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 1s7q_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 0.000 176.148 176.117 0.052 0.000 1.063 1 I CA 0.000 61.299 61.300 -0.001 0.000 1.566 1 I CB 0.000 37.976 38.000 -0.040 0.000 1.214 2 Q N 2.958 122.809 119.800 0.084 0.000 2.285 2 Q HA 0.664 5.004 4.340 -0.000 0.000 0.269 2 Q C -1.767 174.337 176.000 0.174 0.000 1.030 2 Q CA -0.779 55.114 55.803 0.150 0.000 0.788 2 Q CB 2.091 30.890 28.738 0.100 0.000 1.266 2 Q HN 0.711 nan 8.270 nan 0.000 0.438 3 K N 2.088 122.650 120.400 0.269 0.000 2.426 3 K HA 0.434 4.754 4.320 -0.000 0.000 0.254 3 K C -1.142 175.622 176.600 0.273 0.000 0.936 3 K CA -0.665 55.760 56.287 0.230 0.000 0.801 3 K CB 2.166 34.796 32.500 0.217 0.000 1.139 3 K HN 0.484 nan 8.250 nan 0.000 0.424 4 T N 4.916 119.580 114.554 0.183 0.000 2.851 4 T HA 0.183 4.533 4.350 -0.000 0.000 0.298 4 T C -2.231 172.513 174.700 0.073 0.000 0.977 4 T CA -1.248 60.944 62.100 0.154 0.000 1.126 4 T CB 0.467 69.396 68.868 0.101 0.000 0.916 4 T HN 0.349 nan 8.240 nan 0.000 0.529 5 P HA 0.088 nan 4.420 nan 0.000 0.268 5 P C -0.621 176.641 177.300 -0.063 0.000 1.205 5 P CA -0.432 62.616 63.100 -0.086 0.000 0.771 5 P CB 0.610 32.104 31.700 -0.344 0.000 0.858 6 Q N 2.304 122.062 119.800 -0.069 0.000 2.256 6 Q HA 0.478 4.818 4.340 -0.000 0.000 0.254 6 Q C -0.078 175.880 176.000 -0.070 0.000 0.916 6 Q CA -0.368 55.400 55.803 -0.058 0.000 0.932 6 Q CB 1.346 30.048 28.738 -0.059 0.000 1.207 6 Q HN 0.469 nan 8.270 nan 0.000 0.426 7 I N 2.266 122.818 120.570 -0.031 0.000 2.418 7 I HA 0.266 4.436 4.170 -0.000 0.000 0.287 7 I C -0.314 175.840 176.117 0.061 0.000 1.008 7 I CA -0.416 60.876 61.300 -0.014 0.000 1.104 7 I CB 1.573 39.543 38.000 -0.049 0.000 1.264 7 I HN 0.302 nan 8.210 nan 0.000 0.438 8 Q N 5.239 125.125 119.800 0.142 0.000 2.337 8 Q HA 0.688 5.028 4.340 -0.000 0.000 0.270 8 Q C -1.359 174.822 176.000 0.301 0.000 1.043 8 Q CA -0.792 55.167 55.803 0.261 0.000 0.794 8 Q CB 3.496 32.443 28.738 0.348 0.000 1.281 8 Q HN 0.394 nan 8.270 nan 0.000 0.446 9 V N 3.574 123.662 119.914 0.290 0.000 2.487 9 V HA 0.661 4.781 4.120 -0.000 0.000 0.298 9 V C -1.205 175.085 176.094 0.327 0.000 1.028 9 V CA -0.737 61.643 62.300 0.134 0.000 0.860 9 V CB 0.707 32.601 31.823 0.118 0.000 0.991 9 V HN 0.756 nan 8.190 nan 0.000 0.427 10 Y N 1.509 121.836 120.300 0.045 0.000 2.604 10 Y HA 0.721 5.271 4.550 0.000 0.000 0.331 10 Y C -0.327 175.526 175.900 -0.079 0.000 1.158 10 Y CA -1.122 57.051 58.100 0.121 0.000 1.056 10 Y CB 0.998 39.528 38.460 0.117 0.000 1.330 10 Y HN 0.565 nan 8.280 nan 0.000 0.457 11 S N 1.154 116.972 115.700 0.196 0.000 2.617 11 S HA 0.444 4.914 4.470 -0.000 0.000 0.283 11 S C 0.814 175.502 174.600 0.146 0.000 1.189 11 S CA -0.496 57.745 58.200 0.067 0.000 1.036 11 S CB 2.087 65.437 63.200 0.250 0.000 1.014 11 S HN 0.992 nan 8.310 nan 0.000 0.522 12 R N 1.106 121.606 120.500 0.000 0.000 2.073 12 R HA -0.035 4.305 4.340 -0.000 0.000 0.234 12 R C 0.263 176.430 176.300 -0.221 0.000 1.134 12 R CA 1.669 57.680 56.100 -0.147 0.000 0.952 12 R CB -0.486 29.614 30.300 -0.334 0.000 0.850 12 R HN 0.822 nan 8.270 nan 0.000 0.433 13 H N -0.619 118.515 119.070 0.107 0.000 2.616 13 H HA 0.387 4.943 4.556 -0.000 0.000 0.353 13 H C -2.281 173.131 175.328 0.140 0.000 1.170 13 H CA -3.014 53.089 56.048 0.093 