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 2z7c_1_C DATA FIRST_RESID 5 DATA SEQUENCE HVVYIGKKPV MNYVLAVITQ FHEGAKEVSI KARGRAISRA VDVAEIVRNR DATA SEQUENCE FLKDDVDVKE IKIGTEELPT ADGRTTNTST IEIVLARKT 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 5 H HA 0.000 nan 4.556 nan 0.000 0.296 5 H C 0.000 175.238 175.328 -0.149 0.000 0.993 5 H CA 0.000 55.977 56.048 -0.117 0.000 1.023 5 H CB 0.000 29.670 29.762 -0.153 0.000 1.292 6 V N 1.869 121.739 119.914 -0.074 0.000 3.040 6 V HA 0.590 4.710 4.120 0.000 0.000 0.312 6 V C -0.195 175.778 176.094 -0.201 0.000 1.115 6 V CA -0.887 61.289 62.300 -0.206 0.000 0.998 6 V CB 3.169 34.775 31.823 -0.360 0.000 1.042 6 V HN 0.319 nan 8.190 nan 0.000 0.433 7 V N 2.366 122.106 119.914 -0.289 0.000 2.498 7 V HA 0.406 4.526 4.120 0.000 0.000 0.283 7 V C -1.365 174.616 176.094 -0.188 0.000 1.015 7 V CA -0.617 61.611 62.300 -0.120 0.000 0.867 7 V CB 1.239 33.050 31.823 -0.021 0.000 1.025 7 V HN 0.750 nan 8.190 nan 0.000 0.441 8 Y N 4.256 124.572 120.300 0.026 0.000 2.301 8 Y HA 0.509 5.059 4.550 0.000 0.000 0.325 8 Y C 0.584 176.377 175.900 -0.178 0.000 1.203 8 Y CA -0.905 57.170 58.100 -0.040 0.000 1.255 8 Y CB 0.824 39.278 38.460 -0.009 0.000 1.232 8 Y HN 0.336 nan 8.280 nan 0.000 0.501 9 I N 2.544 123.006 120.570 -0.180 0.000 2.365 9 I HA 0.360 4.530 4.170 0.000 0.000 0.291 9 I C 0.702 176.631 176.117 -0.312 0.000 1.004 9 I CA 0.042 60.964 61.300 -0.630 0.000 1.311 9 I CB 0.545 38.288 38.000 -0.427 0.000 1.401 9 I HN 0.828 nan 8.210 nan 0.000 0.491 10 G N 5.930 114.566 108.800 -0.274 0.000 3.252 10 G HA2 0.360 4.320 3.960 0.000 0.000 0.181 10 G HA3 0.360 4.320 3.960 0.000 0.000 0.181 10 G C 0.473 175.457 174.900 0.140 0.000 1.187 10 G CA -0.235 44.919 45.100 0.091 0.000 0.886 10 G HN 0.426 nan 8.290 nan 0.000 0.615 11 K N 0.312 120.815 120.400 0.172 0.000 2.400 11 K HA 0.114 4.434 4.320 0.000 0.000 0.194 11 K C 0.718 177.424 176.600 0.176 0.000 1.033 11 K CA 0.237 56.605 56.287 0.135 0.000 1.021 11 K CB 0.094 32.642 32.500 0.080 0.000 0.808 11 K HN 0.339 nan 8.250 nan 0.000 0.505 12 K N 1.953 122.504 120.400 0.251 0.000 2.276 12 K HA 0.105 4.425 4.320 0.000 0.000 0.259 12 K C -2.453 174.255 176.600 0.180 0.000 1.001 12 K CA -1.647 54.711 56.287 0.118 0.000 0.927 12 K CB -0.464 31.969 32.500 -0.112 0.000 0.969 12 K HN -0.180 nan 8.250 nan 0.000 0.490 13 P HA -0.132 nan 4.420 nan 0.000 0.265 13 P C 1.037 178.416 177.300 0.132 0.000 1.187 13 P CA -0.072 63.070 63.100 0.071 0.000 0.766 13 P CB 0.451 32.157 31.700 0.011 0.000 0.820 14 V N 1.125 121.159 119.914 0.201 0.000 2.278 14 V HA -0.331 3.789 4.120 0.000 0.000 0.251 14 V C 1.954 178.165 176.094 0.195 0.000 1.062 14 V CA 1.937 64.397 62.300 0.265 0.000 1.038 14 V CB -1.536 30.385 31.823 0.163 0.000 0.646 14 V HN 0.404 nan 8.190 nan 0.000 0.447 15 M N 0.980 120.638 119.600 0.096 0.000 2.082 15 M HA -0.211 4.269 4.480 0.000 0.000 0.258 15 M C 2.222 178.503 176.300 -0.031 0.000 1.069 15 M CA 1.996 57.322 55.300 0.044 0.000 1.102 15 M CB -1.969 30.649 32.600 0.029 0.000 1.336 15 M HN 0.600 nan 