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_D DATA FIRST_RESID 2 DATA SEQUENCE NDKKIELLTT YLSLYIDHHT VLADXXXXXX KYVVLDVRNA PAXXXXXXIK DATA SEQUENCE GAIAXPAKDL ATRIGELDPA KTYVVYXXXX 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 0.000 175.516 175.510 0.009 0.000 1.280 2 N CA 0.000 53.054 53.050 0.006 0.000 0.885 2 N CB 0.000 38.490 38.487 0.006 0.000 1.341 3 D N 1.314 121.720 120.400 0.010 0.000 2.116 3 D HA -0.133 4.598 4.640 0.152 0.000 0.193 3 D C 1.812 178.121 176.300 0.015 0.000 0.998 3 D CA 1.521 55.529 54.000 0.013 0.000 0.836 3 D CB 0.426 41.233 40.800 0.011 0.000 0.951 3 D HN 0.274 nan 8.370 nan 0.000 0.449 4 K N 0.481 120.889 120.400 0.013 0.000 2.002 4 K HA -0.107 4.304 4.320 0.152 0.000 0.209 4 K C 2.063 178.672 176.600 0.015 0.000 1.048 4 K CA 0.935 57.231 56.287 0.014 0.000 0.930 4 K CB -0.020 32.486 32.500 0.010 0.000 0.714 4 K HN 0.074 nan 8.250 nan 0.000 0.438 5 K N 0.834 121.240 120.400 0.010 0.000 2.020 5 K HA -0.158 4.253 4.320 0.152 0.000 0.212 5 K C 2.194 178.805 176.600 0.017 0.000 1.050 5 K CA 1.571 57.863 56.287 0.008 0.000 0.929 5 K CB -0.332 32.169 32.500 0.003 0.000 0.714 5 K HN 0.121 nan 8.250 nan 0.000 0.443 6 I N 0.947 121.529 120.570 0.020 0.000 2.208 6 I HA -0.262 3.999 4.170 0.152 0.000 0.245 6 I C 2.525 178.665 176.117 0.038 0.000 1.097 6 I CA 1.171 62.488 61.300 0.028 0.000 1.363 6 I CB -0.194 37.819 38.000 0.023 0.000 1.051 6 I HN 0.179 nan 8.210 nan 0.000 0.413 7 E N 1.036 121.257 120.200 0.035 0.000 2.077 7 E HA -0.237 4.205 4.350 0.152 0.000 0.193 7 E C 1.946 178.580 176.600 0.057 0.000 0.989 7 E CA 1.232 57.657 56.400 0.042 0.000 0.800 7 E CB -0.228 29.492 29.700 0.033 0.000 0.746 7 E HN 0.320 nan 8.360 nan 0.000 0.452 8 L N -0.119 121.136 121.223 0.053 0.000 2.072 8 L HA 0.001 4.432 4.340 0.152 0.000 0.205 8 L C 1.991 178.928 176.870 0.112 0.000 1.079 8 L CA 1.512 56.395 54.840 0.071 0.000 0.752 8 L CB -0.455 41.627 42.059 0.038 0.000 0.906 8 L HN 0.227 nan 8.230 nan 0.000 0.436 9 L N -1.139 120.136 121.223 0.086 0.000 2.093 9 L HA -0.162 4.269 4.340 0.152 0.000 0.208 9 L C 2.318 179.281 176.870 0.154 0.000 1.085 9 L CA 1.574 56.483 54.840 0.115 0.000 0.755 9 L CB -1.090 41.007 42.059 0.063 0.000 0.904 9 L HN 0.244 nan 8.230 nan 0.000 0.435 10 T N -1.251 113.369 114.554 0.110 0.000 2.674 10 T HA -0.175 4.266 4.350 0.152 0.000 0.265 10 T C 1.916 176.688 174.700 0.121 0.000 1.039 10 T CA 1.988 64.149 62.100 0.102 0.000 1.150 10 T CB -0.285 68.626 68.868 0.071 0.000 0.864 10 T HN 0.306 nan 8.240 nan 0.000 0.427 11 T N 0.747 115.373 114.554 0.120 0.000 2.821 11 T HA -0.060 4.381 4.350 0.152 0.000 0.267 11 T C 1.609 176.393 