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 3fma_1_A DATA FIRST_RESID 13 DATA SEQUENCE SVESSWRYID TQGQIHGPFT TQXXSQWYIG GYFASTLQIS RLGSTPETLG DATA SEQUENCE INDIFITLGE LXTKLEKYDT DPFTTFDKLH V 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 13 S HA 0.000 nan 4.470 nan 0.000 0.327 13 S C 0.000 174.612 174.600 0.020 0.000 1.055 13 S CA 0.000 58.207 58.200 0.012 0.000 1.107 13 S CB 0.000 63.209 63.200 0.014 0.000 0.593 14 V N 3.051 122.979 119.914 0.022 0.000 2.481 14 V HA 0.601 4.720 4.120 -0.000 0.000 0.286 14 V C 0.391 176.521 176.094 0.059 0.000 1.042 14 V CA -0.382 61.937 62.300 0.032 0.000 0.928 14 V CB 1.545 33.380 31.823 0.020 0.000 0.986 14 V HN 0.967 nan 8.190 nan 0.000 0.462 15 E N 2.437 122.681 120.200 0.074 0.000 2.183 15 E HA 0.460 4.810 4.350 -0.000 0.000 0.271 15 E C -0.535 176.140 176.600 0.125 0.000 0.919 15 E CA -0.452 56.022 56.400 0.123 0.000 0.781 15 E CB 1.602 31.373 29.700 0.119 0.000 1.140 15 E HN 0.708 nan 8.360 nan 0.000 0.402 16 S N 1.389 117.206 115.700 0.194 0.000 2.600 16 S HA 0.272 4.742 4.470 -0.000 0.000 0.265 16 S C -0.562 174.063 174.600 0.041 0.000 1.325 16 S CA -0.531 57.699 58.200 0.051 0.000 1.002 16 S CB 1.261 64.433 63.200 -0.047 0.000 0.921 16 S HN 0.449 nan 8.310 nan 0.000 0.554 17 S N 0.708 116.300 115.700 -0.181 0.000 2.482 17 S HA 0.615 5.085 4.470 -0.000 0.000 0.303 17 S C -1.374 173.069 174.600 -0.263 0.000 1.091 17 S CA -0.665 57.504 58.200 -0.052 0.000 1.057 17 S CB 0.601 63.778 63.200 -0.039 0.000 1.031 17 S HN 0.640 nan 8.310 nan 0.000 0.485 18 W N 1.408 122.733 121.300 0.041 0.000 2.864 18 W HA 0.658 5.318 4.660 0.000 0.000 0.343 18 W C 0.205 176.753 176.519 0.047 0.000 1.109 18 W CA -0.886 56.484 57.345 0.042 0.000 1.192 18 W CB 1.088 30.584 29.460 0.060 0.000 1.426 18 W HN 0.337 nan 8.180 nan 0.000 0.529 19 R N 1.039 121.704 120.500 0.276 0.000 2.892 19 R HA 0.690 5.029 4.340 -0.000 0.000 0.265 19 R C -1.489 175.067 176.300 0.428 0.000 1.025 19 R CA -1.242 54.983 56.100 0.209 0.000 0.982 19 R CB 2.325 32.691 30.300 0.110 0.000 1.185 19 R HN 0.609 nan 8.270 nan 0.000 0.484 20 Y N -1.864 118.650 120.300 0.357 0.000 2.597 20 Y HA 0.626 5.176 4.550 -0.000 0.000 0.340 20 Y C -1.161 174.884 175.900 0.240 0.000 1.097 20 Y CA -1.345 56.944 58.100 0.316 0.000 1.037 20 Y CB 1.090 39.631 38.460 0.136 0.000 1.305 20 Y HN 0.377 nan 8.280 nan 0.000 0.463 21 I N 3.661 124.411 120.570 0.300 0.000 2.339 21 I HA 0.268 4.438 4.170 -0.000 0.000 0.290 21 I C -0.553 175.714 176.117 0.249 0.000 0.994 21 I CA -0.710 60.649 61.300 0.098 0.000 1.191 