8.290 nan 0.000 0.404 16 N N -0.578 118.049 118.700 -0.123 0.000 2.069 16 N HA -0.255 4.485 4.740 0.000 0.000 0.196 16 N C 1.743 177.101 175.510 -0.254 0.000 1.024 16 N CA 2.002 54.891 53.050 -0.268 0.000 0.869 16 N CB -0.388 37.791 38.487 -0.513 0.000 1.035 16 N HN 0.450 nan 8.380 nan 0.000 0.434 17 Y N 0.691 120.993 120.300 0.004 0.000 2.263 17 Y HA -0.096 4.455 4.550 0.000 0.000 0.292 17 Y C 2.579 178.477 175.900 -0.004 0.000 1.130 17 Y CA 0.564 58.668 58.100 0.007 0.000 1.179 17 Y CB -0.396 38.077 38.460 0.022 0.000 0.998 17 Y HN -0.013 nan 8.280 nan 0.000 0.532 18 V N -1.363 118.623 119.914 0.121 0.000 2.626 18 V HA -0.197 3.923 4.120 0.000 0.000 0.252 18 V C 2.008 178.066 176.094 -0.061 0.000 1.067 18 V CA 1.419 63.749 62.300 0.050 0.000 1.081 18 V CB -0.847 31.009 31.823 0.054 0.000 0.686 18 V HN 0.401 nan 8.190 nan 0.000 0.468 19 L N 1.858 123.029 121.223 -0.087 0.000 2.044 19 L HA 0.249 4.589 4.340 0.000 0.000 0.205 19 L C 2.655 179.486 176.870 -0.065 0.000 1.075 19 L CA 2.343 57.107 54.840 -0.127 0.000 0.747 19 L CB -1.201 40.784 42.059 -0.124 0.000 0.903 19 L HN 0.231 nan 8.230 nan 0.000 0.435 20 A N -0.699 122.104 122.820 -0.029 0.000 1.986 20 A HA -0.157 4.163 4.320 0.000 0.000 0.220 20 A C 2.203 179.791 177.584 0.005 0.000 1.171 20 A CA 2.180 54.216 52.037 -0.001 0.000 0.640 20 A CB -1.172 17.851 19.000 0.038 0.000 0.811 20 A HN 0.378 nan 8.150 nan 0.000 0.451 21 V N 0.144 120.071 119.914 0.022 0.000 2.283 21 V HA -0.224 3.896 4.120 0.000 0.000 0.243 21 V C 2.383 178.529 176.094 0.087 0.000 1.039 21 V CA 1.839 64.158 62.300 0.032 0.000 1.016 21 V CB -0.691 31.191 31.823 0.098 0.000 0.650 21 V HN 0.573 nan 8.190 nan 0.000 0.449 22 I N 0.531 121.143 120.570 0.070 0.000 2.361 22 I HA -0.222 3.949 4.170 0.000 0.000 0.251 22 I C 2.396 178.576 176.117 0.106 0.000 1.133 22 I CA 1.765 63.121 61.300 0.093 0.000 1.413 22 I CB -0.663 37.277 38.000 -0.100 0.000 1.073 22 I HN 0.372 nan 8.210 nan 0.000 0.424 23 T N -0.149 114.428 114.554 0.039 0.000 2.942 23 T HA -0.120 4.230 4.350 0.000 0.000 0.265 23 T C 1.845 176.597 174.700 0.086 0.000 1.062 23 T CA 0.887 63.024 62.100 0.062 0.000 1.139 23 T CB -0.100 68.776 68.868 0.013 0.000 0.883 23 T HN 0.406 nan 8.240 nan 0.000 0.468 24 Q N -0.179 119.628 119.800 0.012 0.000 2.119 24 Q HA 0.023 4.363 4.340 0.000 0.000 0.201 24 Q C 1.860 177.796 176.000 -0.107 0.000 0.972 24 Q CA 1.109 56.877 55.803 -0.060 0.000 0.847 24 Q CB -0.226 28.421 28.738 -0.153 0.000 0.903 24 Q HN 0.524 nan 8.270 nan 0.000 0.433 25 F N 0.047 119.995 119.950 -0.004 0.000 2.074 25 F HA -0.203 4.324 4.527 -0.000 0.000 0.293 25 F C 2.559 178.363 175.800 0.007 0.000 1.116 25 F CA 1.145 59.130 58.000 -0.025 0.000 1.212 25 F CB -0.275 38.720 39.000 -0.007 0.000 0.998 25 F HN 0.266 nan 8.300 nan 0.000 0.471 26 H N 0.438 119.618 119.070 0.183 0.000 2.554 26 H HA -0.138 4.418 4.556 0.000 0.000 0.290 26 H C 1.008 176.373 175.328 0.061 0.000 1.058 26 H CA 1.402 57.505 56.048 0.093 0.000 1.224 26 H CB -0.043 29.754 29.762 0.058 0.000 1.359 26 H HN 0.383 nan 8.280 nan 0.000 0.589 