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 3d5d_1_W DATA FIRST_RESID 1 DATA SEQUENCE MEAKAIARYV RISPRKVRLV VDLIRGKSLE EARNILRYTN KRGAYFVAKV DATA SEQUENCE LESAAANAVN NHDMLEDRLY VKAAYVDEGP ALKRVLPRAR GRADIIKKRT DATA SEQUENCE SHITVILGEK HG 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.281 176.300 -0.032 0.000 1.140 1 M CA 0.000 55.304 55.300 0.007 0.000 0.988 1 M CB 0.000 32.615 32.600 0.026 0.000 1.302 2 E N 3.371 123.518 120.200 -0.089 0.000 2.392 2 E HA 0.873 5.223 4.350 0.000 0.000 0.279 2 E C -1.864 174.564 176.600 -0.286 0.000 0.964 2 E CA -1.271 55.040 56.400 -0.148 0.000 0.777 2 E CB 1.935 31.571 29.700 -0.106 0.000 1.249 2 E HN 0.897 nan 8.360 nan 0.000 0.449 3 A N 2.484 125.129 122.820 -0.293 0.000 2.340 3 A HA 0.466 4.786 4.320 0.000 0.000 0.297 3 A C -0.599 176.857 177.584 -0.214 0.000 1.195 3 A CA -0.821 50.984 52.037 -0.386 0.000 0.769 3 A CB 0.754 19.547 19.000 -0.345 0.000 1.163 3 A HN 0.486 nan 8.150 nan 0.000 0.472 4 K N 0.668 120.966 120.400 -0.170 0.000 2.127 4 K HA 0.775 5.095 4.320 0.000 0.000 0.240 4 K C -0.198 176.354 176.600 -0.081 0.000 1.024 4 K CA -0.144 56.080 56.287 -0.106 0.000 0.918 4 K CB 1.465 33.923 32.500 -0.069 0.000 1.108 4 K HN 1.013 nan 8.250 nan 0.000 0.485 5 A N 1.784 124.556 122.820 -0.080 0.000 2.458 5 A HA 0.336 4.656 4.320 0.000 0.000 0.304 5 A C -1.171 176.370 177.584 -0.072 0.000 1.026 5 A CA -0.698 51.302 52.037 -0.061 0.000 1.021 5 A CB 0.145 19.112 19.000 -0.055 0.000 1.479 5 A HN 0.573 nan 8.150 nan 0.000 0.385 6 I N 1.755 122.292 120.570 -0.054 0.000 2.474 6 I HA 0.656 4.826 4.170 0.000 0.000 0.294 6 I C 0.612 176.724 176.117 -0.008 0.000 1.005 6 I CA -0.804 60.466 61.300 -0.050 0.000 1.113 6 I CB 2.321 40.289 38.000 -0.054 0.000 1.289 6 I HN 0.742 nan 8.210 nan 0.000 0.436 7 A N 6.873 129.706 122.820 0.022 0.000 2.654 7 A HA 0.502 4.822 4.320 0.000 0.000 0.345 7 A C 0.089 177.757 177.584 0.139 0.000 1.368 7 A CA -0.577 51.498 52.037 0.064 0.000 0.895 7 A CB 0.025 19.067 19.000 0.070 0.000 1.143 7 A HN 0.732 nan 8.150 nan 0.000 0.490 8 R N 0.455 121.060 120.500 0.176 0.000 2.679 8 R HA 0.309 4.649 4.340 0.000 0.000 0.269 8 R C -0.728 175.874 176.300 0.503 0.000 1.076 8 R CA -0.211 56.159 56.100 0.449 0.000 1.160 8 R CB 0.192 30.630 30.300 0.229 0.000 1.054 8 R HN 0.708 nan 8.270 nan 0.000 0.507 9 Y N -1.176 119.274 120.300 0.250 0.000 2.994 9 Y HA -0.207 4.343 4.550 -0.000 0.000 0.168 9 Y C -0.812 175.075 175.900 -0.021 0.000 1.648 9 Y CA -0.591 57.545 58.100 0.061 0.000 0.924 9 Y CB -1.245 37.261 38.460 0.076 0.000 1.415 9 Y HN 0.203 nan 8.280 nan 0.000 0.391 10 V N 2.907 122.809 119.914 -0.021 0.000 2.376 10 V HA 0.296 4.416 4.120 0.000 0.000 0.287 10 V C 0.562 176.504 176.094 -0.255 0.000 1.015 10 V CA -1.235 60.969 62.300 -0.159 0.000 0.834 10 V CB 1.599 33.248 31.823 -0.291 0.000 1.001 10 V HN 0.281 nan 8.190 nan 0.000 0.428 11 R N 4.648 125.036 120.500 -0.187 0.000 2.816 11 R HA 0.316 4.656 4.340 0.000 0.000 0.344 11 R C -0.585 175.585 176.300 -0.217 0.000 1.065 11 R CA 0.519 56.526 56.100 -0.155 0.000 0.995 11 R CB -0.515 29.748 30.300 -0.062 0.000 0.984 11 R HN 0.731 nan 8.270 nan 0.000 0.435 12 I N 0.007 120.450 120.570 -0.210 0.000 0.000 12 I HA -0.051 4.119 4.170 0.000 0.000 0.000 12 I C -0.901 175.132 176.117 -0.140 0.000 0.000 12 I CA -0.300 60.893 61.300 -0.178 0.000 0.000 12 I CB 2.060 39.895 38.000 -0.275 0.000 0.000 12 I HN 0.334 nan 8.210 nan 0.000 0.000 13 S N 6.772 122.420 115.700 -0.086 0.000 2.505 13 S HA 0.381 4.851 4.470 0.000 0.000 0.276 13 S C -1.836 172.727 174.600 -0.061 0.000 1.274 13 S CA -0.950 57.208 58.200 -0.069 0.000 1.053 13 S CB 1.187 64.362 63.200 -0.042 0.000 0.919 13 S HN 0.442 nan 8.310 nan 0.000 0.490 14 P HA -0.173 nan 4.420 nan 0.000 0.215 14 P C 1.396 178.686 177.300 -0.017 0.000 1.163 14 P CA 1.491 64.564 63.100 -0.045 0.000 0.894 14 P CB 