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 3i1o_1_S DATA FIRST_RESID 2 DATA SEQUENCE RSLKKGPFID LHLLKKVEKA VESGDKKPLR TWSRRSTIFP NMIGLTIAVH DATA SEQUENCE NGRQHVPVFV TDEMVGHKLG EFAPTRTYR 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 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.304 176.300 0.007 0.000 0.893 2 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 2 R CB 0.000 30.292 30.300 -0.013 0.000 0.687 3 S N 2.273 117.977 115.700 0.007 0.000 2.406 3 S HA -0.020 4.450 4.470 -0.000 0.000 0.211 3 S C 1.347 175.954 174.600 0.011 0.000 1.045 3 S CA 0.775 58.980 58.200 0.008 0.000 1.058 3 S CB -0.387 62.819 63.200 0.010 0.000 1.044 3 S HN 0.129 nan 8.310 nan 0.000 0.413 4 L N 2.255 123.489 121.223 0.018 0.000 2.498 4 L HA 0.301 4.641 4.340 -0.000 0.000 0.159 4 L C 1.251 178.132 176.870 0.019 0.000 0.961 4 L CA 0.649 55.499 54.840 0.016 0.000 1.333 4 L CB -0.271 41.805 42.059 0.027 0.000 1.855 4 L HN 0.572 nan 8.230 nan 0.000 0.451 5 K N -0.753 119.660 120.400 0.021 0.000 2.989 5 K HA 0.424 4.744 4.320 -0.000 0.000 0.260 5 K C -0.714 175.900 176.600 0.024 0.000 0.982 5 K CA -0.609 55.689 56.287 0.019 0.000 1.553 5 K CB -0.567 31.941 32.500 0.013 0.000 3.152 5 K HN -0.132 nan 8.250 nan 0.000 0.970 6 K N 0.710 121.122 120.400 0.020 0.000 2.339 6 K HA 0.465 4.785 4.320 -0.000 0.000 0.286 6 K C -0.173 176.436 176.600 0.014 0.000 1.050 6 K CA 1.021 57.318 56.287 0.017 0.000 0.956 6 K CB 0.249 32.757 32.500 0.013 0.000 0.990 6 K HN 0.798 nan 8.250 nan 0.000 0.475 7 G N 4.536 113.341 108.800 0.007 0.000 2.883 7 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.219 7 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.219 7 G C -2.250 172.628 174.900 -0.036 0.000 0.908 7 G CA -1.218 43.869 45.100 -0.022 0.000 0.978 7 G HN 0.398 nan 8.290 nan 0.000 0.365 8 P HA 0.136 nan 4.420 nan 0.000 0.257 8 P C 0.730 177.977 177.300 -0.089 0.000 1.162 8 P CA 0.022 63.075 63.100 -0.078 0.000 0.762 8 P CB 0.180 31.744 31.700 -0.227 0.000 0.753 9 F N 5.093 124.979 119.950 -0.106 0.000 2.650 9 F HA 0.127 4.654 4.527 0.000 0.000 0.355 9 F C 0.049 175.773 175.800 -0.127 0.000 1.163 9 F CA 0.496 58.439 58.000 -0.095 0.000 1.374 9 F CB 0.202 39.167 39.000 -0.059 0.000 1.065 9 F HN 0.185 nan 8.300 nan 0.000 0.616 10 I N 2.221 121.940 120.570 -1.418 0.000 3.102 10 I HA 0.378 4.548 4.170 -0.000 0.000 0.310 10 I C -1.364 173.952 176.117 -1.335 0.000 1.246 10 I CA -0.897 59.703 61.300 -1.168 0.000 0.979 10 I CB 1.925 39.575 38.000 -0.583 0.000 1.267 10 I HN 0.399 nan 8.210 nan 0.000 0.451 11 D N 1.544 121.482 120.400 -0.770 0.000 2.272 11 D HA 0.385 5.025 4.640 -0.000 0.000 0.247 11 D C 0.656 176.733 176.300 -0.371 0.000 0.990 11 D CA -0.733 52.980 54.000 -0.480 0.000 0.931 11 D CB 1.581 42.115 40.800 -0.442 0.000 1.195 11 D HN 0.435 nan 8.370 nan 0.000 0.477 12 L N 1.757 122.855 121.223 -0.208 0.000 2.095 12 L HA -0.092 4.248 4.340 -0.000 0.000 0.204 12 L C 1.957 178.764 176.870 -0.106 0.000 1.080 12 L CA 1.638 56.408 54.840 -0.116 0.000 0.759 12 L CB -0.681 41.372 42.059 -0.010 0.000 0.914 12 L HN 0.631 nan 8.230 nan 0.000 0.439 13 H N 0.307 119.363 119.070 -0.023 0.000 2.491 13 H HA -0.111 4.445 4.556 -0.000 0.000 0.290 13 H C 2.013 177.335 175.328 -0.010 0.000 1.050 13 H CA 1.376 57.420 56.048 -0.007 0.000 1.309 13 H CB -0.598 29.171 29.762 0.012 0.000 1.392 13 H HN 0.459 nan 8.280 nan 0.000 0.554 14 L N -0.231 120.743 121.223 -0.416 0.000 2.240 14 L HA 0.080 4.420 4.340 -0.000 0.000 0.211 14 L C 2.512 179.303 176.870 -0.132 0.000 1.106 14 L CA 0.975 55.678 54.840 -0.228 0.000 0.793 14 L CB -1.011 40.868 42.059 -0.299 0.000 0.927 14 L HN 0.201 nan 8.230 nan 0.000 0.446 15 L N -0.005 121.132 121.223 -0.142 0.000 2.131 15 L HA -0.094 4.246 4.340 -0.000 0.000 0.210 15 L C 1.716 178.559 176.870 -0.047 0.000 1.092 15 L CA 1.406 56.189 54.840 -0.094 0.000 0.759 15 L CB -0.287 41.714 42.059 -0.096 0.000 0.903 15 L HN 0.286 nan 8.230 nan 0.000 0.435 16 K N -0.258 120.129 120.400 -0.022 0.000 2.627 16 K HA 0.065 4.385 4.320 -0.000 0.000 0.212 16 K C 0.525 177.137 176.600 0.019 0.000 1.041 16 K CA -0.152 56.140 56.287 0.007 0.000 1.205 16 K CB 0.267 32.785 32.500 0.029 0.000 0.936 16 K HN 0.209 nan 8.250 nan 0.000 0.489 17 K N -0.784 119.619 120.400 0.004 0.000 2.567 17 K HA 0.058 4.378 4.320 -0.000 0.000 0.199 17 K C 1.556 178.155 176.600 -0.001 0.000 1.412 17 K CA 0.191 56.487 56.287 0.016 0.000 1.020 17 K CB -0.118 32.400 32.500 0.031 0.000 1.487 17 K HN -0.020 nan 8.250 nan 0.000 0.531 18 V N 2.225 122.128 119.914 -0.019 0.000 2.878 18 V HA -0.004 4.116 4.120 -0.000 0.000 0.250 18 V C 0.867 176.950 176.094 -0.018 0.000 1.075 18 V CA 1.277 63.564 62.300 -0.022 0.000 1.096 18 V CB 0.118 31.921 31.823 -0.034 0.000 0.724 18 V HN 0.175 nan 8.190 nan 0.000 0.467 19 E N 0.153 120.341 120.200 -0.020 0.000 2.494 19 E HA -0.012 4.338 4.350 -0.000 0.000 0.193 19 E C 1.570 178.166 176.600 -0.007 0.000 1.074 19 E CA 0.079 56.469 56.400 -0.016 0.000 0.867 19 E CB 0.187 29.874 29.700 -0.021 0.000 0.924 19 E HN 0.480 nan 8.360 nan 0.000 0.502 20 K N 0.485 120.883 120.400 -0.003 0.000 2.348 20 K HA 0.169 4.489 4.320 -0.000 0.000 0.194 20 K C 1.445 178.047 176.600 0.003 0.000 1.052 20 K CA 0.523 56.812 56.287 0.003 0.000 1.004 20 K CB 0.407 32.913 32.500 0.010 0.000 0.873 20 K HN 0.012 nan 8.250 nan 0.000 0.523 21 A N 1.183 124.003 122.820 -0.000 0.000 2.235 21 A HA 0.068 4.388 