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 2bst_1_B DATA FIRST_RESID 0 DATA SEQUENCE MIQRTPKIQV YSRHPAENGK SNFLNcYVSG FHPSDIEVDL LKNGERIEKV DATA SEQUENCE EHSDLSFSKD WSFYLLYYTE FTPTEKDEYA cRVNHVTLSQ PKIVKWDRDM 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.312 176.300 0.020 0.000 1.140 0 M CA 0.000 55.306 55.300 0.009 0.000 0.988 0 M CB 0.000 32.614 32.600 0.024 0.000 1.302 1 I N 0.443 121.017 120.570 0.007 0.000 2.581 1 I HA 0.576 4.746 4.170 0.000 0.000 0.288 1 I C -0.472 175.700 176.117 0.091 0.000 1.047 1 I CA -0.182 61.128 61.300 0.018 0.000 1.374 1 I CB 1.077 39.050 38.000 -0.044 0.000 1.423 1 I HN 0.674 nan 8.210 nan 0.000 0.549 2 Q N 5.586 125.455 119.800 0.115 0.000 2.269 2 Q HA 0.481 4.821 4.340 0.000 0.000 0.263 2 Q C -1.452 174.663 176.000 0.191 0.000 0.983 2 Q CA -0.676 55.245 55.803 0.197 0.000 0.777 2 Q CB 2.600 31.441 28.738 0.171 0.000 1.273 2 Q HN 0.684 nan 8.270 nan 0.000 0.440 3 R N 1.222 121.869 120.500 0.245 0.000 2.343 3 R HA 0.415 4.755 4.340 0.000 0.000 0.320 3 R C -0.434 175.955 176.300 0.148 0.000 0.956 3 R CA -0.557 55.650 56.100 0.177 0.000 0.836 3 R CB 1.389 31.785 30.300 0.159 0.000 1.151 3 R HN 0.412 nan 8.270 nan 0.000 0.450 4 T N 4.411 119.016 114.554 0.085 0.000 2.932 4 T HA 0.117 4.467 4.350 0.000 0.000 0.312 4 T C -1.858 172.822 174.700 -0.033 0.000 1.071 4 T CA -0.968 61.126 62.100 -0.009 0.000 1.128 4 T CB 0.366 69.252 68.868 0.029 0.000 0.984 4 T HN 0.379 nan 8.240 nan 0.000 0.549 5 P HA 0.280 nan 4.420 nan 0.000 0.279 5 P C -0.690 176.607 177.300 -0.005 0.000 1.239 5 P CA -0.638 62.435 63.100 -0.045 0.000 0.789 5 P CB 0.888 32.379 31.700 -0.349 0.000 0.933 6 K N 2.540 122.977 120.400 0.060 0.000 2.205 6 K HA 0.473 4.793 4.320 0.000 0.000 0.279 6 K C -0.006 176.622 176.600 0.047 0.000 1.027 6 K CA -0.615 55.706 56.287 0.057 0.000 0.932 6 K CB 0.686 33.234 32.500 0.081 0.000 1.032 6 K HN 0.402 nan 8.250 nan 0.000 0.466 7 I N 2.466 123.072 120.570 0.059 0.000 2.509 7 I HA 0.294 4.464 4.170 0.000 0.000 0.293 7 I C -0.421 175.789 176.117 0.155 0.000 1.020 7 I CA -0.640 60.707 61.300 0.078 0.000 1.088 7 I CB 1.635 39.656 38.000 0.034 0.000 1.267 7 I HN 0.577 nan 8.210 nan 0.000 0.430 8 Q N 3.751 123.700 119.800 0.249 0.000 2.274 8 Q HA 0.525 4.865 4.340 0.000 0.000 0.268 8 Q C -1.340 174.917 176.000 0.429 0.000 1.015 8 Q CA -0.581 55.432 55.803 0.350 0.000 0.775 8 Q CB 3.652 32.636 28.738 0.411 0.000 1.256 8 Q HN 0.486 nan 8.270 nan 0.000 0.442 9 V N 5.036 125.177 119.914 0.378 0.000 2.409 9 V HA 0.736 4.856 4.120 0.000 0.000 0.291 9 V C -1.752 174.613 176.094 0.452 0.000 1.020 9 V CA -0.157 62.299 62.300 0.260 0.000 0.848 9 V CB 0.714 32.650 31.823 0.189 0.000 0.990 9 V HN 0.748 nan 8.190 nan 0.000 0.430 10 Y N 2.660 123.050 120.300 0.151 0.000 2.764 10 Y HA 0.837 5.387 4.550 0.000 0.000 0.331 10 Y C -0.415 175.489 175.900 0.006 0.000 1.280 10 Y CA -0.810 57.435 58.100 0.243 0.000 1.065 10 Y CB 0.901 39.484 38.460 0.206 0.000 1.319 10 Y HN 0.613 nan 8.280 nan 0.000 0.453 11 S N 0.284 116.161 115.700 0.295 0.000 2.593 11 S HA 0.460 4.930 4.470 0.000 0.000 0.297 11 S C 0.646 175.377 174.600 0.219 0.000 1.112 11 S CA -0.644 57.632 58.200 0.126 0.000 1.043 11 S CB 2.264 65.663 63.200 0.332 0.000 1.054 11 S HN 1.000 nan 8.310 nan 0.000 0.516 12 R N 0.543 121.100 120.500 0.095 0.000 2.081 12 R HA -0.040 4.300 4.340 0.000 0.000 0.235 12 R C 0.095 176.273 176.300 -0.204 0.000 1.131 12 R CA 1.234 57.278 56.100 -0.093 0.000 0.960 12 R CB -0.136 30.004 30.300 -0.266 0.000 0.856 12 R HN 0.777 nan 8.270 nan 0.000 0.436 13 H N -0.847 118.346 119.070 0.205 0.000 2.771 13 H HA 0.361 4.917 4.556 -0.000 0.000 0.367 13 H C -2.370 173.072 175.328 0.190 0.000 1.172 13 H CA -2.798 53.347 56.048 0.162 0.000 1.186 13 H CB 1.245 31.084 29.762 0.130 0.000 1.790 13 H HN -0.014 nan 8.280 nan 0.000 0.556 14 P HA 0.033 nan 4.420 nan 0.000 0.264 14 P C -0.587 176.859 177.300 0.243 0.000 1.193 14 P CA -0.032 63.207 63.100 0.231 0.000 0.763 14 P CB 0.319 32.112 31.700 0.155 0.000 0.810 15 A N 3.348 126.348 122.820 0.300 0.000 2.522 15 A HA 0.062 4.382 4.320 0.000 0.000 0.256 15 A C 0.353 178.039 177.584 0.170 0.000 1.086 15 A CA 0.429 52.656 52.037 0.316 0.000 0.763 15 A CB -0.601 18.698 19.000 0.500 0.000 1.024 15 A HN 0.582 nan 8.150 nan 0.000 0.502 16 E N 3.448 123.710 120.200 0.103 0.000 2.325 16 E HA 0.135 4.485 4.350 0.000 0.000 0.248 16 E C -0.757 175.853 176.600 0.017 0.000 0.912 16 E CA -0.778 55.653 56.400 0.052 0.000 0.782 16 E CB 0.447 30.164 29.700 0.029 0.000 1.264 16 E HN 0.802 nan 8.360 nan 0.000 0.417 17 N N 1.978 120.699 118.700 0.034 0.000 2.225 17 N HA -0.082 4.658 4.740 0.000 0.000 0.257 17 N C 1.078 176.581 175.510 -0.011 0.000 1.252 17 N CA 1.797 54.859 53.050 0.020 0.000 0.833 17 N CB 0.792 39.301 38.487 0.038 0.000 1.068 17 N HN 0.926 nan 8.380 nan 0.000 0.468 18 G N 0.847 109.629 108.800 -0.031 0.000 2.220 18 G HA2 -0.338 3.622 3.960 0.000 0.000 0.269 18 G HA3 -0.338 3.622 3.960 0.000 0.000 0.269 18 G C 0.255 175.118 174.900 -0.062 0.000 0.977 18 G CA 0.730 45.807 45.100 -0.039 0.000 0.634 18 G HN 0.629 nan 8.290 nan 0.000 0.539 19 K N 1.019 121.370 120.400 -0.081 0.000 2.235 19 K HA 0.563 4.883 4.320 0.000 0.000 0.266 19 K C 0.601 177.108 176.600 -0.155 0.000 0.980 19 K CA -0.047 56.187 56.287 -0.088 0.000 0.849 19 K CB 1.109 33.575 32.500 -0.056 0.000 1.098 19 K HN 0.149 nan 8.250 nan 0.000 0.445 20 S N 3.077 118.692 115.700 -0.142 0.000 2.558 20 S HA 0.044 4.514 4.470 0.000 0.000 0.288 20 S C -0.169 174.335 174.600 -0.159 0.000 1.318 20 S CA 0.067 58.153 58.200 -0.190 0.000 1.056 20 S CB 0.244 63.367 63.200 -0.128 0.000 0.853 20 S HN 0.791 nan 8.310 nan 0.000 0.505 21 N N 1.414 119.966 118.700 -0.247 0.000 3.588 21 N HA 0.503 5.243 4.740 0.000 0.000 0.340 21 N C -2.096 173.416 175.510 0.004 0.000 1.609 21 N CA -0.500 52.556 53.050 0.011 0.000 0.811 21 N CB 0.574 39.033 38.487 -0.046 0.000 2.184 21 N HN 0.548 nan 8.380 nan 0.000 0.577 22 F N 0.883 121.038 119.950 0.342 0.000 2.573 22 F HA 0.471 4.998 4.527 -0.000 0.000 0.316 22 F C -0.451 175.271 175.800 -0.131 0.000 1.148 22 F CA -0.679 57.427 58.000 0.177 0.000 0.940 22 F CB 1.662 40.683 39.000 0.034 0.000 1.214 22 F HN 0.210 nan 8.300 nan 0.000 0.448 23 L N 5.189 126.115 121.223 -0.495 0.000 2.275 23 L HA 0.528 4.868 4.340 0.000 0.000 0.288 23 L C -0.847 175.750 176.870 -0.454 0.000 1.046 23 L CA -0.152 54.096 54.840 -0.987 0.000 0.805 23 L CB 0.345 41.458 42.059 -1.576 0.000 1.193 23 L HN 0.457 nan 8.230 nan 0.000 0.426 24 N N 3.597 121.970 118.700 -0.545 0.000 2.314 24 N HA 0.419 5.159 4.740 0.000 0.000 0.304 24 N C -1.473 173.775 175.510 -0.437 0.000 1.073 24 N CA -0.332 52.433 53.050 -0.475 0.000 0.822 24 N CB 1.978 39.958 38.487 -0.844 0.000 1.280 24 N HN 0.602 nan 8.380 nan 0.000 0.489 25 c N 3.466 122.011 