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 2clv_1_P 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 0.000 176.148 176.117 0.052 0.000 1.063 1 I CA 0.000 61.313 61.300 0.021 0.000 1.566 1 I CB 0.000 38.005 38.000 0.008 0.000 1.214 2 Q N 4.908 124.766 119.800 0.097 0.000 2.235 2 Q HA 0.569 4.904 4.340 -0.009 0.000 0.250 2 Q C -0.758 175.356 176.000 0.190 0.000 0.909 2 Q CA -0.785 55.124 55.803 0.178 0.000 0.910 2 Q CB 1.840 30.696 28.738 0.196 0.000 1.223 2 Q HN 0.366 nan 8.270 nan 0.000 0.432 3 K N 1.363 121.919 120.400 0.259 0.000 2.213 3 K HA 0.234 4.549 4.320 -0.009 0.000 0.270 3 K C -0.369 176.346 176.600 0.191 0.000 1.002 3 K CA -0.406 56.004 56.287 0.204 0.000 0.868 3 K CB 1.575 34.199 32.500 0.206 0.000 1.093 3 K HN 0.390 nan 8.250 nan 0.000 0.454 4 T N 3.917 118.551 114.554 0.133 0.000 2.851 4 T HA 0.212 4.557 4.350 -0.009 0.000 0.298 4 T C -2.374 172.359 174.700 0.055 0.000 0.977 4 T CA -1.821 60.336 62.100 0.093 0.000 1.126 4 T CB 0.388 69.308 68.868 0.086 0.000 0.916 4 T HN 0.216 nan 8.240 nan 0.000 0.529 5 P HA 0.163 nan 4.420 nan 0.000 0.268 5 P C -0.635 176.683 177.300 0.030 0.000 1.204 5 P CA -0.066 63.045 63.100 0.019 0.000 0.768 5 P CB 0.364 31.976 31.700 -0.147 0.000 0.842 6 Q N 1.974 121.804 119.800 0.050 0.000 2.230 6 Q HA 0.577 4.912 4.340 -0.009 0.000 0.253 6 Q C -0.386 175.627 176.000 0.021 0.000 0.919 6 Q CA -0.539 55.282 55.803 0.030 0.000 0.908 6 Q CB 1.326 30.077 28.738 0.022 0.000 1.245 6 Q HN 0.411 nan 8.270 nan 0.000 0.437 7 I N 1.611 122.205 120.570 0.041 0.000 2.545 7 I HA 0.296 4.461 4.170 -0.009 0.000 0.292 7 I C -0.635 175.560 176.117 0.130 0.000 1.040 7 I CA -0.635 60.704 61.300 0.065 0.000 1.068 7 I CB 2.055 40.079 38.000 0.040 0.000 1.251 7 I HN 0.384 nan 8.210 nan 0.000 0.424 8 Q N 4.821 124.757 119.800 0.226 0.000 2.337 8 Q HA 0.636 4.971 4.340 -0.009 0.000 0.270 8 Q C -1.431 174.820 176.000 0.418 0.000 1.043 8 Q CA -0.856 55.142 55.803 0.325 0.000 0.794 8 Q CB 3.543 32.493 28.738 0.353 0.000 1.281 8 Q HN 0.401 nan 8.270 nan 0.000 0.446 9 V N 3.735 123.872 119.914 0.371 0.000 2.417 9 V HA 0.631 4.746 4.120 -0.009 0.000 0.291 9 V C -1.013 175.353 176.094 0.454 0.000 1.024 9 V CA -0.667 61.788 62.300 0.258 0.000 0.861 9 V CB 0.411 32.340 31.823 0.177 0.000 0.985 9 V HN 0.764 nan 8.190 nan 0.000 0.436 10 Y N 1.628 121.986 120.300 0.096 0.000 2.662 10 Y HA 0.690 5.235 4.550 -0.007 0.000 0.334 10 Y C -0.329 175.536 175.900 -0.058 0.000 1.185 10 Y CA -1.144 57.062 58.100 0.177 0.000 1.074 10 Y CB 0.840 39.399 38.460 0.165 0.000 1.330 10 Y HN 0.557 nan 8.280 nan 0.000 0.458 11 S N 1.652 117.445 115.700 0.155 0.000 2.610 11 S HA 0.395 4.860 4.470 -0.009 0.000 0.273 11 S C 0.829 175.479 174.600 0.082 0.000 1.274 11 S CA -0.444 57.766 58.200 0.016 0.000 1.023 11 S CB 2.076 65.410 63.200 0.223 0.000 0.962 11 S HN 1.029 nan 8.310 nan 0.000 0.523 12 R N 0.763 121.223 120.500 -0.067 0.000 2.075 12 R HA -0.039 4.295 4.340 -0.009 0.000 0.232 12 R C 0.107 176.234 176.300 -0.288 0.000 1.126 12 R CA 1.097 57.066 56.100 -0.218 0.000 0.963 12 R CB -0.138 29.913 30.300 -0.416 0.000 0.858 12 R HN 0.783 nan 8.270 nan 0.000 0.435 13 H N -0.265 118.855 119.070 0.084 0.000 2.616 13 H HA 0.337 4.887 4.556 -0.009 0.000 0.353 13 H C -2.340 173.056 175.328 0.113 0.000 1.170 13 H CA -2.889 53.204 56.048 