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 3cvb_1_A DATA FIRST_RESID 1 DATA SEQUENCE ETFTVKMGAD SGLFQFEPAN VTVHPGDTVK WVNNKLPPHN ILFDDKQVPG DATA SEQUENCE ASKELADKLS HSQLMFSPGE SYEITFSSDF PAGTYTYYCA PHRGAGMVGK DATA SEQUENCE ITVEG 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.382 176.600 -0.363 0.000 1.382 1 E CA 0.000 56.225 56.400 -0.292 0.000 0.976 1 E CB 0.000 29.453 29.700 -0.412 0.000 0.812 2 T N 3.465 117.755 114.554 -0.440 0.000 2.779 2 T HA 0.536 4.965 4.350 0.132 0.000 0.280 2 T C -1.020 173.392 174.700 -0.481 0.000 0.987 2 T CA -0.325 61.580 62.100 -0.326 0.000 0.966 2 T CB 0.100 68.861 68.868 -0.179 0.000 0.933 2 T HN 0.212 nan 8.240 nan 0.000 0.442 3 F N 1.733 121.608 119.950 -0.126 0.000 2.427 3 F HA 0.400 5.004 4.527 0.128 0.000 0.346 3 F C 1.069 176.751 175.800 -0.197 0.000 1.120 3 F CA -0.849 57.064 58.000 -0.145 0.000 1.033 3 F CB 1.427 40.328 39.000 -0.165 0.000 1.126 3 F HN 0.333 nan 8.300 nan 0.000 0.462 4 T N 3.593 118.147 114.554 0.001 0.000 2.806 4 T HA 0.492 4.921 4.350 0.132 0.000 0.290 4 T C -0.386 174.276 174.700 -0.063 0.000 0.966 4 T CA -0.456 61.611 62.100 -0.055 0.000 1.060 4 T CB 1.068 69.921 68.868 -0.024 0.000 0.927 4 T HN 0.255 nan 8.240 nan 0.000 0.485 5 V N 5.119 124.944 119.914 -0.148 0.000 2.378 5 V HA 0.324 4.523 4.120 0.132 0.000 0.288 5 V C 0.233 176.397 176.094 0.117 0.000 1.016 5 V CA -1.006 61.256 62.300 -0.064 0.000 0.840 5 V CB 1.357 33.004 31.823 -0.294 0.000 0.994 5 V HN 0.757 nan 8.190 nan 0.000 0.431 6 K N 5.053 125.535 120.400 0.137 0.000 2.270 6 K HA 0.503 4.902 4.320 0.132 0.000 0.276 6 K C -0.395 176.306 176.600 0.168 0.000 1.023 6 K CA -0.082 56.286 56.287 0.135 0.000 0.955 6 K CB 0.825 33.368 32.500 0.073 0.000 0.975 6 K HN 0.577 nan 8.250 nan 0.000 0.471 7 M N 2.316 121.967 119.600 0.085 0.000 2.055 7 M HA 0.256 4.815 4.480 0.132 0.000 0.347 7 M C 0.041 176.127 176.300 -0.356 0.000 1.123 7 M CA -0.222 54.947 55.300 -0.218 0.000 1.035 7 M CB 1.308 33.782 32.600 -0.210 0.000 1.484 7 M HN 0.893 nan 8.290 nan 0.000 0.428 8 G N 2.305 110.881 108.800 -0.372 0.000 3.209 8 G HA2 0.116 4.155 3.960 0.132 0.000 0.686 8 G HA3 0.116 4.155 3.960 0.132 0.000 0.686 8 G C -0.586 174.268 174.900 -0.077 0.000 1.065 8 G CA -0.538 44.475 45.100 -0.146 0.000 0.812 8 G HN 1.034 nan 8.290 nan 0.000 0.573 9 A N 1.888 124.656 122.820 -0.088 0.000 2.346 9 A HA 0.614 5.013 4.320 0.132 0.000 0.252 9 A C 1.424 178.977 177.584 -0.052 0.000 1.089 9 A CA 0.753 52.754 52.037 -0.060 0.000 0.797 9 A CB 0.275 19.231 19.000 -0.073 0.000 1.047 9 A HN 0.759 nan 8.150 nan 0.000 0.494 10 D N 0.552 120.932 120.400 -0.033 0.000 2.182 10 D HA -0.149 4.571 4.640 0.132 0.000 0.201 10 D C 2.210 178.483 176.300 -0.044 0.000 0.986 10 D CA 2.042 56.026 54.000 -0.026 0.000 0.847 10 D CB -0.268 40.523 40.800 -0.016 0.000 0.942 10 D HN 0.639 nan 8.370 nan 0.000 0.467 11 S N -1.043 114.618 115.700 -0.064 0.000 2.515 11 S HA 0.132 4.681 4.470 0.132 0.000 0.231 11 S C 1.827 176.351 174.600 -0.126 0.000 0.987 11 S CA 0.998 59.149 58.200 -0.082 0.000 0.936 11 S CB 0.234 63.382 63.200 -0.087 0.000 0.766 11 S HN 0.359 nan 8.310 nan 0.000 0.528 12 G N 0.648 109.358 108.800 -0.151 0.000 2.213 12 G HA2 -0.211 3.828 3.960 0.132 0.000 0.236 12 G HA3 -0.211 3.828 3.960 0.132 0.000 0.236 12 G C 0.024 174.641 174.900 -0.471 0.000 0.991 12 G CA -0.038 44.919 45.100 -0.239 0.000 0.629 12 G HN 0.510 nan 8.290 nan 0.000 0.517 13 L N 0.784 121.776 121.223 -0.384 0.000 2.506 13 L HA 0.268 4.687 4.340 0.132 0.000 0.281 13 L C 0.614 177.225 176.870 -0.432 0.000 1.228 13 L CA -0.159 54.401 54.840 -0.467 0.000 0.850 13 L CB 0.101 42.021 42.059 -0.232 0.000 1.110 13 L HN 0.059 nan 8.230 nan 0.000 0.496 14 F N 2.312 122.157 119.950 -0.173 0.000 2.567 14 F HA 0.313 4.906 4.527 0.109 0.000 0.352 14 F C 0.419 176.101 175.800 -0.195 0.000 1.229 14 F CA -0.228 57.618 58.000 -0.256 0.000 1.228 14 F CB -0.396 38.377 39.000 -0.378 0.000 1.568 14 F HN 0.429 nan 8.300 nan 0.000 0.634 15 Q N 0.929 120.672 119.800 -0.096 0.000 2.389 15 Q HA 0.478 4.897 4.340 0.132 0.000 0.277 15 Q C -1.212 174.688 176.000 -0.166 0.000 1.082 15 Q CA -0.969 54.785 55.803 -0.082 0.000 0.810 15 Q CB 2.538 31.265 28.738 -0.018 0.000 1.374 15 Q HN 0.202 nan 8.270 nan 0.000 0.422 16 F N 1.351 121.342 119.950 0.070 0.000 2.427 16 F HA 0.245 4.853 4.527 0.136 0.000 0.352 16 F C 0.472 176.325 175.800 0.088 0.000 1.100 16 F CA -0.084 57.992 58.000 0.127 0.000 1.191 16 F CB 0.924 40.074 39.000 0.250 0.000 1.128 16 F HN 0.406 nan 8.300 nan 0.000 0.533 17 E N 5.854 126.207 120.200 0.254 0.000 2.255 17 E HA 0.324 4.753 4.350 0.132 0.000 0.256 17 E C -2.816 173.851 176.600 0.112 0.000 0.887 17 E CA -2.373 54.111 56.400 0.139 0.000 0.782 17 E CB 1.707 31.452 29.700 0.076 0.000 1.214 17 E HN 0.188 nan 8.360 nan 0.000 0.417 18 P HA 0.150 nan 4.420 nan 0.000 0.278 18 P C 0.037 177.409 177.300 0.120 0.000 1.238 18 P CA -0.095 63.052 63.100 0.079 0.000 0.794 18 P CB 1.776 33.498 31.700 0.036 0.000 0.955 19 A N 3.206 126.094 122.820 0.113 0.000 1.968 19 A HA -0.041 4.358 4.320 0.132 0.000 0.217 19 A C 0.757 178.374 177.584 0.056 0.000 1.169 19 A CA 1.097 53.205 52.037 0.119 0.000 0.638 19 A CB -0.552 18.501 19.000 0.088 0.000 0.812 19 A HN 0.565 nan 8.150 nan 0.000 0.446 20 N N -0.457 118.256 118.700 0.022 0.000 2.372 20 N HA 0.530 5.349 4.740 0.132 0.000 0.285 20 N C -1.497 173.970 175.510 -0.071 0.000 1.008 20 N CA -0.123 52.919 53.050 -0.014 0.000 0.880 20 N CB 2.165 40.639 38.487 -0.021 0.000 1.239 20 N HN -0.059 nan 8.380 nan 0.000 0.484 21 V N 1.137 120.972 119.914 -0.132 0.000 2.709 21 V HA 0.477 4.676 4.120 0.132 0.000 0.308 21 V C -0.112 175.755 176.094 -0.378 0.000 1.062 21 V CA -0.611 61.498 62.300 -0.318 0.000 0.901 21 V CB 2.265 33.831 31.823 -0.429 0.000 1.003 21 V HN 0.572 nan 8.190 nan 0.000 0.425 22 T N 4.219 118.495 114.554 -0.464 0.000 2.771 22 T HA 0.653 5.082 4.350 0.132 0.000 0.281 22 T C -0.290 174.047 174.700 -0.605 0.000 0.982 22 T CA -0.385 61.455 62.100 -0.433 0.000 0.978 22 T CB 1.421 70.122 68.868 -0.278 0.000 0.930 22 T HN 0.774 nan 8.240 nan 0.000 0.447 23 V N 0.943 120.515 119.914 -0.571 0.000 2.960 23 V HA 0.694 4.893 4.120 0.132 0.000 0.315 23 V C -0.795 175.016 176.094 -0.472 0.000 1.087 23 V CA -0.954 61.086 62.300 -0.433 0.000 0.982 23 V CB 1.989 33.556 31.823 -0.426 0.000 1.039 23 V HN 0.838 nan 8.190 nan 0.000 0.437 24 H N 0.703 119.764 119.070 -0.016 0.000 2.651 24 H HA 0.546 5.182 4.556 0.132 0.000 0.353 24 H C -2.658 172.678 175.328 0.012 0.000 1.178 24 H CA -1.862 54.187 56.048 0.001 0.000 1.224 24 H CB 2.095 31.874 29.762 0.029 0.000 1.702 24 H HN 0.496 nan 8.280 nan 0.000 0.550 25 P HA -0.013 nan 4.420 nan 0.000 0.261 25 P C 0.855 178.201 177.300 0.078 0.000 1.183 25 P CA 1.467 64.621 63.100 0.089 0.000 0.761 25 P CB 0.218 31.970 31.700 0.088 0.000 0.785 26 G N 1.934 110.762 108.800 0.047 0.000 2.195 26 G HA2 -0.186 3.853 3.960 0.132 0.000 0.246 26 G HA3 -0.186 3.853 3.960 0.132 0.000 0.246 26 G C 0.071 174.986 174.900 0.025 0.000 0.984 26 G CA -0.310 44.803 45.100 0.021 0.000 0.633 26 G HN 0.481 nan 