27 E N -1.141 119.084 120.200 0.041 0.000 2.501 27 E HA 0.190 4.540 4.350 0.000 0.000 0.201 27 E C 0.798 177.388 176.600 -0.016 0.000 1.016 27 E CA 0.378 56.773 56.400 -0.007 0.000 0.920 27 E CB 0.629 30.368 29.700 0.066 0.000 1.023 27 E HN 0.625 nan 8.360 nan 0.000 0.474 28 G N 0.284 109.075 108.800 -0.014 0.000 2.148 28 G HA2 -0.196 3.764 3.960 0.000 0.000 0.157 28 G HA3 -0.196 3.764 3.960 0.000 0.000 0.157 28 G C 0.204 175.075 174.900 -0.049 0.000 1.012 28 G CA -0.252 44.842 45.100 -0.010 0.000 0.677 28 G HN 0.370 nan 8.290 nan 0.000 0.506 29 A N 1.065 123.811 122.820 -0.122 0.000 2.444 29 A HA 0.571 4.892 4.320 0.000 0.000 0.273 29 A C 1.638 179.151 177.584 -0.119 0.000 1.136 29 A CA 0.880 52.644 52.037 -0.456 0.000 0.799 29 A CB 0.414 18.921 19.000 -0.823 0.000 1.081 29 A HN 0.681 nan 8.150 nan 0.000 0.509 30 K N 2.583 122.892 120.400 -0.151 0.000 2.228 30 K HA -0.081 4.239 4.320 0.000 0.000 0.202 30 K C -0.022 176.644 176.600 0.111 0.000 1.051 30 K CA 1.521 57.822 56.287 0.024 0.000 0.960 30 K CB -0.057 32.447 32.500 0.007 0.000 0.743 30 K HN 0.865 nan 8.250 nan 0.000 0.458 31 E N -0.102 120.077 120.200 -0.034 0.000 2.531 31 E HA 0.289 4.639 4.350 0.000 0.000 0.323 31 E C -1.497 174.980 176.600 -0.206 0.000 0.908 31 E CA -0.693 55.728 56.400 0.036 0.000 0.792 31 E CB 1.163 30.898 29.700 0.059 0.000 1.360 31 E HN -0.157 nan 8.360 nan 0.000 0.394 32 V N 2.095 121.774 119.914 -0.391 0.000 2.644 32 V HA 0.500 4.620 4.120 0.000 0.000 0.295 32 V C -0.002 176.013 176.094 -0.132 0.000 1.053 32 V CA -0.478 61.571 62.300 -0.418 0.000 0.987 32 V CB 1.678 33.020 31.823 -0.801 0.000 1.006 32 V HN 0.737 nan 8.190 nan 0.000 0.472 33 S N 3.931 119.565 115.700 -0.110 0.000 2.473 33 S HA 0.678 5.148 4.470 0.000 0.000 0.307 33 S C -0.726 173.797 174.600 -0.128 0.000 1.094 33 S CA -0.569 57.578 58.200 -0.088 0.000 1.070 33 S CB 0.689 63.837 63.200 -0.087 0.000 1.019 33 S HN 0.513 nan 8.310 nan 0.000 0.480 34 I N 5.436 125.951 120.570 -0.092 0.000 2.307 34 I HA 0.388 4.558 4.170 0.000 0.000 0.289 34 I C 0.011 176.055 176.117 -0.122 0.000 1.021 34 I CA -0.397 60.840 61.300 -0.105 0.000 1.224 34 I CB 0.942 38.915 38.000 -0.045 0.000 1.376 34 I HN 0.368 nan 8.210 nan 0.000 0.470 35 K N 5.675 125.962 120.400 -0.188 0.000 2.203 35 K HA 0.937 5.257 4.320 0.000 0.000 0.251 35 K C -0.916 175.659 176.600 -0.042 0.000 0.944 35 K CA -0.878 55.336 56.287 -0.121 0.000 0.829 35 K CB 2.898 35.294 32.500 -0.173 0.000 1.125 35 K HN 0.645 nan 8.250 nan 0.000 0.430 36 A N 1.997 124.814 122.820 -0.004 0.000 2.599 36 A HA 0.545 4.865 4.320 0.000 0.000 0.294 36 A C -1.365 176.224 177.584 0.009 0.000 1.055 36 A CA -1.026 51.011 52.037 0.001 0.000 0.683 36 A CB 1.414 20.382 19.000 -0.053 0.000 1.278 36 A HN 0.884 nan 8.150 nan 0.000 0.412 37 R N 0.789 121.296 120.500 0.011 0.000 2.888 37 R HA 0.878 5.218 4.340 0.000 0.000 0.264 37 R C 0.572 176.872 176.300 0.001 0.000 1.045 37 R CA -0.240 55.865 56.100 0.009 0.000 0.962 37 R CB 0.820 31.130 30.300 0.017 0.000 1.210 37 R HN 2.611 nan 8.270 nan 0.000 0.479 38 G N 0.941 