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 2dqr_1_C DATA FIRST_RESID 11 DATA SEQUENCE FLVKQRAFLK LYMITMTEQE RLYGLKLLKV LQSEFKEIGF KPNHTEVYRS DATA SEQUENCE LHELLDDGIL KQIKVKXXXX XXQEVVLYQF KDYEAAKLYK KQLKVELDRC DATA SEQUENCE KKLIEKALSD NF 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 11 F HA 0.000 nan 4.527 nan 0.000 0.279 11 F C 0.000 175.789 175.800 -0.018 0.000 0.967 11 F CA 0.000 57.992 58.000 -0.014 0.000 1.383 11 F CB 0.000 38.990 39.000 -0.017 0.000 1.145 12 L N 0.653 121.410 121.223 -0.777 0.000 2.467 12 L HA 0.481 4.820 4.340 -0.001 0.000 0.193 12 L C -0.374 176.330 176.870 -0.276 0.000 1.324 12 L CA 0.227 54.651 54.840 -0.694 0.000 2.976 12 L CB 0.029 41.531 42.059 -0.929 0.000 2.863 12 L HN 0.251 nan 8.230 nan 0.000 1.094 13 V N -0.300 119.483 119.914 -0.219 0.000 2.808 13 V HA 0.270 4.390 4.120 -0.001 0.000 0.308 13 V C -0.958 175.094 176.094 -0.070 0.000 1.099 13 V CA -0.882 61.359 62.300 -0.097 0.000 0.920 13 V CB 2.075 33.870 31.823 -0.048 0.000 1.014 13 V HN 0.347 nan 8.190 nan 0.000 0.425 14 K N 3.632 124.030 120.400 -0.003 0.000 2.412 14 K HA 0.130 4.449 4.320 -0.001 0.000 0.281 14 K C 1.043 177.662 176.600 0.031 0.000 1.027 14 K CA 0.155 56.453 56.287 0.019 0.000 0.989 14 K CB 0.677 33.210 32.500 0.055 0.000 0.935 14 K HN 0.765 nan 8.250 nan 0.000 0.475 15 Q N 3.196 122.988 119.800 -0.014 0.000 2.248 15 Q HA -0.250 4.089 4.340 -0.001 0.000 0.208 15 Q C 1.341 177.424 176.000 0.137 0.000 0.984 15 Q CA 1.642 57.435 55.803 -0.017 0.000 0.875 15 Q CB 0.248 28.983 28.738 -0.006 0.000 0.910 15 Q HN 0.457 nan 8.270 nan 0.000 0.433 16 R N -0.763 119.813 120.500 0.127 0.000 2.057 16 R HA 0.034 4.373 4.340 -0.001 0.000 0.224 16 R C 2.373 178.789 176.300 0.193 0.000 1.136 16 R CA 0.772 56.958 56.100 0.144 0.000 0.968 16 R CB -0.374 29.983 30.300 0.096 0.000 0.863 16 R HN 0.255 nan 8.270 nan 0.000 0.433 17 A N 1.242 124.182 122.820 0.200 0.000 1.915 17 A HA -0.273 4.046 4.320 -0.001 0.000 0.220 17 A C 1.976 179.715 177.584 0.257 0.000 1.198 17 A CA 1.754 53.949 52.037 0.264 0.000 0.647 17 A CB -0.884 18.228 19.000 0.186 0.000 0.825 17 A HN 0.403 nan 8.150 nan 0.000 0.456 18 F N 0.092 120.091 119.950 0.082 0.000 2.134 18 F HA -0.124 4.403 4.527 -0.001 0.000 0.299 18 F C 1.962 177.893 175.800 0.217 0.000 1.097 18 F CA 1.877 59.934 58.000 0.095 0.000 1.264 18 F CB -0.117 38.878 39.000 -0.008 0.000 1.001 18 F HN 0.164 nan 8.300 nan 0.000 0.479 19 L N -0.078 121.385 121.223 0.399 0.000 2.072 19 L HA -0.174 4.165 4.340 -0.001 0.000 0.205 19 L C 2.441 179.432 176.870 0.202 0.000 1.079 19 L CA 1.084 56.114 54.840 0.316 0.000 0.752 19 L CB -0.718 41.474 42.059 0.223 0.000 0.906 19 L HN -0.018 nan 8.230 nan 0.000 0.436 20 K N 0.162 120.665 120.400 0.172 0.000 2.059 20 K HA -0.266 4.054 4.320 -0.001 0.000 0.212 20 K C 2.091 178.803 176.600 0.186 0.000 1.050 20 K CA 1.728 58.101 56.287 0.143 0.000 0.927 20 K CB -0.569 32.035 32.500 0.173 0.000 0.714 20 K HN 0.127 nan 8.250 nan 0.000 0.447 21 L N 0.359 121.698 121.223 0.193 0.000 1.970 21 L HA -0.232 4.107 4.340 -0.001 0.000 0.212 21 L C 2.190 179.064 176.870 0.006 0.000 1.071 21 L CA 1.703 56.583 54.840 0.066 0.000 0.751 21 L CB -0.685 41.292 42.059 -0.137 0.000 0.889 21 L HN 0.117 nan 8.230 nan 0.000 0.432 22 Y N -0.655 119.611 120.300 -0.057 0.000 2.193 22 Y HA -0.332 4.218 4.550 -0.001 0.000 0.285 22 Y C 2.552 178.449 175.900 -0.005 0.000 1.166 22 Y CA 2.243 60.332 58.100 -0.017 0.000 1.181 22 Y CB -0.421 38.073 38.460 0.057 0.000 0.976 22 Y HN 0.254 nan 8.280 nan 0.000 0.520 23 M N -1.056 118.628 119.600 0.140 0.000 2.229 23 M HA -0.215 4.264 4.480 -0.001 0.000 0.264 23 M