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 3o3w_1_D DATA FIRST_RESID 17 DATA SEQUENCE NPNEAYRHYX KKLSYETDIA DLSIDIKKGY EGIIVVDVRD AEAYKECHIP DATA SEQUENCE TAISIPGNKI NEDTTKRLSK EKVIITYcWG PAcNGATKAA AKFAQLGFRV DATA SEQUENCE KELIGGIEYW RKEN 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 17 N HA 0.000 nan 4.740 nan 0.000 0.220 17 N C 0.000 175.546 175.510 0.060 0.000 1.280 17 N CA 0.000 53.072 53.050 0.036 0.000 0.885 17 N CB 0.000 38.502 38.487 0.025 0.000 1.341 18 P HA -0.125 nan 4.420 nan 0.000 0.217 18 P C 0.850 178.226 177.300 0.127 0.000 1.158 18 P CA 1.537 64.692 63.100 0.091 0.000 0.887 18 P CB 0.403 32.135 31.700 0.053 0.000 0.792 19 N N -1.048 117.712 118.700 0.099 0.000 2.106 19 N HA -0.150 4.591 4.740 0.001 0.000 0.188 19 N C 1.723 177.323 175.510 0.150 0.000 1.029 19 N CA 1.073 54.202 53.050 0.130 0.000 0.848 19 N CB -0.649 37.889 38.487 0.084 0.000 1.007 19 N HN 0.304 nan 8.380 nan 0.000 0.423 20 E N 0.317 120.573 120.200 0.093 0.000 2.058 20 E HA -0.182 4.169 4.350 0.001 0.000 0.194 20 E C 1.811 178.447 176.600 0.060 0.000 0.997 20 E CA 1.188 57.624 56.400 0.060 0.000 0.801 20 E CB -0.088 29.624 29.700 0.020 0.000 0.746 20 E HN 0.381 nan 8.360 nan 0.000 0.450 21 A N 0.414 123.283 122.820 0.081 0.000 1.877 21 A HA -0.223 4.097 4.320 0.001 0.000 0.216 21 A C 2.079 179.786 177.584 0.204 0.000 1.186 21 A CA 1.606 53.687 52.037 0.072 0.000 0.620 21 A CB -1.080 18.065 19.000 0.242 0.000 0.822 21 A HN 0.569 nan 8.150 nan 0.000 0.443 22 Y N 0.740 121.144 120.300 0.173 0.000 2.081 22 Y HA -0.266 4.284 4.550 0.001 0.000 0.280 22 Y C 2.529 178.505 175.900 0.126 0.000 1.163 22 Y CA 2.245 60.457 58.100 0.187 0.000 1.135 22 Y CB -0.428 38.100 38.460 0.113 0.000 0.970 22 Y HN 0.280 nan 8.280 nan 0.000 0.498 23 R N -1.459 119.053 120.500 0.020 0.000 2.096 23 R HA -0.216 4.125 4.340 0.001 0.000 0.235 23 R C 2.169 178.415 176.300 -0.091 0.000 1.127 23 R CA 1.548 57.598 56.100 -0.084 0.000 0.968 23 R CB -0.680 29.630 30.300 0.017 0.000 0.861 23 R HN 0.507 nan 8.270 nan 0.000 0.440 24 H N -0.086 118.887 119.070 -0.163 0.000 2.270 24 H HA -0.105 4.451 4.556 0.001 0.000 0.299 24 H C 0.133 175.333 175.328 -0.214 0.000 1.077 24 H CA 1.381 57.294 56.048 -0.225 0.000 1.294 24 H CB -0.242 29.286 29.762 -0.390 0.000 1.371 24 H HN -0.016 nan 8.280 nan 0.000 0.491 28 K N 2.132 122.449 120.400 -0.138 0.000 2.044 28 K HA -0.045 4.276 4.320 0.001 0.000 0.210 28 K C 1.876 178.475 176.600 -0.001 0.000 1.049 28 K CA 1.494 57.775 56.287 -0.010 0.000 0.927 28 K CB -0.093 32.328 32.500 -0.131 0.000 0.713 28 K HN 0.070 nan 8.250 nan 0.000 0.443 29 L N 1.043 122.231 121.223 -0.058 0.000 2.191 29 L HA -0.153 4.188 4.340 0.001 0.000 0.212 29 L C 2.478 179.300 176.870 -0.080 0.000 1.103 29 L CA 1.401 56.215 54.840 -0.043 0.000 0.769 29 L CB -0.394 41.636 42.059 -0.048 0.000 0.908 29 L HN 0.368 nan 8.230 nan 0.000 0.438 30 S N -1.691 113.889 115.700 -0.200 0.000 2.496 30 S HA -0.084 4.387 4.470 0.001 0.000 0.224 30 S C 1.647 176.123 174.600 -0.206 0.000 0.996 30 S CA 0.291 58.334 58.200 -0.260 0.000 0.927 30 S CB -0.252 62.693 63.200 -0.425 0.000 0.774 30 S HN 0.387 nan 8.310 nan 0.000 0.524 31 Y N 2.507 122.797 120.300 -0.017 0.000 2.503 31 Y HA 0.367 4.918 4.550 0.001 0.000 0.277 31 Y C 1.098 177.002 175.900 0.007 0.000 1.102 31 Y CA -0.393 57.704 58.100 -0.004 0.000 1.261 31 Y CB 0.054 38.507 38.460 -0.011 0.000 1.096 31 Y HN 0.580 nan 8.280 nan 0.000 0.546 32 E N -0.982 119.311 120.200 0.156 0.000 2.359 32 E HA 0.559 4.910 4.350 0.001 0.000 0.266 32 E C -0.940 175.705 176.600 0.074 0.000 0.920 32 E CA -0.955 55.509 56.400 0.108 0.000 0.788 32 E CB 2.609 32.373 29.700 0.105 0.000 1.279 32 E HN -0.099 nan 8.360 nan 0.000 0.438 33 T N 0.089 114.688 114.554 0.075 0.000 2.896 33 T HA 0.324 4.675 4.350 0.001 0.000 0.297 33 T C -1.562 173.191 