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 2egi_1_G DATA FIRST_RESID 3 DATA SEQUENCE FIYRRRVQFY ETDAQGIVHH SNYFRYFEEA RGEFLRSKGF PYSKMRDMGL DATA SEQUENCE EVVLLNAYCE YKKPLFYDDV FEVHLNLXXX XXXTFTFSYI VFKEDIAVAK DATA SEQUENCE ANTKHCMVKX XXIVSIPXXV LEVL 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 3 F HA 0.000 nan 4.527 nan 0.000 0.279 3 F C 0.000 175.788 175.800 -0.020 0.000 0.967 3 F CA 0.000 58.046 58.000 0.077 0.000 1.383 3 F CB 0.000 39.108 39.000 0.180 0.000 1.145 4 I N 6.117 126.240 120.570 -0.744 0.000 2.389 4 I HA 0.263 4.433 4.170 -0.000 0.000 0.288 4 I C -1.535 174.239 176.117 -0.571 0.000 0.999 4 I CA -0.981 59.944 61.300 -0.626 0.000 1.129 4 I CB 1.630 39.283 38.000 -0.577 0.000 1.288 4 I HN 0.529 nan 8.210 nan 0.000 0.444 5 Y N 7.293 127.416 120.300 -0.295 0.000 2.335 5 Y HA 0.518 5.068 4.550 -0.000 0.000 0.338 5 Y C -0.452 175.365 175.900 -0.138 0.000 0.977 5 Y CA -0.852 57.176 58.100 -0.119 0.000 1.114 5 Y CB 0.900 39.450 38.460 0.150 0.000 1.182 5 Y HN 0.453 nan 8.280 nan 0.000 0.463 6 R N 5.666 125.694 120.500 -0.787 0.000 2.474 6 R HA 0.662 5.002 4.340 -0.000 0.000 0.295 6 R C -0.697 174.956 176.300 -1.079 0.000 0.980 6 R CA -1.048 54.597 56.100 -0.758 0.000 0.934 6 R CB 1.569 31.602 30.300 -0.446 0.000 1.101 6 R HN 0.606 nan 8.270 nan 0.000 0.469 7 R N 1.320 121.184 120.500 -1.061 0.000 2.664 7 R HA 0.274 4.614 4.340 -0.000 0.000 0.266 7 R C -1.462 174.251 176.300 -0.978 0.000 1.046 7 R CA -0.812 54.684 56.100 -1.007 0.000 0.885 7 R CB 2.412 32.077 30.300 -1.058 0.000 1.254 7 R HN 0.615 nan 8.270 nan 0.000 0.465 8 R N 1.898 122.100 120.500 -0.496 0.000 2.514 8 R HA 0.395 4.735 4.340 -0.000 0.000 0.301 8 R C -0.665 175.595 176.300 -0.067 0.000 0.962 8 R CA -0.579 55.374 56.100 -0.245 0.000 0.882 8 R CB 1.570 31.775 30.300 -0.157 0.000 1.143 8 R HN 0.316 nan 8.270 nan 0.000 0.452 9 V N 5.313 125.276 119.914 0.081 0.000 2.493 9 V HA -0.016 4.104 4.120 -0.000 0.000 0.292 9 V C 0.369 176.532 176.094 0.114 0.000 1.016 9 V CA 0.228 62.602 62.300 0.123 0.000 1.097 9 V CB 0.915 32.807 31.823 0.115 0.000 0.947 9 V HN 0.701 nan 8.190 nan 0.000 0.479 10 Q N 2.303 122.138 119.800 0.059 0.000 2.260 10 Q HA 0.277 4.617 4.340 -0.000 0.000 0.238 10 Q C 0.761 176.822 176.000 0.102 0.000 0.948 10 Q CA -0.508 55.328 55.803 0.054 0.000 0.895 10 Q CB 0.938 29.504 28.738 -0.287 0.000 1.218 10 Q HN 0.705 nan 8.270 nan 0.000 0.470 11 F N 1.651 121.658 119.950 0.094 0.000 2.171 11 F HA -0.268 4.259 4.527 0.000 0.000 0.300 11 F C 1.828 177.560 175.800 -0.113 0.000 1.090 11 F CA 1.643 59.529 58.000 -0.191 0.000 1.293 11 F CB -0.035 38.669 39.000 -0.494 0.000 1.013 11 F HN 0.705 nan 8.300 nan 0.000 0.486 12 Y N -0.827 119.559 120.300 0.143 0.000 2.632 12 Y HA 0.121 4.671 4.550 -0.000 0.000 0.301 12 Y C 1.438 177.334 175.900 -0.007 0.000 1.172 12 Y CA 0.531 58.664 58.100 0.055 0.000 1.328 12 Y CB -1.434 37.078 38.460 0.086 0.000 1.016 12 Y HN 0.166 nan 8.280 nan 0.000 0.529 13 E N 1.074 121.037 120.200 -0.396 0.000 2.489 13 E HA 0.033 4.383 4.350 -0.000 0.000 0.193 13 E C 0.663 177.190 176.600 -0.122 0.000 1.057 13 E CA 0.548 56.809 56.400 -0.233 0.000 0.866 13 E CB 0.176 29.732 29.700 -0.239 0.000 0.916 13 E HN 0.578 nan 8.360 nan 0.000 0.500 14 T N -0.476 113.974 114.554 -0.174 0.000 2.897 14 T HA 0.350 4.700 4.350 -0.000 0.000 0.278 14 T C -0.198 174.429 174.700 -0.122 0.000 0.981 14 T CA -0.983 61.028 62.100 -0.148 0.000 0.973 14 T CB 1.725 70.436 68.868 -0.262 0.000 1.092 14 T HN -0.067 nan 8.240 nan 0.000 0.543 15 D N -0.895 119.468 120.400 -0.063 0.000 2.687 15 D HA 0.579 5.219 4.640 -0.000 0.000 0.264 15 D C 1.214 177.495 176.300 -0.032 0.000 1.091 15 D CA -0.616 53.366 54.000 -0.029 0.000 1.123 15 D CB 0.482 41.319 40.800 