C 1.938 178.246 176.300 0.014 0.000 1.063 23 M CA 1.464 56.780 55.300 0.027 0.000 1.114 23 M CB -0.307 32.266 32.600 -0.046 0.000 1.387 23 M HN 0.266 nan 8.290 nan 0.000 0.420 24 I N -0.626 119.992 120.570 0.080 0.000 2.133 24 I HA -0.252 3.917 4.170 -0.001 0.000 0.238 24 I C 2.207 178.436 176.117 0.187 0.000 1.074 24 I CA 1.425 62.829 61.300 0.174 0.000 1.342 24 I CB -0.862 37.281 38.000 0.239 0.000 1.053 24 I HN 0.240 nan 8.210 nan 0.000 0.404 25 T N 0.992 115.605 114.554 0.099 0.000 2.778 25 T HA -0.215 4.134 4.350 -0.001 0.000 0.269 25 T C 1.779 176.518 174.700 0.065 0.000 1.050 25 T CA 1.458 63.599 62.100 0.069 0.000 1.137 25 T CB -0.231 68.613 68.868 -0.040 0.000 0.860 25 T HN 0.289 nan 8.240 nan 0.000 0.468 26 M N 0.448 120.074 119.600 0.042 0.000 2.562 26 M HA -0.006 4.474 4.480 -0.001 0.000 0.257 26 M C 2.055 178.320 176.300 -0.058 0.000 1.099 26 M CA 0.914 56.218 55.300 0.005 0.000 1.099 26 M CB -0.148 32.453 32.600 0.003 0.000 1.427 26 M HN 0.162 nan 8.290 nan 0.000 0.489 27 T N -0.225 114.273 114.554 -0.092 0.000 3.031 27 T HA 0.053 4.402 4.350 -0.001 0.000 0.254 27 T C 0.686 175.281 174.700 -0.174 0.000 1.060 27 T CA 0.317 62.235 62.100 -0.304 0.000 1.135 27 T CB 0.097 68.538 68.868 -0.712 0.000 0.896 27 T HN 0.430 nan 8.240 nan 0.000 0.472 28 E N 1.207 121.508 120.200 0.168 0.000 2.973 28 E HA 0.065 4.415 4.350 -0.001 0.000 0.279 28 E C 0.612 177.251 176.600 0.064 0.000 1.473 28 E CA -0.178 56.352 56.400 0.216 0.000 1.251 28 E CB 0.109 29.954 29.700 0.242 0.000 1.063 28 E HN 0.186 nan 8.360 nan 0.000 0.685 29 Q N -0.649 119.180 119.800 0.049 0.000 2.152 29 Q HA -0.364 3.976 4.340 -0.001 0.000 0.151 29 Q C -0.305 175.696 176.000 0.001 0.000 0.711 29 Q CA 1.705 57.522 55.803 0.025 0.000 1.423 29 Q CB -0.839 27.915 28.738 0.027 0.000 1.466 29 Q HN 0.715 nan 8.270 nan 0.000 0.901 30 E N -0.890 119.290 120.200 -0.035 0.000 2.694 30 E HA -0.258 4.091 4.350 -0.001 0.000 0.272 30 E C 0.143 176.668 176.600 -0.125 0.000 1.040 30 E CA 1.114 57.465 56.400 -0.081 0.000 0.809 30 E CB -0.690 28.993 29.700 -0.029 0.000 1.389 30 E HN 0.641 nan 8.360 nan 0.000 0.413 31 R N 0.047 120.469 120.500 -0.130 0.000 2.668 31 R HA 0.292 4.631 4.340 -0.001 0.000 0.435 31 R C -0.254 175.965 176.300 -0.136 0.000 1.059 31 R CA -0.531 55.525 56.100 -0.073 0.000 1.073 31 R CB 0.439 30.775 30.300 0.060 0.000 1.401 31 R HN 0.075 nan 8.270 nan 0.000 0.590 32 L N 2.331 123.367 121.223 -0.311 0.000 2.259 32 L HA 0.475 4.814 4.340 -0.001 0.000 0.288 32 L C -1.357 175.345 176.870 -0.278 0.000 1.051 32 L CA -0.734 53.988 54.840 -0.197 0.000 0.824 32 L CB 0.555 42.522 42.059 -0.154 0.000 1.206 32 L HN 0.217 nan 8.230 nan 0.000 0.429 33 Y N 1.509 121.886 120.300 0.128 0.000 2.512 33 Y HA 0.318 4.867 4.550 -0.001 0.000 0.348 33 Y C 1.076 177.102 175.900 0.210 0.000 0.990 33 Y CA -0.702 57.497 58.100 0.165 0.000 1.033 33 Y CB 2.146 40.655 38.460 0.083 0.000 1.259 33 Y HN 0.548 nan 8.280 nan 0.000 0.461 34 G N 1.134 110.206 108.800 0.453 0.000 2.484 34 G HA2 -0.159 3.801 3.960 -0.001 0.000 0.218 34 G HA3 -0.159 3.801 3.960 -0.001 0.000 0.218 34 G C 1.335 176.427 174.900 0.319 0.000 1.130 34 G CA 0.502 45.862 45.100 0.435 0.000 0.784 34 G HN 0.607 nan 8.290 nan 0.000 0.543 35 L N 0.417 121.787 121.223 0.246 0.000 1.924 35 L HA -0.004 4.336 4.340 -0.001 0.000 0.222 35 L C 2.118 179.075 176.870 0.144 0.000 1.081 35 L CA 2.160 57.090 54.840 0.151 0.000 0.780 35 L CB -0.212 41.893 42.059 0.077 0.000 0.891 35 L HN 0.110 nan 8.230 nan 0.000 0.434 36 K N -1.234 119.237 120.400 0.119 0.000 2.387 36 K HA 0.140 4.460 4.320 -0.001 0.000 0.203 36 K C 1.368 178.014 176.600 0.077 0.000 