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 2ve6_1_B DATA FIRST_RESID 1 DATA SEQUENCE MQKTPQIQVY SRHPPENGKP NILNcYVTQF HPPHIEIQML KNGKKIPKVE DATA SEQUENCE MSDMSFSKDW SFYILAHTEF TPTETDTYAc RVKHASMAEP 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.403 176.300 0.171 0.000 1.140 1 M CA 0.000 55.337 55.300 0.062 0.000 0.988 1 M CB 0.000 32.566 32.600 -0.056 0.000 1.302 2 Q N 1.744 121.645 119.800 0.168 0.000 2.406 2 Q HA 0.369 4.707 4.340 -0.004 0.000 0.244 2 Q C -1.708 174.428 176.000 0.226 0.000 0.884 2 Q CA -0.464 55.484 55.803 0.241 0.000 0.813 2 Q CB 2.738 31.577 28.738 0.170 0.000 1.368 2 Q HN 0.414 nan 8.270 nan 0.000 0.439 3 K N 1.822 122.397 120.400 0.292 0.000 2.213 3 K HA 0.326 4.644 4.320 -0.004 0.000 0.270 3 K C -0.081 176.642 176.600 0.206 0.000 1.002 3 K CA -0.407 56.008 56.287 0.213 0.000 0.868 3 K CB 1.269 33.883 32.500 0.191 0.000 1.093 3 K HN 0.532 nan 8.250 nan 0.000 0.454 4 T N 1.209 115.848 114.554 0.142 0.000 2.901 4 T HA 0.220 4.567 4.350 -0.004 0.000 0.301 4 T C -2.334 172.404 174.700 0.063 0.000 1.012 4 T CA -1.694 60.467 62.100 0.102 0.000 1.135 4 T CB 0.519 69.439 68.868 0.086 0.000 0.936 4 T HN 0.220 nan 8.240 nan 0.000 0.539 5 P HA 0.213 nan 4.420 nan 0.000 0.275 5 P C -0.463 176.869 177.300 0.054 0.000 1.227 5 P CA -0.452 62.678 63.100 0.050 0.000 0.781 5 P CB 0.484 32.099 31.700 -0.142 0.000 0.906 6 Q N 2.072 121.919 119.800 0.078 0.000 2.290 6 Q HA 0.476 4.813 4.340 -0.004 0.000 0.259 6 Q C -0.413 175.613 176.000 0.043 0.000 0.941 6 Q CA -0.432 55.400 55.803 0.048 0.000 0.912 6 Q CB 1.335 30.094 28.738 0.035 0.000 1.244 6 Q HN 0.450 nan 8.270 nan 0.000 0.441 7 I N 2.568 123.170 120.570 0.054 0.000 2.389 7 I HA 0.261 4.429 4.170 -0.004 0.000 0.288 7 I C -0.242 175.951 176.117 0.127 0.000 0.999 7 I CA -0.558 60.785 61.300 0.072 0.000 1.129 7 I CB 1.544 39.571 38.000 0.044 0.000 1.288 7 I HN 0.344 nan 8.210 nan 0.000 0.444 8 Q N 5.507 125.434 119.800 0.212 0.000 2.333 8 Q HA 0.606 4.944 4.340 -0.004 0.000 0.267 8 Q C -1.233 175.002 176.000 0.391 0.000 1.012 8 Q CA -0.799 55.195 55.803 0.318 0.000 0.824 8 Q CB 3.433 32.404 28.738 0.390 0.000 1.290 8 Q HN 0.413 nan 8.270 nan 0.000 0.449 9 V N 4.053 124.184 119.914 0.361 0.000 2.444 9 V HA 0.549 4.666 4.120 -0.004 0.000 0.294 9 V C -1.150 175.209 176.094 0.442 0.000 1.022 9 V CA -0.758 61.695 62.300 0.256 0.000 0.850 9 V CB 0.394 32.333 31.823 0.193 0.000 0.992 9 V HN 0.722 nan 8.190 nan 0.000 0.426 10 Y N 1.748 122.128 120.300 0.133 0.000 2.592 10 Y HA 0.760 5.311 4.550 0.003 0.000 0.334 10 Y C -0.180 175.699 175.900 -0.036 0.000 1.136 10 Y CA -1.284 56.929 58.100 0.188 0.000 1.042 10 Y CB 1.024 39.575 38.460 0.151 0.000 1.325 10 Y HN 0.555 nan 8.280 nan 0.000 0.457 11 S N 1.768 117.563 115.700 0.159 0.000 2.610 11 S HA 0.375 4.843 4.470 -0.004 0.000 0.273 11 S C 0.923 175.595 174.600 0.120 0.000 1.274 11 S CA -0.379 57.842 58.200 0.034 0.000 1.023 11 S CB 1.945 65.287 63.200 0.236 0.000 0.962 11 S HN 1.040 nan 8.310 nan 0.000 0.523 12 R N 1.009 121.509 120.500 -0.000 0.000 2.062 12 R HA -0.046 4.291 4.340 -0.004 0.000 0.231 12 R C 0.297 176.452 176.300 -0.242 0.000 1.136 12 R CA 1.140 57.148 56.100 -0.153 0.000 0.948 12 R CB -0.249 29.867 30.300 -0.307 0.000 0.845 12 R HN 0.810 nan 8.270 nan 0.000 0.430 13 H N -0.130 118.991 119.070 0.085 0.000 2.595 13 