0.060 0.000 1.407 15 D HN 0.607 nan 8.370 nan 0.000 0.591 16 A N -0.987 121.829 122.820 -0.006 0.000 2.178 16 A HA -0.193 4.127 4.320 -0.000 0.000 0.218 16 A C 1.794 179.388 177.584 0.016 0.000 1.157 16 A CA 1.473 53.512 52.037 0.003 0.000 0.689 16 A CB -0.908 18.099 19.000 0.012 0.000 0.787 16 A HN 0.598 nan 8.150 nan 0.000 0.465 17 Q N -1.112 118.704 119.800 0.028 0.000 2.444 17 Q HA 0.203 4.543 4.340 -0.000 0.000 0.206 17 Q C 1.108 177.144 176.000 0.061 0.000 0.948 17 Q CA 0.576 56.403 55.803 0.042 0.000 0.946 17 Q CB -0.263 28.502 28.738 0.045 0.000 1.027 17 Q HN 0.834 nan 8.270 nan 0.000 0.513 18 G N 1.394 110.218 108.800 0.041 0.000 2.153 18 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.252 18 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.252 18 G C 0.103 175.107 174.900 0.173 0.000 0.994 18 G CA 0.752 45.893 45.100 0.068 0.000 0.698 18 G HN 0.556 nan 8.290 nan 0.000 0.521 19 I N -3.437 117.203 120.570 0.116 0.000 3.042 19 I HA 0.814 4.984 4.170 -0.000 0.000 0.310 19 I C 0.328 176.471 176.117 0.043 0.000 1.117 19 I CA -1.732 59.633 61.300 0.109 0.000 1.003 19 I CB 1.907 39.949 38.000 0.070 0.000 1.228 19 I HN -0.119 nan 8.210 nan 0.000 0.443 20 V N 2.648 122.577 119.914 0.025 0.000 2.585 20 V HA -0.006 4.114 4.120 -0.000 0.000 0.296 20 V C 0.280 176.423 176.094 0.081 0.000 1.035 20 V CA 0.252 62.561 62.300 0.014 0.000 1.084 20 V CB -0.255 31.522 31.823 -0.077 0.000 0.953 20 V HN 0.733 nan 8.190 nan 0.000 0.483 21 H N 5.237 124.275 119.070 -0.054 0.000 2.928 21 H HA 0.039 4.595 4.556 -0.000 0.000 0.338 21 H C 1.726 177.029 175.328 -0.041 0.000 1.047 21 H CA 0.349 56.340 56.048 -0.095 0.000 1.435 21 H CB 0.534 30.189 29.762 -0.177 0.000 1.428 21 H HN 0.809 nan 8.280 nan 0.000 0.590 22 H N 1.989 120.781 119.070 -0.465 0.000 2.457 22 H HA -0.149 4.407 4.556 -0.000 0.000 0.297 22 H C 1.670 177.055 175.328 0.094 0.000 1.092 22 H CA 1.251 57.144 56.048 -0.259 0.000 1.309 22 H CB -0.352 28.915 29.762 -0.826 0.000 1.382 22 H HN 0.563 nan 8.280 nan 0.000 0.535 23 S N 0.978 116.542 115.700 -0.226 0.000 2.447 23 S HA -0.125 4.345 4.470 -0.000 0.000 0.233 23 S C 1.678 176.356 174.600 0.130 0.000 1.006 23 S CA 0.752 59.061 58.200 0.182 0.000 0.957 23 S CB -0.174 63.108 63.200 0.136 0.000 0.773 23 S HN 0.360 nan 8.310 nan 0.000 0.507 24 N N 0.985 119.644 118.700 -0.068 0.000 2.309 24 N HA 0.010 4.750 4.740 -0.000 0.000 0.182 24 N C 1.216 176.207 175.510 -0.865 0.000 1.018 24 N CA 1.062 53.860 53.050 -0.420 0.000 0.876 24 N CB -0.571 37.609 38.487 -0.513 0.000 0.972 24 N HN 0.581 nan 8.380 nan 0.000 0.434 25 Y N 0.063 119.896 120.300 -0.777 0.000 2.207 25 Y HA -0.151 4.399 4.550 -0.000 0.000 0.287 25 Y C 1.760 176.688 175.900 -1.621 0.000 1.156 25 Y CA 0.998 58.420 58.100 -1.130 0.000 1.182 25 Y CB -0.468 37.439 38.460 -0.921 0.000 0.979 25 Y HN -0.026 nan 8.280 nan 0.000 0.521 26 F N -0.509 119.083 119.950 -0.597 0.000 2.451 26 F HA -0.122 4.405 4.527 -0.000 0.000 0.299 26 F C 2.098 177.723 175.800 -0.293 0.000 1.101 26 F CA 1.023 58.814 58.000 -0.348 0.000 1.436 26 F CB -0.378 38.591 39.000 -0.053 0.000 1.074 26 F HN -0.063 nan 8.300 nan 0.000 0.553 27 R N -1.306 119.042 120.500 -0.254 0.000 2.100 27 R HA -0.083 4.257 4.340 -0.000 0.000 0.220 27 R C 1.902 178.148 176.300 -0.090 0.000 1.091 27 R CA 0.937 56.946 56.100 -0.151 0.000 0.986 27 R CB -0.536 29.654 30.300 -0.182 0.000 0.888 27 R HN 0.233 nan 8.270 nan 0.000 0.444 28 Y N 0.115 120.284 120.300 -0.219 0.000 2.181 28 Y HA -0.149 4.401 4.550 -0.000 0.000 0.288 28 Y C 2.072 177.973 175.900 0.001 0.000 1.146 28 Y CA 0.509 58.570 58.100 -0.065 0.000 1.164 28 Y CB -0.675 37.732 38.460 -0.087 0.000 0.982 28 Y HN -0.083 nan 8.280 nan 0.000 0.515 29 F N 0.256 120.208 119.950 0.004 