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 1osz_1_B DATA FIRST_RESID 1 DATA SEQUENCE IQKTPQIQVY SRHPPENGKP NILNcYVTQF HPPHIEIQML KNGKKIPKVE DATA SEQUENCE MSDMSFSKDW SFYILAHTEF TPTETDTYAc RVKHDSMAEP KTVYWDRDM 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.144 176.117 0.046 0.000 1.063 1 I CA 0.000 61.288 61.300 -0.021 0.000 1.566 1 I CB 0.000 37.946 38.000 -0.090 0.000 1.214 2 Q N 3.970 123.823 119.800 0.088 0.000 2.305 2 Q HA 0.565 4.905 4.340 0.000 0.000 0.271 2 Q C -1.772 174.343 176.000 0.192 0.000 1.046 2 Q CA -1.008 54.902 55.803 0.178 0.000 0.798 2 Q CB 3.097 31.920 28.738 0.141 0.000 1.286 2 Q HN 0.614 nan 8.270 nan 0.000 0.435 3 K N 2.069 122.640 120.400 0.284 0.000 2.471 3 K HA 0.403 4.723 4.320 0.000 0.000 0.252 3 K C -0.947 175.775 176.600 0.203 0.000 0.938 3 K CA -0.631 55.783 56.287 0.211 0.000 0.796 3 K CB 2.113 34.726 32.500 0.189 0.000 1.161 3 K HN 0.471 nan 8.250 nan 0.000 0.425 4 T N 4.513 119.148 114.554 0.135 0.000 2.870 4 T HA 0.155 4.505 4.350 0.000 0.000 0.300 4 T C -2.048 172.648 174.700 -0.007 0.000 0.989 4 T CA -1.150 60.997 62.100 0.078 0.000 1.139 4 T CB 0.318 69.231 68.868 0.075 0.000 0.920 4 T HN 0.352 nan 8.240 nan 0.000 0.537 5 P HA 0.113 nan 4.420 nan 0.000 0.272 5 P C -0.774 176.468 177.300 -0.096 0.000 1.223 5 P CA -0.482 62.537 63.100 -0.135 0.000 0.784 5 P CB 0.611 32.077 31.700 -0.389 0.000 0.923 6 Q N 2.216 121.956 119.800 -0.101 0.000 2.400 6 Q HA 0.404 4.745 4.340 0.000 0.000 0.255 6 Q C -0.184 175.774 176.000 -0.071 0.000 1.008 6 Q CA -0.428 55.333 55.803 -0.070 0.000 0.841 6 Q CB 0.623 29.319 28.738 -0.071 0.000 1.220 6 Q HN 0.459 nan 8.270 nan 0.000 0.474 7 I N 2.852 123.399 120.570 -0.039 0.000 2.312 7 I HA 0.119 4.289 4.170 0.000 0.000 0.291 7 I C 0.325 176.484 176.117 0.070 0.000 1.031 7 I CA -0.022 61.271 61.300 -0.011 0.000 1.293 7 I CB 0.554 38.535 38.000 -0.032 0.000 1.403 7 I HN 0.202 nan 8.210 nan 0.000 0.484 8 Q N 6.025 125.915 119.800 0.150 0.000 2.331 8 Q HA 0.643 4.983 4.340 0.000 0.000 0.267 8 Q C -1.229 174.968 176.000 0.329 0.000 1.006 8 Q CA -0.896 55.068 55.803 0.269 0.000 0.818 8 Q CB 3.022 31.966 28.738 0.343 0.000 1.276 8 Q HN 0.393 nan 8.270 nan 0.000 0.450 9 V N 3.695 123.790 119.914 0.302 0.000 2.448 9 V HA 0.597 4.717 4.120 0.000 0.000 0.295 9 V C -1.008 175.292 176.094 0.343 0.000 1.025 9 V CA -0.715 61.683 62.300 0.164 0.000 0.859 9 V CB 0.166 32.075 31.823 0.144 0.000 0.988 9 V HN 0.749 nan 8.190 nan 0.000 0.431 10 Y N 1.658 121.991 120.300 0.056 0.000 2.689 10 Y HA 0.823 5.373 4.550 0.000 0.000 0.333 10 Y C -0.265 175.605 175.900 -0.051 0.000 1.208 10 Y CA -1.280 56.892 58.100 0.119 0.000 1.055 10 Y CB 1.153 39.679 38.460 0.109 0.000 1.304 10 Y HN 0.547 nan 8.280 nan 0.000 0.455 11 S N 0.778 116.594 115.700 0.193 0.000 2.621 11 S HA 0.527 4.997 4.470 0.000 0.000 0.302 11 S C 0.656 175.337 174.600 0.136 0.000 1.093 11 S CA -0.886 57.354 58.200 0.067 0.000 1.017 11 S CB 2.319 65.656 63.200 0.228 0.000 1.077 11 S HN 0.806 nan 8.310 nan 0.000 0.517 12 R N 1.133 121.646 120.500 0.021 0.000 2.103 12 R HA -0.035 4.305 4.340 0.000 0.000 0.234 12 R C 0.482 176.639 176.300 -0.239 0.000 1.132 12 R CA 1.718 57.710 56.100 -0.180 0.000 0.925 12 R CB -1.146 28.931 30.300 -0.370 0.000 0.842 12 R HN 0.892 nan 8.270 nan 0.000 0.430 13 H N -0.946 118.180 119.070 