21 I CB 1.171 39.047 38.000 -0.207 0.000 1.343 21 I HN 0.772 nan 8.210 nan 0.000 0.458 22 D N 2.745 123.322 120.400 0.295 0.000 2.414 22 D HA 0.010 4.649 4.640 -0.000 0.000 0.259 22 D C 1.311 177.678 176.300 0.112 0.000 1.269 22 D CA -0.274 53.874 54.000 0.246 0.000 1.028 22 D CB 0.430 41.413 40.800 0.304 0.000 1.093 22 D HN 0.633 nan 8.370 nan 0.000 0.545 23 T N -3.239 111.364 114.554 0.082 0.000 3.035 23 T HA -0.127 4.223 4.350 -0.000 0.000 0.268 23 T C 1.082 175.800 174.700 0.030 0.000 1.109 23 T CA 0.615 62.740 62.100 0.042 0.000 1.119 23 T CB -0.220 68.666 68.868 0.031 0.000 0.900 23 T HN 0.276 nan 8.240 nan 0.000 0.503 24 Q N 0.718 120.544 119.800 0.043 0.000 2.360 24 Q HA 0.322 4.662 4.340 -0.000 0.000 0.202 24 Q C 1.770 177.772 176.000 0.003 0.000 0.915 24 Q CA 0.605 56.422 55.803 0.024 0.000 0.943 24 Q CB -0.094 28.664 28.738 0.033 0.000 1.064 24 Q HN 0.775 nan 8.270 nan 0.000 0.511 25 G N 1.227 110.027 108.800 -0.000 0.000 2.143 25 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.249 25 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.249 25 G C 0.090 174.950 174.900 -0.068 0.000 0.981 25 G CA 0.473 45.547 45.100 -0.043 0.000 0.665 25 G HN 0.413 nan 8.290 nan 0.000 0.528 26 Q N 0.004 119.775 119.800 -0.047 0.000 2.293 26 Q HA 0.593 4.933 4.340 -0.000 0.000 0.251 26 Q C 0.273 176.144 176.000 -0.215 0.000 0.930 26 Q CA -0.683 55.032 55.803 -0.146 0.000 0.893 26 Q CB 0.446 29.081 28.738 -0.172 0.000 1.215 26 Q HN 0.451 nan 8.270 nan 0.000 0.425 27 I N 4.640 125.034 120.570 -0.293 0.000 2.315 27 I HA 0.244 4.414 4.170 -0.000 0.000 0.291 27 I C -0.074 175.767 176.117 -0.460 0.000 1.006 27 I CA -0.515 60.631 61.300 -0.257 0.000 1.265 27 I CB 0.588 38.513 38.000 -0.125 0.000 1.387 27 I HN 0.522 nan 8.210 nan 0.000 0.475 28 H N 4.548 123.396 119.070 -0.369 0.000 2.529 28 H HA 0.742 5.298 4.556 -0.000 0.000 0.348 28 H C 0.404 175.396 175.328 -0.560 0.000 1.152 28 H CA -0.262 55.520 56.048 -0.443 0.000 1.202 28 H CB 2.185 31.579 29.762 -0.614 0.000 1.562 28 H HN 0.861 nan 8.280 nan 0.000 0.515 29 G N 2.124 110.501 108.800 -0.706 0.000 2.331 29 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.479 29 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.479 29 G C -2.758 171.775 174.900 -0.612 0.000 1.262 29 G CA -1.182 43.230 45.100 -1.147 0.000 1.029 29 G HN 0.513 nan 8.290 nan 0.000 0.487 30 P HA 0.602 nan 4.420 nan 0.000 0.271 30 P C -1.141 175.938 177.300 -0.368 0.000 1.216 30 P CA 0.150 63.068 63.100 -0.303 0.000 0.771 30 P CB 0.315 31.937 31.700 -0.130 0.000 0.864 31 F