0.074 0.000 1.212 13 H CB 1.258 31.041 29.762 0.035 0.000 1.653 13 H HN 0.030 nan 8.280 nan 0.000 0.537 14 P HA -0.005 nan 4.420 nan 0.000 0.261 14 P C -2.340 175.073 177.300 0.188 0.000 1.183 14 P CA -0.665 62.547 63.100 0.187 0.000 0.761 14 P CB -0.224 31.553 31.700 0.128 0.000 0.785 15 P HA 0.159 nan 4.420 nan 0.000 0.276 15 P C -0.653 176.730 177.300 0.139 0.000 1.235 15 P CA 0.216 63.460 63.100 0.239 0.000 0.772 15 P CB 0.937 32.935 31.700 0.496 0.000 0.871 16 E N 2.203 122.444 120.200 0.068 0.000 2.218 16 E HA 0.227 4.571 4.350 -0.009 0.000 0.263 16 E C -0.512 176.097 176.600 0.015 0.000 0.879 16 E CA -0.754 55.670 56.400 0.040 0.000 0.762 16 E CB 1.323 31.032 29.700 0.015 0.000 1.166 16 E HN 0.418 nan 8.360 nan 0.000 0.415 17 N N 1.138 119.860 118.700 0.037 0.000 2.357 17 N HA 0.056 4.791 4.740 -0.009 0.000 0.257 17 N C 1.002 176.512 175.510 -0.001 0.000 1.250 17 N CA 1.055 54.123 53.050 0.031 0.000 0.862 17 N CB 0.388 38.905 38.487 0.050 0.000 1.066 17 N HN 0.842 nan 8.380 nan 0.000 0.468 18 G N 0.682 109.471 108.800 -0.019 0.000 2.199 18 G HA2 -0.258 3.696 3.960 -0.009 0.000 0.254 18 G HA3 -0.258 3.696 3.960 -0.009 0.000 0.254 18 G C -0.261 174.607 174.900 -0.053 0.000 0.982 18 G CA 0.039 45.123 45.100 -0.027 0.000 0.632 18 G HN 0.443 nan 8.290 nan 0.000 0.529 19 K N 1.298 121.651 120.400 -0.078 0.000 2.235 19 K HA 0.528 4.843 4.320 -0.009 0.000 0.266 19 K C -2.569 173.941 176.600 -0.151 0.000 0.980 19 K CA -2.269 53.963 56.287 -0.091 0.000 0.849 19 K CB 1.720 34.179 32.500 -0.070 0.000 1.098 19 K HN 0.049 nan 8.250 nan 0.000 0.445 20 P HA 0.068 nan 4.420 nan 0.000 0.265 20 P C -0.185 177.031 177.300 -0.140 0.000 1.187 20 P CA 0.208 63.222 63.100 -0.145 0.000 0.766 20 P CB 0.563 32.220 31.700 -0.072 0.000 0.820 21 N N 1.515 120.108 118.700 -0.178 0.000 3.344 21 N HA 0.458 5.192 4.740 -0.009 0.000 0.296 21 N C -1.838 173.738 175.510 0.109 0.000 1.571 21 N CA -0.377 52.644 53.050 -0.047 0.000 0.844 21 N CB 1.298 39.653 38.487 -0.219 0.000 1.718 21 N HN 0.019 nan 8.380 nan 0.000 0.589 22 I N 2.109 122.794 120.570 0.191 0.000 2.466 22 I HA 0.380 4.544 4.170 -0.009 0.000 0.289 22 I C -0.576 175.531 176.117 -0.017 0.000 1.026 22 I CA -0.598 60.775 61.300 0.122 0.000 1.078 22 I CB 1.305 39.303 38.000 -0.003 0.000 1.249 22 I HN 0.415 nan 8.210 nan 0.000 0.429 23 L N 7.489 128.504 121.223 -0.346 0.000 2.289 23 L HA 0.470 4.804 4.340 -0.009 0.000 0.285 23 L C -0.206 176.348 176.870 -0.526 0.000 1.049 23 L CA 0.128 54.471 54.840 -0.829 0.000 0.804 23 L CB 0.513 41.632 42.059 -1.568 0.000 1.195 23 L HN 0.447 nan 8.230 nan 0.000 0.428 24 N N 3.106 121.432 118.700 -0.623 0.000 2.417 24 N HA 0.382 5.116 4.740 -0.009 0.000 0.300 24 N C -1.352 173.857 175.510 -0.501 0.000 1.102 24 N CA -0.335 52.366 53.050 -0.582 0.000 0.886 24 N CB 1.888 39.796 38.487 -0.966 0.000 1.203 24 N HN 0.583 nan 8.380 nan 0.000 0.496 25 c N 3.616 122.084 118.600 -0.220 0.000 2.386 25 c HA 0.385 4.950 4.570 -0.009 0.000 0.318 25 c C -1.002 173.167 174.090 0.131 0.000 1.128 25 c CA -0.744 55.554 56.329 -0.052 0.000 1.438 25 c CB -1.484 40.989 42.510 -0.061 0.000 1.987 25 c HN 0.638 nan 8.230 nan 0.000 0.426 26 Y N 5.762 126.129 120.300 0.112 0.000 2.367 26 Y HA 0.649 5.193 4.550 -0.009 0.000 0.342 26 Y C -0.504 175.510 175.900 0.189 0.000 0.979 26 Y CA -0.484 