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 2zsv_1_B 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 0.000 176.138 176.117 0.035 0.000 1.063 1 I CA 0.000 61.300 61.300 -0.001 0.000 1.566 1 I CB 0.000 37.978 38.000 -0.037 0.000 1.214 2 Q N 4.629 124.478 119.800 0.082 0.000 2.345 2 Q HA 0.659 4.964 4.340 -0.058 0.000 0.268 2 Q C -0.939 175.174 176.000 0.189 0.000 1.054 2 Q CA -1.001 54.903 55.803 0.168 0.000 0.835 2 Q CB 3.458 32.288 28.738 0.155 0.000 1.339 2 Q HN 0.375 nan 8.270 nan 0.000 0.447 3 K N 1.151 121.724 120.400 0.288 0.000 2.376 3 K HA 0.389 4.675 4.320 -0.058 0.000 0.257 3 K C -1.021 175.733 176.600 0.256 0.000 0.939 3 K CA -0.548 55.880 56.287 0.235 0.000 0.809 3 K CB 1.975 34.608 32.500 0.221 0.000 1.121 3 K HN 0.421 nan 8.250 nan 0.000 0.425 4 T N 5.198 119.858 114.554 0.176 0.000 2.834 4 T HA 0.135 4.450 4.350 -0.058 0.000 0.298 4 T C -2.151 172.597 174.700 0.080 0.000 0.966 4 T CA -1.132 61.050 62.100 0.136 0.000 1.141 4 T CB 0.249 69.179 68.868 0.104 0.000 0.905 4 T HN 0.356 nan 8.240 nan 0.000 0.535 5 P HA 0.092 nan 4.420 nan 0.000 0.268 5 P C -0.614 176.698 177.300 0.021 0.000 1.205 5 P CA -0.398 62.703 63.100 0.001 0.000 0.771 5 P CB 0.630 32.200 31.700 -0.216 0.000 0.858 6 Q N 2.037 121.861 119.800 0.040 0.000 2.245 6 Q HA 0.592 4.897 4.340 -0.058 0.000 0.256 6 Q C -0.058 175.946 176.000 0.006 0.000 0.942 6 Q CA -0.544 55.271 55.803 0.021 0.000 0.896 6 Q CB 1.765 30.512 28.738 0.016 0.000 1.272 6 Q HN 0.464 nan 8.270 nan 0.000 0.442 7 I N 1.373 121.959 120.570 0.027 0.000 2.533 7 I HA 0.301 4.436 4.170 -0.058 0.000 0.290 7 I C -0.397 175.789 176.117 0.114 0.000 1.056 7 I CA -0.553 60.777 61.300 0.050 0.000 1.057 7 I CB 2.142 40.161 38.000 0.031 0.000 1.240 7 I HN 0.265 nan 8.210 nan 0.000 0.423 8 Q N 4.814 124.738 119.800 0.207 0.000 2.353 8 Q HA 0.696 5.001 4.340 -0.058 0.000 0.268 8 Q C -1.440 174.807 176.000 0.412 0.000 1.045 8 Q CA -0.917 55.072 55.803 0.310 0.000 0.811 8 Q CB 3.583 32.522 28.738 0.335 0.000 1.305 8 Q HN 0.382 nan 8.270 nan 0.000 0.447 9 V N 3.348 123.494 119.914 0.386 0.000 2.487 9 V HA 0.650 4.736 4.120 -0.058 0.000 0.298 9 V C -1.114 175.257 176.094 0.462 0.000 1.028 9 V CA -0.722 61.737 62.300 0.265 0.000 0.860 9 V CB 0.678 32.603 31.823 0.170 0.000 0.991 9 V HN 0.790 nan 8.190 nan 0.000 0.427 10 Y N 1.560 121.918 120.300 0.096 0.000 2.687 10 Y HA 0.673 5.192 4.550 -0.052 0.000 0.338 10 Y C -0.403 175.475 175.900 -0.037 0.000 1.189 10 Y CA -1.099 57.115 58.100 0.189 0.000 1.097 10 Y CB 0.826 39.387 38.460 0.169 0.000 1.342 10 Y HN 0.571 nan 8.280 nan 0.000 0.461 11 S N 1.725 117.534 115.700 0.180 0.000 2.585 11 S HA 0.391 4.826 4.470 -0.058 0.000 0.277 11 S C 0.823 175.468 174.600 0.074 0.000 1.241 11 S CA -0.442 57.777 58.200 0.031 0.000 1.041 11 S CB 2.049 65.418 63.200 0.282 0.000 0.987 11 S HN 1.045 nan 8.310 nan 0.000 0.512 12 R N 0.888 121.337 120.500 -0.084 0.000 2.081 12 R HA -0.055 4.250 4.340 -0.058 0.000 0.235 12 R C 0.040 176.131 176.300 -0.348 0.000 1.131 12 R CA 1.163 57.118 56.100 -0.241 0.000 0.960 12 R CB -0.117 29.938 30.300 -0.410 0.000 0.856 12 R HN 0.787 nan 8.270 nan 0.000 0.436 13 H N -0.510 118.614 119.070 0.090 0.000 2.679 13 H HA 0.349 4.871 4.556 -0.057 0.000 0.367 13 H C -2.387 173.013 175.328 0.120 0.000 1.162 13 H CA -2.883 53.213 56.048 