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 2x5g_1_A DATA FIRST_RESID 2 DATA SEQUENCE ASLKEIIDEL GKQAKEQNKI ASRILKIKGI KRIVVQLNAV PXXXKIRYSX DATA SEQUENCE TIHSQNNFRK QIGITPQDAE DLKLIAEFLE KYSDFLNEYV KFTP 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.578 177.584 -0.010 0.000 1.274 2 A CA 0.000 52.035 52.037 -0.004 0.000 0.836 2 A CB 0.000 19.000 19.000 0.001 0.000 0.831 3 S N 1.778 117.465 115.700 -0.022 0.000 2.589 3 S HA 0.369 4.840 4.470 0.001 0.000 0.265 3 S C 1.273 175.836 174.600 -0.062 0.000 1.342 3 S CA 0.199 58.371 58.200 -0.046 0.000 1.005 3 S CB 0.554 63.709 63.200 -0.075 0.000 0.909 3 S HN 1.757 nan 8.310 nan 0.000 0.555 4 L N 1.311 122.462 121.223 -0.121 0.000 2.013 4 L HA -0.107 4.234 4.340 0.001 0.000 0.212 4 L C 2.572 179.408 176.870 -0.057 0.000 1.073 4 L CA 2.320 57.086 54.840 -0.124 0.000 0.753 4 L CB -1.091 40.771 42.059 -0.329 0.000 0.890 4 L HN 0.991 nan 8.230 nan 0.000 0.432 5 K N -0.568 119.767 120.400 -0.108 0.000 2.032 5 K HA -0.232 4.089 4.320 0.001 0.000 0.209 5 K C 1.988 178.602 176.600 0.023 0.000 1.048 5 K CA 1.924 58.173 56.287 -0.065 0.000 0.927 5 K CB -0.240 32.128 32.500 -0.220 0.000 0.712 5 K HN 0.505 nan 8.250 nan 0.000 0.441 6 E N 0.483 120.683 120.200 0.000 0.000 2.085 6 E HA -0.205 4.146 4.350 0.001 0.000 0.194 6 E C 2.094 178.725 176.600 0.052 0.000 0.994 6 E CA 1.655 58.074 56.400 0.031 0.000 0.801 6 E CB -0.137 29.570 29.700 0.012 0.000 0.743 6 E HN 0.396 nan 8.360 nan 0.000 0.453 7 I N 0.794 121.388 120.570 0.039 0.000 2.179 7 I HA -0.281 3.889 4.170 0.001 0.000 0.242 7 I C 2.390 178.564 176.117 0.095 0.000 1.088 7 I CA 0.990 62.324 61.300 0.058 0.000 1.357 7 I CB -0.259 37.766 38.000 0.042 0.000 1.051 7 I HN 0.115 nan 8.210 nan 0.000 0.409 8 I N 0.784 121.403 120.570 0.080 0.000 2.163 8 I HA -0.336 3.835 4.170 0.001 0.000 0.243 8 I C 2.165 178.392 176.117 0.183 0.000 1.085 8 I CA 1.528 62.872 61.300 0.073 0.000 1.347 8 I CB -0.527 37.475 38.000 0.003 0.000 1.044 8 I HN 0.258 nan 8.210 nan 0.000 0.408 9 D N 0.713 121.225 120.400 0.186 0.000 2.097 9 D HA -0.185 4.455 4.640 0.001 0.000 0.195 9 D C 2.114 178.493 176.300 0.132 0.000 0.989 9 D CA 1.296 55.401 54.000 0.175 0.000 0.827 9 D CB -0.332 40.566 40.800 0.162 0.000 0.966 9 D HN 0.409 nan 8.370 nan 0.000 0.456 10 E N 0.189 120.454 120.200 0.108 0.000 2.085 10 E HA -0.126 4.225 4.350 0.001 0.000 0.194 10 E C 2.363 179.018 176.600 0.092 0.000 0.994 10 E CA 0.537 56.987 56.400 0.083 0.000 0.801 10 E CB -0.102 29.636 29.700 0.064 0.000 0.743 10 E HN 0.273 nan 8.360 nan 0.000 0.453 11 L N 0.108 121.410 121.223 0.131 0.000 2.141 11 L HA -0.069 4.271 4.340 0.001 0.000 0.209 11 L C 2.550 179.485 176.870 0.109 0.000 1.094 11 L CA 0.965 55.885 54.840 0.133 0.000 0.763 11 L CB -0.621 41.558 42.059 0.200 0.000 0.908 11 L HN 0.229 nan 8.230 nan 0.000 0.437 12 G N 0.059 108.960 108.800 0.168 0.000 2.433 12 G HA2 -0.286 3.674 3.960 0.001 0.000 0.216 12 G HA3 -0.286 3.674 