 0.980 16 A HN 0.235 nan 8.150 nan 0.000 0.506 17 R N 0.594 120.949 120.500 -0.241 0.000 2.285 17 R HA 0.034 4.374 4.340 0.000 0.000 0.213 17 R C -0.485 175.852 176.300 0.063 0.000 1.068 17 R CA 0.890 56.945 56.100 -0.076 0.000 1.004 17 R CB -0.958 29.351 30.300 0.016 0.000 0.873 17 R HN 0.841 nan 8.270 nan 0.000 0.467 18 F N -2.988 116.977 119.950 0.025 0.000 2.829 18 F HA 0.374 4.901 4.527 0.000 0.000 0.319 18 F C -3.044 172.767 175.800 0.019 0.000 1.153 18 F CA -3.096 54.914 58.000 0.017 0.000 0.912 18 F CB 0.380 39.390 39.000 0.017 0.000 1.292 18 F HN -0.266 nan 8.300 nan 0.000 0.447 19 P HA 0.274 nan 4.420 nan 0.000 0.262 19 P C 0.707 178.179 177.300 0.287 0.000 1.182 19 P CA 1.745 64.965 63.100 0.200 0.000 0.761 19 P CB 0.825 32.620 31.700 0.158 0.000 0.795 20 G N 2.447 111.312 108.800 0.109 0.000 2.234 20 G HA2 -0.232 3.728 3.960 0.000 0.000 0.235 20 G HA3 -0.232 3.728 3.960 0.000 0.000 0.235 20 G C 0.166 175.066 174.900 0.000 0.000 0.997 20 G CA 0.191 45.362 45.100 0.118 0.000 0.623 20 G HN 0.709 nan 8.290 nan 0.000 0.514 21 D N 1.662 121.856 120.400 -0.345 0.000 2.389 21 D HA 0.435 5.075 4.640 0.000 0.000 0.263 21 D C 1.729 177.882 176.300 -0.244 0.000 1.255 21 D CA 1.158 54.798 54.000 -0.600 0.000 0.914 21 D CB 0.613 40.676 40.800 -1.229 0.000 1.116 21 D HN 0.429 nan 8.370 nan 0.000 0.502 22 T N 0.087 114.568 114.554 -0.122 0.000 3.056 22 T HA 0.205 4.555 4.350 0.000 0.000 0.243 22 T C 1.474 176.145 174.700 -0.049 0.000 0.995 22 T CA 0.168 62.231 62.100 -0.062 0.000 1.091 22 T CB 0.118 68.971 68.868 -0.024 0.000 0.990 22 T HN 0.304 nan 8.240 nan 0.000 0.464 23 G N 2.552 111.331 108.800 -0.035 0.000 3.959 23 G HA2 0.431 4.391 3.960 0.000 0.000 0.298 23 G HA3 0.431 4.391 3.960 0.000 0.000 0.298 23 G C 0.252 175.148 174.900 -0.005 0.000 1.211 23 G CA -0.183 44.907 45.100 -0.017 0.000 1.001 23 G HN 0.668 nan 8.290 nan 0.000 0.561 24 S N -1.208 114.478 115.700 -0.023 0.000 2.617 24 S HA 0.292 4.762 4.470 0.000 0.000 0.269 24 S C 1.561 176.183 174.600 0.036 0.000 1.292 24 S CA 0.305 58.512 58.200 0.012 0.000 1.010 24 S CB 1.450 64.636 63.200 -0.022 0.000 0.944 24 S HN 0.017 nan 8.310 nan 0.000 0.536 25 T N 1.970 116.575 114.554 0.085 0.000 2.624 25 T HA -0.169 4.181 4.350 0.000 0.000 0.268 25 T C 1.563 176.305 174.700 0.070 0.000 1.041 25 T CA 2.313 64.476 62.100 0.106 0.000 1.159 25 T CB -0.702 68.278 68.868 0.188 0.000 0.863 25 T HN 0.796 nan 8.240 nan 0.000 0.434 26 E N 0.321 120.568 120.200 0.078 0.000 2.023 26 E HA -0.115 4.235 4.350 0.000 0.000 0.196 26 E C 2.380 178.991 176.600 0.019 0.000 1.003 26 E CA 1.153 57.605 56.400 0.088 0.000 0.809 26 E CB -0.594 29.200 29.700 0.157 0.000 0.755 26 E HN 0.234 nan 8.360 nan 0.000 0.449 27 V N 1.025 120.951 119.914 0.020 0.000 2.250 27 V HA -0.390 3.730 4.120 0.000 0.000 0.250 27 V C 2.288 178.324 176.094 -0.096 0.000 1.060 27 V CA 2.309 64.591 62.300 -0.031 0.000 1.030 27 V CB -0.771 31.035 31.823 -0.029 0.000 0.643 27 V HN 0.324 nan 8.190 nan 0.000 0.445 28 Q N -0.427 119.340 119.800 -0.055 0.000 1.985 28 Q HA -0.216 4.124 4.340 0.000 0.000 0.207 28 Q C 2.357 178.305 176.000 -0.086 0.000 0.996 28 Q CA 2.364 58.133 55.803 -0.057 0.000 0.851 28 Q CB -0.572 28.152 28.738 -0.023 0.000 0.921 28 Q HN 0.559 nan 8.270 nan 0.000 0.418 29 V N 1.213 121.084 119.914 -0.071 0.000 2.317 29 V HA -0.358 3.762 4.120 0.000 0.000 0.251 29 V C 2.262 178.243 176.094 -0.189 0.000 1.065 29 V CA 1.935 64.183 62.300 -0.086 0.000 1.049 29 V CB -1.248 30.550 31.823 -0.041 0.000 0.651 29 V HN 0.463 nan 8.190 nan 0.000 0.450 30 A N -0.067 122.545 122.820 -0.346 0.000 1.834 30 A HA -0.179 4.141 4.320 0.000 0.000 0.216 30 A C 2.118 179.497 177.584 -0.343 0.000 1.203 30 A CA 2.000 53.671 52.037 -0.609 0.000 0.621 30 A CB -0.790 17.471 19.000 -1.232 0.000 0.841 30 A HN 0.369 nan 8.150 nan 0.000 0.446 31 L N -0.341 120.732 121.223 -0.250 0.000 2.010 31 L HA -0.243 4.097 4.340 0.000 0.000 0.219 31 L C 2.613 179.416 176.870 -0.112 0.000 1.077 31 L CA 1.766 56.519 54.840 -0.145 0.000 0.773 31 L CB -1.235 40.764 42.059 -0.100 0.000 0.892 31 L HN 0.433 nan 8.230 nan 0.000 0.436 32 L N -1.294 119.868 121.223 -0.102 0.000 2.013 32 L HA -0.304 4.036 4.340 0.000 0.000 0.212 32 L C 2.358 179.186 176.870 -0.071 0.000 1.073 32 L CA 1.987 56.784 54.840 -0.072 0.000 0.753 32 L CB -0.708 41.316 42.059 -0.057 0.000 0.890 32 L HN 0.349 nan 8.230 nan 0.000 0.432 33 T N 0.062 114.559 114.554 -0.095 0.000 2.803 33 T HA -0.240 4.110 4.350 0.000 0.000 0.269 33 T C 1.865 176.526 174.700 -0.064 0.000 1.052 33 T CA 1.099 63.152 62.100 -0.078 0.000 1.136 33 T CB -0.224 68.582 68.868 -0.104 0.000 0.864 33 T HN 0.245 nan 8.240 nan 0.000 0.467 34 L N 0.717 121.891 121.223 -0.081 0.000 1.994 34 L HA -0.158 4.182 4.340 0.000 0.000 0.208 34 L C 2.841 179.691 176.870 -0.035 0.000 1.071 34 L CA 1.708 56.515 54.840 -0.055 0.000 0.745 34 L CB -0.268 41.753 42.059 -0.063 0.000 0.892 34 L HN 0.238 nan 8.230 nan 0.000 0.431 35 R N -0.063 120.414 120.500 -0.040 0.000 