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 3oon_1_A DATA FIRST_RESID -1 DATA SEQUENCE NAAIEVEKNN KGINLSFDIE FYPNSFQILQ KEYKKIDLIA KLLEKFKKNN DATA SEQUENCE ILIEGHTEQF GLEEEXHELS EKRARAIGNY LIKXKVKDKD QILFKGWGSQ DATA SEQUENCE KXXXXXXXXX XAKNRRVEIT ILN 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 -1 N HA 0.000 nan 4.740 nan 0.000 0.220 -1 N C 0.000 175.512 175.510 0.003 0.000 1.280 -1 N CA 0.000 53.051 53.050 0.003 0.000 0.885 -1 N CB 0.000 38.482 38.487 -0.008 0.000 1.341 0 A N 1.079 123.896 122.820 -0.005 0.000 2.119 0 A HA 0.525 4.845 4.320 -0.000 0.000 0.216 0 A C 1.049 178.628 177.584 -0.007 0.000 1.152 0 A CA 0.974 53.004 52.037 -0.013 0.000 0.708 0 A CB -0.181 18.809 19.000 -0.017 0.000 0.805 0 A HN 0.352 nan 8.150 nan 0.000 0.460 1 A N 0.337 123.162 122.820 0.007 0.000 2.340 1 A HA 0.552 4.872 4.320 -0.000 0.000 0.268 1 A C -0.015 177.592 177.584 0.038 0.000 1.100 1 A CA -0.349 51.696 52.037 0.013 0.000 0.803 1 A CB 0.112 19.121 19.000 0.015 0.000 1.043 1 A HN 0.232 nan 8.150 nan 0.000 0.488 2 I N 1.624 122.211 120.570 0.028 0.000 2.331 2 I HA 0.236 4.405 4.170 -0.000 0.000 0.292 2 I C 0.297 176.457 176.117 0.071 0.000 0.998 2 I CA -0.072 61.269 61.300 0.068 0.000 1.267 2 I CB 0.706 38.704 38.000 -0.003 0.000 1.386 2 I HN 0.690 nan 8.210 nan 0.000 0.476 3 E N 5.114 125.372 120.200 0.098 0.000 2.167 3 E HA 0.417 4.767 4.350 -0.000 0.000 0.284 3 E C -0.940 175.695 176.600 0.059 0.000 1.016 3 E CA -0.471 55.965 56.400 0.060 0.000 0.817 3 E CB 2.037 31.765 29.700 0.046 0.000 1.080 3 E HN 0.289 nan 8.360 nan 0.000 0.397 4 V N 3.546 123.482 119.914 0.037 0.000 2.417 4 V HA 0.357 4.476 4.120 -0.000 0.000 0.291 4 V C -0.145 175.957 176.094 0.015 0.000 1.024 4 V CA -0.515 61.800 62.300 0.026 0.000 0.861 4 V CB 1.502 33.337 31.823 0.020 0.000 0.985 4 V HN 0.699 nan 8.190 nan 0.000 0.436 5 E N 3.339 123.543 120.200 0.007 0.000 2.343 5 E HA 0.455 4.805 4.350 -0.000 0.000 0.278 5 E C -1.196 175.401 176.600 -0.005 0.000 0.910 5 E CA -0.881 55.521 56.400 0.002 0.000 0.757 5 E CB 2.339 32.040 29.700 0.002 0.000 1.218 5 E HN 0.627 nan 8.360 nan 0.000 0.435 6 K N 2.228 122.626 120.400 -0.003 0.000 2.174 6 K HA 0.264 4.584 4.320 -0.000 0.000 0.275 6 K C -0.452 176.145 176.600 -0.003 0.000 1.015 6 K CA -0.219 56.064 56.287 -0.006 0.000 0.933 6 K CB 0.540 33.041 32.500 0.002 0.000 1.025 6 K HN 0.547 nan 8.250 nan 0.000 0.463 7 N N 0.479 119.177 118.700 -0.004 0.000 3.229 7 N HA 0.114 4.854 4.740 -0.000 0.000 0.315 7 N C -0.129 175.383 175.510 0.003 0.000 1.520 7 N CA -0.730 52.320 53.050 -0.000 0.000 0.769 7 N CB -0.015 38.473 38.487 0.000 0.000 1.766 7 N HN 0.583 nan 8.380 nan 0.000 0.618 8 N N -0.579 118.125 118.700 0.006 0.000 2.364 8 N HA -0.120 4.620 4.740 -0.000 0.000 0.183 8 N C 0.615 176.131 175.510 0.010 0.000 1.022 8 N CA 1.112 54.167 53.050 0.009 0.000 0.883 8 N CB -0.054 38.440 38.487 0.011 0.000 0.965 8 N HN 0.552 nan 8.380 nan 0.000 0.438 9 K N -0.869 119.537 120.400 0.010 0.000 2.262 9 K HA 0.278 4.598 4.320 -0.000 0.000 0.200 9 K C 0.868 177.467 176.600 -0.001 0.000 1.049 9 K CA 0.541 56.834 56.287 0.010 0.000 0.979 9 K CB 0.345 32.856 32.500 0.018 0.000 0.773 9 K HN 0.354 nan 8.250 nan 0.000 0.474 10 G N 0.792 109.586 108.800 -0.009 0.000 2.347 10 G HA2 0.055 4.015 3.960 -0.000 0.000 0.224 10 G HA3 0.055 4.015 3.960 -0.000 0.000 0.224 10 G C -1.606 173.266 174.900 -0.046 0.000 1.318 10 G CA -1.049 44.033 45.100 -0.029 0.000 1.016 10 G HN -0.001 nan 8.290 nan 0.000 0.469 11 I N 1.917 122.429 120.570 -0.097 0.000 2.307 11 I HA 0.300 4.470 4.170 -0.000 0.000 0.289 11 I C -0.059 176.009 176.117 -0.083 0.000 1.021 11 I CA -0.512 60.722 61.300 -0.110 0.000 1.224 11 I CB 1.390 39.257 38.000 -0.222 0.000 1.376 11 I HN 0.429 nan 8.210 nan 0.000 0.470 12 N N 7.242 125.921 118.700 -0.034 0.000 2.444 12 N HA 0.390 5.130 4.740 -0.000 0.000 0.271 12 N C -1.146 174.379 175.510 0.025 0.000 1.069 12 N CA -0.296 52.754 53.050 -0.000 0.000 0.965 12 N CB 0.738 39.228 38.487 0.006 0.000 1.092 12 N HN 0.466 nan 8.380 nan 0.000 0.476 13 L N 2.853 124.121 121.223 0.075 0.000 2.294 13 L HA 0.409 4.749 4.340 -0.000 0.000 0.283 13 L C -0.185 176.837 176.870 0.254 0.000 1.015 13 L CA -0.825 54.115 54.840 0.166 0.000 0.831 13 L CB 1.050 43.224 42.059 0.192 0.000 1.217 13 L HN 0.559 nan 8.230 nan 0.000 0.420 14 S N 3.113 118.928 115.700 0.192 0.000 2.472 14 S HA 0.889 5.359 4.470 -0.000 0.000 0.303 14 S C -0.647 174.067 174.600 0.190 0.000 1.099 14 S CA -0.546 57.696 58.200 0.070 0.000 1.077 14 S CB 1.545 64.734 63.200 -0.017 0.000 1.031 14 S HN 0.490 nan 8.310 nan 0.000 0.487 15 F N -0.950 119.005 119.950 0.010 0.000 2.831 15 F HA 0.767 5.294 4.527 -0.001 0.000 0.318 15 F C -1.513 174.289 175.800 0.003 0.000 1.174 15 F CA -1.168 56.831 58.000 -0.001 0.000 0.918 15 F CB 0.380 39.378 39.000 -0.003 0.000 1.364 15 F HN 0.351 nan 8.300 nan 0.000 0.475 16 D N 1.153 121.658 120.400 0.175 0.000 2.269 16 D HA 0.661 5.300 4.640 -0.000 0.000 0.244 16 D C -0.845 175.541 176.300 0.143 0.000 0.992 16 D CA -0.082 53.959 54.000 0.067 0.000 0.894 16 D CB 2.242 43.059 40.800 0.029 0.000 1.248 16 D HN 0.469 nan 8.370 nan 0.000 0.468 17 I N 1.154 121.741 120.570 0.028 0.000 2.534 17 I HA 0.124 4.294 4.170 -0.000 0.000 0.288 17 I C -0.024 175.910 176.117 -0.305 0.000 1.077 17 I CA -0.563 60.637 61.300 -0.167 0.000 1.051 17 I CB 1.898 39.722 38.000 -0.292 0.000 1.234 17 I HN 0.205 nan 8.210 nan 0.000 0.425 18 E N 5.450 125.441 120.200 -0.347 0.000 2.299 18 E HA 0.290 4.640 4.350 -0.000 0.000 0.272 18 E C -1.260 175.024 176.600 -0.525 0.000 1.043 18 E CA 0.113 56.323 56.400 -0.317 0.000 0.895 18 E CB 0.700 30.229 29.700 -0.285 0.000 1.011 18 E HN 0.198 nan 8.360 nan 0.000 0.432 19 F N 1.845 121.696 119.950 -0.165 0.000 2.458 19 F HA 0.270 4.797 4.527 -0.000 0.000 0.330 19 F C 0.172 175.867 175.800 -0.175 0.000 1.082 19 F CA -0.918 56.991 58.000 -0.152 0.000 0.995 19 F CB 0.687 39.666 39.000 -0.035 0.000 1.170 19 F HN 0.370 nan 8.300 nan 0.000 0.478 20 Y N 2.083 122.464 120.300 0.135 0.000 2.578 20 Y HA 0.146 4.696 4.550 0.000 0.000 0.339 20 Y C -1.905 174.028 175.900 0.056 0.000 1.231 20 Y CA -1.870 56.263 58.100 0.055 0.000 1.461 20 Y CB -0.361 38.104 38.460 0.009 0.000 1.323 20 Y HN 0.293 nan 8.280 nan 0.000 0.590 21 P HA -0.075 nan 4.420 nan 0.000 0.262 21 P C -0.435 176.908 177.300 0.073 0.000 1.182 21 P CA 0.727 63.891 63.100 0.107 0.000 0.761 21 P CB 0.115 31.866 31.700 0.085 0.000 0.795 22 N N -0.920 117.806 118.700 0.044 0.000 2.693 22 N HA -0.200 4.539 4.740 -0.000 0.000 0.249 22 N C -0.156 175.356 175.510 0.003 0.000 1.119 22 N CA 1.129 54.189 53.050 0.016 0.000 0.717 22 N CB -1.531 36.964 38.487 0.014 0.000 1.071 22 N HN 0.591 nan 8.380 nan 0.000 0.555 23 S N -0.459 115.244 115.700 0.006 0.000 2.709 23 S HA 0.751 5.221 4.470 -0.000 0.000 0.302 23 S C 0.012 174.581 174.600 -0.051 0.000 1.127 23 S CA -0.972 57.184 58.200 -0.074 0.000 0.905 23 S CB 1.108 64.268 63.200 -0.066 0.000 1.151 23 S HN 0.336 nan 8.310 nan 0.000 0.510 24 F N -1.010 118.940 119.950 -0.001 0.000 2.708 24 F HA 0.518 5.045 4.527 -0.000 0.000 0.300 24 F C 0.362 176.322 175.800 0.265 0.000 1.118 24 F CA -0.860 57.114 58.000 -0.045 0.000 1.307 24 F CB -0.229 38.708 39.000 -0.105 0.000 0.986 24 F HN 0.546 nan 8.300 nan 0.000 0.522 25 Q N 2.090 122.000 119.800 