109.742 108.800 0.001 0.000 2.601 38 G HA2 -0.340 3.620 3.960 0.000 0.000 0.261 38 G HA3 -0.340 3.620 3.960 0.000 0.000 0.261 38 G C 0.161 175.060 174.900 -0.003 0.000 1.289 38 G CA 0.238 45.338 45.100 -0.000 0.000 0.920 38 G HN 0.684 nan 8.290 nan 0.000 0.571 39 R N 0.625 121.124 120.500 -0.002 0.000 2.357 39 R HA 0.195 4.535 4.340 0.000 0.000 0.202 39 R C 2.689 178.985 176.300 -0.007 0.000 1.047 39 R CA 1.048 57.147 56.100 -0.002 0.000 1.034 39 R CB -0.409 29.892 30.300 0.002 0.000 0.875 39 R HN 0.650 nan 8.270 nan 0.000 0.473 40 A N 0.980 123.792 122.820 -0.013 0.000 2.067 40 A HA -0.036 4.284 4.320 0.000 0.000 0.217 40 A C 1.976 179.539 177.584 -0.035 0.000 1.156 40 A CA 0.521 52.541 52.037 -0.029 0.000 0.683 40 A CB -0.176 18.801 19.000 -0.039 0.000 0.808 40 A HN 0.183 nan 8.150 nan 0.000 0.455 41 I N 0.993 121.550 120.570 -0.021 0.000 2.194 41 I HA -0.335 3.835 4.170 0.000 0.000 0.246 41 I C 2.938 179.045 176.117 -0.017 0.000 1.093 41 I CA 1.684 62.972 61.300 -0.019 0.000 1.355 41 I CB -0.446 37.548 38.000 -0.009 0.000 1.046 41 I HN 0.545 nan 8.210 nan 0.000 0.413 42 S N 1.594 117.288 115.700 -0.011 0.000 2.365 42 S HA -0.266 4.204 4.470 0.000 0.000 0.225 42 S C 2.036 176.634 174.600 -0.005 0.000 1.039 42 S CA 1.381 59.578 58.200 -0.004 0.000 1.033 42 S CB -0.632 62.568 63.200 0.001 0.000 0.887 42 S HN 0.452 nan 8.310 nan 0.000 0.447 43 R N 1.264 121.756 120.500 -0.013 0.000 2.276 43 R HA 0.345 4.685 4.340 0.000 0.000 0.203 43 R C 2.424 178.703 176.300 -0.036 0.000 1.017 43 R CA 0.690 56.781 56.100 -0.014 0.000 1.010 43 R CB -0.425 29.865 30.300 -0.017 0.000 0.900 43 R HN 0.600 nan 8.270 nan 0.000 0.469 44 A N 0.485 123.276 122.820 -0.049 0.000 1.975 44 A HA -0.003 4.317 4.320 0.000 0.000 0.215 44 A C 2.124 179.698 177.584 -0.017 0.000 1.170 44 A CA 0.629 52.632 52.037 -0.057 0.000 0.656 44 A CB 0.005 18.968 19.000 -0.062 0.000 0.821 44 A HN 0.088 nan 8.150 nan 0.000 0.449 45 V N 0.600 120.510 119.914 -0.006 0.000 2.453 45 V HA -0.193 3.927 4.120 0.000 0.000 0.247 45 V C 2.008 178.115 176.094 0.022 0.000 1.048 45 V CA 1.979 64.284 62.300 0.008 0.000 1.049 45 V CB -0.675 31.152 31.823 0.006 0.000 0.672 45 V HN 0.510 nan 8.190 nan 0.000 0.457 46 D N 0.348 120.762 120.400 0.023 0.000 2.097 46 D HA -0.141 4.499 4.640 0.000 0.000 0.195 46 D C 2.169 178.506 176.300 0.063 0.000 0.989 46 D CA 1.471 55.495 54.000 0.041 0.000 0.827 46 D CB -0.062 40.763 40.800 0.042 0.000 0.966 46 D HN 0.339 nan 8.370 nan 0.000 0.456 47 V N 1.438 121.390 119.914 0.062 0.000 2.626 47 V HA -0.180 3.941 4.120 0.000 0.000 0.252 47 V C 2.416 178.565 176.094 0.093 0.000 1.067 47 V CA 1.550 63.905 62.300 0.092 0.000 1.081 47 V CB -0.444 31.430 31.823 0.085 0.000 0.686 47 V HN 0.165 nan 8.190 nan 0.000 0.468 48 A N -0.759 122.100 122.820 0.065 0.000 1.874 48 A HA -0.085 4.235 4.320 0.000 0.000 0.214 48 A C 2.233 179.860 177.584 0.071 0.000 1.189 48 A CA 1.049 53.127 52.037 0.068 0.000 0.615 48 A CB -0.324 18.703 19.000 0.044 0.000 0.830 48 A HN 0.429 nan 8.150 nan 0.000 0.443 49 E N 0.254 120.489 120.200 0.058 