2.082 35 R HA -0.205 4.135 4.340 0.000 0.000 0.234 35 R C 2.188 178.478 176.300 -0.015 0.000 1.136 35 R CA 1.823 57.905 56.100 -0.029 0.000 0.935 35 R CB -0.664 29.615 30.300 -0.035 0.000 0.842 35 R HN 0.363 nan 8.270 nan 0.000 0.430 36 I N 1.406 121.965 120.570 -0.018 0.000 2.145 36 I HA -0.383 3.787 4.170 0.000 0.000 0.244 36 I C 1.870 177.995 176.117 0.012 0.000 1.075 36 I CA 1.771 63.069 61.300 -0.004 0.000 1.332 36 I CB -0.528 37.466 38.000 -0.010 0.000 1.033 36 I HN 0.325 nan 8.210 nan 0.000 0.410 37 N N 0.086 118.789 118.700 0.005 0.000 2.080 37 N HA -0.210 4.530 4.740 0.000 0.000 0.189 37 N C 1.989 177.517 175.510 0.030 0.000 1.036 37 N CA 0.950 54.010 53.050 0.017 0.000 0.846 37 N CB -0.146 38.346 38.487 0.007 0.000 1.015 37 N HN 0.183 nan 8.380 nan 0.000 0.423 38 R N 1.230 121.742 120.500 0.020 0.000 2.096 38 R HA -0.104 4.236 4.340 0.000 0.000 0.240 38 R C 2.188 178.522 176.300 0.057 0.000 1.139 38 R CA 1.067 57.184 56.100 0.028 0.000 0.952 38 R CB -0.442 29.860 30.300 0.004 0.000 0.854 38 R HN 0.228 nan 8.270 nan 0.000 0.436 39 L N 0.157 121.410 121.223 0.050 0.000 2.056 39 L HA -0.110 4.230 4.340 0.000 0.000 0.207 39 L C 1.776 178.732 176.870 0.144 0.000 1.078 39 L CA 2.029 56.924 54.840 0.091 0.000 0.749 39 L CB -0.896 41.194 42.059 0.052 0.000 0.901 39 L HN 0.269 nan 8.230 nan 0.000 0.433 40 S N 0.096 115.854 115.700 0.097 0.000 2.370 40 S HA -0.221 4.249 4.470 0.000 0.000 0.226 40 S C 1.736 176.393 174.600 0.095 0.000 1.033 40 S CA 1.583 59.839 58.200 0.094 0.000 1.011 40 S CB -0.108 63.130 63.200 0.064 0.000 0.852 40 S HN 0.434 nan 8.310 nan 0.000 0.457 41 E N 0.604 120.861 120.200 0.095 0.000 2.072 41 E HA -0.143 4.207 4.350 0.000 0.000 0.191 41 E C 1.803 178.479 176.600 0.127 0.000 0.985 41 E CA 1.229 57.683 56.400 0.089 0.000 0.801 41 E CB -0.341 29.405 29.700 0.078 0.000 0.750 41 E HN 0.667 nan 8.360 nan 0.000 0.452 42 H N 0.003 119.118 119.070 0.074 0.000 2.352 42 H HA -0.080 4.476 4.556 0.000 0.000 0.299 42 H C 1.769 177.201 175.328 0.174 0.000 1.097 42 H CA 1.988 58.105 56.048 0.115 0.000 1.311 42 H CB -0.245 29.544 29.762 0.046 0.000 1.377 42 H HN 0.173 nan 8.280 nan 0.000 0.504 43 L N -0.027 121.193 121.223 -0.004 0.000 2.141 43 L HA -0.107 4.233 4.340 0.000 0.000 0.209 43 L C 2.456 179.303 176.870 -0.038 0.000 1.094 43 L CA 1.283 56.090 54.840 -0.054 0.000 0.763 43 L CB -0.396 41.709 42.059 0.077 0.000 0.908 43 L HN 0.268 nan 8.230 nan 0.000 0.437 44 K N -0.087 120.311 120.400 -0.004 0.000 2.103 44 