1.030 36 K CA 0.210 56.551 56.287 0.089 0.000 1.099 36 K CB 0.288 32.816 32.500 0.045 0.000 0.863 36 K HN 0.208 nan 8.250 nan 0.000 0.529 37 L N 1.366 122.646 121.223 0.095 0.000 2.149 37 L HA -0.294 4.046 4.340 -0.001 0.000 0.223 37 L C 1.687 178.518 176.870 -0.065 0.000 1.089 37 L CA 1.853 56.701 54.840 0.013 0.000 0.800 37 L CB -0.555 41.495 42.059 -0.015 0.000 0.897 37 L HN 0.296 nan 8.230 nan 0.000 0.443 38 L N -0.555 120.644 121.223 -0.041 0.000 2.027 38 L HA -0.193 4.146 4.340 -0.001 0.000 0.206 38 L C 2.530 179.372 176.870 -0.046 0.000 1.074 38 L CA 2.031 56.828 54.840 -0.072 0.000 0.745 38 L CB -0.805 41.269 42.059 0.025 0.000 0.898 38 L HN 0.303 nan 8.230 nan 0.000 0.433 39 K N -0.965 119.431 120.400 -0.007 0.000 2.034 39 K HA -0.213 4.107 4.320 -0.001 0.000 0.214 39 K C 1.937 178.505 176.600 -0.054 0.000 1.051 39 K CA 2.160 58.435 56.287 -0.020 0.000 0.931 39 K CB -0.531 31.969 32.500 -0.001 0.000 0.715 39 K HN 0.272 nan 8.250 nan 0.000 0.446 40 V N 1.657 121.540 119.914 -0.051 0.000 2.231 40 V HA -0.298 3.821 4.120 -0.001 0.000 0.248 40 V C 2.271 178.276 176.094 -0.148 0.000 1.054 40 V CA 1.883 64.137 62.300 -0.076 0.000 1.015 40 V CB -0.438 31.360 31.823 -0.043 0.000 0.638 40 V HN 0.315 nan 8.190 nan 0.000 0.444 41 L N -0.940 120.190 121.223 -0.154 0.000 2.083 41 L HA -0.247 4.092 4.340 -0.001 0.000 0.209 41 L C 2.656 179.396 176.870 -0.217 0.000 1.083 41 L CA 1.602 56.313 54.840 -0.216 0.000 0.752 41 L CB -0.465 41.526 42.059 -0.113 0.000 0.899 41 L HN 0.363 nan 8.230 nan 0.000 0.433 42 Q N -0.652 119.066 119.800 -0.136 0.000 2.096 42 Q HA -0.231 4.108 4.340 -0.001 0.000 0.204 42 Q C 2.446 178.379 176.000 -0.110 0.000 0.982 42 Q CA 2.140 57.879 55.803 -0.107 0.000 0.850 42 Q CB -0.160 28.532 28.738 -0.076 0.000 0.901 42 Q HN 0.356 nan 8.270 nan 0.000 0.422 43 S N -0.599 115.025 115.700 -0.128 0.000 2.453 43 S HA -0.093 4.377 4.470 -0.001 0.000 0.231 43 S C 1.588 176.083 174.600 -0.174 0.000 1.005 43 S CA 0.632 58.764 58.200 -0.113 0.000 0.949 43 S CB -0.126 63.022 63.200 -0.087 0.000 0.774 43 S HN 0.327 nan 8.310 nan 0.000 0.510 44 E N -0.290 119.703 120.200 -0.344 0.000 2.208 44 E HA -0.020 4.329 4.350 -0.001 0.000 0.193 44 E C 0.933 177.225 176.600 -0.514 0.000 0.988 44 E CA 0.954 57.023 56.400 -0.552 0.000 0.828 44 E CB -0.057 29.049 29.700 -0.990 0.000 0.763 44 E HN 0.753 nan 8.360 nan 0.000 0.478 45 F N -0.221 119.691 119.950 -0.064 0.000 2.740 45 F HA 0.168 4.694 4.527 -0.001 0.000 0.304 45 F C 1.028 176.831 175.800 0.005 0.000 1.098 45 F CA -0.660 57.342 58.000 0.004 0.000 1.258 45 F CB 0.560 39.573 39.000 0.022 0.000 1.061 45 F HN -0.374 nan 8.300 nan 0.000 0.598 46 K N 2.399 122.862 120.400 0.105 0.000 2.395 46 K HA -0.002 4.317 4.320 -0.001 0.000 0.283 46 K C 0.464 177.099 176.600 0.058 0.000 1.068 46 K CA 0.800 57.122 56.287 0.060 0.000 1.039 46 K CB 0.262 32.767 32.500 0.009 0.000 0.924 46 K HN 0.524 nan 8.250 nan 0.000 0.468 47 E N 2.324 122.568 120.200 0.074 0.000 1.846 47 E HA -0.138 4.211 4.350 -0.001 0.000 0.197 47 E C 0.417 177.066 176.600 0.081 0.000 0.749 47 E CA 0.175 56.613 56.400 0.064 0.000 1.689 47 E CB -0.674 29.061 29.700 0.058 0.000 4.286 47 E HN 0.389 nan 8.360 nan 0.000 0.672 48 I N 1.482 122.127 120.570 0.126 0.000 3.812 48 I HA 0.299 4.468 4.170 -0.001 0.000 0.320 48 I C 1.283 177.470 176.117 0.117 0.000 1.276 48 I CA 1.223 62.597 61.300 0.122 0.000 1.164 48 I CB -0.644 37.458 38.000 0.169 0.000 1.009 48 I HN 0.418 nan 8.210 nan 0.000 0.431 49 G N 2.678 111.548 108.800 0.116 0.000 2.338 49 G HA2 -0.315 3.644 3.960 -0.001 0.000 0.296 49 G HA3 -0.315 3.644 3.960 -0.001 0.000 0.296 49 G C -0.294 