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 1prt_1_F DATA FIRST_RESID 2 DATA SEQUENCE LPTHLYKNFT VQELALKLKG KNQEFcLTAF MSGRSLVRAc LSDAGHEHDT DATA SEQUENCE WFDTMLGFAI SAYALKSRIA LTVEDSPYPG TPGDLLELQI cPLNGYcE 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 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.822 176.870 -0.081 0.000 1.165 2 L CA 0.000 54.813 54.840 -0.046 0.000 0.813 2 L CB 0.000 42.036 42.059 -0.038 0.000 0.961 3 P HA 0.073 nan 4.420 nan 0.000 0.258 3 P C 0.319 177.386 177.300 -0.387 0.000 1.563 3 P CA 0.652 63.648 63.100 -0.173 0.000 1.241 3 P CB 0.187 31.871 31.700 -0.027 0.000 1.811 4 T N 2.622 116.954 114.554 -0.369 0.000 2.766 4 T HA 0.225 4.578 4.350 0.005 0.000 0.295 4 T C 0.132 174.401 174.700 -0.718 0.000 1.024 4 T CA 0.022 61.921 62.100 -0.335 0.000 1.018 4 T CB 0.366 69.144 68.868 -0.151 0.000 1.002 4 T HN 0.373 nan 8.240 nan 0.000 0.532 5 H N -0.555 118.544 119.070 0.049 0.000 3.042 5 H HA 0.529 5.088 4.556 0.005 0.000 0.346 5 H C -1.066 174.239 175.328 -0.039 0.000 1.294 5 H CA -0.682 55.353 56.048 -0.022 0.000 1.141 5 H CB 1.657 31.442 29.762 0.039 0.000 1.872 5 H HN 0.391 nan 8.280 nan 0.000 0.541 6 L N 1.319 122.464 121.223 -0.129 0.000 2.370 6 L HA 0.513 4.856 4.340 0.005 0.000 0.266 6 L C -1.605 175.017 176.870 -0.413 0.000 1.002 6 L CA -0.764 54.025 54.840 -0.085 0.000 0.818 6 L CB 1.734 43.781 42.059 -0.021 0.000 1.325 6 L HN 0.492 nan 8.230 nan 0.000 0.418 7 Y N 2.866 123.245 120.300 0.130 0.000 2.322 7 Y HA 0.432 4.985 4.550 0.005 0.000 0.324 7 Y C -0.504 175.595 175.900 0.331 0.000 1.027 7 Y CA -0.807 57.441 58.100 0.246 0.000 1.179 7 Y CB 1.636 40.092 38.460 -0.007 0.000 1.136 7 Y HN 0.357 nan 8.280 nan 0.000 0.449 8 K N 1.947 122.571 120.400 0.373 0.000 2.106 8 K HA 0.344 4.667 4.320 0.005 0.000 0.246 8 K C 0.058 176.787 176.600 0.215 0.000 0.987 8 K CA -0.889 55.553 56.287 0.258 0.000 0.904 8 K CB 0.669 33.250 32.500 0.136 0.000 1.071 8 K HN 0.704 nan 8.250 nan 0.000 0.453 9 N N 0.874 119.662 118.700 0.147 0.000 2.716 9 N HA -0.231 4.512 4.740 0.005 0.000 0.250 9 N C -1.065 174.392 175.510 -0.087 0.000 1.033 9 N CA 0.897 53.976 53.050 0.048 0.000 0.727 9 N CB -0.998 37.544 38.487 0.092 0.000 0.950 9 N HN 0.291 nan 8.380 nan 0.000 0.541 10 F N 0.130 120.096 119.950 0.025 0.000 2.440 10 F HA 0.372 4.902 4.527 0.005 0.000 0.328 10 F C 1.286 177.084 175.800 -0.004 0.000 1.070 10 F CA -0.122 57.874 58.000 -0.006 0.000 1.011 10 F CB 1.639 40.656 39.000 0.029 0.000 1.226 10 F HN -0.270 nan 8.300 nan 0.000 0.491 11 T N 1.947 116.658 114.554 0.261 0.000 2.888 11 T HA 0.491 4.844 4.350 0.005 0.000 0.284 11 T C -0.996 173.834 174.700 0.216 0.000 1.017 11 T CA -0.628 61.581 62.100 0.182 0.000 1.022 11 T CB 1.356 70.324 68.868 0.167 0.000 1.013 11 T HN 0.272 nan 8.240 nan 0.000 0.465 12 V N 3.865 123.858 119.914 0.133 0.000 2.455 12 V HA 0.278 4.401 4.120 0.005 0.000 0.273 12 V C 0.954 177.154 176.094 0.176 0.000 1.045 12 V CA -0.112 62.278 62.300 0.151 0.000 0.976 12 V CB 1.002 32.925 31.823 0.167 0.000 0.993 12 V HN 0.931 nan 8.190 nan 0.000 0.475 13 Q N 2.146 122.050 119.800 0.174 0.000 2.431 13 Q HA 0.249 4.593 4.340 0.005 0.000 0.244 13 Q C 0.097 176.181 176.000 0.140 0.000 0.880 13 Q CA 0.396 56.280 55.803 0.134 0.000 0.954 13 Q CB 0.907 29.668 28.738 0.038 0.000 1.105 13 Q HN 0.851 nan 8.270 