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_I DATA FIRST_RESID 16 DATA SEQUENCE ANPNEAYRHY XKKLSYETDI ADLSIDIKXX XXGIIVVDVR DAEAYKECHI DATA SEQUENCE PTAISIPGNK INEDTTKRLS KEKVIITYcW GPAcNGATKA AAKFAQLGFR DATA SEQUENCE VKELIGGIEY WRKENGL 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 16 A HA 0.000 nan 4.320 nan 0.000 0.244 16 A C 0.000 177.593 177.584 0.015 0.000 1.274 16 A CA 0.000 52.028 52.037 -0.014 0.000 0.836 16 A CB 0.000 18.976 19.000 -0.040 0.000 0.831 17 N N 2.172 120.886 118.700 0.023 0.000 2.463 17 N HA 0.393 5.137 4.740 0.006 0.000 0.270 17 N C -1.654 173.894 175.510 0.063 0.000 1.205 17 N CA -1.437 51.636 53.050 0.038 0.000 0.974 17 N CB 1.236 39.741 38.487 0.031 0.000 1.197 17 N HN 0.203 nan 8.380 nan 0.000 0.504 18 P HA -0.156 nan 4.420 nan 0.000 0.217 18 P C 0.527 177.903 177.300 0.127 0.000 1.158 18 P CA 1.708 64.863 63.100 0.091 0.000 0.887 18 P CB 0.290 32.021 31.700 0.051 0.000 0.792 19 N N -1.063 117.696 118.700 0.099 0.000 2.084 19 N HA -0.154 4.589 4.740 0.006 0.000 0.190 19 N C 1.726 177.328 175.510 0.154 0.000 1.030 19 N CA 1.096 54.225 53.050 0.132 0.000 0.849 19 N CB -0.694 37.844 38.487 0.085 0.000 1.012 19 N HN 0.300 nan 8.380 nan 0.000 0.423 20 E N 0.282 120.539 120.200 0.096 0.000 2.058 20 E HA -0.185 4.168 4.350 0.006 0.000 0.194 20 E C 1.819 178.457 176.600 0.064 0.000 0.997 20 E CA 1.211 57.649 56.400 0.062 0.000 0.801 20 E CB -0.091 29.622 29.700 0.021 0.000 0.746 20 E HN 0.387 nan 8.360 nan 0.000 0.450 21 A N 0.380 123.252 122.820 0.087 0.000 1.877 21 A HA -0.225 4.099 4.320 0.006 0.000 0.216 21 A C 2.080 179.793 177.584 0.215 0.000 1.186 21 A CA 1.619 53.705 52.037 0.081 0.000 0.620 21 A CB -1.085 18.066 19.000 0.252 0.000 0.822 21 A HN 0.566 nan 8.150 nan 0.000 0.443 22 Y N 0.755 121.162 120.300 0.178 0.000 2.081 22 Y HA -0.268 4.285 4.550 0.005 0.000 0.280 22 Y C 2.522 178.500 175.900 0.129 0.000 1.163 22 Y CA 2.252 60.467 58.100 0.191 0.000 1.135 22 Y CB -0.436 38.094 38.460 0.116 0.000 0.970 22 Y HN 0.283 nan 8.280 nan 0.000 0.498 23 R N -1.480 119.035 120.500 0.024 0.000 2.096 23 R HA -0.212 4.131 4.340 0.006 0.000 0.235 23 R C 2.165 178.410 176.300 -0.091 0.000 1.127 23 R CA 1.532 57.581 56.100 -0.086 0.000 0.968 23 R CB -0.648 29.661 30.300 0.016 0.000 0.861 23 R HN 0.510 nan 8.270 nan 0.000 0.440 24 H N -0.146 118.828 119.070 -0.161 0.000 2.293 24 H HA -0.089 4.470 4.556 0.005 0.000 0.300 24 H C 0.114 175.310 175.328 -0.220 0.000 1.082 24 H CA 1.317 57.229 56.048 -0.226 0.000 1.308 24 H CB -0.185 29.343 29.762 -0.390 0.000 1.375 24 H HN -0.015 nan 8.280 nan 0.000 0.495 28 K N 2.144 122.453 120.400 -0.151 0.000 2.044 28 K HA -0.048 4.275 4.320 0.006 0.000 0.210 28 K C 1.877 178.471 176.600 -0.010 0.000 1.049 28 K CA 1.506 57.782 56.287 -0.019 0.000 0.927 28 K CB -0.098 32.320 32.500 -0.135 0.000 0.713 28 K HN 0.072 nan 8.250 nan 0.000 0.443 29 L N 1.032 122.218 121.223 -0.062 0.000 2.191 29 L HA -0.154 4.190 4.340 0.006 0.000 0.212 29 L C 2.485 179.306 176.870 -0.082 0.000 1.103 29 L CA 1.412 56.226 54.840 -0.043 0.000 0.769 29 L CB -0.397 41.636 42.059 -0.045 0.000 0.908 29 L HN 0.369 nan 8.230 nan 0.000 0.438 30 S N -1.709 113.867 115.700 -0.206 0.000 2.496 30 S HA -0.082 4.392 4.470 0.006 0.000 0.224 30 S C 1.667 176.133 174.600 -0.223 0.000 0.996 30 S CA 0.274 58.313 58.200 -0.268 0.000 0.927 30 S CB -0.253 62.690 63.200 -0.428 0.000 0.774 30 S HN 0.380 nan 8.310 nan 0.000 0.524 31 Y N 2.560 122.847 120.300 -0.021 0.000 2.436 31 Y HA 0.360 4.913 4.550 0.005 0.000 0.288 31 Y C 1.152 177.053 175.900 0.002 0.000 1.112 31 Y CA -0.347 57.748 58.100 -0.009 0.000 1.220 31 Y CB 0.010 38.461 38.460 -0.016 0.000 1.073 31 Y HN 0.580 nan 8.280 nan 0.000 0.552 32 E N -0.935 