H HA 0.317 4.871 4.556 -0.003 0.000 0.346 13 H C -2.249 173.143 175.328 0.106 0.000 1.181 13 H CA -2.640 53.451 56.048 0.071 0.000 1.242 13 H CB 0.933 30.715 29.762 0.034 0.000 1.652 13 H HN 0.082 nan 8.280 nan 0.000 0.548 14 P HA -0.021 nan 4.420 nan 0.000 0.261 14 P C -2.332 175.080 177.300 0.185 0.000 1.173 14 P CA -0.568 62.638 63.100 0.178 0.000 0.760 14 P CB -0.218 31.557 31.700 0.124 0.000 0.783 15 P HA 0.273 nan 4.420 nan 0.000 0.280 15 P C -0.659 176.736 177.300 0.158 0.000 1.244 15 P CA 0.063 63.318 63.100 0.258 0.000 0.784 15 P CB 1.124 33.129 31.700 0.508 0.000 0.913 16 E N 1.570 121.825 120.200 0.091 0.000 2.331 16 E HA 0.278 4.625 4.350 -0.004 0.000 0.275 16 E C -0.679 175.938 176.600 0.029 0.000 0.895 16 E CA -0.876 55.557 56.400 0.055 0.000 0.753 16 E CB 1.325 31.039 29.700 0.024 0.000 1.216 16 E HN 0.355 nan 8.360 nan 0.000 0.434 17 N N 0.929 119.655 118.700 0.043 0.000 2.475 17 N HA 0.195 4.933 4.740 -0.004 0.000 0.267 17 N C 0.790 176.302 175.510 0.003 0.000 1.169 17 N CA 1.073 54.145 53.050 0.038 0.000 0.947 17 N CB 1.220 39.739 38.487 0.054 0.000 1.061 17 N HN 0.866 nan 8.380 nan 0.000 0.466 18 G N 0.953 109.744 108.800 -0.015 0.000 2.179 18 G HA2 -0.301 3.657 3.960 -0.004 0.000 0.260 18 G HA3 -0.301 3.657 3.960 -0.004 0.000 0.260 18 G C 0.235 175.101 174.900 -0.057 0.000 0.977 18 G CA 0.356 45.440 45.100 -0.028 0.000 0.641 18 G HN 0.550 nan 8.290 nan 0.000 0.533 19 K N 1.471 121.820 120.400 -0.085 0.000 2.316 19 K HA 0.600 4.918 4.320 -0.004 0.000 0.267 19 K C -2.347 174.151 176.600 -0.169 0.000 1.025 19 K CA -2.375 53.852 56.287 -0.101 0.000 0.896 19 K CB 1.380 33.834 32.500 -0.076 0.000 1.124 19 K HN 0.002 nan 8.250 nan 0.000 0.451 20 P HA 0.006 nan 4.420 nan 0.000 0.264 20 P C -0.807 176.388 177.300 -0.175 0.000 1.183 20 P CA 0.097 63.094 63.100 -0.171 0.000 0.763 20 P CB 0.564 32.206 31.700 -0.097 0.000 0.807 21 N N 1.969 120.535 118.700 -0.222 0.000 3.344 21 N HA 0.509 5.247 4.740 -0.004 0.000 0.296 21 N C -1.669 173.905 175.510 0.107 0.000 1.571 21 N CA -0.530 52.473 53.050 -0.080 0.000 0.844 21 N CB 1.247 39.591 38.487 -0.239 0.000 1.718 21 N HN 0.123 nan 8.380 nan 0.000 0.589 22 I N 1.686 122.408 120.570 0.254 0.000 2.533 22 I HA 0.329 4.497 4.170 -0.004 0.000 0.290 22 I C -0.928 175.208 176.117 0.032 0.000 1.056 22 I CA -0.829 60.594 61.300 0.205 0.000 1.057 22 I CB 2.350 40.396 38.000 0.077 0.000 1.240 22 I HN 0.336 nan 8.210 nan 0.000 0.423 23 L N 7.511 128.509 121.223 -0.375 0.000 2.264 23 L HA 0.465 4.802 4.340 -0.004 0.000 0.289 23 L C -0.402 176.155 176.870 -0.523 0.000 1.044 23 L CA 0.012 54.325 54.840 -0.878 0.000 0.807 23 L CB 0.527 41.608 42.059 -1.631 0.000 1.192 23 L HN 0.465 nan 8.230 nan 0.000 0.425 24 N N 3.408 121.747 118.700 -0.602 0.000 2.487 24 N HA 0.361 5.099 4.740 -0.004 0.000 0.292 24 N C -1.187 174.028 175.510 -0.492 0.000 1.108 24 N CA -0.322 52.384 53.050 -0.574 0.000 0.956 24 N CB 1.739 39.635 38.487 -0.984 0.000 1.176 24 N HN 0.606 nan 8.380 nan 0.000 0.484 25 c N 3.364 121.836 118.600 -0.213 0.000 2.407 25 c HA 0.363 4.931 4.570 -0.004 0.000 0.328 25 c C -1.097 173.074 174.090 0.135 0.000 1.137 25 c CA -0.744 55.554 56.329 -0.052 0.000 1.390 25 c CB -1.425 41.055 42.510 -0.049 0.000 1.989 25 c HN 0.653 nan 8.230 nan 0.000 0.432 26 Y N 6.286 126.643 120.300 0.095 0.000 2.504 26 Y HA 