118.600 -0.092 0.000 2.455 25 c HA 0.394 4.964 4.570 0.000 0.000 0.321 25 c C -1.040 173.207 174.090 0.261 0.000 1.102 25 c CA -0.763 55.594 56.329 0.047 0.000 1.413 25 c CB -1.374 41.143 42.510 0.011 0.000 1.952 25 c HN 0.681 nan 8.230 nan 0.000 0.428 26 Y N 6.598 127.026 120.300 0.213 0.000 2.367 26 Y HA 0.587 5.137 4.550 -0.000 0.000 0.342 26 Y C -0.058 175.999 175.900 0.261 0.000 0.979 26 Y CA -0.470 57.811 58.100 0.302 0.000 1.161 26 Y CB 1.184 39.881 38.460 0.395 0.000 1.155 26 Y HN 0.647 nan 8.280 nan 0.000 0.503 27 V N 3.734 123.607 119.914 -0.068 0.000 2.459 27 V HA 0.932 5.052 4.120 0.000 0.000 0.295 27 V C -0.470 175.598 176.094 -0.043 0.000 1.029 27 V CA -0.248 62.006 62.300 -0.077 0.000 0.874 27 V CB 0.813 32.555 31.823 -0.135 0.000 0.985 27 V HN 0.854 nan 8.190 nan 0.000 0.438 28 S N 1.704 117.447 115.700 0.072 0.000 2.656 28 S HA 0.833 5.303 4.470 0.000 0.000 0.273 28 S C 0.645 175.400 174.600 0.259 0.000 1.168 28 S CA 0.050 58.345 58.200 0.157 0.000 0.817 28 S CB 1.135 64.247 63.200 -0.145 0.000 1.146 28 S HN 2.615 nan 8.310 nan 0.000 0.475 29 G N 0.267 109.151 108.800 0.140 0.000 2.168 29 G HA2 -0.203 3.757 3.960 0.000 0.000 0.257 29 G HA3 -0.203 3.757 3.960 0.000 0.000 0.257 29 G C -0.189 174.800 174.900 0.149 0.000 0.997 29 G CA 0.774 45.940 45.100 0.110 0.000 0.708 29 G HN 1.676 nan 8.290 nan 0.000 0.520 30 F N -1.230 118.774 119.950 0.090 0.000 2.440 30 F HA 0.913 5.440 4.527 -0.000 0.000 0.328 30 F C 0.018 175.998 175.800 0.299 0.000 1.070 30 F CA -1.951 56.086 58.000 0.062 0.000 1.011 30 F CB 1.288 40.179 39.000 -0.182 0.000 1.226 30 F HN 0.204 nan 8.300 nan 0.000 0.491 31 H N 0.779 120.094 119.070 0.410 0.000 3.151 31 H HA 0.343 4.899 4.556 -0.000 0.000 0.333 31 H C -2.933 172.675 175.328 0.466 0.000 1.093 31 H CA -1.441 54.868 56.048 0.436 0.000 1.342 31 H CB 2.563 32.444 29.762 0.199 0.000 1.983 31 H HN 0.526 nan 8.280 nan 0.000 0.503 32 P HA 0.010 nan 4.420 nan 0.000 0.275 32 P C 0.507 177.899 177.300 0.153 0.000 1.270 32 P CA 0.029 63.175 63.100 0.076 0.000 0.791 32 P CB 0.902 32.644 31.700 0.070 0.000 1.089 33 S N -1.879 113.669 115.700 -0.253 0.000 2.428 33 S HA -0.069 4.401 4.470 0.000 0.000 0.230 33 S C 0.552 175.127 174.600 -0.042 0.000 1.014 33 S CA 0.397 58.327 58.200 -0.450 0.000 0.957 33 S CB -0.949 61.534 63.200 -1.195 0.000 0.784 33 S HN 0.390 nan 8.310 nan 0.000 0.499 34 D N 2.309 122.671 120.400 -0.063 0.000 2.472 34 D HA 0.223 4.863 4.640 0.000 0.000 0.248 34 D C -0.263 176.024 176.300 -0.022 0.000 1.174 34 D CA 0.637 54.600 54.000 -0.061 0.000 0.883 34 D CB 0.510 41.254 40.800 -0.094 0.000 1.149 34 D HN 0.246 nan 8.370 nan 0.000 0.488 35 I N 1.557 122.103 120.570 -0.040 0.000 2.918 35 I HA 0.134 4.304 4.170 0.000 0.000 0.301 35 I C -1.406 174.637 176.117 -0.123 0.000 1.312 35 I CA -0.563 60.686 61.300 -0.085 0.000 1.007 35 I CB 2.559 40.417 38.000 -0.237 0.000 1.281 35 I HN 0.135 nan 8.210 nan 0.000 0.440 36 E N 5.085 125.190 120.200 -0.158 0.000 2.191 36 E HA 0.578 4.928 4.350 0.000 0.000 0.263 36 E C -1.366 175.064 176.600 -0.284 0.000 0.881 36 E CA -0.486 55.809 56.400 -0.174 0.000 0.757 36 E CB 2.564 32.194 29.700 -0.117 0.000 1.147 36 E HN 0.305 nan 8.360 nan 0.000 0.414 37 V N 3.338 122.991 119.914 -0.434 0.000 2.638 37 V HA 0.426 4.546 4.120 0.000 0.000 0.306 37 V C -0.600 175.230 176.094 -0.441 0.000 1.052 37 V CA -0.856 61.071 62.300 -0.621 0.000 0.885 37 V CB 