0.000 2.134 29 F HA -0.165 4.362 4.527 -0.000 0.000 0.299 29 F C 2.473 178.183 175.800 -0.149 0.000 1.097 29 F CA 1.182 59.013 58.000 -0.282 0.000 1.264 29 F CB -1.264 37.276 39.000 -0.767 0.000 1.001 29 F HN 0.160 nan 8.300 nan 0.000 0.479 30 E N 0.474 120.729 120.200 0.092 0.000 2.110 30 E HA -0.209 4.141 4.350 -0.000 0.000 0.193 30 E C 1.959 178.535 176.600 -0.040 0.000 0.988 30 E CA 1.396 57.816 56.400 0.033 0.000 0.804 30 E CB -0.048 29.675 29.700 0.039 0.000 0.745 30 E HN 0.506 nan 8.360 nan 0.000 0.458 31 E N 0.194 120.363 120.200 -0.052 0.000 2.051 31 E HA -0.193 4.157 4.350 -0.000 0.000 0.192 31 E C 2.119 178.405 176.600 -0.523 0.000 0.991 31 E CA 0.857 57.128 56.400 -0.215 0.000 0.799 31 E CB -0.166 29.458 29.700 -0.128 0.000 0.748 31 E HN 0.335 nan 8.360 nan 0.000 0.449 32 A N 1.876 124.405 122.820 -0.485 0.000 1.908 32 A HA -0.231 4.089 4.320 -0.000 0.000 0.218 32 A C 2.109 179.617 177.584 -0.127 0.000 1.181 32 A CA 1.438 53.295 52.037 -0.300 0.000 0.627 32 A CB -0.483 18.630 19.000 0.188 0.000 0.818 32 A HN 0.096 nan 8.150 nan 0.000 0.445 33 R N -1.056 119.361 120.500 -0.137 0.000 2.081 33 R HA -0.117 4.223 4.340 -0.000 0.000 0.235 33 R C 2.420 178.637 176.300 -0.137 0.000 1.131 33 R CA 1.164 57.120 56.100 -0.239 0.000 0.960 33 R CB -0.722 29.401 30.300 -0.295 0.000 0.856 33 R HN 0.548 nan 8.270 nan 0.000 0.436 34 G N 1.342 110.070 108.800 -0.120 0.000 2.440 34 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.218 34 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.218 34 G C 1.230 176.095 174.900 -0.057 0.000 1.154 34 G CA 0.526 45.595 45.100 -0.051 0.000 0.767 34 G HN 0.215 nan 8.290 nan 0.000 0.552 35 E N -0.065 120.089 120.200 -0.077 0.000 2.216 35 E HA 0.001 4.351 4.350 -0.000 0.000 0.192 35 E C 1.954 178.380 176.600 -0.290 0.000 0.988 35 E CA 0.076 56.480 56.400 0.007 0.000 0.834 35 E CB -0.360 29.510 29.700 0.284 0.000 0.772 35 E HN 0.486 nan 8.360 nan 0.000 0.479 36 F N 1.539 121.000 119.950 -0.814 0.000 2.113 36 F HA -0.113 4.414 4.527 -0.000 0.000 0.297 36 F C 1.972 177.434 175.800 -0.563 0.000 1.103 36 F CA 1.173 58.390 58.000 -1.305 0.000 1.248 36 F CB -0.337 38.091 39.000 -0.954 0.000 0.999 36 F HN -0.095 nan 8.300 nan 0.000 0.475 37 L N 0.036 120.978 121.223 -0.467 0.000 2.056 37 L HA -0.179 4.161 4.340 -0.000 0.000 0.207 37 L C 2.771 179.464 176.870 -0.294 0.000 1.078 37 L CA 1.576 56.178 54.840 -0.396 0.000 0.749 37 L CB -0.792 41.208 42.059 -0.098 0.000 0.901 37 L HN 0.121 nan 8.230 nan 0.000 0.433 38 R N 0.508 120.897 120.500 -0.185 0.000 2.091 38 R HA -0.193 4.147 4.340 -0.000 0.000 0.238 38 R C 2.576 178.808 176.300 -0.113 0.000 1.136 38 R CA 1.969 58.009 56.100 -0.099 0.000 0.959 38 R CB -0.202 30.082 30.300 -0.026 0.000 0.856 38 R HN 0.464 nan 8.270 nan 0.000 0.437 39 S N 0.037 115.646 115.700 -0.151 0.000 2.442 39 S HA -0.045 4.425 4.470 -0.000 0.000 0.236 39 S C 1.497 176.010 174.600 -0.146 0.000 1.007 39 S CA 0.789 58.944 58.200 -0.076 0.000 0.965 39 S CB 0.055 63.282 63.200 0.045 0.000 0.773 39 S HN 0.181 nan 8.310 nan 0.000 0.504 40 K N 0.819 121.047 120.400 -0.287 0.000 2.444 40 K HA 0.238 4.558 4.320 -0.000 0.000 0.193 40 K C 1.376 177.876 176.600 -0.166 0.000 1.024 40 K CA 0.571 56.696 56.287 -0.271 0.000 1.077 40 K CB -0.329 31.896 32.500 -0.459 0.000 0.833 40 K HN 0.608 nan 8.250 nan 0.000 0.517 41 G N -0.270 108.455 108.800 -0.126 0.000 2.155 41 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.257 41 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.257 41 G C 0.179 175.032 174.900 -0.079 0.000 0.983 41 G CA 0.420 45.472 45.100 -0.080 0.000 0.676 41 G HN 0.327 nan 8.290 nan 0.000 0.528 42 F N 1.183 121.070 119.950 -0.105 0.000 2.577 42 F HA 0.772 5.299 4.527 -0.000 0.000 0.342 