0.596 5.140 4.550 -0.009 0.000 0.339 26 Y C -0.329 175.689 175.900 0.198 0.000 0.974 26 Y CA -0.530 57.687 58.100 0.195 0.000 1.232 26 Y CB 0.805 39.465 38.460 0.332 0.000 1.108 26 Y HN 0.537 nan 8.280 nan 0.000 0.509 27 V N 6.122 126.060 119.914 0.040 0.000 2.439 27 V HA 0.616 4.733 4.120 -0.004 0.000 0.282 27 V C 0.164 176.311 176.094 0.089 0.000 1.039 27 V CA -0.170 62.166 62.300 0.060 0.000 0.913 27 V CB 1.107 32.980 31.823 0.082 0.000 0.983 27 V HN 0.839 nan 8.190 nan 0.000 0.460 28 T N 0.741 115.333 114.554 0.064 0.000 2.812 28 T HA 0.557 4.905 4.350 -0.004 0.000 0.294 28 T C -0.325 174.403 174.700 0.046 0.000 1.159 28 T CA -0.726 61.346 62.100 -0.046 0.000 1.008 28 T CB 1.639 70.324 68.868 -0.306 0.000 1.289 28 T HN 0.541 nan 8.240 nan 0.000 0.514 29 Q N -0.028 119.720 119.800 -0.086 0.000 2.468 29 Q HA -0.148 4.190 4.340 -0.004 0.000 0.289 29 Q C -0.862 175.174 176.000 0.060 0.000 1.299 29 Q CA 0.772 56.560 55.803 -0.024 0.000 0.838 29 Q CB -2.086 26.660 28.738 0.013 0.000 1.195 29 Q HN 0.665 nan 8.270 nan 0.000 0.456 30 F N -2.543 117.452 119.950 0.075 0.000 2.579 30 F HA 0.889 5.413 4.527 -0.005 0.000 0.324 30 F C -0.164 175.807 175.800 0.285 0.000 1.058 30 F CA -1.168 56.841 58.000 0.015 0.000 0.944 30 F CB 1.710 40.511 39.000 -0.331 0.000 1.245 30 F HN 0.039 nan 8.300 nan 0.000 0.477 31 H N 1.559 120.911 119.070 0.470 0.000 3.123 31 H HA 0.346 4.900 4.556 -0.004 0.000 0.346 31 H C -3.374 172.263 175.328 0.515 0.000 1.138 31 H CA -1.651 54.708 56.048 0.519 0.000 1.273 31 H CB 3.075 33.041 29.762 0.339 0.000 1.926 31 H HN 0.545 nan 8.280 nan 0.000 0.524 32 P HA 0.184 nan 4.420 nan 0.000 0.274 32 P C -2.288 175.013 177.300 0.002 0.000 1.256 32 P CA -1.343 61.512 63.100 -0.407 0.000 0.795 32 P CB 0.839 32.374 31.700 -0.275 0.000 1.038 33 P HA -0.058 nan 4.420 nan 0.000 0.237 33 P C 0.402 177.636 177.300 -0.109 0.000 1.178 33 P CA 0.896 63.705 63.100 -0.485 0.000 0.766 33 P CB -0.351 30.536 31.700 -1.356 0.000 0.876 34 H N 0.733 119.721 119.070 -0.138 0.000 2.803 34 H HA 0.481 5.035 4.556 -0.003 0.000 0.330 34 H C -0.404 174.889 175.328 -0.058 0.000 1.057 34 H CA 0.183 56.169 56.048 -0.104 0.000 1.458 34 H CB -0.070 29.617 29.762 -0.126 0.000 1.470 34 H HN -0.050 nan 8.280 nan 0.000 0.560 35 I N 3.444 123.583 120.570 -0.719 0.000 2.908 35 I HA 0.216 4.384 4.170 -0.004 0.000 0.300 35 I C -1.576 174.223 176.117 -0.530 0.000 1.385 35 I CA -0.697 60.273 61.300 -0.551 0.000 1.004 35 I CB 1.898 39.594 38.000 -0.506 0.000 1.309 35 I HN 0.796 nan 8.210 nan 0.000 0.449 36 E N 7.399 127.384 120.200 -0.359 0.000 2.155 36 E HA 0.573 4.920 4.350 -0.004 0.000 0.264 36 E C -1.796 174.704 176.600 -0.166 0.000 0.886 36 E CA -0.534 55.732 56.400 -0.224 0.000 0.752 36 E CB 1.305 30.914 29.700 -0.152 0.000 1.133 36 E HN 0.503 nan 8.360 nan 0.000 0.414 37 I N 4.296 124.783 120.570 -0.138 0.000 2.509 37 I HA 0.300 4.468 4.170 -0.004 0.000 0.293 37 I C -0.601 175.466 176.117 -0.083 0.000 1.020 37 I CA -0.743 60.491 61.300 -0.109 0.000 1.088 37 I CB 1.884 39.824 38.000 -0.100 0.000 1.267 37 I HN 0.565 nan 8.210 nan 0.000 0.430 38 Q N 6.176 125.931 119.800 -0.076 0.000 2.309 38 Q HA 0.663 5.000 4.340 -0.004 0.000 0.273 38 Q C -1.836 174.124 176.000 -0.067 0.000 1.040 38 Q CA -1.005 54.759 55.803 -0.065 0.000 0.834 38 Q CB 2.727 31.431 28.738 -0.055 0.000 1.345 38 