0.038 31.713 31.700 -0.041 0.000 0.791 15 R N -0.176 120.315 120.500 -0.014 0.000 2.153 15 R HA -0.205 4.135 4.340 0.000 0.000 0.252 15 R C 2.173 178.477 176.300 0.006 0.000 1.158 15 R CA 1.735 57.834 56.100 -0.002 0.000 0.975 15 R CB -0.514 29.784 30.300 -0.004 0.000 0.871 15 R HN 0.334 nan 8.270 nan 0.000 0.450 16 K N 0.001 120.403 120.400 0.003 0.000 2.116 16 K HA -0.059 4.261 4.320 0.000 0.000 0.203 16 K C 2.139 178.757 176.600 0.030 0.000 1.052 16 K CA 1.414 57.711 56.287 0.017 0.000 0.952 16 K CB 0.070 32.580 32.500 0.017 0.000 0.729 16 K HN 0.163 nan 8.250 nan 0.000 0.446 17 V N -1.034 118.894 119.914 0.022 0.000 2.788 17 V HA -0.049 4.071 4.120 0.000 0.000 0.251 17 V C 1.912 178.027 176.094 0.035 0.000 1.068 17 V CA 0.749 63.072 62.300 0.038 0.000 1.090 17 V CB -0.540 31.296 31.823 0.022 0.000 0.710 17 V HN 0.134 nan 8.190 nan 0.000 0.467 18 R N 0.073 120.589 120.500 0.027 0.000 2.119 18 R HA -0.158 4.182 4.340 0.000 0.000 0.246 18 R C 2.212 178.534 176.300 0.036 0.000 1.146 18 R CA 2.012 58.132 56.100 0.034 0.000 0.962 18 R CB -0.775 29.542 30.300 0.029 0.000 0.863 18 R HN 0.404 nan 8.270 nan 0.000 0.442 19 L N 0.122 121.365 121.223 0.034 0.000 2.012 19 L HA -0.185 4.155 4.340 0.000 0.000 0.210 19 L C 2.452 179.345 176.870 0.039 0.000 1.073 19 L CA 1.495 56.355 54.840 0.034 0.000 0.748 19 L CB -0.838 41.241 42.059 0.033 0.000 0.891 19 L HN -0.026 nan 8.230 nan 0.000 0.431 20 V N -1.221 118.720 119.914 0.045 0.000 2.233 20 V HA -0.310 3.810 4.120 0.000 0.000 0.247 20 V C 2.460 178.579 176.094 0.042 0.000 1.050 20 V CA 1.742 64.071 62.300 0.048 0.000 1.010 20 V CB -0.794 31.066 31.823 0.063 0.000 0.637 20 V HN 0.248 nan 8.190 nan 0.000 0.444 21 V N 0.488 120.426 119.914 0.040 0.000 2.231 21 V HA -0.338 3.782 4.120 0.000 0.000 0.248 21 V C 2.330 178.447 176.094 0.039 0.000 1.054 21 V CA 2.465 64.786 62.300 0.035 0.000 1.015 21 V CB -0.907 30.938 31.823 0.037 0.000 0.638 21 V HN 0.561 nan 8.190 nan 0.000 0.444 22 D N -0.320 120.106 120.400 0.043 0.000 2.271 22 D HA -0.164 4.476 4.640 0.000 0.000 0.207 22 D C 1.919 178.242 176.300 0.039 0.000 0.983 22 D CA 1.050 55.076 54.000 0.042 0.000 0.878 22 D CB -0.205 40.618 40.800 0.039 0.000 0.920 22 D HN 0.292 nan 8.370 nan 0.000 0.479 23 L N 0.652 121.898 121.223 0.037 0.000 2.017 23 L HA -0.096 4.244 4.340 0.000 0.000 0.208 23 L C 2.193 179.085 176.870 0.038 0.000 1.073 23 L CA 1.168 56.030 54.840 0.037 0.000 0.745 23 L CB -0.472 41.610 42.059 0.037 0.000 0.894 23 L HN 0.169 nan 8.230 nan 0.000 0.432 24 I N -2.722 117.870 120.570 0.037 0.000 3.855 24 I HA 0.127 4.297 4.170 0.000 0.000 0.327 24 I C 1.021 177.164 176.117 0.044 0.000 1.359 24 I CA -0.343 60.980 61.300 0.038 0.000 1.142 24 I CB -0.530 37.487 38.000 0.028 0.000 1.041 24 I HN 0.046 nan 8.210 nan 0.000 0.403 25 R N 2.970 123.498 120.500 0.047 0.000 2.498 25 R HA 0.208 4.548 4.340 0.000 0.000 0.334 25 R C 0.753 177.098 176.300 0.075 0.000 1.106 25 R CA 1.044 57.178 56.100 0.056 0.000 0.995 25 R CB -0.611 29.722 30.300 0.055 0.000 0.989 25 R HN 0.653 nan 8.270 nan 0.000 0.455 26 G N 3.050 111.908 108.800 0.097 0.000 2.341 26 G HA2 -0.254 3.706 3.960 0.000 0.000 0.278 26 G HA3 -0.254 3.706 3.960 0.000 0.000 0.278 26 G C -0.769 174.236 174.900 0.174 0.000 1.111 26 G CA 0.088 45.294 45.100 0.176 0.000 0.982 26 G HN 0.550 nan 8.290 nan 0.000 0.502 27 K N -0.169 120.326 120.400 0.158 0.000 2.395 27 K HA 0.781 5.101 4.320 0.000 0.000 0.247 27 K C 0.561 177.252 176.600 0.152 0.000 0.973 27 K CA -0.177 56.184 56.287 0.123 0.000 0.828 27 K CB 1.571 34.115 32.500 0.074 0.000 1.272 27 K HN 0.394 nan 8.250 nan 0.000 0.439 28 S N 1.249 117.018 115.700 0.116 0.000 2.563 28 S HA -0.012 4.458 4.470 0.000 0.000 0.284 28 S C 1.275 175.927 174.600 0.087 0.000 1.331 28 S CA -0.307 57.962 58.200 0.116 0.000 1.047 28 S CB 0.181 63.424 63.200 0.072 0.000 0.859 28 S HN 