3.960 0.001 0.000 0.216 12 G C 1.677 176.602 174.900 0.042 0.000 1.186 12 G CA 0.669 45.831 45.100 0.104 0.000 0.779 12 G HN 0.238 nan 8.290 nan 0.000 0.543 13 K N 0.006 120.438 120.400 0.054 0.000 2.097 13 K HA -0.134 4.186 4.320 0.001 0.000 0.206 13 K C 2.500 179.112 176.600 0.020 0.000 1.049 13 K CA 1.641 57.947 56.287 0.032 0.000 0.933 13 K CB -0.184 32.340 32.500 0.039 0.000 0.717 13 K HN 0.474 nan 8.250 nan 0.000 0.442 14 Q N -0.236 119.579 119.800 0.025 0.000 2.049 14 Q HA -0.091 4.249 4.340 0.001 0.000 0.198 14 Q C 1.906 177.906 176.000 0.001 0.000 0.971 14 Q CA 1.301 57.113 55.803 0.016 0.000 0.833 14 Q CB -0.143 28.609 28.738 0.024 0.000 0.896 14 Q HN 0.399 nan 8.270 nan 0.000 0.434 15 A N 1.078 123.892 122.820 -0.009 0.000 2.024 15 A HA -0.224 4.096 4.320 0.001 0.000 0.220 15 A C 1.953 179.517 177.584 -0.033 0.000 1.164 15 A CA 1.720 53.737 52.037 -0.033 0.000 0.643 15 A CB -0.424 18.532 19.000 -0.073 0.000 0.806 15 A HN 0.362 nan 8.150 nan 0.000 0.451 16 K N -0.361 120.024 120.400 -0.024 0.000 2.044 16 K HA -0.055 4.266 4.320 0.001 0.000 0.204 16 K C 1.763 178.355 176.600 -0.013 0.000 1.045 16 K CA 1.088 57.362 56.287 -0.022 0.000 0.951 16 K CB -0.162 32.327 32.500 -0.017 0.000 0.738 16 K HN 0.508 nan 8.250 nan 0.000 0.443 17 E N 0.180 120.376 120.200 -0.006 0.000 2.331 17 E HA -0.195 4.155 4.350 0.001 0.000 0.199 17 E C 1.403 178.000 176.600 -0.005 0.000 1.008 17 E CA 1.129 57.527 56.400 -0.003 0.000 0.843 17 E CB 0.202 29.903 29.700 0.001 0.000 0.761 17 E HN 0.430 nan 8.360 nan 0.000 0.507 18 Q N -0.861 118.935 119.800 -0.007 0.000 2.185 18 Q HA 0.102 4.442 4.340 0.001 0.000 0.234 18 Q C -0.078 175.916 176.000 -0.010 0.000 0.819 18 Q CA -0.247 55.552 55.803 -0.007 0.000 0.961 18 Q CB 0.824 29.560 28.738 -0.004 0.000 1.140 18 Q HN 0.038 nan 8.270 nan 0.000 0.492 19 N N 1.545 120.236 118.700 -0.016 0.000 2.740 19 N HA -0.168 4.572 4.740 0.001 0.000 0.248 19 N C -1.172 174.326 175.510 -0.019 0.000 1.062 19 N CA 1.072 54.111 53.050 -0.019 0.000 0.704 19 N CB -0.410 38.068 38.487 -0.015 0.000 0.968 19 N HN 0.215 nan 8.380 nan 0.000 0.547 20 K N -0.459 119.928 120.400 -0.021 0.000 2.617 20 K HA 0.333 4.653 4.320 0.001 0.000 0.293 20 K C -0.286 176.299 176.600 -0.025 0.000 1.034 20 K CA -0.715 55.559 56.287 -0.020 0.000 0.884 20 K CB 1.270 33.763 32.500 -0.011 0.000 1.541 20 K HN 0.058 nan 8.250 nan 0.000 0.409 21 I N 2.049 122.606 120.570 -0.022 0.000 2.906 21 I HA -0.090 4.080 4.170 0.001 0.000 0.302 21 I C 0.410 176.522 176.117 -0.009 0.000 1.220 21 I CA 0.494 61.781 61.300 -0.021 0.000 1.441 21 I CB 0.343 38.339 38.000 -0.006 0.000 1.336 21 I HN 0.499 nan 8.210 nan 0.000 0.565 22 A N 5.515 128.329 122.820 -0.009 0.000 2.355 22 A HA 0.803 5.123 4.320 0.001 0.000 0.317 22 A C -0.498 177.110 177.584 0.040 0.000 1.094 22 A CA -0.381 51.665 52.037 0.015 0.000 0.764 22 A CB 1.522 20.532 19.000 0.016 0.000 1.230 22 A HN 0.625 nan 8.150 nan 0.000 0.448 23 S N 0.043 