Q HN 0.548 nan 8.270 nan 0.000 0.414 39 M N 2.794 122.356 119.600 -0.062 0.000 2.423 39 M HA 0.586 5.063 4.480 -0.004 0.000 0.335 39 M C -0.917 175.364 176.300 -0.030 0.000 1.177 39 M CA -0.697 54.567 55.300 -0.059 0.000 1.038 39 M CB 1.407 33.962 32.600 -0.076 0.000 1.641 39 M HN 0.581 nan 8.290 nan 0.000 0.455 40 L N 1.728 122.943 121.223 -0.013 0.000 2.388 40 L HA 0.604 4.942 4.340 -0.004 0.000 0.264 40 L C -0.603 176.285 176.870 0.029 0.000 0.998 40 L CA -0.721 54.118 54.840 -0.001 0.000 0.817 40 L CB 2.360 44.399 42.059 -0.034 0.000 1.338 40 L HN 0.613 nan 8.230 nan 0.000 0.414 41 K N 2.468 122.855 120.400 -0.021 0.000 2.502 41 K HA 0.327 4.645 4.320 -0.004 0.000 0.254 41 K C -0.592 175.918 176.600 -0.149 0.000 0.947 41 K CA -0.471 55.700 56.287 -0.194 0.000 0.834 41 K CB 0.763 33.207 32.500 -0.092 0.000 1.112 41 K HN 0.651 nan 8.250 nan 0.000 0.427 42 N N 3.143 121.743 118.700 -0.167 0.000 2.727 42 N HA -0.210 4.528 4.740 -0.004 0.000 0.249 42 N C 0.493 176.002 175.510 -0.002 0.000 1.048 42 N CA 1.567 54.582 53.050 -0.059 0.000 0.714 42 N CB -1.338 37.110 38.487 -0.066 0.000 0.959 42 N HN 1.114 nan 8.380 nan 0.000 0.544 43 G N -1.255 107.561 108.800 0.027 0.000 2.162 43 G HA2 -0.373 3.584 3.960 -0.004 0.000 0.260 43 G HA3 -0.373 3.584 3.960 -0.004 0.000 0.260 43 G C 0.029 174.935 174.900 0.010 0.000 0.976 43 G CA 0.956 46.078 45.100 0.037 0.000 0.655 43 G HN 0.663 nan 8.290 nan 0.000 0.533 44 K N 0.387 120.786 120.400 -0.003 0.000 2.221 44 K HA 0.514 4.832 4.320 -0.004 0.000 0.258 44 K C 0.396 176.994 176.600 -0.003 0.000 0.944 44 K CA -0.908 55.378 56.287 -0.003 0.000 0.823 44 K CB 0.847 33.346 32.500 -0.002 0.000 1.113 44 K HN 0.081 nan 8.250 nan 0.000 0.431 45 K N 4.676 125.073 120.400 -0.005 0.000 2.412 45 K HA 0.095 4.413 4.320 -0.004 0.000 0.281 45 K C -0.444 176.156 176.600 0.001 0.000 1.027 45 K CA -0.112 56.170 56.287 -0.008 0.000 0.989 45 K CB 0.358 32.850 32.500 -0.013 0.000 0.935 45 K HN 0.553 nan 8.250 nan 0.000 0.475 46 I N 8.207 128.780 120.570 0.005 0.000 2.416 46 I HA 0.051 4.219 4.170 -0.004 0.000 0.288 46 I C -1.073 175.042 176.117 -0.004 0.000 1.051 46 I CA -1.776 59.533 61.300 0.015 0.000 1.375 46 I CB 1.119 39.138 38.000 0.030 0.000 1.407 46 I HN 0.645 nan 8.210 nan 0.000 0.516 47 P HA -0.156 nan 4.420 nan 0.000 0.213 47 P C -0.033 177.254 177.300 -0.021 0.000 1.170 47 P CA 1.251 64.346 63.100 -0.009 0.000 0.893 47 P CB -0.053 31.646 31.700 -0.002 0.000 0.784 48 K N 1.222 121.610 120.400 -0.020 0.000 2.219 48 K HA 0.344 4.662 4.320 -0.004 0.000 0.280 48 K C -0.931 175.629 176.600 -0.066 0.000 1.104 48 K CA -0.306 55.959 56.287 -0.037 0.000 0.925 48 K CB 0.436 32.921 32.500 -0.025 0.000 1.261 48 K HN -0.106 nan 8.250 nan 0.000 0.445 49 V N 3.533 123.393 119.914 -0.090 0.000 2.407 49 V HA 0.141 4.258 4.120 -0.004 0.000 0.291 49 V C -0.136 175.843 176.094 -0.193 0.000 1.018 49 V CA -0.853 61.361 62.300 -0.143 0.000 0.842 49 V CB 1.497 33.253 31.823 -0.111 0.000 0.996 49 V HN 0.643 nan 8.190 nan 0.000 0.426 50 E N 3.866 123.854 120.200 -0.354 0.000 2.313 50 E HA 0.418 4.766 4.350 -0.004 0.000 0.276 50 E C -0.662 175.746 176.600 -0.320 0.000 1.031 50 E CA -0.426 55.736 56.400 -0.396 0.000 0.857 50 E CB 1.869 31.158 29.700 -0.685 0.000 1.040 50 E HN 0.484 nan 8.360 nan 0.000 0.408 51 M N 1.854 121.384 119.600 -0.118 0.000 