2.288 33.281 31.823 -1.384 0.000 0.999 37 V HN 0.497 nan 8.190 nan 0.000 0.424 38 D N 3.856 124.096 120.400 -0.266 0.000 2.780 38 D HA 0.549 5.189 4.640 0.000 0.000 0.242 38 D C -0.797 175.443 176.300 -0.100 0.000 1.135 38 D CA -0.327 53.592 54.000 -0.136 0.000 0.859 38 D CB 2.925 43.674 40.800 -0.085 0.000 1.530 38 D HN 0.299 nan 8.370 nan 0.000 0.493 39 L N 1.899 123.089 121.223 -0.054 0.000 2.334 39 L HA 0.519 4.859 4.340 0.000 0.000 0.277 39 L C -0.189 176.681 176.870 0.001 0.000 1.075 39 L CA -0.656 54.163 54.840 -0.035 0.000 0.804 39 L CB 0.977 43.008 42.059 -0.045 0.000 1.174 39 L HN 0.138 nan 8.230 nan 0.000 0.438 40 L N 3.119 124.360 121.223 0.031 0.000 2.381 40 L HA 0.550 4.890 4.340 0.000 0.000 0.268 40 L C -0.458 176.445 176.870 0.054 0.000 0.997 40 L CA -0.715 54.144 54.840 0.032 0.000 0.818 40 L CB 2.235 44.298 42.059 0.007 0.000 1.310 40 L HN 0.500 nan 8.230 nan 0.000 0.416 41 K N 3.019 123.410 120.400 -0.015 0.000 2.507 41 K HA 0.295 4.615 4.320 0.000 0.000 0.253 41 K C -0.467 176.029 176.600 -0.172 0.000 0.969 41 K CA -0.399 55.778 56.287 -0.182 0.000 0.908 41 K CB 0.553 33.029 32.500 -0.040 0.000 1.127 41 K HN 0.685 nan 8.250 nan 0.000 0.437 42 N N 3.140 121.709 118.700 -0.219 0.000 2.754 42 N HA -0.211 4.529 4.740 0.000 0.000 0.248 42 N C 0.520 175.991 175.510 -0.065 0.000 1.093 42 N CA 1.437 54.413 53.050 -0.124 0.000 0.699 42 N CB -1.168 37.255 38.487 -0.107 0.000 1.016 42 N HN 1.102 nan 8.380 nan 0.000 0.552 43 G N -1.372 107.397 108.800 -0.051 0.000 2.241 43 G HA2 -0.296 3.664 3.960 0.000 0.000 0.244 43 G HA3 -0.296 3.664 3.960 0.000 0.000 0.244 43 G C -0.252 174.634 174.900 -0.022 0.000 0.998 43 G CA 0.492 45.576 45.100 -0.028 0.000 0.621 43 G HN 0.395 nan 8.290 nan 0.000 0.519 44 E N 0.645 120.829 120.200 -0.025 0.000 2.191 44 E HA 0.409 4.759 4.350 0.000 0.000 0.278 44 E C 0.548 177.144 176.600 -0.007 0.000 0.972 44 E CA -0.872 55.519 56.400 -0.015 0.000 0.804 44 E CB 1.437 31.129 29.700 -0.013 0.000 1.110 44 E HN 0.480 nan 8.360 nan 0.000 0.394 45 R N 3.148 123.644 120.500 -0.005 0.000 2.538 45 R HA 0.076 4.416 4.340 0.000 0.000 0.282 45 R C 0.027 176.333 176.300 0.009 0.000 1.009 45 R CA 0.004 56.103 56.100 -0.002 0.000 1.063 45 R CB 0.173 30.469 30.300 -0.007 0.000 0.945 45 R HN 0.469 nan 8.270 nan 0.000 0.414 46 I N 3.556 124.136 120.570 0.017 0.000 2.581 46 I HA 0.097 4.267 4.170 0.000 0.000 0.288 46 I C 0.399 176.524 176.117 0.013 0.000 1.047 46 I CA -0.058 61.257 61.300 0.026 0.000 1.374 46 I CB 1.329 39.350 38.000 0.034 0.000 1.423 46 I HN 0.598 nan 8.210 nan 0.000 0.549 47 E N 4.496 124.704 120.200 0.012 0.000 2.222 47 E HA 0.347 4.697 4.350 0.000 0.000 0.272 47 E C -0.806 175.794 176.600 -0.001 0.000 0.982 47 E CA -0.894 55.510 56.400 0.006 0.000 0.842 47 E CB 1.115 30.818 29.700 0.006 0.000 1.144 47 E HN 0.342 nan 8.360 nan 0.000 0.397 48 K N -0.062 120.334 120.400 -0.006 0.000 3.239 48 K HA -0.130 4.190 4.320 0.000 0.000 0.270 48 K C -1.179 175.392 176.600 -0.048 0.000 1.083 48 K CA -0.086 56.188 56.287 -0.022 0.000 0.782 48 K CB -1.397 31.093 32.500 -0.016 0.000 1.290 48 K HN 0.210 nan 8.250 nan 0.000 0.474 49 V N 1.612 121.500 119.914 -0.043 0.000 2.407 49 V HA 0.151 4.271 4.120 0.000 0.000 0.278 49 V C 0.823 176.821 176.094 -0.161 0.000 1.037 49 V CA -0.338 61.913 62.300 -0.080 0.000 0.900 49 V CB 1.443 33.278 31.823 0.021 0.000 0.983 49 V HN 0.215 nan 8.190 nan 0.000 0.459 