174.700 0.088 0.000 1.108 33 T CA -0.650 61.490 62.100 0.067 0.000 1.004 33 T CB 1.467 70.370 68.868 0.059 0.000 1.159 33 T HN 0.660 nan 8.240 nan 0.000 0.499 34 D N 2.620 123.072 120.400 0.087 0.000 2.506 34 D HA 0.313 4.954 4.640 0.001 0.000 0.254 34 D C 1.580 177.959 176.300 0.133 0.000 1.089 34 D CA -0.820 53.248 54.000 0.113 0.000 1.050 34 D CB 0.471 41.324 40.800 0.089 0.000 1.221 34 D HN 0.341 nan 8.370 nan 0.000 0.589 35 I N 0.379 121.042 120.570 0.154 0.000 2.163 35 I HA -0.235 3.935 4.170 0.001 0.000 0.243 35 I C 2.488 178.664 176.117 0.099 0.000 1.085 35 I CA 1.541 62.947 61.300 0.177 0.000 1.347 35 I CB -1.804 36.252 38.000 0.093 0.000 1.044 35 I HN 0.610 nan 8.210 nan 0.000 0.408 36 A N 1.166 124.007 122.820 0.034 0.000 1.851 36 A HA -0.249 4.072 4.320 0.001 0.000 0.216 36 A C 2.025 179.628 177.584 0.032 0.000 1.195 36 A CA 2.327 54.366 52.037 0.004 0.000 0.622 36 A CB -0.885 18.108 19.000 -0.011 0.000 0.831 36 A HN 0.372 nan 8.150 nan 0.000 0.444 37 D N -0.219 120.205 120.400 0.039 0.000 2.104 37 D HA -0.151 4.490 4.640 0.001 0.000 0.194 37 D C 1.877 178.211 176.300 0.057 0.000 0.994 37 D CA 1.014 55.031 54.000 0.030 0.000 0.830 37 D CB -0.421 40.390 40.800 0.019 0.000 0.959 37 D HN 0.292 nan 8.370 nan 0.000 0.452 38 L N 0.530 121.818 121.223 0.108 0.000 2.046 38 L HA -0.156 4.185 4.340 0.001 0.000 0.208 38 L C 2.222 179.217 176.870 0.209 0.000 1.077 38 L CA 1.561 56.489 54.840 0.147 0.000 0.747 38 L CB -0.794 41.371 42.059 0.176 0.000 0.896 38 L HN 0.025 nan 8.230 nan 0.000 0.432 39 S N 0.055 115.913 115.700 0.264 0.000 2.359 39 S HA -0.178 4.293 4.470 0.001 0.000 0.224 39 S C 2.029 176.710 174.600 0.134 0.000 1.035 39 S CA 1.400 59.746 58.200 0.243 0.000 1.018 39 S CB -0.098 63.121 63.200 0.032 0.000 0.876 39 S HN 0.404 nan 8.310 nan 0.000 0.448 40 I N 2.385 122.999 120.570 0.073 0.000 2.226 40 I HA -0.139 4.032 4.170 0.001 0.000 0.245 40 I C 2.151 178.302 176.117 0.056 0.000 1.100 40 I CA 1.398 62.723 61.300 0.042 0.000 1.374 40 I CB -1.649 36.355 38.000 0.007 0.000 1.057 40 I HN 0.363 nan 8.210 nan 0.000 0.413 41 D N 0.955 121.392 120.400 0.062 0.000 2.092 41 D HA -0.164 4.476 4.640 0.001 0.000 0.193 41 D C 2.370 178.763 176.300 0.156 0.000 0.994 41 D CA 1.331 55.389 54.000 0.095 0.000 0.828 41 D CB -0.090 40.774 40.800 0.105 0.000 0.963 41 D HN 0.336 nan 8.370 nan 0.000 0.450 42 I N 0.893 121.549 120.570 0.143 0.000 2.163 42 I HA -0.262 3.909 4.170 0.001 0.000 0.243 42 I C 2.567 178.751 176.117 0.112 0.000 1.085 42 I CA 1.081 62.459 61.300 0.129 0.000 1.347 42 I CB -0.223 37.860 38.000 0.139 0.000 1.044 42 I HN -0.058 nan 8.210 nan 0.000 0.408 43 K N 1.440 121.905 120.400 0.107 0.000 2.057 43 K HA -0.199 4.121 4.320 0.001 0.000 0.207 43 K C 2.053 178.694 176.600 0.069 0.000 1.049 43 K CA 1.446 57.780 56.287 0.079 0.000 0.931 43 K CB -0.004 32.533 32.500 0.062 0.000 0.714 43 K HN 0.038 nan 8.250 nan 0.000 0.440 44 K N -0.531 119.915 120.400 0.076 0.000 2.525 44 K HA -0.011 4.309 4.320 0.001 0.000 0.192 44 K C 0.378 177.038 176.600 0.100 0.000 1.029 44 K CA 0.648 56.980 56.287 0.076 0.000 1.029 44 K CB 0.021 32.562 32.500 0.069 0.000 0.814 44 K HN 0.468 nan 8.250 nan 0.000 0.503 45 G N 1.062 109.923 108.800 0.101 0.000 2.203 45 G HA2 -0.334 3.626 3.960 0.001 0.000 0.263 45 G HA3 -0.334 3.626 3.960 0.001 0.000 0.263 45 G C -0.192 174.773 174.900 0.110 0.000 1.012 45 G CA 0.409 45.563 45.100 0.089 0.000 0.749 45 G HN 0.478 nan 8.290 nan 0.000 0.512 46 Y N 1.421 121.733 120.300 0.020 0.000 2.721 46 Y HA 0.273 4.823 4.550 0.001 0.000 0.329 46 Y C 1.476 177.384 175.900 0.013 0.000 1.211 46 Y CA 0.557 58.667 58.100 0.016 0.000 1.512 46 Y CB 0.543 39.013 38.460 0.017 0.000 1.249 46 Y HN 0.543 nan 8.280 nan 0.000 0.549 47 E N 2.087 121.967 120.200 -0.533 0.000 2.465 47 E HA 0.219 4.570 4.350 0.001 0.000 0.195 