0.182 0.000 2.303 25 Q HA 0.489 4.829 4.340 -0.000 0.000 0.257 25 Q C -0.422 175.767 176.000 0.315 0.000 0.941 25 Q CA -0.585 55.367 55.803 0.248 0.000 0.931 25 Q CB 1.307 30.121 28.738 0.126 0.000 1.215 25 Q HN 0.466 nan 8.270 nan 0.000 0.437 26 I N 3.986 124.627 120.570 0.119 0.000 2.496 26 I HA 0.006 4.175 4.170 -0.000 0.000 0.285 26 I C -0.180 175.755 176.117 -0.304 0.000 1.080 26 I CA -0.435 60.666 61.300 -0.332 0.000 1.404 26 I CB 0.456 38.125 38.000 -0.551 0.000 1.403 26 I HN 0.455 nan 8.210 nan 0.000 0.539 27 L N 5.634 126.563 121.223 -0.490 0.000 2.485 27 L HA -0.066 4.274 4.340 -0.000 0.000 0.275 27 L C 1.469 178.172 176.870 -0.278 0.000 1.207 27 L CA 0.649 55.244 54.840 -0.408 0.000 0.855 27 L CB 0.280 42.021 42.059 -0.530 0.000 1.114 27 L HN 0.605 nan 8.230 nan 0.000 0.485 28 Q N 2.904 122.688 119.800 -0.027 0.000 2.133 28 Q HA -0.262 4.077 4.340 -0.000 0.000 0.208 28 Q C 1.731 177.752 176.000 0.036 0.000 0.991 28 Q CA 2.519 58.392 55.803 0.117 0.000 0.867 28 Q CB -0.110 28.709 28.738 0.136 0.000 0.911 28 Q HN 0.651 nan 8.270 nan 0.000 0.417 29 K N -0.742 119.623 120.400 -0.060 0.000 2.442 29 K HA -0.110 4.210 4.320 -0.000 0.000 0.198 29 K C 1.159 177.681 176.600 -0.130 0.000 1.042 29 K CA 1.285 57.532 56.287 -0.066 0.000 0.958 29 K CB 0.051 32.508 32.500 -0.071 0.000 0.766 29 K HN 0.148 nan 8.250 nan 0.000 0.474 30 E N 0.336 120.373 120.200 -0.272 0.000 2.435 30 E HA -0.067 4.282 4.350 -0.000 0.000 0.195 30 E C 1.234 177.617 176.600 -0.362 0.000 1.029 30 E CA 0.544 56.737 56.400 -0.345 0.000 0.865 30 E CB -0.141 29.271 29.700 -0.480 0.000 0.833 30 E HN 0.445 nan 8.360 nan 0.000 0.510 31 Y N 1.384 121.547 120.300 -0.229 0.000 2.274 31 Y HA -0.171 4.379 4.550 -0.000 0.000 0.290 31 Y C 2.484 178.293 175.900 -0.151 0.000 1.145 31 Y CA 1.230 59.138 58.100 -0.320 0.000 1.203 31 Y CB -0.202 38.035 38.460 -0.373 0.000 0.984 31 Y HN -0.052 nan 8.280 nan 0.000 0.533 32 K N 0.951 121.374 120.400 0.039 0.000 2.097 32 K HA -0.191 4.128 4.320 -0.000 0.000 0.206 32 K C 2.143 178.737 176.600 -0.011 0.000 1.049 32 K CA 1.456 57.762 56.287 0.032 0.000 0.933 32 K CB -0.125 32.383 32.500 0.014 0.000 0.717 32 K HN 0.155 nan 8.250 nan 0.000 0.442 33 K N 0.368 120.726 120.400 -0.069 0.000 2.057 33 K HA -0.102 4.217 4.320 -0.000 0.000 0.207 33 K C 1.884 178.396 176.600 -0.146 0.000 1.049 33 K CA 1.668 57.885 56.287 -0.116 0.000 0.931 33 K CB -0.127 32.285 32.500 -0.147 0.000 0.714 33 K HN 0.170 nan 8.250 nan 0.000 0.440 34 I N 1.455 121.953 120.570 -0.120 0.000 2.394 34 I HA -0.244 3.925 4.170 -0.000 0.000 0.251 34 I C 1.581 177.758 176.117 0.100 0.000 1.136 34 I CA 0.952 62.226 61.300 -0.043 0.000 1.425 34 I CB -0.300 37.719 38.000 0.032 0.000 1.079 34 I HN 0.160 nan 8.210 nan 0.000 0.425 35 D N 0.860 121.348 120.400 0.145 0.000 2.144 35 D HA -0.170 4.470 4.640 -0.000 0.000 0.199 35 D C 2.033 178.365 176.300 0.053 0.000 0.984 35 D CA 1.111 55.199 54.000 0.146 0.000 0.834 35 D CB -0.224 40.659 40.800 0.137 0.000 0.955 35 D HN 0.196 nan 8.370 nan 0.000 0.465 36 L N 0.798 122.023 121.223 0.005 0.000 2.017 36 L HA -0.084 4.256 4.340 -0.000 0.000 0.208 36 L C 2.105 178.953 176.870 -0.036 0.000 1.073 36 L CA 1.311 56.139 54.840 -0.021 0.000 0.745 36 L CB -0.594 41.438 42.059 -0.045 0.000 0.894 36 L HN -0.025 nan 8.230 nan 0.000 0.432 37 I N -0.074 120.441 120.570 -0.092 0.000 2.194 37 I HA -0.354 3.816 4.170 -0.000 0.000 0.246 37 I C 2.611 178.720 176.117 -0.012 0.000 1.093 37 I CA 1.419 62.657 61.300 -0.103 0.000 1.355 37 I CB -0.716 37.148 38.000 -0.227 0.000 1.046 37 I HN 0.391 nan 8.210 nan 0.000 0.413 38 A N 0.231 123.064 122.820 0.022 0.000 1.933 38 A HA -0.240 4.080 