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 2oeq_1_A DATA FIRST_RESID 3 DATA SEQUENCE EPLHALARQL EQAIRASEPF QQLKRAYEDV RRDETAYRXF ANVRDIQLRL DATA SEQUENCE HEKQXRGAAI LPDEIEQAQK AXALAQQNEK LARLXALEQQ XSITIAEVQQ DATA SEQUENCE IAXKPLEELH RSF 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.607 176.600 0.012 0.000 1.382 3 E CA 0.000 56.349 56.400 -0.085 0.000 0.976 3 E CB 0.000 29.661 29.700 -0.065 0.000 0.812 4 P HA 0.056 nan 4.420 nan 0.000 0.220 4 P C 1.407 178.742 177.300 0.059 0.000 1.152 4 P CA 0.676 63.798 63.100 0.036 0.000 0.812 4 P CB 0.195 31.908 31.700 0.021 0.000 0.792 5 L N -1.535 119.744 121.223 0.094 0.000 2.049 5 L HA -0.088 4.252 4.340 0.000 0.000 0.203 5 L C 2.226 179.143 176.870 0.078 0.000 1.074 5 L CA 1.714 56.594 54.840 0.066 0.000 0.749 5 L CB -1.672 40.409 42.059 0.037 0.000 0.907 5 L HN 0.011 nan 8.230 nan 0.000 0.439 6 H N -0.117 118.944 119.070 -0.015 0.000 2.286 6 H HA -0.315 4.241 4.556 -0.000 0.000 0.284 6 H C 2.139 177.457 175.328 -0.016 0.000 1.116 6 H CA 2.243 58.282 56.048 -0.015 0.000 1.175 6 H CB -0.848 28.906 29.762 -0.013 0.000 1.347 6 H HN 0.395 nan 8.280 nan 0.000 0.475 7 A N 0.138 123.030 122.820 0.120 0.000 1.997 7 A HA -0.202 4.118 4.320 0.000 0.000 0.221 7 A C 2.484 180.080 177.584 0.020 0.000 1.172 7 A CA 2.002 54.071 52.037 0.053 0.000 0.645 7 A CB -0.852 18.170 19.000 0.037 0.000 0.813 7 A HN 0.385 nan 8.150 nan 0.000 0.454 8 L N -1.402 119.827 121.223 0.010 0.000 2.179 8 L HA -0.053 4.287 4.340 0.000 0.000 0.208 8 L C 2.976 179.828 176.870 -0.029 0.000 1.096 8 L CA 0.807 55.641 54.840 -0.011 0.000 0.779 8 L CB -0.342 41.709 42.059 -0.014 0.000 0.922 8 L HN 0.406 nan 8.230 nan 0.000 0.443 9 A N 0.183 122.977 122.820 -0.044 0.000 1.897 9 A HA -0.155 4.165 4.320 0.000 0.000 0.215 9 A C 2.376 179.926 177.584 -0.056 0.000 1.181 9 A CA 1.181 53.175 52.037 -0.073 0.000 0.620 9 A CB -0.353 18.563 19.000 -0.140 0.000 0.821 9 A HN 0.281 nan 8.150 nan 0.000 0.443 10 R N -1.034 119.447 120.500 -0.032 0.000 2.096 10 R HA -0.114 4.226 4.340 0.000 0.000 0.235 10 R C 2.425 178.707 176.300 -0.030 0.000 1.127 10 R CA 1.228 57.313 56.100 -0.024 0.000 0.968 10 R CB -0.227 30.074 30.300 0.001 0.000 0.861 10 R HN 0.454 nan 8.270 nan 0.000 0.440 11 Q N 0.895 120.681 119.800 -0.025 0.000 2.084 11 Q HA -0.148 4.192 4.340 0.000 0.000 0.202 11 Q C 2.058 178.034 176.000 -0.039 0.000 0.978 11 Q CA 1.419 57.207 55.803 -0.026 0.000 0.844 11 Q CB -0.216 28.511 28.738 -0.019 0.000 0.898 11 Q HN 0.241 nan 8.270 nan 0.000 0.426 12 L N 1.067 122.262 121.223 -0.047 0.000 2.093 12 L HA -0.127 4.213 4.340 0.000 0.000 0.208 12 L C 2.272 179.092 176.870 -0.082 0.000 1.085 12 L CA 2.025 56.830 54.840 -0.059 0.000 0.755 12 L CB -0.495 41.529 42.059 -0.060 0.000 0.904 12 L HN 0.274 nan 8.230 nan 0.000 0.435 13 E N -1.049 119.100 120.200 -0.085 0.000 2.051 13 E HA -0.308 4.042 4.350 0.000 0.000 0.192 13 E C 2.152 178.677 176.600 -0.125 0.000 0.991 13 E CA 1.490 57.822 56.400 -0.113 0.000 0.799 13 E CB -0.157 29.490 29.700 -0.088 0.000 0.748 13 E HN 0.684 nan 8.360 nan 0.000 0.449 14 Q N -0.013 119.738 119.800 -0.082 0.000 1.993 14 Q HA -0.198 4.142 4.340 0.000 0.000 0.202 14 Q C 2.171 178.128 176.000 -0.072 0.000 0.984 14 Q CA 1.679 57.444 55.803 -0.065 0.000 