115.772 115.700 0.049 0.000 2.569 23 S HA 0.851 5.322 4.470 0.001 0.000 0.280 23 S C -0.546 174.092 174.600 0.064 0.000 1.111 23 S CA -0.650 57.590 58.200 0.067 0.000 0.887 23 S CB 1.947 65.182 63.200 0.057 0.000 1.095 23 S HN 0.813 nan 8.310 nan 0.000 0.476 24 R N 1.317 121.862 120.500 0.075 0.000 2.561 24 R HA 0.449 4.790 4.340 0.001 0.000 0.266 24 R C -1.666 174.670 176.300 0.060 0.000 1.091 24 R CA -0.500 55.634 56.100 0.057 0.000 0.927 24 R CB 0.826 31.158 30.300 0.054 0.000 1.240 24 R HN 0.671 nan 8.270 nan 0.000 0.449 25 I N 5.327 125.923 120.570 0.044 0.000 2.598 25 I HA 0.045 4.215 4.170 0.001 0.000 0.284 25 I C 0.231 176.352 176.117 0.007 0.000 1.140 25 I CA 0.122 61.448 61.300 0.042 0.000 1.420 25 I CB 0.500 38.518 38.000 0.030 0.000 1.387 25 I HN 0.418 nan 8.210 nan 0.000 0.553 26 L N 7.821 129.034 121.223 -0.018 0.000 2.380 26 L HA 0.205 4.546 4.340 0.001 0.000 0.273 26 L C 0.521 177.333 176.870 -0.097 0.000 1.138 26 L CA -0.266 54.526 54.840 -0.080 0.000 0.832 26 L CB 0.182 42.126 42.059 -0.193 0.000 1.124 26 L HN 0.522 nan 8.230 nan 0.000 0.454 27 K N 4.769 125.123 120.400 -0.077 0.000 2.363 27 K HA 0.379 4.699 4.320 0.001 0.000 0.240 27 K C -0.429 176.127 176.600 -0.073 0.000 1.169 27 K CA -0.245 56.006 56.287 -0.061 0.000 1.131 27 K CB 0.145 32.627 32.500 -0.032 0.000 1.771 27 K HN 0.481 nan 8.250 nan 0.000 0.380 28 I N 2.437 122.922 120.570 -0.142 0.000 2.587 28 I HA -0.052 4.119 4.170 0.001 0.000 0.284 28 I C 0.779 176.874 176.117 -0.037 0.000 1.134 28 I CA 0.058 61.275 61.300 -0.139 0.000 1.410 28 I CB 0.218 38.050 38.000 -0.280 0.000 1.392 28 I HN 0.263 nan 8.210 nan 0.000 0.545 29 K N 5.477 125.887 120.400 0.017 0.000 2.451 29 K HA 0.178 4.499 4.320 0.001 0.000 0.280 29 K C 1.033 177.646 176.600 0.022 0.000 1.020 29 K CA 0.962 57.263 56.287 0.024 0.000 1.008 29 K CB 0.306 32.831 32.500 0.041 0.000 0.917 29 K HN 0.912 nan 8.250 nan 0.000 0.478 30 G N 3.754 112.563 108.800 0.014 0.000 2.194 30 G HA2 -0.223 3.737 3.960 0.001 0.000 0.236 30 G HA3 -0.223 3.737 3.960 0.001 0.000 0.236 30 G C 0.197 175.104 174.900 0.012 0.000 0.987 30 G CA -0.093 45.017 45.100 0.015 0.000 0.635 30 G HN 0.592 nan 8.290 nan 0.000 0.520 31 I N 1.261 121.834 120.570 0.005 0.000 2.556 31 I HA 0.150 4.321 4.170 0.001 0.000 0.284 31 I C 1.559 177.681 176.117 0.009 0.000 1.114 31 I CA 0.270 61.573 61.300 0.005 0.000 1.418 31 I CB 1.147 39.144 38.000 -0.006 0.000 1.394 31 I HN 0.139 nan 8.210 nan 0.000 0.552 32 K N 4.619 125.026 120.400 0.012 0.000 2.166 32 K HA 0.065 4.385 4.320 0.001 0.000 0.201 32 K C 1.813 178.425 176.600 0.020 0.000 1.052 32 K CA 0.648 56.943 56.287 0.014 0.000 0.969 32 K CB 0.380 32.888 32.500 0.013 0.000 0.761 32 K HN 0.513 nan 8.250 nan 0.000 0.459 33 R N -0.166 120.350 120.500 0.026 0.000 2.663 33 R HA 0.263 4.603 4.340 0.001 0.000 0.199 33 R C -0.175 176.157 176.300 0.053 0.000 0.870 33 R CA -0.045 56.078 56.100 0.038 0.000 1.040 33 R CB 0.862 31.181 