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 1t0m_1_E 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 0.000 176.141 176.117 0.041 0.000 1.063 1 I CA 0.000 61.298 61.300 -0.003 0.000 1.566 1 I CB 0.000 37.973 38.000 -0.044 0.000 1.214 2 Q N 3.871 123.721 119.800 0.084 0.000 2.375 2 Q HA 0.635 4.975 4.340 0.000 0.000 0.271 2 Q C -1.118 174.993 176.000 0.185 0.000 1.074 2 Q CA -1.026 54.880 55.803 0.173 0.000 0.808 2 Q CB 3.688 32.528 28.738 0.170 0.000 1.327 2 Q HN 0.387 nan 8.270 nan 0.000 0.441 3 K N 1.300 121.863 120.400 0.271 0.000 2.376 3 K HA 0.413 4.733 4.320 0.000 0.000 0.257 3 K C -0.913 175.807 176.600 0.199 0.000 0.939 3 K CA -0.559 55.854 56.287 0.209 0.000 0.809 3 K CB 1.968 34.591 32.500 0.205 0.000 1.121 3 K HN 0.428 nan 8.250 nan 0.000 0.425 4 T N 5.268 119.901 114.554 0.132 0.000 2.851 4 T HA 0.140 4.490 4.350 0.000 0.000 0.298 4 T C -2.147 172.575 174.700 0.038 0.000 0.977 4 T CA -1.095 61.053 62.100 0.081 0.000 1.126 4 T CB 0.382 69.297 68.868 0.078 0.000 0.916 4 T HN 0.370 nan 8.240 nan 0.000 0.529 5 P HA 0.114 nan 4.420 nan 0.000 0.271 5 P C -0.733 176.574 177.300 0.012 0.000 1.216 5 P CA -0.491 62.602 63.100 -0.011 0.000 0.776 5 P CB 0.699 32.268 31.700 -0.218 0.000 0.881 6 Q N 2.312 122.135 119.800 0.039 0.000 2.245 6 Q HA 0.571 4.911 4.340 0.000 0.000 0.256 6 Q C 0.040 176.050 176.000 0.018 0.000 0.942 6 Q CA -0.556 55.262 55.803 0.026 0.000 0.896 6 Q CB 1.802 30.554 28.738 0.023 0.000 1.272 6 Q HN 0.485 nan 8.270 nan 0.000 0.442 7 I N 1.243 121.836 120.570 0.039 0.000 2.608 7 I HA 0.357 4.527 4.170 0.000 0.000 0.295 7 I C -0.305 175.890 176.117 0.130 0.000 1.049 7 I CA -0.663 60.677 61.300 0.065 0.000 1.063 7 I CB 2.146 40.169 38.000 0.039 0.000 1.248 7 I HN 0.262 nan 8.210 nan 0.000 0.424 8 Q N 4.389 124.322 119.800 0.223 0.000 2.323 8 Q HA 0.609 4.949 4.340 0.000 0.000 0.271 8 Q C -1.571 174.684 176.000 0.425 0.000 1.048 8 Q CA -0.764 55.236 55.803 0.327 0.000 0.792 8 Q CB 3.589 32.540 28.738 0.355 0.000 1.280 8 Q HN 0.387 nan 8.270 nan 0.000 0.441 9 V N 3.932 124.083 119.914 0.397 0.000 2.444 9 V HA 0.620 4.740 4.120 0.000 0.000 0.294 9 V C -1.119 175.259 176.094 0.473 0.000 1.022 9 V CA -0.626 61.835 62.300 0.267 0.000 0.850 9 V CB 0.502 32.448 31.823 0.206 0.000 0.992 9 V HN 0.749 nan 8.190 nan 0.000 0.426 10 Y N 1.725 122.094 120.300 0.116 0.000 2.677 10 Y HA 0.741 5.291 4.550 0.000 0.000 0.334 10 Y C -0.222 175.661 175.900 -0.029 0.000 1.196 10 Y CA -1.198 57.027 58.100 0.208 0.000 1.059 10 Y CB 1.023 39.590 38.460 0.179 0.000 1.315 10 Y HN 0.518 nan 8.280 nan 0.000 0.455 11 S N 1.029 116.833 115.700 0.173 0.000 2.616 11 S HA 0.376 4.846 4.470 0.000 0.000 0.277 11 S C 0.816 175.457 174.600 0.070 0.000 1.234 11 S CA -0.498 57.719 58.200 0.028 0.000 1.028 11 S CB 2.025 65.374 63.200 0.249 0.000 0.988 11 S HN 1.009 nan 8.310 nan 0.000 0.522 12 R N 0.796 121.242 120.500 -0.090 0.000 2.075 12 R HA -0.047 4.293 4.340 0.000 0.000 0.232 12 R C 0.076 176.189 176.300 -0.312 0.000 1.126 12 R CA 1.142 57.095 56.100 -0.245 0.000 0.963 12 R CB -0.108 29.919 30.300 -0.455 0.000 0.858 12 R HN 0.788 nan 8.270 nan 0.000 0.435 13 H N -0.575 118.545 119.070 0.084 0.000 2.670 13 H HA 0.353 4.909 4.556 0.000 0.000 0.361 13 H C -2.393 173.002 175.328 0.111 0.000 1.169 13 H CA -2.896 53.197 56.048 