K HA -0.144 4.176 4.320 0.000 0.000 0.207 44 K C 1.999 178.565 176.600 -0.057 0.000 1.048 44 K CA 1.198 57.475 56.287 -0.016 0.000 0.930 44 K CB -0.174 32.327 32.500 0.002 0.000 0.716 44 K HN 0.132 nan 8.250 nan 0.000 0.444 45 V N 0.445 120.313 119.914 -0.077 0.000 2.249 45 V HA -0.162 3.958 4.120 0.000 0.000 0.239 45 V C 0.530 176.435 176.094 -0.316 0.000 1.038 45 V CA 1.333 63.516 62.300 -0.196 0.000 1.005 45 V CB -0.475 31.221 31.823 -0.212 0.000 0.646 45 V HN 0.281 nan 8.190 nan 0.000 0.455 46 H N 0.789 119.709 119.070 -0.250 0.000 2.820 46 H HA 0.264 4.820 4.556 0.000 0.000 0.248 46 H C 1.014 176.212 175.328 -0.215 0.000 1.714 46 H CA -0.219 55.682 56.048 -0.244 0.000 1.334 46 H CB -0.342 29.218 29.762 -0.337 0.000 1.693 46 H HN 0.344 nan 8.280 nan 0.000 0.548 47 K N 0.896 121.249 120.400 -0.078 0.000 2.442 47 K HA -0.082 4.238 4.320 0.000 0.000 0.198 47 K C 1.130 177.666 176.600 -0.106 0.000 1.044 47 K CA 0.721 56.971 56.287 -0.063 0.000 0.948 47 K CB 0.259 32.734 32.500 -0.042 0.000 0.762 47 K HN 0.195 nan 8.250 nan 0.000 0.472 48 K N 0.862 121.162 120.400 -0.168 0.000 2.393 48 K HA -0.021 4.299 4.320 0.000 0.000 0.193 48 K C 0.340 176.602 176.600 -0.564 0.000 1.026 48 K CA 0.402 56.452 56.287 -0.395 0.000 1.064 48 K CB 0.158 32.545 32.500 -0.188 0.000 0.833 48 K HN 0.040 nan 8.250 nan 0.000 0.521 49 D N 1.536 121.791 120.400 -0.241 0.000 2.885 49 D HA -0.051 4.589 4.640 0.000 0.000 0.234 49 D C 0.996 177.309 176.300 0.021 0.000 1.129 49 D CA 0.139 54.092 54.000 -0.080 0.000 0.991 49 D CB -0.121 40.696 40.800 0.029 0.000 1.137 49 D HN 0.096 nan 8.370 nan 0.000 0.459 50 H N 0.353 119.518 119.070 0.158 0.000 2.357 50 H HA -0.174 4.382 4.556 0.000 0.000 0.296 50 H C 1.342 176.770 175.328 0.167 0.000 1.108 50 H CA 1.488 57.618 56.048 0.137 0.000 1.273 50 H CB -0.420 29.375 29.762 0.055 0.000 1.367 50 H HN 0.532 nan 8.280 nan 0.000 0.498 51 H N 0.432 119.611 119.070 0.183 0.000 2.265 51 H HA -0.113 4.443 4.556 0.000 0.000 0.295 51 H C 2.594 177.986 175.328 0.108 0.000 1.084 51 H CA 1.822 57.943 56.048 0.122 0.000 1.261 51 H CB -0.343 29.462 29.762 0.073 0.000 1.360 51 H HN 0.167 nan 8.280 nan 0.000 0.487 52 S N -0.578 115.268 115.700 0.243 0.000 2.374 52 S HA -0.257 4.213 4.470 0.000 0.000 0.227 52 S C 2.053 176.747 174.600 0.156 0.000 1.037 52 S CA 1.337 59.637 58.200 0.167 0.000 1.024 52 S CB -0.418 62.897 63.200 0.191 0.000 0.861 52 S HN 0.619 nan 8.310 nan 0.000 0.456 53 H N 1.421 120.563 119.070 0.118 0.000 2.489 53 H