174.700 0.141 0.000 1.046 11 T CA 0.889 63.056 62.100 0.111 0.000 1.139 11 T CB -0.420 68.503 68.868 0.091 0.000 0.871 11 T HN 0.427 nan 8.240 nan 0.000 0.454 12 Y N 1.554 121.906 120.300 0.086 0.000 2.181 12 Y HA -0.001 4.591 4.550 0.069 0.000 0.288 12 Y C 1.900 177.929 175.900 0.215 0.000 1.146 12 Y CA 1.115 59.291 58.100 0.126 0.000 1.164 12 Y CB -0.346 38.191 38.460 0.128 0.000 0.982 12 Y HN 0.124 nan 8.280 nan 0.000 0.515 13 L N -0.336 121.062 121.223 0.293 0.000 2.291 13 L HA -0.129 4.302 4.340 0.152 0.000 0.214 13 L C 2.470 179.456 176.870 0.193 0.000 1.120 13 L CA 1.169 56.169 54.840 0.267 0.000 0.799 13 L CB -0.647 41.532 42.059 0.199 0.000 0.925 13 L HN 0.302 nan 8.230 nan 0.000 0.446 14 S N -0.251 115.529 115.700 0.134 0.000 2.515 14 S HA -0.043 4.519 4.470 0.152 0.000 0.231 14 S C 1.694 176.383 174.600 0.149 0.000 0.987 14 S CA 0.506 58.788 58.200 0.137 0.000 0.936 14 S CB -0.386 62.881 63.200 0.111 0.000 0.766 14 S HN 0.433 nan 8.310 nan 0.000 0.528 15 L N -0.831 120.396 121.223 0.006 0.000 2.418 15 L HA 0.290 4.722 4.340 0.152 0.000 0.218 15 L C 0.130 176.888 176.870 -0.188 0.000 1.125 15 L CA 0.187 54.921 54.840 -0.177 0.000 0.835 15 L CB -0.307 41.458 42.059 -0.491 0.000 0.953 15 L HN 0.280 nan 8.230 nan 0.000 0.454 16 Y N -0.419 119.910 120.300 0.049 0.000 2.457 16 Y HA 0.542 5.152 4.550 0.100 0.000 0.333 16 Y C -0.074 175.807 175.900 -0.033 0.000 1.119 16 Y CA -0.840 57.277 58.100 0.029 0.000 1.143 16 Y CB 2.028 40.475 38.460 -0.022 0.000 1.230 16 Y HN -0.233 nan 8.280 nan 0.000 0.469 17 I N 1.683 122.312 120.570 0.099 0.000 2.608 17 I HA 0.278 4.540 4.170 0.152 0.000 0.295 17 I C -0.815 175.247 176.117 -0.091 0.000 1.049 17 I CA -0.834 60.373 61.300 -0.154 0.000 1.063 17 I CB 1.269 39.081 38.000 -0.313 0.000 1.248 17 I HN 0.585 nan 8.210 nan 0.000 0.424 18 D N 5.213 125.520 120.400 -0.155 0.000 2.455 18 D HA -0.031 4.700 4.640 0.152 0.000 0.241 18 D C 0.958 177.147 176.300 -0.185 0.000 1.138 18 D CA 0.373 54.261 54.000 -0.187 0.000 0.877 18 D CB 0.962 41.633 40.800 -0.215 0.000 1.187 18 D HN 0.688 nan 8.370 nan 0.000 0.451 19 H N 2.173 121.234 119.070 -0.015 0.000 2.387 19 H HA -0.145 4.500 4.556 0.147 0.000 0.299 19 H C 1.844 177.168 175.328 -0.005 0.000 1.090 19 H CA 2.143 58.174 56.048 -0.029 0.000 1.332 19 H CB -0.551 29.194 29.762 -0.028 0.000 1.386 19 H HN 0.647 nan 8.280 nan 0.000 0.516 20 H N 0.626 119.465 119.070 -0.385 0.000 2.319 20 H HA -0.121 4.525 4.556 0.150 0.000 0.299 20 H C 1.761 177.044 175.328 -0.076 0.000 1.092 20 H CA 2.612 58.584 56.048 -0.125 0.000 1.302 20 H CB -0.243 29.385 29.762 -0.223 0.000 1.373 20 H HN 0.431 nan 8.280 nan 