N 0.154 120.240 119.950 0.226 0.000 2.508 31 F HA 0.328 4.855 4.527 -0.000 0.000 0.325 31 F C 1.369 177.319 175.800 0.251 0.000 1.090 31 F CA -0.680 57.462 58.000 0.236 0.000 0.945 31 F CB 1.210 40.429 39.000 0.365 0.000 1.156 31 F HN 0.220 nan 8.300 nan 0.000 0.463 32 T N -2.110 112.656 114.554 0.354 0.000 2.860 32 T HA 0.118 4.468 4.350 -0.000 0.000 0.299 32 T C 1.165 176.034 174.700 0.281 0.000 1.045 32 T CA -0.267 62.007 62.100 0.290 0.000 1.071 32 T CB 0.886 69.851 68.868 0.162 0.000 0.985 32 T HN 0.647 nan 8.240 nan 0.000 0.537 33 T N 0.855 115.639 114.554 0.383 0.000 2.624 33 T HA -0.171 4.179 4.350 -0.000 0.000 0.268 33 T C 1.231 175.966 174.700 0.058 0.000 1.041 33 T CA 1.808 64.075 62.100 0.278 0.000 1.159 33 T CB -0.526 68.621 68.868 0.464 0.000 0.863 33 T HN 0.811 nan 8.240 nan 0.000 0.434 38 Q N 0.349 120.119 119.800 -0.051 0.000 2.077 38 Q HA -0.146 4.194 4.340 -0.000 0.000 0.206 38 Q C 1.543 177.540 176.000 -0.005 0.000 0.989 38 Q CA 2.340 58.088 55.803 -0.091 0.000 0.853 38 Q CB -0.203 28.374 28.738 -0.268 0.000 0.907 38 Q HN 0.661 nan 8.270 nan 0.000 0.418 39 W N -0.424 120.795 121.300 -0.134 0.000 2.358 39 W HA -0.191 4.469 4.660 -0.000 0.000 0.303 39 W C 2.105 178.385 176.519 -0.398 0.000 1.208 39 W CA 0.719 57.861 57.345 -0.339 0.000 1.274 39 W CB -1.182 27.824 29.460 -0.756 0.000 1.138 39 W HN 0.279 nan 8.180 nan 0.000 0.515 40 Y N 0.797 121.064 120.300 -0.055 0.000 2.070 40 Y HA -0.267 4.282 4.550 -0.000 0.000 0.280 40 Y C 2.451 178.361 175.900 0.016 0.000 1.148 40 Y CA 2.418 60.577 58.100 0.098 0.000 1.125 40 Y CB -0.842 37.841 38.460 0.370 0.000 0.975 40 Y HN -0.214 nan 8.280 nan 0.000 0.492 41 I N -0.168 120.561 120.570 0.265 0.000 2.361 41 I HA -0.248 3.922 4.170 -0.000 0.000 0.251 41 I C 2.535 178.649 176.117 -0.006 0.000 1.133 41 I CA 1.331 62.721 61.300 0.150 0.000 1.413 41 I CB -0.892 37.197 38.000 0.149 0.000 1.073 41 I HN 0.394 nan 8.210 nan 0.000 0.424 42 G N 0.134 108.936 108.800 0.004 0.000 2.509 42 G HA2 0.026 3.986 3.960 -0.000 0.000 0.218 42 G HA3 0.026 3.986 3.960 -0.000 0.000 0.218 42 G C 1.374 176.000 174.900 -0.457 0.000 1.124 42 G CA 0.658 45.705 45.100 -0.087 0.000 0.776 42 G HN 0.595 nan 8.290 nan 0.000 0.547 43 G N -1.431 107.121 108.800 -0.412 0.000 2.142 43 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.225 43 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.225 43 G C 0.581 175.164 174.900 -0.529 0.000 1.015 43 G CA 0.503 45.319 45.100 -0.473 0.000 0.716 43 G HN 0.419 nan 8.290 nan 0.000 0.508 44 Y N -0.999 119.061 120.300 -0.399 