nan 0.000 0.558 14 E N 0.522 120.781 120.200 0.099 0.000 2.293 14 E HA 0.441 4.794 4.350 0.005 0.000 0.270 14 E C -1.745 174.860 176.600 0.008 0.000 0.879 14 E CA -0.664 55.756 56.400 0.033 0.000 0.756 14 E CB 2.498 32.194 29.700 -0.007 0.000 1.208 14 E HN -0.109 nan 8.360 nan 0.000 0.428 15 L N 1.666 122.848 121.223 -0.068 0.000 2.436 15 L HA 0.774 5.117 4.340 0.005 0.000 0.268 15 L C -1.849 174.985 176.870 -0.061 0.000 0.974 15 L CA -0.456 54.339 54.840 -0.076 0.000 0.826 15 L CB 1.862 43.779 42.059 -0.236 0.000 1.291 15 L HN 0.697 nan 8.230 nan 0.000 0.406 16 A N 4.398 127.228 122.820 0.016 0.000 2.513 16 A HA 0.674 4.997 4.320 0.005 0.000 0.296 16 A C -2.288 175.360 177.584 0.106 0.000 1.052 16 A CA -0.409 51.644 52.037 0.026 0.000 0.714 16 A CB 1.375 20.374 19.000 -0.002 0.000 1.279 16 A HN 0.664 nan 8.150 nan 0.000 0.397 17 L N 2.191 123.468 121.223 0.089 0.000 2.276 17 L HA 0.766 5.109 4.340 0.005 0.000 0.286 17 L C -0.206 176.720 176.870 0.093 0.000 1.024 17 L CA 0.224 55.145 54.840 0.136 0.000 0.826 17 L CB 0.505 42.618 42.059 0.089 0.000 1.211 17 L HN 0.792 nan 8.230 nan 0.000 0.422 18 K N 3.316 123.781 120.400 0.109 0.000 2.213 18 K HA 0.679 5.002 4.320 0.005 0.000 0.254 18 K C -1.841 174.800 176.600 0.068 0.000 1.062 18 K CA -0.970 55.356 56.287 0.065 0.000 0.884 18 K CB 1.534 34.059 32.500 0.043 0.000 1.437 18 K HN 0.328 nan 8.250 nan 0.000 0.464 19 L N 1.578 122.823 121.223 0.037 0.000 2.333 19 L HA 0.406 4.749 4.340 0.005 0.000 0.280 19 L C -1.149 175.732 176.870 0.018 0.000 1.004 19 L CA -0.165 54.689 54.840 0.023 0.000 0.820 19 L CB 1.394 43.458 42.059 0.008 0.000 1.247 19 L HN 0.415 nan 8.230 nan 0.000 0.416 20 K N 4.036 124.446 120.400 0.018 0.000 2.347 20 K HA 0.544 4.867 4.320 0.005 0.000 0.262 20 K C 0.756 177.356 176.600 0.001 0.000 1.052 20 K CA 0.481 56.774 56.287 0.010 0.000 0.946 20 K CB 0.302 32.815 32.500 0.021 0.000 1.220 20 K HN 0.840 nan 8.250 nan 0.000 0.450 21 G N 4.156 112.953 108.800 -0.005 0.000 2.675 21 G HA2 -0.344 3.619 3.960 0.005 0.000 0.312 21 G HA3 -0.344 3.619 3.960 0.005 0.000 0.312 21 G C 0.167 175.062 174.900 -0.008 0.000 1.186 21 G CA 0.499 45.594 45.100 -0.008 0.000 0.965 21 G HN 0.534 nan 8.290 nan 0.000 0.548 22 K N 1.705 122.099 120.400 -0.009 0.000 2.972 22 K HA 0.445 4.769 4.320 0.005 0.000 0.209 22 K C -0.510 176.078 176.600 -0.021 0.000 1.128 22 K CA 0.006 56.285 56.287 -0.013 0.000 1.024 22 K CB 0.080 32.573 32.500 -0.011 0.000 0.754 22 K HN 0.506 nan 8.250 nan 0.000 0.454 23 N N -0.067 118.620 118.700 -0.021 0.000 2.225 23 N HA 0.257 5.000 4.740 0.005 0.000 0.298 23 N C -1.123 174.362 175.510 -0.042 0.000 1.076 23 N CA -0.863 52.164 53.050 -0.038 0.000 0.792 23 N CB 1.477 39.952 38.487 -0.020 0.000 1.498 23 N HN -0.053 nan 8.380 nan 0.000 0.474 24 Q N 1.031 120.763 119.800 -0.114 0.000 2.417 24 Q HA 0.199 4.543 4.340 0.005 0.000 0.241 24 Q C -0.633 175.382 176.000 0.026 0.000 1.008 24 Q CA 0.479 56.210 55.803 -0.120 0.000 0.901 24 Q CB 1.078 29.585 28.738 -0.385 0.000 1.259 24 Q HN 0.546 nan 8.270 nan 0.000 0.489 25 E N 1.393 121.746 120.200 0.255 0.000 2.388 25 E HA 0.308 4.661 4.350 0.005 0.000 0.289 25 E C -1.892 174.985 176.600 0.461 0.000 0.944 25 E CA -0.359 56.284 56.400 0.405 0.000 0.792 25 E CB 1.186 30.995 29.700 0.183 0.000 1.239 25 E HN 0.443 nan 8.360 nan 0.000 0.412 26 F N 