8.290 nan 0.000 0.525 27 D N 0.858 121.305 120.400 0.077 0.000 2.360 27 D HA 0.561 5.280 4.640 0.132 0.000 0.242 27 D C 0.490 176.854 176.300 0.107 0.000 1.184 27 D CA 0.717 54.786 54.000 0.114 0.000 0.930 27 D CB 0.952 41.908 40.800 0.261 0.000 1.161 27 D HN 0.095 nan 8.370 nan 0.000 0.447 28 T N 0.278 114.884 114.554 0.087 0.000 2.856 28 T HA 0.470 4.899 4.350 0.132 0.000 0.283 28 T C -0.398 174.355 174.700 0.088 0.000 1.008 28 T CA -0.644 61.477 62.100 0.036 0.000 0.997 28 T CB 1.531 70.367 68.868 -0.054 0.000 0.992 28 T HN -0.036 nan 8.240 nan 0.000 0.454 29 V N 3.462 123.386 119.914 0.016 0.000 2.417 29 V HA 0.538 4.737 4.120 0.132 0.000 0.291 29 V C -0.027 175.841 176.094 -0.378 0.000 1.024 29 V CA -0.779 61.388 62.300 -0.222 0.000 0.861 29 V CB 1.596 33.167 31.823 -0.420 0.000 0.985 29 V HN 0.733 nan 8.190 nan 0.000 0.436 30 K N 5.227 125.409 120.400 -0.362 0.000 2.450 30 K HA 0.340 4.739 4.320 0.132 0.000 0.257 30 K C -1.185 175.302 176.600 -0.189 0.000 0.953 30 K CA -0.559 55.620 56.287 -0.181 0.000 0.844 30 K CB 1.087 33.539 32.500 -0.079 0.000 1.103 30 K HN 0.640 nan 8.250 nan 0.000 0.429 31 W N 4.316 125.651 121.300 0.058 0.000 2.315 31 W HA 0.359 5.086 4.660 0.111 0.000 0.316 31 W C -0.479 176.105 176.519 0.108 0.000 1.211 31 W CA -0.757 56.658 57.345 0.118 0.000 1.201 31 W CB 1.693 31.253 29.460 0.166 0.000 1.184 31 W HN 0.165 nan 8.180 nan 0.000 0.544 32 V N 3.713 123.804 119.914 0.295 0.000 2.577 32 V HA 0.103 4.302 4.120 0.132 0.000 0.303 32 V C 0.143 176.345 176.094 0.181 0.000 1.042 32 V CA -1.230 61.188 62.300 0.196 0.000 0.872 32 V CB 1.561 33.456 31.823 0.120 0.000 0.998 32 V HN 0.382 nan 8.190 nan 0.000 0.423 33 N N 3.138 121.939 118.700 0.169 0.000 2.411 33 N HA 0.027 4.846 4.740 0.132 0.000 0.261 33 N C 0.612 176.200 175.510 0.131 0.000 1.248 33 N CA 0.543 53.697 53.050 0.172 0.000 0.885 33 N CB 0.763 39.353 38.487 0.173 0.000 1.062 33 N HN 0.845 nan 8.380 nan 0.000 0.471 34 N N 1.842 120.612 118.700 0.116 0.000 2.742 34 N HA 0.119 4.939 4.740 0.132 0.000 0.233 34 N C -0.952 174.612 175.510 0.090 0.000 1.033 34 N CA 0.981 54.080 53.050 0.083 0.000 0.993 34 N CB 0.521 39.039 38.487 0.052 0.000 1.544 34 N HN 0.242 nan 8.380 nan 0.000 0.459 35 K N 0.789 121.260 120.400 0.118 0.000 2.464 35 K HA 0.344 4.744 4.320 0.132 0.000 0.253 35 K C -0.608 176.124 176.600 0.220 0.000 0.933 35 K CA -0.667 55.688 56.287 0.114 0.000 0.801 35 K CB 2.062 34.586 32.500 0.040 0.000 1.271 35 K HN 0.257 nan 8.250 nan 0.000 0.430 36 L N 1.005 122.315 121.223 0.144 0.000 3.601 36 L HA -0.192 4.227 4.340 0.132 0.000 0.469 36 L C -1.876 174.997 176.870 0.004 0.000 1.294 36 L CA -0.259 54.660 54.840 0.131 0.000 0.829 36 L CB -1.423 40.753 42.059 0.196 0.000 1.628 36 L HN 0.364 nan 8.230 nan 0.000 0.868 37 P HA 0.251 nan 4.420 nan 0.000 0.273 37 P C -2.204 174.891 177.300 -0.343 0.000 1.250 37 P CA -0.860 62.056 63.100 -0.307 0.000 0.793 37 P CB 0.001 31.653 31.700 -0.080 0.000 1.011 38 P HA 0.283 nan 4.420 nan 0.000 0.279 38 P C -0.610 176.275 177.300 -0.692 0.000 1.252 38 P CA 0.158 62.827 63.100 -0.718 0.000 0.811 38 P CB 0.864 31.848 31.700 -1.194 0.000 1.035 39 H N 0.699 119.665 119.070 -0.174 0.000 2.894 39 H HA 0.429 5.004 4.556 0.033 0.000 0.368 39 H C 0.137 175.404 175.328 -0.101 0.000 1.181 39 H CA -0.335 55.651 56.048 -0.103 0.000 1.146 39 H CB 2.284 32.033 29.762 -0.022 0.000 1.839 39 H HN 0.551 nan 8.280 nan 0.000 0.557 40 N N 0.195 118.939 118.700 0.074 0.000 3.157 40 N HA 0.383 5.202 4.740 0.132 0.000 0.291 40 N C -1.387 174.121 175.510 -0.003 0.000 1.515 40 N CA -0.735 52.321 53.050 0.010 0.000 0.807 40 N CB 1.208 39.687 38.487 -0.013 0.000 1.672 40 N HN 0.463 nan 8.380 nan 0.000 0.592 41 I N 0.248 120.713 120.570 -0.175 0.000 2.493 41 I HA 0.344 4.593 4.170 0.132 0.000 0.279 41 I C -1.022 174.850 176.117 -0.407 0.000 1.045 41 I CA -0.265 60.807 61.300 -0.380 0.000 1.106 41 I CB 1.376 38.921 38.000 -0.758 0.000 1.216 41 I HN 0.300 nan 8.210 nan 0.000 0.459 42 L N 5.834 126.739 121.223 -0.530 0.000 2.305 42 L HA 0.540 4.959 4.340 0.132 0.000 0.284 42 L C -0.670 175.857 176.870 -0.573 0.000 1.013 42 L CA -0.601 53.909 54.840 -0.551 0.000 0.819 42 L CB 1.167 42.736 42.059 -0.817 0.000 1.227 42 L HN 0.331 nan 8.230 nan 0.000 0.417 43 F N 1.408 121.275 119.950 -0.138 0.000 2.443 43 F HA 0.094 4.701 4.527 0.133 0.000 0.353 43 F C 0.945 176.804 175.800 0.099 0.000 1.101 43 F CA -0.153 57.879 58.000 0.053 0.000 1.226 43 F CB 0.531 39.614 39.000 0.138 0.000 1.140 43 F HN 0.410 nan 8.300 nan 0.000 0.557 44 D N 3.545 124.142 120.400 0.327 0.000 2.336 44 D HA -0.029 4.691 4.640 0.132 0.000 0.249 44 D C 0.953 177.388 176.300 0.226 0.000 1.213 44 D CA -0.185 54.002 54.000 0.312 0.000 0.870 44 D CB 0.561 41.532 40.800 0.285 0.000 1.076 44 D HN 0.659 nan 8.370 nan 0.000 0.483 45 D N 3.426 123.930 120.400 0.174 0.000 2.263 45 D HA -0.188 4.531 4.640 0.132 0.000 0.208 45 D C 0.701 177.047 176.300 0.076 0.000 0.971 45 D CA 0.511 54.579 54.000 0.114 0.000 0.867 45 D CB 0.301 41.151 40.800 0.083 0.000 0.929 45 D HN 0.205 nan 8.370 nan 0.000 0.492 46 K N -0.152 120.294 120.400 0.077 0.000 2.444 46 K HA 0.075 4.474 4.320 0.132 0.000 0.193 46 K C 0.725 177.349 176.600 0.040 0.000 1.024 46 K CA 0.326 56.640 56.287 0.045 0.000 1.077 46 K CB 0.461 32.983 32.500 0.037 0.000 0.833 46 K HN 0.266 nan 8.250 nan 0.000 0.517 47 Q N 0.514 120.353 119.800 0.066 0.000 2.215 47 Q HA 0.165 4.584 4.340 0.132 0.000 0.337 47 Q C -0.108 175.921 176.000 0.048 0.000 0.887 47 Q CA -0.217 55.620 55.803 0.057 0.000 1.134 47 Q CB 0.685 29.473 28.738 0.083 0.000 1.303 47 Q HN 0.042 nan 8.270 nan 0.000 0.421 48 V N -3.268 116.630 119.914 -0.027 0.000 3.074 48 V HA 0.788 4.987 4.120 0.132 0.000 0.314 48 V C -2.824 173.116 176.094 -0.256 0.000 1.117 48 V CA -3.067 59.093 62.300 -0.234 0.000 1.014 48 V CB 1.882 33.615 31.823 -0.149 0.000 1.057 48 V HN -0.100 nan 8.190 nan 0.000 0.438 49 P HA 0.287 nan 4.420 nan 0.000 0.264 49 P C 0.975 178.208 177.300 -0.112 0.000 1.183 49 P CA 1.975 64.949 63.100 -0.209 0.000 0.763 49 P CB 0.641 32.224 31.700 -0.196 0.000 0.807 50 G N 3.253 112.015 108.800 -0.065 0.000 2.175 50 G HA2 -0.204 3.835 3.960 0.132 0.000 0.265 50 G HA3 -0.204 3.835 3.960 0.132 0.000 0.265 50 G C 0.659 175.541 174.900 -0.030 0.000 0.979 50 G CA 0.576 45.653 45.100 -0.038 0.000 0.663 50 G HN 0.974 nan 8.290 nan 0.000 0.533 51 A N -1.435 121.363 122.820 -0.036 0.000 2.596 51 A HA 0.027 4.426 4.320 0.132 0.000 0.300 51 A C 1.065 178.646 177.584 -0.005 0.000 1.495 51 A CA 2.079 54.107 52.037 -0.015 0.000 0.769 51 A CB -1.665 17.332 19.000 -0.004 0.000 1.047 51 A HN 2.296 nan 8.150 nan 0.000 0.436 52 S N -0.796 114.896 115.700 -0.013 0.000 2.430 52 S HA 0.421 4.970 4.470 0.132 0.000 0.289 52 S C 1.120 175.725 174.600 0.008 0.000 1.143 52 S CA 0.156 58.351 58.200 -0.008 0.000 1.067 52 S CB 0.955 64.142 63.200 -0.023 0.000 0.964 52 S HN 0.595 nan 8.310 nan 0.000 0.485 53 K N 3.585 123.992 120.400 0.012 0.000 2.097 53 K HA -0.119 4.280 4.320 0.132 0.000 0.205 53 K C 1.850 178.456 176.600 0.010 0.000 1.050 53 K CA 1.571 57.871 