50 E N 3.540 123.476 120.200 -0.440 0.000 2.280 50 E HA 0.652 5.002 4.350 0.000 0.000 0.261 50 E C -1.026 175.176 176.600 -0.663 0.000 1.088 50 E CA -0.636 55.403 56.400 -0.601 0.000 0.915 50 E CB 1.616 30.876 29.700 -0.734 0.000 1.141 50 E HN 0.968 nan 8.360 nan 0.000 0.433 51 H N -2.682 116.124 119.070 -0.440 0.000 3.046 51 H HA 0.295 4.851 4.556 -0.000 0.000 0.363 51 H C -0.889 174.384 175.328 -0.093 0.000 1.203 51 H CA -1.007 54.811 56.048 -0.383 0.000 1.169 51 H CB 0.591 29.733 29.762 -1.033 0.000 1.851 51 H HN 0.422 nan 8.280 nan 0.000 0.546 52 S N 1.375 117.184 115.700 0.182 0.000 2.589 52 S HA 0.094 4.564 4.470 0.000 0.000 0.265 52 S C -0.191 174.500 174.600 0.153 0.000 1.342 52 S CA -0.576 57.718 58.200 0.156 0.000 1.005 52 S CB 0.464 63.780 63.200 0.194 0.000 0.909 52 S HN 0.682 nan 8.310 nan 0.000 0.555 53 D N 0.908 121.361 120.400 0.089 0.000 2.350 53 D HA 0.188 4.828 4.640 0.000 0.000 0.249 53 D C 0.210 176.538 176.300 0.046 0.000 1.119 53 D CA -0.366 53.678 54.000 0.073 0.000 0.886 53 D CB 0.738 41.560 40.800 0.036 0.000 1.195 53 D HN 0.522 nan 8.370 nan 0.000 0.437 54 L N 2.228 123.477 121.223 0.043 0.000 2.640 54 L HA -0.018 4.322 4.340 0.000 0.000 0.280 54 L C 0.145 177.006 176.870 -0.015 0.000 1.229 54 L CA 1.127 55.973 54.840 0.010 0.000 0.919 54 L CB 0.125 42.176 42.059 -0.014 0.000 1.168 54 L HN 0.274 nan 8.230 nan 0.000 0.496 55 S N 3.793 119.388 115.700 -0.175 0.000 2.685 55 S HA 0.875 5.345 4.470 0.000 0.000 0.282 55 S C -1.111 173.265 174.600 -0.375 0.000 1.159 55 S CA -0.510 57.469 58.200 -0.367 0.000 0.833 55 S CB 0.910 63.753 63.200 -0.596 0.000 1.151 55 S HN 0.562 nan 8.310 nan 0.000 0.485 56 F N -0.393 119.410 119.950 -0.246 0.000 2.643 56 F HA 0.852 5.379 4.527 -0.000 0.000 0.314 56 F C -0.132 175.726 175.800 0.096 0.000 1.096 56 F CA -0.918 56.998 58.000 -0.140 0.000 0.953 56 F CB 0.907 39.745 39.000 -0.269 0.000 1.345 56 F HN 0.402 nan 8.300 nan 0.000 0.468 57 S N 0.448 116.342 115.700 0.324 0.000 2.713 57 S HA 0.310 4.780 4.470 0.000 0.000 0.277 57 S C 0.916 175.525 174.600 0.014 0.000 1.168 57 S CA -0.912 57.387 58.200 0.165 0.000 0.994 57 S CB 1.215 64.488 63.200 0.122 0.000 1.054 57 S HN 0.705 nan 8.310 nan 0.000 0.555 58 K N 1.005 121.344 120.400 -0.102 0.000 2.160 58 K HA -0.164 4.156 4.320 0.000 0.000 0.206 58 K C 0.892 177.239 176.600 -0.422 0.000 1.047 58 K CA 1.701 57.830 56.287 -0.264 0.000 0.930 58 K CB -0.327 32.065 32.500 -0.179 0.000 0.720 58 K HN 0.635 nan 8.250 nan 0.000 0.450 59 D N -1.451 118.815 120.400 -0.223 0.000 2.319 59 D HA -0.115 4.525 4.640 0.000 0.000 0.230 59 D C -0.172 176.112 176.300 -0.026 0.000 1.094 59 D CA -0.088 53.823 54.000 -0.149 0.000 0.856 59 D CB -0.530 40.253 40.800 -0.029 0.000 0.915 59 D HN 0.415 nan 8.370 nan 0.000 0.517 60 W N 0.016 121.277 121.300 -0.065 0.000 1.828 60 W HA -0.298 4.362 4.660 0.000 0.000 0.253 60 W C 0.422 176.710 176.519 -0.384 0.000 1.019 60 W CA 0.487 57.674 57.345 -0.263 0.000 0.447 60 W CB -2.405 26.835 29.460 -0.367 0.000 2.033 60 W HN 0.205 nan 8.180 nan 0.000 1.268 61 S N 0.910 116.593 115.700 -0.028 0.000 2.564 61 S HA 0.512 4.982 4.470 0.000 0.000 0.278 61 S C -0.098 174.353 174.600 -0.249 0.000 1.333 61 S CA -0.556 57.573 58.200 -0.118 0.000 1.048 61 S CB 0.656 63.853 63.200 -0.005 0.000 0.900 61 S HN 0.072 nan 8.310 nan 0.000 0.505 62 F N 1.889 121.647 119.950 -0.320 0.000 2.380 62 F HA 0.544 5.071 