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 2zok_1_F 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 0.000 176.248 176.117 0.218 0.000 1.063 1 I CA 0.000 61.315 61.300 0.025 0.000 1.566 1 I CB 0.000 38.006 38.000 0.010 0.000 1.214 2 Q N 2.705 122.609 119.800 0.173 0.000 2.347 2 Q HA 0.529 4.869 4.340 0.001 0.000 0.265 2 Q C -1.410 174.723 176.000 0.221 0.000 1.024 2 Q CA -0.517 55.418 55.803 0.221 0.000 0.731 2 Q CB 1.735 30.559 28.738 0.143 0.000 1.245 2 Q HN 0.122 nan 8.270 nan 0.000 0.472 3 K N 1.832 122.415 120.400 0.304 0.000 2.292 3 K HA 0.418 4.738 4.320 0.001 0.000 0.257 3 K C -0.753 175.991 176.600 0.239 0.000 0.940 3 K CA -0.665 55.765 56.287 0.238 0.000 0.811 3 K CB 1.988 34.626 32.500 0.230 0.000 1.120 3 K HN 0.373 nan 8.250 nan 0.000 0.428 4 T N 5.077 119.729 114.554 0.165 0.000 2.814 4 T HA 0.141 4.491 4.350 0.001 0.000 0.297 4 T C -2.216 172.532 174.700 0.079 0.000 0.956 4 T CA -1.248 60.926 62.100 0.123 0.000 1.123 4 T CB 0.325 69.249 68.868 0.094 0.000 0.902 4 T HN 0.309 nan 8.240 nan 0.000 0.528 5 P HA 0.100 nan 4.420 nan 0.000 0.267 5 P C -0.441 176.879 177.300 0.034 0.000 1.200 5 P CA -0.309 62.798 63.100 0.012 0.000 0.772 5 P CB 0.525 32.102 31.700 -0.205 0.000 0.855 6 Q N 1.659 121.492 119.800 0.056 0.000 2.274 6 Q HA 0.591 4.932 4.340 0.001 0.000 0.260 6 Q C -0.178 175.839 176.000 0.029 0.000 0.974 6 Q CA -0.488 55.337 55.803 0.037 0.000 0.876 6 Q CB 1.784 30.540 28.738 0.030 0.000 1.297 6 Q HN 0.426 nan 8.270 nan 0.000 0.446 7 I N 1.373 121.972 120.570 0.048 0.000 2.533 7 I HA 0.316 4.486 4.170 0.001 0.000 0.290 7 I C -0.340 175.862 176.117 0.141 0.000 1.056 7 I CA -0.550 60.794 61.300 0.073 0.000 1.057 7 I CB 2.098 40.126 38.000 0.047 0.000 1.240 7 I HN 0.245 nan 8.210 nan 0.000 0.423 8 Q N 4.777 124.723 119.800 0.242 0.000 2.340 8 Q HA 0.669 5.009 4.340 0.001 0.000 0.268 8 Q C -1.428 174.831 176.000 0.432 0.000 1.031 8 Q CA -0.814 55.207 55.803 0.363 0.000 0.804 8 Q CB 3.512 32.498 28.738 0.412 0.000 1.286 8 Q HN 0.395 nan 8.270 nan 0.000 0.448 9 V N 3.772 123.921 119.914 0.391 0.000 2.540 9 V HA 0.668 4.789 4.120 0.001 0.000 0.302 9 V C -1.159 175.221 176.094 0.477 0.000 1.035 9 V CA -0.672 61.785 62.300 0.262 0.000 0.873 9 V CB 0.940 32.893 31.823 0.216 0.000 0.992 9 V HN 0.785 nan 8.190 nan 0.000 0.428 10 Y N 1.370 121.789 120.300 0.198 0.000 2.721 10 Y HA 0.596 5.146 4.550 0.001 0.000 0.357 10 Y C -0.506 175.401 175.900 0.011 0.000 1.183 10 Y CA -1.118 57.144 58.100 0.270 0.000 1.231 10 Y CB 0.450 39.019 38.460 0.182 0.000 1.390 10 Y HN 0.606 nan 8.280 nan 0.000 0.488 11 S N 1.946 117.759 115.700 0.189 0.000 2.616 11 S HA 0.425 4.896 4.470 0.001 0.000 0.277 11 S C 0.900 175.542 174.600 0.069 0.000 1.234 11 S CA -0.361 57.837 58.200 -0.004 0.000 1.028 11 S CB 2.082 65.410 63.200 0.215 0.000 0.988 11 S HN 1.058 nan 8.310 nan 0.000 0.522 12 R N 0.799 121.232 120.500 -0.112 0.000 2.091 12 R HA -0.093 4.248 4.340 0.001 0.000 0.238 12 R C 0.104 176.232 176.300 -0.287 0.000 1.136 12 R CA 1.333 57.283 56.100 -0.250 0.000 0.959 12 R CB -0.196 29.808 30.300 -0.493 0.000 0.856 12 R HN 0.785 nan 8.270 nan 0.000 0.437 13 H N -0.370 118.751 119.070 0.086 0.000 2.573 13 H HA 0.341 4.897 4.556 0.001 0.000 0.351 13 H C -2.331 173.067 175.328 0.116 0.000 1.163 13 H CA -3.034 53.059 56.048 