0.074 0.000 1.198 13 H CB 1.305 31.088 29.762 0.035 0.000 1.700 13 H HN -0.009 nan 8.280 nan 0.000 0.542 14 P HA -0.006 nan 4.420 nan 0.000 0.262 14 P C -2.301 175.110 177.300 0.185 0.000 1.182 14 P CA -0.659 62.553 63.100 0.186 0.000 0.761 14 P CB -0.126 31.650 31.700 0.127 0.000 0.795 15 P HA 0.128 nan 4.420 nan 0.000 0.271 15 P C -0.652 176.726 177.300 0.130 0.000 1.226 15 P CA 0.341 63.579 63.100 0.230 0.000 0.765 15 P CB 0.942 32.932 31.700 0.484 0.000 0.835 16 E N 2.403 122.639 120.200 0.061 0.000 2.244 16 E HA 0.207 4.557 4.350 0.000 0.000 0.260 16 E C -0.501 176.102 176.600 0.006 0.000 0.884 16 E CA -0.883 55.535 56.400 0.031 0.000 0.777 16 E CB 1.059 30.764 29.700 0.008 0.000 1.197 16 E HN 0.374 nan 8.360 nan 0.000 0.416 17 N N 1.248 119.965 118.700 0.028 0.000 2.357 17 N HA 0.002 4.742 4.740 0.000 0.000 0.257 17 N C 1.043 176.549 175.510 -0.007 0.000 1.250 17 N CA 1.510 54.573 53.050 0.023 0.000 0.862 17 N CB 0.941 39.453 38.487 0.042 0.000 1.066 17 N HN 0.927 nan 8.380 nan 0.000 0.468 18 G N 1.099 109.884 108.800 -0.025 0.000 2.199 18 G HA2 -0.301 3.659 3.960 0.000 0.000 0.254 18 G HA3 -0.301 3.659 3.960 0.000 0.000 0.254 18 G C 0.220 175.087 174.900 -0.055 0.000 0.982 18 G CA 0.447 45.529 45.100 -0.030 0.000 0.632 18 G HN 0.652 nan 8.290 nan 0.000 0.529 19 K N 1.376 121.728 120.400 -0.080 0.000 2.213 19 K HA 0.568 4.888 4.320 0.000 0.000 0.270 19 K C -2.545 173.966 176.600 -0.149 0.000 1.002 19 K CA -2.275 53.957 56.287 -0.091 0.000 0.868 19 K CB 1.603 34.060 32.500 -0.071 0.000 1.093 19 K HN -0.026 nan 8.250 nan 0.000 0.454 20 P HA 0.014 nan 4.420 nan 0.000 0.265 20 P C -0.957 176.264 177.300 -0.132 0.000 1.187 20 P CA 0.038 63.059 63.100 -0.133 0.000 0.766 20 P CB 0.569 32.231 31.700 -0.063 0.000 0.820 21 N N 1.822 120.416 118.700 -0.177 0.000 3.418 21 N HA 0.487 5.227 4.740 0.000 0.000 0.316 21 N C -1.792 173.791 175.510 0.122 0.000 1.601 21 N CA -0.345 52.677 53.050 -0.046 0.000 0.805 21 N CB 1.279 39.629 38.487 -0.229 0.000 1.873 21 N HN 0.021 nan 8.380 nan 0.000 0.615 22 I N 2.113 122.803 120.570 0.200 0.000 2.499 22 I HA 0.372 4.542 4.170 0.000 0.000 0.288 22 I C -0.789 175.304 176.117 -0.040 0.000 1.048 22 I CA -0.567 60.800 61.300 0.112 0.000 1.062 22 I CB 1.455 39.442 38.000 -0.021 0.000 1.238 22 I HN 0.410 nan 8.210 nan 0.000 0.426 23 L N 7.712 128.705 121.223 -0.384 0.000 2.282 23 L HA 0.507 4.847 4.340 0.000 0.000 0.288 23 L C -0.308 176.231 176.870 -0.552 0.000 1.033 23 L CA 0.064 54.394 54.840 -0.851 0.000 0.807 23 L CB 0.622 41.700 42.059 -1.635 0.000 1.209 23 L HN 0.447 nan 8.230 nan 0.000 0.423 24 N N 3.309 121.625 118.700 -0.641 0.000 2.430 24 N HA 0.434 5.174 4.740 0.000 0.000 0.298 24 N C -1.368 173.852 175.510 -0.483 0.000 1.130 24 N CA -0.356 52.353 53.050 -0.570 0.000 0.894 24 N CB 1.980 39.931 38.487 -0.895 0.000 1.209 24 N HN 0.600 nan 8.380 nan 0.000 0.503 25 c N 3.018 121.499 118.600 -0.198 0.000 2.547 25 c HA 0.354 4.924 4.570 0.000 0.000 0.327 25 c C -1.102 173.081 174.090 0.156 0.000 1.076 25 c CA -0.740 55.571 56.329 -0.029 0.000 1.390 25 c CB -1.370 41.110 42.510 -0.050 0.000 1.918 25 c HN 0.648 nan 8.230 nan 0.000 0.438 26 Y N 5.587 125.966 120.300 0.132 0.000 2.341 26 Y HA 0.646 5.196 4.550 0.000 0.000 0.340 26 Y C -0.431 175.577 175.900 0.180 0.000 0.997 26 Y CA -0.426 