4.320 -0.000 0.000 0.208 21 A C 1.887 179.470 177.584 -0.001 0.000 1.172 21 A CA 0.430 52.467 52.037 -0.000 0.000 0.786 21 A CB -0.180 18.817 19.000 -0.004 0.000 0.804 21 A HN 0.062 nan 8.150 nan 0.000 0.479 22 V N 0.007 119.920 119.914 -0.003 0.000 2.232 22 V HA -0.136 3.984 4.120 -0.000 0.000 0.239 22 V C 1.377 177.471 176.094 -0.000 0.000 1.040 22 V CA 1.812 64.110 62.300 -0.003 0.000 0.996 22 V CB -0.638 31.182 31.823 -0.004 0.000 0.638 22 V HN 0.540 nan 8.190 nan 0.000 0.453 23 E N -0.453 119.747 120.200 0.000 0.000 2.354 23 E HA 0.246 4.596 4.350 -0.000 0.000 0.252 23 E C 0.837 177.439 176.600 0.004 0.000 1.330 23 E CA 0.280 56.681 56.400 0.002 0.000 1.658 23 E CB 0.712 30.413 29.700 0.001 0.000 1.460 23 E HN 0.399 nan 8.360 nan 0.000 0.435 24 S N -1.072 114.631 115.700 0.004 0.000 3.608 24 S HA 0.604 5.074 4.470 -0.000 0.000 0.234 24 S C 0.694 175.298 174.600 0.007 0.000 1.077 24 S CA 0.482 58.686 58.200 0.006 0.000 0.827 24 S CB 0.338 63.542 63.200 0.008 0.000 0.964 24 S HN 0.442 nan 8.310 nan 0.000 0.547 25 G N 1.401 110.205 108.800 0.007 0.000 2.298 25 G HA2 0.050 4.010 3.960 -0.000 0.000 0.309 25 G HA3 0.050 4.010 3.960 -0.000 0.000 0.309 25 G C -1.584 173.322 174.900 0.009 0.000 1.279 25 G CA -0.175 44.929 45.100 0.007 0.000 1.042 25 G HN 0.420 nan 8.290 nan 0.000 0.480 26 D N 0.650 121.057 120.400 0.011 0.000 2.400 26 D HA 0.479 5.119 4.640 -0.000 0.000 0.238 26 D C 0.530 176.839 176.300 0.015 0.000 1.157 26 D CA 0.682 54.690 54.000 0.014 0.000 0.889 26 D CB 0.711 41.521 40.800 0.016 0.000 1.199 26 D HN 0.504 nan 8.370 nan 0.000 0.436 27 K N 1.080 121.490 120.400 0.017 0.000 1.893 27 K HA 0.458 4.778 4.320 -0.000 0.000 0.252 27 K C -0.646 175.966 176.600 0.020 0.000 0.877 27 K CA -0.814 55.483 56.287 0.018 0.000 0.735 27 K CB 0.962 33.472 32.500 0.018 0.000 1.814 27 K HN 0.145 nan 8.250 nan 0.000 0.602 28 K N 0.968 121.381 120.400 0.021 0.000 2.443 28 K HA 0.420 4.740 4.320 -0.000 0.000 0.251 28 K C -2.833 173.781 176.600 0.023 0.000 0.972 28 K CA -2.363 53.938 56.287 0.022 0.000 0.833 28 K CB 1.177 33.689 32.500 0.020 0.000 1.317 28 K HN 0.250 nan 8.250 nan 0.000 0.441 29 P HA -0.094 nan 4.420 nan 0.000 0.252 29 P C -0.663 176.649 177.300 0.021 0.000 1.136 29 P CA 0.213 63.326 63.100 0.022 0.000 0.778 29 P CB 0.011 31.724 31.700 0.022 0.000 0.722 30 L N 5.039 126.275 121.223 0.022 0.000 2.334 30 L HA 0.169 4.509 4.340 -0.000 0.000 0.286 30 L C 1.264 178.152 176.870 0.030 0.000 1.108 30 L CA 0.094 54.953 54.840 0.032 0.000 0.875 30 L CB -0.238 41.843 42.059 0.036 0.000 1.246 30 L HN 0.307 nan 8.230 nan 0.000 0.439 31 R N 0.669 121.179 120.500 0.016 0.000 2.502 31 R HA 0.314 4.654 4.340 -0.000 0.000 0.292 31 R C -0.009 