2.253 51 M HA 0.124 4.602 4.480 -0.004 0.000 0.314 51 M C -0.327 176.007 176.300 0.057 0.000 1.019 51 M CA -0.402 54.889 55.300 -0.015 0.000 0.932 51 M CB 1.563 34.154 32.600 -0.015 0.000 1.606 51 M HN 0.430 nan 8.290 nan 0.000 0.430 52 S N 2.056 117.831 115.700 0.125 0.000 2.600 52 S HA 0.399 4.867 4.470 -0.004 0.000 0.265 52 S C -0.386 174.269 174.600 0.090 0.000 1.325 52 S CA -0.733 57.544 58.200 0.129 0.000 1.002 52 S CB 0.372 63.673 63.200 0.168 0.000 0.921 52 S HN 0.655 nan 8.310 nan 0.000 0.554 53 D N 0.936 121.379 120.400 0.072 0.000 2.362 53 D HA 0.180 4.818 4.640 -0.004 0.000 0.242 53 D C -0.010 176.315 176.300 0.042 0.000 1.132 53 D CA 0.075 54.105 54.000 0.051 0.000 0.907 53 D CB 0.302 41.127 40.800 0.041 0.000 1.195 53 D HN 0.646 nan 8.370 nan 0.000 0.429 54 M N 1.271 120.894 119.600 0.038 0.000 2.185 54 M HA 0.190 4.668 4.480 -0.004 0.000 0.357 54 M C -0.485 175.805 176.300 -0.017 0.000 1.260 54 M CA 0.259 55.576 55.300 0.028 0.000 1.124 54 M CB 0.329 32.974 32.600 0.074 0.000 1.600 54 M HN 0.231 nan 8.290 nan 0.000 0.467 55 S N 3.607 119.156 115.700 -0.252 0.000 2.798 55 S HA 0.851 5.319 4.470 -0.004 0.000 0.312 55 S C -1.099 173.305 174.600 -0.328 0.000 1.122 55 S CA -0.667 57.305 58.200 -0.381 0.000 0.949 55 S CB 1.508 64.315 63.200 -0.655 0.000 1.235 55 S HN 0.641 nan 8.310 nan 0.000 0.552 56 F N -1.007 118.750 119.950 -0.322 0.000 2.626 56 F HA 0.850 5.374 4.527 -0.006 0.000 0.311 56 F C -0.415 175.359 175.800 -0.044 0.000 1.088 56 F CA -0.894 56.923 58.000 -0.305 0.000 0.949 56 F CB 0.690 39.313 39.000 -0.628 0.000 1.322 56 F HN 0.405 nan 8.300 nan 0.000 0.461 57 S N 0.749 116.584 115.700 0.224 0.000 2.707 57 S HA 0.332 4.800 4.470 -0.004 0.000 0.276 57 S C 0.683 175.263 174.600 -0.034 0.000 1.179 57 S CA -0.947 57.311 58.200 0.097 0.000 0.992 57 S CB 1.401 64.642 63.200 0.067 0.000 1.030 57 S HN 0.723 nan 8.310 nan 0.000 0.554 58 K N 0.917 121.233 120.400 -0.141 0.000 2.442 58 K HA -0.091 4.227 4.320 -0.004 0.000 0.198 58 K C 0.562 176.924 176.600 -0.396 0.000 1.044 58 K CA 1.154 57.275 56.287 -0.276 0.000 0.948 58 K CB -0.151 32.228 32.500 -0.201 0.000 0.762 58 K HN 0.568 nan 8.250 nan 0.000 0.472 59 D N -1.663 118.588 120.400 -0.249 0.000 2.358 59 D HA -0.073 4.565 4.640 -0.004 0.000 0.224 59 D C -0.194 176.058 176.300 -0.080 0.000 1.123 59 D CA -0.346 53.537 54.000 -0.195 0.000 0.833 59 D CB -0.417 40.351 40.800 -0.053 0.000 0.946 59 D HN 0.331 nan 8.370 nan 0.000 0.505 60 W N -0.056 121.230 121.300 -0.023 0.000 1.281 60 W HA -0.314 4.344 4.660 -0.003 0.000 0.233 60 W C 0.638 176.941 176.519 -0.361 0.000 0.961 60 W CA 0.637 57.857 57.345 -0.208 0.000 0.387 60 W CB -2.168 27.135 29.460 -0.262 0.000 1.962 60 W HN 0.221 nan 8.180 nan 0.000 1.278 61 S N 1.119 116.805 115.700 -0.025 0.000 2.576 61 S HA 0.512 4.980 4.470 -0.004 0.000 0.276 61 S C -0.255 174.196 174.600 -0.248 0.000 1.339 61 S CA -0.523 57.612 58.200 -0.109 0.000 1.039 61 S CB 0.650 63.831 63.200 -0.032 0.000 0.902 61 S HN 0.072 nan 8.310 nan 0.000 0.516 62 F N 2.079 121.859 119.950 -0.282 0.000 2.371 62 F HA 0.563 5.088 4.527 -0.003 0.000 0.329 62 F C 0.260 175.544 175.800 -0.860 0.000 1.107 62 F CA -0.497 57.197 58.000 -0.510 0.000 1.137 62 F CB 0.849 39.530 39.000 -0.533 0.000 1.214 62 F HN 0.767 nan 8.300 nan 0.000 0.536 63 Y N 0.879 121.033 120.300 -0.244 