42 F C -1.599 174.168 175.800 -0.055 0.000 1.479 42 F CA -1.412 56.542 58.000 -0.077 0.000 1.110 42 F CB 0.573 39.519 39.000 -0.091 0.000 1.306 42 F HN 0.176 nan 8.300 nan 0.000 0.554 43 P HA -0.096 nan 4.420 nan 0.000 0.268 43 P C 0.496 177.838 177.300 0.071 0.000 1.208 43 P CA 0.487 63.590 63.100 0.005 0.000 0.777 43 P CB 1.029 32.730 31.700 0.002 0.000 0.875 44 Y N 2.496 122.786 120.300 -0.017 0.000 2.556 44 Y HA -0.213 4.337 4.550 -0.000 0.000 0.290 44 Y C 2.221 178.130 175.900 0.015 0.000 1.149 44 Y CA 1.832 59.940 58.100 0.013 0.000 1.329 44 Y CB -0.754 37.722 38.460 0.028 0.000 0.975 44 Y HN 0.409 nan 8.280 nan 0.000 0.561 45 S N 0.332 115.996 115.700 -0.060 0.000 2.336 45 S HA -0.198 4.272 4.470 -0.000 0.000 0.216 45 S C 2.035 176.562 174.600 -0.122 0.000 1.032 45 S CA 1.023 59.147 58.200 -0.128 0.000 0.973 45 S CB -0.730 62.445 63.200 -0.042 0.000 0.888 45 S HN 0.619 nan 8.310 nan 0.000 0.455 46 K N 0.892 121.251 120.400 -0.068 0.000 2.209 46 K HA 0.017 4.337 4.320 -0.000 0.000 0.204 46 K C 2.256 178.819 176.600 -0.063 0.000 1.048 46 K CA 1.142 57.396 56.287 -0.056 0.000 0.940 46 K CB -0.431 32.047 32.500 -0.036 0.000 0.729 46 K HN 0.359 nan 8.250 nan 0.000 0.451 47 M N 1.273 120.831 119.600 -0.069 0.000 2.084 47 M HA -0.152 4.328 4.480 -0.000 0.000 0.259 47 M C 2.348 178.599 176.300 -0.081 0.000 1.072 47 M CA 1.974 57.244 55.300 -0.051 0.000 1.107 47 M CB -0.271 32.328 32.600 -0.001 0.000 1.299 47 M HN 0.176 nan 8.290 nan 0.000 0.413 48 R N 0.298 120.694 120.500 -0.174 0.000 2.154 48 R HA -0.194 4.146 4.340 -0.000 0.000 0.248 48 R C 1.606 177.853 176.300 -0.087 0.000 1.155 48 R CA 1.579 57.583 56.100 -0.160 0.000 0.979 48 R CB -0.838 29.303 30.300 -0.266 0.000 0.869 48 R HN 0.542 nan 8.270 nan 0.000 0.452 49 D N 0.659 121.012 120.400 -0.079 0.000 2.182 49 D HA -0.175 4.465 4.640 -0.000 0.000 0.201 49 D C 1.727 178.008 176.300 -0.032 0.000 0.986 49 D CA 1.374 55.344 54.000 -0.049 0.000 0.847 49 D CB -0.062 40.712 40.800 -0.044 0.000 0.942 49 D HN 0.359 nan 8.370 nan 0.000 0.467 50 M N -0.858 118.725 119.600 -0.029 0.000 2.595 50 M HA 0.099 4.579 4.480 -0.000 0.000 0.248 50 M C 1.442 177.738 176.300 -0.007 0.000 1.119 50 M CA 0.784 56.075 55.300 -0.015 0.000 1.079 50 M CB 0.643 33.236 32.600 -0.011 0.000 1.472 50 M HN 0.111 nan 8.290 nan 0.000 0.501 51 G N 0.990 109.784 108.800 -0.011 0.000 2.176 51 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.232 51 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.232 51 G C 0.044 174.955 174.900 0.019 0.000 0.986 51 G CA -0.545 44.557 45.100 0.002 0.000 0.643 51 G HN 0.363 nan 8.290 nan 0.000 0.522 52 L N 1.422 122.658 121.223 0.021 0.000 2.369 52 L HA 0.619 4.959 4.340 -0.000 0.000 0.279 52 L C 0.671 177.589 176.870 0.081 0.000 1.108 52 L CA 0.488 55.361 54.840 0.056 0.000 0.852 52 L CB 0.730 42.824 42.059 0.057 0.000 1.169 52 L HN 0.383 nan 8.230 nan 0.000 0.452 53 E N 4.072 124.349 120.200 0.127 0.000 2.207 53 E HA 0.465 4.815 4.350 -0.000 0.000 0.250 53 E C -0.485 176.282 176.600 0.278 0.000 0.890 53 E CA -0.691 55.824 56.400 0.192 0.000 0.749 53 E CB 1.522 31.303 29.700 0.135 0.000 1.193 53 E HN 0.396 nan 8.360 nan 0.000 0.423 54 V N 1.904 122.075 119.914 0.429 0.000 2.475 54 V HA 0.403 4.523 4.120 -0.000 0.000 0.292 54 V C 0.926 177.183 176.094 0.272 0.000 1.003 54 V CA 0.584 63.102 62.300 0.364 0.000 1.120 54 V CB 0.216 32.238 31.823 0.331 0.000 0.937 54 V HN 0.878 nan 8.190 nan 0.000 0.476 55 V N 6.028 126.074 119.914 0.220 0.000 2.630 55 V HA 0.776 4.896 4.120 -0.000 0.000 0.305 55 V C -0.454 175.706 176.094 0.111 0.000 1.046 55 V CA -1.003 61.387 62.300 0.149 0.000 0.934 55 V CB 1.823 33.708 31.823 0.103 0.000 1.003 55 V HN 0.733 nan 8.190 nan 0.000 0.451 56 L N 3.566 