0.000 0.497 21 T N -0.068 114.504 114.554 0.029 0.000 2.684 21 T HA -0.178 4.264 4.350 0.152 0.000 0.267 21 T C 2.181 176.897 174.700 0.027 0.000 1.036 21 T CA 1.674 63.796 62.100 0.036 0.000 1.148 21 T CB -0.552 68.302 68.868 -0.023 0.000 0.863 21 T HN 0.153 nan 8.240 nan 0.000 0.436 22 V N 1.234 121.101 119.914 -0.078 0.000 2.244 22 V HA -0.073 4.138 4.120 0.152 0.000 0.244 22 V C 2.454 178.557 176.094 0.016 0.000 1.042 22 V CA 1.375 63.646 62.300 -0.048 0.000 1.006 22 V CB -0.802 30.936 31.823 -0.142 0.000 0.641 22 V HN 0.305 nan 8.190 nan 0.000 0.446 23 L N -0.084 121.121 121.223 -0.029 0.000 2.187 23 L HA -0.184 4.248 4.340 0.152 0.000 0.213 23 L C 2.458 179.283 176.870 -0.075 0.000 1.100 23 L CA 1.565 56.378 54.840 -0.045 0.000 0.765 23 L CB -0.504 41.527 42.059 -0.047 0.000 0.904 23 L HN 0.353 nan 8.230 nan 0.000 0.437 24 A N -0.755 121.994 122.820 -0.118 0.000 1.841 24 A HA -0.198 4.213 4.320 0.152 0.000 0.214 24 A C 1.232 178.795 177.584 -0.034 0.000 1.195 24 A CA 1.150 53.104 52.037 -0.138 0.000 0.611 24 A CB -0.651 18.242 19.000 -0.177 0.000 0.835 24 A HN 0.463 nan 8.150 nan 0.000 0.443 33 Y N 1.394 121.648 120.300 -0.077 0.000 2.457 33 Y HA 0.554 5.199 4.550 0.158 0.000 0.333 33 Y C -0.109 175.682 175.900 -0.181 0.000 1.119 33 Y CA -1.247 56.783 58.100 -0.117 0.000 1.143 33 Y CB 1.840 40.268 38.460 -0.054 0.000 1.230 33 Y HN -0.233 nan 8.280 nan 0.000 0.469 34 V N 3.488 123.318 119.914 -0.139 0.000 2.380 34 V HA 0.216 4.427 4.120 0.152 0.000 0.272 34 V C -0.411 175.637 176.094 -0.077 0.000 1.011 34 V CA -0.957 61.209 62.300 -0.223 0.000 0.826 34 V CB 0.759 32.239 31.823 -0.571 0.000 1.040 34 V HN 0.608 nan 8.190 nan 0.000 0.441 35 V N 5.637 125.579 119.914 0.047 0.000 2.901 35 V HA 0.126 4.337 4.120 0.152 0.000 0.307 35 V C 0.193 176.384 176.094 0.161 0.000 1.084 35 V CA 0.394 62.767 62.300 0.122 0.000 1.184 35 V CB 0.865 32.764 31.823 0.128 0.000 0.941 35 V HN 0.617 nan 8.190 nan 0.000 0.493 36 L N 3.492 124.824 121.223 0.182 0.000 2.471 36 L HA 0.345 4.776 4.340 0.152 0.000 0.263 36 L C -0.337 176.535 176.870 0.004 0.000 0.985 36 L CA -0.503 54.404 54.840 0.111 0.000 0.868 36 L CB 1.653 43.769 42.059 0.095 0.000 1.203 36 L HN 0.608 nan 8.230 nan 0.000 0.429 37 D N 3.007 123.384 120.400 -0.040 0.000 2.346 37 D HA 0.035 4.766 4.640 0.152 0.000 0.267 37 D C 0.903 177.050 176.300 -0.254 0.000 1.320 37 D CA 0.011 53.809 54.000 -0.336 0.000 0.951 37 D CB 1.491 42.194 40.800 -0.162 0.000 1.079 37 D HN 0.360 nan 8.370 nan 0.000 0.509 38 V N 2.127 121.862 119.914 -0.298 0.000 3.499 38 V HA 0.276 4.487 4.120 0.152 0.000 0.308 38 V C 0.742 176.738 176.094 -0.163 0.000 