119.356 120.200 0.151 0.000 2.320 32 E HA 0.559 4.912 4.350 0.006 0.000 0.264 32 E C -0.910 175.731 176.600 0.069 0.000 0.923 32 E CA -0.949 55.513 56.400 0.103 0.000 0.796 32 E CB 2.583 32.344 29.700 0.101 0.000 1.262 32 E HN -0.096 nan 8.360 nan 0.000 0.428 33 T N 0.058 114.654 114.554 0.069 0.000 2.896 33 T HA 0.311 4.664 4.350 0.006 0.000 0.297 33 T C -1.606 173.144 174.700 0.083 0.000 1.108 33 T CA -0.676 61.462 62.100 0.063 0.000 1.004 33 T CB 1.469 70.369 68.868 0.053 0.000 1.159 33 T HN 0.657 nan 8.240 nan 0.000 0.499 34 D N 2.794 123.244 120.400 0.084 0.000 2.442 34 D HA 0.314 4.957 4.640 0.006 0.000 0.254 34 D C 1.604 177.978 176.300 0.123 0.000 1.069 34 D CA -0.828 53.236 54.000 0.107 0.000 1.017 34 D CB 0.496 41.349 40.800 0.089 0.000 1.172 34 D HN 0.343 nan 8.370 nan 0.000 0.561 35 I N 0.407 121.063 120.570 0.144 0.000 2.163 35 I HA -0.250 3.923 4.170 0.006 0.000 0.243 35 I C 2.489 178.665 176.117 0.098 0.000 1.085 35 I CA 1.590 62.986 61.300 0.160 0.000 1.347 35 I CB -1.809 36.250 38.000 0.099 0.000 1.044 35 I HN 0.614 nan 8.210 nan 0.000 0.408 36 A N 1.160 124.007 122.820 0.044 0.000 1.851 36 A HA -0.252 4.071 4.320 0.006 0.000 0.216 36 A C 2.030 179.640 177.584 0.043 0.000 1.195 36 A CA 2.344 54.391 52.037 0.017 0.000 0.622 36 A CB -0.908 18.095 19.000 0.004 0.000 0.831 36 A HN 0.375 nan 8.150 nan 0.000 0.444 37 D N -0.209 120.222 120.400 0.051 0.000 2.104 37 D HA -0.157 4.486 4.640 0.006 0.000 0.194 37 D C 1.882 178.223 176.300 0.069 0.000 0.994 37 D CA 1.070 55.099 54.000 0.050 0.000 0.830 37 D CB -0.441 40.385 40.800 0.043 0.000 0.959 37 D HN 0.291 nan 8.370 nan 0.000 0.452 38 L N 0.541 121.824 121.223 0.100 0.000 2.046 38 L HA -0.162 4.181 4.340 0.006 0.000 0.208 38 L C 2.233 179.208 176.870 0.175 0.000 1.077 38 L CA 1.591 56.505 54.840 0.123 0.000 0.747 38 L CB -0.804 41.343 42.059 0.147 0.000 0.896 38 L HN 0.028 nan 8.230 nan 0.000 0.432 39 S N 0.044 115.878 115.700 0.223 0.000 2.359 39 S HA -0.180 4.293 4.470 0.006 0.000 0.224 39 S C 2.029 176.700 174.600 0.118 0.000 1.035 39 S CA 1.419 59.747 58.200 0.212 0.000 1.018 39 S CB -0.100 63.126 63.200 0.044 0.000 0.876 39 S HN 0.404 nan 8.310 nan 0.000 0.448 40 I N 2.391 123.003 120.570 0.071 0.000 2.226 40 I HA -0.139 4.035 4.170 0.006 0.000 0.245 40 I C 2.155 178.301 176.117 0.049 0.000 1.100 40 I CA 1.401 62.728 61.300 0.045 0.000 1.374 40 I CB -1.669 36.348 38.000 0.029 0.000 1.057 40 I HN 0.360 nan 8.210 nan 0.000 0.413 41 D N 0.980 121.413 120.400 0.054 0.000 2.092 41 D HA -0.172 4.471 4.640 0.006 0.000 0.193 41 D C 2.367 178.695 176.300 0.047 0.000 0.994 41 D CA 1.361 55.387 54.000 0.043 0.000 0.828 41 D CB -0.117 40.706 40.800 0.037 0.000 0.963 41 D HN 0.337 nan 8.370 nan 0.000 0.450 42 I N 0.901 121.512 120.570 0.067 0.000 2.163 42 I HA -0.204 3.969 4.170 0.006 0.000 0.243 42 I C 1.480 177.636 176.117 0.065 0.000 1.085 42 I CA 0.929 62.270 61.300 0.068 0.000 1.347 42 I CB -0.252 37.808 38.000 0.100 0.000 1.044 42 I HN -0.077 nan 8.210 nan 0.000 0.408 49 I N -1.714 118.855 120.570 -0.002 0.000 3.322 49 I HA 0.822 4.995 4.170 0.006 0.000 0.313 49 I C -1.388 174.713 176.117 -0.026 0.000 1.129 49 I CA -1.921 59.370 61.300 -0.015 0.000 0.963 49 I CB 2.360 40.350 38.000 -0.017 0.000 1.273 49 I HN -0.076 nan 8.210 nan 0.000 0.473 50 I N 2.997 123.533 120.570 -0.057 0.000 2.560 50 I HA 0.247 4.420 4.170 0.006 0.000 0.278 50 I C -0.843 175.207 176.117 -0.112 0.000 1.089 50 I CA -0.727 60.526 61.300 -0.079 0.000 1.086 50 I CB 1.807 39.747 38.000 -0.100 0.000 1.202 50 I HN 0.280 nan 8.210 nan 0.000 0.471 51 V N 6.773 126.647 119.914 -0.067 0.000 2.439 51 V HA 0.153 4.276 4.120 0.006 0.000 0.271 51 V C 0.328 176.396 176.094 -0.043 0.000 1.040 51 V CA -0.216 