174.706 174.900 0.166 0.000 1.040 49 G CA 0.102 45.263 45.100 0.102 0.000 1.004 49 G HN 0.391 nan 8.290 nan 0.000 0.509 50 F N 0.401 120.354 119.950 0.005 0.000 2.496 50 F HA 0.672 5.198 4.527 -0.001 0.000 0.341 50 F C -0.190 175.620 175.800 0.016 0.000 1.134 50 F CA -2.415 55.553 58.000 -0.053 0.000 0.968 50 F CB 1.599 40.481 39.000 -0.196 0.000 1.205 50 F HN 0.019 nan 8.300 nan 0.000 0.436 51 K N 8.564 128.817 120.400 -0.246 0.000 2.478 51 K HA 0.440 4.760 4.320 -0.001 0.000 0.236 51 K C -2.686 173.667 176.600 -0.412 0.000 1.021 51 K CA -2.056 54.049 56.287 -0.304 0.000 1.010 51 K CB 0.747 33.187 32.500 -0.101 0.000 1.331 51 K HN 0.314 nan 8.250 nan 0.000 0.470 52 P HA 0.039 nan 4.420 nan 0.000 0.276 52 P C -1.062 176.138 177.300 -0.167 0.000 1.235 52 P CA -0.337 62.502 63.100 -0.434 0.000 0.772 52 P CB 0.570 31.983 31.700 -0.478 0.000 0.871 53 N N 0.847 119.514 118.700 -0.056 0.000 2.381 53 N HA -0.028 4.711 4.740 -0.001 0.000 0.254 53 N C 1.348 176.894 175.510 0.060 0.000 1.264 53 N CA -0.226 52.835 53.050 0.020 0.000 0.942 53 N CB 0.012 38.531 38.487 0.053 0.000 1.190 53 N HN 0.452 nan 8.380 nan 0.000 0.495 54 H N -0.424 118.670 119.070 0.039 0.000 2.265 54 H HA -0.194 4.361 4.556 -0.001 0.000 0.293 54 H C 1.089 176.505 175.328 0.146 0.000 1.089 54 H CA 3.170 59.293 56.048 0.126 0.000 1.244 54 H CB -0.514 29.337 29.762 0.148 0.000 1.355 54 H HN 0.690 nan 8.280 nan 0.000 0.485 55 T N 1.096 115.838 114.554 0.314 0.000 2.536 55 T HA -0.252 4.097 4.350 -0.001 0.000 0.263 55 T C 1.815 176.567 174.700 0.088 0.000 1.115 55 T CA 1.732 63.962 62.100 0.216 0.000 1.180 55 T CB -0.401 68.565 68.868 0.164 0.000 0.864 55 T HN 0.408 nan 8.240 nan 0.000 0.419 56 E N 0.609 120.842 120.200 0.055 0.000 2.086 56 E HA -0.124 4.225 4.350 -0.001 0.000 0.200 56 E C 2.473 179.044 176.600 -0.049 0.000 1.012 56 E CA 0.852 57.267 56.400 0.024 0.000 0.812 56 E CB -0.971 28.756 29.700 0.045 0.000 0.743 56 E HN 0.383 nan 8.360 nan 0.000 0.453 57 V N 0.363 120.191 119.914 -0.143 0.000 2.223 57 V HA -0.274 3.845 4.120 -0.001 0.000 0.244 57 V C 2.209 178.019 176.094 -0.473 0.000 1.045 57 V CA 2.054 64.154 62.300 -0.333 0.000 1.000 57 V CB -0.881 30.645 31.823 -0.496 0.000 0.635 57 V HN 0.233 nan 8.190 nan 0.000 0.445 58 Y N 0.201 120.310 120.300 -0.318 0.000 2.274 58 Y HA -0.164 4.386 4.550 -0.001 0.000 0.290 58 Y C 2.737 178.362 175.900 -0.459 0.000 1.145 58 Y CA 1.383 59.184 58.100 -0.498 0.000 1.203 58 Y CB -0.331 37.813 38.460 -0.526 0.000 0.984 58 Y HN 0.095 nan 8.280 nan 0.000 0.533 59 R N -0.384 120.085 120.500 -0.053 0.000 2.094 59 R HA -0.194 4.146 4.340 -0.001 0.000 0.239 59 R C 2.433 178.721 176.300 -0.021 0.000 1.137 59 R CA 1.778 57.895 56.100 0.029 0.000 0.943 59 R CB -0.808 29.527 30.300 0.058 0.000 0.850 59 R HN 0.223 nan 8.270 nan 0.000 0.433 60 S N 1.243 116.902 115.700 -0.069 0.000 2.359 60 S HA -0.163 4.307 4.470 -0.001 0.000 0.223 60 S C 1.889 176.422 174.600 -0.112 0.000 1.039 60 S CA 1.374 59.535 58.200 -0.064 0.000 1.042 60 S CB -0.294 62.871 63.200 -0.059 0.000 0.915 60 S HN 0.218 nan 8.310 nan 0.000 0.439 61 L N 1.203 122.291 121.223 -0.225 0.000 2.056 61 L HA -0.091 4.249 4.340 -0.001 0.000 0.207 61 L C 1.932 178.738 176.870 -0.107 0.000 1.078 61 L CA 1.949 56.624 54.840 -0.275 0.000 0.749 61 L CB -0.696 41.106 42.059 -0.428 0.000 0.901 61 L HN 0.405 nan 8.230 nan 0.000 0.433 62 H N -0.959 118.116 119.070 0.007 0.000 2.389 62 H HA -0.110 4.446 4.556 -0.001 0.000 0.299 62 H C 2.028 177.368 175.328 0.020 0.000 1.081 62 H CA 1.241 57.317 56.048 0.047 0.000 1.345 62 H CB 0.159 29.966 29.762 0.077 0.000 1.393 62 H HN 0.493 nan 8.280 nan 0.000 