0.000 1.212 13 H CB 1.003 30.796 29.762 0.051 0.000 1.653 13 H HN 0.004 nan 8.280 nan 0.000 0.537 14 P HA 0.012 nan 4.420 nan 0.000 0.264 14 P C -2.350 175.074 177.300 0.207 0.000 1.193 14 P CA -0.760 62.462 63.100 0.203 0.000 0.763 14 P CB -0.260 31.518 31.700 0.130 0.000 0.810 15 P HA 0.146 nan 4.420 nan 0.000 0.276 15 P C -0.644 176.733 177.300 0.128 0.000 1.235 15 P CA 0.220 63.471 63.100 0.251 0.000 0.772 15 P CB 1.021 32.984 31.700 0.438 0.000 0.871 16 E N 2.206 122.451 120.200 0.074 0.000 2.224 16 E HA 0.238 4.588 4.350 -0.000 0.000 0.265 16 E C -0.517 176.094 176.600 0.018 0.000 0.878 16 E CA -0.778 55.644 56.400 0.037 0.000 0.759 16 E CB 1.490 31.197 29.700 0.012 0.000 1.164 16 E HN 0.422 nan 8.360 nan 0.000 0.414 17 N N 0.960 119.678 118.700 0.031 0.000 2.412 17 N HA 0.104 4.844 4.740 -0.000 0.000 0.254 17 N C 0.979 176.490 175.510 0.002 0.000 1.232 17 N CA 0.992 54.059 53.050 0.029 0.000 0.880 17 N CB 0.454 38.966 38.487 0.042 0.000 1.076 17 N HN 0.833 nan 8.380 nan 0.000 0.458 18 G N 1.135 109.928 108.800 -0.011 0.000 2.205 18 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.261 18 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.261 18 G C 0.144 175.019 174.900 -0.042 0.000 0.980 18 G CA 0.298 45.386 45.100 -0.020 0.000 0.632 18 G HN 0.595 nan 8.290 nan 0.000 0.533 19 K N 1.524 121.887 120.400 -0.063 0.000 2.213 19 K HA 0.609 4.929 4.320 -0.000 0.000 0.270 19 K C -2.438 174.090 176.600 -0.119 0.000 1.002 19 K CA -2.246 53.999 56.287 -0.070 0.000 0.868 19 K CB 1.507 33.975 32.500 -0.053 0.000 1.093 19 K HN -0.000 nan 8.250 nan 0.000 0.454 20 P HA 0.064 nan 4.420 nan 0.000 0.266 20 P C -1.032 176.217 177.300 -0.085 0.000 1.195 20 P CA -0.113 62.923 63.100 -0.106 0.000 0.768 20 P CB 0.617 32.293 31.700 -0.039 0.000 0.838 21 N N 1.557 120.170 118.700 -0.145 0.000 3.243 21 N HA 0.502 5.242 4.740 -0.000 0.000 0.280 21 N C -1.687 173.873 175.510 0.083 0.000 1.545 21 N CA -0.531 52.486 53.050 -0.055 0.000 0.854 21 N CB 1.235 39.566 38.487 -0.260 0.000 1.612 21 N HN 0.116 nan 8.380 nan 0.000 0.577 22 I N 1.583 122.241 120.570 0.146 0.000 2.498 22 I HA 0.353 4.523 4.170 -0.000 0.000 0.290 22 I C -0.832 175.275 176.117 -0.015 0.000 1.032 22 I CA -0.827 60.542 61.300 0.115 0.000 1.073 22 I CB 2.223 40.210 38.000 -0.022 0.000 1.251 22 I HN 0.307 nan 8.210 nan 0.000 0.426 23 L N 7.341 128.334 121.223 -0.383 0.000 2.307 23 L HA 0.518 4.858 4.340 -0.000 0.000 0.282 23 L C -0.576 175.958 176.870 -0.561 0.000 1.051 23 L CA 0.054 54.384 54.840 -0.849 0.000 0.804 23 L CB 0.861 41.947 42.059 -1.622 0.000 1.197 23 L HN 0.512 nan 8.230 nan 0.000 0.431 24 N N 3.150 121.452 118.700 -0.663 0.000 2.269 24 N HA 0.392 5.132 4.740 -0.000 0.000 0.304 24 N C -1.615 173.519 175.510 -0.626 0.000 1.072 24 N CA -0.379 52.275 53.050 -0.659 0.000 0.802 24 N CB 2.118 39.950 38.487 -1.093 0.000 1.348 24 N HN 0.561 nan 8.380 nan 0.000 0.484 25 c N 3.499 121.899 118.600 -0.333 0.000 2.356 25 c HA 0.400 4.970 4.570 -0.000 0.000 0.324 25 c C -1.056 173.061 174.090 0.045 0.000 1.167 25 c CA -0.646 55.590 56.329 -0.157 0.000 1.420 25 c CB -1.275 41.160 42.510 -0.126 0.000 2.036 25 c HN 0.650 nan 8.230 nan 0.000 0.435 26 Y N 5.310 125.610 120.300 0.001 0.000 2.335 26 Y HA 0.649 5.199 4.550 -0.000 0.000 0.339 26 Y C -0.415 175.532 175.900 0.078 0.000 0.987 26 