176.268 176.300 -0.039 0.000 0.998 31 R CA -0.030 56.064 56.100 -0.011 0.000 1.056 31 R CB 0.082 30.228 30.300 -0.257 0.000 0.939 31 R HN 0.438 nan 8.270 nan 0.000 0.411 32 T N 3.484 118.006 114.554 -0.053 0.000 3.109 32 T HA 0.223 4.573 4.350 -0.000 0.000 0.311 32 T C 0.039 174.673 174.700 -0.111 0.000 1.011 32 T CA -0.801 61.307 62.100 0.015 0.000 1.026 32 T CB 0.536 69.445 68.868 0.069 0.000 1.047 32 T HN 0.771 nan 8.240 nan 0.000 0.448 33 W N 2.693 124.119 121.300 0.209 0.000 3.180 33 W HA 0.111 4.771 4.660 0.000 0.000 0.254 33 W C 0.946 177.480 176.519 0.024 0.000 1.318 33 W CA -0.479 56.913 57.345 0.078 0.000 1.608 33 W CB 0.110 29.603 29.460 0.055 0.000 1.124 33 W HN 0.553 nan 8.180 nan 0.000 0.694 34 S N 1.128 117.008 115.700 0.300 0.000 2.994 34 S HA 0.039 4.509 4.470 -0.000 0.000 0.247 34 S C 0.732 175.416 174.600 0.140 0.000 1.323 34 S CA -0.335 57.997 58.200 0.220 0.000 1.246 34 S CB -0.750 62.614 63.200 0.274 0.000 0.994 34 S HN 0.250 nan 8.310 nan 0.000 0.484 35 R N 1.592 122.152 120.500 0.099 0.000 3.688 35 R HA 0.302 4.642 4.340 -0.000 0.000 0.194 35 R C 0.681 177.037 176.300 0.093 0.000 1.677 35 R CA -0.059 56.082 56.100 0.069 0.000 1.351 35 R CB -0.445 29.880 30.300 0.042 0.000 1.338 35 R HN 0.246 nan 8.270 nan 0.000 0.731 36 R N 0.300 120.861 120.500 0.103 0.000 2.471 36 R HA 0.088 4.428 4.340 -0.000 0.000 0.326 36 R C -0.754 175.617 176.300 0.119 0.000 0.875 36 R CA -0.050 56.118 56.100 0.112 0.000 1.102 36 R CB 0.939 31.313 30.300 0.123 0.000 1.749 36 R HN 0.375 nan 8.270 nan 0.000 0.487 37 S N 0.212 115.967 115.700 0.092 0.000 2.525 37 S HA 0.276 4.746 4.470 -0.000 0.000 0.290 37 S C 0.073 174.705 174.600 0.054 0.000 1.152 37 S CA -0.210 58.024 58.200 0.056 0.000 1.072 37 S CB 1.610 64.810 63.200 -0.001 0.000 1.027 37 S HN 0.258 nan 8.310 nan 0.000 0.500 38 T N 2.701 117.288 114.554 0.055 0.000 2.663 38 T HA 0.213 4.563 4.350 -0.000 0.000 0.325 38 T C 0.608 175.382 174.700 0.123 0.000 1.059 38 T CA -0.089 62.084 62.100 0.122 0.000 1.039 38 T CB -0.198 68.785 68.868 0.192 0.000 0.996 38 T HN 0.648 nan 8.240 nan 0.000 0.539 39 I N 0.437 121.113 120.570 0.177 0.000 2.997 39 I HA 0.419 4.589 4.170 -0.000 0.000 0.329 39 I C -0.565 175.626 176.117 0.125 0.000 1.367 39 I CA -1.005 60.346 61.300 0.085 0.000 0.902 39 I CB -0.328 37.647 38.000 -0.042 0.000 2.104 39 I HN 0.279 nan 8.210 nan 0.000 0.581 40 F N 3.451 123.372 119.950 -0.049 0.000 2.456 40 F HA 0.280 4.807 4.527 -0.000 0.000 0.306 40 F C -0.592 175.173 175.800 -0.059 0.000 1.278 40 F CA -1.203 56.770 58.000 -0.044 0.000 1.264 40 F CB -0.156 38.817 39.000 -0.045 0.000 1.253 40 F HN 0.115 nan 8.300 nan 0.000 0.554 41 P HA -0.257 nan 4.420 nan 0.000 0.216 