57.799 58.100 0.208 0.000 1.149 26 Y CB 1.169 39.833 38.460 0.339 0.000 1.171 26 Y HN 0.519 nan 8.280 nan 0.000 0.494 27 V N 6.684 126.604 119.914 0.011 0.000 2.409 27 V HA 0.579 4.699 4.120 0.000 0.000 0.291 27 V C -0.078 176.041 176.094 0.042 0.000 1.020 27 V CA -0.427 61.865 62.300 -0.012 0.000 0.848 27 V CB 1.333 33.137 31.823 -0.032 0.000 0.990 27 V HN 0.889 nan 8.190 nan 0.000 0.430 28 T N 0.772 115.332 114.554 0.011 0.000 2.831 28 T HA 0.509 4.859 4.350 0.000 0.000 0.287 28 T C -0.184 174.613 174.700 0.162 0.000 1.070 28 T CA -0.606 61.515 62.100 0.035 0.000 1.010 28 T CB 1.773 70.493 68.868 -0.246 0.000 1.264 28 T HN 0.395 nan 8.240 nan 0.000 0.532 29 Q N -0.501 119.330 119.800 0.052 0.000 2.461 29 Q HA -0.159 4.181 4.340 0.000 0.000 0.264 29 Q C -0.451 175.624 176.000 0.125 0.000 1.085 29 Q CA 0.841 56.679 55.803 0.059 0.000 1.006 29 Q CB -2.480 26.290 28.738 0.053 0.000 1.437 29 Q HN 0.784 nan 8.270 nan 0.000 0.514 30 F N -1.859 118.126 119.950 0.060 0.000 2.470 30 F HA 0.864 5.391 4.527 -0.000 0.000 0.329 30 F C 0.106 176.070 175.800 0.274 0.000 1.072 30 F CA -1.110 56.885 58.000 -0.008 0.000 0.989 30 F CB 1.564 40.337 39.000 -0.378 0.000 1.193 30 F HN 0.025 nan 8.300 nan 0.000 0.481 31 H N 1.487 120.804 119.070 0.411 0.000 3.129 31 H HA 0.308 4.864 4.556 0.000 0.000 0.342 31 H C -3.091 172.521 175.328 0.474 0.000 1.092 31 H CA -1.589 54.725 56.048 0.444 0.000 1.310 31 H CB 3.011 32.943 29.762 0.284 0.000 1.932 31 H HN 0.510 nan 8.280 nan 0.000 0.507 32 P HA 0.064 nan 4.420 nan 0.000 0.271 32 P C -2.135 175.212 177.300 0.079 0.000 1.244 32 P CA -0.900 62.328 63.100 0.213 0.000 0.793 32 P CB 0.802 32.579 31.700 0.129 0.000 0.984 33 P HA -0.156 nan 4.420 nan 0.000 0.218 33 P C 0.839 178.095 177.300 -0.073 0.000 1.149 33 P CA 1.322 64.004 63.100 -0.697 0.000 0.817 33 P CB -0.334 30.569 31.700 -1.329 0.000 0.785 34 H N 0.764 119.776 119.070 -0.098 0.000 2.964 34 H HA 0.282 4.838 4.556 -0.000 0.000 0.328 34 H C -0.406 174.928 175.328 0.010 0.000 1.030 34 H CA 0.430 56.445 56.048 -0.054 0.000 1.445 34 H CB 0.142 29.854 29.762 -0.084 0.000 1.449 34 H HN 0.031 nan 8.280 nan 0.000 0.581 35 I N 3.995 124.166 120.570 -0.665 0.000 2.842 35 I HA 0.155 4.325 4.170 0.000 0.000 0.297 35 I C -1.505 174.305 176.117 -0.513 0.000 1.380 35 I CA -0.608 60.392 61.300 -0.500 0.000 1.018 35 I CB 2.359 40.059 38.000 -0.500 0.000 1.311 35 I HN 0.669 nan 8.210 nan 0.000 0.439 36 E N 7.354 127.346 120.200 -0.346 0.000 2.155 36 E HA 0.535 4.885 4.350 0.000 0.000 0.264 36 E C -1.727 174.771 176.600 -0.171 0.000 0.886 36 E CA -0.591 55.675 56.400 -0.223 0.000 0.752 36 E CB 1.490 31.104 29.700 -0.143 0.000 1.133 36 E HN 0.494 nan 8.360 nan 0.000 0.414 37 I N 3.830 124.312 120.570 -0.147 0.000 2.406 37 I HA 0.287 4.457 4.170 0.000 0.000 0.290 37 I C -0.237 175.822 176.117 -0.098 0.000 0.999 37 I CA -0.591 60.635 61.300 -0.125 0.000 1.124 37 I CB 1.852 39.779 38.000 -0.122 0.000 1.289 37 I HN 0.424 nan 8.210 nan 0.000 0.441 38 Q N 6.276 126.021 119.800 -0.091 0.000 2.413 38 Q HA 0.687 5.027 4.340 0.000 0.000 0.276 38 Q C -1.270 174.679 176.000 -0.085 0.000 1.099 38 Q CA -0.933 54.822 55.803 -0.080 0.000 0.814 38 Q CB 3.521 32.218 28.738 -0.068 0.000 1.379 38 Q HN 0.541 nan 8.270 nan 0.000 0.436 39 M N 2.376 121.928 119.600 -0.080 0.000 2.465 