0.093 0.000 2.676 13 H HA 0.397 4.953 4.556 0.000 0.000 0.352 13 H C -2.164 173.237 175.328 0.123 0.000 1.193 13 H CA -2.593 53.504 56.048 0.083 0.000 1.243 13 H CB 0.551 30.339 29.762 0.043 0.000 1.751 13 H HN 0.001 nan 8.280 nan 0.000 0.567 14 P HA 0.040 nan 4.420 nan 0.000 0.264 14 P C -2.443 174.980 177.300 0.205 0.000 1.193 14 P CA -0.915 62.306 63.100 0.201 0.000 0.763 14 P CB -0.378 31.402 31.700 0.134 0.000 0.810 15 P HA 0.048 nan 4.420 nan 0.000 0.261 15 P C -0.561 176.820 177.300 0.135 0.000 1.183 15 P CA 0.751 64.011 63.100 0.266 0.000 0.761 15 P CB 0.379 32.325 31.700 0.410 0.000 0.785 16 E N 2.532 122.776 120.200 0.073 0.000 2.316 16 E HA 0.157 4.507 4.350 0.000 0.000 0.254 16 E C -0.640 175.965 176.600 0.008 0.000 0.902 16 E CA -0.641 55.776 56.400 0.030 0.000 0.801 16 E CB 0.877 30.575 29.700 -0.003 0.000 1.270 16 E HN 0.438 nan 8.360 nan 0.000 0.414 17 N N 1.068 119.788 118.700 0.034 0.000 2.219 17 N HA -0.085 4.655 4.740 0.000 0.000 0.263 17 N C 1.116 176.625 175.510 -0.002 0.000 1.269 17 N CA 1.254 54.322 53.050 0.031 0.000 0.831 17 N CB 0.301 38.812 38.487 0.041 0.000 1.059 17 N HN 0.854 nan 8.380 nan 0.000 0.475 18 G N 1.445 110.236 108.800 -0.015 0.000 2.212 18 G HA2 -0.317 3.643 3.960 0.000 0.000 0.266 18 G HA3 -0.317 3.643 3.960 0.000 0.000 0.266 18 G C -0.217 174.647 174.900 -0.059 0.000 0.978 18 G CA 0.137 45.220 45.100 -0.028 0.000 0.632 18 G HN 0.533 nan 8.290 nan 0.000 0.537 19 K N 1.410 121.759 120.400 -0.085 0.000 2.240 19 K HA 0.422 4.742 4.320 0.000 0.000 0.271 19 K C -2.607 173.890 176.600 -0.172 0.000 1.018 19 K CA -1.926 54.294 56.287 -0.111 0.000 0.874 19 K CB 1.954 34.391 32.500 -0.104 0.000 1.098 19 K HN 0.016 nan 8.250 nan 0.000 0.458 20 P HA -0.051 nan 4.420 nan 0.000 0.266 20 P C -0.331 176.860 177.300 -0.182 0.000 1.186 20 P CA 0.361 63.362 63.100 -0.164 0.000 0.767 20 P CB 0.500 32.145 31.700 -0.091 0.000 0.820 21 N N 1.239 119.811 118.700 -0.214 0.000 3.449 21 N HA 0.526 5.266 4.740 0.000 0.000 0.312 21 N C -1.709 173.866 175.510 0.109 0.000 1.582 21 N CA -0.429 52.584 53.050 -0.062 0.000 0.850 21 N CB 1.070 39.369 38.487 -0.314 0.000 1.822 21 N HN 0.142 nan 8.380 nan 0.000 0.577 22 I N 1.525 122.266 120.570 0.285 0.000 2.644 22 I HA 0.332 4.502 4.170 0.000 0.000 0.291 22 I C -1.215 174.937 176.117 0.058 0.000 1.180 22 I CA -0.742 60.688 61.300 0.216 0.000 1.040 22 I CB 2.501 40.536 38.000 0.057 0.000 1.255 22 I HN 0.306 nan 8.210 nan 0.000 0.422 23 L N 7.281 128.277 121.223 -0.378 0.000 2.296 23 L HA 0.555 4.895 4.340 0.000 0.000 0.286 23 L C -0.718 175.820 176.870 -0.553 0.000 1.023 23 L CA 0.065 54.396 54.840 -0.848 0.000 0.812 23 L CB 0.955 42.043 42.059 -1.618 0.000 1.223 23 L HN 0.498 nan 8.230 nan 0.000 0.421 24 N N 3.610 121.922 118.700 -0.648 0.000 2.319 24 N HA 0.424 5.165 4.740 0.000 0.000 0.305 24 N C -1.563 173.574 175.510 -0.622 0.000 1.103 24 N CA -0.438 52.226 53.050 -0.643 0.000 0.815 24 N CB 2.160 40.063 38.487 -0.974 0.000 1.288 24 N HN 0.580 nan 8.380 nan 0.000 0.493 25 c N 3.192 121.614 118.600 -0.298 0.000 2.455 25 c HA 0.349 4.919 4.570 0.000 0.000 0.321 25 c C -1.085 173.056 174.090 0.085 0.000 1.102 25 c CA -0.671 55.591 56.329 -0.113 0.000 1.413 25 c CB -1.375 41.074 42.510 -0.101 0.000 1.952 25 c HN 0.674 nan 8.230 nan 0.000 0.428 26 Y N 5.666 125.997 120.300 0.051 0.000 