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 3i3u_1_E DATA FIRST_RESID 2 DATA SEQUENCE NDKKIELLTT YLSLYIXXXT VLADXXXXXX KYVVLDVRNA XXXXXXXXXX DATA SEQUENCE GAIAXPAKDL ATRIGELDPA KTYVVYDWXX XTTLGKTALL VLLSAGFEAY DATA SEQUENCE ELA 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 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.515 175.510 0.009 0.000 1.280 2 N CA 0.000 53.053 53.050 0.006 0.000 0.885 2 N CB 0.000 38.489 38.487 0.004 0.000 1.341 3 D N 0.879 121.285 120.400 0.010 0.000 2.104 3 D HA -0.107 4.651 4.640 0.197 0.000 0.194 3 D C 1.252 177.561 176.300 0.015 0.000 0.994 3 D CA 1.417 55.425 54.000 0.013 0.000 0.830 3 D CB 0.259 41.066 40.800 0.012 0.000 0.959 3 D HN 0.464 nan 8.370 nan 0.000 0.452 4 K N 0.465 120.873 120.400 0.013 0.000 2.032 4 K HA -0.156 4.282 4.320 0.197 0.000 0.209 4 K C 2.038 178.647 176.600 0.016 0.000 1.048 4 K CA 1.147 57.443 56.287 0.015 0.000 0.927 4 K CB -0.022 32.485 32.500 0.012 0.000 0.712 4 K HN 0.111 nan 8.250 nan 0.000 0.441 5 K N 0.697 121.103 120.400 0.011 0.000 2.009 5 K HA -0.131 4.307 4.320 0.197 0.000 0.210 5 K C 2.176 178.785 176.600 0.016 0.000 1.049 5 K CA 1.516 57.807 56.287 0.007 0.000 0.929 5 K CB -0.284 32.216 32.500 0.001 0.000 0.714 5 K HN 0.092 nan 8.250 nan 0.000 0.440 6 I N 1.102 121.683 120.570 0.019 0.000 2.151 6 I HA -0.306 3.983 4.170 0.197 0.000 0.243 6 I C 2.537 178.677 176.117 0.038 0.000 1.080 6 I CA 1.317 62.633 61.300 0.027 0.000 1.339 6 I CB -0.235 37.779 38.000 0.023 0.000 1.039 6 I HN 0.202 nan 8.210 nan 0.000 0.409 7 E N 0.967 121.189 120.200 0.036 0.000 2.051 7 E HA -0.246 4.223 4.350 0.197 0.000 0.192 7 E C 1.965 178.601 176.600 0.059 0.000 0.991 7 E CA 1.281 57.707 56.400 0.043 0.000 0.799 7 E CB -0.303 29.418 29.700 0.035 0.000 0.748 7 E HN 0.300 nan 8.360 nan 0.000 0.449 8 L N 0.167 121.423 121.223 0.055 0.000 2.017 8 L HA -0.115 4.343 4.340 0.197 0.000 0.208 8 L C 2.096 179.033 176.870 0.113 0.000 1.073 8 L CA 1.742 56.626 54.840 0.074 0.000 0.745 8 L CB -0.678 41.407 42.059 0.043 0.000 0.894 8 L HN 0.264 nan 8.230 nan 0.000 0.432 9 L N -1.192 120.080 121.223 0.081 0.000 2.141 9 L HA -0.180 4.278 4.340 0.197 0.000 0.209 9 L C 2.309 179.270 176.870 0.151 0.000 1.094 9 L CA 1.566 56.470 54.840 0.107 0.000 0.763 9 L CB -0.944 41.146 42.059 0.051 0.000 0.908 9 L HN 0.277 nan 8.230 nan 0.000 0.437 10 T N -1.409 113.212 114.554 0.112 0.000 2.777 10 T HA -0.153 4.315 4.350 