0.564 nan 8.310 nan 0.000 0.514 29 L N 4.284 125.557 121.223 0.083 0.000 1.963 29 L HA -0.120 4.220 4.340 0.000 0.000 0.220 29 L C 2.517 179.409 176.870 0.037 0.000 1.076 29 L CA 2.678 57.547 54.840 0.048 0.000 0.772 29 L CB -1.071 41.011 42.059 0.039 0.000 0.892 29 L HN 0.992 nan 8.230 nan 0.000 0.435 30 E N -0.716 119.507 120.200 0.039 0.000 2.058 30 E HA -0.331 4.019 4.350 0.000 0.000 0.194 30 E C 2.149 178.771 176.600 0.037 0.000 0.997 30 E CA 1.671 58.091 56.400 0.033 0.000 0.801 30 E CB -0.229 29.491 29.700 0.033 0.000 0.746 30 E HN 0.683 nan 8.360 nan 0.000 0.450 31 E N -0.193 120.032 120.200 0.042 0.000 2.070 31 E HA -0.261 4.089 4.350 0.000 0.000 0.197 31 E C 1.892 178.518 176.600 0.042 0.000 1.004 31 E CA 1.376 57.801 56.400 0.042 0.000 0.805 31 E CB -0.170 29.557 29.700 0.044 0.000 0.744 31 E HN 0.342 nan 8.360 nan 0.000 0.451 32 A N 0.918 123.763 122.820 0.040 0.000 1.873 32 A HA -0.149 4.171 4.320 0.000 0.000 0.215 32 A C 2.118 179.717 177.584 0.025 0.000 1.186 32 A CA 1.386 53.443 52.037 0.033 0.000 0.616 32 A CB -0.444 18.572 19.000 0.027 0.000 0.823 32 A HN 0.183 nan 8.150 nan 0.000 0.442 33 R N 0.011 120.523 120.500 0.019 0.000 2.112 33 R HA -0.207 4.133 4.340 0.000 0.000 0.242 33 R C 2.041 178.352 176.300 0.019 0.000 1.137 33 R CA 2.042 58.147 56.100 0.008 0.000 0.944 33 R CB -0.622 29.682 30.300 0.006 0.000 0.857 33 R HN 0.718 nan 8.270 nan 0.000 0.435 34 N N 0.247 118.974 118.700 0.044 0.000 2.166 34 N HA -0.144 4.596 4.740 0.000 0.000 0.186 34 N C 1.875 177.445 175.510 0.101 0.000 1.019 34 N CA 1.118 54.219 53.050 0.085 0.000 0.856 34 N CB -0.167 38.376 38.487 0.093 0.000 0.993 34 N HN 0.189 nan 8.380 nan 0.000 0.426 35 I N 1.012 121.624 120.570 0.071 0.000 2.163 35 I HA -0.246 3.924 4.170 0.000 0.000 0.243 35 I C 1.909 178.063 176.117 0.062 0.000 1.085 35 I CA 0.919 62.261 61.300 0.069 0.000 1.347 35 I CB -0.229 37.801 38.000 0.050 0.000 1.044 35 I HN 0.213 nan 8.210 nan 0.000 0.408 36 L N 0.455 121.697 121.223 0.032 0.000 2.217 36 L HA -0.129 4.211 4.340 0.000 0.000 0.211 36 L C 2.623 179.480 176.870 -0.022 0.000 1.107 36 L CA 1.339 56.184 54.840 0.008 0.000 0.783 36 L CB -1.171 40.880 42.059 -0.013 0.000 0.919 36 L HN 0.294 nan 8.230 nan 0.000 0.442 37 R N -0.186 120.289 120.500 -0.043 0.000 2.096 37 R HA -0.198 4.142 4.340 0.000 0.000 0.235 37 R C 1.532 177.646 176.300 -0.311 0.000 1.127 37 R CA 1.860 57.848 56.100 -0.187 0.000 0.968 37 R CB -0.218 29.957 30.300 -0.209 0.000 0.861 37 R HN 0.244 nan 8.270 nan 0.000 0.440 38 Y N -1.064 119.243 120.300 0.012 0.000 2.453 38 Y HA 0.290 4.840 4.550 0.000 0.000 0.247 38 Y C 0.323 176.232 175.900 0.015 0.000 1.124 38 Y CA 0.170 58.277 58.100 0.012 0.000 1.243 38 Y CB 0.351 38.816 38.460 0.010 0.000 1.213 38 Y HN -0.048 nan 8.280 nan 0.000 0.523 39 T N 1.290 115.924 114.554 0.134 0.000 2.946 39 T HA -0.088 4.262 4.350 0.000 0.000 0.311 39 T C 0.269 175.014 174.700 0.075 0.000 1.063 39 T CA 0.063 62.219 62.100 0.092 0.000 1.139 39 T CB 0.071 68.979 68.868 0.067 0.000 0.994 39 T HN 0.242 nan 8.240 nan 0.000 0.547 40 N N 3.986 122.727 118.700 0.067 0.000 3.083 40 N HA 0.269 5.009 4.740 0.000 0.000 0.260 40 N C -1.060 174.479 175.510 0.049 0.000 1.163 40 N CA -0.328 52.756 53.050 0.056 0.000 1.060 40 N CB -0.147 38.371 38.487 0.051 0.000 1.345 40 N HN 0.420 nan 8.380 nan 0.000 0.515 41 K N 0.537 120.969 120.400 0.053 0.000 2.556 41 K HA 0.207 4.527 4.320 0.000 0.000 0.274 41 K C 0.430 177.074 176.600 0.074 0.000 0.966 41 K CA -0.575 55.748 56.287 0.060 0.000 0.865 41 K CB 1.721 34.260 32.500 0.065 0.000 1.444 41 K HN 0.226 nan 8.250 nan 0.000 0.433 42 R N 0.539 121.092 120.500 0.088 0.000 2.119 42 R HA -0.013 4.327 4.340 0.000 0.000 0.222 42 R C 1.515 177.951 176.300 0.227 0.000 1.088 42 R CA 1.857 58.031 56.100 0.123 0.000 0.984 42 R CB -0.322 30.049 30.300 0.120 0.000 0.884 42 R HN 0.813 nan 