0.000 2.031 49 E HA -0.140 4.211 4.350 0.000 0.000 0.193 49 E C 2.084 178.725 176.600 0.068 0.000 0.994 49 E CA 0.897 57.326 56.400 0.050 0.000 0.800 49 E CB -0.419 29.302 29.700 0.035 0.000 0.752 49 E HN 0.491 nan 8.360 nan 0.000 0.447 50 I N 0.871 121.497 120.570 0.094 0.000 2.151 50 I HA -0.252 3.918 4.170 0.000 0.000 0.243 50 I C 2.524 178.778 176.117 0.228 0.000 1.080 50 I CA 0.921 62.303 61.300 0.137 0.000 1.339 50 I CB -1.346 36.763 38.000 0.182 0.000 1.039 50 I HN -0.050 nan 8.210 nan 0.000 0.409 51 V N 0.787 120.849 119.914 0.247 0.000 2.214 51 V HA -0.297 3.823 4.120 0.000 0.000 0.245 51 V C 2.686 178.909 176.094 0.216 0.000 1.047 51 V CA 2.058 64.537 62.300 0.299 0.000 0.998 51 V CB -0.735 31.205 31.823 0.195 0.000 0.633 51 V HN 0.358 nan 8.190 nan 0.000 0.446 52 R N -0.481 120.089 120.500 0.115 0.000 2.249 52 R HA -0.150 4.190 4.340 0.000 0.000 0.230 52 R C 1.857 178.173 176.300 0.027 0.000 1.121 52 R CA 1.625 57.755 56.100 0.050 0.000 0.997 52 R CB -0.181 30.137 30.300 0.030 0.000 0.867 52 R HN 0.712 nan 8.270 nan 0.000 0.465 53 N N -0.845 117.871 118.700 0.028 0.000 2.531 53 N HA 0.017 4.757 4.740 0.000 0.000 0.223 53 N C 1.291 176.731 175.510 -0.116 0.000 1.023 53 N CA -0.137 52.893 53.050 -0.032 0.000 1.124 53 N CB 0.060 38.528 38.487 -0.032 0.000 1.427 53 N HN -0.064 nan 8.380 nan 0.000 0.558 54 R N -0.379 119.983 120.500 -0.230 0.000 2.341 54 R HA -0.005 4.336 4.340 0.000 0.000 0.213 54 R C 0.226 175.949 176.300 -0.962 0.000 1.082 54 R CA 1.198 56.934 56.100 -0.607 0.000 1.017 54 R CB 0.073 29.900 30.300 -0.790 0.000 0.860 54 R HN 0.258 nan 8.270 nan 0.000 0.473 55 F N -2.090 117.858 119.950 -0.003 0.000 1.943 55 F HA 0.180 4.707 4.527 0.000 0.000 0.219 55 F C 0.632 176.418 175.800 -0.022 0.000 1.259 55 F CA -0.681 57.315 58.000 -0.006 0.000 1.284 55 F CB -0.137 38.867 39.000 0.007 0.000 1.919 55 F HN -0.326 nan 8.300 nan 0.000 0.171 56 L N 3.680 125.029 121.223 0.211 0.000 2.974 56 L HA 0.095 4.435 4.340 0.000 0.000 0.250 56 L C 1.707 178.565 176.870 -0.020 0.000 1.376 56 L CA 0.045 54.906 54.840 0.036 0.000 1.170 56 L CB -0.980 41.040 42.059 -0.065 0.000 1.577 56 L HN 0.416 nan 8.230 nan 0.000 0.429 57 K N -0.788 119.609 120.400 -0.005 0.000 1.985 57 K HA -0.183 4.137 4.320 0.000 0.000 0.210 57 K C 0.763 177.338 176.600 -0.041 0.000 1.047 57 K CA 1.527 57.799 56.287 -0.025 0.000 0.932 57 K CB -0.103 32.380 32.500 -0.029 0.000 0.716 57 K HN 0.312 nan 8.250 nan 0.000 0.439 58 D N 1.166 121.542 120.400 -0.038 0.000 2.234 58 D HA -0.070 4.570 4.640 0.000 0.000 0.205 58 D C 0.846 177.109 176.300 -0.061 0.000 0.962 58 D CA 1.139 55.114 54.000 -0.042 0.000 0.855 58 D CB -0.032 40.751 40.800 -0.029 0.000 0.951 58 D HN 0.377 nan 8.370 nan 0.000 0.500 59 D N -0.230 120.119 120.400 -0.085 0.000 2.348 59 D HA 0.049 4.689 4.640 0.000 0.000 0.211 59 D C 0.263 176.439 176.300 -0.207 0.000 0.998 59 D CA 0.199 54.123 54.000 -0.127 0.000 0.873 59 D CB 1.225 41.947 40.800 -0.129 0.000 0.925 59 D HN -0.072 nan 8.370 nan 0.000 0.524 60 V N -0.134 119.652 119.914 -0.213 0.000 3.048 60 