0.197 0.000 0.266 10 T C 1.889 176.665 174.700 0.127 0.000 1.040 10 T CA 1.891 64.055 62.100 0.107 0.000 1.141 10 T CB -0.180 68.733 68.868 0.075 0.000 0.868 10 T HN 0.333 nan 8.240 nan 0.000 0.444 11 T N 0.608 115.238 114.554 0.126 0.000 2.904 11 T HA -0.002 4.466 4.350 0.197 0.000 0.267 11 T C 1.564 176.351 174.700 0.145 0.000 1.059 11 T CA 0.653 62.821 62.100 0.113 0.000 1.137 11 T CB -0.345 68.576 68.868 0.088 0.000 0.879 11 T HN 0.461 nan 8.240 nan 0.000 0.467 12 Y N 1.645 121.999 120.300 0.089 0.000 2.163 12 Y HA 0.011 4.604 4.550 0.071 0.000 0.288 12 Y C 1.940 177.974 175.900 0.224 0.000 1.136 12 Y CA 1.128 59.308 58.100 0.132 0.000 1.147 12 Y CB -0.324 38.211 38.460 0.124 0.000 0.987 12 Y HN 0.079 nan 8.280 nan 0.000 0.509 13 L N -0.188 121.259 121.223 0.373 0.000 2.141 13 L HA -0.179 4.279 4.340 0.197 0.000 0.209 13 L C 2.496 179.517 176.870 0.253 0.000 1.094 13 L CA 1.418 56.450 54.840 0.320 0.000 0.763 13 L CB -0.703 41.491 42.059 0.225 0.000 0.908 13 L HN 0.341 nan 8.230 nan 0.000 0.437 14 S N -0.517 115.292 115.700 0.182 0.000 2.603 14 S HA -0.016 4.572 4.470 0.197 0.000 0.229 14 S C 1.614 176.319 174.600 0.175 0.000 0.972 14 S CA 0.409 58.718 58.200 0.181 0.000 0.935 14 S CB -0.393 62.889 63.200 0.136 0.000 0.769 14 S HN 0.424 nan 8.310 nan 0.000 0.536 15 L N -0.713 120.546 121.223 0.060 0.000 2.509 15 L HA 0.313 4.771 4.340 0.197 0.000 0.222 15 L C 0.083 176.864 176.870 -0.149 0.000 1.123 15 L CA 0.128 54.873 54.840 -0.158 0.000 0.856 15 L CB -0.166 41.623 42.059 -0.449 0.000 0.985 15 L HN 0.313 nan 8.230 nan 0.000 0.456 16 Y N -0.918 119.450 120.300 0.114 0.000 2.567 16 Y HA 0.587 5.223 4.550 0.143 0.000 0.333 16 Y C 0.067 176.006 175.900 0.065 0.000 1.106 16 Y CA -0.844 57.317 58.100 0.101 0.000 1.157 16 Y CB 1.972 40.447 38.460 0.026 0.000 1.277 16 Y HN -0.263 nan 8.280 nan 0.000 0.490 22 V N 4.590 124.377 119.914 -0.211 0.000 2.469 22 V HA -0.135 4.103 4.120 0.197 0.000 0.251 22 V C 2.518 178.585 176.094 -0.044 0.000 1.064 22 V CA 2.200 64.372 62.300 -0.214 0.000 1.066 22 V CB -1.058 30.551 31.823 -0.355 0.000 0.667 22 V HN 0.607 nan 8.190 nan 0.000 0.461 23 L N -0.690 120.498 121.223 -0.058 0.000 2.201 23 L HA 0.047 4.506 4.340 0.197 0.000 0.212 23 L C 2.335 179.201 176.870 -0.006 0.000 1.105 23 L CA 1.822 56.641 54.840 -0.036 0.000 0.775 23 L CB -0.867 41.164 42.059 -0.046 0.000 0.913 23 L HN 0.202 nan 8.230 nan 0.000 0.440 24 A N 0.279 