47 E C 1.353 177.621 176.600 -0.554 0.000 1.028 47 E CA 0.395 56.552 56.400 -0.406 0.000 0.899 47 E CB 0.256 29.824 29.700 -0.220 0.000 1.032 47 E HN 0.792 nan 8.360 nan 0.000 0.468 48 G N 1.336 109.428 108.800 -1.179 0.000 2.985 48 G HA2 0.195 4.156 3.960 0.001 0.000 0.209 48 G HA3 0.195 4.156 3.960 0.001 0.000 0.209 48 G C 0.375 175.187 174.900 -0.146 0.000 1.165 48 G CA 0.045 44.768 45.100 -0.629 0.000 0.776 48 G HN 0.285 nan 8.290 nan 0.000 0.541 49 I N -1.952 118.559 120.570 -0.097 0.000 2.740 49 I HA 0.629 4.799 4.170 0.001 0.000 0.303 49 I C -0.720 175.381 176.117 -0.026 0.000 1.044 49 I CA -2.389 58.931 61.300 0.033 0.000 1.064 49 I CB 2.076 40.162 38.000 0.143 0.000 1.249 49 I HN -0.201 nan 8.210 nan 0.000 0.433 50 I N 4.422 124.965 120.570 -0.044 0.000 2.466 50 I HA 0.319 4.490 4.170 0.001 0.000 0.279 50 I C -0.821 175.236 176.117 -0.099 0.000 1.033 50 I CA -0.873 60.381 61.300 -0.076 0.000 1.123 50 I CB 1.633 39.570 38.000 -0.104 0.000 1.237 50 I HN 0.311 nan 8.210 nan 0.000 0.460 51 V N 7.118 127.001 119.914 -0.052 0.000 2.439 51 V HA 0.160 4.281 4.120 0.001 0.000 0.271 51 V C 0.312 176.384 176.094 -0.037 0.000 1.040 51 V CA -0.240 62.047 62.300 -0.022 0.000 1.002 51 V CB 1.148 32.975 31.823 0.007 0.000 1.000 51 V HN 0.366 nan 8.190 nan 0.000 0.477 52 V N 4.290 124.147 119.914 -0.094 0.000 2.459 52 V HA 0.380 4.501 4.120 0.001 0.000 0.295 52 V C -0.081 175.816 176.094 -0.328 0.000 1.029 52 V CA -0.696 61.502 62.300 -0.170 0.000 0.874 52 V CB 1.966 33.673 31.823 -0.193 0.000 0.985 52 V HN 0.823 nan 8.190 nan 0.000 0.438 53 D N 3.210 123.367 120.400 -0.406 0.000 2.359 53 D HA 0.262 4.903 4.640 0.001 0.000 0.230 53 D C 0.598 176.619 176.300 -0.465 0.000 1.118 53 D CA -0.124 53.439 54.000 -0.728 0.000 0.844 53 D CB 2.131 42.742 40.800 -0.316 0.000 1.059 53 D HN 0.272 nan 8.370 nan 0.000 0.493 54 V N 4.463 124.093 119.914 -0.473 0.000 3.306 54 V HA -0.014 4.107 4.120 0.001 0.000 0.264 54 V C 1.406 177.370 176.094 -0.217 0.000 1.149 54 V CA 0.595 62.739 62.300 -0.260 0.000 1.143 54 V CB -0.404 31.313 31.823 -0.178 0.000 0.767 54 V HN 0.408 nan 8.190 nan 0.000 0.476 55 R N 0.780 121.098 120.500 -0.303 0.000 2.893 55 R HA 0.107 4.448 4.340 0.001 0.000 0.279 55 R C 0.081 176.332 176.300 -0.082 0.000 1.076 55 R CA -0.268 55.703 56.100 -0.215 0.000 1.203 55 R CB 0.052 30.050 30.300 -0.503 0.000 1.137 55 R HN 0.224 nan 8.270 nan 0.000 0.541 56 D N -0.043 120.381 120.400 0.040 0.000 2.378 56 D HA -0.007 4.634 4.640 0.001 0.000 0.238 56 D C 1.004 177.327 176.300 0.039 0.000 1.180 56 D CA 0.362 54.392 54.000 0.049 0.000 0.895 56 D CB 0.707 41.573 40.800 0.110 0.000 1.192 56 D HN 0.600 nan 8.370 nan 0.000 0.438 57 A N 1.569 124.397 122.820 0.015 0.000 1.908 57 A HA -0.252 4.068 4.320 0.001 0.000 0.218 57 A C 1.931 179.578 177.584 0.105 0.000 1.181 57 A CA 1.908 53.956 52.037 0.020 0.000 0.627 57 A CB -0.426 18.568 19.000 -0.011 0.000 0.818 57 A HN 0.575 nan 8.150 nan 0.000 0.445 58 E N 0.271 120.532 120.200 0.102 0.000 2.077 58 E HA -0.065 4.286 4.350 0.001 0.000 0.193 58 E C 2.033 178.727 176.600 0.157 0.000 0.989 58 E CA 1.641 58.114 56.400 0.121 0.000 0.800 58 E CB -0.554 29.209 29.700 0.106 0.000 0.746 58 E HN 0.467 nan 8.360 nan 0.000 0.452 59 A N -0.417 122.512 122.820 0.183 0.000 1.933 59 A HA -0.187 4.133 4.320 0.001 0.000 0.218 59 A C 2.246 179.899 177.584 0.115 0.000 1.175 59 A CA 1.603 53.757 52.037 0.193 0.000 0.628 59 A CB -1.016 18.113 19.000 0.214 0.000 0.814 59 A HN 0.534 nan 8.150 nan 0.000 0.444 60 Y N 0.202 120.496 120.300 -0.010 0.000 2.293 60 Y HA -0.088 4.463 4.550 0.001 0.000 0.291 60 Y C 2.217 178.204 175.900 0.146 0.000 1.137 60 Y CA 2.094 60.205 58.100 0.019 0.000 1.202 60 Y CB -0.138 38.269 38.460 -0.088 0.000 0.990 60 Y HN 0.257 nan 8.280 nan 0.000 0.537 61 K N 0.066 120.629 120.400 0.272 0.000 2.228 