62.063 62.300 -0.036 0.000 1.002 51 V CB 1.040 32.858 31.823 -0.009 0.000 1.000 51 V HN 0.367 nan 8.190 nan 0.000 0.477 52 V N 4.341 124.192 119.914 -0.106 0.000 2.435 52 V HA 0.373 4.496 4.120 0.006 0.000 0.290 52 V C -0.025 175.855 176.094 -0.357 0.000 1.030 52 V CA -0.678 61.511 62.300 -0.184 0.000 0.881 52 V CB 1.932 33.629 31.823 -0.210 0.000 0.983 52 V HN 0.818 nan 8.190 nan 0.000 0.445 53 D N 3.260 123.398 120.400 -0.436 0.000 2.317 53 D HA 0.263 4.906 4.640 0.006 0.000 0.234 53 D C 0.559 176.568 176.300 -0.484 0.000 1.112 53 D CA -0.140 53.395 54.000 -0.775 0.000 0.840 53 D CB 2.140 42.733 40.800 -0.345 0.000 1.078 53 D HN 0.272 nan 8.370 nan 0.000 0.486 54 V N 4.446 124.067 119.914 -0.489 0.000 3.306 54 V HA 0.006 4.130 4.120 0.006 0.000 0.264 54 V C 1.394 177.358 176.094 -0.217 0.000 1.149 54 V CA 0.517 62.658 62.300 -0.264 0.000 1.143 54 V CB -0.413 31.304 31.823 -0.178 0.000 0.767 54 V HN 0.400 nan 8.190 nan 0.000 0.476 55 R N 0.781 121.100 120.500 -0.301 0.000 2.822 55 R HA 0.119 4.462 4.340 0.006 0.000 0.277 55 R C 0.065 176.319 176.300 -0.076 0.000 1.102 55 R CA -0.284 55.694 56.100 -0.205 0.000 1.207 55 R CB 0.067 30.076 30.300 -0.486 0.000 1.139 55 R HN 0.221 nan 8.270 nan 0.000 0.557 56 D N 0.012 120.441 120.400 0.048 0.000 2.378 56 D HA -0.007 4.636 4.640 0.006 0.000 0.238 56 D C 0.998 177.323 176.300 0.042 0.000 1.180 56 D CA 0.352 54.384 54.000 0.053 0.000 0.895 56 D CB 0.716 41.584 40.800 0.113 0.000 1.192 56 D HN 0.603 nan 8.370 nan 0.000 0.438 57 A N 1.638 124.467 122.820 0.016 0.000 1.917 57 A HA -0.257 4.066 4.320 0.006 0.000 0.219 57 A C 1.932 179.579 177.584 0.105 0.000 1.182 57 A CA 1.910 53.959 52.037 0.020 0.000 0.633 57 A CB -0.418 18.575 19.000 -0.011 0.000 0.819 57 A HN 0.573 nan 8.150 nan 0.000 0.448 58 E N 0.243 120.505 120.200 0.103 0.000 2.077 58 E HA -0.052 4.301 4.350 0.006 0.000 0.193 58 E C 2.037 178.732 176.600 0.158 0.000 0.989 58 E CA 1.601 58.074 56.400 0.122 0.000 0.800 58 E CB -0.552 29.212 29.700 0.107 0.000 0.746 58 E HN 0.467 nan 8.360 nan 0.000 0.452 59 A N -0.371 122.561 122.820 0.186 0.000 1.933 59 A HA -0.192 4.131 4.320 0.006 0.000 0.218 59 A C 2.254 179.908 177.584 0.116 0.000 1.175 59 A CA 1.623 53.779 52.037 0.198 0.000 0.628 59 A CB -1.040 18.087 19.000 0.213 0.000 0.814 59 A HN 0.532 nan 8.150 nan 0.000 0.444 60 Y N 0.203 120.497 120.300 -0.009 0.000 2.293 60 Y HA -0.096 4.457 4.550 0.005 0.000 0.291 60 Y C 2.230 178.216 175.900 0.143 0.000 1.137 60 Y CA 2.114 60.225 58.100 0.018 0.000 1.202 60 Y CB -0.136 38.271 38.460 -0.089 0.000 0.990 60 Y HN 0.261 nan 8.280 nan 0.000 0.537 61 K N 0.058 120.618 120.400 0.265 0.000 2.228 61 K HA -0.120 4.203 4.320 0.006 0.000 0.202 61 K C 1.842 178.484 176.600 0.071 0.000 1.051 61 K CA 1.292 57.692 56.287 0.187 0.000 0.960 61 K CB 0.026 32.631 32.500 0.175 0.000 0.743 61 K HN 0.424 nan 8.250 nan 0.000 0.458 62 E N -0.598 119.642 120.200 0.067 0.000 2.107 62 E HA -0.094 4.259 4.350 0.006 0.000 0.191 62 E C 0.276 176.863 176.600 -0.021 0.000 0.982 62 E CA 0.918 57.343 56.400 0.042 0.000 0.809 62 E CB 0.182 29.934 29.700 0.086 0.000 0.756 62 E HN 0.444 nan 8.360 nan 0.000 0.459 63 C N -0.568 118.691 119.300 -0.068 0.000 3.099 63 C HA 0.582 5.045 4.460 0.006 0.000 0.357 63 C C -1.482 173.384 174.990 -0.206 0.000 1.171 63 C CA -1.154 57.752 59.018 -0.187 0.000 1.129 63 C CB 0.437 28.126 27.740 -0.085 0.000 1.420 63 C HN 0.526 nan 8.230 nan 0.000 0.510 64 H N 0.189 119.100 119.070 -0.265 0.000 2.967 64 H HA 0.732 5.291 4.556 0.005 0.000 0.318 64 H C -1.042 174.121 175.328 -0.274 0.000 1.375 64 H CA -1.053 54.825 56.048 -0.284 0.000 1.132 64 H CB 0.239 29.661 29.762 -0.568 0.000 1.848 64 H HN 0.842 nan 8.280 nan 0.000 0.524 65 I N 1.967 