39 M HA 0.545 5.025 4.480 0.000 0.000 0.316 39 M C -1.217 175.051 176.300 -0.053 0.000 1.121 39 M CA -0.593 54.660 55.300 -0.079 0.000 0.934 39 M CB 1.693 34.236 32.600 -0.096 0.000 1.692 39 M HN 0.370 nan 8.290 nan 0.000 0.444 40 L N 2.081 123.275 121.223 -0.049 0.000 2.341 40 L HA 0.642 4.982 4.340 0.000 0.000 0.267 40 L C -0.517 176.318 176.870 -0.059 0.000 1.009 40 L CA -0.734 54.077 54.840 -0.047 0.000 0.819 40 L CB 2.156 44.174 42.059 -0.068 0.000 1.323 40 L HN 0.588 nan 8.230 nan 0.000 0.425 41 K N 2.334 122.668 120.400 -0.111 0.000 2.535 41 K HA 0.309 4.629 4.320 0.000 0.000 0.253 41 K C -0.594 175.891 176.600 -0.192 0.000 0.953 41 K CA -0.463 55.644 56.287 -0.299 0.000 0.863 41 K CB 0.716 33.065 32.500 -0.252 0.000 1.111 41 K HN 0.664 nan 8.250 nan 0.000 0.431 42 N N 3.100 121.689 118.700 -0.184 0.000 2.721 42 N HA -0.218 4.522 4.740 0.000 0.000 0.249 42 N C 0.529 176.029 175.510 -0.017 0.000 1.072 42 N CA 1.582 54.590 53.050 -0.070 0.000 0.710 42 N CB -1.207 37.235 38.487 -0.075 0.000 0.993 42 N HN 1.119 nan 8.380 nan 0.000 0.547 43 G N -1.080 107.724 108.800 0.005 0.000 2.195 43 G HA2 -0.348 3.612 3.960 0.000 0.000 0.246 43 G HA3 -0.348 3.612 3.960 0.000 0.000 0.246 43 G C -0.016 174.882 174.900 -0.003 0.000 0.984 43 G CA 0.755 45.868 45.100 0.022 0.000 0.633 43 G HN 0.638 nan 8.290 nan 0.000 0.525 44 K N 1.016 121.403 120.400 -0.022 0.000 2.221 44 K HA 0.544 4.864 4.320 0.000 0.000 0.258 44 K C 0.280 176.864 176.600 -0.027 0.000 0.944 44 K CA -0.859 55.416 56.287 -0.021 0.000 0.823 44 K CB 0.720 33.210 32.500 -0.018 0.000 1.113 44 K HN 0.134 nan 8.250 nan 0.000 0.431 45 K N 3.350 123.736 120.400 -0.023 0.000 2.484 45 K HA 0.032 4.352 4.320 0.000 0.000 0.280 45 K C -0.144 176.444 176.600 -0.020 0.000 1.013 45 K CA 0.389 56.661 56.287 -0.026 0.000 1.029 45 K CB 0.318 32.802 32.500 -0.026 0.000 0.902 45 K HN 0.464 nan 8.250 nan 0.000 0.481 46 I N 5.857 126.415 120.570 -0.020 0.000 2.352 46 I HA 0.050 4.220 4.170 0.000 0.000 0.290 46 I C -1.440 174.664 176.117 -0.021 0.000 1.036 46 I CA -1.949 59.346 61.300 -0.008 0.000 1.336 46 I CB 1.193 39.195 38.000 0.004 0.000 1.407 46 I HN 0.502 nan 8.210 nan 0.000 0.497 47 P HA -0.157 nan 4.420 nan 0.000 0.213 47 P C 0.363 177.644 177.300 -0.032 0.000 1.170 47 P CA 0.983 64.070 63.100 -0.021 0.000 0.898 47 P CB 0.142 31.835 31.700 -0.012 0.000 0.787 48 K N 0.958 121.341 120.400 -0.029 0.000 2.167 48 K HA 0.234 4.554 4.320 0.000 0.000 0.275 48 K C -1.292 175.263 176.600 -0.075 0.000 1.103 48 K CA -0.019 56.242 56.287 -0.043 0.000 0.963 48 K CB -0.361 32.123 32.500 -0.026 0.000 1.243 48 K HN -0.149 nan 8.250 nan 0.000 0.407 49 V N 4.696 124.548 119.914 -0.102 0.000 2.443 49 V HA 0.192 4.312 4.120 0.000 0.000 0.293 49 V C -0.463 175.504 176.094 -0.212 0.000 1.021 49 V CA -0.905 61.298 62.300 -0.161 0.000 0.848 49 V CB 1.658 33.402 31.823 -0.132 0.000 0.998 49 V HN 0.687 nan 8.190 nan 0.000 0.424 50 E N 5.087 125.060 120.200 -0.379 0.000 2.313 50 E HA 0.542 4.892 4.350 0.000 0.000 0.272 50 E C -0.810 175.565 176.600 -0.376 0.000 1.038 50 E CA -0.603 55.546 56.400 -0.417 0.000 0.863 50 E CB 1.257 30.603 29.700 -0.589 0.000 1.060 50 E HN 0.403 nan 8.360 nan 0.000 0.402 51 M N 1.780 121.292 119.600 -0.147 0.000 2.321 51 M HA 0.224 4.704 4.480 0.000 0.000 0.315 51 M C -0.016 