56.287 0.022 0.000 0.938 53 K CB -0.137 32.374 32.500 0.019 0.000 0.718 53 K HN 0.854 nan 8.250 nan 0.000 0.442 54 E N 0.459 120.654 120.200 -0.007 0.000 2.077 54 E HA -0.223 4.206 4.350 0.132 0.000 0.193 54 E C 2.028 178.606 176.600 -0.038 0.000 0.989 54 E CA 1.061 57.447 56.400 -0.023 0.000 0.800 54 E CB -0.068 29.614 29.700 -0.031 0.000 0.746 54 E HN 0.239 nan 8.360 nan 0.000 0.452 55 L N 0.832 122.031 121.223 -0.040 0.000 2.027 55 L HA -0.052 4.368 4.340 0.132 0.000 0.206 55 L C 2.286 179.135 176.870 -0.035 0.000 1.074 55 L CA 2.228 57.030 54.840 -0.063 0.000 0.745 55 L CB -0.836 41.198 42.059 -0.041 0.000 0.898 55 L HN 0.194 nan 8.230 nan 0.000 0.433 56 A N -0.789 122.049 122.820 0.030 0.000 1.902 56 A HA -0.224 4.175 4.320 0.132 0.000 0.217 56 A C 2.006 179.638 177.584 0.081 0.000 1.181 56 A CA 1.925 54.026 52.037 0.107 0.000 0.623 56 A CB -0.862 18.239 19.000 0.168 0.000 0.818 56 A HN 0.541 nan 8.150 nan 0.000 0.443 57 D N -0.569 119.852 120.400 0.035 0.000 2.144 57 D HA -0.141 4.578 4.640 0.132 0.000 0.199 57 D C 1.884 178.178 176.300 -0.010 0.000 0.984 57 D CA 1.508 55.516 54.000 0.013 0.000 0.834 57 D CB -0.239 40.559 40.800 -0.002 0.000 0.955 57 D HN 0.627 nan 8.370 nan 0.000 0.465 58 K N 0.539 120.916 120.400 -0.039 0.000 2.057 58 K HA -0.074 4.325 4.320 0.132 0.000 0.207 58 K C 2.001 178.579 176.600 -0.038 0.000 1.049 58 K CA 0.804 57.053 56.287 -0.063 0.000 0.931 58 K CB -0.036 32.386 32.500 -0.131 0.000 0.714 58 K HN 0.126 nan 8.250 nan 0.000 0.440 59 L N 0.858 122.037 121.223 -0.073 0.000 2.418 59 L HA 0.059 4.478 4.340 0.132 0.000 0.218 59 L C 0.673 177.643 176.870 0.167 0.000 1.125 59 L CA -0.207 54.583 54.840 -0.083 0.000 0.835 59 L CB 0.140 41.844 42.059 -0.592 0.000 0.953 59 L HN 0.016 nan 8.230 nan 0.000 0.454 60 S N -0.743 115.052 115.700 0.158 0.000 2.576 60 S HA 0.067 4.617 4.470 0.132 0.000 0.276 60 S C 0.122 174.626 174.600 -0.161 0.000 1.339 60 S CA -0.241 58.017 58.200 0.095 0.000 1.039 60 S CB 0.487 63.709 63.200 0.036 0.000 0.902 60 S HN 0.188 nan 8.310 nan 0.000 0.516 61 H N 2.142 120.913 119.070 -0.499 0.000 2.572 61 H HA 0.262 4.911 4.556 0.155 0.000 0.248 61 H C 0.969 176.094 175.328 -0.338 0.000 1.397 61 H CA -0.362 55.307 56.048 -0.630 0.000 1.319 61 H CB 0.082 29.145 29.762 -1.164 0.000 1.452 61 H HN 0.675 nan 8.280 nan 0.000 0.535 62 S N 1.383 116.938 115.700 -0.241 0.000 2.428 62 S HA -0.132 4.417 4.470 0.132 0.000 0.230 62 S C 1.141 175.692 174.600 -0.081 0.000 1.014 62 S CA 0.397 58.518 58.200 -0.132 0.000 0.957 62 S CB -0.072 63.063 63.200 -0.109 0.000 0.784 62 S HN 0.475 nan 8.310 nan 0.000 0.499 63 Q N 1.476 121.182 119.800 -0.156 0.000 2.337 63 Q HA 0.358 4.777 4.340 0.132 0.000 0.270 63 Q C -0.166 175.921 176.000 0.144 0.000 1.002 63 Q CA -0.266 55.521 55.803 -0.026 0.000 0.888 63 Q CB -0.071 28.616 28.738 -0.084 0.000 1.222 63 Q HN 0.614 nan 8.270 nan 0.000 0.400 64 L N 4.202 125.493 121.223 0.114 0.000 2.490 64 L HA 0.203 4.622 4.340 0.132 0.000 0.274 64 L C 0.693 177.643 176.870 0.133 0.000 1.201 64 L CA 0.359 55.230 54.840 0.051 0.000 0.869 64 L CB 0.303 42.339 42.059 -0.039 0.000 1.123 64 L HN 0.703 nan 8.230 nan 0.000 0.484 65 M N 3.508 123.110 119.600 0.004 0.000 2.080 65 M HA 0.200 4.759 4.480 0.132 0.000 0.350 65 M C -0.061 176.232 176.300 -0.011 0.000 1.143 65 M CA -0.095 55.240 55.300 0.060 0.000 1.064 65 M CB 0.869 33.462 32.600 -0.012 0.000 1.429 65 M HN 0.441 nan 8.290 nan 0.000 0.418 66 F N -0.413 119.558 119.950 0.035 0.000 2.530 66 F HA 0.135 4.759 4.527 0.163 0.000 0.292 66 F C 1.212 