122.437 120.570 -0.167 0.000 2.710 65 I HA 0.117 4.290 4.170 0.006 0.000 0.286 65 I C -2.046 173.978 176.117 -0.154 0.000 1.181 65 I CA -1.490 59.482 61.300 -0.546 0.000 1.430 65 I CB 0.348 37.656 38.000 -1.153 0.000 1.367 65 I HN 0.421 nan 8.210 nan 0.000 0.577 66 P HA -0.078 nan 4.420 nan 0.000 0.262 66 P C 0.533 177.839 177.300 0.011 0.000 1.182 66 P CA 0.751 63.843 63.100 -0.013 0.000 0.761 66 P CB 0.306 32.030 31.700 0.041 0.000 0.795 67 T N -0.948 113.653 114.554 0.079 0.000 6.157 67 T HA -0.248 4.105 4.350 0.006 0.000 0.281 67 T C 0.227 174.953 174.700 0.044 0.000 2.039 67 T CA 0.659 62.794 62.100 0.058 0.000 3.312 67 T CB -2.364 66.520 68.868 0.026 0.000 1.589 67 T HN 0.629 nan 8.240 nan 0.000 1.129 68 A N 1.049 123.911 122.820 0.070 0.000 2.316 68 A HA 0.805 5.129 4.320 0.006 0.000 0.284 68 A C 0.680 178.292 177.584 0.047 0.000 1.115 68 A CA -0.578 51.496 52.037 0.063 0.000 0.812 68 A CB 0.448 19.550 19.000 0.170 0.000 1.064 68 A HN 1.347 nan 8.150 nan 0.000 0.489 69 I N -0.560 119.993 120.570 -0.028 0.000 2.676 69 I HA 0.686 4.860 4.170 0.006 0.000 0.309 69 I C 0.145 176.036 176.117 -0.377 0.000 0.990 69 I CA -0.541 60.665 61.300 -0.156 0.000 1.168 69 I CB 1.981 39.895 38.000 -0.142 0.000 1.343 69 I HN 0.440 nan 8.210 nan 0.000 0.482 70 S N 5.263 120.509 115.700 -0.757 0.000 2.438 70 S HA 0.651 5.124 4.470 0.006 0.000 0.293 70 S C -0.586 173.747 174.600 -0.445 0.000 1.141 70 S CA -0.561 57.108 58.200 -0.886 0.000 1.080 70 S CB -0.006 62.303 63.200 -1.485 0.000 0.978 70 S HN 0.564 nan 8.310 nan 0.000 0.479 71 I N 6.417 126.798 120.570 -0.315 0.000 2.642 71 I HA 0.266 4.439 4.170 0.006 0.000 0.273 71 I C -2.570 173.442 176.117 -0.175 0.000 1.208 71 I CA -1.859 59.321 61.300 -0.201 0.000 1.037 71 I CB 2.090 40.023 38.000 -0.112 0.000 1.253 71 I HN 0.425 nan 8.210 nan 0.000 0.504 72 P HA -0.041 nan 4.420 nan 0.000 0.263 72 P C 1.182 178.410 177.300 -0.120 0.000 1.175 72 P CA 0.494 63.517 63.100 -0.128 0.000 0.761 72 P CB 0.870 32.511 31.700 -0.098 0.000 0.794 73 G N 3.776 112.516 108.800 -0.101 0.000 2.586 73 G HA2 -0.309 3.654 3.960 0.006 0.000 0.218 73 G HA3 -0.309 3.654 3.960 0.006 0.000 0.218 73 G C 0.774 175.609 174.900 -0.109 0.000 1.216 73 G CA 0.973 46.014 45.100 -0.098 0.000 0.786 73 G HN 0.685 nan 8.290 nan 0.000 0.583 74 N N -0.107 118.546 118.700 -0.078 0.000 2.523 74 N HA 0.094 4.837 4.740 0.006 0.000 0.208 74 N C 0.885 176.344 175.510 -0.086 0.000 1.313 74 N CA 0.561 53.566 53.050 -0.074 0.000 0.853 74 N CB 0.303 38.761 38.487 -0.048 0.000 1.090 74 N HN 0.487 nan 8.380 nan 0.000 0.463 75 K N 0.204 120.536 120.400 -0.113 0.000 2.562 75 K HA 0.273 4.597 4.320 0.006 0.000 0.201 75 K C -0.654 175.852 176.600 -0.157 0.000 1.131 75 K CA -0.277 55.941 56.287 -0.115 0.000 1.059 75 K CB 0.481 32.919 32.500 -0.102 0.000 0.913 75 K HN 0.135 nan 8.250 nan 0.000 0.563 76 I N 3.923 124.366 120.570 -0.212 0.000 2.337 76 I HA 0.112 4.285 4.170 0.006 0.000 0.291 76 I C -0.126 175.828 176.117 -0.273 0.000 1.046 76 I CA -0.175 60.927 61.300 -0.330 0.000 1.324 76 I CB 0.358 38.027 38.000 -0.552 0.000 1.409 76 I HN 0.309 nan 8.210 nan 0.000 0.494 77 N N 4.068 122.634 118.700 -0.223 0.000 3.364 77 N HA 0.200 4.943 4.740 0.006 0.000 0.294 77 N C -0.123 175.335 175.510 -0.086 0.000 1.562 77 N CA -0.793 52.174 53.050 -0.138 0.000 0.862 77 N CB 1.065 39.495 38.487 -0.094 0.000 1.691 77 N HN 0.351 nan 8.380 nan 0.000 0.572 78 E N -0.307 119.876 120.200 -0.029 0.000 2.347 78 E HA -0.069 4.284 4.350 0.006 0.000 0.196 78 E C 0.042 176.650 176.600 0.013 0.000 1.008 78 E CA 0.911 57.324 56.400 0.022 0.000 0.852 78 E CB -0.027 29.690 29.700 0.028 0.000 0.783 78 E HN 0.388 nan 8.360 nan 0.000 0.505 79 D N 0.004 120.394 120.400 -0.016 0.000 