0.000 2.503 44 Y HA 0.445 4.995 4.550 -0.000 0.000 0.278 44 Y C 1.239 176.950 175.900 -0.315 0.000 1.111 44 Y CA -0.111 57.733 58.100 -0.427 0.000 1.270 44 Y CB 0.307 38.389 38.460 -0.630 0.000 1.063 44 Y HN 0.257 nan 8.280 nan 0.000 0.548 45 F N 0.596 120.492 119.950 -0.090 0.000 2.410 45 F HA 0.575 5.102 4.527 -0.000 0.000 0.349 45 F C 0.561 176.288 175.800 -0.123 0.000 1.117 45 F CA -2.271 55.662 58.000 -0.112 0.000 1.104 45 F CB 0.252 39.238 39.000 -0.023 0.000 1.122 45 F HN -0.197 nan 8.300 nan 0.000 0.483 46 A N 1.804 124.697 122.820 0.121 0.000 2.340 46 A HA 0.432 4.752 4.320 -0.000 0.000 0.268 46 A C 1.060 178.676 177.584 0.053 0.000 1.100 46 A CA 0.004 52.068 52.037 0.045 0.000 0.803 46 A CB 0.202 19.217 19.000 0.025 0.000 1.043 46 A HN 0.847 nan 8.150 nan 0.000 0.488 47 S N 0.774 116.497 115.700 0.038 0.000 2.442 47 S HA -0.173 4.297 4.470 -0.000 0.000 0.236 47 S C 1.483 176.106 174.600 0.038 0.000 1.007 47 S CA 1.709 59.937 58.200 0.046 0.000 0.965 47 S CB -0.891 62.336 63.200 0.045 0.000 0.773 47 S HN 1.077 nan 8.310 nan 0.000 0.504 48 T N -0.171 114.402 114.554 0.032 0.000 3.085 48 T HA 0.211 4.561 4.350 -0.000 0.000 0.263 48 T C 0.544 175.263 174.700 0.032 0.000 1.127 48 T CA -0.277 61.840 62.100 0.030 0.000 1.103 48 T CB -0.650 68.231 68.868 0.023 0.000 0.921 48 T HN 0.298 nan 8.240 nan 0.000 0.510 49 L N 2.728 123.967 121.223 0.027 0.000 2.534 49 L HA 0.180 4.520 4.340 -0.000 0.000 0.271 49 L C 0.058 176.961 176.870 0.054 0.000 1.178 49 L CA 0.136 54.987 54.840 0.018 0.000 0.907 49 L CB 0.081 42.106 42.059 -0.057 0.000 1.164 49 L HN 0.234 nan 8.230 nan 0.000 0.482 50 Q N 5.612 125.468 119.800 0.094 0.000 2.293 50 Q HA 0.420 4.760 4.340 -0.000 0.000 0.263 50 Q C -0.592 175.605 176.000 0.329 0.000 1.002 50 Q CA -0.114 55.795 55.803 0.178 0.000 0.910 50 Q CB 0.862 29.652 28.738 0.086 0.000 1.185 50 Q HN 0.671 nan 8.270 nan 0.000 0.401 51 I N -1.331 119.467 120.570 0.380 0.000 3.002 51 I HA 0.771 4.940 4.170 -0.000 0.000 0.310 51 I C -0.573 175.736 176.117 0.320 0.000 1.087 51 I CA -0.863 60.691 61.300 0.424 0.000 1.017 51 I CB 2.427 40.618 38.000 0.318 0.000 1.226 51 I HN 0.304 nan 8.210 nan 0.000 0.443 52 S N 1.844 117.650 115.700 0.176 0.000 2.572 52 S HA 0.518 4.988 4.470 -0.000 0.000 0.274 52 S C -1.083 173.446 174.600 -0.119 0.000 1.150 52 S CA -0.817 57.261 58.200 -0.203 0.000 0.944 52 S CB 1.197 63.815 63.200 -0.970 0.000 1.071 52 S HN 0.814 nan 8.310 nan 0.000 0.479 53 R N 4.318 124.587 120.500 -0.384 0.000 2.298 53 R HA 0.357 4.697 4.340 -0.000 0.000 0.310 53 R C -0.815 