177.034 175.800 0.038 0.000 1.109 66 F CA 0.232 58.246 58.000 0.022 0.000 1.450 66 F CB 0.459 39.469 39.000 0.016 0.000 1.114 66 F HN 0.350 nan 8.300 nan 0.000 0.560 67 S N 1.194 117.028 115.700 0.222 0.000 2.565 67 S HA 0.268 4.817 4.470 0.132 0.000 0.274 67 S C -2.367 172.307 174.600 0.123 0.000 1.309 67 S CA -1.222 57.073 58.200 0.158 0.000 1.043 67 S CB 0.824 64.101 63.200 0.129 0.000 0.939 67 S HN -0.210 nan 8.310 nan 0.000 0.504 68 P HA 0.144 nan 4.420 nan 0.000 0.265 68 P C 0.930 178.283 177.300 0.089 0.000 1.193 68 P CA 0.878 64.034 63.100 0.093 0.000 0.765 68 P CB 0.166 31.912 31.700 0.076 0.000 0.823 69 G N 1.620 110.476 108.800 0.093 0.000 2.175 69 G HA2 -0.330 3.709 3.960 0.132 0.000 0.265 69 G HA3 -0.330 3.709 3.960 0.132 0.000 0.265 69 G C 0.288 175.245 174.900 0.096 0.000 0.979 69 G CA 0.166 45.318 45.100 0.088 0.000 0.663 69 G HN 0.639 nan 8.290 nan 0.000 0.533 70 E N 0.947 121.210 120.200 0.106 0.000 2.452 70 E HA 0.422 4.851 4.350 0.132 0.000 0.261 70 E C 0.771 177.441 176.600 0.117 0.000 0.987 70 E CA 0.556 57.020 56.400 0.106 0.000 0.926 70 E CB 0.246 30.010 29.700 0.106 0.000 0.934 70 E HN 0.627 nan 8.360 nan 0.000 0.452 71 S N 3.447 119.221 115.700 0.124 0.000 2.599 71 S HA 0.535 5.085 4.470 0.132 0.000 0.294 71 S C -1.343 173.387 174.600 0.217 0.000 1.094 71 S CA -0.902 57.397 58.200 0.165 0.000 0.931 71 S CB 1.411 64.690 63.200 0.132 0.000 1.093 71 S HN 0.547 nan 8.310 nan 0.000 0.488 72 Y N 0.813 121.188 120.300 0.125 0.000 2.470 72 Y HA 0.597 5.221 4.550 0.124 0.000 0.341 72 Y C -1.196 174.885 175.900 0.301 0.000 1.021 72 Y CA -0.710 57.478 58.100 0.148 0.000 1.025 72 Y CB 1.619 40.083 38.460 0.006 0.000 1.266 72 Y HN 1.041 nan 8.280 nan 0.000 0.448 73 E N 5.571 125.478 120.200 -0.488 0.000 2.367 73 E HA 0.709 5.138 4.350 0.132 0.000 0.273 73 E C -1.873 174.407 176.600 -0.533 0.000 0.903 73 E CA -1.033 55.159 56.400 -0.347 0.000 0.764 73 E CB 2.983 32.594 29.700 -0.148 0.000 1.252 73 E HN 0.594 nan 8.360 nan 0.000 0.446 74 I N 1.407 121.805 120.570 -0.286 0.000 2.498 74 I HA 0.269 4.518 4.170 0.132 0.000 0.290 74 I C -0.718 175.126 176.117 -0.455 0.000 1.032 74 I CA -0.798 60.263 61.300 -0.398 0.000 1.073 74 I CB 2.453 40.165 38.000 -0.480 0.000 1.251 74 I HN 0.516 nan 8.210 nan 0.000 0.426 75 T N 6.006 120.272 114.554 -0.479 0.000 2.749 75 T HA 0.396 4.825 4.350 0.132 0.000 0.287 75 T C -0.244 173.944 174.700 -0.853 0.000 0.970 75 T CA -0.175 61.673 62.100 -0.420 0.000 0.980 75 T CB 0.158 68.897 68.868 -0.215 0.000 0.924 75 T HN 0.148 nan 8.240 nan 0.000 0.456 76 F N 3.799 123.337 119.950 -0.687 0.000 2.567 76 F HA 0.259 4.863 4.527 0.128 0.000 0.352 76 F C 1.491 177.001 175.800 -0.484 0.000 1.229 76 F CA -0.592 56.817 58.000 -0.984 0.000 1.228 76 F CB -0.214 38.413 39.000 -0.621 0.000 1.568 76 F HN 0.514 nan 8.300 nan 0.000 0.634 77 S N -0.271 115.251 115.700 -0.297 0.000 2.690 77 S HA 0.251 4.800 4.470 0.132 0.000 0.285 77 S C 1.423 176.161 174.600 0.229 0.000 1.135 77 S CA -0.067 58.150 58.200 0.028 0.000 1.020 77 S CB 1.087 64.313 63.200 0.042 0.000 1.159 77 S HN 0.412 nan 8.310 nan 0.000 0.534 78 S N -0.553 115.250 115.700 0.173 0.000 2.474 78 S HA -0.105 4.444 4.470 0.132 0.000 0.235 78 S C 1.135 175.845 174.600 0.184 0.000 0.997 78 S CA 1.008 59.307 58.200 0.165 0.000 0.949 78 S CB -1.494 61.765 63.200 0.099 0.000 0.766 78 S HN 0.874 nan 8.310 nan 0.000 0.517 79 D N -0.716 119.809 120.400 0.208 0.000 2.363 79 D HA 0.162 4.881 4.640 0.132 0.000 0.226 79 D C -0.031 176.235 176.300 -0.057 0.000 1.020 79 D CA -0.282 