0.076 0.000 1.205 13 H CB 1.156 30.940 29.762 0.036 0.000 1.605 13 H HN 0.045 nan 8.280 nan 0.000 0.525 14 P HA -0.005 nan 4.420 nan 0.000 0.264 14 P C -2.370 175.050 177.300 0.200 0.000 1.183 14 P CA -0.669 62.548 63.100 0.196 0.000 0.763 14 P CB -0.207 31.573 31.700 0.134 0.000 0.807 15 P HA 0.280 nan 4.420 nan 0.000 0.284 15 P C -0.741 176.651 177.300 0.153 0.000 1.253 15 P CA -0.086 63.165 63.100 0.251 0.000 0.800 15 P CB 1.224 33.247 31.700 0.538 0.000 0.961 16 E N 1.859 122.105 120.200 0.077 0.000 2.241 16 E HA 0.228 4.578 4.350 0.001 0.000 0.263 16 E C -0.595 176.017 176.600 0.019 0.000 0.882 16 E CA -0.900 55.530 56.400 0.049 0.000 0.769 16 E CB 1.227 30.941 29.700 0.023 0.000 1.185 16 E HN 0.360 nan 8.360 nan 0.000 0.415 17 N N 1.086 119.812 118.700 0.044 0.000 2.357 17 N HA 0.004 4.744 4.740 0.001 0.000 0.257 17 N C 1.073 176.580 175.510 -0.004 0.000 1.250 17 N CA 1.561 54.630 53.050 0.032 0.000 0.862 17 N CB 0.880 39.402 38.487 0.058 0.000 1.066 17 N HN 0.936 nan 8.380 nan 0.000 0.468 18 G N 1.231 110.013 108.800 -0.030 0.000 2.268 18 G HA2 -0.261 3.699 3.960 0.001 0.000 0.240 18 G HA3 -0.261 3.699 3.960 0.001 0.000 0.240 18 G C 0.153 175.017 174.900 -0.061 0.000 1.010 18 G CA -0.103 44.976 45.100 -0.034 0.000 0.618 18 G HN 0.502 nan 8.290 nan 0.000 0.516 19 K N 1.974 122.326 120.400 -0.079 0.000 2.285 19 K HA 0.395 4.715 4.320 0.001 0.000 0.286 19 K C -2.437 174.073 176.600 -0.150 0.000 1.072 19 K CA -1.687 54.545 56.287 -0.090 0.000 0.913 19 K CB 1.263 33.721 32.500 -0.070 0.000 1.067 19 K HN 0.114 nan 8.250 nan 0.000 0.479 20 P HA -0.000 nan 4.420 nan 0.000 0.264 20 P C -0.241 176.988 177.300 -0.118 0.000 1.183 20 P CA 0.298 63.314 63.100 -0.140 0.000 0.763 20 P CB 0.554 32.211 31.700 -0.073 0.000 0.807 21 N N 2.365 120.971 118.700 -0.157 0.000 3.387 21 N HA 0.547 5.287 4.740 0.001 0.000 0.322 21 N C -1.563 174.017 175.510 0.117 0.000 1.588 21 N CA -0.547 52.495 53.050 -0.012 0.000 0.778 21 N CB 1.046 39.423 38.487 -0.183 0.000 1.883 21 N HN 0.111 nan 8.380 nan 0.000 0.628 22 I N 1.264 121.932 120.570 0.164 0.000 2.533 22 I HA 0.378 4.548 4.170 0.001 0.000 0.290 22 I C -1.039 175.004 176.117 -0.124 0.000 1.056 22 I CA -0.632 60.704 61.300 0.060 0.000 1.057 22 I CB 2.220 40.186 38.000 -0.056 0.000 1.240 22 I HN 0.370 nan 8.210 nan 0.000 0.423 23 L N 7.474 128.454 121.223 -0.404 0.000 2.295 23 L HA 0.560 4.900 4.340 0.001 0.000 0.285 23 L C -0.837 175.727 176.870 -0.510 0.000 1.035 23 L CA -0.005 54.319 54.840 -0.861 0.000 0.806 23 L CB 0.815 41.954 42.059 -1.534 0.000 1.214 23 L HN 0.474 nan 8.230 nan 0.000 0.426 24 N N 3.374 121.699 118.700 -0.624 0.000 2.399 24 N HA 0.356 5.097 4.740 0.001 0.000 0.295 24 N C -1.392 173.824 175.510 -0.490 0.000 1.048 24 N CA -0.296 52.400 53.050 -0.589 0.000 0.886 24 N CB 1.786 39.614 38.487 -1.098 0.000 1.185 24 N HN 0.607 nan 8.380 nan 0.000 0.487 25 c N 4.378 122.856 118.600 -0.203 0.000 2.335 25 c HA 0.369 4.939 4.570 0.001 0.000 0.318 25 c C -0.858 173.320 174.090 0.146 0.000 1.150 25 c CA -0.758 55.549 56.329 -0.037 0.000 1.466 25 c CB -1.582 40.901 42.510 -0.045 0.000 2.024 25 c HN 0.630 nan 8.230 nan 0.000 0.429 26 Y N 5.818 126.199 120.300 0.135 0.000 2.454 26 Y HA 0.598 5.149 4.550 0.001 0.000 0.345 26 Y C -0.405 175.619 175.900 0.207 0.000 0.970 26 Y CA -0.365 57.875 58.100 0.233 0.000 1.204 26 Y CB 0.851 39.538 38.460 0.377 0.000 1.122 26 Y HN 0.500 nan 8.280 nan 0.000 0.514 27 V N 6.708 126.636 119.914 0.023 0.000 2.384 27 V HA 0.577 4.697 4.120 0.001 0.000 0.287 27 V C -0.023 176.118 176.094 0.080 0.000 1.020 27 V CA -0.321 61.992 62.300 0.020 0.000 0.850 27 V CB 1.427 33.262 31.823 0.020 0.000 0.987 27 V HN 0.868 nan 8.190 nan 0.000 0.436 28 T N 0.843 115.423 114.554 0.043 0.000 2.804 28 T HA 0.514 4.865 4.350 0.001 0.000 0.290 28 T C -0.333 174.454 174.700 0.146 0.000 1.099 28 T CA -0.618 61.488 62.100 0.010 0.000 1.011 28 T CB 1.920 70.628 68.868 -0.267 0.000 1.291 28 T HN 0.565 nan 8.240 nan 0.000 0.523 29 Q N -0.519 119.300 119.800 0.031 0.000 2.494 29 Q HA -0.167 4.174 4.340 0.001 0.000 0.272 29 Q C -0.631 175.450 176.000 0.135 0.000 1.145 29 Q CA 0.787 56.622 55.803 0.053 0.000 0.943 29 Q CB -2.779 25.994 28.738 0.057 0.000 1.338 29 Q HN 0.804 nan 8.270 nan 0.000 0.492 30 F N -1.264 118.729 119.950 0.071 0.000 2.507 30 F HA 0.833 5.360 4.527 0.001 0.000 0.327 30 F C -0.142 175.808 175.800 0.251 0.000 1.068 30 F CA -1.392 56.614 58.000 0.010 0.000 0.965 30 F CB 1.494 40.285 39.000 -0.347 0.000 1.192 30 F HN 0.076 nan 8.300 nan 0.000 0.476 31 H N 1.829 121.157 119.070 0.430 0.000 3.087 31 H HA 0.438 4.994 4.556 0.001 0.000 0.348 31 H C -3.164 172.449 175.328 0.476 0.000 1.092 31 H CA -1.719 54.590 56.048 0.436 0.000 1.285 31 H CB 2.738 32.679 29.762 0.298 0.000 1.875 31 H HN 0.521 nan 8.280 nan 0.000 0.512 32 P HA 0.120 nan 4.420 nan 0.000 0.274 32 P C -2.263 174.951 177.300 -0.145 0.000 1.256 32 P CA -1.374 61.275 63.100 -0.752 0.000 0.795 32 P CB 0.767 32.219 31.700 -0.412 0.000 1.038 33 P HA -0.131 nan 4.420 nan 0.000 0.221 33 P C 0.801 178.102 177.300 0.002 0.000 1.150 33 P CA 1.272 64.045 63.100 -0.546 0.000 0.800 33 P CB -0.441 30.474 31.700 -1.308 0.000 0.787 34 H N 0.765 119.783 119.070 -0.086 0.000 3.004 34 H HA 0.253 4.809 4.556 0.001 0.000 0.316 34 H C -0.423 174.933 175.328 0.046 0.000 1.014 34 H CA 0.505 56.527 56.048 -0.043 0.000 1.454 34 H CB -0.023 29.679 29.762 -0.100 0.000 1.472 34 H HN 0.013 nan 8.280 nan 0.000 0.571 35 I N 4.379 124.576 120.570 -0.622 0.000 2.842 35 I HA 0.167 4.337 4.170 0.001 0.000 0.297 35 I C -1.394 174.438 176.117 -0.476 0.000 1.380 35 I CA -0.505 60.534 61.300 -0.435 0.000 1.018 35 I CB 2.262 39.918 38.000 -0.573 0.000 1.311 35 I HN 0.630 nan 8.210 nan 0.000 0.439 36 E N 7.038 127.048 120.200 -0.317 0.000 2.191 36 E HA 0.571 4.921 4.350 0.001 0.000 0.263 36 E C -1.376 175.123 176.600 -0.169 0.000 0.881 36 E CA -0.513 55.760 56.400 -0.212 0.000 0.757 36 E CB 2.539 32.155 29.700 -0.139 0.000 1.147 36 E HN 0.356 nan 8.360 nan 0.000 0.414 37 I N 2.732 123.215 120.570 -0.145 0.000 2.406 37 I HA 0.224 4.394 4.170 0.001 0.000 0.290 37 I C -0.252 175.808 176.117 -0.094 0.000 0.999 37 I CA -0.554 60.673 61.300 -0.122 0.000 1.124 37 I CB 1.540 39.470 38.000 -0.116 0.000 1.289 37 I HN 0.324 nan 8.210 nan 0.000 0.441 38 Q N 6.420 126.169 119.800 -0.086 0.000 2.348 38 Q HA 0.695 5.036 4.340 0.001 0.000 0.271 38 Q C -1.193 174.761 176.000 -0.078 0.000 1.067 38 Q CA -0.937 54.821 55.803 -0.074 0.000 0.839 38 Q CB 3.223 31.922 28.738 -0.064 0.000 1.354 38 Q HN 0.532 nan 8.270 nan 0.000 0.447 39 M N 2.602 122.160 119.600 -0.070 0.000 