1.319 38 V CA -0.469 61.723 62.300 -0.180 0.000 1.194 38 V CB -0.846 30.893 31.823 -0.140 0.000 1.072 38 V HN 0.194 nan 8.190 nan 0.000 0.426 39 R N 1.828 122.209 120.500 -0.199 0.000 2.442 39 R HA 0.333 4.764 4.340 0.152 0.000 0.291 39 R C 0.845 177.095 176.300 -0.083 0.000 1.069 39 R CA 0.077 56.098 56.100 -0.132 0.000 1.022 39 R CB 0.294 30.515 30.300 -0.131 0.000 0.976 39 R HN 0.317 nan 8.270 nan 0.000 0.443 40 N N 1.684 120.348 118.700 -0.059 0.000 2.409 40 N HA 0.002 4.833 4.740 0.152 0.000 0.174 40 N C 0.369 175.861 175.510 -0.030 0.000 1.037 40 N CA 0.405 53.430 53.050 -0.042 0.000 0.898 40 N CB 0.009 38.476 38.487 -0.035 0.000 1.010 40 N HN 0.634 nan 8.380 nan 0.000 0.445 41 A N 2.422 125.226 122.820 -0.027 0.000 2.609 41 A HA 0.096 4.507 4.320 0.152 0.000 0.235 41 A C -1.914 175.662 177.584 -0.014 0.000 1.092 41 A CA -0.352 51.675 52.037 -0.016 0.000 0.780 41 A CB -0.871 18.122 19.000 -0.012 0.000 1.031 41 A HN 0.046 nan 8.150 nan 0.000 0.515 42 P HA 0.278 nan 4.420 nan 0.000 0.260 42 P C 0.252 177.551 177.300 -0.003 0.000 1.185 42 P CA 0.840 63.937 63.100 -0.005 0.000 0.763 42 P CB 0.390 32.089 31.700 -0.002 0.000 0.776 51 K N 2.028 122.421 120.400 -0.012 0.000 2.276 51 K HA 0.500 4.911 4.320 0.152 0.000 0.259 51 K C 1.177 177.789 176.600 0.019 0.000 1.001 51 K CA 1.657 57.948 56.287 0.007 0.000 0.927 51 K CB 0.407 32.905 32.500 -0.004 0.000 0.969 51 K HN 0.885 nan 8.250 nan 0.000 0.490 52 G N 0.745 109.561 108.800 0.027 0.000 2.238 52 G HA2 -0.339 3.712 3.960 0.152 0.000 0.270 52 G HA3 -0.339 3.712 3.960 0.152 0.000 0.270 52 G C 0.197 175.130 174.900 0.055 0.000 0.977 52 G CA 0.695 45.814 45.100 0.032 0.000 0.639 52 G HN 0.875 nan 8.290 nan 0.000 0.544 53 A N 0.334 123.202 122.820 0.081 0.000 2.491 53 A HA 0.593 5.004 4.320 0.152 0.000 0.261 53 A C 0.635 178.281 177.584 0.104 0.000 1.101 53 A CA -0.021 52.096 52.037 0.134 0.000 0.772 53 A CB 0.071 19.224 19.000 0.254 0.000 1.043 53 A HN 0.700 nan 8.150 nan 0.000 0.501 54 I N 2.966 123.591 120.570 0.093 0.000 2.396 54 I HA 0.278 4.539 4.170 0.152 0.000 0.289 54 I C 1.198 177.343 176.117 0.047 0.000 1.056 54 I CA -0.199 61.142 61.300 0.067 0.000 1.365 54 I CB 0.970 39.016 38.000 0.076 0.000 1.407 54 I HN 0.787 nan 8.210 nan 0.000 0.509 58 A N 1.986 124.766 122.820 -0.066 0.000 1.877 58 A HA -0.191 4.220 4.320 0.152 0.000 0.216 58 A C 1.669 179.224 177.584 -0.049 0.000 1.186 58 A CA 2.104 54.104 52.037 -0.062 0.000 0.620 58 A CB -0.512 18.454 19.000 -0.057 0.000 0.822 58 A HN 0.725 nan 8.150 nan 0.000 0.443 59 K N -1.080 119.296 120.400 -0.041 0.000 2.360 59 K HA -0.105 4.306 4.320 0.152 0.000 0.201 59 K C 0.131 176.712 