176.319 176.300 0.058 0.000 1.052 51 M CA -0.771 54.511 55.300 -0.029 0.000 0.936 51 M CB 1.528 34.114 32.600 -0.023 0.000 1.639 51 M HN 0.540 nan 8.290 nan 0.000 0.433 52 S N 1.265 117.042 115.700 0.128 0.000 2.634 52 S HA 0.351 4.821 4.470 0.000 0.000 0.261 52 S C -0.226 174.427 174.600 0.088 0.000 1.271 52 S CA -0.537 57.742 58.200 0.132 0.000 0.985 52 S CB 0.693 63.990 63.200 0.163 0.000 0.968 52 S HN 0.587 nan 8.310 nan 0.000 0.568 53 D N 0.469 120.911 120.400 0.069 0.000 2.368 53 D HA 0.239 4.879 4.640 0.000 0.000 0.240 53 D C -0.026 176.295 176.300 0.036 0.000 1.169 53 D CA 0.193 54.220 54.000 0.045 0.000 0.906 53 D CB 0.333 41.153 40.800 0.034 0.000 1.187 53 D HN 0.590 nan 8.370 nan 0.000 0.435 54 M N 1.029 120.646 119.600 0.029 0.000 2.249 54 M HA 0.330 4.810 4.480 0.000 0.000 0.351 54 M C -0.788 175.485 176.300 -0.046 0.000 1.180 54 M CA 0.147 55.456 55.300 0.015 0.000 1.127 54 M CB 0.582 33.222 32.600 0.066 0.000 1.546 54 M HN 0.261 nan 8.290 nan 0.000 0.461 55 S N 2.868 118.408 115.700 -0.266 0.000 2.661 55 S HA 0.810 5.280 4.470 0.000 0.000 0.285 55 S C -1.342 172.992 174.600 -0.443 0.000 1.138 55 S CA -0.680 57.268 58.200 -0.421 0.000 0.855 55 S CB 1.735 64.515 63.200 -0.700 0.000 1.136 55 S HN 0.639 nan 8.310 nan 0.000 0.484 56 F N -0.093 119.649 119.950 -0.346 0.000 2.603 56 F HA 0.885 5.412 4.527 0.000 0.000 0.317 56 F C -0.070 175.723 175.800 -0.012 0.000 1.066 56 F CA -0.934 56.870 58.000 -0.326 0.000 0.941 56 F CB 0.846 39.400 39.000 -0.743 0.000 1.291 56 F HN 0.592 nan 8.300 nan 0.000 0.472 57 S N 1.062 116.929 115.700 0.277 0.000 2.758 57 S HA 0.393 4.863 4.470 0.000 0.000 0.292 57 S C 0.868 175.470 174.600 0.003 0.000 1.131 57 S CA -0.713 57.556 58.200 0.114 0.000 0.997 57 S CB 1.338 64.575 63.200 0.061 0.000 1.111 57 S HN 0.749 nan 8.310 nan 0.000 0.552 58 K N 1.218 121.533 120.400 -0.142 0.000 2.160 58 K HA -0.153 4.167 4.320 0.000 0.000 0.206 58 K C 1.042 177.341 176.600 -0.502 0.000 1.047 58 K CA 1.944 58.047 56.287 -0.307 0.000 0.930 58 K CB -0.973 31.391 32.500 -0.226 0.000 0.720 58 K HN 0.888 nan 8.250 nan 0.000 0.450 59 D N -2.372 117.854 120.400 -0.291 0.000 2.319 59 D HA -0.106 4.534 4.640 0.000 0.000 0.230 59 D C 0.262 176.500 176.300 -0.103 0.000 1.094 59 D CA -0.050 53.800 54.000 -0.251 0.000 0.856 59 D CB -0.519 40.235 40.800 -0.076 0.000 0.915 59 D HN 0.349 nan 8.370 nan 0.000 0.517 60 W N -0.150 121.153 121.300 0.005 0.000 1.446 60 W HA -0.308 4.352 4.660 -0.000 0.000 0.238 60 W C 0.542 176.899 176.519 -0.270 0.000 0.976 60 W CA 0.462 57.706 57.345 -0.168 0.000 0.404 60 W CB -2.257 27.091 29.460 -0.188 0.000 1.980 60 W HN 0.194 nan 8.180 nan 0.000 1.274 61 S N 0.981 116.716 115.700 0.058 0.000 2.585 61 S HA 0.574 5.044 4.470 0.000 0.000 0.273 61 S C -0.258 174.184 174.600 -0.262 0.000 1.339 61 S CA -0.526 57.652 58.200 -0.036 0.000 1.028 61 S CB 0.817 64.036 63.200 0.031 0.000 0.906 61 S HN 0.076 nan 8.310 nan 0.000 0.528 62 F N 1.146 120.869 119.950 -0.377 0.000 2.380 62 F HA 0.630 5.157 4.527 -0.000 0.000 0.321 62 F C 0.155 175.596 175.800 -0.599 0.000 1.103 62 F CA -0.720 56.954 58.000 -0.544 0.000 1.067 62 F CB 0.930 39.428 39.000 -0.837 0.000 1.265 62 F HN 0.777 nan 8.300 nan 0.000 0.517 63 Y N 0.090 120.329 120.300 -0.102 0.000 2.571 63 Y HA 0.816 5.366 4.550 -0.000 0.000 