2.383 39 M HA 0.518 4.998 4.480 0.001 0.000 0.325 39 M C -1.107 175.169 176.300 -0.039 0.000 1.092 39 M CA -0.570 54.691 55.300 -0.066 0.000 0.961 39 M CB 1.501 34.054 32.600 -0.078 0.000 1.672 39 M HN 0.360 nan 8.290 nan 0.000 0.438 40 L N 2.672 123.875 121.223 -0.034 0.000 2.362 40 L HA 0.580 4.920 4.340 0.001 0.000 0.275 40 L C -0.374 176.497 176.870 0.002 0.000 0.998 40 L CA -0.728 54.094 54.840 -0.030 0.000 0.820 40 L CB 2.043 44.053 42.059 -0.081 0.000 1.270 40 L HN 0.649 nan 8.230 nan 0.000 0.415 41 K N 3.929 124.324 120.400 -0.008 0.000 2.389 41 K HA 0.265 4.585 4.320 0.001 0.000 0.261 41 K C -0.404 176.130 176.600 -0.109 0.000 1.014 41 K CA -0.406 55.817 56.287 -0.108 0.000 0.920 41 K CB 0.503 33.016 32.500 0.022 0.000 1.149 41 K HN 0.653 nan 8.250 nan 0.000 0.444 42 N N 3.282 121.896 118.700 -0.145 0.000 2.740 42 N HA -0.199 4.542 4.740 0.001 0.000 0.248 42 N C 0.478 175.993 175.510 0.007 0.000 1.062 42 N CA 1.357 54.379 53.050 -0.047 0.000 0.704 42 N CB -1.286 37.171 38.487 -0.050 0.000 0.968 42 N HN 1.104 nan 8.380 nan 0.000 0.547 43 G N -0.843 107.971 108.800 0.024 0.000 2.184 43 G HA2 -0.371 3.590 3.960 0.001 0.000 0.264 43 G HA3 -0.371 3.590 3.960 0.001 0.000 0.264 43 G C -0.002 174.899 174.900 0.002 0.000 0.975 43 G CA 1.021 46.137 45.100 0.027 0.000 0.642 43 G HN 0.693 nan 8.290 nan 0.000 0.536 44 K N 0.908 121.304 120.400 -0.006 0.000 2.164 44 K HA 0.510 4.831 4.320 0.001 0.000 0.258 44 K C 0.704 177.298 176.600 -0.009 0.000 0.951 44 K CA -0.780 55.504 56.287 -0.005 0.000 0.844 44 K CB 0.730 33.230 32.500 -0.001 0.000 1.099 44 K HN 0.269 nan 8.250 nan 0.000 0.435 45 K N 5.157 125.550 120.400 -0.012 0.000 2.412 45 K HA 0.097 4.418 4.320 0.001 0.000 0.281 45 K C -0.522 176.074 176.600 -0.007 0.000 1.027 45 K CA -0.174 56.104 56.287 -0.016 0.000 0.989 45 K CB 0.371 32.859 32.500 -0.021 0.000 0.935 45 K HN 0.496 nan 8.250 nan 0.000 0.475 46 I N 6.911 127.478 120.570 -0.005 0.000 2.379 46 I HA 0.040 4.210 4.170 0.001 0.000 0.290 46 I C -1.110 174.999 176.117 -0.013 0.000 1.063 46 I CA -2.055 59.248 61.300 0.004 0.000 1.351 46 I CB 1.053 39.062 38.000 0.016 0.000 1.410 46 I HN 0.718 nan 8.210 nan 0.000 0.505 47 P HA -0.176 nan 4.420 nan 0.000 0.210 47 P C 0.296 177.579 177.300 -0.028 0.000 1.185 47 P CA 1.459 64.550 63.100 -0.016 0.000 0.924 47 P CB 0.132 31.826 31.700 -0.009 0.000 0.786 48 K N 0.314 120.696 120.400 -0.029 0.000 2.997 48 K HA 0.301 4.621 4.320 0.001 0.000 0.249 48 K C -0.339 176.218 176.600 -0.072 0.000 1.284 48 K CA -0.442 55.820 56.287 -0.041 0.000 1.245 48 K CB 0.096 32.579 32.500 -0.029 0.000 1.670 48 K HN -0.054 nan 8.250 nan 0.000 0.385 49 V N 1.841 121.703 119.914 -0.088 0.000 2.715 49 V HA -0.013 4.108 4.120 0.001 0.000 0.299 49 V C 0.727 176.708 176.094 -0.188 0.000 1.054 49 V CA 0.007 62.223 62.300 -0.139 0.000 1.077 49 V CB 0.808 32.559 31.823 -0.121 0.000 0.972 49 V HN 0.445 nan 8.190 nan 0.000 0.484 50 E N 4.601 124.594 120.200 -0.345 0.000 2.248 50 E HA 0.580 4.931 4.350 0.001 0.000 0.272 50 E C -0.894 175.507 176.600 -0.332 0.000 1.008 50 E CA -0.597 55.572 56.400 -0.385 0.000 0.856 50 E CB 1.844 31.171 29.700 -0.621 0.000 1.120 50 E HN 0.487 nan 8.360 nan 0.000 0.397 51 M N 1.351 120.864 119.600 -0.145 0.000 2.327 51 M HA 0.205 4.685 4.480 0.001 0.000 0.298 51 M C -0.048 