8.270 nan 0.000 0.447 43 G N 0.044 108.968 108.800 0.207 0.000 2.498 43 G HA2 -0.242 3.718 3.960 0.000 0.000 0.219 43 G HA3 -0.242 3.718 3.960 0.000 0.000 0.219 43 G C 1.398 176.434 174.900 0.226 0.000 1.119 43 G CA 0.696 45.948 45.100 0.254 0.000 0.766 43 G HN 0.451 nan 8.290 nan 0.000 0.552 44 A N 0.642 123.552 122.820 0.149 0.000 1.851 44 A HA -0.128 4.192 4.320 0.000 0.000 0.216 44 A C 2.114 179.739 177.584 0.068 0.000 1.195 44 A CA 1.768 53.860 52.037 0.092 0.000 0.622 44 A CB -0.963 18.076 19.000 0.064 0.000 0.831 44 A HN 0.497 nan 8.150 nan 0.000 0.444 45 Y N -0.225 120.024 120.300 -0.085 0.000 2.062 45 Y HA -0.350 4.200 4.550 0.000 0.000 0.276 45 Y C 1.957 177.704 175.900 -0.255 0.000 1.189 45 Y CA 2.455 60.409 58.100 -0.244 0.000 1.130 45 Y CB -0.604 37.585 38.460 -0.452 0.000 0.959 45 Y HN 0.287 nan 8.280 nan 0.000 0.499 46 F N -1.191 118.776 119.950 0.029 0.000 2.074 46 F HA -0.160 4.367 4.527 -0.000 0.000 0.293 46 F C 2.484 178.225 175.800 -0.099 0.000 1.116 46 F CA 1.562 59.525 58.000 -0.061 0.000 1.212 46 F CB -1.321 37.721 39.000 0.070 0.000 0.998 46 F HN -0.189 nan 8.300 nan 0.000 0.471 47 V N 0.419 120.427 119.914 0.157 0.000 2.370 47 V HA -0.388 3.732 4.120 0.000 0.000 0.252 47 V C 2.482 178.568 176.094 -0.014 0.000 1.068 47 V CA 1.851 64.184 62.300 0.056 0.000 1.061 47 V CB -1.420 30.436 31.823 0.055 0.000 0.656 47 V HN 0.406 nan 8.190 nan 0.000 0.455 48 A N -0.162 122.622 122.820 -0.059 0.000 1.832 48 A HA -0.270 4.050 4.320 0.000 0.000 0.214 48 A C 2.306 179.807 177.584 -0.139 0.000 1.200 48 A CA 2.157 54.132 52.037 -0.104 0.000 0.610 48 A CB -0.626 18.291 19.000 -0.138 0.000 0.842 48 A HN 0.508 nan 8.150 nan 0.000 0.444 49 K N -0.483 119.771 120.400 -0.242 0.000 2.127 49 K HA -0.172 4.148 4.320 0.000 0.000 0.208 49 K C 1.866 178.396 176.600 -0.117 0.000 1.047 49 K CA 1.914 58.059 56.287 -0.236 0.000 0.927 49 K CB -0.376 31.893 32.500 -0.385 0.000 0.716 49 K HN 0.295 nan 8.250 nan 0.000 0.450 50 V N 1.054 120.925 119.914 -0.072 0.000 2.283 50 V HA -0.167 3.953 4.120 0.000 0.000 0.243 50 V C 2.032 178.094 176.094 -0.052 0.000 1.039 50 V CA 1.591 63.866 62.300 -0.042 0.000 1.016 50 V CB -0.351 31.462 31.823 -0.017 0.000 0.650 50 V HN 0.495 nan 8.190 nan 0.000 0.449 51 L N 0.441 121.632 121.223 -0.054 0.000 2.081 51 L HA -0.213 4.127 4.340 0.000 0.000 0.212 51 L C 2.432 179.272 176.870 -0.051 0.000 1.080 51 L CA 3.008 57.816 54.840 -0.053 0.000 0.754 51 L CB -1.064 40.968 42.059 -0.044 0.000 0.893 51 L HN 0.601 nan 8.230 nan 0.000 0.433 52 E N 0.031 120.197 120.200 -0.057 0.000 2.007 52 E HA -0.239 4.111 4.350 0.000 0.000 0.194 52 E C 2.384 178.960 176.600 -0.041 0.000 0.999 52 E CA 2.006 58.376 56.400 -0.051 0.000 0.811 52 E CB -0.443 29.217 29.700 -0.066 0.000 0.762 52 E HN 0.450 nan 8.360 nan 0.000 0.450 53 S N -0.693 114.981 115.700 -0.043 0.000 2.402 53 S HA -0.232 4.238 4.470 0.000 0.000 0.233 53 S C 1.993 176.578 174.600 -0.025 0.000 1.030 53 S CA 1.494 59.675 58.200 -0.030 0.000 1.003 53 S CB -0.610 62.573 63.200 -0.028 0.000 0.813 53 S HN 0.448 nan 8.310 nan 0.000 0.477 54 A N 1.118 123.915 122.820 -0.037 0.000 1.940 54 A HA 0.077 4.397 4.320 0.000 0.000 0.219 54 A C 2.467 180.029 177.584 -0.038 0.000 1.176 54 A CA 2.023 54.032 52.037 -0.046 0.000 0.631 54 A CB -1.356 17.604 19.000 -0.066 0.000 0.814 54 A HN 0.797 nan 8.150 nan 0.000 0.446 55 A N -0.285 122.517 122.820 -0.030 0.000 1.898 55 A HA 0.222 4.542 4.320 0.000 0.000 0.216 55 A C 2.527 180.112 177.584 0.002 0.000 1.181 55 A CA 1.926 53.954 52.037 -0.016 0.000 0.620 55 A CB -1.083 17.909 19.000 -0.013 0.000 0.819 55 A HN 1.112 nan 8.150 nan 0.000 0.442 56 A N 0.502 123.323 122.820 0.001 0.000 1.917 56 A HA -0.284 4.036 4.320 0.000 0.000 0.219 56 A C 1.896 179.500 177.584 0.033 0.000 1.182 56 A CA 2.009 54.052 52.037 0.010 0.000 0.633 56 A CB -0.979 18.021 19.000 0.000 