175.172 176.300 -0.522 0.000 1.068 53 R CA -0.349 55.234 56.100 -0.862 0.000 0.957 53 R CB 0.072 29.688 30.300 -1.141 0.000 1.003 53 R HN 0.726 nan 8.270 nan 0.000 0.454 54 L N 2.850 123.791 121.223 -0.470 0.000 2.367 54 L HA 0.180 4.520 4.340 -0.000 0.000 0.275 54 L C 1.499 178.234 176.870 -0.226 0.000 1.129 54 L CA -0.108 54.559 54.840 -0.288 0.000 0.839 54 L CB 1.180 43.108 42.059 -0.218 0.000 1.133 54 L HN 0.765 nan 8.230 nan 0.000 0.453 55 G N 1.229 109.931 108.800 -0.164 0.000 3.084 55 G HA2 0.008 3.968 3.960 -0.000 0.000 0.254 55 G HA3 0.008 3.968 3.960 -0.000 0.000 0.254 55 G C 1.090 175.943 174.900 -0.080 0.000 0.834 55 G CA 0.317 45.353 45.100 -0.107 0.000 1.999 55 G HN 0.808 nan 8.290 nan 0.000 0.611 56 S N -0.355 115.294 115.700 -0.085 0.000 2.436 56 S HA 0.057 4.527 4.470 -0.000 0.000 0.228 56 S C 1.255 175.833 174.600 -0.036 0.000 1.014 56 S CA 0.821 58.986 58.200 -0.058 0.000 0.950 56 S CB -0.008 63.156 63.200 -0.060 0.000 0.784 56 S HN 0.705 nan 8.310 nan 0.000 0.504 57 T N -1.745 112.792 114.554 -0.028 0.000 2.841 57 T HA 0.696 5.046 4.350 -0.000 0.000 0.296 57 T C -3.493 171.203 174.700 -0.006 0.000 1.166 57 T CA -2.026 60.066 62.100 -0.014 0.000 1.007 57 T CB 1.209 70.072 68.868 -0.008 0.000 1.253 57 T HN -0.109 nan 8.240 nan 0.000 0.511 58 P HA 0.509 nan 4.420 nan 0.000 0.272 58 P C -0.980 176.328 177.300 0.013 0.000 1.240 58 P CA -0.109 62.994 63.100 0.004 0.000 0.791 58 P CB 0.271 31.971 31.700 0.000 0.000 0.978 59 E N -2.399 117.820 120.200 0.032 0.000 2.375 59 E HA 0.360 4.710 4.350 -0.000 0.000 0.280 59 E C -0.240 176.399 176.600 0.065 0.000 0.972 59 E CA -0.821 55.602 56.400 0.040 0.000 0.782 59 E CB 0.031 29.808 29.700 0.129 0.000 1.229 59 E HN 0.255 nan 8.360 nan 0.000 0.439 60 T N -0.577 114.031 114.554 0.090 0.000 3.081 60 T HA 0.064 4.414 4.350 -0.000 0.000 0.250 60 T C 1.155 175.919 174.700 0.106 0.000 1.100 60 T CA 0.273 62.456 62.100 0.137 0.000 1.038 60 T CB -0.036 68.937 68.868 0.175 0.000 0.962 60 T HN 0.319 nan 8.240 nan 0.000 0.516 61 L N 1.652 122.856 121.223 -0.030 0.000 2.162 61 L HA 0.476 4.816 4.340 -0.000 0.000 0.205 61 L C 1.411 178.270 176.870 -0.018 0.000 1.086 61 L CA 1.579 56.312 54.840 -0.177 0.000 0.778 61 L CB -0.509 41.356 42.059 -0.324 0.000 0.928 61 L HN 0.579 nan 8.230 nan 0.000 0.446 62 G N 0.134 108.957 108.800 0.039 0.000 2.742 62 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.257 62 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.257 62 G C 0.390 175.292 174.900 0.004 0.000 1.143 62 G CA 0.293 45.406 45.100 0.023 