2.194 79 D HA -0.064 4.579 4.640 0.006 0.000 0.204 79 D C 1.608 177.894 176.300 -0.023 0.000 0.964 79 D CA 1.157 55.147 54.000 -0.017 0.000 0.846 79 D CB -0.016 40.767 40.800 -0.028 0.000 0.962 79 D HN 0.135 nan 8.370 nan 0.000 0.490 80 T N -1.526 113.001 114.554 -0.045 0.000 3.060 80 T HA 0.021 4.374 4.350 0.006 0.000 0.249 80 T C 1.525 176.200 174.700 -0.041 0.000 1.079 80 T CA 0.673 62.738 62.100 -0.059 0.000 1.013 80 T CB 0.142 68.951 68.868 -0.099 0.000 0.975 80 T HN 0.161 nan 8.240 nan 0.000 0.518 81 T N -0.406 114.144 114.554 -0.007 0.000 3.132 81 T HA 0.237 4.591 4.350 0.006 0.000 0.274 81 T C 1.529 176.343 174.700 0.189 0.000 1.011 81 T CA -0.588 61.543 62.100 0.051 0.000 0.899 81 T CB -0.004 68.854 68.868 -0.015 0.000 1.089 81 T HN 0.484 nan 8.240 nan 0.000 0.543 82 K N 1.631 122.098 120.400 0.112 0.000 2.155 82 K HA 0.058 4.381 4.320 0.006 0.000 0.203 82 K C 2.071 178.730 176.600 0.098 0.000 1.052 82 K CA 0.405 56.756 56.287 0.107 0.000 0.948 82 K CB -0.112 32.421 32.500 0.054 0.000 0.728 82 K HN 0.195 nan 8.250 nan 0.000 0.448 83 R N 0.794 121.338 120.500 0.074 0.000 2.299 83 R HA 0.222 4.565 4.340 0.006 0.000 0.197 83 R C 0.165 176.514 176.300 0.081 0.000 0.971 83 R CA -0.035 56.099 56.100 0.058 0.000 1.030 83 R CB -0.065 30.251 30.300 0.026 0.000 0.932 83 R HN 0.167 nan 8.270 nan 0.000 0.477 84 L N 1.020 122.326 121.223 0.138 0.000 2.305 84 L HA 0.148 4.492 4.340 0.006 0.000 0.281 84 L C 0.526 177.562 176.870 0.276 0.000 1.085 84 L CA -0.332 54.617 54.840 0.181 0.000 0.813 84 L CB 1.559 43.705 42.059 0.146 0.000 1.157 84 L HN -0.071 nan 8.230 nan 0.000 0.436 85 S N 2.433 118.245 115.700 0.185 0.000 2.481 85 S HA 0.097 4.571 4.470 0.006 0.000 0.276 85 S C 0.923 175.615 174.600 0.153 0.000 1.247 85 S CA -0.461 57.816 58.200 0.129 0.000 1.053 85 S CB 0.414 63.655 63.200 0.068 0.000 0.925 85 S HN 0.609 nan 8.310 nan 0.000 0.491 86 K N 3.033 123.429 120.400 -0.007 0.000 2.551 86 K HA 0.040 4.363 4.320 0.006 0.000 0.192 86 K C 0.897 177.463 176.600 -0.056 0.000 1.027 86 K CA 0.342 56.528 56.287 -0.169 0.000 1.059 86 K CB 0.156 32.400 32.500 -0.428 0.000 0.831 86 K HN 0.630 nan 8.250 nan 0.000 0.508 87 E N 0.778 120.975 120.200 -0.005 0.000 2.385 87 E HA 0.006 4.359 4.350 0.006 0.000 0.194 87 E C 0.124 176.735 176.600 0.018 0.000 1.013 87 E CA 0.636 57.035 56.400 -0.001 0.000 0.866 87 E CB 0.312 30.012 29.700 0.000 0.000 0.832 87 E HN 0.243 nan 8.360 nan 0.000 0.500 88 K N 0.600 121.027 120.400 0.045 0.000 2.139 88 K HA 0.443 4.766 4.320 0.006 0.000 0.243 88 K C -0.368 176.263 176.600 0.051 0.000 0.983 88 K CA -0.688 55.623 56.287 0.040 0.000 0.890 88 K CB 2.286 34.808 32.500 0.036 0.000 1.090 88 K HN -0.240 nan 8.250 nan 0.000 0.445 89 V N 2.944 122.869 119.914 0.018 0.000 2.383 89 V HA 0.162 4.285 4.120 0.006 0.000 0.275 89 V C -0.112 175.951 176.094 -0.051 0.000 1.036 89 V CA -0.699 61.604 62.300 0.004 0.000 0.889 89 V CB 0.754 32.576 31.823 -0.003 0.000 0.985 89 V HN 0.506 nan 8.190 nan 0.000 0.459 90 I N 6.069 126.574 120.570 -0.109 0.000 2.529 90 I HA 0.265 4.439 4.170 0.006 0.000 0.284 90 I C 0.178 176.151 176.117 -0.240 0.000 1.082 90 I CA 0.442 61.560 61.300 -0.302 0.000 1.406 90 I CB 0.779 38.342 38.000 -0.727 0.000 1.405 90 I HN 0.412 nan 8.210 nan 0.000 0.548 91 I N 5.835 126.275 120.570 -0.217 0.000 2.466 91 I HA 0.207 4.380 4.170 0.006 0.000 0.279 91 I C 0.051 176.114 176.117 -0.090 0.000 1.033 91 I CA -0.544 60.691 61.300 -0.107 0.000 1.123 91 I CB 1.193 39.168 38.000 -0.040 0.000 1.237 91 I HN 0.597 nan 8.210 nan 0.000 0.460 92 T N 2.953 117.458 114.554 -0.082 0.000 2.899 92 T HA 0.641 4.994 4.350 0.006 0.000 0.284 92 T C -0.691 174.053 174.700 0.074 0.000 1.004 92 T CA -0.368 61.702 62.100 -0.051 