2.404 26 Y HA 0.573 5.124 4.550 0.000 0.000 0.344 26 Y C -0.180 175.770 175.900 0.083 0.000 0.970 26 Y CA -0.408 57.776 58.100 0.140 0.000 1.180 26 Y CB 1.070 39.715 38.460 0.309 0.000 1.138 26 Y HN 0.536 nan 8.280 nan 0.000 0.510 27 V N 6.557 126.419 119.914 -0.087 0.000 2.383 27 V HA 0.510 4.630 4.120 0.000 0.000 0.275 27 V C 0.156 176.073 176.094 -0.297 0.000 1.036 27 V CA -0.279 61.899 62.300 -0.204 0.000 0.889 27 V CB 0.982 32.644 31.823 -0.270 0.000 0.985 27 V HN 0.856 nan 8.190 nan 0.000 0.459 28 T N 1.016 115.349 114.554 -0.369 0.000 2.865 28 T HA 0.540 4.890 4.350 0.000 0.000 0.294 28 T C -0.281 174.159 174.700 -0.434 0.000 1.119 28 T CA -0.674 60.996 62.100 -0.717 0.000 1.007 28 T CB 1.721 69.819 68.868 -1.283 0.000 1.225 28 T HN 0.613 nan 8.240 nan 0.000 0.515 29 Q N 0.104 119.462 119.800 -0.736 0.000 2.453 29 Q HA -0.164 4.176 4.340 0.000 0.000 0.294 29 Q C -0.798 175.204 176.000 0.004 0.000 1.295 29 Q CA 0.634 56.298 55.803 -0.231 0.000 0.853 29 Q CB -2.256 26.401 28.738 -0.136 0.000 1.193 29 Q HN 0.687 nan 8.270 nan 0.000 0.461 30 F N -2.452 117.453 119.950 -0.075 0.000 2.556 30 F HA 0.905 5.432 4.527 0.001 0.000 0.327 30 F C -0.134 175.791 175.800 0.210 0.000 1.059 30 F CA -1.207 56.746 58.000 -0.079 0.000 0.953 30 F CB 1.632 40.377 39.000 -0.425 0.000 1.227 30 F HN 0.045 nan 8.300 nan 0.000 0.478 31 H N 0.987 120.236 119.070 0.297 0.000 3.151 31 H HA 0.299 4.855 4.556 0.000 0.000 0.333 31 H C -3.108 172.487 175.328 0.446 0.000 1.093 31 H CA -1.409 54.851 56.048 0.353 0.000 1.342 31 H CB 2.983 32.886 29.762 0.235 0.000 1.983 31 H HN 0.490 nan 8.280 nan 0.000 0.503 32 P HA 0.082 nan 4.420 nan 0.000 0.272 32 P C -2.168 175.150 177.300 0.031 0.000 1.254 32 P CA -0.948 62.243 63.100 0.151 0.000 0.795 32 P CB 0.602 32.383 31.700 0.135 0.000 1.022 33 P HA -0.118 nan 4.420 nan 0.000 0.218 33 P C 0.610 177.886 177.300 -0.040 0.000 1.149 33 P CA 1.374 64.072 63.100 -0.670 0.000 0.817 33 P CB -0.570 30.413 31.700 -1.195 0.000 0.785 34 H N 0.444 119.478 119.070 -0.059 0.000 3.070 34 H HA 0.326 4.882 4.556 0.000 0.000 0.313 34 H C -0.109 175.262 175.328 0.072 0.000 0.997 34 H CA 0.533 56.573 56.048 -0.014 0.000 1.438 34 H CB -0.564 29.170 29.762 -0.047 0.000 1.455 34 H HN -0.017 nan 8.280 nan 0.000 0.575 35 I N 3.347 123.606 120.570 -0.518 0.000 3.066 35 I HA 0.270 4.440 4.170 0.000 0.000 0.307 35 I C -1.526 174.323 176.117 -0.447 0.000 1.366 35 I CA -0.757 60.283 61.300 -0.433 0.000 0.972 35 I CB 1.988 39.723 38.000 -0.442 0.000 1.307 35 I HN 0.751 nan 8.210 nan 0.000 0.470 36 E N 6.068 126.075 120.200 -0.323 0.000 2.244 36 E HA 0.548 4.898 4.350 0.000 0.000 0.260 36 E C -1.816 174.678 176.600 -0.177 0.000 0.884 36 E CA -0.531 55.739 56.400 -0.218 0.000 0.777 36 E CB 1.482 31.083 29.700 -0.165 0.000 1.197 36 E HN 0.472 nan 8.360 nan 0.000 0.416 37 I N 4.029 124.510 120.570 -0.150 0.000 2.389 37 I HA 0.273 4.443 4.170 0.000 0.000 0.288 37 I C -0.449 175.607 176.117 -0.102 0.000 0.999 37 I CA -0.588 60.633 61.300 -0.132 0.000 1.129 37 I CB 1.755 39.677 38.000 -0.130 0.000 1.288 37 I HN 0.411 nan 8.210 nan 0.000 0.444 38 Q N 6.994 126.735 119.800 -0.098 0.000 2.321 38 Q HA 0.580 4.920 4.340 0.000 0.000 0.270 38 Q C -1.077 174.868 176.000 -0.093 0.000 1.032 38 Q CA -0.713 55.039 55.803 -0.086 0.000 0.784 38 Q CB 3.123 31.816 28.738 -0.075 0.000 1.264 38 Q HN 0.566 nan 8.270 nan 0.000 0.448 39 M N 3.821 123.367 119.600 -0.090 0.000 2.144 39 M HA 0.436 4.916 4.480 0.000 0.000 0.356 39 M C -0.812 175.448 176.300 -0.066 0.000 1.217 39 M CA -0.290 54.952 55.300 -0.095 0.000 1.087 39 M CB 0.580 33.111 32.600 -0.115 0.000 1.609 39 M HN 0.421 nan 8.290 nan 0.000 0.467 40 L N 3.161 124.347 121.223 -0.063 0.000 2.342 40 L HA 0.624 4.964 4.340 0.000 0.000 0.271 40 L C -0.418 176.434 176.870 -0.029 0.000 1.008 40 L CA -0.857 53.951 54.840 -0.054 0.000 0.818 40 L CB 1.982 43.984 42.059 -0.094 0.000 1.296 40 L HN 0.571 nan 8.230 nan 0.000 0.427 41 K N 2.251 122.609 120.400 -0.070 0.000 2.535 41 K HA 0.402 4.722 4.320 0.000 0.000 0.253 41 K C -0.527 175.955 176.600 -0.197 0.000 0.953 41 K CA -0.344 55.797 56.287 -0.242 0.000 0.863 41 K CB 0.758 33.171 32.500 -0.145 0.000 1.111 41 K HN 0.539 nan 8.250 nan 0.000 0.431 42 N N 3.560 122.140 118.700 -0.199 0.000 2.758 42 N HA -0.181 4.559 4.740 0.000 0.000 0.248 42 N C 0.580 176.067 175.510 -0.038 0.000 1.076 42 N CA 1.560 54.557 53.050 -0.088 0.000 0.696 42 N CB -1.388 37.045 38.487 -0.091 0.000 0.979 42 N HN 1.189 nan 8.380 nan 0.000 0.550 43 G N -1.242 107.541 108.800 -0.029 0.000 2.189 43 G HA2 -0.375 3.586 3.960 0.000 0.000 0.267 43 G HA3 -0.375 3.586 3.960 0.000 0.000 0.267 43 G C 0.075 174.957 174.900 -0.029 0.000 0.975 43 G CA 1.021 46.111 45.100 -0.016 0.000 0.644 43 G HN 0.536 nan 8.290 nan 0.000 0.537 44 K N 0.665 121.042 120.400 -0.039 0.000 2.182 44 K HA 0.373 4.693 4.320 0.000 0.000 0.262 44 K C 0.298 176.879 176.600 -0.033 0.000 0.957 44 K CA -0.786 55.483 56.287 -0.031 0.000 0.842 44 K CB 0.804 33.289 32.500 -0.024 0.000 1.099 44 K HN 0.094 nan 8.250 nan 0.000 0.438 45 K N 3.725 124.107 120.400 -0.029 0.000 2.451 45 K HA 0.085 4.405 4.320 0.000 0.000 0.280 45 K C -0.027 176.560 176.600 -0.022 0.000 1.020 45 K CA 0.127 56.395 56.287 -0.031 0.000 1.008 45 K CB 0.352 32.833 32.500 -0.031 0.000 0.917 45 K HN 0.518 nan 8.250 nan 0.000 0.478 46 I N 7.224 127.781 120.570 -0.023 0.000 2.371 46 I HA 0.068 4.238 4.170 0.000 0.000 0.290 46 I C -1.009 175.093 176.117 -0.025 0.000 1.028 46 I CA -1.701 59.592 61.300 -0.012 0.000 1.345 46 I CB 1.293 39.288 38.000 -0.008 0.000 1.407 46 I HN 0.584 nan 8.210 nan 0.000 0.501 47 P HA -0.119 nan 4.420 nan 0.000 0.217 47 P C 0.522 177.802 177.300 -0.033 0.000 1.154 47 P CA 0.770 63.856 63.100 -0.023 0.000 0.841 47 P CB 0.197 31.889 31.700 -0.013 0.000 0.790 48 K N 1.724 122.106 120.400 -0.030 0.000 2.083 48 K HA 0.246 4.567 4.320 0.000 0.000 0.246 48 K C -1.231 175.323 176.600 -0.077 0.000 1.160 48 K CA -0.042 56.219 56.287 -0.043 0.000 1.060 48 K CB -0.514 31.971 32.500 -0.024 0.000 1.417 48 K HN -0.107 nan 8.250 nan 0.000 0.329 49 V N 4.583 124.439 119.914 -0.097 0.000 2.443 49 V HA 0.198 4.318 4.120 0.000 0.000 0.293 49 V C -0.627 175.354 176.094 -0.188 0.000 1.021 49 V CA -0.872 61.340 62.300 -0.146 0.000 0.848 49 V CB 1.675 33.427 31.823 -0.118 0.000 0.998 49 V HN 0.580 nan 8.190 nan 0.000 0.424 50 E N 5.577 125.577 120.200 -0.333 0.000 2.200 50 E HA 0.501 4.851 4.350 0.000 0.000 0.283 50 E C -0.755 175.618 176.600 -0.377 0.000 1.015 50 E CA -0.663 55.506 56.400 -0.384 0.000 0.819 50 E CB 1.365 30.748 29.700 -0.529 0.000 1.081 50 E HN 0.398 nan 8.360 nan 0.000 0.397 51 M N 2.585 122.104 