123.106 122.820 0.011 0.000 1.935 24 A HA -0.074 4.364 4.320 0.197 0.000 0.214 24 A C 1.074 178.684 177.584 0.042 0.000 1.178 24 A CA 0.763 52.814 52.037 0.023 0.000 0.640 24 A CB -0.564 18.450 19.000 0.025 0.000 0.825 24 A HN 0.592 nan 8.150 nan 0.000 0.447 33 Y N 1.080 121.329 120.300 -0.085 0.000 2.387 33 Y HA 0.533 5.204 4.550 0.202 0.000 0.336 33 Y C -0.347 175.465 175.900 -0.147 0.000 1.067 33 Y CA -0.959 57.076 58.100 -0.110 0.000 1.114 33 Y CB 2.204 40.627 38.460 -0.061 0.000 1.208 33 Y HN -0.214 nan 8.280 nan 0.000 0.458 34 V N 4.178 124.067 119.914 -0.042 0.000 2.385 34 V HA 0.252 4.491 4.120 0.197 0.000 0.277 34 V C -0.338 175.755 176.094 -0.002 0.000 1.012 34 V CA -0.932 61.295 62.300 -0.120 0.000 0.832 34 V CB 0.898 32.477 31.823 -0.407 0.000 1.028 34 V HN 0.592 nan 8.190 nan 0.000 0.436 35 V N 5.963 125.913 119.914 0.060 0.000 2.963 35 V HA 0.298 4.536 4.120 0.197 0.000 0.306 35 V C 0.077 176.260 176.094 0.148 0.000 1.077 35 V CA 0.043 62.412 62.300 0.115 0.000 1.124 35 V CB 1.227 33.114 31.823 0.105 0.000 0.987 35 V HN 0.632 nan 8.190 nan 0.000 0.487 36 L N 2.944 124.268 121.223 0.168 0.000 2.491 36 L HA 0.394 4.853 4.340 0.197 0.000 0.267 36 L C -0.684 176.199 176.870 0.021 0.000 0.971 36 L CA -0.499 54.401 54.840 0.100 0.000 0.857 36 L CB 1.841 43.944 42.059 0.073 0.000 1.226 36 L HN 0.542 nan 8.230 nan 0.000 0.408 37 D N 3.146 123.534 120.400 -0.020 0.000 2.359 37 D HA 0.110 4.868 4.640 0.197 0.000 0.250 37 D C 0.686 176.836 176.300 -0.250 0.000 1.264 37 D CA -0.092 53.758 54.000 -0.250 0.000 0.911 37 D CB 1.685 42.408 40.800 -0.129 0.000 1.056 37 D HN 0.354 nan 8.370 nan 0.000 0.499 38 V N 2.258 121.990 119.914 -0.304 0.000 3.252 38 V HA 0.300 4.538 4.120 0.197 0.000 0.350 38 V C 1.127 177.064 176.094 -0.261 0.000 1.329 38 V CA -0.378 61.787 62.300 -0.225 0.000 1.258 38 V CB -0.652 31.068 31.823 -0.171 0.000 1.208 38 V HN 0.232 nan 8.190 nan 0.000 0.462 39 R N 1.822 122.114 120.500 -0.347 0.000 2.225 39 R HA 0.409 4.867 4.340 0.197 0.000 0.139 39 R C -0.077 176.023 176.300 -0.334 0.000 0.745 39 R CA 0.344 56.184 56.100 -0.433 0.000 1.634 39 R CB 0.005 29.934 30.300 -0.618 0.000 1.019 39 R HN 0.667 nan 8.270 nan 0.000 0.629 40 N N 0.322 118.791 118.700 -0.385 0.000 2.648 40 N HA 0.249 5.107 4.740 0.197 0.000 0.261 40 N C -0.726 174.654 175.510 -0.217 0.000 1.138 40 N CA -0.334 52.563 53.050 -0.254 0.000 0.804 40 N CB 1.595 39.948 38.487 -0.224 0.000 1.237 40 N HN 0.552 nan 8.380 nan 0.000 0.532 53 A N 1.338 124.197 122.820 0.065 0.000 2.316 53 A HA 0.796 5.234 4.320 0.197 0.000 0.284 53 A C 0.415 178.044 177.584 0.075 0.000 1.115 53 A CA -0.463 51.631 52.037 0.096 0.000 0.812 53 A CB 0.502 19.618 19.000 0.193 0.000 1.064 53 A HN 0.635 nan 8.150 nan 0.000 0.489 54 I N 2.377 122.988 120.570 0.068 0.000 2.379 54 I HA 0.263 4.552 4.170 0.197 0.000 0.290 54 I C 1.156 177.286 176.117 0.022 0.000 1.063 54 I CA -0.094 61.232 61.300 0.045 0.000 1.351 54 I CB 0.782 38.814 38.000 0.054 0.000 1.410 54 I HN 0.785 nan 8.210 nan 0.000 0.505 58 A N 1.010 123.769 122.820 -0.102 0.000 1.908 58 A HA -0.168 4.270 4.320 0.197 0.000 0.218 58 A C 1.312 178.857 177.584 -0.065 0.000 1.181 58 A CA 2.025 54.013 52.037 -0.082 0.000 0.627 58 A CB -0.617 18.339 19.000 -0.072 0.000 0.818 58 A HN 0.641 nan 8.150 nan 0.000 0.445 59 K N -0.938 119.426 120.400 -0.060 0.000 2.706 59 K HA 0.054 4.492 4.320 0.197 0.000 0.217 59 K C -0.723 175.849 176.600 -0.047 0.000 1.019 59 K CA 0.927 57.186 56.287 -0.047 0.000 1.181 59 K CB -0.045 32.430 32.500 -0.041 0.000 0.940 59 K HN 0.394 nan 8.250 nan 0.000 0.491 60 D N -0.322 120.046 120.400 -0.054 0.000 2.249 60 D HA -0.050 4.708 4.640 0.197 0.000 0.371 60 D C 1.248 177.514 176.300 -0.057 0.000 1.055 60 D CA -0.149 53.820 54.000 -0.050 0.000 0.897 60 D CB -0.043 40.725 40.800 -0.053 0.000 1.466 60 D HN 0.117 nan 8.370 nan 0.000 0.516 61 L N 2.345 123.526 121.223 -0.069 0.000 2.012 61 L HA -0.051 4.408 4.340 0.197 0.000 0.210 61 L C 2.362 179.191 176.870 -0.068 0.000 1.073 61 L CA 2.180 56.968 54.840 -0.087 0.000 0.748 61 L CB -0.582 41.416 42.059 -0.102 0.000 0.891 61 L HN 0.015 nan 8.230 nan 0.000 0.431 62 A N -1.979 120.812 122.820 -0.049 0.000 1.978 62 A HA -0.222 4.216 4.320 0.197 0.000 0.220 62 A C 2.221 179.792 177.584 -0.022 0.000 1.170 62 A CA 2.354 54.374 52.037 -0.030 0.000 0.636 62 A CB -1.052 17.933 19.000 -0.025 0.000 0.810 62 A HN 0.535 nan 8.150 nan 0.000 0.448 63 T N -0.699 113.839 114.554 -0.027 0.000 3.014 63 T HA 0.023 4.492 4.350 0.197 0.000 0.263 63 T C 1.471 176.159 174.700 -0.020 0.000 1.078 63 T CA 1.070 63.158 62.100 -0.021 0.000 1.135 63 T CB -0.059 68.796 68.868 -0.022 0.000 0.895 63 T HN 0.577 nan 8.240 nan 0.000 0.480 64 R N 0.265 120.745 120.500 -0.033 0.000 2.507 64 R HA 0.447 4.905 4.340 0.197 0.000 0.298 64 R C 1.320 177.590 176.300 -0.049 0.000 0.999 64 