0.837 14 Q CB -0.264 28.451 28.738 -0.037 0.000 0.902 14 Q HN 0.359 nan 8.270 nan 0.000 0.423 15 A N 0.790 123.573 122.820 -0.062 0.000 1.892 15 A HA -0.236 4.084 4.320 0.000 0.000 0.218 15 A C 1.999 179.538 177.584 -0.074 0.000 1.188 15 A CA 1.691 53.697 52.037 -0.052 0.000 0.631 15 A CB -0.876 18.099 19.000 -0.043 0.000 0.822 15 A HN 0.502 nan 8.150 nan 0.000 0.447 16 I N -1.346 119.149 120.570 -0.125 0.000 2.058 16 I HA -0.282 3.888 4.170 0.000 0.000 0.235 16 I C 2.697 178.649 176.117 -0.276 0.000 1.053 16 I CA 1.880 63.066 61.300 -0.189 0.000 1.313 16 I CB -0.408 37.438 38.000 -0.257 0.000 1.039 16 I HN 0.361 nan 8.210 nan 0.000 0.396 17 R N 0.867 121.119 120.500 -0.412 0.000 2.185 17 R HA -0.231 4.109 4.340 0.000 0.000 0.247 17 R C 1.981 178.282 176.300 0.002 0.000 1.159 17 R CA 1.777 57.625 56.100 -0.421 0.000 0.988 17 R CB -0.186 29.962 30.300 -0.255 0.000 0.871 17 R HN 0.472 nan 8.270 nan 0.000 0.458 18 A N 0.200 123.014 122.820 -0.009 0.000 2.147 18 A HA 0.062 4.382 4.320 0.000 0.000 0.211 18 A C 0.812 178.436 177.584 0.067 0.000 1.160 18 A CA 0.376 52.442 52.037 0.048 0.000 0.781 18 A CB -0.041 18.969 19.000 0.017 0.000 0.842 18 A HN 0.460 nan 8.150 nan 0.000 0.475 19 S N -0.099 115.637 115.700 0.060 0.000 2.568 19 S HA 0.056 4.526 4.470 0.000 0.000 0.282 19 S C 0.862 175.522 174.600 0.101 0.000 1.338 19 S CA 0.017 58.257 58.200 0.066 0.000 1.045 19 S CB 0.773 64.005 63.200 0.053 0.000 0.873 19 S HN 0.322 nan 8.310 nan 0.000 0.516 20 E N 2.529 122.769 120.200 0.068 0.000 2.070 20 E HA -0.085 4.265 4.350 0.000 0.000 0.197 20 E C -0.572 176.072 176.600 0.073 0.000 1.004 20 E CA 1.680 58.116 56.400 0.060 0.000 0.805 20 E CB -1.934 27.788 29.700 0.038 0.000 0.744 20 E HN 0.641 nan 8.360 nan 0.000 0.451 21 P HA -0.160 nan 4.420 nan 0.000 0.215 21 P C 1.444 178.816 177.300 0.120 0.000 1.157 21 P CA 1.136 64.289 63.100 0.089 0.000 0.874 21 P CB -0.221 31.536 31.700 0.095 0.000 0.790 22 F N -0.052 119.900 119.950 0.004 0.000 2.234 22 F HA -0.157 4.370 4.527 -0.000 0.000 0.299 22 F C 2.228 178.033 175.800 0.008 0.000 1.087 22 F CA 1.387 59.389 58.000 0.005 0.000 1.340 22 F CB -0.517 38.485 39.000 0.003 0.000 1.031 22 F HN -0.161 nan 8.300 nan 0.000 0.500 23 Q N 0.100 119.955 119.800 0.092 0.000 2.020 23 Q HA -0.249 4.091 4.340 0.000 0.000 0.202 23 Q C 2.224 178.189 176.000 -0.058 0.000 0.982 23 Q CA 1.655 57.464 55.803 0.011 0.000 0.838 23 Q CB -0.898 27.870 28.738 0.050 0.000 0.899 23 Q HN 0.430 nan 8.270 nan 0.000 0.423 24 Q N 0.656 120.439 119.800 -0.030 0.000 2.082 24 Q HA -0.167 4.173 4.340 0.000 0.000 0.211 24 Q C 2.092 178.045 176.000 -0.079 0.000 1.002 24 Q CA 1.486 57.267 55.803 -0.037 0.000 0.868 24 Q CB -0.550 28.180 28.738 -0.013 0.000 0.931 24 Q HN 0.354 nan 8.270 nan 0.000 0.414 25 L N -0.115 121.028 121.223 -0.135 0.000 1.989 25 L HA -0.304 4.036 4.340 0.000 0.000 0.211 25 L C 2.321 179.068 176.870 -0.204 0.000 1.071 25 L CA 1.806 56.530 54.840 -0.193 0.000 0.749 25 L CB -0.329 41.531 42.059 -0.333 0.000 0.890 25 L HN 0.278 nan 8.230 nan 0.000 0.431 26 K N -0.555 119.670 120.400 -0.293 0.000 2.001 26 K HA -0.271 4.050 4.320 0.000 0.000 0.214 26 K C 2.139 178.691 176.600 -0.079 0.000 1.050 26 K CA 1.881 58.062 56.287 -0.176 0.000 0.934 26 K CB -0.131 32.265 