4.527 -0.000 0.000 0.325 62 F C 0.298 175.742 175.800 -0.593 0.000 1.136 62 F CA -0.551 57.114 58.000 -0.559 0.000 1.171 62 F CB 0.603 39.037 39.000 -0.943 0.000 1.230 62 F HN 0.764 nan 8.300 nan 0.000 0.554 63 Y N -0.419 119.871 120.300 -0.015 0.000 2.544 63 Y HA 0.822 5.372 4.550 0.000 0.000 0.342 63 Y C -2.076 173.973 175.900 0.249 0.000 1.062 63 Y CA -1.909 56.247 58.100 0.093 0.000 1.023 63 Y CB 1.069 39.550 38.460 0.036 0.000 1.308 63 Y HN 0.496 nan 8.280 nan 0.000 0.457 64 L N 3.745 125.244 121.223 0.460 0.000 2.466 64 L HA 0.544 4.884 4.340 0.000 0.000 0.258 64 L C -1.731 175.435 176.870 0.495 0.000 0.973 64 L CA -1.120 53.970 54.840 0.417 0.000 0.826 64 L CB 2.684 44.977 42.059 0.389 0.000 1.372 64 L HN 0.767 nan 8.230 nan 0.000 0.409 65 L N 2.137 123.633 121.223 0.455 0.000 2.319 65 L HA 0.534 4.874 4.340 0.000 0.000 0.281 65 L C -1.480 175.626 176.870 0.394 0.000 1.005 65 L CA 0.062 55.199 54.840 0.496 0.000 0.828 65 L CB 0.875 43.176 42.059 0.403 0.000 1.227 65 L HN 0.264 nan 8.230 nan 0.000 0.415 66 Y N 5.631 126.111 120.300 0.300 0.000 2.330 66 Y HA 0.617 5.167 4.550 -0.000 0.000 0.336 66 Y C -0.465 175.563 175.900 0.214 0.000 1.036 66 Y CA -0.133 58.089 58.100 0.204 0.000 1.125 66 Y CB 1.291 39.789 38.460 0.063 0.000 1.194 66 Y HN 0.615 nan 8.280 nan 0.000 0.469 67 Y N -0.827 119.542 120.300 0.115 0.000 2.655 67 Y HA 0.841 5.391 4.550 0.000 0.000 0.336 67 Y C -0.870 175.073 175.900 0.071 0.000 1.154 67 Y CA -1.568 56.559 58.100 0.045 0.000 1.055 67 Y CB 1.806 40.291 38.460 0.041 0.000 1.295 67 Y HN 0.494 nan 8.280 nan 0.000 0.465 68 T N 0.327 114.985 114.554 0.174 0.000 2.977 68 T HA 0.221 4.571 4.350 0.000 0.000 0.345 68 T C -1.816 172.878 174.700 -0.010 0.000 1.562 68 T CA -0.701 61.431 62.100 0.054 0.000 1.090 68 T CB 1.490 70.313 68.868 -0.075 0.000 1.383 68 T HN 0.975 nan 8.240 nan 0.000 0.484 69 E N 2.609 122.711 120.200 -0.164 0.000 2.383 69 E HA 0.563 4.913 4.350 0.000 0.000 0.264 69 E C -0.874 175.654 176.600 -0.119 0.000 1.050 69 E CA -0.424 55.666 56.400 -0.516 0.000 0.896 69 E CB 0.421 29.820 29.700 -0.502 0.000 0.982 69 E HN 0.465 nan 8.360 nan 0.000 0.424 70 F N -0.104 119.581 119.950 -0.443 0.000 2.744 70 F HA 0.380 4.907 4.527 -0.000 0.000 0.311 70 F C -1.728 173.914 175.800 -0.263 0.000 1.144 70 F CA -1.163 56.642 58.000 -0.325 0.000 0.938 70 F CB 1.168 39.878 39.000 -0.482 0.000 1.292 70 F HN 0.147 nan 8.300 nan 0.000 0.444 71 T N 4.614 118.879 114.554 -0.482 0.000 2.912 71 T HA 0.448 4.798 4.350 0.000 0.000 0.326 71 T C -2.768 171.674 174.700 -0.429 0.000 1.080 71 T CA -1.094 60.703 62.100 -0.506 0.000 1.000 71 T CB 1.091 69.832 68.868 -0.212 0.000 1.008 71 T HN 0.514 nan 8.240 nan 0.000 0.473 72 P HA 0.225 nan 4.420 nan 0.000 0.269 72 P C -0.176 177.163 177.300 0.064 0.000 1.215 72 P CA -0.063 62.969 63.100 -0.114 0.000 0.780 72 P CB 0.775 32.469 31.700 -0.010 0.000 0.898 73 T N -2.481 112.196 114.554 0.205 0.000 2.804 73 T HA 0.270 4.620 4.350 0.000 0.000 0.290 73 T C 0.979 175.770 174.700 0.151 0.000 1.099 73 T CA -0.478 61.703 62.100 0.134 0.000 1.011 73 T CB 1.600 70.531 68.868 0.106 0.000 1.291 73 T HN 0.270 nan 8.240 nan 0.000 0.523 74 E N 0.851 121.107 120.200 0.094 0.000 2.072 74 E HA -0.110 4.240 4.350 0.000 0.000 0.191 74 E C 1.931 178.576 176.600 0.075 0.000 0.985 74 E CA 2.097 58.541 56.400 0.074 0.000 0.801 74 E CB -0.192 29.535 29.700 0.045 0.000 0.750 74 E HN 