0.000 1.064 62 G HN 0.703 nan 8.290 nan 0.000 0.529 63 I N -3.907 116.663 120.570 -0.001 0.000 4.541 63 I HA 0.350 4.520 4.170 -0.000 0.000 0.337 63 I C 0.366 176.412 176.117 -0.119 0.000 1.338 63 I CA -0.768 60.490 61.300 -0.071 0.000 1.244 63 I CB 0.172 38.090 38.000 -0.135 0.000 1.417 63 I HN 0.028 nan 8.210 nan 0.000 0.501 64 N N 3.615 122.268 118.700 -0.078 0.000 2.294 64 N HA -0.090 4.650 4.740 -0.000 0.000 0.263 64 N C 0.263 175.689 175.510 -0.139 0.000 1.281 64 N CA 1.311 54.294 53.050 -0.111 0.000 0.846 64 N CB -0.075 38.376 38.487 -0.060 0.000 1.061 64 N HN 0.353 nan 8.380 nan 0.000 0.478 65 D N -1.062 119.216 120.400 -0.202 0.000 3.070 65 D HA -0.234 4.406 4.640 -0.000 0.000 0.220 65 D C 0.332 176.492 176.300 -0.233 0.000 1.176 65 D CA 0.796 54.664 54.000 -0.220 0.000 0.924 65 D CB -1.510 39.206 40.800 -0.140 0.000 1.124 65 D HN 0.647 nan 8.370 nan 0.000 0.411 66 I N -3.128 117.312 120.570 -0.217 0.000 2.664 66 I HA 0.577 4.747 4.170 -0.000 0.000 0.308 66 I C -0.226 175.753 176.117 -0.231 0.000 0.984 66 I CA -0.916 60.295 61.300 -0.149 0.000 1.213 66 I CB 0.789 38.756 38.000 -0.055 0.000 1.379 66 I HN -0.340 nan 8.210 nan 0.000 0.501 67 F N 5.422 125.378 119.950 0.010 0.000 2.385 67 F HA 0.615 5.142 4.527 -0.000 0.000 0.360 67 F C 0.169 175.986 175.800 0.027 0.000 1.122 67 F CA -0.530 57.487 58.000 0.028 0.000 1.090 67 F CB 1.344 40.362 39.000 0.030 0.000 1.150 67 F HN 0.399 nan 8.300 nan 0.000 0.472 68 I N -0.482 120.223 120.570 0.225 0.000 2.934 68 I HA 0.649 4.819 4.170 -0.000 0.000 0.306 68 I C -0.113 176.088 176.117 0.141 0.000 1.110 68 I CA -1.139 60.245 61.300 0.139 0.000 1.019 68 I CB 2.059 40.103 38.000 0.072 0.000 1.227 68 I HN 0.459 nan 8.210 nan 0.000 0.434 69 T N 0.905 115.516 114.554 0.094 0.000 2.900 69 T HA 0.144 4.493 4.350 -0.000 0.000 0.307 69 T C 0.895 175.627 174.700 0.054 0.000 1.065 69 T CA -0.537 61.608 62.100 0.074 0.000 1.105 69 T CB 1.332 70.232 68.868 0.053 0.000 0.979 69 T HN 0.705 nan 8.240 nan 0.000 0.544 70 L N 2.700 123.947 121.223 0.040 0.000 2.042 70 L HA 0.123 4.463 4.340 -0.000 0.000 0.210 70 L C 2.546 179.415 176.870 -0.001 0.000 1.076 70 L CA 2.477 57.318 54.840 0.002 0.000 0.749 70 L CB -1.442 40.631 42.059 0.023 0.000 0.893 70 L HN 0.978 nan 8.230 nan 0.000 0.432 71 G N -1.382 107.436 108.800 0.029 0.000 2.442 71 G HA2 -0.306 3.653 3.960 -0.000 0.000 0.219 71 G HA3 -0.306 3.653 3.960 -0.000 0.000 0.219 71 G C 1.549 176.469 174.900 0.033 0.000 1.141 71 G CA 0.811 45.934 45.100 0.038 0.000 0.763 71 G HN 0.549 nan 8.290 nan 0.000 0.554 72 E N -0.679 119.538 120.200 0.028 0.000 2.112 72 E HA 0.031 4.381 4.350 -0.000 0.000 0.190 72 E C 1.410 178.020 176.600 0.016 0.000 0.979 72 E CA -0.453 55.964 56.400 0.027 0.000 0.814 72 E CB -0.092 29.628 29.700 0.033 0.000 0.762 72 E HN 0.292 nan 8.360 nan 0.000 0.460 76 K N 1.193 121.618 120.400 0.041 0.000 2.103 76 K HA 0.337 4.657 4.320 -0.000 0.000 0.204 76 K C 2.002 178.639 176.600 0.061 0.000 1.052 76 K CA 1.283 57.592 56.287 0.037 0.000 0.945 76 K CB -0.219 32.292 32.500 0.017 0.000 0.722 76 K HN 0.335 nan 8.250 nan 0.000 0.443 77 L N 0.669 121.945 121.223 0.087 0.000 2.156 77 L HA -0.109 4.230 4.340 -0.000 0.000 0.208 77 L C 0.708 177.654 176.870 0.125 0.000 1.095 77 L CA 1.025 55.952 54.840 0.146 0.000 0.770 77 L CB -0.253 41.906 42.059 0.166 0.000 0.914 77 L HN 0.279 nan 8.230 nan 0.000 0.439 78 E N -1.061 119.193 120.200 0.091 0.000 3.870 78 E HA -0.294 4.056 4.350 -0.000 0.000 0.329 78 E C 0.342 176.965 176.600 0.038 0.000 0.702 78 E CA 1.191 57.627 56.400 0.061 0.000 1.174 78 E CB -0.801 28.930 29.700 0.052 0.000 1.619 78 E HN 0.385 nan 8.360 nan 0.000 0.441 79 K N -0.323 120.110 120.400 0.055 0.000 2.569 79 K HA 0.394 4.714 4.320 -0.000 0.000 0.259 79 K C -1.771 174.867 176.600 0.063 0.000 0.932 79 K CA -0.773 55.512 56.287 -0.004 0.000 0.833 79 K CB 1.287 33.777 32.500 -0.016 0.000 1.340 79 K HN 0.123 nan 8.250 nan 0.000 0.429 80 Y N 0.364 120.659 120.300 -0.008 0.000 2.545 80 Y HA 0.535 5.085 4.550 -0.000 0.000 0.348 80 Y C -0.004 175.883 175.900 -0.022 0.000 1.002 80 Y CA -1.049 57.030 58.100 -0.034 0.000 1.039 80 Y CB 1.620 40.018 38.460 -0.102 0.000 1.271 80 Y HN 0.598 nan 8.280 nan 0.000 0.467 81 D N 0.593 121.123 120.400 0.217 0.000 2.454 81 D HA -0.042 4.598 4.640 -0.000 0.000 0.247 81 D C 1.680 178.115 176.300 0.226 0.000 1.143 81 D CA 2.745 56.824 54.000 0.131 0.000 0.972 81 D CB 0.076 40.928 40.800 0.087 0.000 1.070 81 D HN 0.799 nan 8.370 nan 0.000 0.433 82 T N -2.762 111.917 114.554 0.209 0.000 2.978 82 T HA 0.185 4.534 4.350 -0.000 0.000 0.248 82 T C 0.124 174.871 174.700 0.080 0.000 1.018 82 T CA 0.203 62.413 62.100 0.183 0.000 1.026 82 T CB 0.477 69.412 68.868 0.112 0.000 1.032 82 T HN 0.351 nan 8.240 nan 0.000 0.485 83 D N 0.091 120.419 120.400 -0.120 0.000 2.706 83 D HA 0.156 4.796 4.640 -0.000 0.000 0.227 83 D C -2.725 173.222 176.300 -0.587 0.000 1.233 83 D CA -1.331 52.249 54.000 -0.700 0.000 0.768 83 D CB 1.564 42.085 40.800 -0.466 0.000 1.490 83 D HN -0.112 nan 8.370 nan 0.000 0.458 84 P HA -0.086 nan 4.420 nan 0.000 0.220 84 P C 1.415 178.429 177.300 -0.477 