Y CA -0.592 57.577 58.100 0.115 0.000 1.140 26 Y CB 1.424 40.055 38.460 0.286 0.000 1.173 26 Y HN 0.509 nan 8.280 nan 0.000 0.486 27 V N 6.458 126.351 119.914 -0.035 0.000 2.378 27 V HA 0.535 4.655 4.120 -0.000 0.000 0.288 27 V C -0.158 175.841 176.094 -0.158 0.000 1.016 27 V CA -0.437 61.789 62.300 -0.123 0.000 0.840 27 V CB 1.334 33.066 31.823 -0.152 0.000 0.994 27 V HN 0.877 nan 8.190 nan 0.000 0.431 28 T N 0.995 115.388 114.554 -0.268 0.000 2.883 28 T HA 0.593 4.943 4.350 -0.000 0.000 0.296 28 T C -0.280 174.188 174.700 -0.386 0.000 1.117 28 T CA -0.609 61.096 62.100 -0.657 0.000 1.006 28 T CB 1.912 70.108 68.868 -1.120 0.000 1.191 28 T HN 0.611 nan 8.240 nan 0.000 0.508 29 Q N -0.064 119.329 119.800 -0.678 0.000 2.487 29 Q HA -0.153 4.187 4.340 -0.000 0.000 0.279 29 Q C -0.856 175.155 176.000 0.019 0.000 1.228 29 Q CA 0.663 56.325 55.803 -0.235 0.000 0.873 29 Q CB -2.260 26.393 28.738 -0.142 0.000 1.260 29 Q HN 0.733 nan 8.270 nan 0.000 0.471 30 F N -2.231 117.687 119.950 -0.053 0.000 2.538 30 F HA 0.894 5.422 4.527 0.000 0.000 0.325 30 F C -0.159 175.777 175.800 0.226 0.000 1.066 30 F CA -1.086 56.905 58.000 -0.015 0.000 0.946 30 F CB 1.595 40.388 39.000 -0.345 0.000 1.199 30 F HN 0.011 nan 8.300 nan 0.000 0.473 31 H N 1.524 120.834 119.070 0.400 0.000 3.086 31 H HA 0.356 4.912 4.556 -0.000 0.000 0.353 31 H C -3.046 172.557 175.328 0.458 0.000 1.134 31 H CA -1.470 54.819 56.048 0.401 0.000 1.248 31 H CB 3.243 33.164 29.762 0.266 0.000 1.878 31 H HN 0.490 nan 8.280 nan 0.000 0.527 32 P HA 0.169 nan 4.420 nan 0.000 0.277 32 P C -2.255 175.129 177.300 0.139 0.000 1.271 32 P CA -1.295 61.962 63.100 0.261 0.000 0.795 32 P CB 1.032 32.858 31.700 0.210 0.000 1.101 33 P HA -0.087 nan 4.420 nan 0.000 0.225 33 P C 0.525 177.800 177.300 -0.043 0.000 1.156 33 P CA 1.127 63.878 63.100 -0.581 0.000 0.787 33 P CB -0.394 30.594 31.700 -1.187 0.000 0.802 34 H N 0.648 119.700 119.070 -0.030 0.000 3.070 34 H HA 0.346 4.902 4.556 -0.000 0.000 0.313 34 H C -0.193 175.183 175.328 0.080 0.000 0.997 34 H CA 0.636 56.688 56.048 0.007 0.000 1.438 34 H CB -0.503 29.252 29.762 -0.011 0.000 1.455 34 H HN -0.015 nan 8.280 nan 0.000 0.575 35 I N 3.558 123.824 120.570 -0.507 0.000 2.908 35 I HA 0.224 4.393 4.170 -0.000 0.000 0.300 35 I C -1.446 174.411 176.117 -0.434 0.000 1.385 35 I CA -0.645 60.404 61.300 -0.418 0.000 1.004 35 I CB 1.857 39.555 38.000 -0.503 0.000 1.309 35 I HN 0.673 nan 8.210 nan 0.000 0.449 36 E N 6.809 126.817 120.200 -0.320 0.000 2.176 36 E HA 0.595 4.945 4.350 -0.000 0.000 0.267 36 E C -1.671 174.814 176.600 -0.192 0.000 0.893 36 E CA -0.616 55.650 56.400 -0.223 0.000 0.761 36 E CB 1.656 31.257 29.700 -0.164 0.000 1.133 36 E HN 0.459 nan 8.360 nan 0.000 0.409 37 I N 4.052 124.526 120.570 -0.160 0.000 2.439 37 I HA 0.237 4.407 4.170 -0.000 0.000 0.285 37 I C -0.622 175.429 176.117 -0.110 0.000 1.021 37 I CA -0.524 60.690 61.300 -0.144 0.000 1.091 37 I CB 1.808 39.724 38.000 -0.141 0.000 1.242 37 I HN 0.382 nan 8.210 nan 0.000 0.439 38 Q N 6.649 126.387 119.800 -0.104 0.000 2.353 38 Q HA 0.641 4.981 4.340 -0.000 0.000 0.268 38 Q C -1.045 174.900 176.000 -0.091 0.000 1.045 38 Q CA -0.796 54.955 55.803 -0.087 0.000 0.811 38 Q CB 3.286 31.980 28.738 -0.073 0.000 1.305 38 Q HN 0.553 nan 8.270 nan 0.000 0.447 39 M N 3.091 122.640 119.600 -0.086 