57.739 58.100 0.206 0.000 1.161 26 Y CB 1.105 39.779 38.460 0.355 0.000 1.155 26 Y HN 0.513 nan 8.280 nan 0.000 0.503 27 V N 6.544 126.443 119.914 -0.025 0.000 2.448 27 V HA 0.626 4.741 4.120 -0.009 0.000 0.295 27 V C -0.137 175.993 176.094 0.061 0.000 1.025 27 V CA -0.386 61.908 62.300 -0.010 0.000 0.859 27 V CB 1.517 33.334 31.823 -0.010 0.000 0.988 27 V HN 0.885 nan 8.190 nan 0.000 0.431 28 T N 0.807 115.392 114.554 0.050 0.000 2.838 28 T HA 0.549 4.894 4.350 -0.009 0.000 0.292 28 T C -0.355 174.432 174.700 0.146 0.000 1.113 28 T CA -0.589 61.530 62.100 0.032 0.000 1.008 28 T CB 1.961 70.689 68.868 -0.234 0.000 1.259 28 T HN 0.414 nan 8.240 nan 0.000 0.520 29 Q N -0.659 119.162 119.800 0.035 0.000 2.494 29 Q HA -0.142 4.193 4.340 -0.009 0.000 0.266 29 Q C -0.519 175.551 176.000 0.116 0.000 1.053 29 Q CA 0.841 56.674 55.803 0.050 0.000 1.029 29 Q CB -2.544 26.222 28.738 0.046 0.000 1.423 29 Q HN 0.819 nan 8.270 nan 0.000 0.516 30 F N -1.655 118.329 119.950 0.058 0.000 2.470 30 F HA 0.862 5.384 4.527 -0.008 0.000 0.329 30 F C 0.068 176.013 175.800 0.242 0.000 1.072 30 F CA -1.027 56.953 58.000 -0.034 0.000 0.989 30 F CB 1.621 40.382 39.000 -0.398 0.000 1.193 30 F HN 0.030 nan 8.300 nan 0.000 0.481 31 H N 2.198 121.493 119.070 0.375 0.000 3.137 31 H HA 0.315 4.866 4.556 -0.009 0.000 0.336 31 H C -3.122 172.505 175.328 0.498 0.000 1.055 31 H CA -1.548 54.768 56.048 0.447 0.000 1.349 31 H CB 3.089 33.032 29.762 0.301 0.000 1.939 31 H HN 0.517 nan 8.280 nan 0.000 0.487 32 P HA 0.136 nan 4.420 nan 0.000 0.274 32 P C -2.221 175.125 177.300 0.078 0.000 1.256 32 P CA -1.169 62.011 63.100 0.135 0.000 0.795 32 P CB 0.980 32.740 31.700 0.100 0.000 1.038 33 P HA -0.110 nan 4.420 nan 0.000 0.223 33 P C 0.572 177.838 177.300 -0.057 0.000 1.151 33 P CA 1.236 63.952 63.100 -0.640 0.000 0.787 33 P CB -0.438 30.436 31.700 -1.377 0.000 0.788 34 H N 0.575 119.591 119.070 -0.091 0.000 3.004 34 H HA 0.386 4.937 4.556 -0.009 0.000 0.316 34 H C -0.311 175.021 175.328 0.007 0.000 1.014 34 H CA 0.386 56.401 56.048 -0.056 0.000 1.454 34 H CB -0.394 29.314 29.762 -0.089 0.000 1.472 34 H HN -0.030 nan 8.280 nan 0.000 0.571 35 I N 3.852 124.026 120.570 -0.661 0.000 2.918 35 I HA 0.273 4.438 4.170 -0.009 0.000 0.301 35 I C -1.362 174.431 176.117 -0.541 0.000 1.312 35 I CA -0.635 60.341 61.300 -0.540 0.000 1.007 35 I CB 1.972 39.618 38.000 -0.590 0.000 1.281 35 I HN 0.707 nan 8.210 nan 0.000 0.440 36 E N 6.602 126.576 120.200 -0.376 0.000 2.218 36 E HA 0.580 4.925 4.350 -0.009 0.000 0.263 36 E C -1.418 175.074 176.600 -0.180 0.000 0.879 36 E CA -0.469 55.789 56.400 -0.238 0.000 0.762 36 E CB 2.547 32.149 29.700 -0.163 0.000 1.166 36 E HN 0.352 nan 8.360 nan 0.000 0.415 37 I N 3.497 123.977 120.570 -0.149 0.000 2.418 37 I HA 0.206 4.371 4.170 -0.009 0.000 0.287 37 I C -0.385 175.673 176.117 -0.098 0.000 1.008 37 I CA -0.676 60.547 61.300 -0.128 0.000 1.104 37 I CB 1.459 39.383 38.000 -0.127 0.000 1.264 37 I HN 0.422 nan 8.210 nan 0.000 0.438 38 Q N 6.314 126.060 119.800 -0.090 0.000 2.387 38 Q HA 0.777 5.112 4.340 -0.009 0.000 0.273 38 Q C -1.475 174.475 176.000 -0.084 0.000 1.089 38 Q CA -1.093 54.663 55.803 -0.079 0.000 0.824 38 Q CB 3.057 31.756 28.738 -0.065 0.000 1.367 38 Q HN 0.536 nan 8.270 nan 0.000 0.443 39 M N 2.252 121.806 119.600 -0.077 0.000 