41 P C 0.874 178.180 177.300 0.010 0.000 1.167 41 P CA 2.199 65.305 63.100 0.009 0.000 0.914 41 P CB -0.056 31.660 31.700 0.026 0.000 0.793 42 N N 0.008 118.730 118.700 0.038 0.000 2.184 42 N HA -0.150 4.590 4.740 -0.000 0.000 0.190 42 N C 1.004 176.505 175.510 -0.015 0.000 1.011 42 N CA 1.194 54.248 53.050 0.007 0.000 0.867 42 N CB -1.049 37.441 38.487 0.005 0.000 0.993 42 N HN 0.357 nan 8.380 nan 0.000 0.433 43 M N 0.734 120.329 119.600 -0.008 0.000 3.347 43 M HA 0.355 4.835 4.480 -0.000 0.000 0.260 43 M C -0.519 175.723 176.300 -0.098 0.000 1.362 43 M CA 0.155 55.429 55.300 -0.042 0.000 1.497 43 M CB 0.780 33.369 32.600 -0.018 0.000 1.080 43 M HN 0.015 nan 8.290 nan 0.000 0.592 44 I N -0.064 120.431 120.570 -0.125 0.000 2.722 44 I HA 0.663 4.833 4.170 -0.000 0.000 0.295 44 I C 0.783 176.754 176.117 -0.244 0.000 1.161 44 I CA 0.165 61.340 61.300 -0.208 0.000 1.032 44 I CB 2.114 40.019 38.000 -0.160 0.000 1.244 44 I HN 0.731 nan 8.210 nan 0.000 0.421 45 G N 5.985 114.508 108.800 -0.461 0.000 2.435 45 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.245 45 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.245 45 G C 0.447 175.229 174.900 -0.196 0.000 1.073 45 G CA 0.759 45.593 45.100 -0.444 0.000 0.638 45 G HN 0.831 nan 8.290 nan 0.000 0.521 46 L N -0.899 120.241 121.223 -0.138 0.000 2.361 46 L HA 0.665 5.005 4.340 -0.000 0.000 0.161 46 L C 0.854 177.708 176.870 -0.025 0.000 0.893 46 L CA 0.749 55.561 54.840 -0.048 0.000 1.513 46 L CB -0.724 41.309 42.059 -0.043 0.000 1.826 46 L HN 0.578 nan 8.230 nan 0.000 0.453 47 T N -1.366 113.180 114.554 -0.013 0.000 2.965 47 T HA 0.675 5.025 4.350 -0.000 0.000 0.306 47 T C -0.562 174.136 174.700 -0.004 0.000 0.991 47 T CA -0.280 61.824 62.100 0.007 0.000 1.001 47 T CB 0.639 69.525 68.868 0.030 0.000 0.984 47 T HN 0.463 nan 8.240 nan 0.000 0.446 48 I N 2.613 123.174 120.570 -0.015 0.000 2.595 48 I HA 0.455 4.625 4.170 -0.000 0.000 0.275 48 I C 0.692 176.797 176.117 -0.021 0.000 1.092 48 I CA -1.182 60.108 61.300 -0.018 0.000 1.145 48 I CB 1.122 39.101 38.000 -0.035 0.000 1.276 48 I HN 0.873 nan 8.210 nan 0.000 0.497 49 A N 6.427 129.243 122.820 -0.007 0.000 2.535 49 A HA 0.369 4.689 4.320 -0.000 0.000 0.290 49 A C 0.381 177.878 177.584 -0.146 0.000 1.270 49 A CA -0.158 51.875 52.037 -0.007 0.000 0.937 49 A CB -0.491 18.542 19.000 0.056 0.000 1.096 49 A HN 0.569 nan 8.150 nan 0.000 0.534 50 V N 1.468 121.262 119.914 -0.200 0.000 2.644 50 V HA 0.444 4.564 4.120 -0.000 0.000 0.295 50 V C 0.482 176.268 176.094 -0.513 0.000 1.053 50 V CA -0.945 61.147 62.300 -0.347 0.000 0.987 50 V CB 0.658 32.408 31.823 -0.122 0.000 1.006 50 V HN 0.818 nan 8.190 nan 0.000 0.472 51 H N 3.823 122.413 119.070 -0.800 0.000 2.998 51 H HA 0.172 4.728 4.556 -0.000 0.000 0.353 51 H C 0.873 176.109 175.328 -0.153 0.000 1.099 51 H CA 1.385 57.146 56.048 -0.478 0.000 1.393 51 H CB 0.460 30.096 29.762 -0.210 0.000 1.343 51 H HN 0.991 nan 8.280 nan 0.000 0.609 52 N N 2.301 120.640 118.700 -0.601 0.000 2.604 52 N HA 0.176 4.916 4.740 -0.000 0.000 0.284 52 N C 0.540 175.849 175.510 -0.336 0.000 1.716 52 N CA 0.036 52.896 53.050 -0.317 0.000 0.859 52 N CB 0.659 39.048 38.487 -0.163 0.000 1.403 52 N HN 0.871 nan 8.380 nan 0.000 0.501 53 G N 1.717 110.238 108.800 -0.465 0.000 2.245 53 G HA2 -0.407 3.553 3.960 -0.000 0.000 0.264 53 G HA3 -0.407 3.553 3.960 -0.000 0.000 0.264 53 G C 0.722 175.529 174.900 -0.156 0.000 0.985 53 G CA 1.167 46.175 45.100 -0.153 0.000 0.625 53 G HN 0.670 nan 8.290 nan 0.000 0.536 54 R N -2.304 117.976 120.500 -0.367 0.000 4.004 54 R HA 0.319 4.659 4.340 -0.000 0.000 0.094 54 R C 0.595 176.862 176.300 -0.054 0.000 0.751 54 R CA -0.049 55.996 56.100 -0.092 0.000 0.578 54 R CB -0.505 29.783 30.300 -0.021 0.000 0.697 54 R HN 0.256 nan 8.270 nan 0.000 0.350 55 Q N 1.306 121.090 119.800 -0.027 0.000 2.492 55 Q HA 0.246 4.586 4.340 -0.000 0.000 0.184 55 Q C -0.681 175.416 176.000 0.162 0.000 1.126 55 Q CA 0.262 56.098 55.803 0.055 0.000 1.196 55 Q CB 0.196 28.945 28.738 0.019 0.000 1.240 55 Q HN 0.332 nan 8.270 nan 0.000 0.651 56 H N -0.921 118.081 119.070 -0.115 0.000 2.489 56 H HA 0.446 5.002 4.556 -0.000 0.000 0.343 56 H C -1.021 174.258 175.328 -0.082 0.000 1.086 56 H CA -0.663 55.304 56.048 -0.135 0.000 1.198 56 H CB 1.263 30.894 29.762 -0.218 0.000 1.490 56 H HN 0.195 nan 8.280 nan 0.000 0.504 57 V N 1.939 121.849 119.914 -0.007 0.000 2.407 57 V HA 0.432 4.552 4.120 -0.000 0.000 0.291 57 V C -2.532 173.575 176.094 0.023 0.000 1.018 57 V CA -2.289 60.019 62.300 0.013 0.000 0.842 57 V CB 2.010 33.840 31.823 0.011 0.000 0.996 57 V HN 0.626 nan 8.190 nan 0.000 0.426 58 P HA 0.080 nan 4.420 nan 0.000 0.232 58 P C 0.418 177.769 177.300 0.085 0.000 1.738 58 P CA 0.141 63.270 63.100 0.047 0.000 0.948 58 P CB 0.052 31.782 31.700 0.050 0.000 1.943 59 V N -0.700 119.278 119.914 0.105 0.000 2.557 59 V HA 0.042 4.162 4.120 -0.000 0.000 0.301 59 V C 0.519 176.681 176.094 0.113 0.000 1.026 59 V CA -0.692 61.731 62.300 0.205 0.000 1.137 59 V CB -0.905 31.134 31.823 0.359 0.000 0.917 59 V HN 0.101 nan 8.190 nan 0.000 0.484 60 F N 5.595 125.568 119.950 0.037 0.000 2.545 60 F HA 0.538 5.065 4.527 -0.000 0.000 0.348 60 F C 0.222 175.892 175.800 -0.216 0.000 1.163 60 F CA 0.060 58.032 58.000 -0.047 0.000 1.331 60 F CB 0.837 39.842 39.000 0.009 0.000 1.138 60 F HN 0.492 nan 8.300 nan 0.000 0.602 61 V N 4.012 123.104 119.914 -1.369 0.000 2.656 