124.813 121.223 0.040 0.000 2.289 56 L HA 0.610 4.950 4.340 -0.000 0.000 0.285 56 L C 0.484 177.281 176.870 -0.121 0.000 1.049 56 L CA 0.102 54.869 54.840 -0.122 0.000 0.804 56 L CB 1.454 43.452 42.059 -0.102 0.000 1.195 56 L HN 0.671 nan 8.230 nan 0.000 0.428 57 L N 3.850 124.962 121.223 -0.184 0.000 2.262 57 L HA 0.329 4.669 4.340 -0.000 0.000 0.197 57 L C 0.443 177.250 176.870 -0.105 0.000 1.073 57 L CA 0.648 55.419 54.840 -0.115 0.000 0.800 57 L CB -0.549 41.444 42.059 -0.110 0.000 0.987 57 L HN 0.866 nan 8.230 nan 0.000 0.470 58 N N -0.862 117.760 118.700 -0.131 0.000 2.825 58 N HA 0.646 5.386 4.740 -0.000 0.000 0.253 58 N C -1.315 174.166 175.510 -0.048 0.000 1.426 58 N CA -0.293 52.712 53.050 -0.074 0.000 0.851 58 N CB 2.537 41.001 38.487 -0.039 0.000 1.470 58 N HN -0.032 nan 8.380 nan 0.000 0.517 59 A N -0.339 122.498 122.820 0.030 0.000 2.574 59 A HA 0.673 4.993 4.320 -0.000 0.000 0.297 59 A C -2.331 175.431 177.584 0.297 0.000 1.062 59 A CA -0.638 51.498 52.037 0.164 0.000 0.686 59 A CB 1.542 20.627 19.000 0.142 0.000 1.285 59 A HN 0.790 nan 8.150 nan 0.000 0.403 60 Y N 0.160 120.617 120.300 0.262 0.000 2.513 60 Y HA 0.634 5.184 4.550 -0.000 0.000 0.340 60 Y C -1.079 174.953 175.900 0.221 0.000 1.055 60 Y CA -0.940 57.297 58.100 0.228 0.000 1.020 60 Y CB 1.894 40.409 38.460 0.091 0.000 1.301 60 Y HN 1.300 nan 8.280 nan 0.000 0.453 61 C N 5.776 124.623 119.300 -0.755 0.000 2.701 61 C HA 0.537 4.997 4.460 -0.000 0.000 0.336 61 C C -1.358 172.896 174.990 -1.227 0.000 1.123 61 C CA -0.348 58.148 59.018 -0.870 0.000 1.326 61 C CB 0.918 28.233 27.740 -0.708 0.000 1.833 61 C HN 0.997 nan 8.230 nan 0.000 0.473 62 E N 3.746 123.327 120.200 -1.033 0.000 2.151 62 E HA 0.500 4.850 4.350 -0.000 0.000 0.275 62 E C -1.673 174.480 176.600 -0.744 0.000 0.936 62 E CA -0.395 55.618 56.400 -0.646 0.000 0.777 62 E CB 0.897 30.462 29.700 -0.225 0.000 1.108 62 E HN 0.707 nan 8.360 nan 0.000 0.401 63 Y N 3.034 123.151 120.300 -0.305 0.000 2.385 63 Y HA 0.330 4.880 4.550 -0.000 0.000 0.341 63 Y C 1.177 176.953 175.900 -0.206 0.000 0.965 63 Y CA -0.188 57.720 58.100 -0.321 0.000 1.180 63 Y CB 1.458 39.694 38.460 -0.374 0.000 1.139 63 Y HN 0.699 nan 8.280 nan 0.000 0.502 64 K N 1.819 122.158 120.400 -0.101 0.000 2.287 64 K HA 0.518 4.838 4.320 -0.000 0.000 0.199 64 K C 0.711 177.281 176.600 -0.050 0.000 1.061 64 K CA 1.308 57.554 56.287 -0.067 0.000 0.976 64 K CB 0.037 32.486 32.500 -0.085 0.000 0.898 64 K HN 0.541 nan 8.250 nan 0.000 0.492 65 K N 1.344 121.705 120.400 -0.066 0.000 2.498 65 K HA 0.644 4.964 4.320 -0.000 0.000 0.254 65 K C -3.147 173.388 176.600 -0.108 0.000 0.933 65 K CA -1.737 54.509 56.287 -0.068 0.000 0.806 65 K CB 1.135 nan 32.500 nan 0.000 1.301 65 K HN 0.122 nan 8.250 nan 0.000 0.432 66 P HA 0.306 nan 4.420 nan 0.000 0.268 66 P C -0.909 176.055 177.300 -0.559 0.000 1.208 66 P CA -0.465 62.443 63.100 -0.320 0.000 0.777 66 P CB 0.456 31.942 31.700 -0.358 0.000 0.875 67 L N 3.218 124.141 121.223 -0.499 0.000 2.356 67 L HA 0.503 4.843 4.340 -0.000 0.000 0.277 67 L C -1.015 175.589 176.870 -0.443 0.000 0.996 67 L CA -0.314 54.242 54.840 -0.474 0.000 0.822 67 L CB 0.413 42.293 42.059 -0.297 0.000 1.256 67 L HN 0.180 nan 8.230 nan 0.000 0.413 68 F N 2.707 122.666 119.950 0.016 0.000 2.509 68 F HA 0.375 4.902 4.527 -0.000 0.000 0.334 68 F C -0.138 175.703 175.800 0.069 0.000 1.060 68 F CA -0.922 57.104 58.000 0.043 0.000 0.997 68 F CB 0.360 39.391 39.000 0.052 0.000 1.271 68 F HN 0.374 nan 8.300 nan 0.000 0.488 69 Y N 1.890 122.306 120.300 0.193 0.000 2.811 69 Y HA 0.072 4.622 4.550 -0.000 0.000 0.334 69 Y C 0.987 176.980 175.900 0.154 0.000 1.247 69 Y CA 0.505 58.675 58.100 0.117 0.000 1.526 69 Y CB -0.133 38.401 38.460 0.123 0.000 1.284 69 Y