30.300 0.031 0.000 1.524 33 R HN -0.036 nan 8.270 nan 0.000 0.643 34 I N 2.591 123.184 120.570 0.039 0.000 2.474 34 I HA 0.164 4.335 4.170 0.001 0.000 0.287 34 I C -0.230 175.926 176.117 0.064 0.000 1.048 34 I CA -0.457 60.869 61.300 0.044 0.000 1.383 34 I CB 1.705 39.715 38.000 0.016 0.000 1.412 34 I HN -0.190 nan 8.210 nan 0.000 0.531 35 V N 7.063 127.049 119.914 0.120 0.000 2.459 35 V HA 0.338 4.458 4.120 0.001 0.000 0.295 35 V C -0.004 176.187 176.094 0.162 0.000 1.029 35 V CA -0.692 61.702 62.300 0.157 0.000 0.874 35 V CB 2.086 34.091 31.823 0.304 0.000 0.985 35 V HN 0.385 nan 8.190 nan 0.000 0.438 36 V N 4.831 124.795 119.914 0.084 0.000 2.427 36 V HA 0.444 4.564 4.120 0.001 0.000 0.286 36 V C -0.101 176.063 176.094 0.117 0.000 1.034 36 V CA -0.398 61.947 62.300 0.076 0.000 0.893 36 V CB 1.505 33.297 31.823 -0.053 0.000 0.982 36 V HN 0.951 nan 8.190 nan 0.000 0.452 37 Q N 3.565 123.483 119.800 0.195 0.000 2.333 37 Q HA 0.605 4.945 4.340 0.001 0.000 0.267 37 Q C -1.431 174.664 176.000 0.158 0.000 1.012 37 Q CA -0.816 55.083 55.803 0.160 0.000 0.824 37 Q CB 2.040 30.856 28.738 0.130 0.000 1.290 37 Q HN 0.681 nan 8.270 nan 0.000 0.449 38 L N 4.281 125.589 121.223 0.143 0.000 2.312 38 L HA 0.480 4.821 4.340 0.001 0.000 0.281 38 L C -1.332 175.656 176.870 0.196 0.000 1.070 38 L CA 0.057 55.013 54.840 0.193 0.000 0.805 38 L CB 1.135 43.310 42.059 0.193 0.000 1.174 38 L HN 0.650 nan 8.230 nan 0.000 0.434 39 N N 4.505 123.339 118.700 0.223 0.000 2.314 39 N HA 0.594 5.334 4.740 0.001 0.000 0.294 39 N C -1.208 174.355 175.510 0.089 0.000 1.029 39 N CA -0.505 52.633 53.050 0.146 0.000 0.845 39 N CB 2.047 40.599 38.487 0.107 0.000 1.321 39 N HN 0.703 nan 8.380 nan 0.000 0.481 40 A N 1.920 124.713 122.820 -0.045 0.000 2.249 40 A HA 0.537 4.858 4.320 0.001 0.000 0.314 40 A C -0.286 177.158 177.584 -0.234 0.000 1.290 40 A CA -0.551 51.261 52.037 -0.374 0.000 0.893 40 A CB 0.370 19.178 19.000 -0.320 0.000 1.165 40 A HN 0.409 nan 8.150 nan 0.000 0.530 41 V N 6.099 125.859 119.914 -0.258 0.000 2.409 41 V HA 0.487 4.607 4.120 0.001 0.000 0.291 41 V C -2.178 173.832 176.094 -0.140 0.000 1.020 41 V CA -1.208 61.011 62.300 -0.137 0.000 0.848 41 V CB 1.543 33.318 31.823 -0.079 0.000 0.990 41 V HN 0.869 nan 8.190 nan 0.000 0.430 47 I N 3.002 123.508 120.570 -0.106 0.000 2.362 47 I HA 0.451 4.621 4.170 0.001 0.000 0.289 47 I C -0.544 175.437 176.117 -0.227 0.000 0.994 47 I CA -1.044 60.143 61.300 -0.189 0.000 1.158 47 I CB 1.298 39.172 38.000 -0.211 0.000 1.315 47 I HN 0.069 nan 8.210 nan 0.000 0.451 48 R N 5.202 125.541 120.500 -0.268 0.000 2.740 48 R HA 0.549 4.890 4.340 0.001 0.000 0.282 48 R C -1.356 174.749 176.300 -0.325 0.000 0.969 48 R CA -0.995 54.984 56.100 -0.203 0.000 0.918 48 R CB 1.940 32.200 30.300 -0.065 0.000 1.175 48 R HN 0.378 nan 8.270 nan 0.000 0.464 49 Y N -0.317 119.933 120.300 -0.084 0.000 2.457 49 Y HA 0.471 5.021 4.550 0.000 0.000 0.333 49 Y C 0.918 176.976 