32.500 -0.174 0.000 0.718 26 K HN 0.109 nan 8.250 nan 0.000 0.443 27 R N 0.007 120.459 120.500 -0.079 0.000 2.133 27 R HA -0.203 4.138 4.340 0.000 0.000 0.247 27 R C 2.114 178.376 176.300 -0.063 0.000 1.151 27 R CA 1.800 57.861 56.100 -0.064 0.000 0.971 27 R CB -0.409 29.861 30.300 -0.049 0.000 0.866 27 R HN 0.310 nan 8.270 nan 0.000 0.447 28 A N -0.762 122.028 122.820 -0.050 0.000 1.929 28 A HA -0.174 4.146 4.320 0.000 0.000 0.216 28 A C 2.003 179.584 177.584 -0.005 0.000 1.176 28 A CA 1.133 53.152 52.037 -0.031 0.000 0.628 28 A CB -0.727 18.262 19.000 -0.019 0.000 0.816 28 A HN 0.568 nan 8.150 nan 0.000 0.444 29 Y N 0.257 120.453 120.300 -0.174 0.000 2.145 29 Y HA -0.227 4.323 4.550 -0.000 0.000 0.286 29 Y C 2.565 178.289 175.900 -0.293 0.000 1.145 29 Y CA 1.524 59.484 58.100 -0.234 0.000 1.148 29 Y CB 0.037 38.364 38.460 -0.221 0.000 0.981 29 Y HN 0.289 nan 8.280 nan 0.000 0.507 30 E N 0.667 120.706 120.200 -0.268 0.000 2.038 30 E HA -0.253 4.097 4.350 0.000 0.000 0.195 30 E C 1.826 178.239 176.600 -0.311 0.000 1.000 30 E CA 1.466 57.644 56.400 -0.370 0.000 0.803 30 E CB -0.550 29.019 29.700 -0.218 0.000 0.750 30 E HN 0.603 nan 8.360 nan 0.000 0.448 31 D N 0.225 120.512 120.400 -0.189 0.000 2.157 31 D HA -0.172 4.468 4.640 0.000 0.000 0.191 31 D C 2.060 178.253 176.300 -0.179 0.000 1.004 31 D CA 1.294 55.208 54.000 -0.144 0.000 0.854 31 D CB -0.073 40.676 40.800 -0.085 0.000 0.936 31 D HN 0.030 nan 8.370 nan 0.000 0.446 32 V N 0.579 120.360 119.914 -0.222 0.000 2.283 32 V HA -0.181 3.939 4.120 0.000 0.000 0.243 32 V C 2.637 178.452 176.094 -0.465 0.000 1.039 32 V CA 1.376 63.527 62.300 -0.249 0.000 1.016 32 V CB -0.373 31.333 31.823 -0.194 0.000 0.650 32 V HN 0.114 nan 8.190 nan 0.000 0.449 33 R N -0.237 119.744 120.500 -0.865 0.000 2.117 33 R HA -0.171 4.169 4.340 0.000 0.000 0.243 33 R C 2.378 178.376 176.300 -0.504 0.000 1.143 33 R CA 1.629 56.994 56.100 -1.224 0.000 0.968 33 R CB -0.153 29.363 30.300 -1.308 0.000 0.863 33 R HN 0.461 nan 8.270 nan 0.000 0.444 34 R N -0.299 120.002 120.500 -0.332 0.000 2.275 34 R HA -0.025 4.315 4.340 0.000 0.000 0.199 34 R C 0.075 176.325 176.300 -0.083 0.000 0.989 34 R CA 0.332 56.333 56.100 -0.165 0.000 1.016 34 R CB 0.073 30.285 30.300 -0.146 0.000 0.918 34 R HN 0.095 nan 8.270 nan 0.000 0.473 35 D N 1.525 121.883 120.400 -0.071 0.000 2.443 35 D HA -0.019 4.621 4.640 0.000 0.000 0.221 35 D C 0.953 177.276 176.300 0.038 0.000 1.097 35 D CA -0.239 53.752 54.000 -0.016 0.000 0.865 35 D CB 0.855 41.644 40.800 -0.020 0.000 1.034 35 D HN 0.234 nan 8.370 nan 0.000 0.511 36 E N 1.959 122.182 120.200 0.039 0.000 2.113 36 E HA -0.349 4.001 4.350 0.000 0.000 0.210 36 E C 0.987 177.624 176.600 0.063 0.000 1.040 36 E CA 1.961 58.393 56.400 0.054 0.000 0.847 36 E CB -0.644 29.073 29.700 0.027 0.000 0.755 36 E HN 0.399 nan 8.360 nan 0.000 0.459 37 T N 1.238 115.820 114.554 0.046 0.000 2.580 37 T HA -0.213 4.137 4.350 0.000 0.000 0.265 37 T C 2.104 176.851 174.700 0.077 0.000 1.063 37 T CA 2.181 64.310 62.100 0.049 0.000 1.170 37 T CB -0.644 68.245 68.868 0.035 0.000 0.863 37 T HN 0.502 nan 8.240 nan 0.000 0.418 38 A N 0.206 123.075 122.820 0.082 0.000 1.902 38 A HA -0.094 4.226 4.320 0.000 0.000 0.217 38 A C 2.076 179.786 177.584 0.209 0.000 