V HA 0.341 4.461 4.120 0.000 0.000 0.303 60 V C -1.767 174.247 176.094 -0.132 0.000 1.214 60 V CA -0.775 61.370 62.300 -0.258 0.000 0.984 60 V CB 2.620 34.100 31.823 -0.571 0.000 1.054 60 V HN -0.191 nan 8.190 nan 0.000 0.430 61 D N 2.166 122.517 120.400 -0.082 0.000 2.687 61 D HA 0.487 5.127 4.640 0.000 0.000 0.264 61 D C -0.961 175.340 176.300 0.003 0.000 1.091 61 D CA -0.246 53.735 54.000 -0.031 0.000 1.123 61 D CB 2.299 43.086 40.800 -0.022 0.000 1.407 61 D HN 0.356 nan 8.370 nan 0.000 0.591 62 V N 1.991 121.912 119.914 0.011 0.000 2.258 62 V HA 0.066 4.186 4.120 0.000 0.000 0.258 62 V C 1.692 177.799 176.094 0.022 0.000 1.121 62 V CA -0.152 62.162 62.300 0.024 0.000 0.942 62 V CB 0.625 32.460 31.823 0.019 0.000 1.170 62 V HN 0.498 nan 8.190 nan 0.000 0.487 63 K N 3.419 123.837 120.400 0.030 0.000 2.063 63 K HA -0.125 4.195 4.320 0.000 0.000 0.208 63 K C 0.741 177.352 176.600 0.019 0.000 1.048 63 K CA 1.858 58.160 56.287 0.025 0.000 0.928 63 K CB 0.335 32.855 32.500 0.033 0.000 0.713 63 K HN 0.751 nan 8.250 nan 0.000 0.442 64 E N -0.832 119.380 120.200 0.020 0.000 2.388 64 E HA 0.250 4.600 4.350 0.000 0.000 0.282 64 E C -1.695 174.912 176.600 0.012 0.000 1.026 64 E CA -0.605 55.804 56.400 0.014 0.000 0.820 64 E CB 1.175 30.882 29.700 0.012 0.000 1.226 64 E HN 0.145 nan 8.360 nan 0.000 0.432 65 I N 4.498 125.073 120.570 0.008 0.000 2.495 65 I HA 0.282 4.452 4.170 0.000 0.000 0.277 65 I C -0.743 175.376 176.117 0.003 0.000 1.045 65 I CA -0.672 60.631 61.300 0.005 0.000 1.135 65 I CB 1.215 39.219 38.000 0.006 0.000 1.241 65 I HN 0.351 nan 8.210 nan 0.000 0.469 66 K N 7.635 128.035 120.400 0.001 0.000 2.182 66 K HA 0.780 5.100 4.320 0.000 0.000 0.262 66 K C -0.664 175.936 176.600 0.001 0.000 0.957 66 K CA -0.677 55.611 56.287 0.002 0.000 0.842 66 K CB 2.521 35.022 32.500 0.002 0.000 1.099 66 K HN 0.601 nan 8.250 nan 0.000 0.438 67 I N -1.585 118.986 120.570 0.002 0.000 2.910 67 I HA 0.850 5.020 4.170 0.000 0.000 0.310 67 I C -0.379 175.741 176.117 0.004 0.000 1.043 67 I CA -0.694 60.608 61.300 0.002 0.000 1.053 67 I CB 2.285 40.286 38.000 0.002 0.000 1.242 67 I HN 0.856 nan 8.210 nan 0.000 0.452 68 G N 1.328 110.131 108.800 0.005 0.000 2.578 68 G HA2 0.539 4.499 3.960 0.000 0.000 0.302 68 G HA3 0.539 4.499 3.960 0.000 0.000 0.302 68 G C -1.291 173.613 174.900 0.006 0.000 1.243 68 G CA -0.025 45.078 45.100 0.006 0.000 0.843 68 G HN 0.863 nan 8.290 nan 0.000 0.486 69 T N -0.005 114.554 114.554 0.007 0.000 3.705 69 T HA 0.493 4.843 4.350 0.000 0.000 0.342 69 T C -0.665 174.039 174.700 0.008 0.000 1.043 69 T CA -0.025 62.079 62.100 0.007 0.000 1.071 69 T CB 0.874 69.745 68.868 0.005 0.000 1.124 69 T HN 0.862 nan 8.240 nan 0.000 0.467 70 E N 3.483 123.689 120.200 0.009 0.000 2.504 70 E HA 0.665 5.015 4.350 0.000 0.000 0.253 70 E C -0.442 176.161 176.600 0.005 0.000 1.151 70 E CA -0.988 55.417 56.400 0.008 0.000 0.972 70 E CB 1.175 30.881 29.700 0.011 0.000 1.247 70 E HN 0.550 nan 8.360 nan 0.000 0.519 71 E N -0.223 119.979 120.200 0.004 0.000 2.250 71 E HA 0.494 4.844 4.350 0.000 0.000 