HN 0.743 nan 8.280 nan 0.000 0.586 70 D N 1.533 121.654 120.400 -0.465 0.000 2.946 70 D HA -0.249 4.391 4.640 -0.000 0.000 0.202 70 D C -0.796 175.410 176.300 -0.155 0.000 1.068 70 D CA 1.511 55.213 54.000 -0.496 0.000 1.011 70 D CB -1.140 39.173 40.800 -0.811 0.000 1.105 70 D HN 0.718 nan 8.370 nan 0.000 0.425 71 D N -0.209 120.184 120.400 -0.013 0.000 2.443 71 D HA 0.199 4.839 4.640 -0.000 0.000 0.239 71 D C 0.151 176.507 176.300 0.093 0.000 1.136 71 D CA 0.146 54.187 54.000 0.069 0.000 0.879 71 D CB 1.082 41.941 40.800 0.098 0.000 1.195 71 D HN -0.045 nan 8.370 nan 0.000 0.443 72 V N 3.658 123.608 119.914 0.060 0.000 2.472 72 V HA 0.579 4.699 4.120 -0.000 0.000 0.290 72 V C -0.214 175.933 176.094 0.088 0.000 1.037 72 V CA -0.311 61.975 62.300 -0.024 0.000 0.908 72 V CB 0.555 32.335 31.823 -0.071 0.000 0.985 72 V HN 0.479 nan 8.190 nan 0.000 0.454 73 F N 2.438 122.313 119.950 -0.125 0.000 2.745 73 F HA 0.855 5.382 4.527 -0.000 0.000 0.316 73 F C -0.888 174.870 175.800 -0.069 0.000 1.155 73 F CA -1.201 56.757 58.000 -0.070 0.000 0.937 73 F CB 1.678 40.623 39.000 -0.093 0.000 1.361 73 F HN 0.486 nan 8.300 nan 0.000 0.472 74 E N 0.628 120.970 120.200 0.238 0.000 2.340 74 E HA 0.640 4.990 4.350 -0.000 0.000 0.273 74 E C -1.910 174.992 176.600 0.504 0.000 0.891 74 E CA -1.338 55.166 56.400 0.172 0.000 0.757 74 E CB 2.969 32.767 29.700 0.162 0.000 1.231 74 E HN 0.480 nan 8.360 nan 0.000 0.439 75 V N 2.381 122.568 119.914 0.454 0.000 2.347 75 V HA 0.185 4.305 4.120 -0.000 0.000 0.280 75 V C -0.977 175.428 176.094 0.518 0.000 1.021 75 V CA -0.770 61.878 62.300 0.580 0.000 0.847 75 V CB 0.476 32.700 31.823 0.670 0.000 0.990 75 V HN 0.602 nan 8.190 nan 0.000 0.444 76 H N 4.634 123.902 119.070 0.330 0.000 2.690 76 H HA 0.494 5.050 4.556 -0.000 0.000 0.289 76 H C -0.164 175.269 175.328 0.175 0.000 1.089 76 H CA -0.184 56.020 56.048 0.260 0.000 1.299 76 H CB 1.020 30.975 29.762 0.323 0.000 1.405 76 H HN 0.610 nan 8.280 nan 0.000 0.463 77 L N 2.700 124.047 121.223 0.207 0.000 2.325 77 L HA 0.671 5.011 4.340 -0.000 0.000 0.279 77 L C -0.195 176.625 176.870 -0.084 0.000 1.054 77 L CA -0.215 54.600 54.840 -0.041 0.000 0.804 77 L CB 0.694 42.690 42.059 -0.105 0.000 1.200 77 L HN 0.818 nan 8.230 nan 0.000 0.436 78 N N 2.586 121.196 118.700 -0.150 0.000 2.591 78 N HA 0.764 5.504 4.740 -0.000 0.000 0.263 78 N C -0.888 174.589 175.510 -0.056 0.000 1.308 78 N CA -0.052 52.954 53.050 -0.073 0.000 0.837 78 N CB 1.172 39.651 38.487 -0.014 0.000 1.548 78 N HN 0.788 nan 8.380 nan 0.000 0.493 87 F N 0.513 120.445 119.950 -0.030 0.000 2.581 87 F HA 0.835 5.362 4.527 -0.000 0.000 0.311 87 F C -0.004 175.717 175.800 -0.133 0.000 1.113 87 F CA -1.141 56.784 58.000 -0.124 0.000 0.935 87 F CB 1.293 40.171 39.000 -0.203 0.000 1.232 87 F HN 0.691 nan 8.300 nan 0.000 0.445 88 T N -0.053 114.404 114.554 -0.161 0.000 2.918 88 T HA 0.783 5.133 4.350 -0.000 0.000 0.286 88 T C -1.295 173.239 174.700 -0.278 0.000 1.026 88 T CA -0.527 61.472 62.100 -0.169 0.000 1.031 88 T CB 1.426 70.248 68.868 -0.078 0.000 1.046 88 T HN 0.461 nan 8.240 nan 0.000 0.479 89 F N 1.053 120.986 119.950 -0.029 0.000 2.480 89 F HA 0.690 5.217 4.527 -0.000 0.000 0.329 89 F C 0.971 176.485 175.800 -0.478 0.000 1.091 89 F CA -0.504 57.318 58.000 -0.298 0.000 0.972 89 F CB 1.757 40.507 39.000 -0.418 0.000 1.150 89 F HN 1.007 nan 8.300 nan 0.000 0.467 90 S N 2.166 117.660 115.700 -0.343 0.000 2.549 90 S HA 0.789 5.259 4.470 -0.000 0.000 0.297 90 S C -1.441 172.834 174.600 -0.543 0.000 1.115 90 S CA -0.412 57.612 58.200 -0.293 0.000 1.059 90 S CB 0.516 63.642 63.200 -0.124 0.000 1.046 90 S HN 0.512 nan 8.310 nan 0.000 0.506 91 Y N 0.614 120.826 120.300 -0.148 0.000 2.492 91 Y HA 0.669 5.219 4.550 -0.000 0.000 