4.320 -0.000 0.000 0.218 38 A C 2.367 179.974 177.584 0.038 0.000 1.175 38 A CA 1.626 53.687 52.037 0.040 0.000 0.628 38 A CB -0.478 18.552 19.000 0.049 0.000 0.814 38 A HN 0.313 nan 8.150 nan 0.000 0.444 39 K N -0.578 119.842 120.400 0.034 0.000 2.097 39 K HA -0.063 4.257 4.320 -0.000 0.000 0.206 39 K C 1.876 178.512 176.600 0.061 0.000 1.049 39 K CA 1.347 57.656 56.287 0.036 0.000 0.933 39 K CB -0.317 32.198 32.500 0.026 0.000 0.717 39 K HN 0.536 nan 8.250 nan 0.000 0.442 40 L N 0.668 121.935 121.223 0.074 0.000 2.027 40 L HA -0.172 4.168 4.340 -0.000 0.000 0.206 40 L C 2.326 179.333 176.870 0.229 0.000 1.074 40 L CA 0.969 55.896 54.840 0.145 0.000 0.745 40 L CB -0.431 41.691 42.059 0.103 0.000 0.898 40 L HN 0.162 nan 8.230 nan 0.000 0.433 41 L N -0.509 120.798 121.223 0.141 0.000 2.083 41 L HA -0.189 4.150 4.340 -0.000 0.000 0.209 41 L C 2.514 179.478 176.870 0.156 0.000 1.083 41 L CA 1.121 56.051 54.840 0.150 0.000 0.752 41 L CB -0.602 41.502 42.059 0.074 0.000 0.899 41 L HN 0.311 nan 8.230 nan 0.000 0.433 42 E N 0.260 120.518 120.200 0.097 0.000 2.147 42 E HA -0.240 4.110 4.350 -0.000 0.000 0.199 42 E C 1.917 178.543 176.600 0.044 0.000 1.005 42 E CA 1.139 57.573 56.400 0.056 0.000 0.810 42 E CB 0.099 29.818 29.700 0.031 0.000 0.736 42 E HN 0.304 nan 8.360 nan 0.000 0.460 43 K N -0.319 120.114 120.400 0.055 0.000 2.365 43 K HA 0.018 4.337 4.320 -0.000 0.000 0.197 43 K C 0.277 176.742 176.600 -0.225 0.000 1.042 43 K CA 0.365 56.603 56.287 -0.082 0.000 0.987 43 K CB 0.148 32.573 32.500 -0.126 0.000 0.779 43 K HN 0.067 nan 8.250 nan 0.000 0.484 44 F N 2.163 122.114 119.950 0.001 0.000 2.461 44 F HA 0.167 4.694 4.527 -0.001 0.000 0.321 44 F C 1.449 177.248 175.800 -0.001 0.000 1.203 44 F CA -0.627 57.374 58.000 0.002 0.000 1.238 44 F CB 0.464 39.466 39.000 0.005 0.000 1.528 44 F HN -0.055 nan 8.300 nan 0.000 0.554 45 K N 0.230 120.673 120.400 0.072 0.000 2.097 45 K HA -0.107 4.213 4.320 -0.000 0.000 0.205 45 K C 1.223 177.855 176.600 0.053 0.000 1.050 45 K CA 1.345 57.661 56.287 0.049 0.000 0.938 45 K CB -0.037 32.468 32.500 0.008 0.000 0.718 45 K HN 0.319 nan 8.250 nan 0.000 0.442 46 K N 0.519 120.953 120.400 0.056 0.000 2.361 46 K HA 0.059 4.379 4.320 -0.000 0.000 0.196 46 K C -0.246 176.389 176.600 0.057 0.000 1.039 46 K CA 0.080 56.395 56.287 0.046 0.000 1.001 46 K CB -0.067 32.454 32.500 0.035 0.000 0.795 46 K HN 0.208 nan 8.250 nan 0.000 0.495 47 N N 1.913 120.669 118.700 0.092 0.000 2.518 47 N HA 0.020 4.760 4.740 -0.000 0.000 0.266 47 N C -0.348 175.184 175.510 0.036 0.000 1.196 47 N CA 0.019 53.114 53.050 0.075 0.000 0.947 47 N CB 0.357 38.909 38.487 0.108 0.000 1.098 47 N HN 0.004 nan 8.380 nan 0.000 0.450 48 N N 0.983 119.691 118.700 0.012 0.000 2.483 48 N HA 0.394 5.134 4.740 -0.000 0.000 0.269 48 N C -0.181 175.310 175.510 -0.031 0.000 1.209 48 N CA -0.258 52.783 53.050 -0.015 0.000 0.969 48 N CB 0.973 39.447 38.487 -0.021 0.000 1.173 48 N HN 0.550 nan 8.380 nan 0.000 0.475 49 I N -2.257 118.277 120.570 -0.061 0.000 2.785 49 I HA 0.590 4.760 4.170 -0.000 0.000 0.302 49 I C -1.212 174.837 176.117 -0.113 0.000 1.069 49 I CA -1.195 60.061 61.300 -0.073 0.000 1.045 49 I CB 2.053 40.017 38.000 -0.061 0.000 1.236 49 I HN 0.185 nan 8.210 nan 0.000 0.429 50 L N 5.749 126.923 121.223 -0.081 0.000 2.333 50 L HA 0.660 5.000 4.340 -0.000 0.000 0.280 50 L C -1.287 175.551 176.870 -0.052 0.000 1.004 50 L CA -0.274 54.513 54.840 -0.087 0.000 0.820 50 L CB 1.436 43.478 42.059 -0.028 0.000 1.247 50 L HN 0.578 nan 8.230 nan 0.000 0.416 51 I N 4.516 125.030 120.570 -0.092 0.000 2.362 51 I HA 0.421 4.591 4.170 -0.000 0.000 0.289 51 I C -0.503 175.647 176.117 0.055 