0.000 2.571 63 Y HA 0.823 5.373 4.550 0.001 0.000 0.341 63 Y C -1.666 174.332 175.900 0.163 0.000 1.076 63 Y CA -1.867 56.157 58.100 -0.126 0.000 1.029 63 Y CB 1.408 39.777 38.460 -0.152 0.000 1.308 63 Y HN 0.615 nan 8.280 nan 0.000 0.461 64 I N 2.674 123.492 120.570 0.414 0.000 2.918 64 I HA 0.557 4.724 4.170 -0.004 0.000 0.301 64 I C -2.211 174.141 176.117 0.393 0.000 1.312 64 I CA -1.254 60.253 61.300 0.344 0.000 1.007 64 I CB 2.315 40.478 38.000 0.273 0.000 1.281 64 I HN 0.817 nan 8.210 nan 0.000 0.440 65 L N 6.747 128.186 121.223 0.360 0.000 2.305 65 L HA 0.863 5.201 4.340 -0.004 0.000 0.284 65 L C -0.706 176.301 176.870 0.229 0.000 1.013 65 L CA -0.029 55.015 54.840 0.341 0.000 0.819 65 L CB 1.329 43.574 42.059 0.309 0.000 1.227 65 L HN 0.638 nan 8.230 nan 0.000 0.417 66 A N 3.834 126.747 122.820 0.156 0.000 2.324 66 A HA 0.817 5.135 4.320 -0.004 0.000 0.330 66 A C -1.251 176.371 177.584 0.063 0.000 1.165 66 A CA -0.264 51.811 52.037 0.062 0.000 0.813 66 A CB 0.484 19.480 19.000 -0.007 0.000 1.197 66 A HN 1.011 nan 8.150 nan 0.000 0.484 67 H N -1.465 117.555 119.070 -0.084 0.000 3.046 67 H HA 0.833 5.387 4.556 -0.004 0.000 0.361 67 H C -0.856 174.407 175.328 -0.109 0.000 1.235 67 H CA -0.247 55.720 56.048 -0.135 0.000 1.146 67 H CB 1.628 31.314 29.762 -0.127 0.000 1.859 67 H HN 0.610 nan 8.280 nan 0.000 0.548 68 T N 0.651 115.152 114.554 -0.087 0.000 2.894 68 T HA 0.239 4.586 4.350 -0.004 0.000 0.309 68 T C -1.203 173.500 174.700 0.005 0.000 1.208 68 T CA -0.858 61.194 62.100 -0.081 0.000 1.016 68 T CB 1.506 70.314 68.868 -0.100 0.000 1.192 68 T HN 0.737 nan 8.240 nan 0.000 0.491 69 E N 2.332 122.562 120.200 0.050 0.000 2.376 69 E HA 0.449 4.797 4.350 -0.004 0.000 0.266 69 E C -0.737 175.956 176.600 0.155 0.000 1.009 69 E CA 0.019 56.478 56.400 0.099 0.000 0.902 69 E CB 0.430 30.166 29.700 0.061 0.000 0.972 69 E HN 0.432 nan 8.360 nan 0.000 0.439 70 F N -0.869 118.985 119.950 -0.160 0.000 2.654 70 F HA 0.446 4.971 4.527 -0.004 0.000 0.308 70 F C -1.236 174.455 175.800 -0.180 0.000 1.108 70 F CA -1.174 56.695 58.000 -0.218 0.000 0.957 70 F CB 1.323 40.008 39.000 -0.525 0.000 1.309 70 F HN 0.037 nan 8.300 nan 0.000 0.446 71 T N 3.963 118.274 114.554 -0.406 0.000 2.864 71 T HA 0.484 4.832 4.350 -0.004 0.000 0.310 71 T C -2.813 171.685 174.700 -0.337 0.000 1.040 71 T CA -1.171 60.669 62.100 -0.434 0.000 0.977 71 T CB 1.135 69.911 68.868 -0.153 0.000 0.976 71 T HN 0.369 nan 8.240 nan 0.000 0.459 72 P HA 0.222 nan 4.420 nan 0.000 0.267 72 P C 0.072 177.443 177.300 0.119 0.000 1.200 72 P CA -0.106 62.976 63.100 -0.031 0.000 0.772 72 P CB 0.468 32.197 31.700 0.047 0.000 0.855 73 T N -2.341 112.366 114.554 0.254 0.000 2.864 73 T HA 0.330 4.677 4.350 -0.004 0.000 0.289 73 T C 0.904 175.721 174.700 0.195 0.000 1.082 73 T CA -0.702 61.503 62.100 0.175 0.000 1.009 73 T CB 1.447 70.400 68.868 0.142 0.000 1.234 73 T HN 0.265 nan 8.240 nan 0.000 0.526 74 E N 0.319 120.594 120.200 0.124 0.000 2.051 74 E HA -0.125 4.223 4.350 -0.004 0.000 0.192 74 E C 2.135 178.795 176.600 0.099 0.000 0.991 74 E CA 2.021 58.481 56.400 0.099 0.000 0.799 74 E CB -0.232 29.503 29.700 0.059 0.000 0.748 74 E HN 0.890 nan 8.360 nan 0.000 0.449 75 T N -0.992 113.615 114.554 0.089 0.000 3.035 75 T HA -0.016 4.332 4.350 -0.004 0.000 0.259 75 T C 0.735 175.478 174.700 0.072 0.000 