0.079 0.000 1.181 13 H CB 1.384 31.170 29.762 0.039 0.000 1.693 13 H HN -0.010 nan 8.280 nan 0.000 0.538 14 P HA -0.030 nan 4.420 nan 0.000 0.261 14 P C -2.339 175.080 177.300 0.198 0.000 1.173 14 P CA -0.484 62.731 63.100 0.192 0.000 0.760 14 P CB -0.089 31.690 31.700 0.131 0.000 0.783 15 P HA 0.201 nan 4.420 nan 0.000 0.280 15 P C -0.730 176.654 177.300 0.140 0.000 1.244 15 P CA 0.055 63.302 63.100 0.246 0.000 0.784 15 P CB 1.154 33.151 31.700 0.496 0.000 0.913 16 E N 2.103 122.344 120.200 0.069 0.000 2.218 16 E HA 0.237 4.553 4.350 -0.058 0.000 0.263 16 E C -0.461 176.148 176.600 0.015 0.000 0.879 16 E CA -0.916 55.508 56.400 0.039 0.000 0.762 16 E CB 1.191 30.899 29.700 0.014 0.000 1.166 16 E HN 0.364 nan 8.360 nan 0.000 0.415 17 N N 1.114 119.835 118.700 0.035 0.000 2.412 17 N HA 0.032 4.737 4.740 -0.058 0.000 0.258 17 N C 1.050 176.559 175.510 -0.002 0.000 1.236 17 N CA 1.374 54.441 53.050 0.029 0.000 0.882 17 N CB 0.990 39.505 38.487 0.047 0.000 1.066 17 N HN 0.929 nan 8.380 nan 0.000 0.465 18 G N -0.309 108.478 108.800 -0.021 0.000 2.199 18 G HA2 -0.293 3.633 3.960 -0.058 0.000 0.254 18 G HA3 -0.293 3.633 3.960 -0.058 0.000 0.254 18 G C 0.098 174.966 174.900 -0.053 0.000 0.982 18 G CA 0.567 45.651 45.100 -0.028 0.000 0.632 18 G HN 0.704 nan 8.290 nan 0.000 0.529 19 K N 1.272 121.625 120.400 -0.078 0.000 2.265 19 K HA 0.660 4.945 4.320 -0.058 0.000 0.267 19 K C -2.498 174.014 176.600 -0.146 0.000 0.994 19 K CA -1.599 54.635 56.287 -0.088 0.000 0.860 19 K CB 1.335 33.796 32.500 -0.065 0.000 1.099 19 K HN 0.160 nan 8.250 nan 0.000 0.448 20 P HA 0.186 nan 4.420 nan 0.000 0.265 20 P C -0.585 176.640 177.300 -0.125 0.000 1.187 20 P CA 0.144 63.163 63.100 -0.136 0.000 0.766 20 P CB 0.434 32.093 31.700 -0.068 0.000 0.820 21 N N 1.591 120.201 118.700 -0.150 0.000 3.364 21 N HA 0.453 5.158 4.740 -0.058 0.000 0.294 21 N C -1.894 173.679 175.510 0.105 0.000 1.562 21 N CA -0.371 52.660 53.050 -0.032 0.000 0.862 21 N CB 1.230 39.601 38.487 -0.193 0.000 1.691 21 N HN 0.023 nan 8.380 nan 0.000 0.572 22 I N 1.956 122.638 120.570 0.187 0.000 2.533 22 I HA 0.399 4.534 4.170 -0.058 0.000 0.290 22 I C -0.749 175.362 176.117 -0.010 0.000 1.056 22 I CA -0.606 60.772 61.300 0.130 0.000 1.057 22 I CB 1.520 39.517 38.000 -0.004 0.000 1.240 22 I HN 0.435 nan 8.210 nan 0.000 0.423 23 L N 7.207 128.233 121.223 -0.328 0.000 2.296 23 L HA 0.504 4.809 4.340 -0.058 0.000 0.286 23 L C -0.421 176.132 176.870 -0.528 0.000 1.023 23 L CA 0.005 54.362 54.840 -0.805 0.000 0.812 23 L CB 0.712 41.810 42.059 -1.601 0.000 1.223 23 L HN 0.422 nan 8.230 nan 0.000 0.421 24 N N 3.351 121.674 118.700 -0.628 0.000 2.443 24 N HA 0.360 5.065 4.740 -0.058 0.000 0.295 24 N C -1.271 173.942 175.510 -0.494 0.000 1.076 24 N CA -0.296 52.401 53.050 -0.588 0.000 0.919 24 N CB 1.810 39.669 38.487 -1.047 0.000 1.176 24 N HN 0.614 nan 8.380 nan 0.000 0.487 25 c N 4.244 122.717 118.600 -0.213 0.000 2.335 25 c HA 0.378 4.914 4.570 -0.058 0.000 0.318 25 c C -0.876 173.297 174.090 0.139 0.000 1.150 25 c CA -0.757 55.542 56.329 -0.049 0.000 1.466 25 c CB -1.567 40.908 42.510 -0.060 0.000 2.024 25 c HN 0.610 nan 8.230 nan 0.000 0.429 26 Y N 5.588 125.959 120.300 0.119 0.000 2.341 26 Y HA 0.641 5.154 4.550 -0.062 0.000 0.340 26 Y C -0.494 175.513 175.900 0.178 0.000 0.997 26 Y CA -0.494 57.726 58.100 0.201 0.000 1.149 26 Y CB 1.155 39.821 38.460 0.344 0.000 1.171 26 Y HN 0.501 nan 8.280 nan 0.000 0.494 27 V N 6.628 126.538 119.914 -0.006 0.000 2.444 27 V HA 0.563 4.649 4.120 -0.058 0.000 0.294 27 V C -0.186 175.937 176.094 0.049 0.000 1.022 27 V CA -0.456 61.831 62.300 -0.021 0.000 0.850 27 V CB 1.502 33.306 31.823 -0.032 0.000 0.992 27 V HN 0.889 nan 8.190 nan 0.000 0.426 28 T N 0.879 115.441 114.554 0.014 0.000 2.864 28 T HA 0.569 4.884 4.350 -0.058 0.000 0.289 28 T C -0.295 174.502 174.700 0.162 0.000 1.082 28 T CA -0.603 61.512 62.100 0.024 0.000 1.009 28 T CB 1.969 70.678 68.868 -0.265 0.000 1.234 28 T HN 0.438 nan 8.240 nan 0.000 0.526 29 Q N -0.492 119.345 119.800 0.061 0.000 2.494 29 Q HA -0.142 4.164 4.340 -0.058 0.000 0.272 29 Q C -0.585 175.504 176.000 0.149 0.000 1.145 29 Q CA 0.759 56.603 55.803 0.068 0.000 0.943 29 Q CB -2.483 26.287 28.738 0.053 0.000 1.338 29 Q HN 0.814 nan 8.270 nan 0.000 0.492 30 F N -1.935 118.060 119.950 0.076 0.000 2.523 30 F HA 0.889 5.394 4.527 -0.036 0.000 0.329 30 F C 0.044 176.010 175.800 0.277 0.000 1.061 30 F CA -1.106 56.896 58.000 0.003 0.000 0.967 30 F CB 1.673 40.441 39.000 -0.387 0.000 1.218 30 F HN 0.032 nan 8.300 nan 0.000 0.480 31 H N 1.298 120.634 119.070 0.444 0.000 3.151 31 H HA 0.285 4.808 4.556 -0.056 0.000 0.333 31 H C -3.132 172.486 175.328 0.484 0.000 1.093 31 H CA -1.434 54.891 56.048 0.461 0.000 1.342 31 H CB 2.943 32.891 29.762 0.311 0.000 1.983 31 H HN 0.521 nan 8.280 nan 0.000 0.503 32 P HA 0.108 nan 4.420 nan 0.000 0.273 32 P C -2.194 175.175 177.300 0.115 0.000 1.250 32 P CA -1.013 62.227 63.100 0.233 0.000 0.793 32 P CB 0.878 32.659 31.700 0.135 0.000 1.011 33 P HA -0.098 nan 4.420 nan 0.000 0.223 33 P C 0.571 177.836 177.300 -0.059 0.000 1.151 33 P CA 1.215 63.898 63.100 -0.695 0.000 0.787 33 P CB -0.344 30.527 31.700 -1.381 0.000 0.788 34 H N 0.603 119.633 119.070 -0.067 0.000 2.929 34 H HA 0.420 4.948 4.556 -0.048 0.000 0.317 34 H C -0.282 175.078 175.328 0.053 0.000 1.031 34 H CA 0.335 56.366 56.048 -0.028 0.000 1.466 34 H CB -0.254 29.471 29.762 -0.062 0.000 1.482 34 H HN -0.040 nan 8.280 nan 0.000 0.561 35 I N 3.639 123.841 120.570 -0.613 0.000 2.908 35 I HA 0.271 4.407 4.170 -0.058 0.000 0.300 35 I C -1.472 174.347 176.117 -0.497 0.000 1.385 35 I CA -0.587 60.441 61.300 -0.453 0.000 1.004 35 I CB 1.922 39.616 38.000 -0.511 0.000 1.309 35 I HN 0.711 nan 8.210 nan 0.000 0.449 36 E N 7.071 127.072 120.200 -0.332 0.000 2.216 36 E HA 0.550 4.865 4.350 -0.058 0.000 0.260 36 E C -1.373 175.127 176.600 -0.166 0.000 0.880 36 E CA -0.496 55.771 56.400 -0.220 0.000 0.765 36 E CB 2.455 32.068 29.700 -0.145 0.000 1.174 36 E HN 0.372 nan 8.360 nan 0.000 0.417 37 I N 2.571 123.054 120.570 -0.144 0.000 2.465 37 I HA 0.285 4.420 4.170 -0.058 0.000 0.291 37 I C -0.271 175.789 176.117 -0.094 0.000 1.014 37 I CA -0.598 60.629 61.300 -0.123 0.000 1.093 37 I CB 1.633 39.560 38.000 -0.121 0.000 1.267 37 I HN 0.347 nan 8.210 nan 0.000 0.431 38 Q N 6.037 125.784 119.800 -0.088 0.000 2.423 38 Q HA 0.679 4.985 4.340 -0.058 0.000 0.278 38 Q C -1.273 174.677 176.000 -0.084 0.000 1.097 38 Q CA -0.919 54.838 55.803 -0.077 0.000 0.809 38 Q CB 3.499 32.198 28.738 -0.066 0.000 1.391 38 Q HN 0.541 nan 8.270 nan 0.000 0.428 39 M N 2.152 121.704 119.600 -0.079 0.000 