R CA -0.116 55.962 56.100 -0.037 0.000 1.082 64 R CB -0.098 30.173 30.300 -0.048 0.000 1.246 64 R HN 0.286 nan 8.270 nan 0.000 0.553 65 I N 0.532 121.083 120.570 -0.031 0.000 3.444 65 I HA -0.005 4.283 4.170 0.197 0.000 0.287 65 I C 1.417 177.589 176.117 0.093 0.000 1.302 65 I CA 0.551 61.847 61.300 -0.007 0.000 1.368 65 I CB 0.254 38.287 38.000 0.055 0.000 1.048 65 I HN 0.268 nan 8.210 nan 0.000 0.487 66 G N 0.485 109.318 108.800 0.054 0.000 2.595 66 G HA2 -0.115 3.963 3.960 0.197 0.000 0.213 66 G HA3 -0.115 3.963 3.960 0.197 0.000 0.213 66 G C 1.223 176.167 174.900 0.073 0.000 1.141 66 G CA 0.306 45.451 45.100 0.075 0.000 0.806 66 G HN 0.628 nan 8.290 nan 0.000 0.530 67 E N 0.281 120.503 120.200 0.037 0.000 2.494 67 E HA 0.177 4.646 4.350 0.197 0.000 0.193 67 E C 0.194 176.823 176.600 0.048 0.000 1.074 67 E CA -0.288 56.134 56.400 0.037 0.000 0.867 67 E CB -0.102 29.607 29.700 0.015 0.000 0.924 67 E HN 0.255 nan 8.360 nan 0.000 0.502 68 L N 2.201 123.445 121.223 0.036 0.000 2.292 68 L HA 0.231 4.689 4.340 0.197 0.000 0.284 68 L C 0.061 177.072 176.870 0.235 0.000 1.065 68 L CA -0.970 53.876 54.840 0.010 0.000 0.806 68 L CB 0.969 42.684 42.059 -0.572 0.000 1.175 68 L HN -0.014 nan 8.230 nan 0.000 0.431 69 D N 6.043 126.626 120.400 0.305 0.000 2.358 69 D HA 0.053 4.812 4.640 0.197 0.000 0.258 69 D C -1.464 175.115 176.300 0.465 0.000 1.223 69 D CA -1.759 52.417 54.000 0.294 0.000 0.886 69 D CB 1.209 42.114 40.800 0.175 0.000 1.120 69 D HN 0.262 nan 8.370 nan 0.000 0.482 70 P HA -0.024 nan 4.420 nan 0.000 0.244 70 P C 0.261 177.744 177.300 0.304 0.000 1.211 70 P CA 0.338 63.733 63.100 0.492 0.000 0.760 70 P CB 0.324 32.113 31.700 0.148 0.000 0.961 71 A N -0.840 122.117 122.820 0.228 0.000 2.127 71 A HA 0.140 4.578 4.320 0.197 0.000 0.204 71 A C 1.041 178.671 177.584 0.077 0.000 1.243 71 A CA 0.300 52.411 52.037 0.123 0.000 0.887 71 A CB -0.025 19.017 19.000 0.068 0.000 0.933 71 A HN -0.059 nan 8.150 nan 0.000 0.479 72 K N 2.171 122.594 120.400 0.038 0.000 2.339 72 K HA 0.275 4.713 4.320 0.197 0.000 0.286 72 K C -0.602 175.898 176.600 -0.168 0.000 1.050 72 K CA 0.133 56.334 56.287 -0.143 0.000 0.956 72 K CB 0.392 32.700 32.500 -0.320 0.000 0.990 72 K HN 0.179 nan 8.250 nan 0.000 0.475 73 T N 4.061 118.578 114.554 -0.061 0.000 2.799 73 T HA 0.119 4.587 4.350 0.197 0.000 0.296 73 T C -0.049 174.683 174.700 0.054 0.000 0.947 73 T CA 0.141 62.328 62.100 0.145 0.000 