1.181 38 A CA 1.352 53.458 52.037 0.114 0.000 0.623 38 A CB -1.194 17.847 19.000 0.069 0.000 0.818 38 A HN 0.731 nan 8.150 nan 0.000 0.443 39 Y N -0.110 120.192 120.300 0.004 0.000 2.680 39 Y HA 0.002 4.552 4.550 0.000 0.000 0.303 39 Y C 1.450 177.404 175.900 0.090 0.000 1.166 39 Y CA -0.022 58.073 58.100 -0.009 0.000 1.344 39 Y CB -0.124 38.277 38.460 -0.098 0.000 1.002 39 Y HN 0.322 nan 8.280 nan 0.000 0.537 43 A N 1.044 124.147 122.820 0.473 0.000 1.978 43 A HA -0.159 4.161 4.320 0.000 0.000 0.220 43 A C 1.795 179.391 177.584 0.021 0.000 1.170 43 A CA 2.338 54.501 52.037 0.210 0.000 0.636 43 A CB -1.220 17.840 19.000 0.100 0.000 0.810 43 A HN 0.653 nan 8.150 nan 0.000 0.448 44 N N 0.247 118.965 118.700 0.030 0.000 2.039 44 N HA -0.147 4.593 4.740 0.000 0.000 0.193 44 N C 1.506 176.993 175.510 -0.040 0.000 1.044 44 N CA 2.275 55.324 53.050 -0.003 0.000 0.847 44 N CB -0.525 37.970 38.487 0.014 0.000 1.030 44 N HN 0.162 nan 8.380 nan 0.000 0.422 45 V N 1.353 121.230 119.914 -0.061 0.000 2.231 45 V HA -0.275 3.845 4.120 0.000 0.000 0.248 45 V C 2.609 178.620 176.094 -0.139 0.000 1.054 45 V CA 2.257 64.501 62.300 -0.093 0.000 1.015 45 V CB -0.898 30.855 31.823 -0.116 0.000 0.638 45 V HN 0.440 nan 8.190 nan 0.000 0.444 46 R N 0.126 120.476 120.500 -0.250 0.000 2.140 46 R HA -0.281 4.059 4.340 0.000 0.000 0.250 46 R C 1.966 178.195 176.300 -0.119 0.000 1.150 46 R CA 2.659 58.606 56.100 -0.256 0.000 0.966 46 R CB -0.487 29.594 30.300 -0.366 0.000 0.869 46 R HN 0.568 nan 8.270 nan 0.000 0.445 47 D N 0.077 120.430 120.400 -0.078 0.000 2.123 47 D HA -0.122 4.518 4.640 0.000 0.000 0.200 47 D C 1.779 178.060 176.300 -0.032 0.000 0.976 47 D CA 1.426 55.402 54.000 -0.041 0.000 0.831 47 D CB -0.174 40.612 40.800 -0.025 0.000 0.974 47 D HN 0.471 nan 8.370 nan 0.000 0.469 48 I N -0.430 120.119 120.570 -0.034 0.000 2.394 48 I HA -0.169 4.001 4.170 0.000 0.000 0.251 48 I C 1.688 177.795 176.117 -0.017 0.000 1.136 48 I CA 1.352 62.640 61.300 -0.021 0.000 1.425 48 I CB -0.235 37.753 38.000 -0.019 0.000 1.079 48 I HN -0.178 nan 8.210 nan 0.000 0.425 49 Q N 0.950 120.731 119.800 -0.031 0.000 2.046 49 Q HA -0.053 4.287 4.340 0.000 0.000 0.200 49 Q C 2.414 178.424 176.000 0.016 0.000 0.975 49 Q CA 1.851 57.645 55.803 -0.016 0.000 0.836 49 Q CB -0.636 28.075 28.738 -0.044 0.000 0.896 49 Q HN 0.584 nan 8.270 nan 0.000 0.428 50 L N 0.545 121.762 121.223 -0.010 0.000 2.093 50 L HA -0.151 4.189 4.340 0.000 0.000 0.208 50 L C 2.729 179.616 176.870 0.028 0.000 1.085 50 L CA 1.142 55.978 54.840 -0.007 0.000 0.755 50 L CB -0.267 41.768 42.059 -0.040 0.000 0.904 50 L HN 0.164 nan 8.230 nan 0.000 0.435 51 R N 0.010 120.519 120.500 0.015 0.000 2.096 51 R HA -0.181 4.159 4.340 0.000 0.000 0.235 51 R C 2.195 178.516 176.300 0.035 0.000 1.127 51 R CA 1.473 57.584 56.100 0.019 0.000 0.968 51 R CB -0.219 30.084 30.300 0.006 0.000 0.861 51 R HN 0.339 nan 8.270 nan 0.000 0.440 52 L N -0.370 120.876 121.223 0.038 0.000 2.044 52 L HA -0.173 4.167 4.340 0.000 0.000 0.205 52 L C 2.852 179.758 176.870 0.059 0.000 1.075 52 L CA 1.296 56.156 54.840 0.033 0.000 0.747 52 L CB -0.906 41.164 42.059 0.018 0.000 0.903 52 L HN 0.368 nan 8.230 nan 0.000 0.435 53 H N 0.701 119.761 119.070 -0.017 0.000 2.321 53 H HA -0.271 4.285 