2.436 39 M HA 0.527 4.973 4.480 -0.058 0.000 0.331 39 M C -1.106 175.162 176.300 -0.054 0.000 1.135 39 M CA -0.893 54.359 55.300 -0.080 0.000 0.987 39 M CB 1.458 34.001 32.600 -0.095 0.000 1.687 39 M HN 0.235 nan 8.290 nan 0.000 0.445 40 L N 2.082 123.272 121.223 -0.054 0.000 2.333 40 L HA 0.616 4.922 4.340 -0.058 0.000 0.269 40 L C -0.481 176.358 176.870 -0.052 0.000 1.010 40 L CA -0.535 54.274 54.840 -0.051 0.000 0.818 40 L CB 1.935 43.949 42.059 -0.074 0.000 1.306 40 L HN 0.720 nan 8.230 nan 0.000 0.430 41 K N 2.648 122.987 120.400 -0.102 0.000 2.502 41 K HA 0.290 4.576 4.320 -0.058 0.000 0.254 41 K C -0.384 176.100 176.600 -0.192 0.000 0.947 41 K CA -0.391 55.721 56.287 -0.291 0.000 0.834 41 K CB 0.739 33.091 32.500 -0.246 0.000 1.112 41 K HN 0.589 nan 8.250 nan 0.000 0.427 42 N N 3.055 121.644 118.700 -0.186 0.000 2.721 42 N HA -0.215 4.490 4.740 -0.058 0.000 0.249 42 N C 0.529 176.027 175.510 -0.020 0.000 1.072 42 N CA 1.624 54.631 53.050 -0.072 0.000 0.710 42 N CB -1.257 37.183 38.487 -0.078 0.000 0.993 42 N HN 1.117 nan 8.380 nan 0.000 0.547 43 G N -1.207 107.595 108.800 0.003 0.000 2.199 43 G HA2 -0.358 3.568 3.960 -0.058 0.000 0.254 43 G HA3 -0.358 3.568 3.960 -0.058 0.000 0.254 43 G C -0.006 174.893 174.900 -0.002 0.000 0.982 43 G CA 0.819 45.933 45.100 0.023 0.000 0.632 43 G HN 0.697 nan 8.290 nan 0.000 0.529 44 K N 0.767 121.155 120.400 -0.021 0.000 2.270 44 K HA 0.562 4.847 4.320 -0.058 0.000 0.255 44 K C 0.465 177.050 176.600 -0.025 0.000 0.936 44 K CA -0.901 55.374 56.287 -0.019 0.000 0.809 44 K CB 0.928 33.418 32.500 -0.016 0.000 1.131 44 K HN 0.123 nan 8.250 nan 0.000 0.427 45 K N 4.544 124.931 120.400 -0.022 0.000 2.511 45 K HA 0.001 4.286 4.320 -0.058 0.000 0.280 45 K C -0.521 176.068 176.600 -0.018 0.000 1.008 45 K CA 0.091 56.364 56.287 -0.025 0.000 1.050 45 K CB 0.264 32.749 32.500 -0.025 0.000 0.889 45 K HN 0.535 nan 8.250 nan 0.000 0.484 46 I N 8.390 128.950 120.570 -0.017 0.000 2.396 46 I HA 0.070 4.205 4.170 -0.058 0.000 0.289 46 I C -1.097 175.009 176.117 -0.020 0.000 1.056 46 I CA -1.786 59.510 61.300 -0.006 0.000 1.365 46 I CB 1.263 39.266 38.000 0.005 0.000 1.407 46 I HN 0.697 nan 8.210 nan 0.000 0.509 47 P HA -0.080 nan 4.420 nan 0.000 0.218 47 P C 0.502 177.782 177.300 -0.033 0.000 1.152 47 P CA 0.771 63.858 63.100 -0.021 0.000 0.826 47 P CB 0.195 31.887 31.700 -0.013 0.000 0.790 48 K N 0.955 121.335 120.400 -0.034 0.000 2.184 48 K HA 0.372 4.657 4.320 -0.058 0.000 0.259 48 K C -0.299 176.248 176.600 -0.088 0.000 1.119 48 K CA -0.357 55.898 56.287 -0.053 0.000 0.991 48 K CB -0.209 32.267 32.500 -0.040 0.000 1.522 48 K HN -0.052 nan 8.250 nan 0.000 0.405 49 V N 3.380 123.231 119.914 -0.105 0.000 2.417 49 V HA 0.352 4.437 4.120 -0.058 0.000 0.291 49 V C 0.189 176.167 176.094 -0.192 0.000 1.024 49 V CA -1.034 61.172 62.300 -0.156 0.000 0.861 49 V CB 1.681 33.430 31.823 -0.123 0.000 0.985 49 V HN 0.636 nan 8.190 nan 0.000 0.436 50 E N 4.824 124.819 120.200 -0.342 0.000 2.283 50 E HA 0.532 4.847 4.350 -0.058 0.000 0.271 50 E C -0.893 175.584 176.600 -0.205 0.000 1.031 50 E CA -0.671 55.537 56.400 -0.320 0.000 0.868 50 E CB 1.684 31.071 29.700 -0.521 0.000 1.094 50 E HN 0.354 nan 8.360 nan 0.000 0.401 51 M N 1.433 120.992 119.600 -0.069 0.000 2.253 51 M HA 0.185 4.630 4.480 -0.058 0.000 0.314 51 M C 