119.600 -0.136 0.000 2.209 51 M HA 0.321 4.801 4.480 0.000 0.000 0.355 51 M C -0.057 176.291 176.300 0.081 0.000 1.171 51 M CA -0.270 55.025 55.300 -0.008 0.000 1.069 51 M CB 0.752 33.357 32.600 0.008 0.000 1.622 51 M HN 0.687 nan 8.290 nan 0.000 0.459 52 S N 0.731 116.541 115.700 0.183 0.000 2.757 52 S HA 0.544 5.014 4.470 0.000 0.000 0.285 52 S C -0.945 173.771 174.600 0.193 0.000 1.196 52 S CA -0.896 57.421 58.200 0.195 0.000 0.856 52 S CB 1.092 64.459 63.200 0.278 0.000 1.212 52 S HN 0.715 nan 8.310 nan 0.000 0.516 53 D N 0.008 120.494 120.400 0.143 0.000 2.686 53 D HA -0.131 4.509 4.640 0.000 0.000 0.235 53 D C -0.332 176.091 176.300 0.206 0.000 1.160 53 D CA 1.054 55.139 54.000 0.141 0.000 0.645 53 D CB -1.029 39.849 40.800 0.130 0.000 1.039 53 D HN 0.561 nan 8.370 nan 0.000 0.423 54 M N 1.162 120.865 119.600 0.171 0.000 2.211 54 M HA 0.357 4.837 4.480 0.000 0.000 0.356 54 M C 0.239 176.603 176.300 0.105 0.000 1.216 54 M CA 0.333 55.757 55.300 0.207 0.000 1.134 54 M CB 0.893 33.620 32.600 0.211 0.000 1.564 54 M HN 0.338 nan 8.290 nan 0.000 0.463 55 S N 3.910 119.677 115.700 0.112 0.000 2.663 55 S HA 0.703 5.173 4.470 0.000 0.000 0.264 55 S C -1.440 173.081 174.600 -0.132 0.000 1.112 55 S CA -0.974 57.091 58.200 -0.226 0.000 0.823 55 S CB 1.141 64.188 63.200 -0.255 0.000 1.111 55 S HN 0.641 nan 8.310 nan 0.000 0.476 56 F N 0.476 120.328 119.950 -0.163 0.000 2.599 56 F HA 0.874 5.401 4.527 0.000 0.000 0.311 56 F C 0.451 176.042 175.800 -0.349 0.000 1.076 56 F CA -0.711 57.130 58.000 -0.265 0.000 0.937 56 F CB 1.226 39.981 39.000 -0.409 0.000 1.282 56 F HN 0.840 nan 8.300 nan 0.000 0.460 57 S N 0.670 116.283 115.700 -0.145 0.000 2.632 57 S HA 0.294 4.764 4.470 0.000 0.000 0.267 57 S C 0.927 175.328 174.600 -0.331 0.000 1.193 57 S CA -0.656 57.385 58.200 -0.265 0.000 1.003 57 S CB 0.647 63.756 63.200 -0.151 0.000 1.073 57 S HN 0.781 nan 8.310 nan 0.000 0.553 58 K N 0.247 120.440 120.400 -0.345 0.000 2.283 58 K HA -0.123 4.197 4.320 0.000 0.000 0.202 58 K C 1.084 177.352 176.600 -0.554 0.000 1.048 58 K CA 1.352 57.346 56.287 -0.488 0.000 0.948 58 K CB -0.542 31.784 32.500 -0.290 0.000 0.742 58 K HN 0.633 nan 8.250 nan 0.000 0.458 59 D N -0.109 120.130 120.400 -0.268 0.000 2.312 59 D HA -0.193 4.447 4.640 0.000 0.000 0.211 59 D C 0.025 176.355 176.300 0.051 0.000 0.964 59 D CA 0.570 54.523 54.000 -0.079 0.000 0.877 59 D CB -0.010 40.801 40.800 0.018 0.000 0.924 59 D HN 0.457 nan 8.370 nan 0.000 0.515 60 W N -0.132 121.153 121.300 -0.025 0.000 1.432 60 W HA -0.268 4.392 4.660 0.000 0.000 0.247 60 W C 0.408 176.824 176.519 -0.172 0.000 1.009 60 W CA 0.357 57.626 57.345 -0.126 0.000 0.410 60 W CB -2.304 27.064 29.460 -0.154 0.000 2.021 60 W HN -0.035 nan 8.180 nan 0.000 1.167 61 S N 0.714 116.503 115.700 0.148 0.000 2.579 61 S HA 0.471 4.941 4.470 0.000 0.000 0.275 61 S C -0.316 174.267 174.600 -0.028 0.000 1.345 61 S CA -0.427 57.846 58.200 0.121 0.000 1.031 61 S CB 0.755 64.046 63.200 0.151 0.000 0.892 61 S HN 0.058 nan 8.310 nan 0.000 0.529 62 F N 0.733 120.506 119.950 -0.295 0.000 2.377 62 F HA 0.529 5.056 4.527 0.000 0.000 0.328 62 F C -0.170 175.493 175.800 -0.229 0.000 1.094 62 F CA -0.416 57.357 58.000 -0.378 0.000 1.093 62 F CB 0.752 39.116 39.000 -1.059 0.000 1.214 62 F HN 0.463 nan 8.300 nan 0.000 0.518 63 Y N 2.760 123.108 