1.141 73 T CB -0.152 68.920 68.868 0.340 0.000 0.891 73 T HN 0.165 nan 8.240 nan 0.000 0.533 74 Y N 2.004 122.397 120.300 0.154 0.000 2.310 74 Y HA 0.480 5.147 4.550 0.195 0.000 0.326 74 Y C 0.341 176.304 175.900 0.105 0.000 1.151 74 Y CA -0.683 57.462 58.100 0.076 0.000 1.195 74 Y CB 1.038 39.453 38.460 -0.074 0.000 1.210 74 Y HN 0.269 nan 8.280 nan 0.000 0.483 75 V N 4.446 124.476 119.914 0.193 0.000 2.540 75 V HA 0.572 4.811 4.120 0.197 0.000 0.302 75 V C -0.734 175.447 176.094 0.145 0.000 1.035 75 V CA -0.940 61.438 62.300 0.130 0.000 0.873 75 V CB 1.675 33.503 31.823 0.009 0.000 0.992 75 V HN 0.577 nan 8.190 nan 0.000 0.428 76 V N 3.082 123.070 119.914 0.123 0.000 2.680 76 V HA 0.874 5.112 4.120 0.197 0.000 0.309 76 V C -1.038 175.157 176.094 0.168 0.000 1.052 76 V CA -0.786 61.577 62.300 0.106 0.000 0.908 76 V CB 1.541 33.372 31.823 0.013 0.000 1.001 76 V HN 0.953 nan 8.190 nan 0.000 0.431 77 Y N 0.516 120.831 120.300 0.026 0.000 2.553 77 Y HA 0.889 5.554 4.550 0.191 0.000 0.347 77 Y C -1.279 174.654 175.900 0.056 0.000 1.019 77 Y CA -0.998 57.133 58.100 0.052 0.000 1.032 77 Y CB 2.120 40.613 38.460 0.055 0.000 1.284 77 Y HN 0.780 nan 8.280 nan 0.000 0.466 78 D N 2.691 123.138 120.400 0.078 0.000 2.619 78 D HA 0.356 5.114 4.640 0.197 0.000 0.241 78 D C -0.428 176.081 176.300 0.349 0.000 1.087 78 D CA -0.552 53.488 54.000 0.065 0.000 0.851 78 D CB 1.266 42.162 40.800 0.160 0.000 1.474 78 D HN 0.667 nan 8.370 nan 0.000 0.478 84 T N 0.203 114.804 114.554 0.079 0.000 2.721 84 T HA -0.117 4.351 4.350 0.197 0.000 0.268 84 T C 2.011 176.730 174.700 0.032 0.000 1.038 84 T CA 1.418 63.548 62.100 0.052 0.000 1.145 84 T CB -0.632 68.264 68.868 0.048 0.000 0.858 84 T HN 0.424 nan 8.240 nan 0.000 0.459 85 L N 1.579 122.828 121.223 0.042 0.000 2.046 85 L HA 0.064 4.522 4.340 0.197 0.000 0.208 85 L C 3.056 179.916 176.870 -0.017 0.000 1.077 85 L CA 2.146 56.990 54.840 0.007 0.000 0.747 85 L CB -1.956 40.104 42.059 0.003 0.000 0.896 85 L HN 0.533 nan 8.230 nan 0.000 0.432 86 G N -0.140 108.662 108.800 0.004 0.000 2.459 86 G HA2 -0.279 3.800 3.960 0.197 0.000 0.217 86 G HA3 -0.279 3.800 3.960 0.197 0.000 0.217 86 G C 1.800 176.671 174.900 -0.047 0.000 1.183 86 G CA 0.620 45.710 45.100 -0.018 0.000 0.776 86 G HN 0.317 nan 8.290 nan 0.000 0.552 87 K N -0.112 120.264 120.400 -0.041 0.000 2.057 87 K HA -0.051 4.387 4.320 0.197 0.000 0.207 87 K C 2.808 179.373 176.600 -0.058 