0.000 0.819 56 A HN 0.741 nan 8.150 nan 0.000 0.448 57 N N -0.177 118.550 118.700 0.045 0.000 2.188 57 N HA -0.008 4.732 4.740 0.000 0.000 0.184 57 N C 1.970 177.611 175.510 0.219 0.000 1.018 57 N CA 0.910 54.027 53.050 0.112 0.000 0.858 57 N CB -0.265 38.284 38.487 0.103 0.000 0.989 57 N HN 0.503 nan 8.380 nan 0.000 0.426 58 A N 0.768 123.650 122.820 0.103 0.000 1.908 58 A HA -0.123 4.197 4.320 0.000 0.000 0.218 58 A C 2.333 179.993 177.584 0.128 0.000 1.181 58 A CA 1.345 53.434 52.037 0.087 0.000 0.627 58 A CB -0.677 18.321 19.000 -0.005 0.000 0.818 58 A HN 0.097 nan 8.150 nan 0.000 0.445 59 V N 0.578 120.539 119.914 0.078 0.000 2.256 59 V HA -0.137 3.983 4.120 0.000 0.000 0.240 59 V C 1.659 177.778 176.094 0.041 0.000 1.036 59 V CA 1.807 64.138 62.300 0.051 0.000 1.008 59 V CB -0.848 30.992 31.823 0.028 0.000 0.648 59 V HN 0.537 nan 8.190 nan 0.000 0.453 60 N N 0.726 119.443 118.700 0.029 0.000 2.515 60 N HA -0.012 4.728 4.740 0.000 0.000 0.191 60 N C 0.714 176.200 175.510 -0.040 0.000 1.182 60 N CA 0.649 53.698 53.050 -0.002 0.000 0.879 60 N CB -0.226 38.259 38.487 -0.003 0.000 0.984 60 N HN 0.641 nan 8.380 nan 0.000 0.453 61 N N -1.715 116.948 118.700 -0.062 0.000 1.986 61 N HA 0.103 4.843 4.740 0.000 0.000 0.227 61 N C -0.480 174.664 175.510 -0.610 0.000 1.387 61 N CA -0.032 52.846 53.050 -0.287 0.000 0.810 61 N CB 0.558 38.861 38.487 -0.306 0.000 1.140 61 N HN 0.148 nan 8.380 nan 0.000 0.504 62 H N 0.197 119.263 119.070 -0.007 0.000 3.109 62 H HA 0.062 4.618 4.556 0.000 0.000 0.248 62 H C -0.801 174.526 175.328 -0.003 0.000 1.177 62 H CA -0.543 55.502 56.048 -0.005 0.000 0.977 62 H CB 0.128 29.885 29.762 -0.007 0.000 2.165 62 H HN 0.172 nan 8.280 nan 0.000 0.693 63 D N 0.823 121.261 120.400 0.063 0.000 2.706 63 D HA -0.265 4.375 4.640 0.000 0.000 0.230 63 D C -0.520 175.812 176.300 0.053 0.000 1.184 63 D CA 0.681 54.707 54.000 0.042 0.000 0.628 63 D CB -1.443 39.372 40.800 0.025 0.000 1.019 63 D HN 0.456 nan 8.370 nan 0.000 0.415 64 M N 0.201 119.840 119.600 0.065 0.000 2.300 64 M HA 0.417 4.897 4.480 0.000 0.000 0.348 64 M C 0.448 176.770 176.300 0.037 0.000 1.151 64 M CA -0.875 54.454 55.300 0.050 0.000 1.046 64 M CB 2.211 34.839 32.600 0.048 0.000 1.647 64 M HN -0.038 nan 8.290 nan 0.000 0.451 65 L N 2.388 123.630 121.223 0.031 0.000 2.290 65 L HA 0.143 4.483 4.340 0.000 0.000 0.284 65 L C 1.465 178.353 176.870 0.030 0.000 1.078 65 L CA 0.012 54.867 54.840 0.026 0.000 0.815 65 L CB 1.002 43.073 42.059 0.020 0.000 1.162 65 L HN 0.872 nan 8.230 nan 0.000 0.435 66 E N 2.114 122.330 120.200 0.025 0.000 2.114 66 E HA -0.265 4.085 4.350 0.000 0.000 0.199 66 E C 0.655 177.275 176.600 0.034 0.000 1.008 66 E CA 1.888 58.303 56.400 0.025 0.000 0.810 66 E CB 0.292 30.003 29.700 0.018 0.000 0.739 66 E HN 0.668 nan 8.360 nan 0.000 0.456 67 D N -0.278 120.140 120.400 0.031 0.000 2.378 67 D HA -0.106 4.534 4.640 0.000 0.000 0.227 67 D C 1.135 177.463 176.300 0.047 0.000 1.012 67 D CA 0.779 54.800 54.000 0.035 0.000 0.905 67 D CB -0.041 40.775 40.800 0.025 0.000 0.895 67 D HN 0.439 nan 8.370 nan 0.000 0.532 68 R N -0.113 120.421 120.500 0.057 0.000 2.590 68 R HA 0.206 4.546 4.340 0.000 0.000 0.410 68 R C -0.379 175.997 176.300 0.127 0.000 1.010 68 R CA -0.401 55.745 56.100 0.077 0.000 1.155 68 R CB -0.340 29.987 30.300 0.045 0.000 1.455 68 R HN -0.063 nan 8.270 nan 0.000 0.567 69 L N -1.065 120.234 121.223 0.125 0.000 2.342 69 L HA 0.697 5.037 4.340 0.000 0.000 0.271 69 L C -0.249 176.747 176.870 0.210 0.000 1.008 69 L CA -1.450 53.486 54.840 0.160 0.000 0.818 69 L CB 0.701 42.792 42.059 0.054 0.000 1.296 69 L HN 0.151 nan 8.230 nan 0.000 0.427 70 Y N -0.135 120.175 120.300 0.017 0.000 3.224 70 Y HA 0.907 5.457 4.550 0.000 0.000 0.301 70 Y C -0.702 175.202 175.900 0.008 0.000 1.663 70 Y CA -1.449 56.660 58.100 0.015 0.000 0.995 70 Y CB 1.019 39.491 38.460 0.020 