HA -0.071 4.485 4.556 0.000 0.000 0.295 53 H C 2.348 177.711 175.328 0.059 0.000 1.082 53 H CA 1.649 57.753 56.048 0.094 0.000 1.295 53 H CB -0.008 29.824 29.762 0.116 0.000 1.380 53 H HN 0.273 nan 8.280 nan 0.000 0.548 54 R N 0.415 120.897 120.500 -0.030 0.000 2.073 54 R HA -0.062 4.278 4.340 0.000 0.000 0.234 54 R C 2.725 178.956 176.300 -0.114 0.000 1.134 54 R CA 1.670 57.715 56.100 -0.091 0.000 0.952 54 R CB -0.931 29.355 30.300 -0.022 0.000 0.850 54 R HN 0.324 nan 8.270 nan 0.000 0.433 55 G N 1.304 110.073 108.800 -0.052 0.000 2.459 55 G HA2 -0.308 3.652 3.960 0.000 0.000 0.217 55 G HA3 -0.308 3.652 3.960 0.000 0.000 0.217 55 G C 1.315 176.169 174.900 -0.077 0.000 1.183 55 G CA 0.962 46.035 45.100 -0.044 0.000 0.776 55 G HN 0.359 nan 8.290 nan 0.000 0.552 56 L N 0.171 121.336 121.223 -0.095 0.000 1.997 56 L HA -0.123 4.217 4.340 0.000 0.000 0.216 56 L C 2.616 179.403 176.870 -0.138 0.000 1.074 56 L CA 1.868 56.648 54.840 -0.100 0.000 0.763 56 L CB -0.812 41.190 42.059 -0.095 0.000 0.890 56 L HN 0.169 nan 8.230 nan 0.000 0.434 57 L N -0.980 120.092 121.223 -0.252 0.000 2.043 57 L HA -0.276 4.064 4.340 0.000 0.000 0.212 57 L C 2.503 179.314 176.870 -0.098 0.000 1.075 57 L CA 2.322 57.047 54.840 -0.192 0.000 0.752 57 L CB -0.537 41.378 42.059 -0.240 0.000 0.891 57 L HN 0.383 nan 8.230 nan 0.000 0.432 58 M N -2.374 117.174 119.600 -0.087 0.000 2.132 58 M HA -0.241 4.239 4.480 0.000 0.000 0.263 58 M C 2.258 178.533 176.300 -0.042 0.000 1.065 58 M CA 1.721 56.988 55.300 -0.054 0.000 1.122 58 M CB -0.362 32.211 32.600 -0.046 0.000 1.365 58 M HN 0.240 nan 8.290 nan 0.000 0.411 59 M N -0.418 119.156 119.600 -0.043 0.000 2.059 59 M HA -0.182 4.298 4.480 0.000 0.000 0.259 59 M C 2.250 178.534 176.300 -0.026 0.000 1.072 59 M CA 1.362 56.643 55.300 -0.033 0.000 1.117 59 M CB -0.738 31.843 32.600 -0.032 0.000 1.320 59 M HN 0.069 nan 8.290 nan 0.000 0.408 60 V N 0.791 120.688 119.914 -0.028 0.000 2.370 60 V HA -0.283 3.837 4.120 0.000 0.000 0.252 60 V C 2.486 178.575 176.094 -0.008 0.000 1.068 60 V CA 2.308 64.599 62.300 -0.015 0.000 1.061 60 V CB -1.545 30.268 31.823 -0.016 0.000 0.656 60 V HN 0.699 nan 8.190 nan 0.000 0.455 61 G N -1.549 107.241 108.800 -0.016 0.000 2.404 61 G HA2 -0.288 3.672 3.960 0.000 0.000 0.214 61 G HA3 -0.288 3.672 3.960 0.000 0.000 0.214 61 G C 1.441 176.338 174.900 -0.005 0.000 1.189 61 G CA 0.823 45.918 45.100 -0.009 0.000 0.789 61 G HN 0.476 nan 8.290 nan 0.000 0.533 62 Q N 0.588 120.380 119.800 -0.012 