2.324 122.378 119.950 0.173 0.000 2.577 26 F HA 0.851 5.383 4.527 0.007 0.000 0.318 26 F C -1.464 174.297 175.800 -0.067 0.000 1.065 26 F CA -0.637 57.358 58.000 -0.010 0.000 0.929 26 F CB 1.294 40.215 39.000 -0.132 0.000 1.237 26 F HN 0.437 nan 8.300 nan 0.000 0.468 27 c N 3.329 121.725 118.600 -0.340 0.000 2.994 27 c HA 0.866 5.439 4.570 0.005 0.000 0.305 27 c C -0.714 173.211 174.090 -0.274 0.000 1.251 27 c CA -0.974 55.097 56.329 -0.430 0.000 1.478 27 c CB 1.200 43.588 42.510 -0.202 0.000 1.922 27 c HN 1.050 nan 8.230 nan 0.000 0.472 28 L N -0.636 120.425 121.223 -0.270 0.000 2.350 28 L HA 0.962 5.305 4.340 0.005 0.000 0.260 28 L C -0.451 176.350 176.870 -0.114 0.000 1.015 28 L CA -0.295 54.468 54.840 -0.129 0.000 0.821 28 L CB 1.634 43.640 42.059 -0.088 0.000 1.370 28 L HN 0.565 nan 8.230 nan 0.000 0.416 29 T N 1.269 115.792 114.554 -0.052 0.000 2.815 29 T HA 0.803 5.156 4.350 0.005 0.000 0.289 29 T C -0.252 174.451 174.700 0.005 0.000 1.000 29 T CA -0.279 61.793 62.100 -0.047 0.000 0.958 29 T CB 1.416 70.273 68.868 -0.018 0.000 0.944 29 T HN 0.939 nan 8.240 nan 0.000 0.442 30 A N 3.634 126.415 122.820 -0.066 0.000 2.290 30 A HA 0.814 5.137 4.320 0.005 0.000 0.310 30 A C -0.794 176.887 177.584 0.160 0.000 1.202 30 A CA -0.634 51.394 52.037 -0.015 0.000 0.837 30 A CB 0.207 19.032 19.000 -0.293 0.000 1.139 30 A HN 0.834 nan 8.150 nan 0.000 0.509 31 F N 2.354 122.467 119.950 0.271 0.000 2.565 31 F HA 0.760 5.290 4.527 0.005 0.000 0.313 31 F C -0.883 175.187 175.800 0.450 0.000 1.091 31 F CA -1.112 57.105 58.000 0.361 0.000 0.915 31 F CB 1.798 40.889 39.000 0.151 0.000 1.208 31 F HN 0.557 nan 8.300 nan 0.000 0.453 32 M N 5.262 124.520 119.600 -0.571 0.000 2.263 32 M HA 0.248 4.732 4.480 0.005 0.000 0.295 32 M C 0.564 176.239 176.300 -1.042 0.000 1.028 32 M CA -0.472 54.193 55.300 -1.058 0.000 0.921 32 M CB 2.175 34.047 32.600 -1.213 0.000 1.601 32 M HN 0.936 nan 8.290 nan 0.000 0.440 33 S N 3.123 118.226 115.700 -0.994 0.000 2.390 33 S HA -0.194 4.279 4.470 0.005 0.000 0.234 33 S C 1.465 175.992 174.600 -0.121 0.000 1.063 33 S CA 2.644 60.634 58.200 -0.350 0.000 1.108 33 S CB -0.528 62.593 63.200 -0.132 0.000 0.975 33 S HN 1.032 nan 8.310 nan 0.000 0.442 34 G N 2.211 110.919 108.800 -0.153 0.000 2.586 34 G HA2 0.013 3.976 3.960 0.005 0.000 0.215 34 G HA3 0.013 3.976 3.960 0.005 0.000 0.215 34 G C 0.685 175.583 174.900 -0.002 0.000 1.128 34 G CA 0.678 45.742 45.100 -0.059 0.000 0.774 34 G HN 0.728 nan 8.290 nan 0.000 0.543 35 R N -1.185 119.325 120.500 0.015 0.000 3.317 35 R HA 0.485 4.828 4.340 0.005 0.000 0.259 35 R C 0.102 176.512 176.300 0.184 0.000 1.143 35 R CA 0.001 56.163 56.100 0.103 0.000 0.969 35 R CB -0.345 30.029 30.300 0.124 0.000 1.465 35 R HN 0.111 nan 8.270 nan 0.000 0.430 36 S N 0.439 116.240 115.700 0.169 0.000 2.626 36 S HA 0.363 4.836 4.470 0.005 0.000 0.257 36 S C 0.458 175.169 174.600 0.186 0.000 1.288 36 S CA -0.708 57.581 58.200 0.148 0.000 0.980 36 S CB 0.212 63.462 63.200 0.082 0.000 0.975 36 S HN 0.368 nan 8.310 nan 0.000 0.577 37 L N 0.973 122.257 121.223 0.102 0.000 2.307 37 L HA 0.517 4.860 4.340 0.005 0.000 0.282 37 L C -0.927 175.870 176.870 -0.123 0.000 1.051 37 L CA -1.038 53.836 54.840 0.055 0.000 0.804 37 L CB 1.624 43.708 42.059 0.042 0.000 1.197 37 L HN 0.457 nan 8.230 nan 0.000 0.431 38 V N 3.556 123.290 119.914 -0.300 0.000 2.311 38 V HA 0.374 4.497 4.120 0.005 0.000 0.275 38 V C 0.009 175.897 176.094 -0.343 0.000 1.022 38 V CA -0.557 61.437 62.300 -0.511 0.000 0.830 38 V CB 1.120 32.286 31.823 -1.093 0.000 1.012 38 V HN 0.633 nan 8.190 nan 0.000 0.452 39 R N 3.157 123.516 120.500 -0.236 0.000 2.294 39 R HA 0.815 5.159 4.340 0.005 0.000 0.319 39 R C -0.306 175.892 176.300 -0.170 0.000 0.984 39 R CA 0.097 56.093 56.100 -0.173 0.000 0.861 39 R CB 1.787 32.019 30.300 -0.112 0.000 1.104 39 R HN 0.880 nan 8.270 nan 0.000 0.451 40 A N 2.324 125.032 122.820 -0.187 0.000 2.449 40 A HA 0.668 4.991 4.320 0.005 0.000 0.302 40 A C -1.205 176.229 177.584 -0.251 0.000 1.048 40 A CA -0.638 51.294 52.037 -0.175 0.000 0.708 40 A CB 1.226 20.128 19.000 -0.164 0.000 1.274 40 A HN 0.764 nan 8.150 nan 0.000 0.410 41 c N 1.377 119.847 118.600 -0.216 0.000 2.563 41 c HA 0.722 5.295 4.570 0.005 0.000 0.314 41 c C -0.395 173.549 174.090 -0.243 0.000 1.199 41 c CA -0.624 55.530 56.329 -0.291 0.000 1.564 41 c CB 1.109 43.535 42.510 -0.140 0.000 2.173 41 c HN 0.840 nan 8.230 nan 0.000 0.485 42 L N 2.764 123.767 121.223 -0.367 0.000 2.325 42 L HA 0.510 4.854 4.340 0.005 0.000 0.281 42 L C -0.356 176.651 176.870 0.230 0.000 1.004 42 L CA 0.394 55.160 54.840 -0.123 0.000 0.823 42 L CB 1.447 43.348 42.059 -0.263 0.000 1.236 42 L HN 0.804 nan 8.230 nan 0.000 0.415 43 S N 2.115 118.017 115.700 0.336 0.000 2.549 43 S HA 0.181 4.654 4.470 0.005 0.000 0.297 43 S C -0.710 174.154 174.600 0.440 0.000 1.115 43 S CA -0.609 57.840 58.200 0.416 0.000 1.059 43 S CB 1.719 65.039 63.200 0.201 0.000 1.046 43 S HN 0.654 nan 8.310 nan 0.000 0.506 44 D N 1.926 122.411 120.400 0.142 0.000 2.357 44 D HA 0.238 4.881 4.640 0.005 0.000 0.265 44 D C 0.914 177.224 176.300 0.016 0.000 1.334 44 D CA -0.297 53.612 54.000 -0.152 0.000 0.984 44 D CB 0.308 40.779 40.800 -0.548 0.000 1.077 44 D HN 0.558 nan 8.370 nan 0.000 0.514 45 A N 3.532 126.421 122.820 0.116 0.000 2.265 45 A HA 0.252 4.575 4.320 0.005 0.000 0.203 45 A C 2.010 179.591 177.584 -0.004 0.000 1.285 45 A CA 0.962 53.039 52.037 0.065 0.000 0.839 45 A CB -1.043 18.012 19.000 0.093 0.000 0.758 45 A HN 1.053 nan 8.150 nan 0.000 0.502 46 G N -0.956 107.851 108.800 0.010 0.000 3.548 46 G HA2 -0.365 3.598 3.960 0.005 0.000 0.224 46 G HA3 -0.365 3.598 3.960 0.005 0.000 0.224 46 G C 0.349 175.324 174.900 0.125 0.000 1.351 46 G CA 0.479 45.595 45.100 0.027 0.000 0.905 46 G HN 0.807 nan 8.290 nan 0.000 0.561 47 H N 2.539 121.638 119.070 0.048 0.000 3.342 47 H HA 0.287 4.847 4.556 0.007 0.000 0.233 47 H C 0.305 175.683 175.328 0.084 0.000 0.967 47 H CA -0.003 56.086 56.048 0.069 0.000 1.404 47 H CB 0.293 30.110 29.762 0.091 0.000 1.560 47 H HN 0.330 nan 8.280 nan 0.000 0.510 48 E N 3.723 124.023 120.200 0.168 0.000 2.161 48 E HA -0.053 4.300 4.350 0.005 0.000 0.263 48 E C 0.565 177.272 176.600 0.178 0.000 1.185 48 E CA 0.636 57.108 56.400 0.119 0.000 0.938 48 E CB -0.163 29.578 29.700 0.068 0.000 1.023 48 E HN 0.789 nan 8.360 nan 0.000 0.433 49 H N 2.302 121.413 119.070 0.070 0.000 1.804 49 H HA -0.057 4.500 4.556 0.002 0.000 0.116 49 H C -0.639 174.752 175.328 0.105 0.000 0.914 49 H CA -0.193 55.892 56.048 0.061 0.000 0.419 49 H CB 0.061 29.840 29.762 0.027 0.000 0.319 49 H HN 0.373 nan 8.280 nan 0.000 0.215 50 D N 3.024 123.380 120.400 -0.073 0.000 2.483 50 