2.508 39 M HA 0.571 5.046 4.480 -0.009 0.000 0.327 39 M C -1.053 175.218 176.300 -0.049 0.000 1.160 39 M CA -0.752 54.502 55.300 -0.076 0.000 0.980 39 M CB 1.858 34.402 32.600 -0.092 0.000 1.693 39 M HN 0.534 nan 8.290 nan 0.000 0.452 40 L N 1.847 123.044 121.223 -0.042 0.000 2.408 40 L HA 0.616 4.951 4.340 -0.009 0.000 0.268 40 L C -0.631 176.203 176.870 -0.061 0.000 0.986 40 L CA -0.754 54.057 54.840 -0.048 0.000 0.820 40 L CB 2.126 44.140 42.059 -0.075 0.000 1.303 40 L HN 0.620 nan 8.230 nan 0.000 0.411 41 K N 3.049 123.380 120.400 -0.114 0.000 2.450 41 K HA 0.314 4.629 4.320 -0.009 0.000 0.257 41 K C -0.433 176.048 176.600 -0.198 0.000 0.953 41 K CA -0.456 55.641 56.287 -0.316 0.000 0.844 41 K CB 0.748 33.082 32.500 -0.276 0.000 1.103 41 K HN 0.689 nan 8.250 nan 0.000 0.429 42 N N 3.089 121.676 118.700 -0.188 0.000 2.721 42 N HA -0.217 4.518 4.740 -0.009 0.000 0.249 42 N C 0.524 176.023 175.510 -0.017 0.000 1.072 42 N CA 1.552 54.561 53.050 -0.069 0.000 0.710 42 N CB -1.268 37.176 38.487 -0.072 0.000 0.993 42 N HN 1.109 nan 8.380 nan 0.000 0.547 43 G N -1.961 106.839 108.800 -0.000 0.000 2.176 43 G HA2 -0.348 3.607 3.960 -0.009 0.000 0.253 43 G HA3 -0.348 3.607 3.960 -0.009 0.000 0.253 43 G C 0.010 174.905 174.900 -0.008 0.000 0.979 43 G CA 0.826 45.937 45.100 0.018 0.000 0.641 43 G HN 0.482 nan 8.290 nan 0.000 0.530 44 K N 0.575 120.960 120.400 -0.026 0.000 2.182 44 K HA 0.566 4.881 4.320 -0.009 0.000 0.262 44 K C 0.322 176.906 176.600 -0.027 0.000 0.957 44 K CA -0.741 55.532 56.287 -0.023 0.000 0.842 44 K CB 1.638 34.126 32.500 -0.020 0.000 1.099 44 K HN 0.179 nan 8.250 nan 0.000 0.438 45 K N 3.084 123.470 120.400 -0.023 0.000 2.484 45 K HA 0.038 4.352 4.320 -0.009 0.000 0.280 45 K C -0.481 176.108 176.600 -0.017 0.000 1.013 45 K CA 0.133 56.405 56.287 -0.025 0.000 1.029 45 K CB 0.277 32.762 32.500 -0.024 0.000 0.902 45 K HN 0.547 nan 8.250 nan 0.000 0.481 46 I N 8.192 128.752 120.570 -0.016 0.000 2.337 46 I HA 0.065 4.230 4.170 -0.009 0.000 0.291 46 I C -1.475 174.633 176.117 -0.015 0.000 1.046 46 I CA -2.059 59.239 61.300 -0.002 0.000 1.324 46 I CB 1.285 39.294 38.000 0.014 0.000 1.409 46 I HN 0.617 nan 8.210 nan 0.000 0.494 47 P HA -0.145 nan 4.420 nan 0.000 0.214 47 P C 0.151 177.435 177.300 -0.026 0.000 1.163 47 P CA 1.250 64.341 63.100 -0.015 0.000 0.883 47 P CB 0.189 31.885 31.700 -0.007 0.000 0.788 48 K N 0.080 120.465 120.400 -0.025 0.000 2.290 48 K HA 0.315 4.630 4.320 -0.009 0.000 0.250 48 K C -1.360 175.197 176.600 -0.071 0.000 1.092 48 K CA -0.267 55.996 56.287 -0.040 0.000 1.006 48 K CB -0.047 32.438 32.500 -0.025 0.000 1.549 48 K HN -0.195 nan 8.250 nan 0.000 0.436 49 V N 3.935 123.792 119.914 -0.096 0.000 2.384 49 V HA 0.292 4.407 4.120 -0.009 0.000 0.287 49 V C -0.041 175.931 176.094 -0.203 0.000 1.020 49 V CA -0.963 61.246 62.300 -0.151 0.000 0.850 49 V CB 1.462 33.211 31.823 -0.123 0.000 0.987 49 V HN 0.554 nan 8.190 nan 0.000 0.436 50 E N 4.966 124.945 120.200 -0.369 0.000 2.313 50 E HA 0.527 4.871 4.350 -0.009 0.000 0.272 50 E C -0.834 175.535 176.600 -0.385 0.000 1.038 50 E CA -0.553 55.592 56.400 -0.425 0.000 0.863 50 E CB 1.756 31.074 29.700 -0.636 0.000 1.060 50 E HN 0.391 nan 8.360 nan 0.000 0.402 51 M N 1.379 120.886 119.600 -0.154 0.000 2.321 51 M HA 0.181 4.656 4.480 -0.009 0.000 0.315 51 M C 