0.269 71 E C -1.074 175.526 176.600 0.000 0.000 1.018 71 E CA -0.640 55.761 56.400 0.002 0.000 0.873 71 E CB 1.502 31.203 29.700 0.001 0.000 1.134 71 E HN 0.327 nan 8.360 nan 0.000 0.403 72 L N 3.233 124.455 121.223 -0.001 0.000 2.518 72 L HA 0.400 4.740 4.340 0.000 0.000 0.262 72 L C -2.530 174.339 176.870 -0.002 0.000 0.982 72 L CA -2.229 52.610 54.840 -0.002 0.000 0.873 72 L CB 1.601 43.659 42.059 -0.001 0.000 1.198 72 L HN 0.414 nan 8.230 nan 0.000 0.427 73 P HA 0.050 nan 4.420 nan 0.000 0.265 73 P C -0.800 176.499 177.300 -0.003 0.000 1.187 73 P CA 0.205 63.303 63.100 -0.003 0.000 0.766 73 P CB 0.765 32.463 31.700 -0.004 0.000 0.820 74 T N 0.661 115.214 114.554 -0.002 0.000 2.932 74 T HA 0.465 4.815 4.350 0.000 0.000 0.289 74 T C 0.687 175.386 174.700 -0.002 0.000 1.039 74 T CA -0.519 61.580 62.100 -0.002 0.000 1.024 74 T CB 1.495 70.362 68.868 -0.001 0.000 1.090 74 T HN 0.351 nan 8.240 nan 0.000 0.496 75 A N 2.304 125.123 122.820 -0.002 0.000 2.900 75 A HA 0.261 4.581 4.320 0.000 0.000 0.246 75 A C 0.898 178.481 177.584 -0.001 0.000 1.725 75 A CA -0.080 51.956 52.037 -0.002 0.000 1.400 75 A CB -0.940 18.060 19.000 -0.001 0.000 0.973 75 A HN 0.821 nan 8.150 nan 0.000 0.635 76 D N -2.628 117.772 120.400 -0.001 0.000 2.557 76 D HA 0.113 4.753 4.640 0.000 0.000 0.317 76 D C 0.810 177.109 176.300 -0.001 0.000 1.403 76 D CA 0.732 54.732 54.000 -0.001 0.000 0.886 76 D CB -0.807 39.993 40.800 -0.001 0.000 1.363 76 D HN 0.982 nan 8.370 nan 0.000 0.458 77 G N 1.145 109.944 108.800 -0.002 0.000 2.179 77 G HA2 -0.321 3.640 3.960 0.000 0.000 0.260 77 G HA3 -0.321 3.640 3.960 0.000 0.000 0.260 77 G C 0.326 175.225 174.900 -0.001 0.000 0.977 77 G CA 0.433 45.532 45.100 -0.002 0.000 0.641 77 G HN 0.529 nan 8.290 nan 0.000 0.533 78 R N -0.217 120.282 120.500 -0.001 0.000 2.810 78 R HA 0.728 5.068 4.340 0.000 0.000 0.245 78 R C -0.071 176.228 176.300 -0.001 0.000 1.168 78 R CA 0.035 56.135 56.100 -0.001 0.000 1.096 78 R CB 0.936 31.236 30.300 -0.001 0.000 1.259 78 R HN 0.373 nan 8.270 nan 0.000 0.518 79 T N -2.088 112.465 114.554 -0.001 0.000 2.890 79 T HA 0.198 4.548 4.350 0.000 0.000 0.295 79 T C 0.037 174.737 174.700 -0.000 0.000 0.993 79 T CA -0.758 61.342 62.100 -0.001 0.000 0.979 79 T CB 1.655 70.522 68.868 -0.001 0.000 0.967 79 T HN 0.438 nan 8.240 nan 0.000 0.441 80 T N 2.900 117.454 114.554 -0.000 0.000 2.726 80 T HA 0.276 4.626 4.350 0.000 0.000 0.294 80 T C 0.172 174.873 174.700 0.001 0.000 1.013 80 T CA -0.412 61.688 62.100 0.000 0.000 0.996 80 T CB 0.030 68.898 68.868 0.000 0.000 1.016 80 T HN 0.646 nan 8.240 nan 0.000 0.529 81 N N 1.310 120.011 118.700 0.001 0.000 2.430 81 N HA 0.417 5.157 4.740 0.000 0.000 0.292 81 N C -0.990 174.521 175.510 0.002 0.000 1.051 81 N CA -0.192 52.859 53.050 0.002 0.000 0.917 81 N CB 1.784 40.273 38.487 0.002 0.000 1.164 81 N HN 0.596 nan 8.380 nan 0.000 0.484 82 T N 0.285 114.841 114.554 0.003 0.000 2.881 82 T HA 0.419 4.769 4.350 0.000 0.000 0.290 82 T C -0.634 174.069 174.700 0.004 0.000 1.000 82 T CA -0.461 61.641 62.100 0.003 0.000 0.978 82 T