0.346 91 Y C -0.424 175.369 175.900 -0.179 0.000 0.997 91 Y CA -0.797 57.178 58.100 -0.208 0.000 1.025 91 Y CB 1.770 39.856 38.460 -0.624 0.000 1.263 91 Y HN 0.533 nan 8.280 nan 0.000 0.454 92 I N 3.282 123.898 120.570 0.076 0.000 2.534 92 I HA 0.414 4.584 4.170 -0.000 0.000 0.288 92 I C -1.224 174.828 176.117 -0.109 0.000 1.077 92 I CA -1.065 60.150 61.300 -0.142 0.000 1.051 92 I CB 2.023 39.849 38.000 -0.290 0.000 1.234 92 I HN 0.265 nan 8.210 nan 0.000 0.425 93 V N 6.508 126.324 119.914 -0.164 0.000 2.364 93 V HA 0.403 4.523 4.120 -0.000 0.000 0.272 93 V C -0.469 175.504 176.094 -0.202 0.000 1.036 93 V CA -0.322 61.988 62.300 0.017 0.000 0.880 93 V CB 0.795 32.693 31.823 0.126 0.000 0.991 93 V HN 0.380 nan 8.190 nan 0.000 0.460 94 F N 3.583 123.614 119.950 0.135 0.000 2.469 94 F HA 0.606 5.133 4.527 -0.000 0.000 0.332 94 F C 0.251 176.119 175.800 0.113 0.000 1.103 94 F CA -0.630 57.406 58.000 0.059 0.000 0.979 94 F CB 1.911 40.895 39.000 -0.026 0.000 1.137 94 F HN 0.315 nan 8.300 nan 0.000 0.463 95 K N 3.066 123.627 120.400 0.267 0.000 2.604 95 K HA 0.248 4.568 4.320 -0.000 0.000 0.247 95 K C -0.611 176.075 176.600 0.144 0.000 0.956 95 K CA -0.313 56.083 56.287 0.181 0.000 0.896 95 K CB 0.629 33.186 32.500 0.095 0.000 1.131 95 K HN 0.788 nan 8.250 nan 0.000 0.440 96 E N 3.417 123.685 120.200 0.114 0.000 2.389 96 E HA -0.249 4.101 4.350 -0.000 0.000 0.243 96 E C -0.933 175.706 176.600 0.064 0.000 1.154 96 E CA 1.040 57.481 56.400 0.068 0.000 0.723 96 E CB -1.283 28.453 29.700 0.060 0.000 1.261 96 E HN 1.012 nan 8.360 nan 0.000 0.390 97 D N -1.892 118.548 120.400 0.067 0.000 3.046 97 D HA -0.206 4.434 4.640 -0.000 0.000 0.210 97 D C -0.053 176.363 176.300 0.193 0.000 1.124 97 D CA 1.532 55.529 54.000 -0.006 0.000 0.986 97 D CB -0.711 40.042 40.800 -0.078 0.000 1.118 97 D HN 0.482 nan 8.370 nan 0.000 0.416 98 I N 0.567 121.294 120.570 0.262 0.000 2.377 98 I HA 0.475 4.645 4.170 -0.000 0.000 0.293 98 I C 0.693 176.933 176.117 0.205 0.000 0.987 98 I CA -1.091 60.340 61.300 0.218 0.000 1.185 98 I CB 1.516 39.579 38.000 0.105 0.000 1.341 98 I HN 0.053 nan 8.210 nan 0.000 0.455 99 A N 5.979 128.839 122.820 0.068 0.000 2.438 99 A HA 0.291 4.611 4.320 -0.000 0.000 0.280 99 A C 0.926 178.418 177.584 -0.152 0.000 1.160 99 A CA -0.299 51.589 52.037 -0.248 0.000 0.821 99 A CB 0.075 18.910 19.000 -0.276 0.000 1.101 99 A HN 0.749 nan 8.150 nan 0.000 0.515 100 V N -0.162 119.657 119.914 -0.159 0.000 3.590 100 V HA 0.626 4.746 4.120 -0.000 0.000 0.265 100 V C 0.607 176.611 176.094 -0.150 0.000 1.239 100 V CA 0.747 62.981 62.300 -0.110 0.000 1.117 100 V CB -1.164 30.613 31.823 -0.076 0.000 0.818 100 V HN 1.774 nan 8.190 nan 0.000 0.451 101 A N -0.205 122.494 122.820 -0.201 0.000 2.590 101 A HA 0.701 5.021 4.320 -0.000 0.000 0.294 101 A C -1.178 176.259 177.584 -0.246 0.000 1.046 101 A CA -0.831 51.041 52.037 -0.275 0.000 0.684 101 A CB 1.252 20.038 19.000 -0.355 0.000 1.279 101 A HN 0.234 nan 8.150 nan 0.000 0.415 102 K N 0.147 120.385 120.400 -0.270 0.000 2.422 102 K HA 0.830 5.150 4.320 -0.000 0.000 0.251 102 K C -0.404 176.069 176.600 -0.213 0.000 0.933 102 K CA -0.307 55.867 56.287 -0.189 0.000 0.798 102 K CB 2.578 35.010 32.500 -0.114 0.000 1.238 102 K HN 1.326 nan 8.250 nan 0.000 0.428 103 A N 1.046 123.764 122.820 -0.170 0.000 2.533 103 A HA 0.870 5.190 4.320 -0.000 0.000 0.293 103 A C -1.491 176.142 177.584 0.082 0.000 1.228 103 A CA -0.310 51.632 52.037 -0.158 0.000 0.689 103 A CB 1.557 20.193 19.000 -0.606 0.000 1.303 103 A HN 0.880 nan 8.150 nan 0.000 0.444 104 N N -0.835 117.989 118.700 0.206 0.000 2.710 104 N HA 0.735 5.475 4.740 -0.000 0.000 0.257 104 N C -0.834 174.869 175.510 0.322 0.000 1.140 104 N CA 0.014 53.229 53.050 0.274 0.000 0.953 