0.520 63 E N 0.768 121.031 120.200 0.107 0.000 2.110 63 E HA -0.142 4.208 4.350 -0.001 0.000 0.193 63 E C 2.054 178.651 176.600 -0.004 0.000 0.988 63 E CA 0.552 56.978 56.400 0.044 0.000 0.804 63 E CB 0.023 29.733 29.700 0.018 0.000 0.745 63 E HN 0.430 nan 8.360 nan 0.000 0.458 64 L N 0.610 121.811 121.223 -0.037 0.000 2.187 64 L HA -0.230 4.109 4.340 -0.001 0.000 0.213 64 L C 2.232 179.105 176.870 0.005 0.000 1.100 64 L CA 0.842 55.645 54.840 -0.061 0.000 0.765 64 L CB -0.264 41.739 42.059 -0.092 0.000 0.904 64 L HN 0.199 nan 8.230 nan 0.000 0.437 65 L N -1.090 120.169 121.223 0.059 0.000 2.049 65 L HA -0.135 4.205 4.340 -0.001 0.000 0.203 65 L C 2.089 178.997 176.870 0.063 0.000 1.074 65 L CA 0.793 55.692 54.840 0.098 0.000 0.749 65 L CB -0.577 41.580 42.059 0.164 0.000 0.907 65 L HN 0.148 nan 8.230 nan 0.000 0.439 66 D N 0.179 120.613 120.400 0.056 0.000 2.271 66 D HA -0.181 4.458 4.640 -0.001 0.000 0.207 66 D C 1.257 177.569 176.300 0.019 0.000 0.983 66 D CA 1.163 55.185 54.000 0.037 0.000 0.878 66 D CB -0.180 40.643 40.800 0.039 0.000 0.920 66 D HN 0.301 nan 8.370 nan 0.000 0.479 67 D N -1.461 118.942 120.400 0.004 0.000 2.349 67 D HA 0.182 4.821 4.640 -0.001 0.000 0.214 67 D C 1.654 177.953 176.300 -0.003 0.000 1.063 67 D CA 0.670 54.661 54.000 -0.015 0.000 0.847 67 D CB 0.566 41.328 40.800 -0.063 0.000 0.933 67 D HN 0.223 nan 8.370 nan 0.000 0.513 68 G N 0.829 109.641 108.800 0.019 0.000 2.179 68 G HA2 -0.354 3.605 3.960 -0.001 0.000 0.260 68 G HA3 -0.354 3.605 3.960 -0.001 0.000 0.260 68 G C 1.207 176.140 174.900 0.055 0.000 0.977 68 G CA 0.493 45.615 45.100 0.036 0.000 0.641 68 G HN 0.405 nan 8.290 nan 0.000 0.533 69 I N 0.211 120.805 120.570 0.041 0.000 2.163 69 I HA 0.121 4.290 4.170 -0.001 0.000 0.240 69 I C 1.589 177.804 176.117 0.163 0.000 1.081 69 I CA 1.053 62.404 61.300 0.085 0.000 1.353 69 I CB -0.146 37.862 38.000 0.013 0.000 1.054 69 I HN 0.139 nan 8.210 nan 0.000 0.407 70 L N 0.887 122.176 121.223 0.110 0.000 2.344 70 L HA 0.385 4.725 4.340 -0.001 0.000 0.272 70 L C -0.297 176.658 176.870 0.142 0.000 1.035 70 L CA -0.700 54.216 54.840 0.125 0.000 0.807 70 L CB 1.456 43.578 42.059 0.105 0.000 1.237 70 L HN 0.108 nan 8.230 nan 0.000 0.442 71 K N 1.034 121.513 120.400 0.132 0.000 2.350 71 K HA 0.575 4.894 4.320 -0.001 0.000 0.241 71 K C -1.332 175.279 176.600 0.020 0.000 0.994 71 K CA -1.004 55.334 56.287 0.086 0.000 0.839 71 K CB 1.960 34.489 32.500 0.048 0.000 1.244 71 K HN 0.580 nan 8.250 nan 0.000 0.443 72 Q N 1.556 121.306 119.800 -0.084 0.000 2.266 72 Q HA 0.504 4.843 4.340 -0.001 0.000 0.261 72 Q C -0.873 175.003 176.000 -0.207 0.000 0.985 72 Q CA -1.060 54.547 55.803 -0.326 0.000 0.873 72 Q CB 1.453 29.907 28.738 -0.474 0.000 1.306 72 Q HN 0.469 nan 8.270 nan 0.000 0.447 73 I N 2.172 122.597 120.570 -0.241 0.000 2.499 73 I HA 0.325 4.495 4.170 -0.001 0.000 0.288 73 I C -0.604 175.448 176.117 -0.108 0.000 1.048 73 I CA -0.932 60.290 61.300 -0.130 0.000 1.062 73 I CB 1.866 39.807 38.000 -0.098 0.000 1.238 73 I HN 0.658 nan 8.210 nan 0.000 0.426 74 K N 4.832 125.193 120.400 -0.065 0.000 2.297 74 K HA 0.562 4.881 4.320 -0.001 0.000 0.286 74 K C -0.534 176.058 176.600 -0.014 0.000 1.053 74 K CA -0.399 55.866 56.287 -0.036 0.000 0.940 74 K CB 2.180 34.663 32.500 -0.028 0.000 1.019 74 K HN 0.374 nan 8.250 nan 0.000 0.475 75 V N 2.962 122.879 119.914 0.004 0.000 2.971 75 V HA 0.306 4.425 4.120 -0.001 0.000 0.309 75 V C -0.863 175.239 176.094 0.013 0.000 1.130 75 V CA -0.947 61.363 62.300 0.018 0.000 0.964 75 V CB 2.386 34.238 31.823 0.048 0.000 1.029 75 V HN 0.700 nan 8.190 nan 0.000 0.427 84 E N 2.622 122.816 120.200 -0.009 