120.300 0.081 0.000 2.421 63 Y HA 0.662 5.212 4.550 0.001 0.000 0.339 63 Y C -0.593 175.434 175.900 0.212 0.000 0.996 63 Y CA -1.311 56.831 58.100 0.071 0.000 1.046 63 Y CB 2.044 40.491 38.460 -0.022 0.000 1.226 63 Y HN 0.459 nan 8.280 nan 0.000 0.445 64 I N 3.502 124.262 120.570 0.317 0.000 2.841 64 I HA 0.595 4.765 4.170 0.000 0.000 0.298 64 I C -2.201 174.144 176.117 0.379 0.000 1.304 64 I CA -1.018 60.491 61.300 0.348 0.000 1.019 64 I CB 2.095 40.276 38.000 0.301 0.000 1.282 64 I HN 0.566 nan 8.210 nan 0.000 0.432 65 L N 6.788 128.246 121.223 0.391 0.000 2.346 65 L HA 0.933 5.273 4.340 0.000 0.000 0.276 65 L C -1.011 176.013 176.870 0.256 0.000 1.006 65 L CA -0.110 54.957 54.840 0.379 0.000 0.817 65 L CB 1.713 43.948 42.059 0.294 0.000 1.272 65 L HN 0.665 nan 8.230 nan 0.000 0.421 66 A N 3.215 126.138 122.820 0.172 0.000 2.330 66 A HA 0.794 5.114 4.320 0.000 0.000 0.313 66 A C -1.418 176.196 177.584 0.050 0.000 1.124 66 A CA -0.338 51.730 52.037 0.052 0.000 0.774 66 A CB 0.430 19.411 19.000 -0.031 0.000 1.198 66 A HN 1.007 nan 8.150 nan 0.000 0.465 67 H N -1.099 117.902 119.070 -0.116 0.000 3.012 67 H HA 0.877 5.433 4.556 0.000 0.000 0.367 67 H C -0.674 174.569 175.328 -0.143 0.000 1.211 67 H CA -0.498 55.447 56.048 -0.171 0.000 1.139 67 H CB 1.935 31.605 29.762 -0.154 0.000 1.838 67 H HN 0.544 nan 8.280 nan 0.000 0.550 68 T N 0.312 114.794 114.554 -0.119 0.000 2.889 68 T HA 0.263 4.613 4.350 0.000 0.000 0.315 68 T C -1.153 173.526 174.700 -0.035 0.000 1.291 68 T CA -0.797 61.235 62.100 -0.114 0.000 1.028 68 T CB 1.713 70.496 68.868 -0.143 0.000 1.235 68 T HN 0.750 nan 8.240 nan 0.000 0.491 69 E N 1.596 121.816 120.200 0.033 0.000 2.343 69 E HA 0.609 4.959 4.350 0.000 0.000 0.269 69 E C -0.843 175.878 176.600 0.200 0.000 1.047 69 E CA -0.358 56.111 56.400 0.115 0.000 0.874 69 E CB 0.749 30.489 29.700 0.068 0.000 1.033 69 E HN 0.459 nan 8.360 nan 0.000 0.409 70 F N -1.725 118.147 119.950 -0.131 0.000 2.725 70 F HA 0.376 4.903 4.527 0.000 0.000 0.309 70 F C -1.505 174.235 175.800 -0.101 0.000 1.132 70 F CA -1.068 56.848 58.000 -0.140 0.000 0.957 70 F CB 0.954 39.745 39.000 -0.348 0.000 1.286 70 F HN 0.125 nan 8.300 nan 0.000 0.440 71 T N 4.466 118.822 114.554 -0.330 0.000 2.842 71 T HA 0.492 4.842 4.350 0.000 0.000 0.308 71 T C -2.793 171.748 174.700 -0.265 0.000 1.041 71 T CA -1.178 60.694 62.100 -0.379 0.000 0.964 71 T CB 1.284 70.073 68.868 -0.133 0.000 0.972 71 T HN 0.485 nan 8.240 nan 0.000 0.460 72 P HA 0.231 nan 4.420 nan 0.000 0.267 72 P C -0.369 177.020 177.300 0.148 0.000 1.200 72 P CA -0.045 63.098 63.100 0.072 0.000 0.772 72 P CB 0.635 32.440 31.700 0.176 0.000 0.855 73 T N 1.036 115.747 114.554 0.261 0.000 2.887 73 T HA 0.164 4.515 4.350 0.000 0.000 0.292 73 T C 0.929 175.733 174.700 0.174 0.000 1.087 73 T CA -0.154 62.049 62.100 0.172 0.000 1.009 73 T CB 1.925 70.886 68.868 0.155 0.000 1.203 73 T HN 0.249 nan 8.240 nan 0.000 0.518 74 E N 0.811 121.076 120.200 0.109 0.000 2.158 74 E HA -0.034 4.316 4.350 0.000 0.000 0.191 74 E C 2.149 178.798 176.600 0.081 0.000 0.982 74 E CA 1.347 57.798 56.400 0.086 0.000 0.823 74 E CB -0.067 29.664 29.700 0.052 0.000 0.766 74 E HN 0.725 nan 8.360 nan 0.000 0.468 75 T N -2.121 112.479 114.554 0.077 0.000 3.060 75 T HA 0.092 4.442 4.350 0.000 0.000 0.249 75 T C 0.179 174.917 174.700 0.064 