175.900 0.264 0.000 1.119 49 Y CA -0.044 58.064 58.100 0.014 0.000 1.143 49 Y CB 2.043 40.418 38.460 -0.141 0.000 1.230 49 Y HN 0.724 nan 8.280 nan 0.000 0.469 53 I N -0.793 119.569 120.570 -0.347 0.000 2.648 53 I HA 0.849 5.019 4.170 0.001 0.000 0.304 53 I C -0.762 174.900 176.117 -0.759 0.000 1.009 53 I CA -1.001 60.110 61.300 -0.316 0.000 1.114 53 I CB 1.831 39.746 38.000 -0.142 0.000 1.293 53 I HN 0.737 nan 8.210 nan 0.000 0.449 54 H N 2.492 121.512 119.070 -0.083 0.000 2.996 54 H HA 0.354 4.910 4.556 0.001 0.000 0.368 54 H C -0.970 174.347 175.328 -0.019 0.000 1.185 54 H CA -0.804 55.150 56.048 -0.157 0.000 1.160 54 H CB 2.225 31.717 29.762 -0.450 0.000 1.820 54 H HN 0.819 nan 8.280 nan 0.000 0.547 55 S N 0.502 116.260 115.700 0.097 0.000 2.562 55 S HA 0.018 4.488 4.470 0.001 0.000 0.275 55 S C 1.256 176.005 174.600 0.249 0.000 1.281 55 S CA -0.727 57.550 58.200 0.129 0.000 1.045 55 S CB 2.039 65.281 63.200 0.070 0.000 0.962 55 S HN 0.825 nan 8.310 nan 0.000 0.503 56 Q N 2.271 122.193 119.800 0.203 0.000 2.224 56 Q HA -0.206 4.134 4.340 0.001 0.000 0.203 56 Q C 1.026 177.116 176.000 0.151 0.000 0.970 56 Q CA 1.777 57.693 55.803 0.188 0.000 0.865 56 Q CB -0.419 28.372 28.738 0.089 0.000 0.922 56 Q HN 0.899 nan 8.270 nan 0.000 0.445 57 N N -0.186 118.586 118.700 0.120 0.000 2.409 57 N HA -0.030 4.711 4.740 0.001 0.000 0.174 57 N C 0.036 175.603 175.510 0.095 0.000 1.037 57 N CA 0.247 53.349 53.050 0.085 0.000 0.898 57 N CB 0.036 38.556 38.487 0.054 0.000 1.010 57 N HN 0.177 nan 8.380 nan 0.000 0.445 58 N N 0.294 119.061 118.700 0.111 0.000 2.844 58 N HA 0.120 4.861 4.740 0.001 0.000 0.268 58 N C -0.598 174.991 175.510 0.133 0.000 1.574 58 N CA -0.307 52.803 53.050 0.100 0.000 0.838 58 N CB 0.455 38.974 38.487 0.054 0.000 1.177 58 N HN 0.004 nan 8.380 nan 0.000 0.495 59 F N 1.899 121.874 119.950 0.041 0.000 2.171 59 F HA -0.016 4.512 4.527 0.001 0.000 0.300 59 F C 2.025 177.873 175.800 0.081 0.000 1.090 59 F CA 1.425 59.459 58.000 0.056 0.000 1.293 59 F CB 0.479 39.484 39.000 0.009 0.000 1.013 59 F HN 0.111 nan 8.300 nan 0.000 0.486 60 R N 0.762 121.306 120.500 0.073 0.000 2.246 60 R HA 0.115 4.455 4.340 0.001 0.000 0.199 60 R C 0.439 176.731 176.300 -0.013 0.000 0.984 60 R CA 0.332 56.432 56.100 0.000 0.000 1.015 60 R CB -0.407 29.933 30.300 0.067 0.000 0.930 60 R HN 0.283 nan 8.270 nan 0.000 0.475 61 K N 1.010 121.410 120.400 -0.000 0.000 2.109 61 K HA 0.151 4.471 4.320 0.001 0.000 0.243 61 K C 0.230 176.810 176.600 -0.033 0.000 1.006 61 K CA -0.565 55.717 56.287 -0.008 0.000 0.917 61 K CB 0.896 33.400 32.500 0.006 0.000 1.081 61 K HN -0.112 nan 8.250 nan 0.000 0.468 62 Q N 1.778 121.555 119.800 -0.039 0.000 2.337 62 Q HA 0.053 4.393 4.340 0.001 0.000 0.270 62 Q C -0.449 175.515 176.000 -0.060 0.000 1.002 62 Q CA -0.055 55.710 55.803 -0.064 0.000 0.888 62 Q CB 0.535 29.241 28.738 -0.053 0.000 1.222 62 Q HN 0.480 nan 8.270 nan 0.000 0.400 63 I N 3.011 123.528 120.570 -0.089 0.000 2.618 63 I HA 0.171 4.341 4.170 0.001 0.000 0.284 63 I C 0.089 176.181 176.117 -0.043 0.000 1.146 63 I CA 0.328 61.590 61.300 -0.063 0.000 1.425 63 I CB 0.517 38.466 38.000 -0.084 0.000 1.383 63 I HN 0.689 nan 8.210 nan 0.000 0.562 64 G N 8.314 117.100 108.800 -0.023 0.000 2.377 64 G HA2 0.484 4.445 3.960 0.001 0.000 0.316 64 G HA3 0.484 4.445 3.960 0.001 0.000 0.316 64 G C -0.403 174.490 174.900 -0.012 0.000 1.115 64 G CA -0.610 44.480 45.100 -0.017 0.000 0.952 64 G HN 0.621 nan 8.290 nan 0.000 0.441 65 I N 2.016 122.577 120.570 -0.015 0.000 2.581 65 I HA 0.378 4.548 4.170 0.001 0.000 0.288 65 I C 1.118 177.232 176.117 -0.005 0.000 1.047 65 I CA -0.060 61.234 61.300 -0.010 0.000 1.374 65 I CB 1.714 39.706 38.000 -0.014 0.000 1.423 65 I HN 0.581 nan 8.210 nan 0.000 0.549 66 T N 1.543 116.096 114.554 -0.002 0.000 2.858 66 T HA 0.451 4.801 4.350 0.001 0.000 0.285 66 T C -2.289 172.412 174.700 0.001 0.000 1.052 66 T CA -1.728 60.372 62.100 0.000 0.000 1.009 66 T CB 1.717 70.587 68.868 0.002 0.000 1.241 66 T HN 0.209 nan 8.240 nan 0.000 0.542 67 P HA -0.080 nan 4.420 nan 0.000 0.218 67 P C 1.532 178.835 177.300 0.004 0.000 1.149 67 P CA 1.150 64.252 63.100 0.002 0.000 0.817 67 P CB -0.168 31.533 31.700 0.002 0.000 0.785 68 Q N -0.583 119.220 119.800 0.005 0.000 2.439 68 Q HA -0.145 4.195 4.340 0.001 0.000 0.211 68 Q C 0.857 176.861 176.000 0.007 0.000 0.978 68 Q CA 1.279 57.085 55.803 0.006 0.000 0.897 68 Q CB -0.841 27.901 28.738 0.007 0.000 0.956 68 Q HN 0.214 nan 8.270 nan 0.000 0.483 69 D N 0.641 121.045 120.400 0.006 0.000 2.349 69 D HA 0.103 4.743 4.640 0.001 0.000 0.224 69 D C 1.512 177.817 176.300 0.007 0.000 1.029 69 D CA 0.703 54.707 54.000 0.007 0.000 0.879 69 D CB 0.221 41.024 40.800 0.004 0.000 0.906 69 D HN 0.453 nan 8.370 nan 0.000 0.528 70 A N 1.406 124.230 122.820 0.007 0.000 1.892 70 A HA -0.228 4.092 4.320 0.001 0.000 0.218 70 A C 2.089 179.679 177.584 0.011 0.000 1.188 70 A CA 1.287 53.329 52.037 0.008 0.000 0.631 70 A CB -0.186 18.818 19.000 0.007 0.000 0.822 70 A HN 0.033 nan 8.150 nan 0.000 0.447 71 E N 0.140 120.347 120.200 0.012 0.000 2.072 71 E HA -0.157 4.194 4.350 0.001 0.000 0.191 71 E C 1.621 178.232 176.600 0.019 0.000 0.985 71 E CA 1.255 57.664 56.400 0.015 0.000 0.801 71 E CB -0.502 29.207 29.700 0.014 0.000 0.750 71 E HN 0.571 nan 8.360 nan 0.000 0.452 72 D N 0.770 121.179 120.400 0.016 0.000 2.104 72 D HA -0.141 4.499 4.640 0.001 0.000 0.194 72 D C 2.170 178.482 176.300 0.020 0.000 0.994 72 D CA 0.734 54.744 54.000 0.017 0.000 0.830 72 D CB -0.306 40.501 40.800 0.013 0.000 0.959 72 D HN 0.153 nan 8.370 nan 0.000 0.452 73 L N 0.397 121.630 121.223 0.017 0.000 2.083 73 L HA -0.147 4.193 4.340 0.001 0.000 0.209 73 L C 2.316 179.204 176.870 0.030 0.000 1.083 73 L CA 1.093 55.944 54.840 0.019 0.000 0.752 73 L CB -0.238 41.827 42.059 0.011 0.000 0.899 73 L HN 0.005 nan 8.230 nan 0.000 0.433 74 K N 0.152 120.570 120.400 0.029 0.000 