0.341 63 Y C -1.620 174.419 175.900 0.231 0.000 1.076 63 Y CA -1.702 56.427 58.100 0.048 0.000 1.029 63 Y CB 1.468 39.903 38.460 -0.041 0.000 1.308 63 Y HN 0.655 nan 8.280 nan 0.000 0.461 64 I N 2.690 123.517 120.570 0.428 0.000 2.908 64 I HA 0.541 4.711 4.170 0.000 0.000 0.300 64 I C -2.249 174.102 176.117 0.391 0.000 1.385 64 I CA -1.225 60.278 61.300 0.338 0.000 1.004 64 I CB 2.396 40.556 38.000 0.265 0.000 1.309 64 I HN 0.816 nan 8.210 nan 0.000 0.449 65 L N 6.287 127.717 121.223 0.345 0.000 2.333 65 L HA 0.883 5.223 4.340 0.000 0.000 0.280 65 L C -0.802 176.204 176.870 0.227 0.000 1.004 65 L CA -0.044 54.995 54.840 0.333 0.000 0.820 65 L CB 1.402 43.635 42.059 0.289 0.000 1.247 65 L HN 0.621 nan 8.230 nan 0.000 0.416 66 A N 3.659 126.568 122.820 0.149 0.000 2.337 66 A HA 0.841 5.161 4.320 0.000 0.000 0.329 66 A C -1.301 176.303 177.584 0.034 0.000 1.146 66 A CA -0.286 51.772 52.037 0.035 0.000 0.800 66 A CB 0.576 19.556 19.000 -0.033 0.000 1.220 66 A HN 1.019 nan 8.150 nan 0.000 0.472 67 H N -1.495 117.515 119.070 -0.100 0.000 3.037 67 H HA 0.857 5.413 4.556 -0.000 0.000 0.355 67 H C -0.784 174.463 175.328 -0.135 0.000 1.263 67 H CA -0.316 55.638 56.048 -0.156 0.000 1.129 67 H CB 1.719 31.393 29.762 -0.146 0.000 1.861 67 H HN 0.611 nan 8.280 nan 0.000 0.546 68 T N 0.311 114.801 114.554 -0.107 0.000 2.932 68 T HA 0.267 4.617 4.350 0.000 0.000 0.318 68 T C -1.303 173.375 174.700 -0.036 0.000 1.265 68 T CA -0.833 61.206 62.100 -0.102 0.000 1.036 68 T CB 1.511 70.299 68.868 -0.133 0.000 1.209 68 T HN 0.743 nan 8.240 nan 0.000 0.484 69 E N 2.320 122.541 120.200 0.035 0.000 2.338 69 E HA 0.547 4.897 4.350 0.000 0.000 0.272 69 E C -0.745 175.962 176.600 0.179 0.000 1.029 69 E CA -0.336 56.126 56.400 0.103 0.000 0.872 69 E CB 0.663 30.406 29.700 0.072 0.000 1.015 69 E HN 0.447 nan 8.360 nan 0.000 0.417 70 F N -1.316 118.548 119.950 -0.142 0.000 2.693 70 F HA 0.453 4.980 4.527 0.000 0.000 0.309 70 F C -1.247 174.477 175.800 -0.126 0.000 1.129 70 F CA -1.256 56.649 58.000 -0.158 0.000 0.948 70 F CB 1.185 39.950 39.000 -0.393 0.000 1.315 70 F HN 0.078 nan 8.300 nan 0.000 0.447 71 T N 4.509 118.886 114.554 -0.295 0.000 2.893 71 T HA 0.420 4.770 4.350 0.000 0.000 0.324 71 T C -2.790 171.710 174.700 -0.334 0.000 1.082 71 T CA -1.121 60.753 62.100 -0.376 0.000 0.983 71 T CB 0.969 69.760 68.868 -0.128 0.000 1.005 71 T HN 0.477 nan 8.240 nan 0.000 0.475 72 P HA 0.160 nan 4.420 nan 0.000 0.266 72 P C -0.081 177.265 177.300 0.076 0.000 1.195 72 P CA -0.036 62.992 63.100 -0.121 0.000 0.768 72 P CB 0.662 32.312 31.700 -0.083 0.000 0.838 73 T N -1.850 112.836 114.554 0.221 0.000 2.888 73 T HA 0.277 4.627 4.350 0.000 0.000 0.288 73 T C 1.017 175.824 174.700 0.179 0.000 1.063 73 T CA -0.502 61.692 62.100 0.157 0.000 1.010 73 T CB 1.688 70.639 68.868 0.139 0.000 1.214 73 T HN 0.218 nan 8.240 nan 0.000 0.533 74 E N 0.371 120.642 120.200 0.117 0.000 2.153 74 E HA -0.063 4.287 4.350 0.000 0.000 0.194 74 E C 1.870 178.533 176.600 0.104 0.000 0.988 74 E CA 2.192 58.650 56.400 0.097 0.000 0.811 74 E CB -0.441 29.295 29.700 0.060 0.000 0.746 74 E HN 0.867 nan 8.360 nan 0.000 0.466 75 T N -2.679 111.940 114.554 0.109 0.000 3.010 75 T HA 0.170 4.520 4.350 0.000 0.000 0.257 75 T C 0.139 174.907 174.700 0.113 0.000 1.020 75 T CA -0.475 61.681 