0.186 176.524 176.300 0.064 0.000 1.052 51 M CA -0.777 54.507 55.300 -0.027 0.000 0.936 51 M CB 1.709 34.296 32.600 -0.021 0.000 1.639 51 M HN 0.514 nan 8.290 nan 0.000 0.433 52 S N 1.504 117.286 115.700 0.137 0.000 2.596 52 S HA 0.217 4.681 4.470 -0.009 0.000 0.260 52 S C -0.090 174.560 174.600 0.084 0.000 1.336 52 S CA -0.487 57.792 58.200 0.131 0.000 0.993 52 S CB 0.514 63.809 63.200 0.158 0.000 0.923 52 S HN 0.610 nan 8.310 nan 0.000 0.567 53 D N 0.864 121.303 120.400 0.065 0.000 2.423 53 D HA 0.077 4.712 4.640 -0.009 0.000 0.238 53 D C 0.069 176.388 176.300 0.032 0.000 1.142 53 D CA 0.405 54.431 54.000 0.043 0.000 0.884 53 D CB 0.262 41.080 40.800 0.030 0.000 1.199 53 D HN 0.641 nan 8.370 nan 0.000 0.438 54 M N 1.111 120.731 119.600 0.034 0.000 2.249 54 M HA 0.186 4.661 4.480 -0.009 0.000 0.351 54 M C -0.508 175.770 176.300 -0.036 0.000 1.180 54 M CA 0.149 55.463 55.300 0.024 0.000 1.127 54 M CB 0.570 33.225 32.600 0.092 0.000 1.546 54 M HN 0.190 nan 8.290 nan 0.000 0.461 55 S N 3.184 118.717 115.700 -0.280 0.000 2.709 55 S HA 0.827 5.292 4.470 -0.009 0.000 0.302 55 S C -1.185 173.204 174.600 -0.352 0.000 1.127 55 S CA -0.686 57.275 58.200 -0.398 0.000 0.905 55 S CB 1.651 64.424 63.200 -0.710 0.000 1.151 55 S HN 0.651 nan 8.310 nan 0.000 0.510 56 F N -0.204 119.550 119.950 -0.326 0.000 2.620 56 F HA 0.896 5.418 4.527 -0.008 0.000 0.320 56 F C -0.135 175.671 175.800 0.009 0.000 1.069 56 F CA -0.928 56.887 58.000 -0.308 0.000 0.953 56 F CB 0.894 39.439 39.000 -0.758 0.000 1.322 56 F HN 0.597 nan 8.300 nan 0.000 0.479 57 S N 0.467 116.303 115.700 0.227 0.000 2.766 57 S HA 0.434 4.899 4.470 -0.009 0.000 0.307 57 S C 0.555 175.129 174.600 -0.043 0.000 1.121 57 S CA -0.669 57.567 58.200 0.061 0.000 0.980 57 S CB 1.643 64.857 63.200 0.024 0.000 1.159 57 S HN 0.735 nan 8.310 nan 0.000 0.546 58 K N 1.061 121.355 120.400 -0.177 0.000 2.211 58 K HA -0.087 4.227 4.320 -0.009 0.000 0.204 58 K C 1.037 177.313 176.600 -0.539 0.000 1.047 58 K CA 1.753 57.837 56.287 -0.339 0.000 0.935 58 K CB -0.619 31.732 32.500 -0.248 0.000 0.728 58 K HN 0.787 nan 8.250 nan 0.000 0.452 59 D N -2.550 117.651 120.400 -0.333 0.000 2.328 59 D HA -0.088 4.547 4.640 -0.009 0.000 0.226 59 D C 0.019 176.214 176.300 -0.174 0.000 1.066 59 D CA -0.022 53.797 54.000 -0.301 0.000 0.861 59 D CB -0.452 40.286 40.800 -0.104 0.000 0.912 59 D HN 0.409 nan 8.370 nan 0.000 0.521 60 W N -0.140 121.175 121.300 0.025 0.000 1.277 60 W HA -0.294 4.363 4.660 -0.005 0.000 0.236 60 W C 0.477 176.883 176.519 -0.189 0.000 0.973 60 W CA 0.381 57.656 57.345 -0.117 0.000 0.390 60 W CB -2.229 27.125 29.460 -0.176 0.000 1.977 60 W HN 0.187 nan 8.180 nan 0.000 1.223 61 S N 1.108 116.861 115.700 0.087 0.000 2.576 61 S HA 0.541 5.006 4.470 -0.009 0.000 0.276 61 S C -0.252 174.235 174.600 -0.189 0.000 1.339 61 S CA -0.459 57.751 58.200 0.017 0.000 1.039 61 S CB 0.709 63.935 63.200 0.044 0.000 0.902 61 S HN 0.083 nan 8.310 nan 0.000 0.516 62 F N 1.878 121.637 119.950 -0.319 0.000 2.378 62 F HA 0.588 5.111 4.527 -0.007 0.000 0.325 62 F C 0.237 175.614 175.800 -0.704 0.000 1.097 62 F CA -0.536 57.124 58.000 -0.567 0.000 1.079 62 F CB 0.972 39.434 39.000 -0.898 0.000 1.240 62 F HN 0.777 nan 8.300 nan 0.000 0.519 63 Y N 0.578 120.756 120.300 -0.204 0.000 2.571 63 Y HA 0.826 5.371 4.550 -0.007 0.000 