176.275 176.300 0.039 0.000 1.065 51 M CA -0.883 54.395 55.300 -0.037 0.000 0.916 51 M CB 2.044 34.628 32.600 -0.027 0.000 1.630 51 M HN 0.533 nan 8.290 nan 0.000 0.442 52 S N 1.158 116.920 115.700 0.104 0.000 2.569 52 S HA 0.144 4.614 4.470 0.001 0.000 0.274 52 S C -0.207 174.432 174.600 0.064 0.000 1.353 52 S CA -0.347 57.918 58.200 0.108 0.000 1.023 52 S CB 0.481 63.773 63.200 0.154 0.000 0.876 52 S HN 0.613 nan 8.310 nan 0.000 0.540 53 D N 1.121 121.550 120.400 0.048 0.000 2.362 53 D HA 0.062 4.703 4.640 0.001 0.000 0.242 53 D C 0.381 176.686 176.300 0.009 0.000 1.132 53 D CA -0.077 53.941 54.000 0.030 0.000 0.907 53 D CB 0.371 41.188 40.800 0.028 0.000 1.195 53 D HN 0.699 nan 8.370 nan 0.000 0.429 54 M N 1.556 121.175 119.600 0.031 0.000 2.409 54 M HA -0.090 4.390 4.480 0.001 0.000 0.376 54 M C -0.731 175.585 176.300 0.026 0.000 1.631 54 M CA 1.020 56.356 55.300 0.059 0.000 0.987 54 M CB -0.217 32.446 32.600 0.106 0.000 2.090 54 M HN 0.185 nan 8.290 nan 0.000 0.474 55 S N 5.170 120.801 115.700 -0.115 0.000 2.595 55 S HA 0.853 5.323 4.470 0.001 0.000 0.281 55 S C -1.107 173.310 174.600 -0.306 0.000 1.117 55 S CA -0.763 57.255 58.200 -0.303 0.000 0.873 55 S CB 1.791 64.610 63.200 -0.636 0.000 1.108 55 S HN 0.668 nan 8.310 nan 0.000 0.477 56 F N -0.969 118.799 119.950 -0.302 0.000 2.613 56 F HA 0.894 5.421 4.527 0.001 0.000 0.314 56 F C -0.372 175.413 175.800 -0.025 0.000 1.075 56 F CA -0.788 57.011 58.000 -0.335 0.000 0.945 56 F CB 0.860 39.376 39.000 -0.806 0.000 1.310 56 F HN 0.429 nan 8.300 nan 0.000 0.467 57 S N 1.018 116.838 115.700 0.200 0.000 2.745 57 S HA 0.303 4.773 4.470 0.001 0.000 0.292 57 S C 0.946 175.516 174.600 -0.050 0.000 1.133 57 S CA -0.854 57.374 58.200 0.047 0.000 0.998 57 S CB 1.586 64.790 63.200 0.005 0.000 1.087 57 S HN 0.839 nan 8.310 nan 0.000 0.551 58 K N 0.944 121.247 120.400 -0.162 0.000 2.160 58 K HA -0.196 4.124 4.320 0.001 0.000 0.206 58 K C 0.836 177.186 176.600 -0.417 0.000 1.047 58 K CA 1.900 58.016 56.287 -0.284 0.000 0.930 58 K CB -0.263 32.113 32.500 -0.207 0.000 0.720 58 K HN 0.677 nan 8.250 nan 0.000 0.450 59 D N -2.075 118.177 120.400 -0.247 0.000 2.319 59 D HA -0.120 4.520 4.640 0.001 0.000 0.230 59 D C -0.093 176.165 176.300 -0.070 0.000 1.094 59 D CA 0.129 54.010 54.000 -0.198 0.000 0.856 59 D CB -0.478 40.290 40.800 -0.053 0.000 0.915 59 D HN 0.499 nan 8.370 nan 0.000 0.517 60 W N -0.223 121.075 121.300 -0.004 0.000 1.128 60 W HA -0.287 4.373 4.660 0.001 0.000 0.234 60 W C 0.470 176.768 176.519 -0.369 0.000 0.970 60 W CA 0.459 57.688 57.345 -0.193 0.000 0.378 60 W CB -2.195 27.134 29.460 -0.219 0.000 1.973 60 W HN 0.193 nan 8.180 nan 0.000 1.173 61 S N 0.949 116.636 115.700 -0.021 0.000 2.580 61 S HA 0.601 5.071 4.470 0.001 0.000 0.274 61 S C -0.276 174.149 174.600 -0.291 0.000 1.329 61 S CA -0.542 57.611 58.200 -0.079 0.000 1.036 61 S CB 0.866 64.075 63.200 0.015 0.000 0.919 61 S HN 0.067 nan 8.310 nan 0.000 0.515 62 F N 1.707 121.447 119.950 -0.349 0.000 2.378 62 F HA 0.604 5.132 4.527 0.001 0.000 0.325 62 F C 0.216 175.566 175.800 -0.751 0.000 1.097 62 F CA -0.478 57.176 58.000 -0.576 0.000 1.079 62 F CB 0.975 39.495 39.000 -0.800 0.000 1.240 62 F HN 0.783 nan 8.300 nan 0.000 0.519 63 Y N -0.054 120.098 120.300 -0.247 0.000 2.597 63 Y HA 0.829 5.379 4.550 0.001 