D HA 0.013 4.656 4.640 0.005 0.000 0.261 50 D C 0.825 177.170 176.300 0.075 0.000 1.318 50 D CA 0.682 54.674 54.000 -0.014 0.000 1.201 50 D CB 0.993 41.915 40.800 0.203 0.000 1.127 50 D HN 0.375 nan 8.370 nan 0.000 0.519 51 T N 0.688 115.228 114.554 -0.023 0.000 2.962 51 T HA -0.170 4.183 4.350 0.005 0.000 0.270 51 T C 1.638 176.436 174.700 0.163 0.000 1.088 51 T CA 0.208 62.344 62.100 0.061 0.000 1.127 51 T CB -0.051 68.828 68.868 0.019 0.000 0.883 51 T HN 0.509 nan 8.240 nan 0.000 0.493 52 W N 1.415 122.706 121.300 -0.014 0.000 2.290 52 W HA -0.260 4.401 4.660 0.002 0.000 0.323 52 W C 1.724 178.283 176.519 0.067 0.000 1.260 52 W CA 0.870 58.227 57.345 0.020 0.000 1.266 52 W CB -1.069 28.410 29.460 0.031 0.000 1.149 52 W HN 0.292 nan 8.180 nan 0.000 0.482 53 F N 1.389 121.381 119.950 0.070 0.000 2.065 53 F HA -0.312 4.218 4.527 0.004 0.000 0.298 53 F C 2.405 178.096 175.800 -0.182 0.000 1.112 53 F CA 2.718 60.673 58.000 -0.075 0.000 1.212 53 F CB -0.705 38.307 39.000 0.020 0.000 0.975 53 F HN -0.175 nan 8.300 nan 0.000 0.476 54 D N -0.809 119.657 120.400 0.110 0.000 2.144 54 D HA -0.140 4.503 4.640 0.005 0.000 0.200 54 D C 2.156 178.389 176.300 -0.113 0.000 0.978 54 D CA 2.016 56.011 54.000 -0.008 0.000 0.833 54 D CB -0.378 40.454 40.800 0.053 0.000 0.961 54 D HN 0.344 nan 8.370 nan 0.000 0.470 55 T N 1.390 115.899 114.554 -0.076 0.000 2.674 55 T HA -0.123 4.230 4.350 0.005 0.000 0.265 55 T C 2.066 176.689 174.700 -0.128 0.000 1.039 55 T CA 0.843 62.903 62.100 -0.067 0.000 1.150 55 T CB -0.085 68.773 68.868 -0.015 0.000 0.864 55 T HN 0.062 nan 8.240 nan 0.000 0.427 56 M N 0.941 120.370 119.600 -0.286 0.000 2.213 56 M HA 0.072 4.555 4.480 0.005 0.000 0.263 56 M C 2.343 178.470 176.300 -0.289 0.000 1.062 56 M CA 0.965 56.097 55.300 -0.280 0.000 1.105 56 M CB -1.289 30.976 32.600 -0.559 0.000 1.385 56 M HN 0.218 nan 8.290 nan 0.000 0.417 57 L N -0.068 120.777 121.223 -0.631 0.000 2.046 57 L HA -0.117 4.226 4.340 0.005 0.000 0.208 57 L C 2.228 178.848 176.870 -0.417 0.000 1.077 57 L CA 1.978 56.242 54.840 -0.960 0.000 0.747 57 L CB -1.032 40.421 42.059 -1.011 0.000 0.896 57 L HN 0.323 nan 8.230 nan 0.000 0.432 58 G N -0.724 107.945 108.800 -0.218 0.000 2.404 58 G HA2 -0.343 3.620 3.960 0.005 0.000 0.215 58 G HA3 -0.343 3.620 3.960 0.005 0.000 0.215 58 G C 1.440 176.334 174.900 -0.008 0.000 1.174 58 G CA 0.617 45.665 45.100 -0.087 0.000 0.780 58 G HN 0.365 nan 8.290 nan 0.000 0.537 59 F N 2.438 122.322 119.950 -0.110 0.000 2.095 59 F HA -0.040 4.490 4.527 0.005 0.000 0.298 59 F C 2.839 178.626 175.800 -0.022 0.000 1.104 59 F CA 1.257 59.225 58.000 -0.053 0.000 1.232 59 F CB -0.330 38.640 39.000 -0.049 0.000 0.987 59 F HN 0.227 nan 8.300 nan 0.000 0.475 60 A N 0.015 122.854 122.820 0.032 0.000 1.969 60 A HA -0.115 4.208 4.320 0.005 0.000 0.218 60 A C 2.300 179.892 177.584 0.013 0.000 1.169 60 A CA 1.669 53.733 52.037 0.045 0.000 0.635 60 A CB -1.060 18.080 19.000 0.233 0.000 0.810 60 A HN 0.481 nan 8.150 nan 0.000 0.445 61 I N -0.328 120.220 120.570 -0.038 0.000 2.353 61 I HA -0.185 3.989 4.170 0.005 0.000 0.248 61 I C 2.568 178.695 176.117 0.015 0.000 1.119 61 I CA 1.263 62.559 61.300 -0.007 0.000 1.417 61 I CB -0.259 37.705 38.000 -0.060 0.000 1.078 61 I HN 0.228 nan 8.210 nan 0.000 0.421 62 S N 1.094 116.748 115.700 -0.076 0.000 2.356 62 S HA -0.161 