0.000 1.049 87 K CA 1.543 57.788 56.287 -0.070 0.000 0.931 87 K CB -0.377 32.093 32.500 -0.050 0.000 0.714 87 K HN 0.226 nan 8.250 nan 0.000 0.440 88 T N 1.226 115.758 114.554 -0.037 0.000 2.635 88 T HA -0.242 4.226 4.350 0.197 0.000 0.267 88 T C 2.020 176.690 174.700 -0.051 0.000 1.040 88 T CA 1.668 63.746 62.100 -0.036 0.000 1.156 88 T CB -0.404 68.448 68.868 -0.027 0.000 0.863 88 T HN 0.366 nan 8.240 nan 0.000 0.430 89 A N 1.140 123.924 122.820 -0.061 0.000 1.908 89 A HA -0.040 4.399 4.320 0.197 0.000 0.218 89 A C 2.271 179.808 177.584 -0.078 0.000 1.181 89 A CA 1.477 53.469 52.037 -0.074 0.000 0.627 89 A CB -0.854 18.095 19.000 -0.084 0.000 0.818 89 A HN 0.405 nan 8.150 nan 0.000 0.445 90 L N -0.686 120.487 121.223 -0.083 0.000 2.017 90 L HA -0.131 4.327 4.340 0.197 0.000 0.208 90 L C 2.266 179.087 176.870 -0.082 0.000 1.073 90 L CA 2.174 56.957 54.840 -0.096 0.000 0.745 90 L CB -0.635 41.342 42.059 -0.137 0.000 0.894 90 L HN 0.382 nan 8.230 nan 0.000 0.432 91 L N -1.371 119.810 121.223 -0.072 0.000 2.083 91 L HA -0.137 4.321 4.340 0.197 0.000 0.209 91 L C 2.320 179.168 176.870 -0.035 0.000 1.083 91 L CA 1.744 56.552 54.840 -0.053 0.000 0.752 91 L CB -0.650 41.383 42.059 -0.044 0.000 0.899 91 L HN 0.112 nan 8.230 nan 0.000 0.433 92 V N -0.308 119.584 119.914 -0.037 0.000 2.261 92 V HA -0.316 3.922 4.120 0.197 0.000 0.246 92 V C 2.577 178.676 176.094 0.008 0.000 1.047 92 V CA 2.148 64.435 62.300 -0.022 0.000 1.015 92 V CB -0.580 31.220 31.823 -0.038 0.000 0.642 92 V HN 0.445 nan 8.190 nan 0.000 0.446 93 L N -0.660 120.556 121.223 -0.011 0.000 1.989 93 L HA -0.225 4.233 4.340 0.197 0.000 0.211 93 L C 2.417 179.367 176.870 0.132 0.000 1.071 93 L CA 1.733 56.603 54.840 0.051 0.000 0.749 93 L CB -0.596 41.423 42.059 -0.066 0.000 0.890 93 L HN 0.297 nan 8.230 nan 0.000 0.431 94 L N -1.295 119.946 121.223 0.030 0.000 2.131 94 L HA -0.169 4.289 4.340 0.197 0.000 0.210 94 L C 2.637 179.507 176.870 -0.001 0.000 1.092 94 L CA 0.906 55.748 54.840 0.003 0.000 0.759 94 L CB -0.541 41.485 42.059 -0.056 0.000 0.903 94 L HN 0.183 nan 8.230 nan 0.000 0.435 95 S N 0.094 115.793 115.700 -0.002 0.000 2.383 95 S HA -0.082 4.507 4.470 0.197 0.000 0.227 95 S C 2.181 176.768 174.600 -0.021 0.000 1.026 95 S CA 1.063 59.254 58.200 -0.014 0.000 0.981 95 S CB -0.198 62.994 63.200 -0.013 0.000 0.818 95 S HN 0.482 nan 8.310 nan 0.000 0.472 96 A N 0.421 123.244 122.820 0.005 0.000 