2.057 74 K HA -0.129 4.192 4.320 0.001 0.000 0.206 74 K C 2.075 178.707 176.600 0.052 0.000 1.050 74 K CA 1.110 57.418 56.287 0.035 0.000 0.935 74 K CB -0.181 32.335 32.500 0.027 0.000 0.715 74 K HN 0.258 nan 8.250 nan 0.000 0.439 75 L N 0.728 121.983 121.223 0.054 0.000 2.141 75 L HA -0.131 4.209 4.340 0.001 0.000 0.209 75 L C 2.278 179.218 176.870 0.116 0.000 1.094 75 L CA 0.895 55.781 54.840 0.075 0.000 0.763 75 L CB -0.332 41.760 42.059 0.054 0.000 0.908 75 L HN 0.147 nan 8.230 nan 0.000 0.437 76 I N -0.168 120.455 120.570 0.089 0.000 2.252 76 I HA -0.244 3.927 4.170 0.001 0.000 0.245 76 I C 2.812 179.041 176.117 0.188 0.000 1.102 76 I CA 1.047 62.421 61.300 0.122 0.000 1.385 76 I CB -0.419 37.619 38.000 0.062 0.000 1.064 76 I HN 0.179 nan 8.210 nan 0.000 0.414 77 A N 0.651 123.540 122.820 0.115 0.000 1.883 77 A HA -0.248 4.072 4.320 0.001 0.000 0.217 77 A C 2.200 179.846 177.584 0.103 0.000 1.186 77 A CA 1.852 53.944 52.037 0.092 0.000 0.624 77 A CB -0.653 18.378 19.000 0.052 0.000 0.822 77 A HN 0.441 nan 8.150 nan 0.000 0.444 78 E N -1.397 118.868 120.200 0.108 0.000 2.110 78 E HA -0.191 4.159 4.350 0.001 0.000 0.193 78 E C 1.748 178.427 176.600 0.130 0.000 0.988 78 E CA 1.414 57.870 56.400 0.093 0.000 0.804 78 E CB -0.292 29.456 29.700 0.081 0.000 0.745 78 E HN 0.776 nan 8.360 nan 0.000 0.458 79 F N 1.285 121.284 119.950 0.081 0.000 2.146 79 F HA -0.121 4.406 4.527 0.000 0.000 0.298 79 F C 1.808 177.731 175.800 0.204 0.000 1.096 79 F CA 1.042 59.139 58.000 0.162 0.000 1.275 79 F CB -0.049 39.047 39.000 0.158 0.000 1.008 79 F HN -0.104 nan 8.300 nan 0.000 0.480 80 L N 0.365 121.670 121.223 0.137 0.000 2.017 80 L HA -0.206 4.134 4.340 0.001 0.000 0.208 80 L C 2.445 179.281 176.870 -0.056 0.000 1.073 80 L CA 1.856 56.703 54.840 0.012 0.000 0.745 80 L CB -0.851 41.265 42.059 0.095 0.000 0.894 80 L HN 0.191 nan 8.230 nan 0.000 0.432 81 E N 0.073 120.255 120.200 -0.030 0.000 2.077 81 E HA -0.264 4.087 4.350 0.001 0.000 0.193 81 E C 2.159 178.697 176.600 -0.103 0.000 0.989 81 E CA 1.093 57.466 56.400 -0.045 0.000 0.800 81 E CB -0.037 29.648 29.700 -0.025 0.000 0.746 81 E HN 0.332 nan 8.360 nan 0.000 0.452 82 K N 0.206 120.501 120.400 -0.174 0.000 2.097 82 K HA -0.158 4.162 4.320 0.001 0.000 0.206 82 K C 0.961 177.266 176.600 -0.493 0.000 1.049 82 K CA 1.287 57.368 56.287 -0.342 0.000 0.933 82 K CB 0.042 32.289 32.500 -0.422 0.000 0.717 82 K HN 0.184 nan 8.250 nan 0.000 0.442 83 Y N -0.105 120.046 120.300 -0.249 0.000 2.507 83 Y HA 0.141 4.691 4.550 0.000 0.000 0.254 83 Y C 2.166 178.053 175.900 -0.022 0.000 1.171 83 Y CA -0.152 57.851 58.100 -0.161 0.000 1.238 83 Y CB 0.664 38.925 38.460 -0.333 0.000 1.148 83 Y HN 0.088 nan 8.280 nan 0.000 0.525 84 S N 0.510 116.244 115.700 0.057 0.000 2.359 84 S HA -0.225 4.246 4.470 0.001 0.000 0.222 84 S C 1.754 176.415 174.600 0.102 0.000 1.038 84 S CA 2.301 60.542 58.200 0.068 0.000 1.051 84 S CB -0.223 62.986 63.200 0.016 0.000 