0.000 2.152 62 Q HA -0.110 4.230 4.340 0.000 0.000 0.206 62 Q C 2.430 178.430 176.000 -0.000 0.000 0.985 62 Q CA 1.936 57.732 55.803 -0.011 0.000 0.863 62 Q CB -0.387 28.340 28.738 -0.019 0.000 0.904 62 Q HN 0.543 nan 8.270 nan 0.000 0.422 63 R N -0.617 119.883 120.500 0.001 0.000 2.070 63 R HA -0.082 4.258 4.340 0.000 0.000 0.233 63 R C 2.330 178.651 176.300 0.036 0.000 1.137 63 R CA 1.592 57.700 56.100 0.013 0.000 0.945 63 R CB -0.093 30.209 30.300 0.004 0.000 0.845 63 R HN 0.226 nan 8.270 nan 0.000 0.430 64 R N 0.029 120.549 120.500 0.033 0.000 2.112 64 R HA -0.200 4.140 4.340 0.000 0.000 0.242 64 R C 2.465 178.795 176.300 0.050 0.000 1.137 64 R CA 2.230 58.358 56.100 0.045 0.000 0.944 64 R CB -0.438 29.880 30.300 0.031 0.000 0.857 64 R HN 0.269 nan 8.270 nan 0.000 0.435 65 R N 0.647 121.167 120.500 0.034 0.000 2.097 65 R HA -0.174 4.166 4.340 0.000 0.000 0.236 65 R C 2.466 178.807 176.300 0.069 0.000 1.135 65 R CA 1.839 57.959 56.100 0.035 0.000 0.934 65 R CB -0.728 29.577 30.300 0.009 0.000 0.846 65 R HN 0.206 nan 8.270 nan 0.000 0.431 66 L N 0.675 121.940 121.223 0.070 0.000 1.970 66 L HA -0.241 4.099 4.340 0.000 0.000 0.212 66 L C 2.588 179.563 176.870 0.176 0.000 1.071 66 L CA 1.474 56.389 54.840 0.125 0.000 0.751 66 L CB -0.768 41.343 42.059 0.087 0.000 0.889 66 L HN 0.238 nan 8.230 nan 0.000 0.432 67 L N -0.366 120.944 121.223 0.145 0.000 2.021 67 L HA -0.298 4.042 4.340 0.000 0.000 0.215 67 L C 2.877 179.806 176.870 0.098 0.000 1.074 67 L CA 1.639 56.596 54.840 0.195 0.000 0.760 67 L CB -0.682 41.521 42.059 0.240 0.000 0.889 67 L HN 0.349 nan 8.230 nan 0.000 0.433 68 R N -0.613 119.925 120.500 0.063 0.000 2.091 68 R HA -0.265 4.075 4.340 0.000 0.000 0.238 68 R C 2.517 178.816 176.300 -0.002 0.000 1.136 68 R CA 1.996 58.088 56.100 -0.014 0.000 0.959 68 R CB -0.523 29.789 30.300 0.021 0.000 0.856 68 R HN 0.321 nan 8.270 nan 0.000 0.437 69 Y N 0.942 121.216 120.300 -0.043 0.000 2.145 69 Y HA -0.242 4.308 4.550 0.000 0.000 0.286 69 Y C 2.013 177.891 175.900 -0.037 0.000 1.145 69 Y CA 1.527 59.607 58.100 -0.034 0.000 1.148 69 Y CB -0.519 37.935 38.460 -0.009 0.000 0.981 69 Y HN 0.090 nan 8.280 nan 0.000 0.507 70 L N 1.144 122.279 121.223 -0.147 0.000 1.970 70 L HA -0.273 4.067 4.340 0.000 0.000 0.212 70 L C 2.412 179.133 176.870 -0.248 0.000 1.071 70 L CA 2.779 57.485 54.840 -0.224 0.000 0.751 70 L CB -1.512 40.586 42.059 0.064 0.000 0.889 70 L HN 0.614 nan 8.230 nan 0.000 0.432 71 Q N -0.302 119.304 119.800 -0.325 0.000 