61 K HA -0.120 4.201 4.320 0.001 0.000 0.202 61 K C 1.833 178.476 176.600 0.071 0.000 1.051 61 K CA 1.297 57.698 56.287 0.190 0.000 0.960 61 K CB 0.028 32.635 32.500 0.178 0.000 0.743 61 K HN 0.426 nan 8.250 nan 0.000 0.458 62 E N -0.619 119.621 120.200 0.067 0.000 2.107 62 E HA -0.090 4.261 4.350 0.001 0.000 0.191 62 E C 0.245 176.832 176.600 -0.021 0.000 0.982 62 E CA 0.887 57.311 56.400 0.041 0.000 0.809 62 E CB 0.199 29.950 29.700 0.086 0.000 0.756 62 E HN 0.438 nan 8.360 nan 0.000 0.459 63 C N -0.448 118.811 119.300 -0.068 0.000 3.136 63 C HA 0.564 5.024 4.460 0.001 0.000 0.376 63 C C -1.492 173.379 174.990 -0.199 0.000 1.114 63 C CA -1.141 57.766 59.018 -0.184 0.000 1.110 63 C CB 0.361 28.053 27.740 -0.081 0.000 1.452 63 C HN 0.523 nan 8.230 nan 0.000 0.542 64 H N 0.428 119.339 119.070 -0.265 0.000 2.967 64 H HA 0.745 5.302 4.556 0.001 0.000 0.318 64 H C -1.006 174.161 175.328 -0.270 0.000 1.375 64 H CA -1.054 54.825 56.048 -0.281 0.000 1.132 64 H CB 0.275 29.694 29.762 -0.572 0.000 1.848 64 H HN 0.837 nan 8.280 nan 0.000 0.524 65 I N 1.918 122.394 120.570 -0.156 0.000 2.710 65 I HA 0.123 4.294 4.170 0.001 0.000 0.286 65 I C -2.042 173.989 176.117 -0.144 0.000 1.181 65 I CA -1.521 59.458 61.300 -0.535 0.000 1.430 65 I CB 0.369 37.681 38.000 -1.147 0.000 1.367 65 I HN 0.425 nan 8.210 nan 0.000 0.577 66 P HA -0.070 nan 4.420 nan 0.000 0.262 66 P C 0.509 177.821 177.300 0.019 0.000 1.182 66 P CA 0.737 63.834 63.100 -0.005 0.000 0.761 66 P CB 0.310 32.039 31.700 0.048 0.000 0.795 67 T N -0.911 113.694 114.554 0.085 0.000 5.888 67 T HA -0.244 4.106 4.350 0.001 0.000 0.275 67 T C 0.232 174.961 174.700 0.049 0.000 2.123 67 T CA 0.639 62.777 62.100 0.063 0.000 3.523 67 T CB -2.366 66.522 68.868 0.034 0.000 1.240 67 T HN 0.624 nan 8.240 nan 0.000 1.133 68 A N 1.061 123.925 122.820 0.073 0.000 2.316 68 A HA 0.805 5.126 4.320 0.001 0.000 0.284 68 A C 0.686 178.299 177.584 0.048 0.000 1.115 68 A CA -0.569 51.506 52.037 0.065 0.000 0.812 68 A CB 0.426 19.527 19.000 0.167 0.000 1.064 68 A HN 1.337 nan 8.150 nan 0.000 0.489 69 I N -0.639 119.915 120.570 -0.026 0.000 2.676 69 I HA 0.699 4.870 4.170 0.001 0.000 0.309 69 I C 0.142 176.036 176.117 -0.372 0.000 0.990 69 I CA -0.567 60.640 61.300 -0.155 0.000 1.168 69 I CB 1.987 39.901 38.000 -0.142 0.000 1.343 69 I HN 0.438 nan 8.210 nan 0.000 0.482 70 S N 4.856 120.113 115.700 -0.737 0.000 2.429 70 S HA 0.667 5.138 4.470 0.001 0.000 0.302 70 S C -0.614 173.722 174.600 -0.439 0.000 1.115 70 S CA -0.571 57.109 58.200 -0.866 0.000 1.095 70 S CB 0.065 62.386 63.200 -1.464 0.000 0.987 70 S HN 0.562 nan 8.310 nan 0.000 0.474 71 I N 6.351 126.734 120.570 -0.310 0.000 2.642 71 I HA 0.266 4.437 4.170 0.001 0.000 0.273 71 I C -2.580 173.433 176.117 -0.173 0.000 1.208 71 I CA -1.845 59.336 61.300 -0.199 0.000 1.037 71 I CB 2.097 40.029 38.000 -0.112 0.000 1.253 71 I HN 0.422 nan 8.210 nan 0.000 0.504 72 P HA -0.036 nan 4.420 nan 0.000 0.263 72 P C 1.198 178.426 177.300 -0.120 0.000 1.175 72 P CA 0.483 63.506 63.100 -0.128 0.000 0.761 72 P CB 0.878 32.520 31.700 -0.098 0.000 0.794 73 G N 3.838 112.577 108.800 -0.101 0.000 2.599 73 G HA2 -0.311 3.650 3.960 0.001 0.000 0.219 73 G HA3 -0.311 3.650 3.960 0.001 0.000 0.219 73 G C 0.777 175.613 174.900 -0.108 0.000 1.193 73 G CA 0.981 46.022 45.100 -0.099 0.000 0.778 73 G HN 0.681 nan 8.290 nan 0.000 0.589 74 N N -0.164 118.489 118.700 -0.078 0.000 2.466 74 N HA 0.109 4.850 4.740 0.001 0.000 0.211 74 N C 0.892 176.351 175.510 -0.085 0.000 1.256 74 N CA 0.514 53.520 53.050 -0.074 0.000 0.840 74 N CB 0.352 38.810 38.487 -0.047 0.000 1.079 74 N HN 0.481 nan 8.380 nan 0.000 0.466 75 K N 0.181 120.514 120.400 -0.112 0.000 2.520 75 K HA 0.280 4.601 4.320 0.001 0.000 0.206 75 K C -0.605 175.903 176.600 -0.154 0.000 1.122 75 K CA -0.273 55.946 56.287 -0.114 