1.078 75 T CA -0.012 62.126 62.100 0.063 0.000 1.132 75 T CB 0.002 68.894 68.868 0.040 0.000 0.900 75 T HN -0.168 nan 8.240 nan 0.000 0.480 76 D N 3.470 123.935 120.400 0.109 0.000 2.424 76 D HA 0.236 4.874 4.640 -0.004 0.000 0.244 76 D C 0.426 176.779 176.300 0.089 0.000 1.134 76 D CA 0.475 54.508 54.000 0.053 0.000 0.881 76 D CB 1.344 42.178 40.800 0.057 0.000 1.191 76 D HN 0.535 nan 8.370 nan 0.000 0.445 77 T N -0.249 114.283 114.554 -0.036 0.000 2.867 77 T HA 0.589 4.937 4.350 -0.004 0.000 0.282 77 T C -0.601 174.054 174.700 -0.075 0.000 1.000 77 T CA -0.680 61.477 62.100 0.096 0.000 1.042 77 T CB 0.780 69.717 68.868 0.115 0.000 0.973 77 T HN 0.207 nan 8.240 nan 0.000 0.465 78 Y N 0.467 120.997 120.300 0.383 0.000 2.462 78 Y HA 0.708 5.256 4.550 -0.004 0.000 0.346 78 Y C 0.203 176.216 175.900 0.189 0.000 0.976 78 Y CA -0.856 57.376 58.100 0.220 0.000 1.044 78 Y CB 2.518 41.031 38.460 0.087 0.000 1.230 78 Y HN 1.200 nan 8.280 nan 0.000 0.455 79 A N 0.944 123.842 122.820 0.130 0.000 2.610 79 A HA 0.692 5.010 4.320 -0.004 0.000 0.291 79 A C -1.958 175.556 177.584 -0.117 0.000 1.086 79 A CA -0.700 51.264 52.037 -0.122 0.000 0.677 79 A CB 1.236 19.890 19.000 -0.576 0.000 1.278 79 A HN 0.791 nan 8.150 nan 0.000 0.414 80 c N 0.866 119.378 118.600 -0.146 0.000 2.369 80 c HA 0.830 5.397 4.570 -0.004 0.000 0.322 80 c C 0.004 174.019 174.090 -0.125 0.000 1.258 80 c CA -0.439 55.826 56.329 -0.108 0.000 1.487 80 c CB 0.445 42.915 42.510 -0.067 0.000 2.165 80 c HN 0.926 nan 8.230 nan 0.000 0.483 81 R N 4.462 124.898 120.500 -0.107 0.000 2.387 81 R HA 0.804 5.141 4.340 -0.004 0.000 0.314 81 R C -1.695 174.556 176.300 -0.082 0.000 0.958 81 R CA -0.309 55.734 56.100 -0.095 0.000 0.846 81 R CB 1.279 31.527 30.300 -0.086 0.000 1.147 81 R HN 0.600 nan 8.270 nan 0.000 0.447 82 V N 4.529 124.397 119.914 -0.077 0.000 2.540 82 V HA 0.397 4.515 4.120 -0.004 0.000 0.302 82 V C -0.498 175.554 176.094 -0.070 0.000 1.035 82 V CA -0.848 61.397 62.300 -0.092 0.000 0.873 82 V CB 1.778 33.534 31.823 -0.112 0.000 0.992 82 V HN 0.709 nan 8.190 nan 0.000 0.428 83 K N 3.910 124.263 120.400 -0.078 0.000 2.244 83 K HA 0.530 4.848 4.320 -0.004 0.000 0.260 83 K C -1.314 175.266 176.600 -0.034 0.000 0.951 83 K CA -0.553 55.706 56.287 -0.046 0.000 0.826 83 K CB 1.077 33.550 32.500 -0.046 0.000 1.108 83 K HN 0.945 nan 8.250 nan 0.000 0.433 84 H N 2.014 121.017 119.070 -0.112 0.000 2.974 84 H HA 0.246 4.801 4.556 -0.002 0.000 0.366 84 H C -0.203 175.106 175.328 -0.031 0.000 1.155 84 H CA -0.012 55.968 56.048 -0.113 0.000 1.186 84 H CB 2.380 32.047 29.762 -0.157 0.000 1.799 84 H HN 0.726 nan 8.280 nan 0.000 0.541 85 A N 2.663 125.179 122.820 -0.507 0.000 2.178 85 A HA -0.149 4.169 4.320 -0.004 0.000 0.218 85 A C 1.964 179.484 177.584 -0.106 0.000 1.157 85 A CA 1.723 53.610 52.037 -0.250 0.000 0.689 85 A CB -0.523 18.329 19.000 -0.246 0.000 0.787 85 A HN 0.651 nan 8.150 nan 0.000 0.465 86 S N -1.347 114.355 115.700 0.003 0.000 2.527 86 S HA 0.261 4.728 4.470 -0.004 0.000 0.222 86 S C 0.645 175.318 174.600 0.123 0.000 0.985 86 S CA 0.048 58.343 58.200 0.157 0.000 0.921 86 S CB -0.309 63.097 63.200 0.343 0.000 0.772 86 S HN 0.472 nan 8.310 nan 0.000 0.529 87 M N 0.667 120.327 119.600 0.100 0.000 2.436 87 M HA 0.587 5.065 4.480 -0.004 0.000 0.331 87 M C 1.070 177.392 176.300 0.036 0.000 1.135 