2.308 71 Q HA -0.241 4.100 4.340 0.000 0.000 0.209 71 Q C 2.092 177.885 176.000 -0.346 0.000 0.985 71 Q CA 1.757 57.209 55.803 -0.586 0.000 0.881 71 Q CB -0.484 27.409 28.738 -1.408 0.000 0.917 71 Q HN 0.402 nan 8.270 nan 0.000 0.443 72 R N -0.595 119.736 120.500 -0.281 0.000 2.280 72 R HA 0.018 4.358 4.340 0.000 0.000 0.195 72 R C 0.682 176.863 176.300 -0.199 0.000 0.935 72 R CA 0.669 56.652 56.100 -0.195 0.000 1.033 72 R CB 0.446 30.672 30.300 -0.124 0.000 0.964 72 R HN 0.325 nan 8.270 nan 0.000 0.489 73 E N -0.407 119.617 120.200 -0.293 0.000 2.330 73 E HA 0.045 4.395 4.350 0.000 0.000 0.200 73 E C -0.289 176.213 176.600 -0.163 0.000 0.922 73 E CA 0.340 56.578 56.400 -0.269 0.000 0.935 73 E CB 0.713 30.113 29.700 -0.501 0.000 0.917 73 E HN 0.134 nan 8.360 nan 0.000 0.491 74 D N 0.236 120.552 120.400 -0.139 0.000 2.934 74 D HA 0.069 4.709 4.640 0.000 0.000 0.249 74 D C -2.120 174.178 176.300 -0.004 0.000 1.293 74 D CA -1.385 52.582 54.000 -0.056 0.000 0.812 74 D CB 1.044 41.822 40.800 -0.037 0.000 1.439 74 D HN -0.187 nan 8.370 nan 0.000 0.555 75 P HA -0.212 nan 4.420 nan 0.000 0.220 75 P C 0.979 178.367 177.300 0.147 0.000 1.142 75 P CA 1.043 64.173 63.100 0.050 0.000 0.801 75 P CB 0.746 32.450 31.700 0.007 0.000 0.764 76 E N 0.980 121.232 120.200 0.087 0.000 2.022 76 E HA -0.079 4.271 4.350 0.000 0.000 0.190 76 E C 2.274 178.922 176.600 0.081 0.000 0.973 76 E CA 1.011 57.455 56.400 0.073 0.000 0.816 76 E CB -0.784 28.940 29.700 0.039 0.000 0.781 76 E HN -0.006 nan 8.360 nan 0.000 0.456 77 R N -0.569 119.974 120.500 0.072 0.000 2.154 77 R HA -0.224 4.116 4.340 0.000 0.000 0.248 77 R C 2.349 178.709 176.300 0.101 0.000 1.155 77 R CA 1.590 57.733 56.100 0.071 0.000 0.979 77 R CB -0.757 29.581 30.300 0.065 0.000 0.869 77 R HN 0.312 nan 8.270 nan 0.000 0.452 78 Y N 1.797 122.095 120.300 -0.002 0.000 2.034 78 Y HA -0.275 4.275 4.550 0.000 0.000 0.269 78 Y C 2.306 178.215 175.900 0.014 0.000 1.125 78 Y CA 1.592 59.693 58.100 0.002 0.000 1.097 78 Y CB -0.478 37.974 38.460 -0.013 0.000 0.978 78 Y HN -0.167 nan 8.280 nan 0.000 0.480 79 R N 0.404 120.828 120.500 -0.127 0.000 2.153 79 R HA -0.273 4.067 4.340 0.000 0.000 0.252 79 R C 2.459 178.667 176.300 -0.153 0.000 1.158 79 R CA 1.540 57.512 56.100 -0.213 0.000 0.975 79 R CB -0.907 29.377 30.300 -0.027 0.000 0.871 79 R HN 0.535 nan 8.270 nan 0.000 0.450 80 A N 1.302 124.083 122.820 -0.064 0.000 1.851 80 A HA -0.174 4.146 4.320 0.000 0.000 0.216 80 A C 2.179 179.743 177.584 -0.033 