4.556 0.000 0.000 0.295 53 H C 2.083 177.405 175.328 -0.011 0.000 1.102 53 H CA 2.379 58.419 56.048 -0.014 0.000 1.266 53 H CB 0.099 29.851 29.762 -0.016 0.000 1.363 53 H HN 0.426 nan 8.280 nan 0.000 0.492 54 E N 0.474 120.812 120.200 0.231 0.000 2.031 54 E HA -0.164 4.186 4.350 0.000 0.000 0.193 54 E C 2.319 178.964 176.600 0.076 0.000 0.994 54 E CA 1.158 57.647 56.400 0.149 0.000 0.800 54 E CB 0.075 29.819 29.700 0.074 0.000 0.752 54 E HN 0.464 nan 8.360 nan 0.000 0.447 55 K N 0.507 120.934 120.400 0.044 0.000 2.113 55 K HA -0.191 4.129 4.320 0.000 0.000 0.208 55 K C 1.622 178.224 176.600 0.003 0.000 1.047 55 K CA 0.919 57.217 56.287 0.018 0.000 0.928 55 K CB -0.203 32.303 32.500 0.009 0.000 0.716 55 K HN 0.229 nan 8.250 nan 0.000 0.446 59 G N 0.854 109.649 108.800 -0.008 0.000 2.180 59 G HA2 -0.360 3.600 3.960 0.000 0.000 0.263 59 G HA3 -0.360 3.600 3.960 0.000 0.000 0.263 59 G C 0.629 175.523 174.900 -0.010 0.000 0.989 59 G CA 0.482 45.575 45.100 -0.012 0.000 0.692 59 G HN 0.877 nan 8.290 nan 0.000 0.526 60 A N -0.172 122.645 122.820 -0.006 0.000 2.492 60 A HA 0.691 5.011 4.320 0.000 0.000 0.236 60 A C 1.180 178.759 177.584 -0.007 0.000 1.078 60 A CA 0.982 53.017 52.037 -0.004 0.000 0.773 60 A CB 0.195 19.195 19.000 -0.000 0.000 1.023 60 A HN 2.121 nan 8.150 nan 0.000 0.504 61 A N 0.480 123.297 122.820 -0.006 0.000 2.407 61 A HA 0.560 4.880 4.320 0.000 0.000 0.248 61 A C -0.061 177.519 177.584 -0.006 0.000 1.082 61 A CA -0.009 52.024 52.037 -0.007 0.000 0.785 61 A CB -0.109 18.888 19.000 -0.005 0.000 1.020 61 A HN 0.769 nan 8.150 nan 0.000 0.489 62 I N 3.417 123.982 120.570 -0.008 0.000 2.583 62 I HA 0.159 4.329 4.170 0.000 0.000 0.276 62 I C -0.261 175.852 176.117 -0.007 0.000 1.089 62 I CA -0.344 60.951 61.300 -0.007 0.000 1.103 62 I CB 0.896 38.890 38.000 -0.010 0.000 1.209 62 I HN 0.714 nan 8.210 nan 0.000 0.484 63 L N 3.954 125.174 121.223 -0.005 0.000 2.473 63 L HA 0.381 4.721 4.340 0.000 0.000 0.268 63 L C -1.710 175.157 176.870 -0.005 0.000 1.215 63 L CA -1.055 53.782 54.840 -0.005 0.000 0.823 63 L CB -0.308 41.749 42.059 -0.004 0.000 1.099 63 L HN 0.168 nan 8.230 nan 0.000 0.483 64 P HA -0.180 nan 4.420 nan 0.000 0.218 64 P C 0.775 178.072 177.300 -0.004 0.000 1.146 64 P CA 1.343 64.440 63.100 -0.005 0.000 0.820 64 P CB 0.061 31.758 31.700 -0.004 0.000 0.778 65 D N -0.298 120.100 120.400 -0.004 0.000 2.205 65 D HA -0.212 4.428 4.640 0.000 0.000 0.190 65 D C 1.833 178.131 176.300 -0.003 0.000 1.002 65 D CA 1.359 55.357 54.000 -0.003 0.000 0.848 65 D CB -0.619 40.179 40.800 -0.003 0.000 0.975 65 D HN 0.274 nan 8.370 nan 0.000 0.449 66 E N -0.217 119.980 120.200 -0.004 0.000 2.055 66 E HA -0.240 4.110 4.350 0.000 0.000 0.209 66 E C 2.319 178.916 176.600 -0.005 0.000 1.036 66 E CA 1.585 57.983 56.400 -0.004 0.000 0.849 66 E CB -0.442 29.255 29.700 -0.004 0.000 0.767 66 E HN 0.456 nan 8.360 nan 0.000 0.461 67 I N 0.286 120.853 120.570 -0.006 0.000 2.567 67 I HA -0.191 3.979 4.170 0.000 0.000 0.257 67 I C 1.750 177.863 176.117 -0.006 0.000 1.184 67 I CA 1.495 62.791 61.300 -0.007 0.000 1.451 67 I CB -0.113 37.882 38.000 -0.008 0.000 1.089 67 I HN 0.052 nan 8.210 nan 0.000 0.441 68 E N 0.581 120.778 120.200 -0.005 0.000 2.028 68 E HA -0.287 4.063 4.350 0.000 0.000 0.191 