0.150 176.488 176.300 0.063 0.000 1.019 51 M CA -0.788 54.518 55.300 0.009 0.000 0.932 51 M CB 1.533 34.131 32.600 -0.003 0.000 1.606 51 M HN 0.539 nan 8.290 nan 0.000 0.430 52 S N 1.797 117.564 115.700 0.112 0.000 2.617 52 S HA 0.307 4.743 4.470 -0.058 0.000 0.259 52 S C -0.054 174.593 174.600 0.078 0.000 1.301 52 S CA -0.580 57.685 58.200 0.109 0.000 0.984 52 S CB 0.690 63.971 63.200 0.135 0.000 0.954 52 S HN 0.624 nan 8.310 nan 0.000 0.572 53 D N 0.586 121.023 120.400 0.061 0.000 2.368 53 D HA 0.106 4.712 4.640 -0.058 0.000 0.240 53 D C 0.000 176.321 176.300 0.035 0.000 1.169 53 D CA 0.231 54.257 54.000 0.043 0.000 0.906 53 D CB 0.408 41.225 40.800 0.029 0.000 1.187 53 D HN 0.588 nan 8.370 nan 0.000 0.435 54 M N 0.747 120.367 119.600 0.033 0.000 2.274 54 M HA 0.186 4.631 4.480 -0.058 0.000 0.344 54 M C -0.522 175.741 176.300 -0.061 0.000 1.161 54 M CA 0.153 55.466 55.300 0.022 0.000 1.126 54 M CB 0.764 33.419 32.600 0.091 0.000 1.522 54 M HN 0.222 nan 8.290 nan 0.000 0.461 55 S N 2.560 118.072 115.700 -0.313 0.000 2.740 55 S HA 0.831 5.266 4.470 -0.058 0.000 0.300 55 S C -1.293 173.059 174.600 -0.412 0.000 1.147 55 S CA -0.683 57.243 58.200 -0.457 0.000 0.871 55 S CB 1.696 64.400 63.200 -0.827 0.000 1.173 55 S HN 0.649 nan 8.310 nan 0.000 0.510 56 F N -0.937 118.778 119.950 -0.392 0.000 2.629 56 F HA 0.897 5.388 4.527 -0.061 0.000 0.316 56 F C -0.422 175.339 175.800 -0.065 0.000 1.081 56 F CA -0.786 56.987 58.000 -0.378 0.000 0.954 56 F CB 0.873 39.352 39.000 -0.868 0.000 1.337 56 F HN 0.417 nan 8.300 nan 0.000 0.474 57 S N 0.601 116.414 115.700 0.188 0.000 2.747 57 S HA 0.352 4.787 4.470 -0.058 0.000 0.300 57 S C 0.692 175.244 174.600 -0.079 0.000 1.121 57 S CA -0.946 57.280 58.200 0.043 0.000 0.995 57 S CB 1.699 64.915 63.200 0.027 0.000 1.113 57 S HN 0.731 nan 8.310 nan 0.000 0.547 58 K N 1.075 121.354 120.400 -0.201 0.000 2.281 58 K HA -0.144 4.142 4.320 -0.058 0.000 0.203 58 K C 0.893 177.144 176.600 -0.581 0.000 1.046 58 K CA 1.527 57.589 56.287 -0.375 0.000 0.938 58 K CB -0.153 32.184 32.500 -0.272 0.000 0.737 58 K HN 0.591 nan 8.250 nan 0.000 0.458 59 D N -1.601 118.587 120.400 -0.354 0.000 2.319 59 D HA -0.120 4.485 4.640 -0.058 0.000 0.230 59 D C -0.166 176.017 176.300 -0.195 0.000 1.094 59 D CA -0.064 53.749 54.000 -0.312 0.000 0.856 59 D CB -0.416 40.321 40.800 -0.104 0.000 0.915 59 D HN 0.421 nan 8.370 nan 0.000 0.517 60 W N -0.195 121.128 121.300 0.038 0.000 1.277 60 W HA -0.293 4.331 4.660 -0.061 0.000 0.236 60 W C 0.522 176.929 176.519 -0.186 0.000 0.973 60 W CA 0.433 57.723 57.345 -0.093 0.000 0.390 60 W CB -2.266 27.121 29.460 -0.122 0.000 1.977 60 W HN 0.201 nan 8.180 nan 0.000 1.223 61 S N 0.922 116.665 115.700 0.073 0.000 2.580 61 S HA 0.620 5.055 4.470 -0.058 0.000 0.274 61 S C -0.288 174.168 174.600 -0.240 0.000 1.329 61 S CA -0.576 57.623 58.200 -0.001 0.000 1.036 61 S CB 0.890 64.123 63.200 0.056 0.000 0.919 61 S HN 0.074 nan 8.310 nan 0.000 0.515 62 F N 1.565 121.293 119.950 -0.370 0.000 2.378 62 F HA 0.594 5.088 4.527 -0.053 0.000 0.325 62 F C 0.187 175.622 175.800 -0.607 0.000 1.097 62 F CA -0.574 57.068 58.000 -0.596 0.000 1.079 62 F CB 1.005 39.397 39.000 -1.012 0.000 1.240 62 F HN 0.772 nan 8.300 nan 0.000 0.519 63 Y N 0.511 120.734 120.300 -0.128 0.000 2.571 63 Y HA 0.835 5.349 4.550 -0.060 