0.000 0.340 63 Y C -1.765 174.246 175.900 0.185 0.000 1.097 63 Y CA -1.867 56.200 58.100 -0.055 0.000 1.037 63 Y CB 1.338 39.736 38.460 -0.102 0.000 1.305 63 Y HN 0.543 nan 8.280 nan 0.000 0.463 64 I N 2.273 123.088 120.570 0.407 0.000 2.775 64 I HA 0.467 4.637 4.170 0.001 0.000 0.295 64 I C -2.080 174.255 176.117 0.363 0.000 1.287 64 I CA -0.934 60.551 61.300 0.309 0.000 1.029 64 I CB 2.418 40.589 38.000 0.285 0.000 1.282 64 I HN 0.783 nan 8.210 nan 0.000 0.426 65 L N 7.154 128.583 121.223 0.344 0.000 2.319 65 L HA 0.897 5.237 4.340 0.001 0.000 0.281 65 L C -0.698 176.301 176.870 0.214 0.000 1.005 65 L CA 0.002 55.057 54.840 0.359 0.000 0.828 65 L CB 1.318 43.599 42.059 0.370 0.000 1.227 65 L HN 0.600 nan 8.230 nan 0.000 0.415 66 A N 3.808 126.706 122.820 0.131 0.000 2.312 66 A HA 0.805 5.125 4.320 0.001 0.000 0.326 66 A C -1.133 176.461 177.584 0.017 0.000 1.172 66 A CA -0.216 51.834 52.037 0.020 0.000 0.821 66 A CB 0.393 19.372 19.000 -0.035 0.000 1.166 66 A HN 1.024 nan 8.150 nan 0.000 0.493 67 H N -1.523 117.499 119.070 -0.081 0.000 3.016 67 H HA 0.863 5.420 4.556 0.001 0.000 0.362 67 H C -0.748 174.512 175.328 -0.113 0.000 1.233 67 H CA -0.271 55.696 56.048 -0.135 0.000 1.124 67 H CB 1.678 31.362 29.762 -0.130 0.000 1.850 67 H HN 0.616 nan 8.280 nan 0.000 0.549 68 T N 0.652 115.183 114.554 -0.037 0.000 2.853 68 T HA 0.198 4.549 4.350 0.001 0.000 0.311 68 T C -1.347 173.358 174.700 0.008 0.000 1.307 68 T CA -0.993 61.088 62.100 -0.032 0.000 1.019 68 T CB 1.252 70.074 68.868 -0.076 0.000 1.264 68 T HN 0.707 nan 8.240 nan 0.000 0.497 69 E N 2.670 122.897 120.200 0.045 0.000 2.465 69 E HA 0.335 4.686 4.350 0.001 0.000 0.260 69 E C -0.507 176.157 176.600 0.107 0.000 0.980 69 E CA 0.242 56.683 56.400 0.068 0.000 0.927 69 E CB 0.074 29.802 29.700 0.046 0.000 0.934 69 E HN 0.476 nan 8.360 nan 0.000 0.459 70 F N -1.129 118.685 119.950 -0.226 0.000 2.645 70 F HA 0.538 5.065 4.527 0.001 0.000 0.310 70 F C -1.079 174.548 175.800 -0.289 0.000 1.102 70 F CA -1.456 56.339 58.000 -0.341 0.000 0.952 70 F CB 1.420 39.959 39.000 -0.770 0.000 1.326 70 F HN 0.005 nan 8.300 nan 0.000 0.456 71 T N 4.367 118.593 114.554 -0.546 0.000 2.864 71 T HA 0.444 4.795 4.350 0.001 0.000 0.310 71 T C -2.876 171.509 174.700 -0.525 0.000 1.040 71 T CA -1.197 60.587 62.100 -0.527 0.000 0.977 71 T CB 1.274 70.031 68.868 -0.185 0.000 0.976 71 T HN 0.430 nan 8.240 nan 0.000 0.459 72 P HA 0.225 nan 4.420 nan 0.000 0.268 72 P C -0.108 177.228 177.300 0.060 0.000 1.205 72 P CA -0.047 62.923 63.100 -0.218 0.000 0.771 72 P CB 0.620 32.261 31.700 -0.097 0.000 0.858 73 T N -2.041 112.652 114.554 0.231 0.000 2.804 73 T HA 0.286 4.637 4.350 0.001 0.000 0.290 73 T C 0.978 175.786 174.700 0.180 0.000 1.099 73 T CA -0.620 61.577 62.100 0.161 0.000 1.011 73 T CB 1.453 70.401 68.868 0.132 0.000 1.291 73 T HN 0.299 nan 8.240 nan 0.000 0.523 74 E N -0.147 120.122 120.200 0.115 0.000 2.153 74 E HA -0.099 4.252 4.350 0.001 0.000 0.194 74 E C 1.740 178.395 176.600 0.092 0.000 0.988 74 E CA 1.862 58.317 56.400 0.091 0.000 0.811 74 E CB 0.012 29.747 29.700 0.058 0.000 0.746 74 E HN 0.826 nan 8.360 nan 0.000 0.466 75 T N -2.587 112.024 114.554 0.095 0.000 2.964 75 T HA 0.068 4.418 4.350 0.001 0.000 0.249 75 T C 0.475 175.218 174.700 0.073 0.000 1.000 75 T CA -0.466 61.675 