68 E C 2.122 178.720 176.600 -0.003 0.000 0.988 68 E CA 1.495 57.893 56.400 -0.003 0.000 0.799 68 E CB -0.315 29.384 29.700 -0.003 0.000 0.755 68 E HN 0.736 nan 8.360 nan 0.000 0.447 69 Q N 0.878 120.676 119.800 -0.003 0.000 2.030 69 Q HA -0.244 4.096 4.340 0.000 0.000 0.204 69 Q C 2.194 178.191 176.000 -0.005 0.000 0.986 69 Q CA 1.635 57.436 55.803 -0.003 0.000 0.843 69 Q CB -0.213 28.523 28.738 -0.003 0.000 0.904 69 Q HN 0.228 nan 8.270 nan 0.000 0.420 70 A N 0.942 123.758 122.820 -0.006 0.000 1.870 70 A HA -0.341 3.979 4.320 0.000 0.000 0.219 70 A C 1.989 179.568 177.584 -0.008 0.000 1.224 70 A CA 2.226 54.257 52.037 -0.009 0.000 0.650 70 A CB -1.078 17.916 19.000 -0.009 0.000 0.836 70 A HN 0.641 nan 8.150 nan 0.000 0.454 71 Q N -1.192 118.605 119.800 -0.006 0.000 2.226 71 Q HA -0.185 4.155 4.340 0.000 0.000 0.204 71 Q C 2.240 178.239 176.000 -0.002 0.000 0.975 71 Q CA 1.421 57.222 55.803 -0.005 0.000 0.866 71 Q CB -0.117 28.619 28.738 -0.004 0.000 0.915 71 Q HN 0.597 nan 8.270 nan 0.000 0.440 72 K N 1.221 121.620 120.400 -0.002 0.000 1.965 72 K HA -0.072 4.248 4.320 0.000 0.000 0.214 72 K C 0.867 177.469 176.600 0.002 0.000 1.046 72 K CA 1.089 57.377 56.287 0.001 0.000 0.944 72 K CB -0.523 31.978 32.500 0.001 0.000 0.726 72 K HN 0.143 nan 8.250 nan 0.000 0.441 76 L N 0.587 121.819 121.223 0.014 0.000 2.131 76 L HA -0.161 4.179 4.340 0.000 0.000 0.210 76 L C 2.917 179.803 176.870 0.027 0.000 1.092 76 L CA 1.670 56.522 54.840 0.019 0.000 0.759 76 L CB -0.474 41.596 42.059 0.018 0.000 0.903 76 L HN 0.618 nan 8.230 nan 0.000 0.435 77 A N -0.900 121.937 122.820 0.028 0.000 1.832 77 A HA -0.248 4.072 4.320 0.000 0.000 0.214 77 A C 2.010 179.618 177.584 0.041 0.000 1.200 77 A CA 1.100 53.162 52.037 0.041 0.000 0.610 77 A CB -0.672 18.348 19.000 0.033 0.000 0.842 77 A HN 0.337 nan 8.150 nan 0.000 0.444 78 Q N -0.128 119.690 119.800 0.030 0.000 2.631 78 Q HA -0.167 4.173 4.340 0.000 0.000 0.220 78 Q C 1.663 177.678 176.000 0.025 0.000 0.978 78 Q CA 1.143 56.962 55.803 0.027 0.000 0.961 78 Q CB -0.240 28.509 28.738 0.019 0.000 0.988 78 Q HN 0.870 nan 8.270 nan 0.000 0.567 79 Q N -0.116 119.701 119.800 0.028 0.000 2.200 79 Q HA -0.036 4.304 4.340 0.000 0.000 0.197 79 Q C 0.438 176.454 176.000 0.027 0.000 0.953 79 Q CA 0.209 56.026 55.803 0.024 0.000 0.851 79 Q CB 0.230 28.982 28.738 0.023 0.000 0.938 79 Q HN 0.217 nan 8.270 nan 0.000 0.488 80 N N 1.095 119.816 118.700 0.035 0.000 2.442 80 N HA -0.054 4.686 4.740 0.000 0.000 0.265 80 N C 0.197 175.728 175.510 0.034 0.000 1.138 80 N CA 0.289 53.361 53.050 0.036 0.000 0.956 80 N CB 1.401 39.917 38.487 0.047 0.000 1.067 80 N HN 0.097 nan 8.380 nan 0.000 0.474 81 E N 3.293 123.508 120.200 0.025 0.000 2.113 81 E HA -0.264 4.086 4.350 0.000 0.000 0.210 81 E C 1.050 177.663 176.600 0.021 0.000 1.040 81 E CA 2.122 58.533 56.400 0.019 0.000 0.847 81 E CB 0.070 29.777 29.700 0.012 0.000 0.755 81 E HN 0.728 nan 8.360 nan 0.000 0.459 82 K N -0.311 120.101 120.400 0.020 0.000 2.097 82 K HA -0.036 4.284 4.320 0.000 0.000 0.205 82 K C 2.215 178.838 176.600 0.038 0.000 1.050 82 K CA 0.788 57.084 56.287 0.016 0.000 0.938 82 K CB -0.184 32.316 32.500 0.000 0.000 0.718 82 K HN 0.181 nan 8.250 nan 0.000 0.442 83 L N 0.650 121.911 121.223 0.064 0.000 