0.739 nan 8.360 nan 0.000 0.452 75 K N -0.098 120.343 120.400 0.068 0.000 2.067 75 K HA 0.023 4.343 4.320 0.000 0.000 0.203 75 K C 0.164 176.794 176.600 0.049 0.000 1.048 75 K CA 0.609 56.925 56.287 0.049 0.000 0.954 75 K CB -0.342 32.176 32.500 0.030 0.000 0.737 75 K HN -0.068 nan 8.250 nan 0.000 0.444 76 D N 2.701 123.139 120.400 0.063 0.000 2.571 76 D HA -0.013 4.627 4.640 0.000 0.000 0.231 76 D C -0.250 176.038 176.300 -0.020 0.000 1.133 76 D CA 0.855 54.845 54.000 -0.017 0.000 0.862 76 D CB 0.570 41.380 40.800 0.017 0.000 1.179 76 D HN 0.223 nan 8.370 nan 0.000 0.474 77 E N 1.622 121.715 120.200 -0.179 0.000 2.171 77 E HA 0.311 4.661 4.350 0.000 0.000 0.271 77 E C -0.702 175.738 176.600 -0.267 0.000 0.916 77 E CA -0.618 55.741 56.400 -0.069 0.000 0.774 77 E CB 1.326 31.007 29.700 -0.032 0.000 1.128 77 E HN 0.324 nan 8.360 nan 0.000 0.403 78 Y N 0.223 120.680 120.300 0.261 0.000 2.446 78 Y HA 0.654 5.204 4.550 -0.000 0.000 0.345 78 Y C 0.201 176.200 175.900 0.165 0.000 0.984 78 Y CA -0.655 57.547 58.100 0.170 0.000 1.058 78 Y CB 2.277 40.796 38.460 0.098 0.000 1.220 78 Y HN 0.612 nan 8.280 nan 0.000 0.455 79 A N 0.725 123.673 122.820 0.213 0.000 2.602 79 A HA 0.709 5.029 4.320 0.000 0.000 0.290 79 A C -1.842 175.780 177.584 0.063 0.000 1.114 79 A CA -0.743 51.378 52.037 0.140 0.000 0.683 79 A CB 1.148 20.204 19.000 0.092 0.000 1.281 79 A HN 0.811 nan 8.150 nan 0.000 0.416 80 c N 0.475 119.098 118.600 0.038 0.000 2.408 80 c HA 0.853 5.423 4.570 0.000 0.000 0.321 80 c C -0.063 174.006 174.090 -0.034 0.000 1.245 80 c CA -0.461 55.857 56.329 -0.018 0.000 1.523 80 c CB 0.604 43.102 42.510 -0.020 0.000 2.178 80 c HN 0.902 nan 8.230 nan 0.000 0.488 81 R N 4.599 125.056 120.500 -0.071 0.000 2.393 81 R HA 0.773 5.113 4.340 0.000 0.000 0.315 81 R C -1.773 174.455 176.300 -0.121 0.000 0.952 81 R CA -0.322 55.734 56.100 -0.072 0.000 0.842 81 R CB 1.358 31.624 30.300 -0.057 0.000 1.163 81 R HN 0.644 nan 8.270 nan 0.000 0.450 82 V N 4.568 124.416 119.914 -0.111 0.000 2.540 82 V HA 0.443 4.563 4.120 0.000 0.000 0.302 82 V C -0.758 175.276 176.094 -0.100 0.000 1.035 82 V CA -1.044 61.168 62.300 -0.148 0.000 0.873 82 V CB 2.009 33.733 31.823 -0.167 0.000 0.992 82 V HN 0.795 nan 8.190 nan 0.000 0.428 83 N N 3.148 121.786 118.700 -0.103 0.000 2.342 83 N HA 0.535 5.275 4.740 0.000 0.000 0.293 83 N C -1.110 174.392 175.510 -0.013 0.000 1.026 83 N CA -0.491 52.526 53.050 -0.055 0.000 0.857 83 N CB 2.062 40.509 38.487 -0.066 0.000 1.256 83 N HN 0.859 nan 8.380 nan 0.000 0.484 84 H N 0.705 119.717 119.070 -0.098 0.000 3.046 84 H HA 0.091 4.647 4.556 0.000 0.000 0.363 84 H C 0.298 175.606 175.328 -0.033 0.000 1.203 84 H CA -0.461 55.537 56.048 -0.083 0.000 1.169 84 H CB 2.381 32.079 29.762 -0.107 0.000 1.851 84 H HN 0.236 nan 8.280 nan 0.000 0.546 85 V N 3.780 123.403 119.914 -0.486 0.000 2.527 85 V HA -0.258 3.862 4.120 0.000 0.000 0.255 85 V C 1.999 178.077 176.094 -0.027 0.000 1.081 85 V CA 3.260 65.420 62.300 -0.235 0.000 1.092 85 V CB -0.632 31.028 31.823 -0.271 0.000 0.673 85 V HN 0.905 nan 8.190 nan 0.000 0.470 86 T N -2.436 112.224 114.554 0.177 0.000 3.067 86 T HA 0.160 4.510 4.350 0.000 0.000 0.261 86 T C 0.666 175.443 174.700 0.129 0.000 1.110 86 T CA 0.195 62.420 62.100 0.209 0.000 1.113 86 T CB -0.313 68.745 68.868 0.315 0.000 0.917 86 T HN 0.383 nan 8.240 nan 0.000 0.499 87 L N 2.956 124.249 121.223 0.116 0.000 2.257 