53.753 54.000 0.058 0.000 0.892 79 D CB -0.995 39.780 40.800 -0.042 0.000 0.900 79 D HN 0.632 nan 8.370 nan 0.000 0.531 80 F N 1.340 121.330 119.950 0.066 0.000 2.375 80 F HA 0.422 5.027 4.527 0.130 0.000 0.361 80 F C -2.024 173.899 175.800 0.205 0.000 1.117 80 F CA -2.902 55.190 58.000 0.153 0.000 1.037 80 F CB 1.466 40.559 39.000 0.156 0.000 1.192 80 F HN -0.115 nan 8.300 nan 0.000 0.452 81 P HA 0.118 nan 4.420 nan 0.000 0.269 81 P C -0.416 177.070 177.300 0.309 0.000 1.215 81 P CA -0.357 62.893 63.100 0.251 0.000 0.780 81 P CB 0.694 32.482 31.700 0.146 0.000 0.898 82 A N 1.270 124.205 122.820 0.191 0.000 2.483 82 A HA 0.534 4.933 4.320 0.132 0.000 0.238 82 A C 0.844 178.513 177.584 0.142 0.000 1.070 82 A CA 1.007 53.138 52.037 0.157 0.000 0.770 82 A CB -0.911 18.141 19.000 0.087 0.000 1.008 82 A HN 0.931 nan 8.150 nan 0.000 0.497 83 G N -0.308 108.579 108.800 0.146 0.000 2.346 83 G HA2 0.494 4.533 3.960 0.132 0.000 0.294 83 G HA3 0.494 4.533 3.960 0.132 0.000 0.294 83 G C -0.312 174.672 174.900 0.141 0.000 1.294 83 G CA 0.022 45.166 45.100 0.074 0.000 0.962 83 G HN 1.944 nan 8.290 nan 0.000 0.508 84 T N -2.057 112.530 114.554 0.055 0.000 2.902 84 T HA 0.710 5.139 4.350 0.132 0.000 0.283 84 T C -1.109 173.662 174.700 0.120 0.000 1.009 84 T CA -0.482 61.706 62.100 0.147 0.000 1.051 84 T CB 1.755 70.673 68.868 0.084 0.000 0.999 84 T HN 0.797 nan 8.240 nan 0.000 0.474 85 Y N 0.637 121.054 120.300 0.195 0.000 2.332 85 Y HA 0.434 5.063 4.550 0.132 0.000 0.326 85 Y C 0.503 176.667 175.900 0.440 0.000 0.978 85 Y CA -0.858 57.466 58.100 0.374 0.000 1.205 85 Y CB 1.809 40.565 38.460 0.493 0.000 1.131 85 Y HN 0.745 nan 8.280 nan 0.000 0.462 86 T N 4.678 119.490 114.554 0.431 0.000 2.837 86 T HA 0.501 4.930 4.350 0.132 0.000 0.285 86 T C -0.917 173.905 174.700 0.203 0.000 0.984 86 T CA -0.400 61.842 62.100 0.237 0.000 1.049 86 T CB 0.316 69.260 68.868 0.128 0.000 0.947 86 T HN 0.519 nan 8.240 nan 0.000 0.472 87 Y N 0.942 121.158 120.300 -0.140 0.000 2.638 87 Y HA 0.801 5.426 4.550 0.125 0.000 0.339 87 Y C -1.217 174.595 175.900 -0.147 0.000 1.084 87 Y CA -1.933 55.888 58.100 -0.464 0.000 1.068 87 Y CB 1.187 38.843 38.460 -1.341 0.000 1.294 87 Y HN 0.745 nan 8.280 nan 0.000 0.480 88 Y N -1.156 119.102 120.300 -0.070 0.000 2.670 88 Y HA 0.623 5.253 4.550 0.133 0.000 0.334 88 Y C -1.413 174.640 175.900 0.255 0.000 1.185 88 Y CA -2.307 55.845 58.100 0.087 0.000 1.053 88 Y CB 0.869 39.350 38.460 0.036 0.000 1.298 88 Y HN 1.051 nan 8.280 nan 0.000 0.459 89 C N 2.448 122.050 119.300 0.503 0.000 2.285 89 C HA 0.782 5.321 4.460 0.132 0.000 0.335 89 C C 1.541 176.688 174.990 0.261 0.000 1.267 89 C CA 0.300 59.499 59.018 0.303 0.000 1.762 89 C CB -0.413 27.471 27.740 0.239 0.000 2.365 89 C HN 1.099 nan 8.230 nan 0.000 0.527 90 A N 6.981 129.885 122.820 0.140 0.000 1.877 90 A HA 0.055 4.454 4.320 0.132 0.000 0.216 90 A C -0.223 177.328 177.584 -0.055 0.000 1.186 90 A CA 1.627 53.753 52.037 0.149 0.000 0.620 90 A CB -1.675 17.383 19.000 0.096 0.000 0.822 90 A HN 0.758 nan 8.150 nan 0.000 0.443 91 P HA -0.157 nan 4.420 nan 0.000 0.216 91 P C 0.263 177.178 177.300 -0.643 0.000 1.150 91 P CA 1.587 64.362 63.100 -0.540 0.000 0.843 91 P CB -0.186 30.990 31.700 -0.873 0.000 0.787 92 H N -3.059 115.933 119.070 -0.130 0.000 2.581 92 H HA 0.292 4.912 4.556 0.108 0.000 0.275 92 H C 1.787 177.095 175.328 -0.033 0.000 1.126 92 H CA -0.402 55.538 56.048 -0.180 0.000 1.097 92 H CB 0.158 29.761 29.762 -0.265 0.000 1.626 92 H HN -0.072 nan 8.280 nan 0.000 0.565 93 R N 0.923 121.462 120.500 