0.341 63 Y C -1.597 174.419 175.900 0.195 0.000 1.076 63 Y CA -1.716 56.368 58.100 -0.028 0.000 1.029 63 Y CB 1.547 39.967 38.460 -0.067 0.000 1.308 63 Y HN 0.633 nan 8.280 nan 0.000 0.461 64 I N 2.600 123.402 120.570 0.387 0.000 2.908 64 I HA 0.516 4.680 4.170 -0.009 0.000 0.300 64 I C -2.303 174.034 176.117 0.366 0.000 1.385 64 I CA -1.160 60.328 61.300 0.313 0.000 1.004 64 I CB 2.360 40.524 38.000 0.274 0.000 1.309 64 I HN 0.823 nan 8.210 nan 0.000 0.449 65 L N 6.556 127.979 121.223 0.332 0.000 2.319 65 L HA 0.851 5.186 4.340 -0.009 0.000 0.281 65 L C -0.621 176.385 176.870 0.227 0.000 1.005 65 L CA -0.020 55.016 54.840 0.328 0.000 0.828 65 L CB 1.342 43.582 42.059 0.301 0.000 1.227 65 L HN 0.626 nan 8.230 nan 0.000 0.415 66 A N 3.896 126.803 122.820 0.146 0.000 2.306 66 A HA 0.756 5.071 4.320 -0.009 0.000 0.314 66 A C -1.046 176.574 177.584 0.059 0.000 1.164 66 A CA -0.207 51.859 52.037 0.048 0.000 0.822 66 A CB 0.208 19.191 19.000 -0.029 0.000 1.130 66 A HN 0.993 nan 8.150 nan 0.000 0.496 67 H N -1.441 117.575 119.070 -0.091 0.000 3.016 67 H HA 0.855 5.406 4.556 -0.008 0.000 0.362 67 H C -0.756 174.500 175.328 -0.119 0.000 1.233 67 H CA -0.472 55.492 56.048 -0.141 0.000 1.124 67 H CB 1.813 31.497 29.762 -0.129 0.000 1.850 67 H HN 0.547 nan 8.280 nan 0.000 0.549 68 T N 0.686 115.193 114.554 -0.079 0.000 2.923 68 T HA 0.228 4.573 4.350 -0.009 0.000 0.311 68 T C -1.349 173.348 174.700 -0.004 0.000 1.183 68 T CA -0.994 61.058 62.100 -0.081 0.000 1.020 68 T CB 1.238 70.040 68.868 -0.110 0.000 1.165 68 T HN 0.776 nan 8.240 nan 0.000 0.482 69 E N 3.423 123.654 120.200 0.051 0.000 2.354 69 E HA 0.550 4.895 4.350 -0.009 0.000 0.269 69 E C -0.705 176.001 176.600 0.178 0.000 1.036 69 E CA -0.542 55.922 56.400 0.108 0.000 0.876 69 E CB 0.747 30.490 29.700 0.071 0.000 1.009 69 E HN 0.466 nan 8.360 nan 0.000 0.416 70 F N -1.435 118.432 119.950 -0.137 0.000 2.693 70 F HA 0.482 5.003 4.527 -0.009 0.000 0.309 70 F C -1.549 174.173 175.800 -0.129 0.000 1.129 70 F CA -1.207 56.695 58.000 -0.163 0.000 0.948 70 F CB 1.526 40.278 39.000 -0.413 0.000 1.315 70 F HN 0.154 nan 8.300 nan 0.000 0.447 71 T N 3.763 118.109 114.554 -0.347 0.000 2.864 71 T HA 0.523 4.868 4.350 -0.009 0.000 0.310 71 T C -2.832 171.668 174.700 -0.335 0.000 1.040 71 T CA -1.160 60.692 62.100 -0.415 0.000 0.977 71 T CB 1.293 70.075 68.868 -0.142 0.000 0.976 71 T HN 0.382 nan 8.240 nan 0.000 0.459 72 P HA 0.321 nan 4.420 nan 0.000 0.272 72 P C -0.007 177.360 177.300 0.112 0.000 1.223 72 P CA -0.269 62.808 63.100 -0.039 0.000 0.784 72 P CB 0.546 32.276 31.700 0.050 0.000 0.923 73 T N -3.059 111.644 114.554 0.249 0.000 2.864 73 T HA 0.301 4.646 4.350 -0.009 0.000 0.289 73 T C 0.984 175.793 174.700 0.183 0.000 1.082 73 T CA -0.680 61.521 62.100 0.169 0.000 1.009 73 T CB 1.373 70.326 68.868 0.140 0.000 1.234 73 T HN 0.371 nan 8.240 nan 0.000 0.526 74 E N 0.001 120.272 120.200 0.118 0.000 2.118 74 E HA -0.174 4.171 4.350 -0.009 0.000 0.195 74 E C 1.555 178.216 176.600 0.103 0.000 0.992 74 E CA 2.044 58.500 56.400 0.094 0.000 0.804 74 E CB -0.118 29.618 29.700 0.060 0.000 0.741 74 E HN 0.847 nan 8.360 nan 0.000 0.458 75 T N -2.474 112.146 114.554 0.110 0.000 2.959 75 T HA 0.090 4.434 4.350 -0.009 0.000 0.254 75 T C 0.276 175.041 174.700 0.108 0.000 1.003 75 T CA -0.492 61.662 