0.000 1.043 92 T CB 1.606 70.466 68.868 -0.014 0.000 1.013 92 T HN 0.482 nan 8.240 nan 0.000 0.518 93 Y N -0.979 119.275 120.300 -0.076 0.000 2.474 93 Y HA 0.648 5.201 4.550 0.005 0.000 0.326 93 Y C -0.653 175.181 175.900 -0.111 0.000 1.160 93 Y CA -1.786 56.264 58.100 -0.085 0.000 1.056 93 Y CB 0.451 38.846 38.460 -0.109 0.000 1.330 93 Y HN 1.005 nan 8.280 nan 0.000 0.447 94 c N 2.967 121.603 118.600 0.060 0.000 2.942 94 c HA 0.509 5.083 4.570 0.006 0.000 0.353 94 c C 1.167 175.266 174.090 0.015 0.000 2.933 94 c CA -0.516 55.779 56.329 -0.057 0.000 1.840 94 c CB 0.002 42.535 42.510 0.038 0.000 2.833 94 c HN 1.097 nan 8.230 nan 0.000 0.440 95 W N 0.977 122.328 121.300 0.085 0.000 2.381 95 W HA 0.333 4.996 4.660 0.006 0.000 0.321 95 W C 1.366 177.914 176.519 0.049 0.000 1.196 95 W CA 1.831 59.226 57.345 0.084 0.000 1.304 95 W CB -0.776 28.716 29.460 0.052 0.000 1.166 95 W HN 0.978 nan 8.180 nan 0.000 0.473 96 G N -3.270 105.680 108.800 0.250 0.000 2.706 96 G HA2 0.269 4.232 3.960 0.006 0.000 0.307 96 G HA3 0.269 4.232 3.960 0.006 0.000 0.307 96 G C -2.467 172.406 174.900 -0.046 0.000 1.307 96 G CA -0.571 44.555 45.100 0.042 0.000 0.790 96 G HN -0.359 nan 8.290 nan 0.000 0.503 97 P HA 0.032 nan 4.420 nan 0.000 0.219 97 P C 1.633 178.932 177.300 -0.003 0.000 1.146 97 P CA 1.882 64.926 63.100 -0.092 0.000 0.808 97 P CB 0.224 31.891 31.700 -0.055 0.000 0.779 98 A N -2.067 120.767 122.820 0.024 0.000 2.238 98 A HA 0.034 4.357 4.320 0.006 0.000 0.208 98 A C 1.058 178.667 177.584 0.042 0.000 1.177 98 A CA 0.116 52.172 52.037 0.032 0.000 0.804 98 A CB -1.072 17.946 19.000 0.029 0.000 0.823 98 A HN 0.323 nan 8.150 nan 0.000 0.482 99 c N -0.900 117.737 118.600 0.062 0.000 2.365 99 c HA 0.504 5.077 4.570 0.006 0.000 0.349 99 c C 1.257 175.382 174.090 0.058 0.000 1.191 99 c CA -0.553 55.828 56.329 0.086 0.000 2.114 99 c CB 0.367 42.981 42.510 0.173 0.000 2.367 99 c HN 0.637 nan 8.230 nan 0.000 0.530 100 N N 1.163 119.895 118.700 0.053 0.000 2.294 100 N HA 0.106 4.850 4.740 0.006 0.000 0.186 100 N C 1.775 177.304 175.510 0.031 0.000 1.107 100 N CA 0.649 53.719 53.050 0.033 0.000 0.884 100 N CB 0.133 38.634 38.487 0.022 0.000 1.030 100 N HN 0.938 nan 8.380 nan 0.000 0.482 101 G N 1.770 110.596 108.800 0.043 0.000 2.703 101 G HA2 -0.407 3.556 3.960 0.006 0.000 0.222 101 G HA3 -0.407 3.556 3.960 0.006 0.000 0.222 101 G C 1.550 176.456 174.900 0.011 0.000 1.183 101 G CA 1.461 46.576 45.100 0.024 0.000 0.775 101 G HN 0.377 nan 8.290 nan 0.000 0.615 102 A N -0.440 122.391 122.820 0.017 0.000 1.883 102 A HA -0.048 4.276 4.320 0.006 0.000 0.217 102 A C 2.568 180.173 177.584 0.036 0.000 1.186 102 A CA 2.733 54.785 52.037 0.025 0.000 0.624 102 A CB -1.028 17.997 19.000 0.042 0.000 0.822 102 A HN 0.373 nan 8.150 nan 0.000 0.444 103 T N -0.130 114.440 114.554 0.027 0.000 2.737 103 T HA -0.114 4.240 4.350 0.006 0.000 0.265 103 T C 1.952 176.662 174.700 0.017 0.000 1.038 103 T CA 1.629 63.740 62.100 0.018 0.000 1.144 103 T CB -0.203 68.668 68.868 0.005 0.000 0.866 103 T HN 0.533 nan 8.240 nan 0.000 0.434 104 K N 1.248 121.654 120.400 0.010 0.000 1.991 104 K HA -0.071 4.252 4.320 0.006 0.000 0.212 104 K C 2.710 179.311 176.600 0.002 0.000 1.049 104 K CA 1.393 57.679 56.287 -0.001 0.000 0.932 104 K CB -0.444 32.051 32.500 -0.008 0.000 0.717 104 K HN 0.276 nan 8.250 nan 0.000 0.441 105 A N 1.582 124.411 122.820 0.014 0.000 1.917 105 A HA -0.210 4.113 4.320 0.006 0.000 0.219 105 A C 2.405 180.087 177.584 0.164 0.000 1.182 105 A CA 2.136 54.197 52.037 0.040 0.000 0.633 105 A CB -0.893 18.158 19.000 0.085 0.000 0.819 105 A HN 0.396 nan 8.150 nan 0.000 0.448 106 A N -0.223 122.692 122.820 0.158 0.000 1.948 106 A HA 0.061 4.384 4.320 0.006 0.000 0.220 106 A C 