176.600 -0.032 0.000 1.046 59 K CA 1.583 57.850 56.287 -0.032 0.000 0.945 59 K CB -0.124 32.360 32.500 -0.026 0.000 0.750 59 K HN 0.385 nan 8.250 nan 0.000 0.464 60 D N 0.503 120.880 120.400 -0.038 0.000 2.441 60 D HA 0.001 4.733 4.640 0.152 0.000 0.210 60 D C 1.586 177.858 176.300 -0.047 0.000 1.102 60 D CA -0.042 53.937 54.000 -0.037 0.000 0.840 60 D CB 0.332 41.112 40.800 -0.033 0.000 0.990 60 D HN 0.094 nan 8.370 nan 0.000 0.505 61 L N 1.903 123.090 121.223 -0.059 0.000 2.042 61 L HA -0.091 4.340 4.340 0.152 0.000 0.210 61 L C 2.137 178.965 176.870 -0.070 0.000 1.076 61 L CA 1.706 56.497 54.840 -0.082 0.000 0.749 61 L CB -0.494 41.506 42.059 -0.098 0.000 0.893 61 L HN -0.049 nan 8.230 nan 0.000 0.432 62 A N -2.127 120.664 122.820 -0.049 0.000 2.121 62 A HA -0.101 4.310 4.320 0.152 0.000 0.218 62 A C 2.060 179.630 177.584 -0.023 0.000 1.154 62 A CA 1.803 53.821 52.037 -0.031 0.000 0.679 62 A CB -0.805 18.181 19.000 -0.024 0.000 0.795 62 A HN 0.538 nan 8.150 nan 0.000 0.458 63 T N -0.953 113.584 114.554 -0.027 0.000 3.037 63 T HA 0.112 4.554 4.350 0.152 0.000 0.251 63 T C 1.139 175.826 174.700 -0.021 0.000 1.079 63 T CA 0.433 62.521 62.100 -0.020 0.000 1.067 63 T CB 0.068 68.925 68.868 -0.019 0.000 0.948 63 T HN 0.520 nan 8.240 nan 0.000 0.496 64 R N 0.419 120.899 120.500 -0.034 0.000 2.700 64 R HA 0.479 4.911 4.340 0.152 0.000 0.399 64 R C 1.245 177.511 176.300 -0.056 0.000 1.115 64 R CA -0.117 55.960 56.100 -0.038 0.000 1.058 64 R CB -0.022 30.251 30.300 -0.045 0.000 1.389 64 R HN 0.271 nan 8.270 nan 0.000 0.582 65 I N -0.023 120.526 120.570 -0.035 0.000 2.500 65 I HA -0.045 4.216 4.170 0.152 0.000 0.252 65 I C 1.858 178.004 176.117 0.048 0.000 1.142 65 I CA 1.149 62.438 61.300 -0.019 0.000 1.451 65 I CB 0.077 38.108 38.000 0.051 0.000 1.093 65 I HN 0.405 nan 8.210 nan 0.000 0.430 66 G N 0.398 109.223 108.800 0.042 0.000 2.479 66 G HA2 -0.247 3.804 3.960 0.152 0.000 0.220 66 G HA3 -0.247 3.804 3.960 0.152 0.000 0.220 66 G C 1.384 176.318 174.900 0.057 0.000 1.115 66 G CA 0.675 45.809 45.100 0.057 0.000 0.757 66 G HN 0.493 nan 8.290 nan 0.000 0.560 67 E N -0.113 120.101 120.200 0.024 0.000 2.072 67 E HA 0.026 4.467 4.350 0.152 0.000 0.191 67 E C 0.726 177.351 176.600 0.043 0.000 0.985 67 E CA -0.058 56.356 56.400 0.023 0.000 0.801 67 E CB -0.168 29.530 29.700 -0.003 0.000 0.750 67 E HN 0.357 nan 8.360 nan 0.000 0.452 68 L N 2.402 123.609 121.223 -0.028 0.000 2.525 68 L HA 0.014 4.446 4.340 0.152 0.000 0.278 68 L C 0.468 177.482 176.870 0.240 0.000 1.218 68 L CA -0.169 54.629 54.840 -0.071 0.000 0.878 68 L CB -0.010 41.567 42.059 -0.804 0.000 1.127 68 L HN 0.034 nan 