4.312 4.470 0.005 0.000 0.223 62 S C 2.313 176.825 174.600 -0.146 0.000 1.032 62 S CA 1.317 59.447 58.200 -0.117 0.000 1.005 62 S CB -0.433 62.645 63.200 -0.202 0.000 0.867 62 S HN 0.529 nan 8.310 nan 0.000 0.449 63 A N 0.813 123.500 122.820 -0.222 0.000 1.883 63 A HA -0.164 4.159 4.320 0.005 0.000 0.217 63 A C 1.989 179.530 177.584 -0.072 0.000 1.186 63 A CA 1.801 53.729 52.037 -0.182 0.000 0.624 63 A CB -1.072 17.817 19.000 -0.185 0.000 0.822 63 A HN 0.590 nan 8.150 nan 0.000 0.444 64 Y N 0.550 120.798 120.300 -0.086 0.000 2.181 64 Y HA -0.093 4.460 4.550 0.005 0.000 0.288 64 Y C 2.621 178.492 175.900 -0.049 0.000 1.146 64 Y CA 1.374 59.446 58.100 -0.047 0.000 1.164 64 Y CB -0.451 37.992 38.460 -0.029 0.000 0.982 64 Y HN 0.313 nan 8.280 nan 0.000 0.515 65 A N 0.263 123.105 122.820 0.037 0.000 1.877 65 A HA -0.143 4.180 4.320 0.005 0.000 0.216 65 A C 2.183 179.702 177.584 -0.108 0.000 1.186 65 A CA 1.827 53.857 52.037 -0.011 0.000 0.620 65 A CB -1.120 17.902 19.000 0.037 0.000 0.822 65 A HN 0.541 nan 8.150 nan 0.000 0.443 66 L N -1.694 119.462 121.223 -0.111 0.000 2.376 66 L HA -0.041 4.302 4.340 0.005 0.000 0.219 66 L C 0.703 177.491 176.870 -0.136 0.000 1.133 66 L CA 0.929 55.703 54.840 -0.110 0.000 0.816 66 L CB -0.243 41.753 42.059 -0.105 0.000 0.933 66 L HN 0.393 nan 8.230 nan 0.000 0.449 67 K N -0.058 120.230 120.400 -0.188 0.000 3.230 67 K HA -0.155 4.169 4.320 0.005 0.000 0.285 67 K C 0.408 176.927 176.600 -0.135 0.000 1.196 67 K CA 0.550 56.723 56.287 -0.190 0.000 0.838 67 K CB -1.791 30.606 32.500 -0.170 0.000 1.262 67 K HN 0.530 nan 8.250 nan 0.000 0.492 68 S N 0.349 115.976 115.700 -0.122 0.000 2.617 68 S HA 0.431 4.904 4.470 0.005 0.000 0.269 68 S C 0.246 174.797 174.600 -0.082 0.000 1.292 68 S CA -0.882 57.255 58.200 -0.106 0.000 1.010 68 S CB 1.383 64.525 63.200 -0.097 0.000 0.944 68 S HN 0.235 nan 8.310 nan 0.000 0.536 69 R N 0.960 121.405 120.500 -0.092 0.000 2.490 69 R HA 0.503 4.846 4.340 0.005 0.000 0.280 69 R C 0.199 176.504 176.300 0.008 0.000 1.077 69 R CA -0.295 55.778 56.100 -0.046 0.000 1.065 69 R CB 0.216 30.454 30.300 -0.103 0.000 1.003 69 R HN 0.779 nan 8.270 nan 0.000 0.470 70 I N -1.616 118.998 120.570 0.073 0.000 3.100 70 I HA 0.810 4.984 4.170 0.005 0.000 0.312 70 I C -0.637 175.576 176.117 0.161 0.000 1.063 70 I CA -1.259 60.099 61.300 0.097 0.000 1.031 70 I CB 2.202 40.258 38.000 0.093 0.000 1.243 70 I HN 0.510 nan 8.210 nan 0.000 0.483 71 A N 4.037 126.956 122.820 0.166 0.000 2.357 71 A HA 0.751 5.075 4.320 0.005 0.000 0.295 71 A C -0.771 176.924 177.584 0.185 0.000 1.121 71 A CA -0.593 51.561 52.037 0.194 0.000 0.742 71 A CB 0.956 20.050 19.000 0.157 0.000 1.181 71 A HN 0.857 nan 8.150 nan 0.000 0.454 72 L N -0.084 121.263 121.223 0.207 0.000 2.381 72 L HA 0.922 5.265 4.340 0.005 0.000 0.268 72 L C -0.873 176.129 176.870 0.221 0.000 0.997 72 L CA -0.538 54.404 54.840 0.170 0.000 0.818 72 L CB 2.359 44.471 42.059 0.088 0.000 1.310 72 L HN 0.343 nan 8.230 nan 0.000 0.416 73 T N 3.369 118.026 114.554 0.172 0.000 2.821 73 T HA 0.496 4.849 4.350 0.005 0.000 0.307 73 T C -0.082 174.711 174.700 0.154 0.000 1.034 73 T CA -0.420 61.783 62.100 0.171 0.000 0.953 73 T CB 1.177 70.119 68.868 0.124 0.000 0.968 73 T HN 0.639 nan 8.240 nan 0.000 0.462 74 V N 1.540 121.571 119.914 0.197 0.000 2.769 74 V HA 0.691 4.814 4.120 