0.000 2.318 39 M HA 0.498 4.978 4.480 -0.000 0.000 0.347 39 M C -0.867 175.404 176.300 -0.049 0.000 1.175 39 M CA -0.421 54.828 55.300 -0.085 0.000 1.075 39 M CB 0.903 33.435 32.600 -0.113 0.000 1.614 39 M HN 0.378 nan 8.290 nan 0.000 0.456 40 L N 2.528 123.735 121.223 -0.026 0.000 2.386 40 L HA 0.592 4.932 4.340 -0.000 0.000 0.271 40 L C -0.484 176.387 176.870 0.002 0.000 0.993 40 L CA -0.749 54.082 54.840 -0.014 0.000 0.819 40 L CB 2.089 44.131 42.059 -0.028 0.000 1.294 40 L HN 0.623 nan 8.230 nan 0.000 0.414 41 K N 3.099 123.467 120.400 -0.053 0.000 2.394 41 K HA 0.306 4.626 4.320 -0.000 0.000 0.260 41 K C -0.396 176.099 176.600 -0.175 0.000 0.967 41 K CA -0.470 55.675 56.287 -0.237 0.000 0.855 41 K CB 0.716 33.123 32.500 -0.155 0.000 1.101 41 K HN 0.663 nan 8.250 nan 0.000 0.433 42 N N 3.203 121.785 118.700 -0.196 0.000 2.721 42 N HA -0.219 4.521 4.740 -0.000 0.000 0.249 42 N C 0.536 176.025 175.510 -0.035 0.000 1.072 42 N CA 1.522 54.517 53.050 -0.092 0.000 0.710 42 N CB -1.275 37.159 38.487 -0.088 0.000 0.993 42 N HN 1.111 nan 8.380 nan 0.000 0.547 43 G N -1.098 107.694 108.800 -0.014 0.000 2.179 43 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.260 43 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.260 43 G C 0.006 174.901 174.900 -0.008 0.000 0.977 43 G CA 0.877 45.980 45.100 0.006 0.000 0.641 43 G HN 0.663 nan 8.290 nan 0.000 0.533 44 K N 0.846 121.234 120.400 -0.020 0.000 2.182 44 K HA 0.495 4.814 4.320 -0.000 0.000 0.262 44 K C 0.578 177.167 176.600 -0.019 0.000 0.957 44 K CA -0.859 55.418 56.287 -0.017 0.000 0.842 44 K CB 0.765 33.256 32.500 -0.015 0.000 1.099 44 K HN 0.125 nan 8.250 nan 0.000 0.438 45 K N 4.611 125.000 120.400 -0.018 0.000 2.511 45 K HA -0.034 4.286 4.320 -0.000 0.000 0.280 45 K C -0.457 176.134 176.600 -0.014 0.000 1.008 45 K CA 0.193 56.467 56.287 -0.022 0.000 1.050 45 K CB 0.255 32.741 32.500 -0.024 0.000 0.889 45 K HN 0.525 nan 8.250 nan 0.000 0.484 46 I N 8.396 128.957 120.570 -0.014 0.000 2.396 46 I HA 0.066 4.236 4.170 -0.000 0.000 0.289 46 I C -1.009 175.096 176.117 -0.020 0.000 1.056 46 I CA -1.774 59.523 61.300 -0.004 0.000 1.365 46 I CB 1.286 39.287 38.000 0.001 0.000 1.407 46 I HN 0.693 nan 8.210 nan 0.000 0.509 47 P HA -0.145 nan 4.420 nan 0.000 0.218 47 P C 0.764 178.045 177.300 -0.031 0.000 1.152 47 P CA 1.136 64.224 63.100 -0.020 0.000 0.826 47 P CB 0.061 31.755 31.700 -0.010 0.000 0.790 48 K N 0.449 120.829 120.400 -0.033 0.000 2.596 48 K HA 0.200 4.520 4.320 -0.000 0.000 0.211 48 K C -0.198 176.354 176.600 -0.081 0.000 1.046 48 K CA -0.215 56.045 56.287 -0.046 0.000 1.202 48 K CB -0.238 32.243 32.500 -0.032 0.000 0.925 48 K HN -0.163 nan 8.250 nan 0.000 0.486 49 V N 2.805 122.663 119.914 -0.093 0.000 2.529 49 V HA -0.019 4.100 4.120 -0.000 0.000 0.292 49 V C 0.145 176.130 176.094 -0.181 0.000 1.028 49 V CA 0.161 62.376 62.300 -0.141 0.000 1.074 49 V CB 0.432 32.183 31.823 -0.121 0.000 0.958 49 V HN 0.406 nan 8.190 nan 0.000 0.481 50 E N 5.330 125.339 120.200 -0.318 0.000 2.227 50 E HA 0.399 4.749 4.350 -0.000 0.000 0.282 50 E C -0.597 175.818 176.600 -0.307 0.000 1.015 50 E CA -0.656 55.528 56.400 -0.361 0.000 0.823 50 E CB 1.037 30.390 29.700 -0.579 0.000 1.081 50 E HN 0.442 nan 8.360 nan 0.000 0.396 51 M N 2.348 121.873 119.600 -0.124 0.000 2.209 51 M HA 0.339 4.818 4.480 -0.000 0.000 0.355 51 M C -0.081 176.251 176.300 0.054 0.000 1.171 51 M CA -0.405 54.886 55.300 -0.015 0.000 1.069 51 M CB 0.748 33.352 32.600 0.008 0.000 1.622 51 M HN 0.634 nan 8.290 nan 0.000 0.459 52 S N 0.587 116.372 115.700 0.141 0.000 2.672 52 S HA 0.517 4.987 4.470 -0.000 0.000 0.271 52 S C -0.700 174.001 174.600 0.167 0.000 1.171 52 S CA -0.811 57.486 58.200 0.160 0.000 0.817 52 S CB 1.734 65.080 63.200 0.243 0.000 1.150 52 S HN 0.800 nan 8.310 nan 0.000 0.478 53 D N 0.109 120.584 120.400 0.125 0.000 2.772 53 D HA -0.169 4.471 4.640 -0.000 0.000 0.233 53 D C -0.128 176.286 176.300 0.190 0.000 1.143 53 D CA 1.002 55.079 54.000 0.128 0.000 0.700 53 D CB -1.001 39.869 40.800 0.116 0.000 1.076 53 D HN 0.747 nan 8.370 nan 0.000 0.430 54 M N 1.144 120.837 119.600 0.155 0.000 2.217 54 M HA 0.158 4.638 4.480 -0.000 0.000 0.352 54 M C 0.314 176.656 176.300 0.071 0.000 1.376 54 M CA 0.559 55.967 55.300 0.180 0.000 1.107 54 M CB 0.593 33.303 32.600 0.185 0.000 1.723 54 M HN 0.178 nan 8.290 nan 0.000 0.461 55 S N 3.989 119.731 115.700 0.071 0.000 2.688 55 S HA 0.827 5.297 4.470 -0.000 0.000 0.275 55 S C -1.249 173.276 174.600 -0.124 0.000 1.175 55 S CA -0.979 57.099 58.200 -0.202 0.000 0.818 55 S CB 1.287 64.368 63.200 -0.199 0.000 1.157 55 S HN 0.630 nan 8.310 nan 0.000 0.482 56 F N 1.072 120.913 119.950 -0.181 0.000 2.577 56 F HA 0.815 5.341 4.527 -0.000 0.000 0.318 56 F C 0.734 176.312 175.800 -0.370 0.000 1.065 56 F CA -0.930 56.905 58.000 -0.275 0.000 0.929 56 F CB 1.372 40.198 39.000 -0.290 0.000 1.237 56 F HN 0.847 nan 8.300 nan 0.000 0.468 57 S N 0.247 115.863 115.700 -0.141 0.000 2.671 57 S HA 0.365 4.835 4.470 -0.000 0.000 0.272 57 S C 0.894 175.307 174.600 -0.312 0.000 1.174 57 S CA -0.762 57.284 58.200 -0.257 0.000 1.004 57 S CB 1.063 64.196 63.200 -0.112 0.000 1.077 57 S HN 0.679 nan 8.310 nan 0.000 0.553 58 K N 0.605 120.818 120.400 -0.312 0.000 2.147 58 K HA -0.114 4.205 4.320 -0.000 0.000 0.205 58 K C 0.930 177.210 176.600 -0.533 0.000 1.049 58 K CA 1.582 57.612 56.287 -0.427 0.000 0.936 58 K CB -0.411 31.933 32.500 -0.260 0.000 0.722 58 K HN 0.816 nan 8.250 nan 0.000 0.446 59 D N -1.662 118.563 120.400 -0.292 0.000 2.319 59 D HA -0.119 4.521 4.640 -0.000 0.000 0.230 59 D C -0.171 176.122 176.300 -0.011 0.000 1.094 59 D CA -0.109 53.801 54.000 -0.150 0.000 0.856 59 D CB -0.488 40.303 40.800 -0.015 0.000 0.915 59 D HN 0.298 nan 8.370 nan 0.000 0.517 60 W N 0.112 121.378 121.300 -0.058 0.000 2.062 60 W HA -0.291 4.369 4.660 -0.000 0.000 0.257 60 W C 0.437 176.847 176.519 -0.182 0.000 1.024 60 W CA 0.470 57.709 57.345 -0.176 0.000 0.471 60 W CB -2.476 26.859 29.460 -0.207 0.000 2.039 60 W HN 0.210 nan 8.180 nan 0.000 1.321 61 S N 0.612 116.392 115.700 0.132 0.000 2.562 61 S HA 0.449 4.919 4.470 -0.000 0.000 0.281 61 S C -0.175 174.422 174.600 -0.006 0.000 1.333 61 S CA -0.460 57.820 58.200 0.133 0.000 1.052 61 S CB 0.585 63.876 63.200 0.152 0.000 0.884 61 S HN 0.085 nan 8.310 nan 0.000 0.506 62 F N 1.847 121.631 119.950 -0.277 0.000 2.389 62 F HA 0.490 5.017 4.527 0.000 0.000 0.337 62 F C 0.010 175.548 175.800 -0.436 0.000 1.112 62 F CA -0.241 57.494 58.000 -0.441 0.000 1.192 62 F CB 0.643 38.989 39.000 -1.090 0.000 1.185 62 F HN 0.532 nan 8.300 nan 0.000 0.552 63 Y N 3.070 123.323 120.300 -0.077 0.000 2.477 63 Y HA 0.713 5.263 