8.230 nan 0.000 0.492 69 D N 4.422 125.041 120.400 0.365 0.000 2.313 69 D HA 0.183 4.914 4.640 0.152 0.000 0.239 69 D C -1.705 174.898 176.300 0.504 0.000 1.142 69 D CA -1.961 52.249 54.000 0.349 0.000 0.847 69 D CB 1.966 42.904 40.800 0.231 0.000 1.082 69 D HN 0.207 nan 8.370 nan 0.000 0.480 70 P HA -0.149 nan 4.420 nan 0.000 0.217 70 P C 0.880 178.325 177.300 0.241 0.000 1.151 70 P CA 1.407 64.668 63.100 0.269 0.000 0.849 70 P CB 0.205 31.892 31.700 -0.021 0.000 0.787 71 A N -1.371 121.549 122.820 0.166 0.000 2.216 71 A HA -0.102 4.310 4.320 0.152 0.000 0.214 71 A C 0.985 178.635 177.584 0.111 0.000 1.160 71 A CA 0.968 53.071 52.037 0.109 0.000 0.725 71 A CB -0.804 18.234 19.000 0.063 0.000 0.784 71 A HN 0.223 nan 8.150 nan 0.000 0.472 72 K N -0.396 120.107 120.400 0.173 0.000 2.087 72 K HA 0.465 4.876 4.320 0.152 0.000 0.255 72 K C -0.780 175.890 176.600 0.117 0.000 0.988 72 K CA -0.257 56.062 56.287 0.053 0.000 0.915 72 K CB 1.040 33.482 32.500 -0.097 0.000 1.043 72 K HN 0.010 nan 8.250 nan 0.000 0.457 73 T N 1.901 116.464 114.554 0.015 0.000 2.770 73 T HA 0.295 4.737 4.350 0.152 0.000 0.283 73 T C -0.994 173.759 174.700 0.088 0.000 0.988 73 T CA -0.504 61.719 62.100 0.206 0.000 0.957 73 T CB 0.064 69.159 68.868 0.378 0.000 0.930 73 T HN 0.249 nan 8.240 nan 0.000 0.443 74 Y N 1.647 122.043 120.300 0.159 0.000 2.334 74 Y HA 0.544 5.184 4.550 0.150 0.000 0.328 74 Y C 0.240 176.195 175.900 0.092 0.000 1.130 74 Y CA -0.771 57.377 58.100 0.079 0.000 1.163 74 Y CB 1.189 39.604 38.460 -0.074 0.000 1.207 74 Y HN 0.279 nan 8.280 nan 0.000 0.471 75 V N 4.276 124.298 119.914 0.181 0.000 2.487 75 V HA 0.504 4.715 4.120 0.152 0.000 0.298 75 V C -0.719 175.463 176.094 0.147 0.000 1.028 75 V CA -0.966 61.409 62.300 0.125 0.000 0.860 75 V CB 1.508 33.348 31.823 0.029 0.000 0.991 75 V HN 0.574 nan 8.190 nan 0.000 0.427 76 V N 3.481 123.466 119.914 0.118 0.000 2.513 76 V HA 0.883 5.095 4.120 0.152 0.000 0.299 76 V C -0.824 175.364 176.094 0.156 0.000 1.035 76 V CA -0.578 61.779 62.300 0.094 0.000 0.889 76 V CB 1.292 33.120 31.823 0.007 0.000 0.988 76 V HN 0.944 nan 8.190 nan 0.000 0.440 84 T N 0.954 115.530 114.554 0.036 0.000 2.821 84 T HA -0.004 4.437 4.350 0.152 0.000 0.267 84 T C 1.987 176.689 174.700 0.004 0.000 1.046 84 T CA 0.956 63.070 62.100 0.023 0.000 1.139 84 T CB -0.576 68.303 68.868 0.018 0.000 0.871 84 T HN 0.559 nan 8.240 nan 0.000 0.454 85 L N 1.156 122.376 121.223 -0.004 0.000 2.043 85 L HA -0.020 4.411 4.340 0.152 0.000 0.212 85 L C 3.159 180.009 176.870 -0.034 0.000 1.075 85 L CA 1.629 56.456 54.840 -0.023 0.000 0.752 85 L CB -1.126 40.914 42.059 -0.031 0.000 0.891 85 L