0.005 0.000 0.312 74 V C 0.192 176.369 176.094 0.138 0.000 1.058 74 V CA -0.859 61.524 62.300 0.139 0.000 0.952 74 V CB 2.047 33.927 31.823 0.095 0.000 1.019 74 V HN 0.814 nan 8.190 nan 0.000 0.445 75 E N 1.472 121.728 120.200 0.093 0.000 4.111 75 E HA 0.381 4.734 4.350 0.005 0.000 0.312 75 E C -1.023 175.630 176.600 0.088 0.000 1.208 75 E CA -0.722 55.710 56.400 0.054 0.000 1.785 75 E CB 1.079 30.803 29.700 0.040 0.000 1.660 75 E HN 0.928 nan 8.360 nan 0.000 0.734 76 D N -0.497 119.934 120.400 0.052 0.000 2.645 76 D HA 0.264 4.907 4.640 0.005 0.000 0.228 76 D C -1.499 174.798 176.300 -0.005 0.000 1.148 76 D CA -0.361 53.673 54.000 0.057 0.000 0.860 76 D CB 2.062 42.915 40.800 0.088 0.000 1.548 76 D HN 0.340 nan 8.370 nan 0.000 0.460 77 S N 0.218 115.904 115.700 -0.025 0.000 2.451 77 S HA 0.527 5.000 4.470 0.005 0.000 0.301 77 S C -2.115 172.263 174.600 -0.371 0.000 1.116 77 S CA -1.161 56.963 58.200 -0.128 0.000 1.093 77 S CB 1.934 65.192 63.200 0.096 0.000 1.017 77 S HN 0.235 nan 8.310 nan 0.000 0.482 78 P HA 0.099 nan 4.420 nan 0.000 0.285 78 P C -1.325 175.495 177.300 -0.800 0.000 1.521 78 P CA 0.160 62.816 63.100 -0.739 0.000 0.792 78 P CB -1.120 30.205 31.700 -0.625 0.000 1.613 79 Y N -1.417 118.892 120.300 0.015 0.000 2.264 79 Y HA 0.357 4.910 4.550 0.005 0.000 0.321 79 Y C -2.602 173.303 175.900 0.008 0.000 1.199 79 Y CA -3.880 54.227 58.100 0.010 0.000 1.175 79 Y CB 0.038 38.503 38.460 0.007 0.000 1.213 79 Y HN -0.166 nan 8.280 nan 0.000 0.414 80 P HA 0.180 nan 4.420 nan 0.000 0.269 80 P C 0.914 178.264 177.300 0.084 0.000 1.217 80 P CA 1.355 64.505 63.100 0.083 0.000 0.783 80 P CB 0.945 32.675 31.700 0.051 0.000 0.898 81 G N -0.070 108.761 108.800 0.052 0.000 2.143 81 G HA2 -0.171 3.792 3.960 0.005 0.000 0.248 81 G HA3 -0.171 3.792 3.960 0.005 0.000 0.248 81 G C 0.005 174.927 174.900 0.037 0.000 0.991 81 G CA 0.293 45.414 45.100 0.034 0.000 0.689 81 G HN 0.776 nan 8.290 nan 0.000 0.522 82 T N 0.975 115.568 114.554 0.065 0.000 2.881 82 T HA 0.554 4.907 4.350 0.005 0.000 0.290 82 T C -2.598 172.134 174.700 0.054 0.000 1.000 82 T CA -0.860 61.285 62.100 0.076 0.000 0.978 82 T CB 2.658 71.638 68.868 0.188 0.000 0.997 82 T HN 0.017 nan 8.240 nan 0.000 0.443 83 P HA 0.329 nan 4.420 nan 0.000 0.268 83 P C 0.184 177.491 177.300 0.013 0.000 1.204 83 P CA -0.014 63.076 63.100 -0.017 0.000 0.768 83 P CB 0.522 32.193 31.700 -0.049 0.000 0.842 84 G N 1.360 110.159 108.800 -0.002 0.000 2.547 84 G HA2 0.234 4.198 3.960 0.005 0.000 0.291 84 G HA3 0.234 4.198 3.960 0.005 0.000 0.291 84 G C -0.855 174.051 174.900 0.011 0.000 1.211 84 G CA -0.371 44.745 45.100 0.027 0.000 0.950 84 G HN 0.421 nan 8.290 nan 0.000 0.504 85 D N -0.844 119.581 120.400 0.042 0.000 2.312 85 D HA 0.245 4.888 4.640 0.005 0.000 0.252 85 D C 0.326 176.660 176.300 0.058 0.000 1.150 85 D CA -0.377 53.655 54.000 0.053 0.000 0.870 85 D CB 0.887 41.748 40.800 0.102 0.000 1.153 85 D HN 0.282 nan 8.370 nan 0.000 0.457 86 L N 4.645 125.874 121.223 0.010 0.000 2.313 86 L HA 0.210 4.553 4.340 0.005 0.000 0.282 86 L C -0.356 176.607 176.870 0.156 0.000 1.092 86 L CA -0.351 54.497 54.840 0.013 0.000 0.831 86 L CB 0.424 42.408 42.059 -0.126 0.000 1.159 86 L HN 0.610 nan 8.230 nan 0.000 0.442 87 L N 4.139 125.490 121.223 0.213 0.000 2.609 87 L HA 0.448 4.791 4.340 0.005 0.000 0.230 87 L C 0.480 