4.550 0.000 0.000 0.347 63 Y C -0.416 175.576 175.900 0.154 0.000 0.981 63 Y CA -1.432 56.649 58.100 -0.031 0.000 1.033 63 Y CB 2.049 40.473 38.460 -0.060 0.000 1.245 63 Y HN 0.437 nan 8.280 nan 0.000 0.455 64 I N 3.025 123.784 120.570 0.316 0.000 2.842 64 I HA 0.411 4.581 4.170 -0.000 0.000 0.297 64 I C -2.190 174.173 176.117 0.409 0.000 1.380 64 I CA -0.963 60.554 61.300 0.361 0.000 1.018 64 I CB 1.933 40.120 38.000 0.312 0.000 1.311 64 I HN 0.537 nan 8.210 nan 0.000 0.439 65 L N 6.841 128.303 121.223 0.397 0.000 2.296 65 L HA 0.851 5.191 4.340 -0.000 0.000 0.286 65 L C -0.486 176.510 176.870 0.210 0.000 1.023 65 L CA -0.009 55.037 54.840 0.343 0.000 0.812 65 L CB 1.400 43.596 42.059 0.229 0.000 1.223 65 L HN 0.624 nan 8.230 nan 0.000 0.421 66 A N 3.893 126.784 122.820 0.119 0.000 2.305 66 A HA 0.763 5.083 4.320 -0.000 0.000 0.322 66 A C -1.163 176.437 177.584 0.026 0.000 1.187 66 A CA -0.248 51.801 52.037 0.021 0.000 0.825 66 A CB 0.277 19.248 19.000 -0.048 0.000 1.164 66 A HN 1.004 nan 8.150 nan 0.000 0.498 67 H N -1.364 117.633 119.070 -0.122 0.000 3.037 67 H HA 0.847 5.402 4.556 -0.000 0.000 0.355 67 H C -0.837 174.404 175.328 -0.145 0.000 1.263 67 H CA -0.325 55.618 56.048 -0.175 0.000 1.129 67 H CB 1.761 31.424 29.762 -0.165 0.000 1.861 67 H HN 0.574 nan 8.280 nan 0.000 0.546 68 T N 0.646 115.145 114.554 -0.091 0.000 2.982 68 T HA 0.210 4.560 4.350 -0.000 0.000 0.321 68 T C -1.134 173.557 174.700 -0.015 0.000 1.229 68 T CA -0.798 61.243 62.100 -0.097 0.000 1.044 68 T CB 1.424 70.211 68.868 -0.136 0.000 1.184 68 T HN 0.743 nan 8.240 nan 0.000 0.477 69 E N 2.536 122.762 120.200 0.043 0.000 2.414 69 E HA 0.434 4.784 4.350 -0.000 0.000 0.263 69 E C -0.641 176.068 176.600 0.181 0.000 1.000 69 E CA 0.252 56.713 56.400 0.101 0.000 0.914 69 E CB 0.378 30.116 29.700 0.063 0.000 0.948 69 E HN 0.446 nan 8.360 nan 0.000 0.444 70 F N -1.027 118.854 119.950 -0.115 0.000 2.678 70 F HA 0.398 4.924 4.527 -0.000 0.000 0.308 70 F C -1.280 174.471 175.800 -0.083 0.000 1.118 70 F CA -1.157 56.771 58.000 -0.121 0.000 0.959 70 F CB 1.227 40.059 39.000 -0.280 0.000 1.305 70 F HN 0.047 nan 8.300 nan 0.000 0.443 71 T N 4.576 118.981 114.554 -0.248 0.000 2.893 71 T HA 0.469 4.819 4.350 -0.000 0.000 0.324 71 T C -2.779 171.776 174.700 -0.241 0.000 1.082 71 T CA -1.134 60.771 62.100 -0.325 0.000 0.983 71 T CB 1.113 69.919 68.868 -0.102 0.000 1.005 71 T HN 0.454 nan 8.240 nan 0.000 0.475 72 P HA 0.299 nan 4.420 nan 0.000 0.269 72 P C -0.355 177.012 177.300 0.112 0.000 1.209 72 P CA -0.153 62.966 63.100 0.030 0.000 0.776 72 P CB 0.742 32.497 31.700 0.092 0.000 0.876 73 T N 0.888 115.572 114.554 0.217 0.000 2.916 73 T HA 0.147 4.497 4.350 -0.000 0.000 0.292 73 T C 1.091 175.886 174.700 0.158 0.000 1.055 73 T CA -0.170 62.016 62.100 0.143 0.000 1.009 73 T CB 1.882 70.825 68.868 0.124 0.000 1.118 73 T HN 0.322 nan 8.240 nan 0.000 0.497 74 E N 0.511 120.772 120.200 0.102 0.000 2.204 74 E HA -0.097 4.253 4.350 -0.000 0.000 0.194 74 E C 2.078 178.730 176.600 0.086 0.000 0.989 74 E CA 1.737 58.190 56.400 0.088 0.000 0.824 74 E CB 0.075 29.805 29.700 0.051 0.000 0.756 74 E HN 0.737 nan 8.360 nan 0.000 0.477 75 T N -1.919 112.681 114.554 0.077 0.000 3.043 75 T HA 0.002 4.352 4.350 -0.000 0.000 0.263 75 T C 0.394 175.129 174.700 0.059 0.000 1.094 75 T CA 0.014 62.147 