HN 0.509 nan 8.230 nan 0.000 0.432 86 G N -0.279 108.507 108.800 -0.023 0.000 2.418 86 G HA2 -0.239 3.813 3.960 0.152 0.000 0.217 86 G HA3 -0.239 3.813 3.960 0.152 0.000 0.217 86 G C 1.686 176.555 174.900 -0.051 0.000 1.158 86 G CA 0.595 45.676 45.100 -0.031 0.000 0.771 86 G HN 0.309 nan 8.290 nan 0.000 0.545 87 K N -0.093 120.281 120.400 -0.043 0.000 2.097 87 K HA -0.025 4.386 4.320 0.152 0.000 0.205 87 K C 2.795 179.362 176.600 -0.055 0.000 1.050 87 K CA 1.437 57.685 56.287 -0.065 0.000 0.938 87 K CB -0.283 32.194 32.500 -0.039 0.000 0.718 87 K HN 0.206 nan 8.250 nan 0.000 0.442 88 T N 1.304 115.835 114.554 -0.038 0.000 2.652 88 T HA -0.207 4.234 4.350 0.152 0.000 0.267 88 T C 2.052 176.722 174.700 -0.049 0.000 1.039 88 T CA 1.589 63.667 62.100 -0.036 0.000 1.153 88 T CB -0.376 68.475 68.868 -0.029 0.000 0.863 88 T HN 0.334 nan 8.240 nan 0.000 0.428 89 A N 1.299 124.084 122.820 -0.058 0.000 1.908 89 A HA -0.063 4.349 4.320 0.152 0.000 0.218 89 A C 2.271 179.808 177.584 -0.079 0.000 1.181 89 A CA 1.522 53.516 52.037 -0.072 0.000 0.627 89 A CB -0.904 18.049 19.000 -0.078 0.000 0.818 89 A HN 0.393 nan 8.150 nan 0.000 0.445 90 L N -0.603 120.571 121.223 -0.081 0.000 1.989 90 L HA -0.149 4.282 4.340 0.152 0.000 0.211 90 L C 2.306 179.128 176.870 -0.081 0.000 1.071 90 L CA 2.319 57.102 54.840 -0.094 0.000 0.749 90 L CB -0.773 41.209 42.059 -0.128 0.000 0.890 90 L HN 0.394 nan 8.230 nan 0.000 0.431 91 L N -1.173 120.009 121.223 -0.069 0.000 2.013 91 L HA -0.188 4.243 4.340 0.152 0.000 0.212 91 L C 2.383 179.232 176.870 -0.035 0.000 1.073 91 L CA 1.974 56.784 54.840 -0.050 0.000 0.753 91 L CB -0.785 41.251 42.059 -0.039 0.000 0.890 91 L HN 0.131 nan 8.230 nan 0.000 0.432 92 V N -0.253 119.639 119.914 -0.038 0.000 2.252 92 V HA -0.358 3.853 4.120 0.152 0.000 0.249 92 V C 2.599 178.693 176.094 -0.001 0.000 1.056 92 V CA 2.317 64.602 62.300 -0.025 0.000 1.022 92 V CB -0.631 31.166 31.823 -0.044 0.000 0.641 92 V HN 0.480 nan 8.190 nan 0.000 0.445 93 L N -0.800 120.405 121.223 -0.030 0.000 1.971 93 L HA -0.244 4.187 4.340 0.152 0.000 0.215 93 L C 2.402 179.342 176.870 0.118 0.000 1.072 93 L CA 1.864 56.715 54.840 0.019 0.000 0.758 93 L CB -0.634 41.364 42.059 -0.102 0.000 0.889 93 L HN 0.280 nan 8.230 nan 0.000 0.433 94 L N -1.288 119.948 121.223 0.022 0.000 2.083 94 L HA -0.206 4.226 4.340 0.152 0.000 0.209 94 L C 2.628 179.501 176.870 0.006 0.000 1.083 94 L CA 1.087 55.928 54.840 0.002 0.000 0.752 94 L CB -0.591 41.436 42.059 -0.054 0.000 0.899 94 L HN 0.218 nan 8.230 nan 0.000 0.433 95 S N 0.022 115.725 115.700 0.006 0.000 2.383 95 S HA -0.099 4.462 4.470 0.152 0.000 0.227 95 S C 