177.559 176.870 0.350 0.000 1.087 87 L CA 0.287 55.341 54.840 0.358 0.000 0.874 87 L CB -0.130 42.054 42.059 0.210 0.000 1.114 87 L HN 0.674 nan 8.230 nan 0.000 0.488 88 E N 0.483 120.813 120.200 0.216 0.000 2.375 88 E HA 0.491 4.844 4.350 0.005 0.000 0.280 88 E C -2.072 174.618 176.600 0.151 0.000 0.972 88 E CA -0.658 55.851 56.400 0.182 0.000 0.782 88 E CB 2.583 32.368 29.700 0.141 0.000 1.229 88 E HN -0.113 nan 8.360 nan 0.000 0.439 89 L N 2.893 124.213 121.223 0.161 0.000 2.431 89 L HA 0.472 4.815 4.340 0.005 0.000 0.266 89 L C -1.601 175.458 176.870 0.315 0.000 0.978 89 L CA -0.196 54.783 54.840 0.233 0.000 0.822 89 L CB 1.927 44.173 42.059 0.311 0.000 1.310 89 L HN 0.648 nan 8.230 nan 0.000 0.409 90 Q N 4.471 124.442 119.800 0.285 0.000 2.323 90 Q HA 0.568 4.912 4.340 0.005 0.000 0.271 90 Q C -1.680 174.449 176.000 0.215 0.000 1.048 90 Q CA -0.593 55.378 55.803 0.280 0.000 0.792 90 Q CB 1.856 30.700 28.738 0.176 0.000 1.280 90 Q HN 0.753 nan 8.270 nan 0.000 0.441 91 I N 3.855 124.550 120.570 0.208 0.000 2.301 91 I HA 0.227 4.400 4.170 0.005 0.000 0.292 91 I C -0.021 176.134 176.117 0.062 0.000 1.046 91 I CA -0.675 60.658 61.300 0.054 0.000 1.282 91 I CB 0.664 38.625 38.000 -0.065 0.000 1.409 91 I HN 0.694 nan 8.210 nan 0.000 0.484 92 c N 7.229 125.853 118.600 0.040 0.000 2.727 92 c HA 0.109 4.683 4.570 0.005 0.000 0.401 92 c C -1.737 172.358 174.090 0.009 0.000 1.294 92 c CA -0.682 55.667 56.329 0.034 0.000 2.134 92 c CB -0.779 41.740 42.510 0.015 0.000 2.724 92 c HN 0.501 nan 8.230 nan 0.000 0.677 93 P HA 0.034 nan 4.420 nan 0.000 0.261 93 P C -0.439 176.847 177.300 -0.024 0.000 1.173 93 P CA 0.595 63.701 63.100 0.009 0.000 0.760 93 P CB 0.196 31.912 31.700 0.027 0.000 0.783 94 L N 4.160 125.368 121.223 -0.025 0.000 2.485 94 L HA 0.011 4.354 4.340 0.005 0.000 0.275 94 L C 1.291 178.131 176.870 -0.050 0.000 1.207 94 L CA 0.164 54.977 54.840 -0.046 0.000 0.855 94 L CB -0.158 41.879 42.059 -0.036 0.000 1.114 94 L HN 0.588 nan 8.230 nan 0.000 0.485 95 N N 0.392 119.046 118.700 -0.077 0.000 2.900 95 N HA -0.166 4.578 4.740 0.005 0.000 0.240 95 N C 0.226 175.678 175.510 -0.096 0.000 0.953 95 N CA 1.221 54.225 53.050 -0.077 0.000 0.950 95 N CB -0.837 37.626 38.487 -0.039 0.000 1.102 95 N HN 0.937 nan 8.380 nan 0.000 0.593 96 G N -1.491 107.238 108.800 -0.119 0.000 3.259 96 G HA2 0.671 4.634 3.960 0.005 0.000 0.178 96 G HA3 0.671 4.634 3.960 0.005 0.000 0.178 96 G C -1.349 173.358 174.900 -0.320 0.000 1.129 96 G CA -0.390 44.649 45.100 -0.102 0.000 0.816 96 G HN 0.073 nan 8.290 nan 0.000 0.634 97 Y N -1.506 118.789 120.300 -0.008 0.000 2.570 97 Y HA 0.528 5.081 4.550 0.006 0.000 0.345 97 Y C 0.178 176.080 175.900 0.004 0.000 1.014 97 Y CA -0.932 57.163 58.100 -0.009 0.000 1.063 97 Y CB 1.799 40.248 38.460 -0.019 0.000 1.272 97 Y HN 0.479 nan 8.280 nan 0.000 0.477 98 c N 2.831 121.536 118.600 0.175 0.000 2.527 98 c HA 0.259 4.832 4.570 0.005 0.000 0.396 98 c C 0.629 174.791 174.090 0.120 0.000 1.289 98 c CA -0.544 55.856 56.329 0.119 0.000 2.047 98 c CB -0.926 41.648 42.510 0.106 0.000 2.568 98 c HN 0.895 nan 8.230 nan 0.000 0.573 99 E N 0.000 120.250 120.200 0.084 0.000 2.725 99 E HA 0.000 4.353 4.350 0.005 0.000 0.291 99 E CA 0.000 56.433 56.400 0.055 0.000 0.976 99 E CB 0.000 29.724 29.700 0.039 0.000 0.812 99 E HN 0.000 nan 8.360 nan 0.000 0.440