87 L HA 0.341 4.681 4.340 0.000 0.000 0.290 87 L C 1.552 178.439 176.870 0.029 0.000 1.044 87 L CA -0.679 54.198 54.840 0.061 0.000 0.810 87 L CB 1.413 43.503 42.059 0.052 0.000 1.193 87 L HN 0.236 nan 8.230 nan 0.000 0.425 88 S N 1.853 117.566 115.700 0.022 0.000 2.442 88 S HA -0.130 4.340 4.470 0.000 0.000 0.236 88 S C 0.466 175.068 174.600 0.003 0.000 1.007 88 S CA 0.501 58.708 58.200 0.011 0.000 0.965 88 S CB -0.271 62.936 63.200 0.012 0.000 0.773 88 S HN 0.778 nan 8.310 nan 0.000 0.504 89 Q N -0.649 119.153 119.800 0.003 0.000 2.575 89 Q HA 0.527 4.867 4.340 0.000 0.000 0.290 89 Q C -3.623 172.373 176.000 -0.007 0.000 0.963 89 Q CA -2.391 53.410 55.803 -0.004 0.000 0.783 89 Q CB 0.471 29.207 28.738 -0.003 0.000 1.467 89 Q HN -0.082 nan 8.270 nan 0.000 0.402 90 P HA 0.049 nan 4.420 nan 0.000 0.263 90 P C -1.295 175.994 177.300 -0.018 0.000 1.195 90 P CA 0.149 63.235 63.100 -0.023 0.000 0.762 90 P CB 0.433 32.116 31.700 -0.028 0.000 0.799 91 K N 4.217 124.603 120.400 -0.022 0.000 2.227 91 K HA 0.406 4.726 4.320 0.000 0.000 0.280 91 K C -0.653 175.936 176.600 -0.018 0.000 1.041 91 K CA -0.453 55.825 56.287 -0.014 0.000 0.905 91 K CB 0.358 32.851 32.500 -0.013 0.000 1.068 91 K HN 0.404 nan 8.250 nan 0.000 0.470 92 I N 4.772 125.339 120.570 -0.005 0.000 2.378 92 I HA 0.237 4.407 4.170 0.000 0.000 0.291 92 I C -0.815 175.315 176.117 0.022 0.000 0.992 92 I CA -1.176 60.126 61.300 0.002 0.000 1.154 92 I CB 1.923 39.926 38.000 0.005 0.000 1.315 92 I HN 0.270 nan 8.210 nan 0.000 0.448 93 V N 6.672 126.607 119.914 0.034 0.000 2.409 93 V HA 0.322 4.442 4.120 0.000 0.000 0.291 93 V C 0.070 176.223 176.094 0.098 0.000 1.020 93 V CA -0.943 61.395 62.300 0.063 0.000 0.848 93 V CB 1.550 33.417 31.823 0.072 0.000 0.990 93 V HN 0.640 nan 8.190 nan 0.000 0.430 94 K N 3.166 123.630 120.400 0.107 0.000 2.218 94 K HA 0.229 4.549 4.320 0.000 0.000 0.276 94 K C -0.570 176.169 176.600 0.231 0.000 1.022 94 K CA -0.485 55.892 56.287 0.150 0.000 0.946 94 K CB 1.259 33.820 32.500 0.102 0.000 1.000 94 K HN 0.674 nan 8.250 nan 0.000 0.468 95 W N 3.862 125.219 121.300 0.094 0.000 2.266 95 W HA 0.047 4.707 4.660 0.000 0.000 0.317 95 W C -0.496 176.094 176.519 0.118 0.000 1.310 95 W CA -0.057 57.356 57.345 0.114 0.000 1.207 95 W CB 0.479 30.026 29.460 0.145 0.000 1.199 95 W HN 0.435 nan 8.180 nan 0.000 0.544 96 D N 6.075 126.286 120.400 -0.315 0.000 2.469 96 D HA 0.134 4.774 4.640 0.000 0.000 0.251 96 D C 0.516 176.411 176.300 -0.675 0.000 1.173 96 D CA -0.620 53.128 54.000 -0.420 0.000 0.882 96 D CB 0.983 41.705 40.800 -0.130 0.000 1.129 96 D HN 0.644 nan 8.370 nan 0.000 0.549 97 R N 2.165 122.087 120.500 -0.962 0.000 4.218 97 R HA 0.090 4.430 4.340 0.000 0.000 0.208 97 R C -0.690 175.487 176.300 -0.206 0.000 2.100 97 R CA 0.332 56.042 56.100 -0.650 0.000 1.727 97 R CB -0.081 29.836 30.300 -0.638 0.000 1.186 97 R HN 0.100 nan 8.270 nan 0.000 0.645 98 D N 0.011 120.330 120.400 -0.135 0.000 2.619 98 D HA 0.176 4.816 4.640 0.000 0.000 0.300 98 D C -0.162 176.136 176.300 -0.003 0.000 1.502 98 D CA 0.013 53.987 54.000 -0.045 0.000 0.865 98 D CB 0.417 41.182 40.800 -0.059 0.000 1.343 98 D HN 0.269 nan 8.370 nan 0.000 0.447 99 M N 0.000 119.618 119.600 0.030 0.000 2.572 99 M HA 0.000 4.480 4.480 0.000 0.000 0.227 99 M CA 0.000 55.339 55.300 0.064 0.000 0.988 99 M CB 0.000 32.634 32.600 0.056 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411