2.197 176.797 174.600 -0.001 0.000 1.026 95 S CA 1.082 59.280 58.200 -0.003 0.000 0.981 95 S CB -0.237 62.961 63.200 -0.004 0.000 0.818 95 S HN 0.492 nan 8.310 nan 0.000 0.472 96 A N 0.464 123.306 122.820 0.036 0.000 2.067 96 A HA 0.347 4.758 4.320 0.152 0.000 0.219 96 A C 1.825 179.343 177.584 -0.111 0.000 1.158 96 A CA 1.483 53.530 52.037 0.016 0.000 0.661 96 A CB -0.700 18.401 19.000 0.170 0.000 0.801 96 A HN 0.931 nan 8.150 nan 0.000 0.452 97 G N -3.262 105.488 108.800 -0.083 0.000 2.205 97 G HA2 -0.135 3.917 3.960 0.152 0.000 0.180 97 G HA3 -0.135 3.917 3.960 0.152 0.000 0.180 97 G C 0.035 174.826 174.900 -0.182 0.000 1.004 97 G CA -0.130 44.873 45.100 -0.162 0.000 0.670 97 G HN 0.265 nan 8.290 nan 0.000 0.496 98 F N 1.159 121.086 119.950 -0.039 0.000 2.399 98 F HA 0.530 5.148 4.527 0.152 0.000 0.313 98 F C 1.101 176.883 175.800 -0.030 0.000 1.202 98 F CA -0.064 57.928 58.000 -0.013 0.000 1.192 98 F CB 0.725 39.708 39.000 -0.027 0.000 1.256 98 F HN 0.034 nan 8.300 nan 0.000 0.558 99 E N 1.331 121.670 120.200 0.232 0.000 2.070 99 E HA 0.564 5.005 4.350 0.152 0.000 0.261 99 E C -1.355 175.234 176.600 -0.017 0.000 0.926 99 E CA -0.441 55.985 56.400 0.044 0.000 0.760 99 E CB 0.425 30.183 29.700 0.097 0.000 1.133 99 E HN 0.665 nan 8.360 nan 0.000 0.420 100 A N 4.057 126.751 122.820 -0.210 0.000 2.350 100 A HA 0.754 5.166 4.320 0.152 0.000 0.318 100 A C -1.642 175.608 177.584 -0.556 0.000 1.132 100 A CA -0.505 51.415 52.037 -0.196 0.000 0.811 100 A CB 0.856 19.828 19.000 -0.045 0.000 1.313 100 A HN 0.601 nan 8.150 nan 0.000 0.454 101 Y N -0.935 119.368 120.300 0.006 0.000 2.615 101 Y HA 0.544 5.182 4.550 0.146 0.000 0.341 101 Y C -0.076 175.775 175.900 -0.080 0.000 1.089 101 Y CA -0.616 57.446 58.100 -0.063 0.000 1.049 101 Y CB 1.824 40.250 38.460 -0.056 0.000 1.296 101 Y HN 0.789 nan 8.280 nan 0.000 0.470 102 E N 1.185 121.394 120.200 0.015 0.000 2.191 102 E HA 0.434 4.875 4.350 0.152 0.000 0.278 102 E C -1.443 175.253 176.600 0.160 0.000 0.972 102 E CA -1.053 55.343 56.400 -0.008 0.000 0.804 102 E CB 1.241 30.788 29.700 -0.255 0.000 1.110 102 E HN 0.570 nan 8.360 nan 0.000 0.394 103 L N 4.300 125.635 121.223 0.188 0.000 2.500 103 L HA 0.242 4.673 4.340 0.152 0.000 0.272 103 L C -0.011 177.020 176.870 0.268 0.000 1.149 103 L CA 0.480 55.434 54.840 0.189 0.000 0.897 103 L CB -0.148 42.018 42.059 0.178 0.000 1.178 103 L HN 0.678 nan 8.230 nan 0.000 0.473 104 A N 0.000 122.967 122.820 0.244 0.000 2.254 104 A HA 0.000 4.411 4.320 0.152 0.000 0.244 104 A CA 0.000 52.122 52.037 0.141 0.000 0.836 104 A CB 0.000 19.021 19.000 0.036 0.000 0.831 104 A HN 0.000 nan 8.150 nan 0.000 0.486