0.000 1.381 70 Y HN 0.204 nan 8.280 nan 0.000 0.643 71 V N 2.164 121.977 119.914 -0.169 0.000 2.239 71 V HA 0.223 4.343 4.120 0.000 0.000 0.267 71 V C 0.790 176.672 176.094 -0.354 0.000 1.056 71 V CA -0.593 61.553 62.300 -0.256 0.000 0.830 71 V CB 0.278 32.080 31.823 -0.034 0.000 1.090 71 V HN 0.791 nan 8.190 nan 0.000 0.459 72 K N 3.893 123.848 120.400 -0.743 0.000 2.074 72 K HA -0.016 4.304 4.320 0.000 0.000 0.209 72 K C 0.576 177.146 176.600 -0.051 0.000 1.048 72 K CA 1.965 58.038 56.287 -0.356 0.000 0.926 72 K CB 0.105 32.422 32.500 -0.305 0.000 0.713 72 K HN 0.828 nan 8.250 nan 0.000 0.444 73 A N -2.099 120.686 122.820 -0.060 0.000 2.515 73 A HA 0.741 5.061 4.320 0.000 0.000 0.292 73 A C -1.673 175.930 177.584 0.033 0.000 1.065 73 A CA -0.563 51.495 52.037 0.035 0.000 0.641 73 A CB 0.614 19.663 19.000 0.082 0.000 1.306 73 A HN 0.611 nan 8.150 nan 0.000 0.441 74 A N -0.501 122.383 122.820 0.106 0.000 2.586 74 A HA 0.786 5.106 4.320 0.000 0.000 0.296 74 A C -1.324 176.351 177.584 0.151 0.000 1.040 74 A CA 0.132 52.188 52.037 0.032 0.000 0.701 74 A CB 0.470 19.452 19.000 -0.030 0.000 1.277 74 A HN 2.479 nan 8.150 nan 0.000 0.413 75 Y N -1.416 118.887 120.300 0.005 0.000 2.641 75 Y HA 0.758 5.308 4.550 0.000 0.000 0.333 75 Y C -1.237 174.675 175.900 0.020 0.000 1.174 75 Y CA -1.277 56.831 58.100 0.012 0.000 1.057 75 Y CB 0.922 39.389 38.460 0.011 0.000 1.322 75 Y HN 1.245 nan 8.280 nan 0.000 0.457 76 V N 1.990 122.001 119.914 0.162 0.000 2.667 76 V HA 0.626 4.746 4.120 0.000 0.000 0.308 76 V C -1.361 174.840 176.094 0.179 0.000 1.048 76 V CA -0.241 62.115 62.300 0.093 0.000 0.928 76 V CB 1.714 33.561 31.823 0.040 0.000 1.004 76 V HN 0.938 nan 8.190 nan 0.000 0.444 77 D N 2.949 123.442 120.400 0.155 0.000 2.433 77 D HA 0.334 4.974 4.640 0.000 0.000 0.236 77 D C -0.970 175.356 176.300 0.043 0.000 1.026 77 D CA -0.363 53.737 54.000 0.166 0.000 0.884 77 D CB 2.458 43.425 40.800 0.279 0.000 1.384 77 D HN 0.761 nan 8.370 nan 0.000 0.477 78 E N 0.925 121.136 120.200 0.018 0.000 2.200 78 E HA 0.535 4.885 4.350 0.000 0.000 0.283 78 E C -0.250 176.280 176.600 -0.117 0.000 1.015 78 E CA -0.602 55.752 56.400 -0.078 0.000 0.819 78 E CB 0.885 30.558 29.700 -0.045 0.000 1.081 78 E HN 0.478 nan 8.360 nan 0.000 0.397 79 G N 4.023 112.623 108.800 -0.334 0.000 2.705 79 G HA2 0.423 4.383 3.960 0.000 0.000 0.299 79 G HA3 0.423 4.383 3.960 0.000 0.000 0.299 79 G C -2.399 172.370 174.900 -0.219 0.000 1.315 79 G CA -1.244 43.654 45.100 -0.335 0.000 1.045 79 G HN 0.507 nan 8.290 nan 0.000 0.517 80 P HA 0.259 nan 4.420 nan 0.000 0.264 80 P C -0.335 176.861 177.300 -0.174 0.000 1.183 80 P CA 0.201 63.203 63.100 -0.163 0.000 0.763 80 P CB 0.867 32.453 31.700 -0.190 0.000 0.807 81 A N 3.582 126.333 122.820 -0.115 0.000 2.303 81 A HA 0.490 4.810 4.320 0.000 0.000 0.317 81 A C -0.385 177.151 177.584 -0.080 0.000 1.149 81 A CA -0.610 51.367 52.037 -0.099 0.000 0.822 81 A CB 0.262 19.218 19.000 -0.073 0.000 1.131 81 A HN 0.437 nan 8.150 nan 0.000 0.493 82 L N 2.661 123.841 121.223 -0.072 0.000 2.315 82 L HA 0.248 4.588 4.340 0.000 0.000 0.278 82 L C 0.365 177.212 176.870 -0.038 0.000 1.088 82 L CA 0.377 55.187 54.840 -0.051 0.000 0.899 82 L CB 0.240 42.271 42.059 -0.047 0.000 1.277 82 L HN 0.624 nan 8.230 nan 0.000 0.431 83 K N 3.364 123.746 120.400 -0.031 0.000 2.382 83 K HA 0.433 4.753 4.320 0.000 0.000 0.275 83 K C 0.064 176.653 176.600 -0.018 0.000 1.009 83 K CA -0.458 55.814 56.287 -0.024 0.000 0.970 83 K CB 0.929 33.417 32.500 -0.020 0.000 0.934 83 K HN 0.323 nan 8.250 nan 0.000 0.479 84 R N 0.304 120.794 120.500 -0.016 0.000 2.885 84 R HA 0.426 4.766 4.340 0.000 0.000 0.260 84 R C -0.842 175.453 176.300 -0.010 0.000 1.107 84 R CA -0.879 55.214 56.100 -0.012 0.000 0.978 84 R CB 1.213 31.506 30.300 -0.012 0.000 1.227 84 R HN 0.528 nan 8.270 nan 0.000 0.473 85 V N -0.804 119.105 