0.000 2.829 84 E HA 0.140 4.489 4.350 -0.001 0.000 0.264 84 E C -0.870 175.730 176.600 -0.000 0.000 0.922 84 E CA 0.427 56.824 56.400 -0.005 0.000 0.960 84 E CB 0.514 30.211 29.700 -0.004 0.000 0.918 84 E HN 0.052 nan 8.360 nan 0.000 0.497 85 V N 4.433 124.351 119.914 0.007 0.000 3.078 85 V HA 0.347 4.467 4.120 -0.001 0.000 0.311 85 V C -0.955 175.165 176.094 0.044 0.000 1.138 85 V CA -0.807 61.509 62.300 0.027 0.000 1.007 85 V CB 2.493 34.323 31.823 0.012 0.000 1.045 85 V HN 0.448 nan 8.190 nan 0.000 0.432 86 V N 5.687 125.639 119.914 0.064 0.000 2.364 86 V HA 0.396 4.515 4.120 -0.001 0.000 0.272 86 V C -0.082 176.021 176.094 0.016 0.000 1.036 86 V CA -0.366 61.926 62.300 -0.014 0.000 0.880 86 V CB 1.126 32.912 31.823 -0.062 0.000 0.991 86 V HN 0.648 nan 8.190 nan 0.000 0.460 87 L N 6.290 127.467 121.223 -0.076 0.000 2.360 87 L HA 0.583 4.923 4.340 -0.001 0.000 0.271 87 L C -0.915 175.725 176.870 -0.384 0.000 1.057 87 L CA -0.229 54.534 54.840 -0.128 0.000 0.803 87 L CB 1.220 43.233 42.059 -0.076 0.000 1.207 87 L HN 0.514 nan 8.230 nan 0.000 0.445 88 Y N 2.414 122.598 120.300 -0.194 0.000 2.377 88 Y HA 0.640 5.190 4.550 -0.001 0.000 0.339 88 Y C 0.038 175.785 175.900 -0.255 0.000 1.011 88 Y CA -0.336 57.655 58.100 -0.182 0.000 1.093 88 Y CB 1.714 40.072 38.460 -0.171 0.000 1.201 88 Y HN 0.552 nan 8.280 nan 0.000 0.455 89 Q N 1.583 121.339 119.800 -0.074 0.000 2.495 89 Q HA 0.439 4.779 4.340 -0.001 0.000 0.287 89 Q C -1.515 174.405 176.000 -0.134 0.000 1.078 89 Q CA -1.170 54.529 55.803 -0.173 0.000 0.793 89 Q CB 2.554 31.247 28.738 -0.075 0.000 1.459 89 Q HN 0.576 nan 8.270 nan 0.000 0.422 90 F N 1.391 121.386 119.950 0.074 0.000 2.538 90 F HA 0.079 4.606 4.527 -0.001 0.000 0.371 90 F C 1.477 177.325 175.800 0.081 0.000 1.087 90 F CA 0.463 58.526 58.000 0.105 0.000 1.250 90 F CB 0.620 39.718 39.000 0.163 0.000 1.110 90 F HN 0.424 nan 8.300 nan 0.000 0.570 91 K N 0.925 121.496 120.400 0.284 0.000 2.335 91 K HA -0.001 4.318 4.320 -0.001 0.000 0.195 91 K C -0.295 176.397 176.600 0.154 0.000 1.058 91 K CA 0.481 56.870 56.287 0.169 0.000 0.988 91 K CB 0.446 33.017 32.500 0.118 0.000 0.880 91 K HN 0.609 nan 8.250 nan 0.000 0.513 92 D N -0.305 120.203 120.400 0.180 0.000 2.472 92 D HA 0.000 4.640 4.640 -0.001 0.000 0.248 92 D C -0.051 176.307 176.300 0.097 0.000 1.271 92 D CA -0.484 53.584 54.000 0.114 0.000 0.888 92 D CB -0.141 40.698 40.800 0.065 0.000 1.337 92 D HN 0.071 nan 8.370 nan 0.000 0.526 93 Y N 2.517 122.785 120.300 -0.054 0.000 2.151 93 Y HA -0.227 4.323 4.550 -0.001 0.000 0.284 93 Y C 1.816 177.601 175.900 -0.192 0.000 1.166 93 Y CA 1.629 59.566 58.100 -0.272 0.000 1.163 93 Y CB 0.462 38.706 38.460 -0.361 0.000 0.974 93 Y HN 0.285 nan 8.280 nan 0.000 0.511 94 E N 0.282 120.400 120.200 -0.137 0.000 2.097 94 E HA -0.280 4.069 4.350 -0.001 0.000 0.196 94 E C 2.339 178.830 176.600 -0.183 0.000 1.000 94 E CA 1.250 57.549 56.400 -0.168 0.000 0.804 94 E CB -0.621 29.047 29.700 -0.053 0.000 0.740 94 E HN 0.617 nan 8.360 nan 0.000 0.454 95 A N 1.080 123.832 122.820 -0.114 0.000 1.930 95 A HA -0.040 4.279 4.320 -0.001 0.000 0.217 95 A C 2.396 179.925 177.584 -0.091 0.000 1.175 95 A CA 1.899 53.893 52.037 -0.071 0.000 0.627 95 A CB -0.462 18.521 19.000 -0.028 0.000 0.815 95 A HN 0.272 nan 8.150 nan 0.000 0.443 96 A N -0.103 122.609 122.820 -0.180 0.000 1.877 96 A HA -0.171 4.148 4.320 -0.001 0.000 0.216 96 A C 2.124 179.540 177.584 -0.280 0.000 1.186 96 A CA 1.993 53.920 52.037 -0.182 0.000 0.620 96 A CB -0.503 18.350 19.000 -0.247 0.000 0.822 96 A HN 0.513 nan 8.150 nan 0.000 0.443 97 K N -0.934 119.115 120.400 -0.584 0.000 2.063 97 K HA -0.163 4.156 4.320 -0.001 0.000 0.208 97 K C 1.898 178.372 176.600 -0.209 0.000 1.048 97 K CA 1.500 57.506 56.287 -0.468 0.000 0.928 97 K CB -0.246 31.926 32.500 -0.547 0.000 0.713 97 K HN 0.351 nan 8.250 nan 0.000 0.442 98 L N 0.496 121.632 121.223 -0.146 0.000 2.056 98 L HA -0.170 4.170 4.340 -0.001 0.000 0.207 98 L C 1.950 178.812 176.870 -0.014 0.000 1.078 98 L CA 1.765 56.566 54.840 -0.064 0.000 0.749 98 L CB -1.124 40.914 42.059 -0.035 0.000 0.901 98 L HN 0.244 nan 8.230 nan 0.000 0.433 99 Y N 0.648 120.883 120.300 -0.108 0.000 2.145 99 Y HA -0.250 4.300 4.550 -0.001 0.000 0.286 99 Y C 2.619 178.472 175.900 -0.078 0.000 1.145 99 Y CA 2.136 60.191 58.100 -0.074 0.000 1.148 99 Y CB -0.139 38.289 38.460 -0.053 0.000 0.981 99 Y HN 0.174 nan 8.280 nan 0.000 0.507 100 K N -0.164 120.205 120.400 -0.051 0.000 2.089 100 K HA -0.282 4.037 4.320 -0.001 0.000 0.210 100 K C 2.072 178.575 176.600 -0.161 0.000 1.048 100 K CA 2.050 58.262 56.287 -0.124 0.000 0.926 100 K CB -0.165 32.281 32.500 -0.091 0.000 0.714 100 K HN 0.081 nan 8.250 nan 0.000 0.448 101 K N 0.907 121.226 120.400 -0.135 0.000 2.097 101 K HA -0.116 4.203 4.320 -0.001 0.000 0.205 101 K C 2.013 178.528 176.600 -0.141 0.000 1.050 101 K CA 1.391 57.606 56.287 -0.120 0.000 0.938 101 K CB 0.021 32.468 32.500 -0.090 0.000 0.718 101 K HN 0.174 nan 8.250 nan 0.000 0.442 102 Q N -0.522 119.169 119.800 -0.181 0.000 2.119 102 Q HA -0.025 4.314 4.340 -0.001 0.000 0.201 102 Q C 1.582 177.441 176.000 -0.235 0.000 0.972 102 Q CA 0.818 56.507 55.803 -0.190 0.000 0.847 102 Q CB 0.042 28.660 28.738 -0.199 0.000 0.903 102 Q HN 0.165 nan 8.270 nan 0.000 0.433 103 L N 0.675 121.692 121.223 -0.345 0.000 2.291 103 L HA -0.105 4.235 4.340 -0.001 0.000 0.214 103 L C 2.190 178.946 176.870 -0.190 0.000 1.120 103 L CA 1.148 55.806 54.840 -0.302 0.000 0.799 103 L CB -0.642 41.176 42.059 -0.402 0.000 0.925 103 L HN 0.203 nan 8.230 nan 0.000 0.446 104 K N 0.505 120.805 120.400 -0.166 0.000 1.984 104 K HA -0.104 4.215 4.320 -0.001 0.000 0.209 104 K C 2.108 178.652 176.600 -0.093 0.000 1.046 104 K CA 1.062 57.279 56.287 -0.118 0.000 0.934 104 K CB -0.440 31.999 32.500 -0.102 0.000 0.717 104 K HN 0.060 nan 8.250 nan 0.000 0.438 105 V N 2.055 121.914 119.914 -0.091 0.000 2.324 105 V HA -0.225 3.894 4.120 -0.001 0.000 0.250 105 V C 2.564 178.617 176.094 -0.069 0.000 1.060 105 V CA 1.818 64.075 62.300 -0.071 0.000 1.042 105 V CB -0.314 31.470 31.823 -0.066 0.000 0.650 105 V HN 0.364 nan 8.190 nan 0.000 0.450 106 E N -0.145 120.004 120.200 -0.085 0.000 2.028 106 E HA -0.147 4.203 4.350 -0.001 0.000 0.191 106 E C 2.248 178.810 176.600 -0.064 0.000 0.988 106 E CA 1.242 57.597 56.400 -0.076 0.000 0.799 106 E CB -0.313 29.333 29.700 -0.090 0.000 0.755 106 E HN 0.519 nan 8.360 nan 0.000 0.447 107 L N 1.211 122.396 121.223 -0.062 0.000 2.079 107 L HA -0.229 4.110 4.340 -0.001 0.000 0.210 107 L C 2.121 178.967 176.870 -0.040 0.000 1.081 107 L CA 1.143 55.960 54.840 -0.038 0.000 0.752 107 L CB -0.349 41.688 42.059 -0.037 0.000 0.896 107 L HN 0.047 nan 8.230 nan 0.000 0.433 108 D N -0.459 119.914 120.400 -0.046 0.000 2.117 108 D HA -0.167 4.472 4.640 -0.001 0.000 0.198 108 D C 2.262 178.540 176.300 -0.036 0.000 0.982 108 D CA 0.961 54.938 54.000 -0.038 0.000 0.828 108 D CB -0.067 40.710 40.800 -0.038 0.000 0.967 108 D HN 0.179 nan 8.370 nan 0.000 0.464 109 R N 0.140 120.615 120.500 -0.042 0.000 2.073 109 R HA -0.103 4.236 4.340 -0.001 0.000 0.234 109 R C 2.403 178.671 176.300 -0.053 0.000 1.134 109 R CA 1.188 57.264 56.100 -0.040 0.000 0.952 109 R CB -0.386 29.889 30.300 -0.041 0.000 0.850 109 R HN 0.180 nan 8.270 nan 0.000 0.433 