0.000 0.994 51 I CA -0.496 60.813 61.300 0.015 0.000 1.158 51 I CB 1.576 39.603 38.000 0.044 0.000 1.315 51 I HN 0.610 nan 8.210 nan 0.000 0.451 52 E N 4.599 124.850 120.200 0.085 0.000 2.176 52 E HA 0.549 4.899 4.350 -0.000 0.000 0.267 52 E C -0.225 176.381 176.600 0.010 0.000 0.893 52 E CA -0.588 55.857 56.400 0.075 0.000 0.761 52 E CB 2.488 32.334 29.700 0.245 0.000 1.133 52 E HN 0.768 nan 8.360 nan 0.000 0.409 53 G N 2.207 110.934 108.800 -0.122 0.000 2.441 53 G HA2 0.482 4.442 3.960 -0.000 0.000 0.334 53 G HA3 0.482 4.442 3.960 -0.000 0.000 0.334 53 G C -0.756 173.919 174.900 -0.375 0.000 1.161 53 G CA -0.266 44.749 45.100 -0.141 0.000 0.935 53 G HN 0.485 nan 8.290 nan 0.000 0.488 54 H N -0.767 118.304 119.070 0.001 0.000 2.961 54 H HA 0.521 5.077 4.556 0.000 0.000 0.371 54 H C -0.405 174.879 175.328 -0.073 0.000 1.190 54 H CA -0.467 55.582 56.048 0.001 0.000 1.138 54 H CB 2.372 32.133 29.762 -0.002 0.000 1.816 54 H HN 0.739 nan 8.280 nan 0.000 0.551 55 T N -1.805 112.772 114.554 0.038 0.000 2.940 55 T HA 0.394 4.744 4.350 -0.000 0.000 0.288 55 T C 0.601 175.248 174.700 -0.088 0.000 1.045 55 T CA -0.823 61.247 62.100 -0.050 0.000 1.018 55 T CB 2.647 71.461 68.868 -0.090 0.000 1.151 55 T HN 0.644 nan 8.240 nan 0.000 0.529 56 E N -0.702 119.423 120.200 -0.125 0.000 2.391 56 E HA 0.087 4.437 4.350 -0.000 0.000 0.206 56 E C 0.659 177.089 176.600 -0.283 0.000 0.851 56 E CA -0.201 56.096 56.400 -0.172 0.000 1.059 56 E CB 0.518 30.173 29.700 -0.074 0.000 1.065 56 E HN 0.666 nan 8.360 nan 0.000 0.512 57 Q N 0.593 120.277 119.800 -0.193 0.000 2.361 57 Q HA 0.013 4.353 4.340 -0.000 0.000 0.276 57 Q C -0.962 174.876 176.000 -0.269 0.000 1.022 57 Q CA 0.054 55.777 55.803 -0.133 0.000 0.898 57 Q CB 0.396 29.105 28.738 -0.048 0.000 1.246 57 Q HN 0.003 nan 8.270 nan 0.000 0.410 58 F N 3.192 123.157 119.950 0.026 0.000 2.573 58 F HA 0.311 4.837 4.527 -0.001 0.000 0.349 58 F C 0.928 176.743 175.800 0.026 0.000 1.213 58 F CA -0.075 57.941 58.000 0.027 0.000 1.300 58 F CB 0.241 39.255 39.000 0.023 0.000 1.661 58 F HN 0.566 nan 8.300 nan 0.000 0.616 59 G N 1.008 109.861 108.800 0.089 0.000 2.532 59 G HA2 0.494 4.454 3.960 -0.000 0.000 0.291 59 G HA3 0.494 4.454 3.960 -0.000 0.000 0.291 59 G C -0.233 174.720 174.900 0.089 0.000 1.349 59 G CA -0.917 44.228 45.100 0.075 0.000 1.038 59 G HN 0.272 nan 8.290 nan 0.000 0.518 60 L N 0.393 121.655 121.223 0.065 0.000 2.490 60 L HA 0.040 4.380 4.340 -0.000 0.000 0.274 60 L C 1.686 178.593 176.870 0.062 0.000 1.201 60 L CA 0.030 54.907 54.840 0.061 0.000 0.869 60 L CB 0.608 42.693 42.059 0.044 0.000 1.123 60 L HN 0.742 nan 8.230 nan 0.000 0.484 61 E N 1.487 121.728 120.200 0.068 0.000 2.077 61 E HA -0.262 4.088 4.350 -0.000 0.000 0.193 61 E C 1.650 178.291 176.600 0.069 0.000 0.989 61 E CA 1.437 57.881 56.400 0.073 0.000 0.800 61 E CB 0.172 29.914 29.700 0.070 0.000 0.746 61 E HN 0.635 nan 8.360 nan 0.000 0.452 62 E N 1.634 121.862 120.200 0.047 0.000 2.106 62 E HA -0.120 4.230 4.350 -0.000 0.000 0.192 62 E C 0.812 177.454 176.600 0.070 0.000 0.984 62 E CA 0.782 57.214 56.400 0.053 0.000 0.806 62 E CB 0.010 29.723 29.700 0.021 0.000 0.750 62 E HN 0.179 nan 8.360 nan 0.000 0.458 66 E N 1.919 122.049 120.200 -0.118 0.000 2.058 66 E HA -0.113 4.237 4.350 -0.000 0.000 0.194 66 E C 2.268 178.732 176.600 -0.228 0.000 0.997 66 E CA 1.888 58.180 56.400 -0.180 0.000 0.801 66 E CB -0.417 29.247 29.700 -0.061 0.000 0.746 66 E HN 0.336 nan 8.360 nan 0.000 0.450 67 L N 0.594 121.734 121.223 -0.138 0.000 2.012 67 L HA -0.186 4.154 4.340 -0.000 0.000 0.210 67 L C 2.381 179.135 176.870 -0.194 0.000 1.073 67 L CA 2.604 57.380 54.840 -0.108 0.000 