119.914 -0.007 0.000 2.732 85 V HA 0.738 4.858 4.120 0.000 0.000 0.310 85 V C -0.722 175.368 176.094 -0.006 0.000 1.053 85 V CA -0.835 61.461 62.300 -0.006 0.000 0.957 85 V CB 1.705 33.525 31.823 -0.005 0.000 1.018 85 V HN 0.487 nan 8.190 nan 0.000 0.452 86 L N 4.381 125.601 121.223 -0.005 0.000 2.518 86 L HA 0.692 5.032 4.340 0.000 0.000 0.262 86 L C -2.742 174.126 176.870 -0.004 0.000 0.982 86 L CA -1.745 53.092 54.840 -0.005 0.000 0.873 86 L CB 1.536 43.592 42.059 -0.006 0.000 1.198 86 L HN 0.574 nan 8.230 nan 0.000 0.427 87 P HA 0.290 nan 4.420 nan 0.000 0.262 87 P C -0.961 176.337 177.300 -0.003 0.000 1.182 87 P CA 0.114 63.212 63.100 -0.003 0.000 0.761 87 P CB 0.571 32.270 31.700 -0.002 0.000 0.795 88 R N 2.200 122.699 120.500 -0.002 0.000 2.808 88 R HA 0.736 5.076 4.340 0.000 0.000 0.272 88 R C -0.726 175.573 176.300 -0.002 0.000 0.995 88 R CA -0.943 55.156 56.100 -0.002 0.000 0.917 88 R CB 1.230 31.529 30.300 -0.003 0.000 1.217 88 R HN 0.477 nan 8.270 nan 0.000 0.471 89 A N 1.496 124.315 122.820 -0.002 0.000 2.521 89 A HA 0.127 4.448 4.320 0.000 0.000 0.237 89 A C -0.123 177.460 177.584 -0.002 0.000 1.087 89 A CA 0.772 52.809 52.037 -0.002 0.000 0.777 89 A CB -0.092 18.907 19.000 -0.001 0.000 1.035 89 A HN 0.885 nan 8.150 nan 0.000 0.510 90 R N -0.496 120.004 120.500 -0.001 0.000 3.826 90 R HA -0.225 4.115 4.340 0.000 0.000 0.295 90 R C 0.907 177.206 176.300 -0.001 0.000 1.200 90 R CA 1.029 57.129 56.100 -0.001 0.000 0.818 90 R CB -2.455 27.844 30.300 -0.001 0.000 1.216 90 R HN 2.496 nan 8.270 nan 0.000 0.513 91 G N 0.721 109.520 108.800 -0.001 0.000 2.392 91 G HA2 -0.341 3.619 3.960 0.000 0.000 0.290 91 G HA3 -0.341 3.619 3.960 0.000 0.000 0.290 91 G C -0.263 174.636 174.900 -0.002 0.000 1.032 91 G CA 0.436 45.535 45.100 -0.002 0.000 1.269 91 G HN 0.413 nan 8.290 nan 0.000 0.511 92 R N -0.137 120.361 120.500 -0.002 0.000 2.562 92 R HA 0.757 5.097 4.340 0.000 0.000 0.298 92 R C 0.094 176.393 176.300 -0.003 0.000 0.961 92 R CA -0.177 55.922 56.100 -0.002 0.000 0.881 92 R CB 2.037 32.335 30.300 -0.003 0.000 1.159 92 R HN 0.701 nan 8.270 nan 0.000 0.450 93 A N 2.492 125.310 122.820 -0.003 0.000 2.318 93 A HA 0.518 4.838 4.320 0.000 0.000 0.324 93 A C -1.107 176.475 177.584 -0.004 0.000 1.170 93 A CA -0.661 51.373 52.037 -0.004 0.000 0.810 93 A CB 0.864 19.862 19.000 -0.003 0.000 1.198 93 A HN 0.593 nan 8.150 nan 0.000 0.484 94 D N 1.353 121.750 120.400 -0.005 0.000 2.575 94 D HA 0.443 5.083 4.640 0.000 0.000 0.236 94 D C -0.217 176.079 176.300 -0.007 0.000 1.075 94 D CA -0.096 53.900 54.000 -0.006 0.000 0.860 94 D CB 1.756 42.553 40.800 -0.006 0.000 1.475 94 D HN 0.552 nan 8.370 nan 0.000 0.474 95 I N -0.121 120.444 120.570 -0.008 0.000 2.322 95 I HA 0.389 4.559 4.170 0.000 0.000 0.292 95 I C -0.060 176.050 176.117 -0.012 0.000 1.060 95 I CA -0.698 60.596 61.300 -0.010 0.000 1.309 95 I CB 0.435 38.429 38.000 -0.011 0.000 1.415 95 I HN 0.106 nan 8.210 nan 0.000 0.492 96 I N 6.224 126.786 120.570 -0.013 0.000 2.441 96 I HA 0.151 4.321 4.170 0.000 0.000 0.287 96 I C 0.293 176.398 176.117 -0.020 0.000 1.049 96 I CA 0.122 61.413 61.300 -0.015 0.000 1.381 96 I CB 0.667 38.660 38.000 -0.013 0.000 1.409 96 I HN 0.579 nan 8.210 nan 0.000 0.523 97 K N 7.243 127.630 120.400 -0.023 0.000 2.423 97 K HA 0.276 4.596 4.320 0.000 0.000 0.234 97 K C -0.524 176.054 176.600 -0.037 0.000 1.051 97 K CA -0.452 55.817 56.287 -0.030 0.000 1.021 97 K CB 0.293 32.775 32.500 -0.030 0.000 1.474 97 K HN 0.424 nan 8.250 nan 0.000 0.474 98 K N 4.230 124.606 120.400 -0.040 0.000 2.166 98 K HA 0.078 4.398 4.320 0.000 0.000 0.273 98 K C -0.027 176.531 176.600 -0.069 0.000 1.095 98 K CA 0.067 56.325 56.287 -0.048 0.000 0.985 98 K CB 0.400 32.875 32.500 -0.041 0.000 1.172 98 K HN 0.353 nan 8.250 nan 0.000 0.401 99 R N 0.549 121.003 120.500 -0.076 0.000 2.738 99 R HA 0.144 4.484 4.340 