104 N CB 1.590 40.167 38.487 0.150 0.000 1.664 104 N HN 1.860 nan 8.380 nan 0.000 0.497 105 T N -1.685 113.104 114.554 0.391 0.000 2.900 105 T HA 0.719 5.069 4.350 -0.000 0.000 0.295 105 T C -0.941 173.775 174.700 0.027 0.000 1.044 105 T CA -0.711 61.530 62.100 0.235 0.000 0.995 105 T CB 1.401 70.512 68.868 0.405 0.000 1.072 105 T HN 0.563 nan 8.240 nan 0.000 0.473 106 K N 2.240 122.490 120.400 -0.251 0.000 2.244 106 K HA 0.485 4.805 4.320 -0.000 0.000 0.260 106 K C -0.466 175.776 176.600 -0.597 0.000 0.951 106 K CA -0.927 55.180 56.287 -0.299 0.000 0.826 106 K CB 1.216 33.612 32.500 -0.175 0.000 1.108 106 K HN 0.703 nan 8.250 nan 0.000 0.433 107 H N -0.304 118.473 119.070 -0.490 0.000 2.908 107 H HA 0.562 5.118 4.556 -0.000 0.000 0.350 107 H C -0.345 174.699 175.328 -0.472 0.000 1.217 107 H CA -0.942 54.791 56.048 -0.525 0.000 1.168 107 H CB 2.109 31.431 29.762 -0.733 0.000 1.891 107 H HN 0.827 nan 8.280 nan 0.000 0.566 108 C N -0.057 119.249 119.300 0.011 0.000 3.306 108 C HA 0.701 5.161 4.460 -0.000 0.000 0.335 108 C C -1.016 174.139 174.990 0.275 0.000 1.382 108 C CA -0.877 58.258 59.018 0.195 0.000 1.254 108 C CB 0.623 28.424 27.740 0.102 0.000 1.555 108 C HN 0.734 nan 8.230 nan 0.000 0.463 109 M N 1.716 121.473 119.600 0.261 0.000 2.578 109 M HA 0.829 5.309 4.480 -0.000 0.000 0.321 109 M C -0.178 176.204 176.300 0.136 0.000 1.182 109 M CA -0.074 55.352 55.300 0.209 0.000 0.965 109 M CB 1.736 34.448 32.600 0.188 0.000 1.694 109 M HN 1.345 nan 8.290 nan 0.000 0.461 110 V N 0.223 120.208 119.914 0.119 0.000 2.760 110 V HA 0.925 5.045 4.120 -0.000 0.000 0.309 110 V C -0.534 175.604 176.094 0.074 0.000 1.077 110 V CA -0.687 61.663 62.300 0.085 0.000 0.910 110 V CB 1.467 33.337 31.823 0.079 0.000 1.008 110 V HN 0.834 nan 8.190 nan 0.000 0.424 116 V N 1.610 121.561 119.914 0.061 0.000 3.158 116 V HA 1.072 5.192 4.120 -0.000 0.000 0.311 116 V C 0.782 176.911 176.094 0.058 0.000 1.181 116 V CA -0.313 62.017 62.300 0.051 0.000 1.054 116 V CB 1.067 32.916 31.823 0.044 0.000 1.085 116 V HN 2.644 nan 8.190 nan 0.000 0.446 117 S N 0.992 116.717 115.700 0.043 0.000 2.589 117 S HA 0.613 5.083 4.470 -0.000 0.000 0.265 117 S C 0.209 174.831 174.600 0.036 0.000 1.342 117 S CA -0.572 57.652 58.200 0.039 0.000 1.005 117 S CB -0.103 63.111 63.200 0.024 0.000 0.909 117 S HN 0.735 nan 8.310 nan 0.000 0.555 118 I N 2.886 123.470 120.570 0.024 0.000 2.406 118 I HA 0.215 4.385 4.170 -0.000 0.000 0.293 118 I C -2.007 174.094 176.117 -0.027 0.000 1.101 118 I CA -1.962 59.330 61.300 -0.013 0.000 1.334 118 I CB -0.659 37.306 38.000 -0.059 0.000 1.421 118 I HN 0.363 nan 8.210 nan 0.000 0.513 123 L N 2.454 123.615 121.223 -0.103 0.000 2.064 123 L HA -0.182 4.158 4.340 -0.000 0.000 0.216 123 L C 2.191 179.012 176.870 -0.081 0.000 1.077 123 L CA 3.372 58.148 54.840 -0.106 0.000 0.766 123 L CB -0.735 41.282 42.059 -0.069 0.000 0.890 123 L HN 0.663 nan 8.230 nan 0.000 0.435 124 E N -1.710 118.457 120.200 -0.056 0.000 2.474 124 E HA 0.200 4.550 4.350 -0.000 0.000 0.195 124 E C 1.748 178.326 176.600 -0.036 0.000 1.039 124 E CA 0.741 57.120 56.400 -0.034 0.000 0.881 124 E CB -0.901 28.784 29.700 -0.025 0.000 0.970 124 E HN 0.523 nan 8.360 nan 0.000 0.486 125 V N -1.930 117.945 119.914 -0.066 0.000 3.461 125 V HA 0.323 4.443 4.120 -0.000 0.000 0.267 125 V C 1.258 177.289 176.094 -0.105 0.000 1.186 125 V CA -0.065 62.169 62.300 -0.110 0.000 1.154 125 V CB -0.759 30.975 31.823 -0.149 0.000 0.802 125 V HN 0.421 nan 8.190 nan 0.000 0.474 126 L N 0.000 121.227 121.223 0.007 0.000 2.949 126 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 126 L CA 0.000 54.960 54.840 0.199 0.000 0.813 126 L CB 0.000 42.079 42.059 0.033 0.000 0.961 126 L HN 0.000 nan 8.230 nan 0.000 0.502