62.100 0.055 0.000 1.127 75 T CB -0.047 68.842 68.868 0.034 0.000 0.905 75 T HN -0.134 nan 8.240 nan 0.000 0.490 76 D N 2.489 122.947 120.400 0.096 0.000 2.389 76 D HA 0.313 4.953 4.640 -0.000 0.000 0.247 76 D C -0.351 175.984 176.300 0.057 0.000 1.128 76 D CA 0.387 54.403 54.000 0.027 0.000 0.884 76 D CB 1.395 42.233 40.800 0.064 0.000 1.194 76 D HN 0.195 nan 8.370 nan 0.000 0.441 77 T N 2.123 116.620 114.554 -0.095 0.000 2.823 77 T HA 0.449 4.799 4.350 -0.000 0.000 0.279 77 T C -0.639 173.979 174.700 -0.136 0.000 0.998 77 T CA -0.457 61.666 62.100 0.038 0.000 0.994 77 T CB 0.595 69.494 68.868 0.052 0.000 0.960 77 T HN 0.131 nan 8.240 nan 0.000 0.448 78 Y N 0.666 121.147 120.300 0.303 0.000 2.536 78 Y HA 0.742 5.292 4.550 0.001 0.000 0.347 78 Y C 0.171 176.174 175.900 0.171 0.000 1.000 78 Y CA -0.923 57.278 58.100 0.169 0.000 1.051 78 Y CB 2.090 40.564 38.460 0.023 0.000 1.259 78 Y HN 0.861 nan 8.280 nan 0.000 0.468 79 A N 0.519 123.438 122.820 0.166 0.000 2.610 79 A HA 0.699 5.019 4.320 -0.000 0.000 0.291 79 A C -1.962 175.564 177.584 -0.096 0.000 1.086 79 A CA -0.735 51.284 52.037 -0.030 0.000 0.677 79 A CB 1.264 20.136 19.000 -0.212 0.000 1.278 79 A HN 0.827 nan 8.150 nan 0.000 0.414 80 c N 0.940 119.441 118.600 -0.166 0.000 2.364 80 c HA 0.829 5.399 4.570 -0.000 0.000 0.324 80 c C -0.201 173.786 174.090 -0.171 0.000 1.234 80 c CA -0.431 55.810 56.329 -0.146 0.000 1.417 80 c CB 0.395 42.831 42.510 -0.124 0.000 2.101 80 c HN 0.906 nan 8.230 nan 0.000 0.466 81 R N 4.757 125.171 120.500 -0.144 0.000 2.437 81 R HA 0.816 5.155 4.340 -0.000 0.000 0.310 81 R C -1.766 174.460 176.300 -0.123 0.000 0.955 81 R CA -0.330 55.690 56.100 -0.134 0.000 0.851 81 R CB 1.510 31.744 30.300 -0.110 0.000 1.161 81 R HN 0.616 nan 8.270 nan 0.000 0.446 82 V N 4.602 124.442 119.914 -0.124 0.000 2.588 82 V HA 0.412 4.532 4.120 -0.000 0.000 0.304 82 V C -0.685 175.342 176.094 -0.113 0.000 1.042 82 V CA -0.894 61.318 62.300 -0.146 0.000 0.877 82 V CB 2.049 33.761 31.823 -0.186 0.000 0.996 82 V HN 0.742 nan 8.190 nan 0.000 0.425 83 K N 3.974 124.306 120.400 -0.114 0.000 2.323 83 K HA 0.626 4.946 4.320 -0.000 0.000 0.259 83 K C -0.990 175.587 176.600 -0.038 0.000 0.947 83 K CA -0.679 55.568 56.287 -0.067 0.000 0.819 83 K CB 1.831 34.294 32.500 -0.062 0.000 1.109 83 K HN 0.838 nan 8.250 nan 0.000 0.429 84 H N 1.438 120.431 119.070 -0.128 0.000 3.046 84 H HA 0.084 4.639 4.556 -0.000 0.000 0.361 84 H C -0.438 174.867 175.328 -0.037 0.000 1.235 84 H CA -0.545 55.433 56.048 -0.116 0.000 1.146 84 H CB 2.230 31.892 29.762 -0.166 0.000 1.859 84 H HN 0.574 nan 8.280 nan 0.000 0.548 85 D N 1.281 121.359 120.400 -0.536 0.000 2.218 85 D HA -0.142 4.498 4.640 -0.000 0.000 0.204 85 D C 1.919 178.081 176.300 -0.230 0.000 0.976 85 D CA 1.663 55.470 54.000 -0.322 0.000 0.853 85 D CB 0.058 40.687 40.800 -0.285 0.000 0.939 85 D HN 0.534 nan 8.370 nan 0.000 0.481 86 S N -1.008 114.538 115.700 -0.256 0.000 2.507 86 S HA -0.042 4.428 4.470 -0.000 0.000 0.235 86 S C 0.872 175.493 174.600 0.036 0.000 0.988 86 S CA 0.263 58.466 58.200 0.006 0.000 0.944 86 S CB -0.081 63.250 63.200 0.218 0.000 0.762 86 S HN 0.104 nan 8.310 nan 0.000 0.526 87 M N 0.472 120.084 119.600 0.021 0.000 2.326 87 M HA 0.575 5.055 4.480 -0.000 0.000 0.306 87 M C 0.977 177.278 176.300 0.002 0.000 1.054 87 M CA -0.367 