0.000 0.341 63 Y C -1.544 174.494 175.900 0.231 0.000 1.076 63 Y CA -1.699 56.427 58.100 0.043 0.000 1.029 63 Y CB 1.590 40.041 38.460 -0.016 0.000 1.308 63 Y HN 0.633 nan 8.280 nan 0.000 0.461 64 I N 2.489 123.323 120.570 0.440 0.000 2.882 64 I HA 0.504 4.639 4.170 -0.058 0.000 0.298 64 I C -2.309 174.047 176.117 0.400 0.000 1.462 64 I CA -1.131 60.375 61.300 0.344 0.000 1.000 64 I CB 2.389 40.556 38.000 0.278 0.000 1.340 64 I HN 0.816 nan 8.210 nan 0.000 0.462 65 L N 6.381 127.807 121.223 0.339 0.000 2.349 65 L HA 0.870 5.175 4.340 -0.058 0.000 0.278 65 L C -0.657 176.330 176.870 0.195 0.000 0.996 65 L CA -0.002 55.028 54.840 0.318 0.000 0.825 65 L CB 1.398 43.608 42.059 0.253 0.000 1.243 65 L HN 0.630 nan 8.230 nan 0.000 0.412 66 A N 4.542 127.441 122.820 0.131 0.000 2.312 66 A HA 0.828 5.114 4.320 -0.058 0.000 0.328 66 A C -0.999 176.615 177.584 0.051 0.000 1.158 66 A CA -0.327 51.740 52.037 0.050 0.000 0.821 66 A CB 0.524 19.512 19.000 -0.020 0.000 1.170 66 A HN 0.941 nan 8.150 nan 0.000 0.490 67 H N -0.642 118.367 119.070 -0.102 0.000 3.037 67 H HA 0.791 5.318 4.556 -0.049 0.000 0.355 67 H C -1.720 173.529 175.328 -0.131 0.000 1.263 67 H CA -0.270 55.685 56.048 -0.156 0.000 1.129 67 H CB 1.422 31.093 29.762 -0.152 0.000 1.861 67 H HN 0.647 nan 8.280 nan 0.000 0.546 68 T N 0.496 114.976 114.554 -0.123 0.000 2.894 68 T HA 0.230 4.546 4.350 -0.058 0.000 0.309 68 T C -1.151 173.540 174.700 -0.014 0.000 1.208 68 T CA -0.680 61.345 62.100 -0.126 0.000 1.016 68 T CB 1.702 70.488 68.868 -0.136 0.000 1.192 68 T HN 0.627 nan 8.240 nan 0.000 0.491 69 E N 2.417 122.639 120.200 0.037 0.000 2.338 69 E HA 0.487 4.803 4.350 -0.058 0.000 0.272 69 E C -0.781 175.918 176.600 0.165 0.000 1.029 69 E CA -0.181 56.279 56.400 0.100 0.000 0.872 69 E CB 0.723 30.463 29.700 0.066 0.000 1.015 69 E HN 0.458 nan 8.360 nan 0.000 0.417 70 F N -1.368 118.498 119.950 -0.141 0.000 2.668 70 F HA 0.445 4.944 4.527 -0.047 0.000 0.309 70 F C -1.179 174.548 175.800 -0.121 0.000 1.117 70 F CA -1.240 56.661 58.000 -0.165 0.000 0.951 70 F CB 1.305 40.048 39.000 -0.427 0.000 1.323 70 F HN 0.039 nan 8.300 nan 0.000 0.451 71 T N 4.496 118.864 114.554 -0.311 0.000 2.912 71 T HA 0.455 4.770 4.350 -0.058 0.000 0.326 71 T C -2.766 171.723 174.700 -0.351 0.000 1.080 71 T CA -1.112 60.749 62.100 -0.397 0.000 1.000 71 T CB 1.147 69.932 68.868 -0.139 0.000 1.008 71 T HN 0.456 nan 8.240 nan 0.000 0.473 72 P HA 0.275 nan 4.420 nan 0.000 0.272 72 P C -0.178 177.171 177.300 0.081 0.000 1.223 72 P CA -0.167 62.878 63.100 -0.092 0.000 0.784 72 P CB 0.710 32.413 31.700 0.006 0.000 0.923 73 T N -2.815 111.872 114.554 0.221 0.000 2.838 73 T HA 0.274 4.590 4.350 -0.058 0.000 0.292 73 T C 0.973 175.781 174.700 0.179 0.000 1.113 73 T CA -0.491 61.702 62.100 0.155 0.000 1.008 73 T CB 1.517 70.465 68.868 0.133 0.000 1.259 73 T HN 0.224 nan 8.240 nan 0.000 0.520 74 E N 0.472 120.742 120.200 0.117 0.000 2.153 74 E HA -0.085 4.231 4.350 -0.058 0.000 0.194 74 E C 1.889 178.554 176.600 0.108 0.000 0.988 74 E CA 2.414 58.872 56.400 0.098 0.000 0.811 74 E CB -0.464 29.272 29.700 0.060 0.000 0.746 74 E HN 0.855 nan 8.360 nan 0.000 0.466 75 T N -2.898 111.723 114.554 0.113 0.000 2.985 75 T HA 0.153 4.469 4.350 -0.058 0.000 0.254 75 T C 0.244 175.011 174.700 0.111 0.000 1.021 75 T CA -0.397 61.759 