2.512 180.188 177.584 0.153 0.000 1.177 106 A CA 2.416 54.561 52.037 0.180 0.000 0.636 106 A CB -1.054 18.003 19.000 0.095 0.000 0.815 106 A HN 1.158 nan 8.150 nan 0.000 0.449 107 A N -0.156 122.708 122.820 0.072 0.000 1.877 107 A HA -0.176 4.148 4.320 0.006 0.000 0.216 107 A C 2.106 179.712 177.584 0.036 0.000 1.186 107 A CA 1.812 53.873 52.037 0.040 0.000 0.620 107 A CB -0.462 18.540 19.000 0.003 0.000 0.822 107 A HN 0.565 nan 8.150 nan 0.000 0.443 108 K N -1.498 118.889 120.400 -0.020 0.000 2.097 108 K HA -0.101 4.222 4.320 0.006 0.000 0.206 108 K C 1.645 178.185 176.600 -0.099 0.000 1.049 108 K CA 1.489 57.711 56.287 -0.109 0.000 0.933 108 K CB -0.333 32.024 32.500 -0.237 0.000 0.717 108 K HN 0.463 nan 8.250 nan 0.000 0.442 109 F N 1.079 121.025 119.950 -0.007 0.000 2.163 109 F HA -0.092 4.438 4.527 0.005 0.000 0.297 109 F C 2.535 178.432 175.800 0.163 0.000 1.094 109 F CA 1.135 59.148 58.000 0.022 0.000 1.290 109 F CB -0.625 38.335 39.000 -0.067 0.000 1.017 109 F HN -0.006 nan 8.300 nan 0.000 0.483 110 A N -0.765 122.235 122.820 0.301 0.000 1.972 110 A HA -0.249 4.074 4.320 0.006 0.000 0.219 110 A C 2.155 179.836 177.584 0.163 0.000 1.169 110 A CA 1.699 53.866 52.037 0.216 0.000 0.635 110 A CB -0.847 18.244 19.000 0.151 0.000 0.810 110 A HN 0.479 nan 8.150 nan 0.000 0.446 111 Q N -0.675 119.200 119.800 0.125 0.000 2.230 111 Q HA 0.051 4.394 4.340 0.006 0.000 0.202 111 Q C 1.245 177.301 176.000 0.094 0.000 0.963 111 Q CA 0.681 56.530 55.803 0.077 0.000 0.866 111 Q CB -0.090 28.667 28.738 0.033 0.000 0.931 111 Q HN 0.671 nan 8.270 nan 0.000 0.452 112 L N -0.478 120.849 121.223 0.173 0.000 2.627 112 L HA 0.206 4.549 4.340 0.006 0.000 0.232 112 L C 0.899 177.881 176.870 0.186 0.000 1.150 112 L CA 0.399 55.373 54.840 0.224 0.000 0.917 112 L CB 0.164 42.444 42.059 0.368 0.000 1.104 112 L HN 0.433 nan 8.230 nan 0.000 0.445 113 G N -0.319 108.559 108.800 0.129 0.000 2.147 113 G HA2 -0.303 3.660 3.960 0.006 0.000 0.244 113 G HA3 -0.303 3.660 3.960 0.006 0.000 0.244 113 G C -0.003 174.838 174.900 -0.099 0.000 1.005 113 G CA -0.284 44.809 45.100 -0.012 0.000 0.713 113 G HN 0.194 nan 8.290 nan 0.000 0.515 114 F N -0.855 119.153 119.950 0.096 0.000 2.399 114 F HA 0.707 5.237 4.527 0.006 0.000 0.328 114 F C 1.021 176.855 175.800 0.057 0.000 1.084 114 F CA -1.143 56.908 58.000 0.086 0.000 1.053 114 F CB 1.139 40.230 39.000 0.152 0.000 1.209 114 F HN -0.061 nan 8.300 nan 0.000 0.502 115 R N 2.058 122.685 120.500 0.210 0.000 3.266 115 R HA 0.336 4.679 4.340 0.006 0.000 0.224 115 R C -0.980 175.376 176.300 0.093 0.000 1.525 115 R CA -0.157 56.011 56.100 0.113 0.000 1.364 115 R CB -0.359 29.978 30.300 0.062 0.000 1.276 115 R HN 0.510 nan 8.270 nan 0.000 0.660 116 V N 2.485 122.464 119.914 0.108 0.000 2.904 116 V HA 0.468 4.591 4.120 0.006 0.000 0.305 116 V C -0.423 175.700 176.094 0.049 0.000 1.067 116 V CA -0.346 61.975 62.300 0.034 0.000 1.044 116 V CB 1.301 33.178 31.823 0.091 0.000 1.050 116 V HN 0.668 nan 8.190 nan 0.000 0.475 117 K N 3.326 123.732 120.400 0.011 0.000 2.589 117 K HA 0.333 4.657 4.320 0.006 0.000 0.253 117 K C -0.952 175.668 176.600 0.032 0.000 0.974 117 K CA -0.556 55.758 56.287 0.045 0.000 0.835 117 K CB 1.452 33.968 32.500 0.027 0.000 1.272 117 K HN 0.901 nan 8.250 nan 0.000 0.444 118 E N 3.587 123.824 120.200 0.061 0.000 2.313 118 E HA 0.243 4.596 4.350 0.006 0.000 0.272 118 E C -0.781 175.858 176.600 0.064 0.000 1.038 118 E CA -0.903 55.530 56.400 0.056 0.000 0.863 118 E CB 1.309 31.043 29.700 0.057 0.000 1.060 118 E HN 0.255 nan 8.360 nan 0.000 0.402 119 L N 4.736 126.004 121.223 0.075 0.000 2.259 119 L HA 0.279 4.622 4.340 0.006 0.000 0.288 119 L C -0.388 176.522 176.870 0.067 0.000 1.051 119 L CA -0.553 54.335 