0.944 84 S HN 0.460 nan 8.310 nan 0.000 0.433 85 D N 0.211 120.662 120.400 0.086 0.000 2.097 85 D HA -0.091 4.550 4.640 0.001 0.000 0.195 85 D C 1.646 178.031 176.300 0.142 0.000 0.989 85 D CA 1.104 55.159 54.000 0.092 0.000 0.827 85 D CB -0.644 40.198 40.800 0.069 0.000 0.966 85 D HN 0.498 nan 8.370 nan 0.000 0.456 86 F N 1.712 121.689 119.950 0.046 0.000 2.065 86 F HA -0.196 4.332 4.527 0.001 0.000 0.298 86 F C 2.215 178.077 175.800 0.104 0.000 1.112 86 F CA 1.328 59.364 58.000 0.061 0.000 1.212 86 F CB -0.566 38.468 39.000 0.056 0.000 0.975 86 F HN -0.120 nan 8.300 nan 0.000 0.476 87 L N 0.264 121.489 121.223 0.004 0.000 2.083 87 L HA -0.263 4.078 4.340 0.001 0.000 0.209 87 L C 2.119 178.969 176.870 -0.034 0.000 1.083 87 L CA 1.382 56.177 54.840 -0.076 0.000 0.752 87 L CB -0.842 41.373 42.059 0.260 0.000 0.899 87 L HN 0.211 nan 8.230 nan 0.000 0.433 88 N N -0.422 118.314 118.700 0.060 0.000 2.459 88 N HA -0.121 4.620 4.740 0.001 0.000 0.181 88 N C 1.550 177.053 175.510 -0.012 0.000 1.046 88 N CA 0.789 53.880 53.050 0.069 0.000 0.904 88 N CB 0.025 38.569 38.487 0.096 0.000 0.964 88 N HN 0.372 nan 8.380 nan 0.000 0.444 89 E N -0.908 119.258 120.200 -0.056 0.000 2.400 89 E HA -0.024 4.326 4.350 0.001 0.000 0.195 89 E C 0.989 177.519 176.600 -0.117 0.000 1.012 89 E CA 0.245 56.611 56.400 -0.058 0.000 0.875 89 E CB 0.057 29.756 29.700 -0.000 0.000 0.859 89 E HN 0.445 nan 8.360 nan 0.000 0.498 90 Y N 0.610 120.655 120.300 -0.426 0.000 2.522 90 Y HA 0.064 4.614 4.550 0.000 0.000 0.277 90 Y C 0.860 176.529 175.900 -0.385 0.000 1.104 90 Y CA 0.055 57.847 58.100 -0.513 0.000 1.260 90 Y CB 0.848 38.641 38.460 -1.113 0.000 1.151 90 Y HN -0.166 nan 8.280 nan 0.000 0.539 91 V N -1.947 117.768 119.914 -0.332 0.000 3.141 91 V HA 0.626 4.746 4.120 0.001 0.000 0.312 91 V C -1.206 174.693 176.094 -0.325 0.000 1.157 91 V CA -1.269 60.809 62.300 -0.370 0.000 1.041 91 V CB 2.078 33.529 31.823 -0.620 0.000 1.071 91 V HN -0.253 nan 8.190 nan 0.000 0.441 92 K N 1.651 121.914 120.400 -0.228 0.000 2.182 92 K HA 0.618 4.938 4.320 0.001 0.000 0.262 92 K C -1.134 175.326 176.600 -0.233 0.000 0.957 92 K CA -0.208 55.979 56.287 -0.166 0.000 0.842 92 K CB 1.673 34.136 32.500 -0.061 0.000 1.099 92 K HN 0.674 nan 8.250 nan 0.000 0.438 93 F N -0.008 119.995 119.950 0.090 0.000 2.380 93 F HA 0.194 4.722 4.527 0.001 0.000 0.319 93 F C 1.638 177.473 175.800 0.059 0.000 1.113 93 F CA -0.297 57.763 58.000 0.099 0.000 1.056 93 F CB 0.672 39.722 39.000 0.082 0.000 1.289 93 F HN 0.284 nan 8.300 nan 0.000 0.515 94 T N 2.542 117.271 114.554 0.291 0.000 2.916 94 T HA 0.220 4.570 4.350 0.001 0.000 0.303 94 T C -1.809 172.964 174.700 0.121 0.000 1.025 94 T CA -1.146 61.043 62.100 0.148 0.000 1.142 94 T CB 0.023 68.969 68.868 0.130 0.000 0.947 94 T HN 0.295 nan 8.240 nan 0.000 0.544 95 P HA 0.000 nan 4.420 nan 0.000 0.216 95 P CA 0.000 63.133 63.100 0.054 0.000 0.800 95 P CB 0.000 31.720 31.700 0.034 0.000 0.726