62.100 0.090 0.000 0.950 75 T CB 0.201 69.103 68.868 0.056 0.000 1.090 75 T HN -0.135 nan 8.240 nan 0.000 0.503 76 D N 3.205 123.698 120.400 0.154 0.000 2.458 76 D HA 0.246 4.881 4.640 -0.009 0.000 0.243 76 D C -0.257 176.149 176.300 0.177 0.000 1.146 76 D CA 0.633 54.706 54.000 0.122 0.000 0.877 76 D CB 1.250 42.149 40.800 0.165 0.000 1.176 76 D HN 0.205 nan 8.370 nan 0.000 0.461 77 T N 2.654 117.224 114.554 0.027 0.000 2.795 77 T HA 0.374 4.719 4.350 -0.009 0.000 0.282 77 T C -0.400 174.276 174.700 -0.039 0.000 0.980 77 T CA -0.393 61.791 62.100 0.141 0.000 1.012 77 T CB 0.445 69.402 68.868 0.150 0.000 0.936 77 T HN 0.122 nan 8.240 nan 0.000 0.457 78 Y N 0.941 121.435 120.300 0.324 0.000 2.485 78 Y HA 0.698 5.243 4.550 -0.008 0.000 0.345 78 Y C 0.243 176.207 175.900 0.107 0.000 0.998 78 Y CA -0.892 57.304 58.100 0.159 0.000 1.059 78 Y CB 1.925 40.394 38.460 0.016 0.000 1.234 78 Y HN 0.837 nan 8.280 nan 0.000 0.461 79 A N 0.800 123.650 122.820 0.049 0.000 2.594 79 A HA 0.720 5.034 4.320 -0.009 0.000 0.291 79 A C -1.825 175.666 177.584 -0.155 0.000 1.105 79 A CA -0.731 51.184 52.037 -0.204 0.000 0.694 79 A CB 1.271 19.844 19.000 -0.711 0.000 1.291 79 A HN 0.821 nan 8.150 nan 0.000 0.410 80 c N 0.896 119.393 118.600 -0.172 0.000 2.408 80 c HA 0.829 5.394 4.570 -0.009 0.000 0.321 80 c C -0.148 173.862 174.090 -0.135 0.000 1.245 80 c CA -0.478 55.775 56.329 -0.126 0.000 1.523 80 c CB 0.493 42.953 42.510 -0.085 0.000 2.178 80 c HN 0.877 nan 8.230 nan 0.000 0.488 81 R N 4.734 125.165 120.500 -0.116 0.000 2.437 81 R HA 0.765 5.100 4.340 -0.009 0.000 0.310 81 R C -1.803 174.442 176.300 -0.091 0.000 0.955 81 R CA -0.332 55.708 56.100 -0.100 0.000 0.851 81 R CB 1.533 31.779 30.300 -0.090 0.000 1.161 81 R HN 0.633 nan 8.270 nan 0.000 0.446 82 V N 4.866 124.729 119.914 -0.084 0.000 2.444 82 V HA 0.343 4.458 4.120 -0.009 0.000 0.294 82 V C -0.445 175.603 176.094 -0.077 0.000 1.022 82 V CA -0.800 61.437 62.300 -0.106 0.000 0.850 82 V CB 1.704 33.448 31.823 -0.131 0.000 0.992 82 V HN 0.679 nan 8.190 nan 0.000 0.426 83 K N 4.563 124.911 120.400 -0.088 0.000 2.265 83 K HA 0.520 4.835 4.320 -0.009 0.000 0.267 83 K C -1.083 175.494 176.600 -0.038 0.000 0.994 83 K CA -0.509 55.747 56.287 -0.051 0.000 0.860 83 K CB 0.768 33.236 32.500 -0.053 0.000 1.099 83 K HN 0.922 nan 8.250 nan 0.000 0.448 84 H N 2.940 121.948 119.070 -0.103 0.000 2.996 84 H HA 0.111 4.662 4.556 -0.008 0.000 0.368 84 H C -0.452 174.871 175.328 -0.008 0.000 1.185 84 H CA -0.480 55.515 56.048 -0.088 0.000 1.160 84 H CB 2.132 31.823 29.762 -0.118 0.000 1.820 84 H HN 0.709 nan 8.280 nan 0.000 0.547 85 D N 1.653 121.752 120.400 -0.502 0.000 2.309 85 D HA -0.144 4.491 4.640 -0.009 0.000 0.212 85 D C 1.851 178.114 176.300 -0.061 0.000 0.968 85 D CA 1.551 55.412 54.000 -0.233 0.000 0.882 85 D CB 0.110 40.771 40.800 -0.231 0.000 0.918 85 D HN 0.541 nan 8.370 nan 0.000 0.503 86 S N -1.096 114.664 115.700 0.101 0.000 2.515 86 S HA -0.003 4.462 4.470 -0.009 0.000 0.231 86 S C 0.841 175.531 174.600 0.149 0.000 0.987 86 S CA 0.116 58.450 58.200 0.223 0.000 0.936 86 S CB -0.046 63.396 63.200 0.404 0.000 0.766 86 S HN 0.086 nan 8.310 nan 0.000 0.528 87 M N 0.401 120.073 119.600 0.120 0.000 2.393 87 M HA 0.593 5.068 4.480 -0.009 0.000 0.316 87 M C 0.969 177.295 176.300 0.045 0.000 1.087 87 M CA -0.399 54.947 55.300 0.077 0.000 0.937 87 M CB 2.102 34.748 32.600 0.076 0.000 1.668 87 M HN 0.079 nan 8.290 nan 0.000 0.438 88 A N 2.173 125.014 122.820 0.036 0.000 1.972 88 A HA 0.008 4.322 4.320 -0.009 0.000 0.219 88 A C 0.496 178.091 177.584 0.018 0.000 1.169 88 A CA 1.478 53.529 52.037 0.023 0.000 0.635 88 A CB -0.009 19.004 19.000 0.022 0.000 0.810 88 A HN 0.854 nan 8.150 nan 0.000 0.446 89 E N -1.572 118.641 120.200 0.021 0.000 2.408 89 E HA 0.439 4.783 4.350 -0.009 0.000 0.275 89 E C -2.925 173.684 176.600 0.015 0.000 0.935 89 E CA -2.359 54.051 56.400 0.016 0.000 0.775 89 E CB 1.615 31.325 29.700 0.016 0.000 1.277 89 E HN -0.031 nan 8.360 nan 0.000 0.455 90 P HA 0.009 nan 4.420 nan 0.000 0.266 90 P C -0.978 176.322 177.300 0.001 0.000 1.195 90 P CA -0.095 63.002 63.100 -0.004 0.000 0.768 90 P CB 0.466 32.157 31.700 -0.016 0.000 0.838 91 K N 2.170 122.566 120.400 -0.007 0.000 2.211 91 K HA 0.324 4.639 4.320 -0.009 0.000 0.275 91 K C -0.741 175.844 176.600 -0.024 0.000 1.024 91 K CA -0.122 56.165 56.287 -0.001 0.000 0.887 91 K CB 0.585 33.087 32.500 0.004 0.000 1.084 91 K HN 0.363 nan 8.250 nan 0.000 0.463 92 T N 2.994 117.538 114.554 -0.016 0.000 2.758 92 T HA 0.354 4.699 4.350 -0.009 0.000 0.285 92 T C -0.416 174.237 174.700 -0.078 0.000 0.981 92 T CA -0.544 61.502 62.100 -0.090 0.000 0.965 92 T CB 1.291 70.094 68.868 -0.108 0.000 0.927 92 T HN 0.176 nan 8.240 nan 0.000 0.448 93 V N 4.281 124.114 119.914 -0.136 0.000 2.448 93 V HA 0.392 4.507 4.120 -0.009 0.000 0.295 93 V C -0.938 175.081 176.094 -0.125 0.000 1.025 93 V CA -1.002 61.281 62.300 -0.029 0.000 0.859 93 V CB 0.993 32.839 31.823 0.039 0.000 0.988 93 V HN 0.800 nan 8.190 nan 0.000 0.431 94 Y N 2.397 122.761 120.300 0.106 0.000 2.304 94 Y HA 0.287 4.831 4.550 -0.009 0.000 0.328 94 Y C 0.108 176.138 175.900 0.216 0.000 1.123 94 Y CA -0.110 58.078 58.100 0.146 0.000 1.218 94 Y CB 0.909 39.429 38.460 0.101 0.000 1.207 94 Y HN 0.752 nan 8.280 nan 0.000 0.495 95 W N 5.337 126.744 121.300 0.178 0.000 2.251 95 W HA 0.132 4.786 4.660 -0.010 0.000 0.327 95 W C -0.618 176.008 176.519 0.178 0.000 1.361 95 W CA -0.458 56.975 57.345 0.148 0.000 1.234 95 W CB 0.317 29.843 29.460 0.110 0.000 1.212 95 W HN 0.412 nan 8.180 nan 0.000 0.557 96 D N 5.987 126.201 120.400 -0.310 0.000 2.481 96 D HA 0.139 4.774 4.640 -0.009 0.000 0.246 96 D C 1.292 177.137 176.300 -0.760 0.000 1.109 96 D CA -0.550 53.178 54.000 -0.454 0.000 0.845 96 D CB 1.211 41.925 40.800 -0.144 0.000 1.160 96 D HN 0.673 nan 8.370 nan 0.000 0.534 97 R N 2.346 122.255 120.500 -0.984 0.000 2.328 97 R HA -0.048 4.287 4.340 -0.009 0.000 0.207 97 R C -0.424 175.747 176.300 -0.214 0.000 1.056 97 R CA 0.825 56.476 56.100 -0.750 0.000 1.016 97 R CB 0.121 30.041 30.300 -0.633 0.000 0.872 97 R HN 0.142 nan 8.270 nan 0.000 0.471 98 D N 0.061 120.355 120.400 -0.178 0.000 2.349 98 D HA 0.216 4.851 4.640 -0.009 0.000 0.214 98 D C 0.420 176.707 176.300 -0.022 0.000 1.063 98 D CA 0.425 54.385 54.000 -0.066 0.000 0.847 98 D CB 0.396 41.158 40.800 -0.064 0.000 0.933 98 D HN 0.261 nan 8.370 nan 0.000 0.513 99 M N 0.000 119.595 119.600 -0.008 0.000 2.572 99 M HA 0.000 4.475 4.480 -0.009 0.000 0.227 99 M CA 0.000 55.323 55.300 0.038 0.000 0.988 99 M CB 0.000 32.617 32.600 0.028 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411