0.000 1.195 80 A CA 1.306 53.322 52.037 -0.035 0.000 0.622 80 A CB -0.740 18.259 19.000 -0.002 0.000 0.831 80 A HN 0.332 nan 8.150 nan 0.000 0.444 81 L N -0.327 120.887 121.223 -0.015 0.000 2.042 81 L HA -0.212 4.128 4.340 0.000 0.000 0.210 81 L C 2.474 179.334 176.870 -0.017 0.000 1.076 81 L CA 1.696 56.561 54.840 0.041 0.000 0.749 81 L CB -0.307 41.789 42.059 0.061 0.000 0.893 81 L HN 0.485 nan 8.230 nan 0.000 0.432 82 I N -0.405 120.066 120.570 -0.165 0.000 2.099 82 I HA -0.330 3.840 4.170 0.000 0.000 0.239 82 I C 2.526 178.591 176.117 -0.088 0.000 1.066 82 I CA 1.460 62.651 61.300 -0.182 0.000 1.324 82 I CB -0.449 37.341 38.000 -0.350 0.000 1.037 82 I HN 0.313 nan 8.210 nan 0.000 0.401 83 E N 1.589 121.735 120.200 -0.091 0.000 2.065 83 E HA -0.295 4.055 4.350 0.000 0.000 0.201 83 E C 2.048 178.643 176.600 -0.007 0.000 1.016 83 E CA 1.895 58.268 56.400 -0.046 0.000 0.818 83 E CB -0.184 29.489 29.700 -0.045 0.000 0.749 83 E HN 0.243 nan 8.360 nan 0.000 0.453 84 K N -0.350 120.061 120.400 0.019 0.000 1.978 84 K HA -0.089 4.231 4.320 0.000 0.000 0.214 84 K C 2.266 178.938 176.600 0.121 0.000 1.049 84 K CA 1.656 57.982 56.287 0.065 0.000 0.939 84 K CB -0.377 32.179 32.500 0.092 0.000 0.721 84 K HN 0.180 nan 8.250 nan 0.000 0.441 85 L N 0.066 121.377 121.223 0.147 0.000 2.353 85 L HA -0.058 4.282 4.340 0.000 0.000 0.220 85 L C 0.834 177.725 176.870 0.035 0.000 1.133 85 L CA 0.776 55.672 54.840 0.093 0.000 0.798 85 L CB -0.612 41.461 42.059 0.023 0.000 0.922 85 L HN 0.673 nan 8.230 nan 0.000 0.445 86 G N 1.134 109.943 108.800 0.016 0.000 2.351 86 G HA2 -0.263 3.697 3.960 0.000 0.000 0.297 86 G HA3 -0.263 3.697 3.960 0.000 0.000 0.297 86 G C -0.033 174.862 174.900 -0.008 0.000 1.054 86 G CA 0.196 45.296 45.100 0.001 0.000 1.123 86 G HN 0.307 nan 8.290 nan 0.000 0.512 87 I N -0.885 119.671 120.570 -0.024 0.000 3.861 87 I HA 0.675 4.845 4.170 0.000 0.000 0.262 87 I C 1.423 177.527 176.117 -0.021 0.000 1.269 87 I CA -1.375 59.913 61.300 -0.020 0.000 1.140 87 I CB 0.743 38.728 38.000 -0.024 0.000 1.424 87 I HN 0.344 nan 8.210 nan 0.000 0.527 88 R N -0.115 120.383 120.500 -0.004 0.000 3.995 88 R HA -0.138 4.202 4.340 0.000 0.000 0.396 88 R C -0.323 175.985 176.300 0.013 0.000 0.241 88 R CA 0.934 57.040 56.100 0.011 0.000 1.272 88 R CB -1.889 28.409 30.300 -0.002 0.000 1.078 88 R HN 1.011 nan 8.270 nan 0.000 0.526 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 45.109 45.100 0.015 0.000 0.502 89 G HN 0.000 nan 8.290 nan 0.000 0.925