54.840 0.080 0.000 0.824 119 L CB 0.360 42.471 42.059 0.087 0.000 1.206 119 L HN 0.597 nan 8.230 nan 0.000 0.429 120 I N 2.992 123.602 120.570 0.066 0.000 2.598 120 I HA 0.557 4.731 4.170 0.006 0.000 0.284 120 I C 1.050 177.155 176.117 -0.019 0.000 1.140 120 I CA 0.502 61.822 61.300 0.033 0.000 1.420 120 I CB 0.213 38.258 38.000 0.076 0.000 1.387 120 I HN 0.824 nan 8.210 nan 0.000 0.553 121 G N 3.314 111.954 108.800 -0.266 0.000 2.424 121 G HA2 0.041 4.005 3.960 0.006 0.000 0.207 121 G HA3 0.041 4.005 3.960 0.006 0.000 0.207 121 G C 0.786 175.456 174.900 -0.383 0.000 1.061 121 G CA -0.114 44.505 45.100 -0.801 0.000 0.657 121 G HN 2.018 nan 8.290 nan 0.000 0.508 122 G N 0.407 109.165 108.800 -0.071 0.000 2.645 122 G HA2 -0.094 3.869 3.960 0.006 0.000 0.246 122 G HA3 -0.094 3.869 3.960 0.006 0.000 0.246 122 G C 0.939 175.879 174.900 0.067 0.000 1.322 122 G CA 0.243 45.373 45.100 0.051 0.000 0.898 122 G HN 1.037 nan 8.290 nan 0.000 0.573 123 I N 0.919 121.543 120.570 0.091 0.000 2.248 123 I HA -0.153 4.020 4.170 0.006 0.000 0.248 123 I C 2.577 178.838 176.117 0.240 0.000 1.107 123 I CA 2.543 63.908 61.300 0.108 0.000 1.373 123 I CB -1.078 36.978 38.000 0.094 0.000 1.055 123 I HN 0.845 nan 8.210 nan 0.000 0.418 124 E N 0.357 120.706 120.200 0.248 0.000 2.049 124 E HA -0.273 4.081 4.350 0.006 0.000 0.198 124 E C 2.344 179.173 176.600 0.382 0.000 1.007 124 E CA 1.755 58.329 56.400 0.290 0.000 0.809 124 E CB -0.112 29.747 29.700 0.266 0.000 0.749 124 E HN 0.370 nan 8.360 nan 0.000 0.450 125 Y N -0.396 119.982 120.300 0.130 0.000 2.242 125 Y HA -0.218 4.334 4.550 0.004 0.000 0.291 125 Y C 2.070 178.018 175.900 0.080 0.000 1.137 125 Y CA 0.710 58.864 58.100 0.090 0.000 1.181 125 Y CB -1.110 37.404 38.460 0.089 0.000 0.989 125 Y HN 0.401 nan 8.280 nan 0.000 0.527 126 W N 1.793 123.166 121.300 0.123 0.000 2.335 126 W HA -0.227 4.436 4.660 0.005 0.000 0.311 126 W C 1.984 178.507 176.519 0.007 0.000 1.213 126 W CA 1.945 59.297 57.345 0.010 0.000 1.274 126 W CB -0.312 29.089 29.460 -0.099 0.000 1.148 126 W HN 0.088 nan 8.180 nan 0.000 0.498 127 R N 0.388 120.997 120.500 0.182 0.000 2.096 127 R HA -0.204 4.139 4.340 0.006 0.000 0.240 127 R C 2.308 178.580 176.300 -0.047 0.000 1.139 127 R CA 2.214 58.361 56.100 0.079 0.000 0.952 127 R CB -0.615 29.768 30.300 0.138 0.000 0.854 127 R HN 0.148 nan 8.270 nan 0.000 0.436 128 K N 0.091 120.480 120.400 -0.019 0.000 2.160 128 K HA -0.175 4.148 4.320 0.006 0.000 0.206 128 K C 1.928 178.446 176.600 -0.136 0.000 1.047 128 K CA 1.418 57.668 56.287 -0.062 0.000 0.930 128 K CB 0.057 32.526 32.500 -0.053 0.000 0.720 128 K HN 0.278 nan 8.250 nan 0.000 0.450 129 E N 0.694 120.760 120.200 -0.224 0.000 2.048 129 E HA 0.030 4.383 4.350 0.006 0.000 0.193 129 E C 0.489 176.867 176.600 -0.369 0.000 0.956 129 E CA 0.666 56.890 56.400 -0.294 0.000 0.846 129 E CB -0.280 29.202 29.700 -0.364 0.000 0.827 129 E HN 0.228 nan 8.360 nan 0.000 0.466 130 N N 0.117 118.425 118.700 -0.653 0.000 2.604 130 N HA 0.449 5.192 4.740 0.006 0.000 0.297 130 N C -0.014 175.245 175.510 -0.418 0.000 1.266 130 N CA -0.251 52.417 53.050 -0.636 0.000 0.961 130 N CB 0.729 38.580 38.487 -1.060 0.000 1.166 130 N HN 0.111 nan 8.380 nan 0.000 0.601 131 G N -0.257 108.461 108.800 -0.137 0.000 2.425 131 G HA2 0.436 4.400 3.960 0.006 0.000 0.302 131 G HA3 0.436 4.400 3.960 0.006 0.000 0.302 131 G C -0.197 174.905 174.900 0.336 0.000 1.159 131 G CA -0.437 44.698 45.100 0.059 0.000 0.865 131 G HN 0.202 nan 8.290 nan 0.000 0.515 132 L N 0.000 121.365 121.223 0.236 0.000 2.949 132 L HA 0.000 4.343 4.340 0.006 0.000 0.249 132 L CA 0.000 54.947 54.840 0.179 0.000 0.813 132 L CB 0.000 42.084 42.059 0.042 0.000 0.961 132 L HN 0.000 nan 8.230 nan 0.000 0.502