0.748 67 L CB -1.133 40.901 42.059 -0.043 0.000 0.891 67 L HN 0.332 nan 8.230 nan 0.000 0.431 68 S N -1.578 113.990 115.700 -0.219 0.000 2.382 68 S HA -0.251 4.219 4.470 -0.000 0.000 0.228 68 S C 1.988 176.419 174.600 -0.281 0.000 1.027 68 S CA 1.249 59.307 58.200 -0.236 0.000 0.991 68 S CB -0.746 62.338 63.200 -0.193 0.000 0.823 68 S HN 0.665 nan 8.310 nan 0.000 0.469 69 E N 1.068 121.039 120.200 -0.382 0.000 2.106 69 E HA -0.127 4.222 4.350 -0.000 0.000 0.192 69 E C 1.797 178.212 176.600 -0.308 0.000 0.984 69 E CA 0.838 57.025 56.400 -0.355 0.000 0.806 69 E CB -0.000 29.422 29.700 -0.463 0.000 0.750 69 E HN 0.331 nan 8.360 nan 0.000 0.458 70 K N 0.553 120.726 120.400 -0.377 0.000 2.147 70 K HA -0.126 4.193 4.320 -0.000 0.000 0.205 70 K C 2.165 178.600 176.600 -0.276 0.000 1.049 70 K CA 0.884 56.870 56.287 -0.503 0.000 0.936 70 K CB -0.243 31.686 32.500 -0.951 0.000 0.722 70 K HN 0.156 nan 8.250 nan 0.000 0.446 71 R N 0.392 120.772 120.500 -0.201 0.000 2.073 71 R HA -0.072 4.268 4.340 -0.000 0.000 0.234 71 R C 2.410 178.763 176.300 0.088 0.000 1.134 71 R CA 1.325 57.331 56.100 -0.156 0.000 0.952 71 R CB -0.428 29.545 30.300 -0.546 0.000 0.850 71 R HN 0.178 nan 8.270 nan 0.000 0.433 72 A N 1.240 124.088 122.820 0.048 0.000 1.908 72 A HA -0.204 4.115 4.320 -0.000 0.000 0.218 72 A C 2.102 179.868 177.584 0.303 0.000 1.181 72 A CA 1.419 53.580 52.037 0.206 0.000 0.627 72 A CB -0.427 18.692 19.000 0.198 0.000 0.818 72 A HN 0.237 nan 8.150 nan 0.000 0.445 73 R N -0.752 119.748 120.500 -0.001 0.000 2.092 73 R HA -0.057 4.282 4.340 -0.000 0.000 0.231 73 R C 2.496 178.806 176.300 0.016 0.000 1.119 73 R CA 1.078 57.001 56.100 -0.295 0.000 0.970 73 R CB -0.454 29.479 30.300 -0.613 0.000 0.864 73 R HN 0.531 nan 8.270 nan 0.000 0.440 74 A N 1.498 124.392 122.820 0.123 0.000 1.908 74 A HA -0.165 4.155 4.320 -0.000 0.000 0.218 74 A C 2.055 179.835 177.584 0.327 0.000 1.181 74 A CA 1.252 53.450 52.037 0.269 0.000 0.627 74 A CB -0.374 18.871 19.000 0.409 0.000 0.818 74 A HN 0.095 nan 8.150 nan 0.000 0.445 75 I N -0.154 120.626 120.570 0.351 0.000 2.202 75 I HA -0.174 3.996 4.170 -0.000 0.000 0.242 75 I C 2.750 179.095 176.117 0.381 0.000 1.091 75 I CA 1.590 63.107 61.300 0.361 0.000 1.368 75 I CB -2.053 36.171 38.000 0.373 0.000 1.058 75 I HN 0.354 nan 8.210 nan 0.000 0.410 76 G N 1.397 110.459 108.800 0.437 0.000 2.440 76 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.218 76 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.218 76 G C 1.478 176.593 174.900 0.358 0.000 1.154 76 G CA 0.691 46.076 45.100 0.474 0.000 0.767 76 G HN 0.331 nan 8.290 nan 0.000 0.552 77 N N -0.370 118.512 118.700 0.303 0.000 2.149 77 N HA -0.130 4.609 4.740 -0.000 0.000 0.188 77 N C 1.775 177.420 175.510 0.226 0.000 1.019 77 N CA 1.061 54.240 53.050 0.215 0.000 0.857 77 N CB -0.480 38.105 38.487 0.163 0.000 0.997 77 N HN 0.481 nan 8.380 nan 0.000 0.426 78 Y N 1.484 121.888 120.300 0.174 0.000 2.200 78 Y HA -0.005 4.545 4.550 0.000 0.000 0.290 78 Y C 2.108 178.079 175.900 0.117 0.000 1.137 78 Y CA 1.139 59.332 58.100 0.155 0.000 1.163 78 Y CB -0.369 38.242 38.460 0.251 0.000 0.988 78 Y HN -0.033 nan 8.280 nan 0.000 0.518 79 L N -0.432 120.870 121.223 0.133 0.000 2.083 79 L HA -0.242 4.098 4.340 -0.000 0.000 0.209 79 L C 2.308 179.167 176.870 -0.018 0.000 1.083 79 L CA 1.455 56.312 54.840 0.028 0.000 0.752 79 L CB -0.571 41.554 42.059 0.110 0.000 0.899 79 L HN 0.265 nan 8.230 nan 0.000 0.433 80 I N -0.763 119.829 120.570 0.036 0.000 2.353 80 I HA -0.180 3.990 4.170 -0.000 0.000 0.248 80 I C 1.796 177.896 176.117 -0.030 0.000 1.119 80 I CA 0.657 61.971 61.300 0.023 0.000 1.417 80 I CB -0.187 37.857 38.000 0.073 0.000 1.078 80 I HN 0.188 nan 8.210 nan 0.000 0.421 84 V N -2.019 117.877 119.914 -0.030 0.000 2.992 84 V HA 0.294 4.413 4.120 -0.000 0.000 0.250 84 V C 0.443 176.544 176.094 0.011 0.000 1.090 84 V CA 0.712 63.008 62.300 -0.005 0.000 1.101 84 V CB 0.050 31.874 31.823 0.001 0.000 0.743 84 V HN 0.013 nan 8.190 nan 0.000 0.468 85 K N 0.953 121.360 120.400 0.011 0.000 2.477 85 K HA 0.519 4.839 4.320 -0.000 0.000 0.255 85 K C -1.549 175.063 176.600 0.019 0.000 0.952 85 K CA -0.495 55.801 56.287 0.016 0.000 0.826 85 K CB 2.218 34.727 32.500 0.015 0.000 1.331 85 K HN 0.190 nan 8.250 nan 0.000 0.437 86 D N 1.068 121.479 120.400 0.018 0.000 2.294 86 D HA 0.095 4.734 4.640 -0.000 0.000 0.250 86 D C 1.200 177.523 176.300 0.038 0.000 1.058 86 D CA -0.238 53.778 54.000 0.026 0.000 0.950 86 D CB 1.351 42.163 40.800 0.019 0.000 1.158 86 D HN 0.452 nan 8.370 nan 0.000 0.453 87 K N 0.365 120.801 120.400 0.058 0.000 2.209 87 K HA -0.182 4.138 4.320 -0.000 0.000 0.204 87 K C 0.616 177.255 176.600 0.064 0.000 1.048 87 K CA 1.410 57.753 56.287 0.094 0.000 0.940 87 K CB 0.005 32.570 32.500 0.108 0.000 0.729 87 K HN 0.244 nan 8.250 nan 0.000 0.451 88 D N 0.478 120.901 120.400 0.037 0.000 2.324 88 D HA -0.093 4.547 4.640 -0.000 0.000 0.235 88 D C 0.870 177.171 176.300 0.003 0.000 1.095 88 D CA 0.450 54.463 54.000 0.022 0.000 0.871 88 D CB 0.241 41.053 40.800 0.019 0.000 0.906 88 D HN 0.517 nan 8.370 nan 0.000 0.522 89 Q N -0.332 119.463 119.800 -0.008 0.000 2.189 89 Q HA 0.343 4.683 4.340 -0.000 0.000 0.223 89 Q C 0.019 175.971 176.000 -0.080 0.000 0.828 89 Q CA -0.051 55.735 55.803 -0.028 0.000 0.967 89 Q CB 1.424 30.154 28.738 -0.013 0.000 1.139 89 Q HN 0.332 nan 8.270 nan 0.000 0.497 90 I N 1.617 122.110 120.570 -0.128 0.000 2.389 90 I HA 0.306 4.476 4.170 -0.000 0.000 0.288 90 I C -0.718 175.130 176.117 -0.449 0.000 0.999 90 I CA -0.715 60.383 61.300 -0.336 0.000 1.129 90 I CB 1.481 39.184 38.000 -0.496 0.000 1.288 90 I HN -0.057 nan 8.210 nan 0.000 0.444 91 L N 6.102 127.085 121.223 -0.401 0.000 2.307 91 L HA 0.494 4.833 4.340 -0.000 0.000 0.282 91 L C -0.978 175.617 176.870 -0.458 0.000 1.051 91 L CA -0.374 54.290 54.840 -0.294 0.000 0.804 91 L CB 0.933 42.911 42.059 -0.135 0.000 1.197 91 L HN 0.386 nan 8.230 nan 0.000 0.431 92 F N 2.335 122.261 119.950 -0.040 0.000 2.467 92 F HA 0.512 5.039 4.527 -0.001 0.000 0.336 92 F C 0.011 175.741 175.800 -0.117 0.000 1.123 92 F CA -0.778 57.184 58.000 -0.064 0.000 0.964 92 F CB 1.756 40.714 39.000 -0.069 0.000 1.136 92 F HN 0.216 nan 8.300 nan 0.000 0.447 93 K N 1.895 122.298 120.400 0.005 0.000 2.471 93 K HA 0.741 5.061 4.320 -0.000 0.000 0.252 93 K C -0.690 175.737 176.600 -0.290 0.000 0.938 93 K CA -0.451 55.724 56.287 -0.186 0.000 0.796 93 K CB 1.834 34.169 32.500 -0.275 0.000 1.161 93 K HN 0.722 nan 8.250 nan 0.000 0.425 94 G N 2.532 111.098 108.800 -0.390 0.000 2.372 94 G HA2 0.344 4.304 3.960 -0.000 0.000 0.323 94 G HA3 0.344 4.304 3.960 -0.000 0.000 0.323 94 G C -0.744 173.928 174.900 -0.381 0.000 1.152 94 G CA -0.718 44.119 45.100 -0.438 0.000 0.906 94 G HN 0.830 nan 8.290 nan 0.000 0.460 95 W N 2.328 123.503 121.300 -0.208 0.000 3.220 95 W HA 0.342 5.002 4.660 0.000 0.000 0.328 95 W C 1.745 178.253 176.519 -0.017 0.000 1.205 95 W CA 0.317 57.609 57.345 -0.087 0.000 1.773 95 W CB 0.563 29.927 29.460 -0.160 0.000 1.086 95 W HN 1.102 nan 8.180 nan 0.000 0.622 96 G N 1.127 109.995 108.800 0.113 0.000 2.652 96 G HA2 -0.391 3.569 3.960 -0.000 0.000 0.318 96 G HA3 -0.391 3.569 3.960 -0.000 0.000 0.318 96 G C 0.888 175.825 174.900 0.063 0.000 1.295 96 G CA 0.942 46.080 45.100 0.062 0.000 0.999 96 G HN 0.132 