0.000 0.000 0.275 99 R C 0.779 176.996 176.300 -0.138 0.000 1.121 99 R CA -0.047 55.991 56.100 -0.104 0.000 1.207 99 R CB 0.463 30.707 30.300 -0.093 0.000 1.141 99 R HN 0.336 nan 8.270 nan 0.000 0.571 100 T N -1.103 113.336 114.554 -0.191 0.000 2.773 100 T HA 0.508 4.858 4.350 0.000 0.000 0.278 100 T C -1.046 173.476 174.700 -0.297 0.000 1.011 100 T CA -0.565 61.388 62.100 -0.245 0.000 1.014 100 T CB 1.505 70.194 68.868 -0.297 0.000 1.293 100 T HN 0.501 nan 8.240 nan 0.000 0.554 101 S N -0.007 115.490 115.700 -0.338 0.000 2.546 101 S HA 0.476 4.946 4.470 0.000 0.000 0.274 101 S C -1.756 172.656 174.600 -0.313 0.000 1.121 101 S CA -0.689 57.324 58.200 -0.313 0.000 0.887 101 S CB 1.107 64.193 63.200 -0.190 0.000 1.094 101 S HN 0.762 nan 8.310 nan 0.000 0.474 102 H N 1.052 120.113 119.070 -0.016 0.000 2.697 102 H HA 0.397 4.953 4.556 0.000 0.000 0.270 102 H C -0.923 174.387 175.328 -0.029 0.000 1.188 102 H CA -0.633 55.418 56.048 0.006 0.000 1.322 102 H CB 0.197 29.985 29.762 0.043 0.000 1.405 102 H HN 0.289 nan 8.280 nan 0.000 0.502 103 I N 3.114 123.714 120.570 0.050 0.000 2.347 103 I HA 0.027 4.197 4.170 0.000 0.000 0.294 103 I C 0.365 176.410 176.117 -0.120 0.000 1.090 103 I CA 0.312 61.591 61.300 -0.035 0.000 1.314 103 I CB 0.567 38.558 38.000 -0.015 0.000 1.423 103 I HN 0.502 nan 8.210 nan 0.000 0.503 104 T N 6.235 120.604 114.554 -0.309 0.000 2.753 104 T HA 0.485 4.835 4.350 0.000 0.000 0.297 104 T C -0.013 174.405 174.700 -0.470 0.000 0.981 104 T CA -0.464 61.335 62.100 -0.501 0.000 0.956 104 T CB 0.596 68.831 68.868 -1.055 0.000 0.936 104 T HN 0.175 nan 8.240 nan 0.000 0.463 105 V N 5.999 125.759 119.914 -0.257 0.000 2.459 105 V HA 0.636 4.756 4.120 0.000 0.000 0.295 105 V C 0.110 176.112 176.094 -0.153 0.000 1.029 105 V CA -1.016 61.177 62.300 -0.179 0.000 0.874 105 V CB 1.323 33.078 31.823 -0.113 0.000 0.985 105 V HN 0.861 nan 8.190 nan 0.000 0.438 106 I N 2.627 123.116 120.570 -0.134 0.000 2.647 106 I HA 0.743 4.913 4.170 0.000 0.000 0.295 106 I C -1.386 174.629 176.117 -0.169 0.000 1.078 106 I CA -0.682 60.540 61.300 -0.130 0.000 1.048 106 I CB 2.022 39.967 38.000 -0.092 0.000 1.239 106 I HN 0.333 nan 8.210 nan 0.000 0.421 107 L N 4.301 125.408 121.223 -0.194 0.000 2.693 107 L HA 1.052 5.392 4.340 0.000 0.000 0.253 107 L C 0.559 177.239 176.870 -0.316 0.000 1.155 107 L CA -0.365 54.316 54.840 -0.266 0.000 1.026 107 L CB 1.234 43.185 42.059 -0.180 0.000 1.817 107 L HN 1.006 nan 8.230 nan 0.000 0.556 108 G N -1.307 107.299 108.800 -0.323 0.000 2.377 108 G HA2 0.344 4.304 3.960 0.000 0.000 0.297 108 G HA3 0.344 4.304 3.960 0.000 0.000 0.297 108 G C -1.648 173.262 174.900 0.016 0.000 1.547 108 G CA -0.768 44.217 45.100 -0.192 0.000 0.833 108 G HN 0.210 nan 8.290 nan 0.000 0.583 109 E N 0.574 120.841 120.200 0.112 0.000 2.398 109 E HA 0.194 4.544 4.350 0.000 0.000 0.263 109 E C 0.720 177.508 176.600 0.313 0.000 1.046 109 E CA -0.322 56.180 56.400 0.171 0.000 0.908 109 E CB 2.040 31.797 29.700 0.095 0.000 0.963 109 E HN 0.458 nan 8.360 nan 0.000 0.431 110 K N 2.288 122.835 120.400 0.245 0.000 2.088 110 K HA -0.061 4.260 4.320 0.000 0.000 0.201 110 K C 1.148 177.851 176.600 0.172 0.000 1.054 110 K CA 1.187 57.585 56.287 0.184 0.000 1.025 110 K CB -0.194 32.434 32.500 0.213 0.000 1.258 110 K HN 0.726 nan 8.250 nan 0.000 0.456 111 H N -2.838 116.220 119.070 -0.019 0.000 3.971 111 H HA 0.687 5.243 4.556 0.000 0.000 0.370 111 H C 0.008 175.334 175.328 -0.003 0.000 1.647 111 H CA -0.589 55.447 56.048 -0.020 0.000 1.211 111 H CB 0.425 30.158 29.762 -0.047 0.000 1.343 111 H HN 0.462 nan 8.280 nan 0.000 0.748 112 G N 0.000 108.736 108.800 -0.106 0.000 5.446 112 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 112 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 112 G CA 0.000 45.017 45.100 -0.139 0.000 0.502 112 G HN 0.000 nan 8.290 nan 0.000 0.925