2.121 96 A HA 0.348 4.787 4.320 0.197 0.000 0.218 96 A C 1.824 179.300 177.584 -0.181 0.000 1.154 96 A CA 1.431 53.440 52.037 -0.046 0.000 0.679 96 A CB -0.730 18.317 19.000 0.080 0.000 0.795 96 A HN 0.910 nan 8.150 nan 0.000 0.458 97 G N -3.094 105.633 108.800 -0.122 0.000 2.192 97 G HA2 -0.172 3.907 3.960 0.197 0.000 0.193 97 G HA3 -0.172 3.907 3.960 0.197 0.000 0.193 97 G C 0.058 174.870 174.900 -0.147 0.000 0.999 97 G CA -0.072 44.932 45.100 -0.160 0.000 0.659 97 G HN 0.268 nan 8.290 nan 0.000 0.503 98 F N 1.532 121.469 119.950 -0.022 0.000 2.485 98 F HA 0.536 5.180 4.527 0.196 0.000 0.327 98 F C 0.834 176.637 175.800 0.005 0.000 1.203 98 F CA -0.091 57.916 58.000 0.012 0.000 1.295 98 F CB 0.583 39.580 39.000 -0.006 0.000 1.191 98 F HN -0.103 nan 8.300 nan 0.000 0.588 99 E N 1.464 121.840 120.200 0.293 0.000 2.114 99 E HA 0.616 5.084 4.350 0.197 0.000 0.266 99 E C -0.738 175.942 176.600 0.134 0.000 0.896 99 E CA -0.458 56.019 56.400 0.128 0.000 0.750 99 E CB 1.357 31.149 29.700 0.153 0.000 1.121 99 E HN 0.596 nan 8.360 nan 0.000 0.413 100 A N 2.989 125.759 122.820 -0.083 0.000 2.532 100 A HA 0.862 5.300 4.320 0.197 0.000 0.290 100 A C -1.511 175.828 177.584 -0.409 0.000 1.143 100 A CA -0.598 51.414 52.037 -0.042 0.000 0.728 100 A CB 1.275 20.297 19.000 0.036 0.000 1.317 100 A HN 0.458 nan 8.150 nan 0.000 0.414 101 Y N -0.892 119.417 120.300 0.016 0.000 2.677 101 Y HA 0.576 5.241 4.550 0.191 0.000 0.334 101 Y C -0.113 175.738 175.900 -0.081 0.000 1.154 101 Y CA -0.552 57.518 58.100 -0.051 0.000 1.070 101 Y CB 1.794 40.233 38.460 -0.034 0.000 1.294 101 Y HN 0.780 nan 8.280 nan 0.000 0.475 102 E N 1.195 121.399 120.200 0.007 0.000 2.166 102 E HA 0.407 4.875 4.350 0.197 0.000 0.275 102 E C -1.483 175.208 176.600 0.152 0.000 0.941 102 E CA -1.037 55.336 56.400 -0.044 0.000 0.784 102 E CB 1.257 30.724 29.700 -0.387 0.000 1.115 102 E HN 0.554 nan 8.360 nan 0.000 0.399 103 L N 4.360 125.692 121.223 0.182 0.000 2.562 103 L HA 0.193 4.651 4.340 0.197 0.000 0.271 103 L C 0.122 177.146 176.870 0.256 0.000 1.167 103 L CA 0.590 55.535 54.840 0.175 0.000 0.917 103 L CB -0.177 41.979 42.059 0.161 0.000 1.187 103 L HN 0.712 nan 8.230 nan 0.000 0.482 104 A N 0.000 122.934 122.820 0.190 0.000 2.254 104 A HA 0.000 4.438 4.320 0.197 0.000 0.244 104 A CA 0.000 52.090 52.037 0.088 0.000 0.836 104 A CB 0.000 18.996 19.000 -0.006 0.000 0.831 104 A HN 0.000 nan 8.150 nan 0.000 0.486