0.000 1.148 84 P CA 0.889 63.597 63.100 -0.653 0.000 0.803 84 P CB -0.021 31.145 31.700 -0.890 0.000 0.782 85 F N 0.671 120.439 119.950 -0.302 0.000 2.113 85 F HA -0.085 4.442 4.527 -0.000 0.000 0.297 85 F C 2.588 178.451 175.800 0.105 0.000 1.103 85 F CA 1.551 59.390 58.000 -0.267 0.000 1.248 85 F CB -2.162 36.477 39.000 -0.601 0.000 0.999 85 F HN -0.124 nan 8.300 nan 0.000 0.475 86 T N -0.868 113.811 114.554 0.207 0.000 2.746 86 T HA -0.156 4.194 4.350 -0.000 0.000 0.267 86 T C 1.993 176.800 174.700 0.178 0.000 1.039 86 T CA 1.950 64.163 62.100 0.188 0.000 1.142 86 T CB -0.631 68.305 68.868 0.113 0.000 0.866 86 T HN 0.257 nan 8.240 nan 0.000 0.444 87 T N 1.939 116.577 114.554 0.141 0.000 2.708 87 T HA -0.067 4.283 4.350 -0.000 0.000 0.266 87 T C 1.530 176.360 174.700 0.217 0.000 1.037 87 T CA 1.117 63.303 62.100 0.144 0.000 1.146 87 T CB -0.574 68.373 68.868 0.132 0.000 0.865 87 T HN 0.354 nan 8.240 nan 0.000 0.435 88 F N 2.549 122.609 119.950 0.183 0.000 2.043 88 F HA -0.204 4.322 4.527 -0.000 0.000 0.297 88 F C 1.944 177.909 175.800 0.275 0.000 1.121 88 F CA 1.765 59.943 58.000 0.297 0.000 1.199 88 F CB -0.539 38.701 39.000 0.400 0.000 0.968 88 F HN 0.054 nan 8.300 nan 0.000 0.478 89 D N 0.110 120.677 120.400 0.279 0.000 2.149 89 D HA -0.201 4.439 4.640 -0.000 0.000 0.198 89 D C 2.127 178.421 176.300 -0.009 0.000 0.990 89 D CA 1.617 55.685 54.000 0.114 0.000 0.839 89 D CB -0.362 40.601 40.800 0.272 0.000 0.948 89 D HN 0.267 nan 8.370 nan 0.000 0.460 90 K N 0.447 120.862 120.400 0.026 0.000 2.002 90 K HA -0.025 4.294 4.320 -0.000 0.000 0.209 90 K C 1.904 178.442 176.600 -0.103 0.000 1.048 90 K CA 1.080 57.356 56.287 -0.018 0.000 0.930 90 K CB -0.294 32.215 32.500 0.015 0.000 0.714 90 K HN 0.136 nan 8.250 nan 0.000 0.438 91 L N -0.892 120.237 121.223 -0.158 0.000 2.307 91 L HA 0.029 4.369 4.340 -0.000 0.000 0.211 91 L C 1.662 178.157 176.870 -0.624 0.000 1.099 91 L CA 0.533 55.160 54.840 -0.355 0.000 0.816 91 L CB -0.138 41.708 42.059 -0.356 0.000 0.952 91 L HN 0.358 nan 8.230 nan 0.000 0.455 92 H N -1.966 116.894 119.070 -0.349 0.000 3.170 92 H HA 0.306 4.862 4.556 -0.000 0.000 0.264 92 H C 0.465 175.537 175.328 -0.427 0.000 1.113 92 H CA 0.020 55.806 56.048 -0.436 0.000 1.194 92 H CB 1.117 30.508 29.762 -0.619 0.000 1.553 92 H HN -0.014 nan 8.280 nan 0.000 0.538 93 V N 0.000 119.735 119.914 -0.298 0.000 0.000 93 V HA 0.000 4.120 4.120 -0.000 0.000 0.000 93 V CA 0.000 62.196 62.300 -0.174 0.000 0.000 93 V CB 0.000 31.753 31.823 -0.117 0.000 0.000 93 V HN 0.000 nan 8.190 nan 0.000 0.000