0.000 1.045 75 K CB 0.495 32.934 32.500 -0.102 0.000 0.932 75 K HN 0.134 nan 8.250 nan 0.000 0.571 76 I N 3.981 124.425 120.570 -0.209 0.000 2.379 76 I HA 0.091 4.262 4.170 0.001 0.000 0.290 76 I C -0.118 175.839 176.117 -0.268 0.000 1.063 76 I CA -0.119 60.986 61.300 -0.325 0.000 1.351 76 I CB 0.293 37.966 38.000 -0.545 0.000 1.410 76 I HN 0.308 nan 8.210 nan 0.000 0.505 77 N N 4.075 122.645 118.700 -0.217 0.000 3.364 77 N HA 0.204 4.945 4.740 0.001 0.000 0.294 77 N C -0.127 175.334 175.510 -0.082 0.000 1.562 77 N CA -0.794 52.176 53.050 -0.134 0.000 0.862 77 N CB 1.055 39.488 38.487 -0.091 0.000 1.691 77 N HN 0.347 nan 8.380 nan 0.000 0.572 78 E N -0.328 119.856 120.200 -0.027 0.000 2.358 78 E HA -0.060 4.291 4.350 0.001 0.000 0.195 78 E C 0.033 176.641 176.600 0.013 0.000 1.010 78 E CA 0.850 57.263 56.400 0.023 0.000 0.856 78 E CB -0.017 29.700 29.700 0.029 0.000 0.795 78 E HN 0.387 nan 8.360 nan 0.000 0.504 79 D N 0.028 120.419 120.400 -0.016 0.000 2.194 79 D HA -0.064 4.576 4.640 0.001 0.000 0.204 79 D C 1.590 177.876 176.300 -0.024 0.000 0.964 79 D CA 1.154 55.144 54.000 -0.017 0.000 0.846 79 D CB -0.006 40.777 40.800 -0.028 0.000 0.962 79 D HN 0.132 nan 8.370 nan 0.000 0.490 80 T N -1.518 113.009 114.554 -0.045 0.000 3.060 80 T HA 0.024 4.375 4.350 0.001 0.000 0.249 80 T C 1.514 176.190 174.700 -0.040 0.000 1.079 80 T CA 0.642 62.707 62.100 -0.058 0.000 1.013 80 T CB 0.152 68.962 68.868 -0.097 0.000 0.975 80 T HN 0.159 nan 8.240 nan 0.000 0.518 81 T N -0.432 114.119 114.554 -0.005 0.000 3.132 81 T HA 0.235 4.586 4.350 0.001 0.000 0.274 81 T C 1.541 176.354 174.700 0.189 0.000 1.011 81 T CA -0.583 61.551 62.100 0.057 0.000 0.899 81 T CB 0.004 68.873 68.868 0.002 0.000 1.089 81 T HN 0.483 nan 8.240 nan 0.000 0.543 82 K N 1.671 122.137 120.400 0.110 0.000 2.155 82 K HA 0.055 4.375 4.320 0.001 0.000 0.203 82 K C 2.085 178.741 176.600 0.093 0.000 1.052 82 K CA 0.417 56.766 56.287 0.103 0.000 0.948 82 K CB -0.125 32.406 32.500 0.052 0.000 0.728 82 K HN 0.191 nan 8.250 nan 0.000 0.448 83 R N 0.815 121.356 120.500 0.069 0.000 2.299 83 R HA 0.213 4.553 4.340 0.001 0.000 0.197 83 R C 0.180 176.523 176.300 0.073 0.000 0.971 83 R CA -0.011 56.119 56.100 0.051 0.000 1.030 83 R CB -0.098 30.214 30.300 0.020 0.000 0.932 83 R HN 0.174 nan 8.270 nan 0.000 0.477 84 L N 1.036 122.337 121.223 0.130 0.000 2.305 84 L HA 0.143 4.483 4.340 0.001 0.000 0.281 84 L C 0.537 177.565 176.870 0.264 0.000 1.085 84 L CA -0.328 54.615 54.840 0.172 0.000 0.813 84 L CB 1.538 43.683 42.059 0.145 0.000 1.157 84 L HN -0.072 nan 8.230 nan 0.000 0.436 85 S N 2.494 118.296 115.700 0.170 0.000 2.481 85 S HA 0.099 4.570 4.470 0.001 0.000 0.276 85 S C 0.926 175.607 174.600 0.135 0.000 1.247 85 S CA -0.483 57.784 58.200 0.111 0.000 1.053 85 S CB 0.418 63.645 63.200 0.045 0.000 0.925 85 S HN 0.613 nan 8.310 nan 0.000 0.491 86 K N 3.034 123.423 120.400 -0.018 0.000 2.589 86 K HA 0.031 4.352 4.320 0.001 0.000 0.192 86 K C 0.889 177.454 176.600 -0.059 0.000 1.029 86 K CA 0.382 56.564 56.287 -0.175 0.000 1.031 86 K CB 0.147 32.394 32.500 -0.420 0.000 0.821 86 K HN 0.634 nan 8.250 nan 0.000 0.502 87 E N 0.741 120.934 120.200 -0.012 0.000 2.385 87 E HA 0.009 4.360 4.350 0.001 0.000 0.194 87 E C 0.133 176.740 176.600 0.011 0.000 1.013 87 E CA 0.616 57.011 56.400 -0.008 0.000 0.866 87 E CB 0.325 30.017 29.700 -0.014 0.000 0.832 87 E HN 0.245 nan 8.360 nan 0.000 0.500 88 K N 0.573 120.993 120.400 0.033 0.000 2.168 88 K HA 0.448 4.768 4.320 0.001 0.000 0.239 88 K C -0.364 176.274 176.600 0.063 0.000 0.999 88 K CA -0.695 55.609 56.287 0.028 0.000 0.900 88 K CB 2.236 34.737 32.500 0.001 0.000 1.111 88 K HN -0.241 nan 8.250 nan 0.000 0.452 89 V N 2.864 122.809 119.914 0.053 0.000 2.383 89 V HA 0.169 4.290 4.120 0.001 0.000 0.275 89 V C -0.148 175.937 176.094 -0.015 0.000 1.036 