62.100 0.093 0.000 0.938 75 T CB 0.083 68.986 68.868 0.058 0.000 1.049 75 T HN -0.158 nan 8.240 nan 0.000 0.522 76 D N 2.855 123.358 120.400 0.171 0.000 2.389 76 D HA 0.297 4.937 4.640 0.000 0.000 0.247 76 D C -0.296 176.110 176.300 0.177 0.000 1.128 76 D CA 0.458 54.538 54.000 0.133 0.000 0.884 76 D CB 1.459 42.372 40.800 0.187 0.000 1.194 76 D HN 0.147 nan 8.370 nan 0.000 0.441 77 T N 2.389 116.949 114.554 0.011 0.000 2.794 77 T HA 0.390 4.740 4.350 0.000 0.000 0.280 77 T C -0.538 174.125 174.700 -0.062 0.000 0.987 77 T CA -0.386 61.788 62.100 0.124 0.000 0.993 77 T CB 0.410 69.357 68.868 0.132 0.000 0.939 77 T HN 0.120 nan 8.240 nan 0.000 0.449 78 Y N 0.936 121.435 120.300 0.333 0.000 2.524 78 Y HA 0.732 5.282 4.550 -0.000 0.000 0.344 78 Y C 0.231 176.204 175.900 0.121 0.000 1.012 78 Y CA -0.892 57.309 58.100 0.169 0.000 1.068 78 Y CB 1.990 40.467 38.460 0.029 0.000 1.249 78 Y HN 0.827 nan 8.280 nan 0.000 0.468 79 A N 0.543 123.398 122.820 0.059 0.000 2.610 79 A HA 0.676 4.996 4.320 0.000 0.000 0.291 79 A C -1.909 175.580 177.584 -0.159 0.000 1.086 79 A CA -0.736 51.177 52.037 -0.206 0.000 0.677 79 A CB 1.154 19.701 19.000 -0.754 0.000 1.278 79 A HN 0.827 nan 8.150 nan 0.000 0.414 80 c N 0.723 119.219 118.600 -0.173 0.000 2.408 80 c HA 0.859 5.429 4.570 0.000 0.000 0.321 80 c C -0.060 173.949 174.090 -0.136 0.000 1.245 80 c CA -0.423 55.831 56.329 -0.124 0.000 1.523 80 c CB 0.558 43.021 42.510 -0.079 0.000 2.178 80 c HN 0.926 nan 8.230 nan 0.000 0.488 81 R N 4.226 124.656 120.500 -0.116 0.000 2.437 81 R HA 0.798 5.138 4.340 0.000 0.000 0.310 81 R C -1.668 174.578 176.300 -0.090 0.000 0.955 81 R CA -0.347 55.694 56.100 -0.100 0.000 0.851 81 R CB 1.506 31.753 30.300 -0.089 0.000 1.161 81 R HN 0.640 nan 8.270 nan 0.000 0.446 82 V N 4.733 124.597 119.914 -0.083 0.000 2.487 82 V HA 0.392 4.512 4.120 0.000 0.000 0.298 82 V C -0.613 175.439 176.094 -0.070 0.000 1.028 82 V CA -0.872 61.367 62.300 -0.101 0.000 0.860 82 V CB 1.898 33.643 31.823 -0.130 0.000 0.991 82 V HN 0.723 nan 8.190 nan 0.000 0.427 83 K N 4.392 124.746 120.400 -0.076 0.000 2.265 83 K HA 0.574 4.894 4.320 0.000 0.000 0.267 83 K C -0.949 175.643 176.600 -0.014 0.000 0.994 83 K CA -0.641 55.623 56.287 -0.038 0.000 0.860 83 K CB 1.422 33.897 32.500 -0.043 0.000 1.099 83 K HN 0.779 nan 8.250 nan 0.000 0.448 84 H N 2.087 121.104 119.070 -0.088 0.000 2.954 84 H HA 0.054 4.610 4.556 -0.000 0.000 0.361 84 H C -0.388 174.939 175.328 -0.001 0.000 1.122 84 H CA -0.443 55.559 56.048 -0.076 0.000 1.217 84 H CB 1.758 31.450 29.762 -0.117 0.000 1.776 84 H HN 0.590 nan 8.280 nan 0.000 0.533 85 D N 1.748 121.844 120.400 -0.507 0.000 2.220 85 D HA -0.232 4.408 4.640 0.000 0.000 0.198 85 D C 1.930 178.174 176.300 -0.094 0.000 1.001 85 D CA 2.074 55.908 54.000 -0.278 0.000 0.875 85 D CB 0.023 40.636 40.800 -0.311 0.000 0.921 85 D HN 0.533 nan 8.370 nan 0.000 0.454 86 S N -0.961 114.772 115.700 0.055 0.000 2.515 86 S HA -0.039 4.431 4.470 0.000 0.000 0.231 86 S C 0.784 175.479 174.600 0.159 0.000 0.987 86 S CA 0.200 58.539 58.200 0.232 0.000 0.936 86 S CB -0.260 63.208 63.200 0.448 0.000 0.766 86 S HN 0.148 nan 8.310 nan 0.000 0.528 87 M N 0.274 119.953 119.600 0.132 0.000 2.456 87 M HA 0.616 5.096 4.480 0.000 0.000 0.324 87 M C 1.098 177.427 176.300 0.047 0.000 1.124 87 M CA -0.350 55.000 55.300 0.083 0.000 0.959 87 M CB 2.017 34.666 32.600 0.082 0.000 1.692 87 M HN 0.075 nan 8.290 nan 0.000 0.444 88 A N 1.557 124.400 122.820 0.037 0.000 1.902 88 A HA -0.053 4.267 4.320 0.000 0.000 0.217 88 A C 0.418 178.014 177.584 0.020 0.000 1.181 88 A CA 1.547 53.599 52.037 0.025 0.000 0.623 88 A CB -0.317 18.697 19.000 0.023 0.000 0.818 88 A HN 0.836 nan 8.150 nan 0.000 0.443 89 E N -1.493 118.721 120.200 0.024 0.000 2.392 89 E HA 0.613 4.963 4.350 0.000 0.000 0.269 89 E C -3.081 173.530 176.600 0.018 0.000 0.924 89 E CA -2.961 53.450 56.400 0.018 0.000 0.784 89 E CB -0.427 29.284 29.700 0.019 0.000 1.292 89 E HN -0.087 nan 8.360 nan 0.000 0.447 90 P HA 0.113 nan 4.420 nan 0.000 0.268 90 P C -0.935 176.366 177.300 0.002 0.000 1.204 90 P CA -0.232 62.868 63.100 -0.000 0.000 0.768 90 P CB 0.403 32.097 31.700 -0.010 0.000 0.842 91 K N 2.208 122.604 120.400 -0.006 0.000 2.213 91 K HA 0.428 4.748 4.320 0.000 0.000 0.270 91 K C -0.884 175.701 176.600 -0.025 0.000 1.002 91 K CA -0.140 56.146 56.287 -0.002 0.000 0.868 91 K CB 0.258 32.759 32.500 0.002 0.000 1.093 91 K HN 0.284 nan 8.250 nan 0.000 0.454 92 T N 3.571 118.114 114.554 -0.017 0.000 2.779 92 T HA 0.456 4.806 4.350 0.000 0.000 0.280 92 T C -0.997 173.662 174.700 -0.069 0.000 0.987 92 T CA -0.682 61.369 62.100 -0.082 0.000 0.966 92 T CB 1.144 69.956 68.868 -0.093 0.000 0.933 92 T HN 0.284 nan 8.240 nan 0.000 0.442 93 V N 4.156 123.996 119.914 -0.123 0.000 2.448 93 V HA 0.405 4.525 4.120 0.000 0.000 0.295 93 V C -1.000 175.027 176.094 -0.110 0.000 1.025 93 V CA -0.998 61.288 62.300 -0.023 0.000 0.859 93 V CB 1.049 32.896 31.823 0.040 0.000 0.988 93 V HN 0.807 nan 8.190 nan 0.000 0.431 94 Y N 2.384 122.747 120.300 0.106 0.000 2.301 94 Y HA 0.302 4.852 4.550 -0.000 0.000 0.325 94 Y C 0.078 176.107 175.900 0.215 0.000 1.203 94 Y CA -0.065 58.124 58.100 0.147 0.000 1.255 94 Y CB 0.925 39.447 38.460 0.104 0.000 1.232 94 Y HN 0.751 nan 8.280 nan 0.000 0.501 95 W N 5.114 126.534 121.300 0.200 0.000 2.303 95 W HA 0.173 4.833 4.660 0.000 0.000 0.318 95 W C -0.712 175.917 176.519 0.183 0.000 1.362 95 W CA -0.738 56.702 57.345 0.157 0.000 1.234 95 W CB 0.404 29.939 29.460 0.125 0.000 1.248 95 W HN 0.396 nan 8.180 nan 0.000 0.546 96 D N 5.724 125.939 120.400 -0.309 0.000 2.440 96 D HA 0.197 4.837 4.640 0.000 0.000 0.239 96 D C 1.038 176.881 176.300 -0.762 0.000 1.084 96 D CA -0.382 53.364 54.000 -0.424 0.000 0.843 96 D CB 1.069 41.790 40.800 -0.132 0.000 1.097 96 D HN 0.597 nan 8.370 nan 0.000 0.531 97 R N 2.032 121.920 120.500 -1.020 0.000 2.211 97 R HA -0.113 4.227 4.340 0.000 0.000 0.240 97 R C 0.357 176.508 176.300 -0.247 0.000 1.144 97 R CA 1.056 56.678 56.100 -0.798 0.000 0.992 97 R CB 0.185 30.129 30.300 -0.594 0.000 0.869 97 R HN 0.378 nan 8.270 nan 0.000 0.462 98 D N -0.436 119.851 120.400 -0.189 0.000 2.339 98 D HA 0.126 4.766 4.640 0.000 0.000 0.217 98 D C 0.617 176.903 176.300 -0.023 0.000 1.050 98 D CA 0.637 54.596 54.000 -0.070 0.000 0.856 98 D CB 0.356 41.119 40.800 -0.062 0.000 0.922 98 D HN 0.203 nan 8.370 nan 0.000 0.518 99 M N 0.000 119.593 119.600 -0.012 0.000 2.572 99 M HA 0.000 4.480 4.480 0.000 0.000 0.227 99 M CA 0.000 55.325 55.300 0.042 0.000 0.988 99 M CB 0.000 32.621 32.600 0.036 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411