110 C N 0.657 119.913 119.300 -0.072 0.000 2.413 110 C HA -0.125 4.334 4.460 -0.001 0.000 0.276 110 C C 2.648 177.593 174.990 -0.075 0.000 1.236 110 C CA 0.949 59.905 59.018 -0.103 0.000 1.735 110 C CB -0.742 26.926 27.740 -0.119 0.000 2.031 110 C HN 0.542 nan 8.230 nan 0.000 0.474 111 K N 0.996 121.367 120.400 -0.049 0.000 2.020 111 K HA -0.254 4.065 4.320 -0.001 0.000 0.212 111 K C 2.143 178.729 176.600 -0.024 0.000 1.050 111 K CA 1.899 58.167 56.287 -0.032 0.000 0.929 111 K CB -0.310 32.178 32.500 -0.020 0.000 0.714 111 K HN 0.373 nan 8.250 nan 0.000 0.443 112 K N 0.429 120.816 120.400 -0.021 0.000 2.074 112 K HA -0.180 4.139 4.320 -0.001 0.000 0.209 112 K C 2.165 178.762 176.600 -0.006 0.000 1.048 112 K CA 1.415 57.695 56.287 -0.011 0.000 0.926 112 K CB -0.178 32.315 32.500 -0.011 0.000 0.713 112 K HN 0.136 nan 8.250 nan 0.000 0.444 113 L N 0.933 122.146 121.223 -0.016 0.000 2.056 113 L HA -0.062 4.278 4.340 -0.001 0.000 0.207 113 L C 1.776 178.649 176.870 0.006 0.000 1.078 113 L CA 1.506 56.344 54.840 -0.004 0.000 0.749 113 L CB -0.198 41.848 42.059 -0.022 0.000 0.901 113 L HN 0.206 nan 8.230 nan 0.000 0.433 114 I N -0.513 120.047 120.570 -0.018 0.000 2.286 114 I HA -0.272 3.897 4.170 -0.001 0.000 0.248 114 I C 2.316 178.445 176.117 0.020 0.000 1.115 114 I CA 1.286 62.583 61.300 -0.004 0.000 1.392 114 I CB -0.275 37.704 38.000 -0.035 0.000 1.065 114 I HN 0.370 nan 8.210 nan 0.000 0.418 115 E N 0.705 120.913 120.200 0.014 0.000 2.047 115 E HA -0.242 4.107 4.350 -0.001 0.000 0.191 115 E C 2.159 178.784 176.600 0.043 0.000 0.987 115 E CA 0.983 57.397 56.400 0.024 0.000 0.799 115 E CB -0.031 29.677 29.700 0.014 0.000 0.752 115 E HN 0.298 nan 8.360 nan 0.000 0.449 116 K N 0.838 121.261 120.400 0.038 0.000 1.987 116 K HA -0.249 4.070 4.320 -0.001 0.000 0.216 116 K C 2.228 178.867 176.600 0.065 0.000 1.051 116 K CA 1.482 57.795 56.287 0.043 0.000 0.942 116 K CB -0.278 32.244 32.500 0.036 0.000 0.722 116 K HN 0.103 nan 8.250 nan 0.000 0.444 117 A N 1.436 124.302 122.820 0.076 0.000 1.915 117 A HA -0.238 4.081 4.320 -0.001 0.000 0.220 117 A C 2.263 179.954 177.584 0.177 0.000 1.198 117 A CA 2.020 54.123 52.037 0.109 0.000 0.647 117 A CB -0.903 18.169 19.000 0.120 0.000 0.825 117 A HN 0.402 nan 8.150 nan 0.000 0.456 118 L N -0.642 120.681 121.223 0.166 0.000 2.017 118 L HA -0.188 4.152 4.340 -0.001 0.000 0.208 118 L C 3.046 180.071 176.870 0.258 0.000 1.073 118 L CA 1.778 56.755 54.840 0.228 0.000 0.745 118 L CB -0.405 41.702 42.059 0.080 0.000 0.894 118 L HN 0.589 nan 8.230 nan 0.000 0.432 119 S N -0.568 115.214 115.700 0.138 0.000 2.368 119 S HA -0.203 4.267 4.470 -0.001 0.000 0.224 119 S C 1.673 176.325 174.600 0.087 0.000 1.029 119 S CA 1.614 59.877 58.200 0.105 0.000 0.988 119 S CB -0.271 62.966 63.200 0.060 0.000 0.838 119 S HN 0.390 nan 8.310 nan 0.000 0.462 120 D N 1.313 121.749 120.400 0.061 0.000 2.178 120 D HA 0.006 4.645 4.640 -0.001 0.000 0.202 120 D C 1.257 177.523 176.300 -0.055 0.000 0.974 120 D CA 1.043 55.047 54.000 0.007 0.000 0.841 120 D CB -0.564 40.236 40.800 -0.000 0.000 0.953 120 D HN 0.577 nan 8.370 nan 0.000 0.478 121 N N -1.475 117.165 118.700 -0.101 0.000 2.236 121 N HA 0.174 4.913 4.740 -0.001 0.000 0.196 121 N C -0.421 174.607 175.510 -0.804 0.000 1.114 121 N CA 0.022 52.795 53.050 -0.462 0.000 0.859 121 N CB 0.612 38.708 38.487 -0.652 0.000 0.982 121 N HN 0.020 nan 8.380 nan 0.000 0.493 122 F N 0.000 119.952 119.950 0.004 0.000 2.286 122 F HA 0.000 4.526 4.527 -0.001 0.000 0.279 122 F CA 0.000 58.002 58.000 0.003 0.000 1.383 122 F CB 0.000 39.002 39.000 0.004 0.000 1.145 122 F HN 0.000 nan 8.300 nan 0.000 0.574