89 V CA -0.708 61.620 62.300 0.048 0.000 0.889 89 V CB 0.765 32.630 31.823 0.069 0.000 0.985 89 V HN 0.502 nan 8.190 nan 0.000 0.459 90 I N 6.069 126.588 120.570 -0.085 0.000 2.529 90 I HA 0.274 4.445 4.170 0.001 0.000 0.284 90 I C 0.164 176.152 176.117 -0.214 0.000 1.082 90 I CA 0.432 61.562 61.300 -0.284 0.000 1.406 90 I CB 0.793 38.355 38.000 -0.730 0.000 1.405 90 I HN 0.412 nan 8.210 nan 0.000 0.548 91 I N 5.730 126.185 120.570 -0.193 0.000 2.448 91 I HA 0.215 4.386 4.170 0.001 0.000 0.281 91 I C 0.016 176.088 176.117 -0.075 0.000 1.027 91 I CA -0.544 60.706 61.300 -0.084 0.000 1.111 91 I CB 1.265 39.259 38.000 -0.010 0.000 1.236 91 I HN 0.597 nan 8.210 nan 0.000 0.452 92 T N 2.922 117.436 114.554 -0.066 0.000 2.918 92 T HA 0.659 5.010 4.350 0.001 0.000 0.283 92 T C -0.695 174.054 174.700 0.081 0.000 1.001 92 T CA -0.396 61.681 62.100 -0.039 0.000 1.041 92 T CB 1.632 70.498 68.868 -0.003 0.000 1.028 92 T HN 0.484 nan 8.240 nan 0.000 0.511 93 Y N -1.116 119.143 120.300 -0.067 0.000 2.521 93 Y HA 0.663 5.214 4.550 0.001 0.000 0.332 93 Y C -0.631 175.207 175.900 -0.104 0.000 1.121 93 Y CA -1.745 56.310 58.100 -0.076 0.000 1.037 93 Y CB 0.480 38.881 38.460 -0.098 0.000 1.330 93 Y HN 0.996 nan 8.280 nan 0.000 0.452 94 c N 2.708 121.342 118.600 0.056 0.000 2.942 94 c HA 0.493 5.064 4.570 0.001 0.000 0.353 94 c C 1.158 175.257 174.090 0.015 0.000 2.933 94 c CA -0.537 55.756 56.329 -0.060 0.000 1.840 94 c CB 0.030 42.562 42.510 0.036 0.000 2.833 94 c HN 1.101 nan 8.230 nan 0.000 0.440 95 W N 0.915 122.264 121.300 0.082 0.000 2.413 95 W HA 0.336 4.997 4.660 0.001 0.000 0.315 95 W C 1.337 177.884 176.519 0.046 0.000 1.186 95 W CA 1.762 59.156 57.345 0.082 0.000 1.326 95 W CB -0.657 28.833 29.460 0.050 0.000 1.153 95 W HN 0.988 nan 8.180 nan 0.000 0.489 96 G N -3.258 105.688 108.800 0.244 0.000 2.650 96 G HA2 0.237 4.197 3.960 0.001 0.000 0.310 96 G HA3 0.237 4.197 3.960 0.001 0.000 0.310 96 G C -2.481 172.387 174.900 -0.052 0.000 1.270 96 G CA -0.554 44.566 45.100 0.034 0.000 0.810 96 G HN -0.371 nan 8.290 nan 0.000 0.493 97 P HA 0.052 nan 4.420 nan 0.000 0.219 97 P C 1.623 178.921 177.300 -0.002 0.000 1.146 97 P CA 1.865 64.910 63.100 -0.092 0.000 0.808 97 P CB 0.225 31.890 31.700 -0.059 0.000 0.779 98 A N -2.015 120.818 122.820 0.022 0.000 2.238 98 A HA 0.038 4.358 4.320 0.001 0.000 0.208 98 A C 1.052 178.661 177.584 0.041 0.000 1.177 98 A CA 0.106 52.162 52.037 0.031 0.000 0.804 98 A CB -1.072 17.945 19.000 0.027 0.000 0.823 98 A HN 0.325 nan 8.150 nan 0.000 0.482 99 c N -0.868 117.769 118.600 0.062 0.000 2.365 99 c HA 0.497 5.068 4.570 0.001 0.000 0.349 99 c C 1.263 175.388 174.090 0.058 0.000 1.191 99 c CA -0.553 55.828 56.329 0.086 0.000 2.114 99 c CB 0.348 42.961 42.510 0.172 0.000 2.367 99 c HN 0.635 nan 8.230 nan 0.000 0.530 100 N N 1.193 119.925 118.700 0.053 0.000 2.294 100 N HA 0.102 4.843 4.740 0.001 0.000 0.186 100 N C 1.778 177.306 175.510 0.032 0.000 1.107 100 N CA 0.656 53.727 53.050 0.034 0.000 0.884 100 N CB 0.127 38.628 38.487 0.024 0.000 1.030 100 N HN 0.943 nan 8.380 nan 0.000 0.482 101 G N 1.765 110.590 108.800 0.043 0.000 2.703 101 G HA2 -0.405 3.555 3.960 0.001 0.000 0.222 101 G HA3 -0.405 3.555 3.960 0.001 0.000 0.222 101 G C 1.547 176.454 174.900 0.011 0.000 1.183 101 G CA 1.456 46.570 45.100 0.023 0.000 0.775 101 G HN 0.377 nan 8.290 nan 0.000 0.615 102 A N -0.404 122.427 122.820 0.019 0.000 1.883 102 A HA -0.047 4.273 4.320 0.001 0.000 0.217 102 A C 2.569 180.176 177.584 0.038 0.000 1.186 102 A CA 2.731 54.785 52.037 0.028 0.000 0.624 102 A CB -1.040 17.988 19.000 0.045 0.000 0.822 102 A HN 0.370 nan 8.150 nan 0.000 0.444 103 T N -0.122 114.449 114.554 0.029 0.000 2.737 103 T HA -0.118 4.233 4.350 0.001 0.000 0.265 103 T C 1.955 176.666 174.700 0.017 0.000 1.038 103 T CA 1.652 63.764 62.100 0.019 