0.000 1.079 75 T CA -0.355 61.779 62.100 0.058 0.000 1.013 75 T CB 0.032 68.923 68.868 0.038 0.000 0.975 75 T HN -0.221 nan 8.240 nan 0.000 0.518 76 D N 2.516 122.980 120.400 0.107 0.000 2.308 76 D HA 0.397 5.037 4.640 0.000 0.000 0.251 76 D C -0.366 175.989 176.300 0.092 0.000 1.127 76 D CA 0.342 54.379 54.000 0.062 0.000 0.876 76 D CB 1.556 42.444 40.800 0.147 0.000 1.176 76 D HN 0.193 nan 8.370 nan 0.000 0.446 77 T N 2.321 116.827 114.554 -0.080 0.000 2.856 77 T HA 0.494 4.844 4.350 0.000 0.000 0.283 77 T C -0.732 173.869 174.700 -0.165 0.000 1.008 77 T CA -0.479 61.665 62.100 0.073 0.000 0.997 77 T CB 0.687 69.645 68.868 0.150 0.000 0.992 77 T HN 0.127 nan 8.240 nan 0.000 0.454 78 Y N 0.532 121.031 120.300 0.332 0.000 2.512 78 Y HA 0.720 5.270 4.550 0.001 0.000 0.348 78 Y C 0.107 176.041 175.900 0.056 0.000 0.990 78 Y CA -0.952 57.226 58.100 0.129 0.000 1.033 78 Y CB 2.113 40.563 38.460 -0.017 0.000 1.259 78 Y HN 0.885 nan 8.280 nan 0.000 0.461 79 A N 0.710 123.521 122.820 -0.015 0.000 2.609 79 A HA 0.712 5.032 4.320 0.000 0.000 0.291 79 A C -1.894 175.586 177.584 -0.174 0.000 1.096 79 A CA -0.749 51.143 52.037 -0.242 0.000 0.684 79 A CB 1.295 19.805 19.000 -0.816 0.000 1.282 79 A HN 0.834 nan 8.150 nan 0.000 0.412 80 c N 1.106 119.607 118.600 -0.164 0.000 2.369 80 c HA 0.799 5.369 4.570 0.000 0.000 0.322 80 c C -0.109 173.904 174.090 -0.127 0.000 1.258 80 c CA -0.497 55.756 56.329 -0.127 0.000 1.487 80 c CB 0.353 42.805 42.510 -0.096 0.000 2.165 80 c HN 0.834 nan 8.230 nan 0.000 0.483 81 R N 5.181 125.611 120.500 -0.118 0.000 2.310 81 R HA 0.717 5.057 4.340 0.000 0.000 0.324 81 R C -1.474 174.768 176.300 -0.098 0.000 0.955 81 R CA -0.243 55.797 56.100 -0.101 0.000 0.830 81 R CB 1.255 31.500 30.300 -0.091 0.000 1.154 81 R HN 0.666 nan 8.270 nan 0.000 0.458 82 V N 4.303 124.159 119.914 -0.096 0.000 2.667 82 V HA 0.434 4.555 4.120 0.000 0.000 0.308 82 V C -0.390 175.651 176.094 -0.089 0.000 1.048 82 V CA -0.849 61.380 62.300 -0.118 0.000 0.928 82 V CB 2.036 33.766 31.823 -0.156 0.000 1.004 82 V HN 0.690 nan 8.190 nan 0.000 0.444 83 K N 3.105 123.445 120.400 -0.101 0.000 2.502 83 K HA 0.509 4.829 4.320 0.000 0.000 0.254 83 K C -1.081 175.492 176.600 -0.046 0.000 0.947 83 K CA -0.529 55.720 56.287 -0.063 0.000 0.834 83 K CB 1.065 33.525 32.500 -0.066 0.000 1.112 83 K HN 0.847 nan 8.250 nan 0.000 0.427 84 H N 1.870 120.874 119.070 -0.111 0.000 2.851 84 H HA 0.143 4.699 4.556 0.000 0.000 0.372 84 H C -0.300 175.025 175.328 -0.005 0.000 1.158 84 H CA -0.583 55.411 56.048 -0.089 0.000 1.159 84 H CB 2.009 31.705 29.762 -0.110 0.000 1.757 84 H HN 0.608 nan 8.280 nan 0.000 0.546 85 D N 1.779 121.860 120.400 -0.532 0.000 2.354 85 D HA -0.140 4.500 4.640 0.000 0.000 0.216 85 D C 1.658 177.856 176.300 -0.171 0.000 0.970 85 D CA 1.441 55.263 54.000 -0.296 0.000 0.905 85 D CB 0.147 40.783 40.800 -0.274 0.000 0.903 85 D HN 0.516 nan 8.370 nan 0.000 0.508 86 S N -1.381 114.261 115.700 -0.097 0.000 2.575 86 S HA 0.110 4.580 4.470 0.000 0.000 0.215 86 S C 1.627 176.288 174.600 0.101 0.000 0.966 86 S CA -0.138 58.122 58.200 0.101 0.000 0.911 86 S CB 0.090 63.462 63.200 0.286 0.000 0.780 86 S HN 0.138 nan 8.310 nan 0.000 0.514 87 M N 0.159 119.805 119.600 0.077 0.000 2.691 87 M HA 0.441 4.921 4.480 0.000 0.000 0.261 87 M C 2.040 178.357 176.300 0.028 