2.217 83 L HA -0.103 4.237 4.340 0.000 0.000 0.211 83 L C 2.264 179.186 176.870 0.087 0.000 1.107 83 L CA 0.781 55.686 54.840 0.109 0.000 0.783 83 L CB -0.356 41.784 42.059 0.134 0.000 0.919 83 L HN 0.162 nan 8.230 nan 0.000 0.442 84 A N 0.184 123.038 122.820 0.057 0.000 1.855 84 A HA -0.265 4.055 4.320 0.000 0.000 0.215 84 A C 2.349 179.956 177.584 0.037 0.000 1.191 84 A CA 1.664 53.727 52.037 0.043 0.000 0.613 84 A CB -0.557 18.462 19.000 0.031 0.000 0.829 84 A HN 0.406 nan 8.150 nan 0.000 0.442 85 R N -1.105 119.412 120.500 0.029 0.000 2.120 85 R HA -0.051 4.289 4.340 0.000 0.000 0.234 85 R C 1.060 177.375 176.300 0.025 0.000 1.123 85 R CA 0.603 56.715 56.100 0.021 0.000 0.975 85 R CB -0.536 29.770 30.300 0.011 0.000 0.866 85 R HN 0.431 nan 8.270 nan 0.000 0.446 89 L N 0.604 121.833 121.223 0.011 0.000 2.093 89 L HA -0.095 4.245 4.340 0.000 0.000 0.208 89 L C 2.539 179.410 176.870 0.003 0.000 1.085 89 L CA 1.766 56.608 54.840 0.004 0.000 0.755 89 L CB -0.254 41.798 42.059 -0.011 0.000 0.904 89 L HN 0.588 nan 8.230 nan 0.000 0.435 90 E N 0.543 120.744 120.200 0.002 0.000 2.077 90 E HA -0.284 4.066 4.350 0.000 0.000 0.193 90 E C 2.036 178.644 176.600 0.014 0.000 0.989 90 E CA 1.508 57.908 56.400 0.001 0.000 0.800 90 E CB 0.015 29.715 29.700 0.000 0.000 0.746 90 E HN 0.517 nan 8.360 nan 0.000 0.452 91 Q N 0.330 120.139 119.800 0.014 0.000 2.079 91 Q HA -0.173 4.167 4.340 0.000 0.000 0.200 91 Q C 1.196 177.208 176.000 0.020 0.000 0.974 91 Q CA 1.145 56.958 55.803 0.016 0.000 0.840 91 Q CB -0.010 28.735 28.738 0.012 0.000 0.898 91 Q HN 0.225 nan 8.270 nan 0.000 0.430 95 I N 1.287 121.872 120.570 0.024 0.000 2.617 95 I HA 0.154 4.324 4.170 0.000 0.000 0.256 95 I C 1.797 177.926 176.117 0.019 0.000 1.167 95 I CA 1.747 63.058 61.300 0.018 0.000 1.469 95 I CB -0.620 37.389 38.000 0.015 0.000 1.098 95 I HN 0.261 nan 8.210 nan 0.000 0.436 96 T N 2.791 117.360 114.554 0.025 0.000 2.777 96 T HA -0.053 4.297 4.350 0.000 0.000 0.266 96 T C 1.845 176.555 174.700 0.018 0.000 1.040 96 T CA 2.022 64.136 62.100 0.023 0.000 1.141 96 T CB -0.377 68.510 68.868 0.032 0.000 0.868 96 T HN 0.633 nan 8.240 nan 0.000 0.444 97 I N 0.752 121.335 120.570 0.022 0.000 2.676 97 I HA 0.272 4.442 4.170 0.000 0.000 0.259 97 I C 2.383 178.502 176.117 0.002 0.000 1.194 97 I CA 0.624 61.929 61.300 0.008 0.000 1.473 97 I CB -0.760 37.245 38.000 0.007 0.000 1.096 97 I HN 0.064 nan 8.210 nan 0.000 0.443 98 A N 0.991 123.816 122.820 0.008 0.000 1.969 98 A HA -0.137 4.183 4.320 0.000 0.000 0.218 98 A C 2.245 179.831 177.584 0.002 0.000 1.169 98 A CA 1.747 53.787 52.037 0.005 0.000 0.635 98 A CB -0.692 18.313 19.000 0.009 0.000 0.810 98 A HN 0.623 nan 8.150 nan 0.000 0.445 99 E N -0.389 119.812 120.200 0.003 0.000 2.158 99 E HA -0.053 4.297 4.350 0.000 0.000 0.191 99 E C 1.930 178.528 176.600 -0.004 0.000 0.982 99 E CA 0.857 57.258 56.400 0.001 0.000 0.823 99 E CB -0.153 29.550 29.700 0.004 0.000 0.766 99 E HN 0.417 nan 8.360 nan 0.000 0.468 100 V N 1.850 121.760 119.914 -0.007 0.000 2.261 100 V HA -0.322 3.798 4.120 0.000 0.000 0.246 100 V C 2.299 178.382 176.094 -0.017 0.000 1.047 100 V CA 1.960 64.252 62.300 -0.014 0.000 1.015 100 V CB -0.658 31.153 31.823 -0.021 0.000 0.642 100 V HN 0.270 nan 8.190 nan 0.000 