0.000 1.144 103 T CB -0.200 68.672 68.868 0.007 0.000 0.866 103 T HN 0.532 nan 8.240 nan 0.000 0.434 104 K N 1.202 121.608 120.400 0.011 0.000 2.009 104 K HA -0.045 4.275 4.320 0.001 0.000 0.210 104 K C 2.719 179.320 176.600 0.001 0.000 1.049 104 K CA 1.344 57.631 56.287 -0.001 0.000 0.929 104 K CB -0.421 32.075 32.500 -0.008 0.000 0.714 104 K HN 0.273 nan 8.250 nan 0.000 0.440 105 A N 1.599 124.427 122.820 0.014 0.000 1.917 105 A HA -0.208 4.113 4.320 0.001 0.000 0.219 105 A C 2.403 180.084 177.584 0.161 0.000 1.182 105 A CA 2.125 54.184 52.037 0.037 0.000 0.633 105 A CB -0.895 18.155 19.000 0.082 0.000 0.819 105 A HN 0.388 nan 8.150 nan 0.000 0.448 106 A N -0.194 122.723 122.820 0.161 0.000 1.917 106 A HA 0.051 4.372 4.320 0.001 0.000 0.219 106 A C 2.523 180.199 177.584 0.153 0.000 1.182 106 A CA 2.478 54.624 52.037 0.182 0.000 0.633 106 A CB -1.090 17.968 19.000 0.097 0.000 0.819 106 A HN 1.171 nan 8.150 nan 0.000 0.448 107 A N -0.198 122.665 122.820 0.071 0.000 1.877 107 A HA -0.183 4.137 4.320 0.001 0.000 0.216 107 A C 2.108 179.714 177.584 0.037 0.000 1.186 107 A CA 1.843 53.904 52.037 0.041 0.000 0.620 107 A CB -0.475 18.527 19.000 0.004 0.000 0.822 107 A HN 0.568 nan 8.150 nan 0.000 0.443 108 K N -1.498 118.890 120.400 -0.020 0.000 2.097 108 K HA -0.112 4.209 4.320 0.001 0.000 0.206 108 K C 1.659 178.200 176.600 -0.098 0.000 1.049 108 K CA 1.526 57.747 56.287 -0.109 0.000 0.933 108 K CB -0.344 32.014 32.500 -0.237 0.000 0.717 108 K HN 0.465 nan 8.250 nan 0.000 0.442 109 F N 1.090 121.037 119.950 -0.004 0.000 2.113 109 F HA -0.110 4.418 4.527 0.001 0.000 0.297 109 F C 2.562 178.463 175.800 0.167 0.000 1.103 109 F CA 1.192 59.208 58.000 0.026 0.000 1.248 109 F CB -0.696 38.266 39.000 -0.063 0.000 0.999 109 F HN -0.003 nan 8.300 nan 0.000 0.475 110 A N -0.705 122.298 122.820 0.306 0.000 1.940 110 A HA -0.269 4.052 4.320 0.001 0.000 0.219 110 A C 2.161 179.843 177.584 0.164 0.000 1.176 110 A CA 1.815 53.983 52.037 0.219 0.000 0.631 110 A CB -0.911 18.180 19.000 0.151 0.000 0.814 110 A HN 0.491 nan 8.150 nan 0.000 0.446 111 Q N -0.686 119.188 119.800 0.124 0.000 2.230 111 Q HA 0.036 4.376 4.340 0.001 0.000 0.202 111 Q C 1.298 177.355 176.000 0.095 0.000 0.963 111 Q CA 0.718 56.568 55.803 0.078 0.000 0.866 111 Q CB -0.105 28.653 28.738 0.034 0.000 0.931 111 Q HN 0.678 nan 8.270 nan 0.000 0.452 112 L N -0.568 120.759 121.223 0.173 0.000 2.612 112 L HA 0.201 4.541 4.340 0.001 0.000 0.230 112 L C 0.927 177.905 176.870 0.179 0.000 1.140 112 L CA 0.421 55.394 54.840 0.221 0.000 0.896 112 L CB 0.185 42.464 42.059 0.367 0.000 1.065 112 L HN 0.446 nan 8.230 nan 0.000 0.447 113 G N -0.360 108.517 108.800 0.129 0.000 2.136 113 G HA2 -0.298 3.663 3.960 0.001 0.000 0.242 113 G HA3 -0.298 3.663 3.960 0.001 0.000 0.242 113 G C -0.003 174.840 174.900 -0.095 0.000 0.989 113 G CA -0.337 44.757 45.100 -0.010 0.000 0.682 113 G HN 0.184 nan 8.290 nan 0.000 0.522 114 F N -0.768 119.241 119.950 0.100 0.000 2.399 114 F HA 0.709 5.237 4.527 0.001 0.000 0.328 114 F C 1.022 176.861 175.800 0.065 0.000 1.084 114 F CA -1.135 56.920 58.000 0.091 0.000 1.053 114 F CB 1.149 40.243 39.000 0.156 0.000 1.209 114 F HN -0.063 nan 8.300 nan 0.000 0.502 115 R N 2.092 122.725 120.500 0.221 0.000 3.266 115 R HA 0.329 4.670 4.340 0.001 0.000 0.224 115 R C -0.973 175.394 176.300 0.111 0.000 1.525 115 R CA -0.155 56.023 56.100 0.130 0.000 1.364 115 R CB -0.383 29.967 30.300 0.082 0.000 1.276 115 R HN 0.508 nan 8.270 nan 0.000 0.660 116 V N 2.447 122.435 119.914 0.124 0.000 2.904 116 V HA 0.458 4.579 4.120 0.001 0.000 0.305 116 V C -0.410 175.726 176.094 0.070 0.000 1.067 116 V CA -0.340 61.991 62.300 0.051 0.000 1.044 116 V CB 1.294 33.179 31.823 0.103 0.000 1.050 116 V HN 0.660 nan 8.190 nan 0.000 0.475 117 K N 3.438 123.857 120.400 0.032 0.000 2.589 117 K HA 0.330 