54.946 55.300 0.023 0.000 0.922 87 M CB 2.152 34.771 32.600 0.033 0.000 1.632 87 M HN 0.106 nan 8.290 nan 0.000 0.436 88 A N 2.512 125.334 122.820 0.004 0.000 1.902 88 A HA -0.039 4.281 4.320 -0.000 0.000 0.217 88 A C 0.586 178.169 177.584 -0.001 0.000 1.181 88 A CA 1.572 53.608 52.037 -0.001 0.000 0.623 88 A CB -0.056 18.946 19.000 0.003 0.000 0.818 88 A HN 0.808 nan 8.150 nan 0.000 0.443 89 E N -1.014 119.187 120.200 0.001 0.000 2.263 89 E HA 0.497 4.847 4.350 -0.000 0.000 0.264 89 E C -2.764 173.832 176.600 -0.006 0.000 0.923 89 E CA -2.407 53.992 56.400 -0.001 0.000 0.802 89 E CB 1.120 30.822 29.700 0.003 0.000 1.228 89 E HN 0.047 nan 8.360 nan 0.000 0.417 90 P HA -0.003 nan 4.420 nan 0.000 0.265 90 P C -1.154 176.129 177.300 -0.028 0.000 1.193 90 P CA 0.131 63.214 63.100 -0.028 0.000 0.765 90 P CB 0.380 32.060 31.700 -0.033 0.000 0.823 91 K N 1.700 122.074 120.400 -0.044 0.000 2.206 91 K HA 0.467 4.787 4.320 -0.000 0.000 0.264 91 K C -0.845 175.703 176.600 -0.087 0.000 0.967 91 K CA -0.365 55.895 56.287 -0.045 0.000 0.844 91 K CB 0.751 33.230 32.500 -0.036 0.000 1.099 91 K HN 0.310 nan 8.250 nan 0.000 0.441 92 T N 2.988 117.478 114.554 -0.107 0.000 2.792 92 T HA 0.348 4.698 4.350 -0.000 0.000 0.280 92 T C -1.080 173.430 174.700 -0.315 0.000 0.990 92 T CA -0.615 61.337 62.100 -0.246 0.000 0.960 92 T CB 1.351 70.030 68.868 -0.314 0.000 0.939 92 T HN 0.273 nan 8.240 nan 0.000 0.439 93 V N 4.307 124.030 119.914 -0.317 0.000 2.417 93 V HA 0.444 4.564 4.120 -0.000 0.000 0.291 93 V C -1.052 174.873 176.094 -0.282 0.000 1.024 93 V CA -0.921 61.265 62.300 -0.190 0.000 0.861 93 V CB 0.977 32.777 31.823 -0.038 0.000 0.985 93 V HN 0.794 nan 8.190 nan 0.000 0.436 94 Y N 2.168 122.528 120.300 0.099 0.000 2.334 94 Y HA 0.350 4.900 4.550 -0.000 0.000 0.328 94 Y C 0.000 176.034 175.900 0.224 0.000 1.130 94 Y CA -0.462 57.725 58.100 0.144 0.000 1.163 94 Y CB 0.898 39.420 38.460 0.104 0.000 1.207 94 Y HN 0.729 nan 8.280 nan 0.000 0.471 95 W N 4.726 126.139 121.300 0.190 0.000 2.308 95 W HA 0.126 4.786 4.660 -0.001 0.000 0.324 95 W C -0.517 176.106 176.519 0.174 0.000 1.387 95 W CA -0.596 56.839 57.345 0.151 0.000 1.250 95 W CB 0.285 29.824 29.460 0.132 0.000 1.257 95 W HN 0.425 nan 8.180 nan 0.000 0.554 96 D N 5.629 125.952 120.400 -0.130 0.000 2.472 96 D HA 0.204 4.844 4.640 -0.000 0.000 0.234 96 D C 1.119 177.099 176.300 -0.532 0.000 1.088 96 D CA -0.315 53.535 54.000 -0.249 0.000 0.882 96 D CB 0.621 41.395 40.800 -0.043 0.000 1.037 96 D HN 0.524 nan 8.370 nan 0.000 0.520 97 R N 1.625 121.629 120.500 -0.826 0.000 2.159 97 R HA -0.074 4.266 4.340 -0.000 0.000 0.237 97 R C 0.395 176.524 176.300 -0.285 0.000 1.131 97 R CA 1.041 56.681 56.100 -0.767 0.000 0.982 97 R CB 0.290 30.194 30.300 -0.660 0.000 0.868 97 R HN 0.385 nan 8.270 nan 0.000 0.453 98 D N -0.256 120.026 120.400 -0.198 0.000 2.349 98 D HA 0.021 4.661 4.640 -0.000 0.000 0.214 98 D C 0.761 177.031 176.300 -0.050 0.000 1.063 98 D CA 0.045 53.989 54.000 -0.094 0.000 0.847 98 D CB 0.197 40.950 40.800 -0.077 0.000 0.933 98 D HN 0.192 nan 8.370 nan 0.000 0.513 99 M N 0.000 119.572 119.600 -0.047 0.000 2.572 99 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 99 M CA 0.000 55.301 55.300 0.001 0.000 0.988 99 M CB 0.000 32.620 32.600 0.033 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411