61 V HA 0.529 4.649 4.120 -0.000 0.000 0.307 61 V C -0.295 175.130 176.094 -1.115 0.000 1.051 61 V CA -0.642 61.050 62.300 -1.014 0.000 0.893 61 V CB 1.752 33.205 31.823 -0.616 0.000 0.999 61 V HN 0.955 nan 8.190 nan 0.000 0.426 62 T N 0.974 115.211 114.554 -0.528 0.000 2.883 62 T HA 0.304 4.654 4.350 -0.000 0.000 0.284 62 T C 0.510 175.105 174.700 -0.175 0.000 1.041 62 T CA -0.352 61.610 62.100 -0.230 0.000 1.007 62 T CB 1.949 70.828 68.868 0.018 0.000 1.220 62 T HN 0.702 nan 8.240 nan 0.000 0.552 63 D N -0.084 120.259 120.400 -0.095 0.000 2.317 63 D HA -0.024 4.616 4.640 -0.000 0.000 0.211 63 D C 1.562 177.812 176.300 -0.084 0.000 0.966 63 D CA 0.763 54.709 54.000 -0.090 0.000 0.876 63 D CB 0.148 40.913 40.800 -0.058 0.000 0.927 63 D HN 0.601 nan 8.370 nan 0.000 0.519 64 E N -0.284 119.879 120.200 -0.061 0.000 2.265 64 E HA -0.086 4.264 4.350 -0.000 0.000 0.196 64 E C 0.683 177.235 176.600 -0.079 0.000 0.996 64 E CA 0.558 56.929 56.400 -0.048 0.000 0.832 64 E CB -0.175 29.517 29.700 -0.014 0.000 0.756 64 E HN 0.481 nan 8.360 nan 0.000 0.491 65 M N -0.570 118.952 119.600 -0.129 0.000 2.181 65 M HA 0.426 4.906 4.480 -0.000 0.000 0.323 65 M C -0.159 176.104 176.300 -0.060 0.000 1.004 65 M CA -0.458 54.734 55.300 -0.180 0.000 0.941 65 M CB 2.085 34.487 32.600 -0.330 0.000 1.579 65 M HN -0.288 nan 8.290 nan 0.000 0.427 66 V N 2.595 122.572 119.914 0.105 0.000 3.654 66 V HA 0.313 4.433 4.120 -0.000 0.000 0.204 66 V C 1.579 177.664 176.094 -0.014 0.000 1.135 66 V CA 0.906 63.110 62.300 -0.159 0.000 1.368 66 V CB -0.383 31.171 31.823 -0.447 0.000 1.519 66 V HN 1.037 nan 8.190 nan 0.000 0.496 67 G N 0.415 109.181 108.800 -0.057 0.000 3.375 67 G HA2 0.061 4.021 3.960 -0.000 0.000 0.247 67 G HA3 0.061 4.021 3.960 -0.000 0.000 0.247 67 G C -0.195 174.657 174.900 -0.079 0.000 1.343 67 G CA -0.017 45.158 45.100 0.126 0.000 1.368 67 G HN 0.650 nan 8.290 nan 0.000 0.549 68 H N 1.060 120.182 119.070 0.087 0.000 2.597 68 H HA 0.323 4.879 4.556 -0.000 0.000 0.303 68 H C 0.428 175.802 175.328 0.077 0.000 1.057 68 H CA -0.817 55.280 56.048 0.082 0.000 1.261 68 H CB 1.077 30.885 29.762 0.077 0.000 1.397 68 H HN -0.073 nan 8.280 nan 0.000 0.461 69 K N 2.125 122.623 120.400 0.163 0.000 2.229 69 K HA -0.015 4.305 4.320 -0.000 0.000 0.250 69 K C 1.262 177.931 176.600 0.115 0.000 1.016 69 K CA -0.145 56.216 56.287 0.124 0.000 0.866 69 K CB 0.694 33.260 32.500 0.110 0.000 1.028 69 K HN 0.595 nan 8.250 nan 0.000 0.514 70 L N 0.502 121.774 121.223 0.083 0.000 2.217 70 L HA -0.062 4.278 4.340 -0.000 0.000 0.211 70 L C 2.088 179.009 176.870 0.086 0.000 1.107 70 L CA 1.383 56.260 54.840 0.062 0.000 0.783 70 L CB -0.467 41.612 42.059 0.033 0.000 0.919 70 L HN 