0.066 0.000 2.091 93 R HA -0.112 4.307 4.340 0.132 0.000 0.238 93 R C 2.217 178.521 176.300 0.006 0.000 1.136 93 R CA 1.542 57.674 56.100 0.054 0.000 0.959 93 R CB -0.415 29.863 30.300 -0.036 0.000 0.856 93 R HN 0.460 nan 8.270 nan 0.000 0.437 94 G N -0.521 108.275 108.800 -0.007 0.000 2.448 94 G HA2 -0.217 3.822 3.960 0.132 0.000 0.219 94 G HA3 -0.217 3.822 3.960 0.132 0.000 0.219 94 G C 1.211 176.129 174.900 0.030 0.000 1.127 94 G CA 0.690 45.787 45.100 -0.005 0.000 0.766 94 G HN 0.470 nan 8.290 nan 0.000 0.552 95 A N -0.605 122.257 122.820 0.070 0.000 2.275 95 A HA 0.508 4.908 4.320 0.132 0.000 0.212 95 A C 1.801 179.449 177.584 0.108 0.000 1.201 95 A CA 1.137 53.242 52.037 0.113 0.000 0.843 95 A CB -0.232 18.893 19.000 0.207 0.000 0.873 95 A HN 1.537 nan 8.150 nan 0.000 0.492 96 G N -0.989 107.863 108.800 0.086 0.000 2.132 96 G HA2 -0.236 3.803 3.960 0.132 0.000 0.228 96 G HA3 -0.236 3.803 3.960 0.132 0.000 0.228 96 G C 0.174 175.141 174.900 0.111 0.000 1.000 96 G CA 0.227 45.373 45.100 0.077 0.000 0.693 96 G HN 0.604 nan 8.290 nan 0.000 0.515 97 M N 1.460 121.151 119.600 0.151 0.000 2.775 97 M HA 0.536 5.095 4.480 0.132 0.000 0.313 97 M C -0.361 176.132 176.300 0.322 0.000 1.429 97 M CA 0.046 55.441 55.300 0.159 0.000 1.494 97 M CB 0.132 32.791 32.600 0.098 0.000 1.274 97 M HN 0.021 nan 8.290 nan 0.000 0.491 98 V N 2.896 122.989 119.914 0.299 0.000 3.078 98 V HA 0.970 5.169 4.120 0.132 0.000 0.311 98 V C 0.177 176.213 176.094 -0.098 0.000 1.138 98 V CA -0.780 61.594 62.300 0.124 0.000 1.007 98 V CB 2.226 34.073 31.823 0.040 0.000 1.045 98 V HN 0.807 nan 8.190 nan 0.000 0.432 99 G N 0.796 109.137 108.800 -0.765 0.000 2.682 99 G HA2 0.682 4.721 3.960 0.132 0.000 0.290 99 G HA3 0.682 4.721 3.960 0.132 0.000 0.290 99 G C -1.718 172.784 174.900 -0.664 0.000 1.425 99 G CA -0.649 43.940 45.100 -0.851 0.000 0.807 99 G HN 0.625 nan 8.290 nan 0.000 0.482 100 K N 0.103 120.414 120.400 -0.147 0.000 2.553 100 K HA 0.577 4.976 4.320 0.132 0.000 0.250 100 K C -1.446 175.273 176.600 0.199 0.000 0.953 100 K CA -0.751 55.591 56.287 0.092 0.000 0.800 100 K CB 1.374 33.894 32.500 0.033 0.000 1.243 100 K HN 0.562 nan 8.250 nan 0.000 0.435 101 I N 3.526 124.282 120.570 0.309 0.000 2.354 101 I HA 0.381 4.630 4.170 0.132 0.000 0.292 101 I C 0.377 176.511 176.117 0.028 0.000 0.989 101 I CA -0.454 60.892 61.300 0.076 0.000 1.188 101 I CB 1.536 39.529 38.000 -0.012 0.000 1.342 101 I HN 0.666 nan 8.210 nan 0.000 0.457 102 T N 5.952 120.437 114.554 -0.116 0.000 2.743 102 T HA 0.404 4.834 4.350 0.132 0.000 0.292 102 T C 0.135 174.701 174.700 -0.225 0.000 0.972 102 T CA -0.375 61.670 62.100 -0.092 0.000 0.967 102 T CB 1.218 70.027 68.868 -0.097 0.000 0.926 102 T HN 0.230 nan 8.240 nan 0.000 0.459 103 V N 4.985 124.819 119.914 -0.134 0.000 2.348 103 V HA 0.235 4.434 4.120 0.132 0.000 0.270 103 V C 0.611 176.643 176.094 -0.103 0.000 1.037 103 V CA -0.784 61.397 62.300 -0.199 0.000 0.872 103 V CB 0.759 32.530 31.823 -0.088 0.000 1.002 103 V HN 0.760 nan 8.190 nan 0.000 0.464 104 E N 2.843 122.923 120.200 -0.201 0.000 2.374 104 E HA 0.597 5.027 4.350 0.132 0.000 0.260 104 E C 0.357 176.945 176.600 -0.020 0.000 1.101 104 E CA 0.123 56.442 56.400 -0.135 0.000 0.907 104 E CB 2.106 31.640 29.700 -0.276 0.000 1.014 104 E HN 0.821 nan 8.360 nan 0.000 0.427 105 G N 0.000 108.814 108.800 0.024 0.000 5.446 105 G HA2 0.000 4.039 3.960 0.132 0.000 0.244 105 G HA3 0.000 4.039 3.960 0.132 0.000 0.244 105 G CA 0.000 45.133 45.100 0.054 0.000 0.502 105 G HN 0.000 nan 8.290 nan 0.000 0.925