CB 0.511 69.381 68.868 0.003 0.000 0.997 82 T HN 0.291 nan 8.240 nan 0.000 0.443 83 S N 2.816 118.518 115.700 0.004 0.000 2.584 83 S HA 0.668 5.138 4.470 0.000 0.000 0.273 83 S C 0.404 175.008 174.600 0.006 0.000 1.311 83 S CA -0.689 57.514 58.200 0.004 0.000 1.034 83 S CB 1.127 64.329 63.200 0.003 0.000 0.939 83 S HN 0.954 nan 8.310 nan 0.000 0.513 84 T N -0.322 114.236 114.554 0.007 0.000 2.916 84 T HA 0.804 5.154 4.350 0.000 0.000 0.292 84 T C -0.589 174.114 174.700 0.004 0.000 1.064 84 T CA -0.776 61.330 62.100 0.009 0.000 1.011 84 T CB 1.182 70.060 68.868 0.017 0.000 1.152 84 T HN 0.584 nan 8.240 nan 0.000 0.510 85 I N -0.044 120.527 120.570 0.001 0.000 2.894 85 I HA 0.587 4.757 4.170 0.000 0.000 0.302 85 I C -1.696 174.413 176.117 -0.013 0.000 1.188 85 I CA -0.767 60.530 61.300 -0.005 0.000 1.014 85 I CB 2.273 40.268 38.000 -0.008 0.000 1.242 85 I HN 0.990 nan 8.210 nan 0.000 0.430 86 E N 7.576 127.767 120.200 -0.015 0.000 2.409 86 E HA 0.363 4.713 4.350 0.000 0.000 0.259 86 E C -1.627 174.962 176.600 -0.018 0.000 0.932 86 E CA -0.485 55.898 56.400 -0.027 0.000 0.809 86 E CB 1.234 30.918 29.700 -0.026 0.000 1.341 86 E HN 0.521 nan 8.360 nan 0.000 0.405 87 I N 4.592 125.151 120.570 -0.019 0.000 2.308 87 I HA 0.157 4.327 4.170 0.000 0.000 0.293 87 I C -0.191 175.930 176.117 0.006 0.000 1.078 87 I CA -0.648 60.652 61.300 -0.001 0.000 1.292 87 I CB 1.081 39.086 38.000 0.007 0.000 1.423 87 I HN 0.239 nan 8.210 nan 0.000 0.493 88 V N 8.003 127.926 119.914 0.014 0.000 2.353 88 V HA 0.230 4.350 4.120 0.000 0.000 0.264 88 V C 0.367 176.499 176.094 0.064 0.000 1.049 88 V CA -0.391 61.925 62.300 0.027 0.000 0.896 88 V CB 0.600 32.435 31.823 0.019 0.000 1.025 88 V HN 0.475 nan 8.190 nan 0.000 0.475 89 L N 4.865 126.159 121.223 0.117 0.000 2.265 89 L HA 0.725 5.065 4.340 0.000 0.000 0.288 89 L C 0.458 177.485 176.870 0.262 0.000 1.058 89 L CA -0.224 54.727 54.840 0.184 0.000 0.809 89 L CB 1.134 43.362 42.059 0.281 0.000 1.179 89 L HN 0.657 nan 8.230 nan 0.000 0.429 90 A N 4.061 126.968 122.820 0.145 0.000 2.287 90 A HA 0.421 4.741 4.320 0.000 0.000 0.317 90 A C 0.066 177.679 177.584 0.049 0.000 1.220 90 A CA -0.716 51.400 52.037 0.132 0.000 0.835 90 A CB 0.712 19.753 19.000 0.068 0.000 1.180 90 A HN 0.824 nan 8.150 nan 0.000 0.500 91 R N 2.323 122.866 120.500 0.072 0.000 2.638 91 R HA -0.056 4.284 4.340 0.000 0.000 0.351 91 R C 0.259 176.523 176.300 -0.059 0.000 0.871 91 R CA 0.381 56.429 56.100 -0.086 0.000 1.091 91 R CB 0.050 30.355 30.300 0.009 0.000 0.900 91 R HN 0.705 nan 8.270 nan 0.000 0.405 92 K N 3.687 124.031 120.400 -0.094 0.000 2.466 92 K HA -0.038 4.282 4.320 0.000 0.000 0.278 92 K C -0.954 175.621 176.600 -0.042 0.000 1.048 92 K CA 0.843 57.096 56.287 -0.058 0.000 1.088 92 K CB 0.416 32.877 32.500 -0.066 0.000 0.884 92 K HN 0.648 nan 8.250 nan 0.000 0.478 93 T N 0.000 114.540 114.554 -0.024 0.000 3.816 93 T HA 0.000 4.350 4.350 0.000 0.000 0.228 93 T CA 0.000 62.090 62.100 -0.017 0.000 1.349 93 T CB 0.000 68.861 68.868 -0.012 0.000 0.612 93 T HN 0.000 nan 8.240 nan 0.000 0.658