0.446 101 Q N -0.285 119.505 119.800 -0.017 0.000 2.112 101 Q HA -0.346 3.994 4.340 0.000 0.000 0.206 101 Q C 2.350 178.341 176.000 -0.014 0.000 0.987 101 Q CA 2.265 58.057 55.803 -0.018 0.000 0.858 101 Q CB -0.303 28.427 28.738 -0.015 0.000 0.905 101 Q HN 0.745 nan 8.270 nan 0.000 0.420 102 Q N 0.819 120.614 119.800 -0.008 0.000 2.084 102 Q HA -0.165 4.175 4.340 0.000 0.000 0.202 102 Q C 2.052 178.048 176.000 -0.007 0.000 0.978 102 Q CA 1.119 56.920 55.803 -0.004 0.000 0.844 102 Q CB -0.042 28.695 28.738 -0.000 0.000 0.898 102 Q HN 0.436 nan 8.270 nan 0.000 0.426 103 I N 1.276 121.840 120.570 -0.009 0.000 2.335 103 I HA -0.182 3.988 4.170 0.000 0.000 0.251 103 I C 1.436 177.543 176.117 -0.016 0.000 1.129 103 I CA 0.350 61.644 61.300 -0.011 0.000 1.402 103 I CB -0.565 37.428 38.000 -0.011 0.000 1.069 103 I HN 0.222 nan 8.210 nan 0.000 0.424 107 P HA -0.222 nan 4.420 nan 0.000 0.218 107 P C 1.234 178.474 177.300 -0.100 0.000 1.152 107 P CA 1.175 64.241 63.100 -0.057 0.000 0.857 107 P CB 0.152 31.821 31.700 -0.053 0.000 0.787 108 L N -0.298 120.856 121.223 -0.115 0.000 2.179 108 L HA -0.065 4.275 4.340 0.000 0.000 0.208 108 L C 1.984 178.689 176.870 -0.275 0.000 1.096 108 L CA 1.766 56.476 54.840 -0.217 0.000 0.779 108 L CB -1.171 40.794 42.059 -0.158 0.000 0.922 108 L HN -0.056 nan 8.230 nan 0.000 0.443 109 E N -0.598 119.549 120.200 -0.090 0.000 2.106 109 E HA -0.261 4.089 4.350 0.000 0.000 0.192 109 E C 1.901 178.494 176.600 -0.012 0.000 0.984 109 E CA 1.103 57.510 56.400 0.012 0.000 0.806 109 E CB -0.094 29.631 29.700 0.041 0.000 0.750 109 E HN 0.629 nan 8.360 nan 0.000 0.458 110 E N 0.978 121.153 120.200 -0.042 0.000 2.058 110 E HA -0.249 4.101 4.350 0.000 0.000 0.194 110 E C 2.048 178.626 176.600 -0.038 0.000 0.997 110 E CA 0.936 57.322 56.400 -0.024 0.000 0.801 110 E CB 0.010 29.693 29.700 -0.029 0.000 0.746 110 E HN 0.088 nan 8.360 nan 0.000 0.450 111 L N 1.304 122.447 121.223 -0.133 0.000 2.042 111 L HA -0.209 4.132 4.340 0.000 0.000 0.210 111 L C 2.465 179.260 176.870 -0.125 0.000 1.076 111 L CA 1.821 56.553 54.840 -0.181 0.000 0.749 111 L CB -1.033 40.840 42.059 -0.309 0.000 0.893 111 L HN 0.335 nan 8.230 nan 0.000 0.432 112 H N -0.768 118.276 119.070 -0.043 0.000 2.319 112 H HA -0.114 4.442 4.556 0.000 0.000 0.299 112 H C 2.458 177.821 175.328 0.059 0.000 1.092 112 H CA 1.438 57.477 56.048 -0.014 0.000 1.302 112 H CB -0.212 29.544 29.762 -0.009 0.000 1.373 112 H HN 0.248 nan 8.280 nan 0.000 0.497 113 R N 0.339 120.946 120.500 0.179 0.000 2.133 113 R HA -0.170 4.170 4.340 0.000 0.000 0.245 113 R C 2.478 178.886 176.300 0.180 0.000 1.137 113 R CA 1.828 58.011 56.100 0.138 0.000 0.947 113 R CB -0.316 30.038 30.300 0.089 0.000 0.865 113 R HN 0.164 nan 8.270 nan 0.000 0.437 114 S N -0.634 115.192 115.700 0.209 0.000 2.444 114 S HA -0.137 4.333 4.470 0.000 0.000 0.244 114 S C 0.512 175.458 174.600 0.577 0.000 1.025 114 S CA 1.107 59.510 58.200 0.339 0.000 0.995 114 S CB -0.104 63.317 63.200 0.368 0.000 0.781 114 S HN 0.172 nan 8.310 nan 0.000 0.496 115 F N 0.000 119.980 119.950 0.050 0.000 2.286 115 F HA 0.000 4.527 4.527 0.000 0.000 0.279 115 F CA 0.000 58.025 58.000 0.042 0.000 1.383 115 F CB 0.000 39.031 39.000 0.052 0.000 1.145 115 F HN 0.000 nan 8.300 nan 0.000 0.574