0.000 1.227 87 M CA 0.808 56.141 55.300 0.056 0.000 1.197 87 M CB -0.280 32.353 32.600 0.056 0.000 1.294 87 M HN 0.447 nan 8.290 nan 0.000 0.508 88 A N 0.526 123.355 122.820 0.015 0.000 3.250 88 A HA -0.243 4.077 4.320 0.000 0.000 0.237 88 A C 0.614 178.202 177.584 0.008 0.000 0.676 88 A CA 1.827 53.869 52.037 0.008 0.000 1.294 88 A CB -1.244 17.763 19.000 0.011 0.000 1.250 88 A HN 0.537 nan 8.150 nan 0.000 0.686 89 E N 0.335 120.542 120.200 0.011 0.000 2.224 89 E HA 0.565 4.915 4.350 0.000 0.000 0.265 89 E C -2.859 173.745 176.600 0.006 0.000 0.878 89 E CA -2.288 54.117 56.400 0.009 0.000 0.759 89 E CB 1.569 31.276 29.700 0.011 0.000 1.164 89 E HN 0.304 nan 8.360 nan 0.000 0.414 90 P HA -0.069 nan 4.420 nan 0.000 0.263 90 P C -1.219 176.076 177.300 -0.008 0.000 1.175 90 P CA 0.297 63.389 63.100 -0.012 0.000 0.761 90 P CB 0.374 32.062 31.700 -0.018 0.000 0.794 91 K N 1.708 122.097 120.400 -0.018 0.000 2.307 91 K HA 0.382 4.702 4.320 0.000 0.000 0.263 91 K C -0.851 175.732 176.600 -0.029 0.000 0.973 91 K CA -0.327 55.953 56.287 -0.011 0.000 0.846 91 K CB 0.646 33.140 32.500 -0.011 0.000 1.100 91 K HN 0.284 nan 8.250 nan 0.000 0.438 92 T N 3.730 118.273 114.554 -0.018 0.000 2.801 92 T HA 0.241 4.592 4.350 0.000 0.000 0.306 92 T C -0.671 174.003 174.700 -0.043 0.000 1.020 92 T CA -0.566 61.495 62.100 -0.064 0.000 0.948 92 T CB 0.761 69.579 68.868 -0.083 0.000 0.962 92 T HN 0.260 nan 8.240 nan 0.000 0.465 93 V N 4.727 124.606 119.914 -0.057 0.000 2.465 93 V HA 0.357 4.478 4.120 0.000 0.000 0.279 93 V C -0.443 175.640 176.094 -0.018 0.000 1.045 93 V CA -0.864 61.448 62.300 0.021 0.000 0.938 93 V CB 0.334 32.181 31.823 0.040 0.000 0.986 93 V HN 0.722 nan 8.190 nan 0.000 0.467 94 Y N 2.382 122.737 120.300 0.091 0.000 2.320 94 Y HA 0.329 4.879 4.550 -0.000 0.000 0.324 94 Y C -0.004 176.020 175.900 0.207 0.000 1.190 94 Y CA -0.194 57.986 58.100 0.133 0.000 1.215 94 Y CB 1.189 39.702 38.460 0.089 0.000 1.221 94 Y HN 0.778 nan 8.280 nan 0.000 0.486 95 W N 5.320 126.752 121.300 0.220 0.000 2.388 95 W HA 0.203 4.863 4.660 -0.000 0.000 0.308 95 W C -0.723 175.907 176.519 0.185 0.000 1.263 95 W CA -1.165 56.277 57.345 0.162 0.000 1.286 95 W CB 0.323 29.863 29.460 0.133 0.000 1.294 95 W HN 0.409 nan 8.180 nan 0.000 0.493 96 D N 5.906 126.221 120.400 -0.143 0.000 2.467 96 D HA 0.128 4.768 4.640 0.000 0.000 0.220 96 D C 1.276 177.254 176.300 -0.536 0.000 1.103 96 D CA -0.445 53.384 54.000 -0.285 0.000 0.886 96 D CB 0.652 41.412 40.800 -0.066 0.000 1.025 96 D HN 0.615 nan 8.370 nan 0.000 0.514 97 R N 1.792 121.734 120.500 -0.930 0.000 2.293 97 R HA 0.009 4.349 4.340 0.000 0.000 0.219 97 R C 0.180 176.329 176.300 -0.251 0.000 1.091 97 R CA 0.765 56.420 56.100 -0.742 0.000 1.004 97 R CB 0.088 29.853 30.300 -0.892 0.000 0.865 97 R HN 0.180 nan 8.270 nan 0.000 0.469 98 D N 0.251 120.534 120.400 -0.195 0.000 2.349 98 D HA 0.061 4.701 4.640 0.000 0.000 0.214 98 D C 0.715 176.989 176.300 -0.043 0.000 1.063 98 D CA -0.008 53.939 54.000 -0.089 0.000 0.847 98 D CB 0.139 40.890 40.800 -0.081 0.000 0.933 98 D HN 0.232 nan 8.370 nan 0.000 0.513 99 M N 0.000 119.579 119.600 -0.035 0.000 2.572 99 M HA 0.000 4.480 4.480 0.000 0.000 0.227 99 M CA 0.000 55.304 55.300 0.006 0.000 0.988 99 M CB 0.000 32.623 32.600 0.039 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411