62.100 0.094 0.000 0.957 75 T CB 0.062 68.965 68.868 0.059 0.000 1.047 75 T HN -0.148 nan 8.240 nan 0.000 0.511 76 D N 2.867 123.364 120.400 0.161 0.000 2.382 76 D HA 0.311 4.916 4.640 -0.058 0.000 0.245 76 D C -0.332 176.068 176.300 0.166 0.000 1.120 76 D CA 0.497 54.567 54.000 0.116 0.000 0.890 76 D CB 1.422 42.315 40.800 0.156 0.000 1.201 76 D HN 0.174 nan 8.370 nan 0.000 0.433 77 T N 2.334 116.891 114.554 0.005 0.000 2.794 77 T HA 0.404 4.719 4.350 -0.058 0.000 0.280 77 T C -0.544 174.115 174.700 -0.069 0.000 0.987 77 T CA -0.427 61.754 62.100 0.135 0.000 0.993 77 T CB 0.466 69.422 68.868 0.148 0.000 0.939 77 T HN 0.120 nan 8.240 nan 0.000 0.449 78 Y N 0.901 121.386 120.300 0.308 0.000 2.524 78 Y HA 0.728 5.237 4.550 -0.069 0.000 0.344 78 Y C 0.246 176.187 175.900 0.068 0.000 1.012 78 Y CA -0.916 57.260 58.100 0.126 0.000 1.068 78 Y CB 1.944 40.379 38.460 -0.041 0.000 1.249 78 Y HN 0.835 nan 8.280 nan 0.000 0.468 79 A N 0.647 123.472 122.820 0.008 0.000 2.594 79 A HA 0.738 5.023 4.320 -0.058 0.000 0.291 79 A C -1.802 175.675 177.584 -0.180 0.000 1.105 79 A CA -0.741 51.139 52.037 -0.262 0.000 0.694 79 A CB 1.277 19.807 19.000 -0.784 0.000 1.291 79 A HN 0.843 nan 8.150 nan 0.000 0.410 80 c N 0.525 119.011 118.600 -0.189 0.000 2.498 80 c HA 0.896 5.432 4.570 -0.058 0.000 0.316 80 c C -0.261 173.747 174.090 -0.138 0.000 1.209 80 c CA -0.453 55.797 56.329 -0.132 0.000 1.518 80 c CB 0.892 43.348 42.510 -0.089 0.000 2.147 80 c HN 0.993 nan 8.230 nan 0.000 0.483 81 R N 4.270 124.701 120.500 -0.115 0.000 2.513 81 R HA 0.800 5.106 4.340 -0.058 0.000 0.301 81 R C -2.046 174.202 176.300 -0.088 0.000 0.968 81 R CA -0.367 55.674 56.100 -0.097 0.000 0.872 81 R CB 1.665 31.912 30.300 -0.089 0.000 1.177 81 R HN 0.614 nan 8.270 nan 0.000 0.444 82 V N 4.545 124.411 119.914 -0.080 0.000 2.531 82 V HA 0.386 4.471 4.120 -0.058 0.000 0.301 82 V C -0.632 175.420 176.094 -0.070 0.000 1.034 82 V CA -0.816 61.423 62.300 -0.102 0.000 0.865 82 V CB 1.741 33.485 31.823 -0.131 0.000 0.995 82 V HN 0.711 nan 8.190 nan 0.000 0.424 83 K N 4.408 124.765 120.400 -0.072 0.000 2.235 83 K HA 0.580 4.865 4.320 -0.058 0.000 0.266 83 K C -1.097 175.500 176.600 -0.006 0.000 0.980 83 K CA -0.533 55.735 56.287 -0.032 0.000 0.849 83 K CB 0.995 33.475 32.500 -0.034 0.000 1.098 83 K HN 0.943 nan 8.250 nan 0.000 0.445 84 H N 1.960 120.979 119.070 -0.085 0.000 3.046 84 H HA 0.127 4.643 4.556 -0.066 0.000 0.363 84 H C 0.054 175.381 175.328 -0.001 0.000 1.203 84 H CA 0.486 56.489 56.048 -0.075 0.000 1.169 84 H CB 2.138 31.827 29.762 -0.121 0.000 1.851 84 H HN 0.869 nan 8.280 nan 0.000 0.546 85 D N 1.363 121.450 120.400 -0.522 0.000 2.265 85 D HA -0.176 4.429 4.640 -0.058 0.000 0.208 85 D C 1.719 177.941 176.300 -0.130 0.000 0.977 85 D CA 1.667 55.504 54.000 -0.272 0.000 0.871 85 D CB -0.201 40.451 40.800 -0.247 0.000 0.925 85 D HN 0.516 nan 8.370 nan 0.000 0.485 86 S N -1.538 114.138 115.700 -0.040 0.000 2.555 86 S HA 0.182 4.617 4.470 -0.058 0.000 0.230 86 S C 0.758 175.429 174.600 0.117 0.000 0.978 86 S CA 0.178 58.467 58.200 0.149 0.000 0.934 86 S CB -0.349 63.067 63.200 0.359 0.000 0.766 86 S HN 0.588 nan 8.310 nan 0.000 0.533 87 M N 0.329 119.985 119.600 0.092 0.000 2.395 87 M HA 0.590 5.035 4.480 -0.058 0.000 0.307 87 M C 1.014 177.335 176.300 0.036 0.000 1.091 87 M CA -0.392 54.948 55.300 0.067 0.000 0.919 87 M CB 2.096 34.740 32.600 0.074 0.000 1.662 87 M HN 0.073 nan 8.290 nan 0.000 0.440 88 A N 1.635 124.473 122.820 0.029 0.000 1.940 88 A HA -0.030 4.255 4.320 -0.058 0.000 0.219 88 A C 0.613 178.207 177.584 0.016 0.000 1.176 88 A CA 1.500 53.549 52.037 0.019 0.000 0.631 88 A CB -0.029 18.983 19.000 0.018 0.000 0.814 88 A HN 0.779 nan 8.150 nan 0.000 0.446 89 E N -1.261 118.951 120.200 0.020 0.000 2.369 89 E HA 0.463 4.779 4.350 -0.058 0.000 0.270 89 E C -2.960 173.650 176.600 0.016 0.000 0.909 89 E CA -2.487 53.922 56.400 0.016 0.000 0.775 89 E CB 0.345 30.056 29.700 0.018 0.000 1.270 89 E HN -0.039 nan 8.360 nan 0.000 0.445 90 P HA 0.047 nan 4.420 nan 0.000 0.266 90 P C -0.500 176.802 177.300 0.004 0.000 1.195 90 P CA -0.005 63.094 63.100 -0.001 0.000 0.768 90 P CB 0.422 32.116 31.700 -0.011 0.000 0.838 91 K N 1.886 122.284 120.400 -0.003 0.000 2.213 91 K HA 0.429 4.714 4.320 -0.058 0.000 0.270 91 K C -0.852 175.739 176.600 -0.015 0.000 1.002 91 K CA -0.145 56.145 56.287 0.004 0.000 0.868 91 K CB 0.303 32.807 32.500 0.007 0.000 1.093 91 K HN 0.305 nan 8.250 nan 0.000 0.454 92 T N 3.379 117.932 114.554 -0.001 0.000 2.794 92 T HA 0.472 4.787 4.350 -0.058 0.000 0.280 92 T C -0.976 173.706 174.700 -0.031 0.000 0.987 92 T CA -0.711 61.353 62.100 -0.060 0.000 0.993 92 T CB 1.194 70.020 68.868 -0.069 0.000 0.939 92 T HN 0.287 nan 8.240 nan 0.000 0.449 93 V N 3.964 123.818 119.914 -0.100 0.000 2.444 93 V HA 0.385 4.470 4.120 -0.058 0.000 0.294 93 V C -1.035 175.003 176.094 -0.092 0.000 1.022 93 V CA -1.031 61.269 62.300 0.001 0.000 0.850 93 V CB 0.916 32.767 31.823 0.047 0.000 0.992 93 V HN 0.797 nan 8.190 nan 0.000 0.426 94 Y N 2.319 122.682 120.300 0.105 0.000 2.299 94 Y HA 0.307 4.834 4.550 -0.038 0.000 0.326 94 Y C 0.124 176.158 175.900 0.223 0.000 1.164 94 Y CA -0.141 58.048 58.100 0.149 0.000 1.234 94 Y CB 0.858 39.383 38.460 0.108 0.000 1.219 94 Y HN 0.755 nan 8.280 nan 0.000 0.497 95 W N 5.116 126.524 121.300 0.181 0.000 2.308 95 W HA 0.128 4.756 4.660 -0.054 0.000 0.324 95 W C -0.565 176.059 176.519 0.175 0.000 1.387 95 W CA -0.686 56.745 57.345 0.143 0.000 1.250 95 W CB 0.264 29.791 29.460 0.111 0.000 1.257 95 W HN 0.401 nan 8.180 nan 0.000 0.554 96 D N 6.186 126.477 120.400 -0.183 0.000 2.392 96 D HA 0.119 4.724 4.640 -0.058 0.000 0.228 96 D C 1.442 177.294 176.300 -0.746 0.000 1.074 96 D CA -0.468 53.313 54.000 -0.365 0.000 0.838 96 D CB 0.970 41.704 40.800 -0.111 0.000 1.067 96 D HN 0.665 nan 8.370 nan 0.000 0.511 97 R N 2.392 122.250 120.500 -1.069 0.000 2.328 97 R HA -0.050 4.255 4.340 -0.058 0.000 0.207 97 R C -0.282 175.831 176.300 -0.312 0.000 1.056 97 R CA 0.731 56.228 56.100 -1.004 0.000 1.016 97 R CB 0.140 29.875 30.300 -0.942 0.000 0.872 97 R HN 0.159 nan 8.270 nan 0.000 0.471 98 D N 0.355 120.621 120.400 -0.222 0.000 2.339 98 D HA 0.174 4.780 4.640 -0.058 0.000 0.217 98 D C 0.526 176.805 176.300 -0.034 0.000 1.050 98 D CA 0.531 54.479 54.000 -0.086 0.000 0.856 98 D CB 0.309 41.065 40.800 -0.074 0.000 0.922 98 D HN 0.305 nan 8.370 nan 0.000 0.518 99 M N 0.000 119.582 119.600 -0.030 0.000 2.572 99 M HA 0.000 4.445 4.480 -0.058 0.000 0.227 99 M CA 0.000 55.321 55.300 0.034 0.000 0.988 99 M CB 0.000 32.619 32.600 0.031 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411