62.100 0.068 0.000 0.992 75 T CB 0.141 69.035 68.868 0.043 0.000 1.087 75 T HN -0.152 nan 8.240 nan 0.000 0.489 76 D N 3.619 124.082 120.400 0.106 0.000 2.414 76 D HA 0.285 4.926 4.640 0.001 0.000 0.242 76 D C 0.377 176.701 176.300 0.040 0.000 1.129 76 D CA 0.560 54.582 54.000 0.037 0.000 0.885 76 D CB 1.490 42.322 40.800 0.053 0.000 1.198 76 D HN 0.559 nan 8.370 nan 0.000 0.437 77 T N -0.630 113.844 114.554 -0.134 0.000 2.888 77 T HA 0.610 4.961 4.350 0.001 0.000 0.284 77 T C -0.855 173.630 174.700 -0.359 0.000 1.017 77 T CA -0.718 61.384 62.100 0.004 0.000 1.022 77 T CB 0.871 69.829 68.868 0.149 0.000 1.013 77 T HN 0.243 nan 8.240 nan 0.000 0.465 78 Y N 0.339 120.872 120.300 0.388 0.000 2.442 78 Y HA 0.718 5.268 4.550 0.001 0.000 0.344 78 Y C 0.174 176.152 175.900 0.130 0.000 0.976 78 Y CA -0.931 57.289 58.100 0.200 0.000 1.040 78 Y CB 2.419 40.927 38.460 0.081 0.000 1.228 78 Y HN 1.190 nan 8.280 nan 0.000 0.451 79 A N 1.088 123.918 122.820 0.017 0.000 2.566 79 A HA 0.740 5.060 4.320 0.001 0.000 0.292 79 A C -1.750 175.748 177.584 -0.145 0.000 1.112 79 A CA -0.751 51.152 52.037 -0.223 0.000 0.707 79 A CB 1.354 19.882 19.000 -0.786 0.000 1.302 79 A HN 0.832 nan 8.150 nan 0.000 0.409 80 c N 1.035 119.549 118.600 -0.142 0.000 2.379 80 c HA 0.826 5.396 4.570 0.001 0.000 0.323 80 c C -0.035 173.985 174.090 -0.116 0.000 1.262 80 c CA -0.474 55.792 56.329 -0.105 0.000 1.581 80 c CB 0.349 42.822 42.510 -0.060 0.000 2.221 80 c HN 0.857 nan 8.230 nan 0.000 0.497 81 R N 4.854 125.292 120.500 -0.104 0.000 2.439 81 R HA 0.728 5.068 4.340 0.001 0.000 0.310 81 R C -1.885 174.364 176.300 -0.085 0.000 0.955 81 R CA -0.326 55.719 56.100 -0.092 0.000 0.853 81 R CB 1.442 31.690 30.300 -0.087 0.000 1.171 81 R HN 0.621 nan 8.270 nan 0.000 0.449 82 V N 5.047 124.912 119.914 -0.081 0.000 2.409 82 V HA 0.334 4.454 4.120 0.001 0.000 0.291 82 V C -0.375 175.675 176.094 -0.073 0.000 1.020 82 V CA -0.772 61.467 62.300 -0.103 0.000 0.848 82 V CB 1.638 33.385 31.823 -0.125 0.000 0.990 82 V HN 0.676 nan 8.190 nan 0.000 0.430 83 K N 4.691 125.046 120.400 -0.075 0.000 2.235 83 K HA 0.554 4.874 4.320 0.001 0.000 0.266 83 K C -0.927 175.670 176.600 -0.005 0.000 0.980 83 K CA -0.488 55.778 56.287 -0.035 0.000 0.849 83 K CB 0.837 33.315 32.500 -0.037 0.000 1.098 83 K HN 0.925 nan 8.250 nan 0.000 0.445 84 H N 2.551 121.563 119.070 -0.095 0.000 3.037 84 H HA 0.118 4.674 4.556 0.001 0.000 0.355 84 H C -0.484 174.831 175.328 -0.021 0.000 1.263 84 H CA -0.518 55.475 56.048 -0.090 0.000 1.129 84 H CB 2.138 31.810 29.762 -0.151 0.000 1.861 84 H HN 0.728 nan 8.280 nan 0.000 0.546 85 D N 1.008 121.079 120.400 -0.549 0.000 2.264 85 D HA -0.121 4.520 4.640 0.001 0.000 0.208 85 D C 1.802 178.041 176.300 -0.101 0.000 0.966 85 D CA 1.437 55.272 54.000 -0.275 0.000 0.864 85 D CB 0.146 40.765 40.800 -0.302 0.000 0.933 85 D HN 0.527 nan 8.370 nan 0.000 0.499 86 S N -0.610 115.106 115.700 0.026 0.000 2.481 86 S HA -0.032 4.438 4.470 0.001 0.000 0.231 86 S C 1.028 175.695 174.600 0.110 0.000 0.996 86 S CA 0.257 58.551 58.200 0.156 0.000 0.942 86 S CB -0.010 63.383 63.200 0.321 0.000 0.768 86 S HN 0.096 nan 8.310 nan 0.000 0.520 87 M N 0.621 120.276 119.600 0.090 0.000 2.383 87 M HA 0.563 5.044 4.480 0.001 0.000 0.325 87 M C 1.096 177.416 176.300 0.032 0.000 1.092 87 M CA -0.337 55.000 55.300 0.062 0.000 0.961 87 M CB 2.015 34.654 32.600 0.065 0.000 1.672 87 M HN 0.164 nan 8.290 nan 0.000 0.438 88 A N 2.736 125.572 122.820 0.027 0.000 1.930 88 A HA -0.011 4.309 4.320 0.001 0.000 0.217 88 A C 0.579 178.170 177.584 0.012 0.000 1.175 88 A CA 1.353 53.400 52.037 0.016 0.000 0.627 88 A CB 0.028 19.038 19.000 0.017 0.000 0.815 88 A HN 0.839 nan 8.150 nan 0.000 0.443 89 E N -0.865 119.344 120.200 0.015 0.000 2.312 89 E HA 0.436 4.787 4.350 0.001 0.000 0.267 89 E C -2.828 173.777 176.600 0.008 0.000 0.894 89 E CA -2.570 53.836 56.400 0.010 0.000 0.773 89 E CB 1.129 30.836 29.700 0.012 0.000 1.241 89 E HN 0.008 nan 8.360 nan 0.000 0.432 90 P HA -0.037 nan 4.420 nan 0.000 0.265 90 P C -0.996 176.301 177.300 -0.006 0.000 1.187 90 P CA 0.188 63.283 63.100 -0.009 0.000 0.766 90 P CB 0.412 32.101 31.700 -0.019 0.000 0.820 91 K N 1.667 122.060 120.400 -0.013 0.000 2.240 91 K HA 0.368 4.688 4.320 0.001 0.000 0.271 91 K C -0.795 175.788 176.600 -0.028 0.000 1.018 91 K CA -0.273 56.010 56.287 -0.008 0.000 0.874 91 K CB 0.453 32.952 32.500 -0.001 0.000 1.098 91 K HN 0.319 nan 8.250 nan 0.000 0.458 92 T N 3.472 118.011 114.554 -0.025 0.000 2.758 92 T HA 0.327 4.678 4.350 0.001 0.000 0.285 92 T C -0.947 173.714 174.700 -0.066 0.000 0.981 92 T CA -0.618 61.433 62.100 -0.083 0.000 0.965 92 T CB 1.080 69.882 68.868 -0.110 0.000 0.927 92 T HN 0.269 nan 8.240 nan 0.000 0.448 93 V N 4.577 124.435 119.914 -0.094 0.000 2.378 93 V HA 0.350 4.471 4.120 0.001 0.000 0.288 93 V C -0.749 175.314 176.094 -0.051 0.000 1.016 93 V CA -1.094 61.204 62.300 -0.002 0.000 0.840 93 V CB 0.687 32.540 31.823 0.050 0.000 0.994 93 V HN 0.798 nan 8.190 nan 0.000 0.431 94 Y N 2.636 122.993 120.300 0.096 0.000 2.411 94 Y HA 0.179 4.730 4.550 0.001 0.000 0.333 94 Y C 0.293 176.314 175.900 0.203 0.000 1.186 94 Y CA 0.189 58.372 58.100 0.137 0.000 1.381 94 Y CB 0.648 39.164 38.460 0.094 0.000 1.273 94 Y HN 0.777 nan 8.280 nan 0.000 0.546 95 W N 5.352 126.780 121.300 0.213 0.000 2.210 95 W HA 0.171 4.832 4.660 0.001 0.000 0.330 95 W C -0.736 175.906 176.519 0.206 0.000 1.334 95 W CA -0.580 56.869 57.345 0.173 0.000 1.227 95 W CB 0.395 29.951 29.460 0.159 0.000 1.178 95 W HN 0.429 nan 8.180 nan 0.000 0.560 96 D N 5.381 125.506 120.400 -0.458 0.000 2.505 96 D HA 0.208 4.849 4.640 0.001 0.000 0.250 96 D C 1.117 176.903 176.300 -0.857 0.000 1.164 96 D CA -0.502 53.155 54.000 -0.571 0.000 0.870 96 D CB 1.026 41.710 40.800 -0.194 0.000 1.160 96 D HN 0.601 nan 8.370 nan 0.000 0.549 97 R N 1.802 121.605 120.500 -1.162 0.000 2.198 97 R HA -0.178 4.162 4.340 0.001 0.000 0.258 97 R C 0.416 176.584 176.300 -0.220 0.000 1.173 97 R CA 1.717 57.414 56.100 -0.670 0.000 0.991 97 R CB 0.180 30.232 30.300 -0.413 0.000 0.879 97 R HN 0.467 nan 8.270 nan 0.000 0.460 98 D N -1.055 119.229 120.400 -0.194 0.000 2.340 98 D HA 0.076 4.716 4.640 0.001 0.000 0.220 98 D C 0.598 176.878 176.300 -0.034 0.000 1.039 98 D CA 0.807 54.760 54.000 -0.079 0.000 0.866 98 D CB 0.365 41.121 40.800 -0.072 0.000 0.913 98 D HN 0.226 nan 8.370 nan 0.000 0.523 99 M N 0.000 119.584 119.600 -0.027 0.000 2.572 99 M HA 0.000 4.480 4.480 0.001 0.000 0.227 99 M CA 0.000 55.315 55.300 0.024 0.000 0.988 99 M CB 0.000 32.609 32.600 0.015 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411