nan 8.290 nan 0.000 0.548 97 S N 1.096 116.782 115.700 -0.023 0.000 2.583 97 S HA 0.204 4.674 4.470 -0.000 0.000 0.239 97 S C 1.654 176.240 174.600 -0.022 0.000 0.966 97 S CA 0.486 58.582 58.200 -0.174 0.000 0.973 97 S CB 0.627 63.430 63.200 -0.661 0.000 0.794 97 S HN 0.494 nan 8.310 nan 0.000 0.463 98 Q N 1.072 120.961 119.800 0.147 0.000 2.398 98 Q HA 0.253 4.593 4.340 -0.000 0.000 0.204 98 Q C 0.558 176.621 176.000 0.105 0.000 0.932 98 Q CA 0.725 56.644 55.803 0.193 0.000 0.916 98 Q CB 0.289 29.186 28.738 0.266 0.000 1.024 98 Q HN 0.467 nan 8.270 nan 0.000 0.504 111 K N 1.160 121.552 120.400 -0.012 0.000 2.439 111 K HA 0.066 4.386 4.320 -0.000 0.000 0.197 111 K C -0.081 176.531 176.600 0.019 0.000 1.041 111 K CA 0.135 56.419 56.287 -0.004 0.000 0.970 111 K CB -0.094 32.363 32.500 -0.071 0.000 0.773 111 K HN 0.382 nan 8.250 nan 0.000 0.479 112 N N 2.451 121.149 118.700 -0.004 0.000 2.411 112 N HA -0.018 4.721 4.740 -0.000 0.000 0.265 112 N C -0.419 175.124 175.510 0.056 0.000 1.266 112 N CA 0.732 53.787 53.050 0.007 0.000 0.889 112 N CB 0.466 38.945 38.487 -0.013 0.000 1.069 112 N HN 0.006 nan 8.380 nan 0.000 0.476 113 R N 2.239 122.813 120.500 0.123 0.000 2.750 113 R HA 0.364 4.703 4.340 -0.000 0.000 0.281 113 R C 0.044 176.403 176.300 0.098 0.000 0.972 113 R CA -0.739 55.445 56.100 0.140 0.000 0.912 113 R CB 1.676 32.124 30.300 0.246 0.000 1.187 113 R HN 0.449 nan 8.270 nan 0.000 0.464 114 R N 0.813 121.320 120.500 0.011 0.000 2.442 114 R HA 0.352 4.692 4.340 -0.000 0.000 0.291 114 R C -0.240 176.060 176.300 -0.000 0.000 1.069 114 R CA -0.138 55.908 56.100 -0.090 0.000 1.022 114 R CB 0.631 30.778 30.300 -0.256 0.000 0.976 114 R HN 0.195 nan 8.270 nan 0.000 0.443 115 V N 2.720 122.478 119.914 -0.259 0.000 2.789 115 V HA 0.321 4.441 4.120 -0.000 0.000 0.311 115 V C -0.677 175.067 176.094 -0.583 0.000 1.073 115 V CA -0.930 61.181 62.300 -0.315 0.000 0.921 115 V CB 2.303 33.901 31.823 -0.374 0.000 1.009 115 V HN 0.712 nan 8.190 nan 0.000 0.426 116 E N 3.012 123.097 120.200 -0.193 0.000 2.266 116 E HA 0.735 5.084 4.350 -0.000 0.000 0.268 116 E C -1.301 175.334 176.600 0.059 0.000 0.879 116 E CA -0.376 55.967 56.400 -0.094 0.000 0.762 116 E CB 2.747 32.467 29.700 0.033 0.000 1.199 116 E HN 0.570 nan 8.360 nan 0.000 0.422 117 I N 1.768 122.440 120.570 0.169 0.000 2.466 117 I HA 0.333 4.503 4.170 -0.000 0.000 0.289 117 I C -0.742 175.426 176.117 0.085 0.000 1.026 117 I CA -0.643 60.753 61.300 0.160 0.000 1.078 117 I CB 2.240 40.387 38.000 0.245 0.000 1.249 117 I HN 0.362 nan 8.210 nan 0.000 0.429 118 T N 6.784 121.358 114.554 0.033 0.000 2.758 118 T HA 0.518 4.868 4.350 -0.000 0.000 0.285 118 T C 0.096 174.767 174.700 -0.049 0.000 0.981 118 T CA -0.353 61.743 62.100 -0.007 0.000 0.965 118 T CB 0.922 69.793 68.868 0.005 0.000 0.927 118 T HN 0.274 nan 8.240 nan 0.000 0.448 119 I N 4.495 124.999 120.570 -0.110 0.000 2.347 119 I HA 0.159 4.328 4.170 -0.000 0.000 0.294 119 I C 0.238 176.291 176.117 -0.107 0.000 1.090 119 I CA -0.325 60.879 61.300 -0.161 0.000 1.314 119 I CB 0.082 37.844 38.000 -0.396 0.000 1.423 119 I HN 0.377 nan 8.210 nan 0.000 0.503 120 L N 6.456 127.646 121.223 -0.054 0.000 2.380 120 L HA 0.172 4.511 4.340 -0.000 0.000 0.273 120 L C 0.779 177.645 176.870 -0.006 0.000 1.138 120 L CA -0.162 54.663 54.840 -0.026 0.000 0.832 120 L CB 0.127 42.176 42.059 -0.017 0.000 1.124 120 L HN 0.584 nan 8.230 nan 0.000 0.454 121 N N 0.000 118.701 118.700 0.002 0.000 1.763 121 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 121 N CA 0.000 53.063 53.050 0.021 0.000 0.885 121 N CB 0.000 38.498 38.487 0.019 0.000 1.341 121 N HN 0.000 nan 8.380 nan 0.000 0.667