0.837 nan 8.230 nan 0.000 0.442 71 G N -1.095 107.761 108.800 0.094 0.000 2.650 71 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.214 71 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.214 71 G C 1.393 176.363 174.900 0.117 0.000 1.136 71 G CA -0.033 45.124 45.100 0.096 0.000 0.789 71 G HN 0.173 nan 8.290 nan 0.000 0.536 72 E N 0.600 120.894 120.200 0.156 0.000 1.996 72 E HA -0.118 4.232 4.350 -0.000 0.000 0.197 72 E C 2.032 178.768 176.600 0.227 0.000 1.002 72 E CA 0.704 57.224 56.400 0.201 0.000 0.840 72 E CB -0.407 29.459 29.700 0.277 0.000 0.786 72 E HN 0.293 nan 8.360 nan 0.000 0.469 73 F N 1.240 121.212 119.950 0.035 0.000 2.192 73 F HA -0.086 4.441 4.527 -0.000 0.000 0.301 73 F C 1.169 176.974 175.800 0.010 0.000 1.079 73 F CA 0.813 58.823 58.000 0.016 0.000 1.303 73 F CB -0.768 38.236 39.000 0.007 0.000 1.024 73 F HN -0.050 nan 8.300 nan 0.000 0.494 74 A N 1.208 124.128 122.820 0.168 0.000 2.545 74 A HA 0.144 4.464 4.320 -0.000 0.000 0.253 74 A C -2.169 175.431 177.584 0.026 0.000 1.074 74 A CA -0.962 51.117 52.037 0.069 0.000 0.760 74 A CB -0.807 18.219 19.000 0.043 0.000 1.005 74 A HN -0.018 nan 8.150 nan 0.000 0.506 75 P HA 0.048 nan 4.420 nan 0.000 0.262 75 P C 1.185 178.477 177.300 -0.013 0.000 1.455 75 P CA 0.524 63.617 63.100 -0.012 0.000 1.217 75 P CB 0.183 31.871 31.700 -0.020 0.000 1.625 76 T N 1.249 115.807 114.554 0.007 0.000 2.857 76 T HA -0.102 4.248 4.350 -0.000 0.000 0.266 76 T C 0.656 175.365 174.700 0.016 0.000 1.048 76 T CA 0.482 62.591 62.100 0.016 0.000 1.139 76 T CB -0.214 68.677 68.868 0.038 0.000 0.874 76 T HN 0.413 nan 8.240 nan 0.000 0.455 77 R N 1.110 121.623 120.500 0.021 0.000 2.510 77 R HA 0.585 4.925 4.340 -0.000 0.000 0.287 77 R C -0.887 175.458 176.300 0.075 0.000 1.084 77 R CA -0.813 55.307 56.100 0.033 0.000 0.934 77 R CB 1.458 31.765 30.300 0.012 0.000 1.201 77 R HN 0.225 nan 8.270 nan 0.000 0.431 78 T N -0.411 114.207 114.554 0.106 0.000 2.919 78 T HA 0.722 5.072 4.350 -0.000 0.000 0.282 78 T C -0.067 174.826 174.700 0.322 0.000 1.020 78 T CA -0.414 61.803 62.100 0.195 0.000 0.994 78 T CB 1.134 70.052 68.868 0.083 0.000 1.180 78 T HN 0.839 nan 8.240 nan 0.000 0.566 79 Y N -1.928 118.366 120.300 -0.010 0.000 2.484 79 Y HA 0.705 5.255 4.550 -0.000 0.000 0.246 79 Y C -0.591 175.305 175.900 -0.007 0.000 1.814 79 Y CA -1.589 56.507 58.100 -0.007 0.000 1.030 79 Y CB 0.074 38.531 38.460 -0.005 0.000 3.633 79 Y HN 0.899 nan 8.280 nan 0.000 0.281 80 R N 0.000 120.332 120.500 -0.280 0.000 2.786 80 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 80 R CA 0.000 55.948 56.100 -0.254 0.000 0.921 80 R CB 0.000 30.082 30.300 -0.363 0.000 0.687 80 R HN 0.000 nan 8.270 nan 0.000 0.535