4.651 4.320 0.001 0.000 0.253 117 K C -0.900 175.729 176.600 0.050 0.000 0.974 117 K CA -0.552 55.775 56.287 0.066 0.000 0.835 117 K CB 1.418 33.949 32.500 0.051 0.000 1.272 117 K HN 0.901 nan 8.250 nan 0.000 0.444 118 E N 3.577 123.821 120.200 0.073 0.000 2.343 118 E HA 0.219 4.570 4.350 0.001 0.000 0.269 118 E C -0.749 175.896 176.600 0.075 0.000 1.047 118 E CA -0.877 55.562 56.400 0.066 0.000 0.874 118 E CB 1.243 30.981 29.700 0.063 0.000 1.033 118 E HN 0.254 nan 8.360 nan 0.000 0.409 119 L N 4.799 126.073 121.223 0.086 0.000 2.270 119 L HA 0.272 4.613 4.340 0.001 0.000 0.286 119 L C -0.374 176.543 176.870 0.078 0.000 1.059 119 L CA -0.539 54.356 54.840 0.092 0.000 0.839 119 L CB 0.335 42.455 42.059 0.100 0.000 1.221 119 L HN 0.594 nan 8.230 nan 0.000 0.431 120 I N 2.977 123.594 120.570 0.078 0.000 2.598 120 I HA 0.545 4.716 4.170 0.001 0.000 0.284 120 I C 1.050 177.172 176.117 0.008 0.000 1.140 120 I CA 0.516 61.846 61.300 0.049 0.000 1.420 120 I CB 0.164 38.217 38.000 0.089 0.000 1.387 120 I HN 0.822 nan 8.210 nan 0.000 0.553 121 G N 3.307 111.968 108.800 -0.231 0.000 2.376 121 G HA2 0.037 3.997 3.960 0.001 0.000 0.208 121 G HA3 0.037 3.997 3.960 0.001 0.000 0.208 121 G C 0.789 175.465 174.900 -0.374 0.000 1.032 121 G CA -0.120 44.524 45.100 -0.761 0.000 0.641 121 G HN 1.999 nan 8.290 nan 0.000 0.503 122 G N 0.429 109.193 108.800 -0.060 0.000 2.645 122 G HA2 -0.109 3.852 3.960 0.001 0.000 0.246 122 G HA3 -0.109 3.852 3.960 0.001 0.000 0.246 122 G C 0.944 175.889 174.900 0.075 0.000 1.322 122 G CA 0.281 45.418 45.100 0.061 0.000 0.898 122 G HN 1.018 nan 8.290 nan 0.000 0.573 123 I N 1.005 121.639 120.570 0.106 0.000 2.264 123 I HA -0.135 4.036 4.170 0.001 0.000 0.248 123 I C 2.586 178.849 176.117 0.244 0.000 1.111 123 I CA 2.500 63.873 61.300 0.122 0.000 1.382 123 I CB -1.087 36.980 38.000 0.113 0.000 1.060 123 I HN 0.839 nan 8.210 nan 0.000 0.418 124 E N 0.351 120.699 120.200 0.246 0.000 2.049 124 E HA -0.272 4.079 4.350 0.001 0.000 0.198 124 E C 2.329 179.156 176.600 0.378 0.000 1.007 124 E CA 1.727 58.296 56.400 0.282 0.000 0.809 124 E CB -0.102 29.747 29.700 0.248 0.000 0.749 124 E HN 0.368 nan 8.360 nan 0.000 0.450 125 Y N -0.435 119.945 120.300 0.134 0.000 2.242 125 Y HA -0.211 4.339 4.550 0.001 0.000 0.291 125 Y C 2.056 178.007 175.900 0.085 0.000 1.137 125 Y CA 0.641 58.797 58.100 0.093 0.000 1.181 125 Y CB -1.092 37.423 38.460 0.092 0.000 0.989 125 Y HN 0.397 nan 8.280 nan 0.000 0.527 126 W N 1.787 123.163 121.300 0.127 0.000 2.355 126 W HA -0.224 4.436 4.660 0.001 0.000 0.309 126 W C 1.973 178.501 176.519 0.013 0.000 1.206 126 W CA 1.910 59.264 57.345 0.016 0.000 1.284 126 W CB -0.295 29.110 29.460 -0.091 0.000 1.145 126 W HN 0.084 nan 8.180 nan 0.000 0.502 127 R N 0.384 120.994 120.500 0.184 0.000 2.096 127 R HA -0.201 4.139 4.340 0.001 0.000 0.240 127 R C 2.307 178.582 176.300 -0.041 0.000 1.139 127 R CA 2.185 58.335 56.100 0.083 0.000 0.952 127 R CB -0.589 29.796 30.300 0.141 0.000 0.854 127 R HN 0.151 nan 8.270 nan 0.000 0.436 128 K N 0.163 120.555 120.400 -0.013 0.000 2.152 128 K HA -0.163 4.157 4.320 0.001 0.000 0.206 128 K C 1.971 178.492 176.600 -0.131 0.000 1.048 128 K CA 1.327 57.581 56.287 -0.056 0.000 0.933 128 K CB 0.056 32.529 32.500 -0.044 0.000 0.721 128 K HN 0.249 nan 8.250 nan 0.000 0.447 129 E N 0.580 120.649 120.200 -0.218 0.000 2.045 129 E HA 0.017 4.368 4.350 0.001 0.000 0.190 129 E C 0.759 177.153 176.600 -0.343 0.000 0.968 129 E CA 0.524 56.751 56.400 -0.289 0.000 0.813 129 E CB -0.220 29.258 29.700 -0.370 0.000 0.780 129 E HN 0.287 nan 8.360 nan 0.000 0.455 130 N N 0.000 118.382 118.700 -0.529 0.000 1.763 130 N HA 0.000 4.741 4.740 0.001 0.000 0.220 130 N CA 0.000 52.807 53.050 -0.405 0.000 0.885 130 N CB 0.000 38.131 38.487 -0.593 0.000 1.341 130 N HN 0.000 nan 8.380 nan 0.000 0.667