87 M CA -0.410 54.931 55.300 0.068 0.000 0.987 87 M CB 1.966 34.607 32.600 0.069 0.000 1.687 87 M HN 0.127 nan 8.290 nan 0.000 0.445 88 A N 2.360 125.198 122.820 0.030 0.000 1.969 88 A HA -0.048 4.270 4.320 -0.004 0.000 0.218 88 A C 0.425 178.017 177.584 0.014 0.000 1.169 88 A CA 1.376 53.425 52.037 0.019 0.000 0.635 88 A CB -0.245 18.767 19.000 0.019 0.000 0.810 88 A HN 0.879 nan 8.150 nan 0.000 0.445 89 E N -1.685 118.524 120.200 0.016 0.000 2.407 89 E HA 0.531 4.879 4.350 -0.004 0.000 0.279 89 E C -3.246 173.359 176.600 0.009 0.000 1.012 89 E CA -2.448 53.958 56.400 0.010 0.000 0.800 89 E CB 0.430 30.137 29.700 0.010 0.000 1.276 89 E HN -0.077 nan 8.360 nan 0.000 0.452 90 P HA 0.069 nan 4.420 nan 0.000 0.268 90 P C -1.155 176.141 177.300 -0.007 0.000 1.204 90 P CA -0.230 62.865 63.100 -0.009 0.000 0.768 90 P CB 0.480 32.169 31.700 -0.020 0.000 0.842 91 K N 1.921 122.314 120.400 -0.012 0.000 2.211 91 K HA 0.356 4.674 4.320 -0.004 0.000 0.275 91 K C -0.641 175.938 176.600 -0.034 0.000 1.024 91 K CA -0.294 55.988 56.287 -0.009 0.000 0.887 91 K CB 0.438 32.939 32.500 0.001 0.000 1.084 91 K HN 0.317 nan 8.250 nan 0.000 0.463 92 T N 3.283 117.813 114.554 -0.040 0.000 2.837 92 T HA 0.362 4.710 4.350 -0.004 0.000 0.285 92 T C -0.880 173.758 174.700 -0.103 0.000 0.984 92 T CA -0.632 61.399 62.100 -0.115 0.000 1.049 92 T CB 1.206 69.978 68.868 -0.161 0.000 0.947 92 T HN 0.332 nan 8.240 nan 0.000 0.472 93 V N 3.593 123.416 119.914 -0.151 0.000 2.604 93 V HA 0.453 4.571 4.120 -0.004 0.000 0.305 93 V C -1.152 174.857 176.094 -0.141 0.000 1.043 93 V CA -1.068 61.200 62.300 -0.054 0.000 0.888 93 V CB 1.348 33.185 31.823 0.023 0.000 0.995 93 V HN 0.800 nan 8.190 nan 0.000 0.429 94 Y N 1.569 121.930 120.300 0.102 0.000 2.361 94 Y HA 0.372 4.919 4.550 -0.005 0.000 0.332 94 Y C -0.067 175.953 175.900 0.199 0.000 1.101 94 Y CA -0.272 57.912 58.100 0.141 0.000 1.137 94 Y CB 1.393 39.912 38.460 0.098 0.000 1.207 94 Y HN 0.798 nan 8.280 nan 0.000 0.463 95 W N 5.633 127.067 121.300 0.224 0.000 2.469 95 W HA 0.092 4.749 4.660 -0.005 0.000 0.321 95 W C -0.428 176.200 176.519 0.182 0.000 1.415 95 W CA -0.629 56.815 57.345 0.166 0.000 1.308 95 W CB 0.206 29.748 29.460 0.137 0.000 1.368 95 W HN 0.386 nan 8.180 nan 0.000 0.546 96 D N 6.701 126.963 120.400 -0.231 0.000 2.456 96 D HA 0.056 4.694 4.640 -0.004 0.000 0.219 96 D C 1.632 177.548 176.300 -0.641 0.000 1.126 96 D CA -0.221 53.567 54.000 -0.354 0.000 0.890 96 D CB 0.579 41.316 40.800 -0.105 0.000 1.025 96 D HN 0.683 nan 8.370 nan 0.000 0.511 97 R N 2.574 122.448 120.500 -1.044 0.000 2.075 97 R HA -0.115 4.222 4.340 -0.004 0.000 0.232 97 R C 0.438 176.560 176.300 -0.296 0.000 1.126 97 R CA 0.959 56.547 56.100 -0.855 0.000 0.963 97 R CB -0.182 29.522 30.300 -0.993 0.000 0.858 97 R HN 0.104 nan 8.270 nan 0.000 0.435 98 D N 0.945 121.201 120.400 -0.240 0.000 2.263 98 D HA -0.069 4.569 4.640 -0.004 0.000 0.208 98 D C 1.184 177.440 176.300 -0.073 0.000 0.971 98 D CA 0.829 54.760 54.000 -0.115 0.000 0.867 98 D CB -0.102 40.641 40.800 -0.096 0.000 0.929 98 D HN 0.232 nan 8.370 nan 0.000 0.492 99 M N 0.000 119.550 119.600 -0.083 0.000 2.572 99 M HA 0.000 4.478 4.480 -0.004 0.000 0.227 99 M CA 0.000 55.279 55.300 -0.035 0.000 0.988 99 M CB 0.000 32.587 32.600 -0.021 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411