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 2qr0_1_V DATA FIRST_RESID 13 DATA SEQUENCE EVVKFMDVYQ RSYcHPIETL VDIFQEYPDE IEYIFKPSCV PLMRcGGCcN DATA SEQUENCE DEGLEcVPTE ESNITMQIMR IKPHQGQHIG EMSFLQHNKc EcRPKKD 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 13 E HA 0.000 nan 4.350 nan 0.000 0.291 13 E C 0.000 176.608 176.600 0.013 0.000 1.382 13 E CA 0.000 56.406 56.400 0.011 0.000 0.976 13 E CB 0.000 29.706 29.700 0.010 0.000 0.812 14 V N 1.360 121.284 119.914 0.017 0.000 2.655 14 V HA 0.243 4.363 4.120 0.000 0.000 0.300 14 V C 0.171 176.280 176.094 0.024 0.000 1.044 14 V CA -0.502 61.812 62.300 0.022 0.000 1.095 14 V CB 0.873 32.712 31.823 0.027 0.000 0.952 14 V HN 0.456 nan 8.190 nan 0.000 0.485 15 V N 6.072 126.002 119.914 0.026 0.000 2.498 15 V HA 0.247 4.367 4.120 0.000 0.000 0.279 15 V C 0.587 176.706 176.094 0.041 0.000 1.048 15 V CA -0.788 61.527 62.300 0.025 0.000 0.967 15 V CB 0.787 32.619 31.823 0.015 0.000 0.988 15 V HN 0.856 nan 8.190 nan 0.000 0.473 16 K N 3.306 123.734 120.400 0.047 0.000 2.138 16 K HA 0.238 4.558 4.320 0.000 0.000 0.251 16 K C 0.854 177.520 176.600 0.111 0.000 1.015 16 K CA -0.443 55.895 56.287 0.084 0.000 0.917 16 K CB 0.921 33.468 32.500 0.079 0.000 1.021 16 K HN 0.509 nan 8.250 nan 0.000 0.485 17 F N 1.529 121.492 119.950 0.022 0.000 2.069 17 F HA -0.242 4.285 4.527 0.000 0.000 0.298 17 F C 2.046 177.879 175.800 0.054 0.000 1.113 17 F CA 1.736 59.757 58.000 0.036 0.000 1.214 17 F CB -0.023 38.986 39.000 0.014 0.000 0.978 17 F HN 0.353 nan 8.300 nan 0.000 0.474 18 M N 0.308 119.993 119.600 0.142 0.000 2.213 18 M HA -0.191 4.289 4.480 0.000 0.000 0.263 18 M C 1.631 177.910 176.300 -0.034 0.000 1.062 18 M CA 1.419 56.738 55.300 0.032 0.000 1.105 18 M CB -1.235 31.424 32.600 0.098 0.000 1.385 18 M HN 0.188 nan 8.290 nan 0.000 0.417 19 D N -0.177 120.211 120.400 -0.021 0.000 2.103 19 D HA -0.078 4.562 4.640 0.000 0.000 0.199 19 D C 2.234 178.501 176.300 -0.054 0.000 0.978 19 D CA 0.990 54.975 54.000 -0.025 0.000 0.829 19 D CB -0.217 40.578 40.800 -0.008 0.000 0.981 19 D HN 0.136 nan 8.370 nan 0.000 0.464 20 V N 0.577 120.439 119.914 -0.087 0.000 2.295 20 V HA -0.267 3.854 4.120 0.000 0.000 0.246 20 V C 2.198 178.213 176.094 -0.131 0.000 1.049 20 V CA 1.397 63.636 62.300 -0.102 0.000 1.024 20 V CB -0.666 31.093 31.823 -0.107 0.000 0.648 20 V HN 0.174 nan 8.190 nan 0.000 0.447 21 Y N 0.850 120.926 120.300 -0.373 0.000 2.097 21 Y HA -0.297 4.253 4.550 0.000 0.000 0.282 21 Y C 2.754 178.563 175.900 -0.152 0.000 1.152 21 Y CA 2.195 60.094 58.100 -0.335 0.000 1.136 21 Y CB -0.237 37.893 38.460 -0.551 0.000 0.975 21 Y HN 0.258 nan 8.280 nan 0.000 0.498 22 Q N -0.420 119.419 119.800 0.064 0.000 2.124 22 Q HA -0.194 4.146 4.340 0.000 0.000 0.202 22 Q C 2.253 178.204 176.000 -0.082 0.000 0.977 22 Q CA 1.638 57.455 55.803 0.022 0.000 0.850 22 Q CB -0.146 28.599 28.738 0.011 0.000 0.901 22 Q HN 0.489 nan 8.270 nan 0.000 0.429 23 R N 0.076 120.521 120.500 -0.092 0.000 2.189 23 R HA -0.024 4.316 4.340 0.000 0.000 0.218 23 R C 1.735 177.997 176.300 -0.063 0.000 1.074 23 R CA 1.251 57.282 56.100 -0.115 0.000 0.991 23 R CB 0.182 30.448 30.300 -0.057 0.000 0.883 23 R HN 0.125 nan 8.270 nan 0.000 0.457 24 S N -1.147 114.514 115.700 -0.066 0.000 2.601 24 S HA 0.109 4.579 4.470 0.000 0.000 0.244 24 S C -0.351 174.212 174.600 -0.062 0.000 1.001 24 S CA -0.786 57.391 58.200 -0.038 0.000 0.984 24 S CB 0.004 63.158 63.200 -0.077 0.000 0.842 24 S HN 0.184 nan 8.310 nan 0.000 0.474 25 Y N 1.629 121.808 120.300 -0.203 0.000 2.320 25 Y HA 0.439 4.989 4.550 0.000 0.000 0.324 25 Y C 0.629 176.541 175.900 0.019 0.000 1.190 25 Y CA -1.929 56.050 58.100 -0.201 0.000 1.215 25 Y CB 0.928 39.241 38.460 -0.246 0.000 1.221 25 Y HN 0.368 nan 8.280 nan 0.000 0.486 26 c N 9.426 127.602 118.600 -0.707 0.000 2.250 26 c HA 0.113 4.684 4.570 0.000 0.000 0.405 26 c C -0.305 173.697 174.090 -0.146 0.000 1.516 26 c CA 0.424 56.491 56.329 -0.437 0.000 1.412 26 c CB -2.836 39.327 42.510 -0.579 0.000 2.534 26 c HN 0.916 nan 8.230 nan 0.000 0.621 27 H N 4.415 123.393 119.070 -0.153 0.000 3.008 27 H HA 0.666 5.223 4.556 0.000 0.000 0.354 27 H C -3.368 171.937 175.328 -0.038 0.000 1.252 27 H CA -2.342 53.668 56.048 -0.064 0.000 1.117 27 H CB 0.823 30.577 29.762 -0.013 0.000 1.857 27 H HN 0.309 nan 8.280 nan 0.000 0.547 28 P HA 0.382 nan 4.420 nan 0.000 0.276 28 P C -0.456 176.665 177.300 -0.299 0.000 1.230 28 P CA -0.189 62.814 63.100 -0.162 0.000 0.776 28 P CB 1.085 32.777 31.700 -0.014 0.000 0.888 29 I N 0.229 120.635 120.570 -0.274 0.000 2.827 29 I HA 0.240 4.410 4.170 0.000 0.000 0.298 29 I C -0.337 175.698 176.117 -0.137 0.000 1.235 29 I CA -1.228 59.933 61.300 -0.231 0.000 1.021 29 I CB 2.363 40.160 38.000 -0.337 0.000 1.259 29 I HN 0.227 nan 8.210 nan 0.000 0.427 30 E N 4.200 124.345 120.200 -0.092 0.000 2.383 30 E HA 0.130 4.480 4.350 0.000 0.000 0.257 30 E C -1.188 175.354 176.600 -0.097 0.000 1.079 30 E CA 0.373 56.721 56.400 -0.086 0.000 0.934 30 E CB 0.479 30.142 29.700 -0.062 0.000 0.978 30 E HN 0.507 nan 8.360 nan 0.000 0.462 31 T N 4.766 119.250 114.554 -0.117 0.000 2.885 31 T HA 0.375 4.725 4.350 0.000 0.000 0.285 31 T C -0.242 174.378 174.700 -0.133 0.000 1.019 31 T CA -0.676 61.354 62.100 -0.117 0.000 1.010 31 T CB 0.839 69.633 68.868 -0.124 0.000 1.022 31 T HN 0.379 nan 8.240 nan 0.000 0.466 32 L N 2.936 124.088 121.223 -0.119 0.000 2.255 32 L HA 0.497 4.837 4.340 0.000 0.000 0.289 32 L C -0.546 176.238 176.870 -0.144 0.000 1.046 32 L CA -0.697 54.063 54.840 -0.134 0.000 0.816 32 L CB 0.876 42.873 42.059 -0.103 0.000 1.197 32 L HN 0.342 nan 8.230 nan 0.000 0.427 33 V N 2.274 122.069 119.914 -0.199 0.000 2.435 33 V HA 0.213 4.333 4.120 0.000 0.000 0.290 33 V C 0.074 176.042 176.094 -0.210 0.000 1.030 33 V CA -0.775 61.404 62.300 -0.201 0.000 0.881 33 V CB 1.841 33.511 31.823 -0.257 0.000 0.983 33 V HN 0.577 nan 8.190 nan 0.000 0.445 34 D N 2.945 123.269 120.400 -0.128 0.000 2.390 34 D HA 0.176 4.816 4.640 0.000 0.000 0.249 34 D C 1.116 177.354 176.300 -0.103 0.000 1.144 34 D CA 0.147 54.096 54.000 -0.085 0.000 0.880 34 D CB 1.300 42.104 40.800 0.006 0.000 1.182 34 D HN 0.450 nan 8.370 nan 0.000 0.451 35 I N 3.394 123.884 120.570 -0.135 0.000 2.286 35 I HA -0.261 3.909 4.170 0.000 0.000 0.248 35 I C 2.019 178.145 176.117 0.015 0.000 1.115 35 I CA 0.423 61.611 61.300 -0.185 0.000 1.392 35 I CB -0.164 37.606 38.000 -0.383 0.000 1.065 35 I HN 0.416 nan 8.210 nan 0.000 0.418 36 F N 1.448 121.395 119.950 -0.005 0.000 2.126 36 F HA -0.289 4.239 4.527 0.000 0.000 0.299 36 F C 2.712 178.539 175.800 0.045 0.000 1.096 36 F CA 1.707 59.763 58.000 0.093 0.000 1.255 36 F CB -0.986 38.087 39.000 0.122 0.000 0.997 36 F HN 0.184 nan 8.300 nan 0.000 0.479 37 Q N -0.200 119.705 119.800 0.176 0.000 2.135 37 Q HA -0.203 4.137 4.340 0.000 0.000 0.204 37 Q C 2.016 178.038 176.000 0.037 0.000 0.981 37 Q CA 1.680 57.520 55.803 0.062 0.000 0.856 37 Q CB 0.036 28.788 28.738 0.024 0.000 0.902 37 Q HN 0.308 nan 8.270 nan 0.000 0.425 38 E N -0.505 119.696 120.200 0.002 0.000 2.076 38 E HA -0.072 4.278 4.350 0.000 0.000 0.190 38 E C -0.109 176.562 176.600 0.118 0.000 0.979 38 E CA 0.758 57.137 56.400 -0.035 0.000 0.807 38 E CB 0.256 29.846 29.700 -0.184 0.000 0.761 38 E HN 0.304 nan 8.360 nan 0.000 0.454 39 Y N 0.946 121.284 120.300 0.064 0.000 2.842 39 Y HA 0.243 4.793 4.550 0.000 0.000 0.334 39 Y C -1.691 174.254 175.900 0.076 0.000 1.019 39 Y CA -3.472 54.651 58.100 0.040 0.000 1.258 39 Y CB 0.939 39.397 38.460 -0.002 0.000 1.106 39 Y HN -0.002 nan 8.280 nan 0.000 0.545 40 P HA 0.021 nan 4.420 nan 0.000 0.240 40 P C 0.289 177.560 177.300 -0.049 0.000 1.190 40 P CA 0.774 63.851 63.100 -0.038 0.000 0.781 40 P CB 0.692 32.353 31.700 -0.064 0.000 0.931 41 D N 0.148 120.555 120.400 0.013 0.000 2.277 41 D HA -0.042 4.598 4.640 0.000 0.000 0.208 41 D C 0.557 176.867 176.300 0.016 0.000 0.962 41 D CA 0.740 54.735 54.000 -0.009 0.000 0.865 41 D CB -0.135 40.648 40.800 -0.029 0.000 0.939 41 D HN 0.266 nan 8.370 nan 0.000 0.510 42 E N 1.262 121.510 120.200 0.079 0.000 1.924 42 E HA 0.158 4.508 4.350 0.000 0.000 0.261 42 E C 1.114 177.883 176.600 0.280 0.000 1.088 42 E CA -0.073 56.380 56.400 0.089 0.000 0.909 42 E CB 0.737 30.502 29.700 0.108 0.000 1.112 42 E HN 0.378 nan 8.360 nan 0.000 0.425 43 I N -0.093 120.603 120.570 0.209 0.000 3.790 43 I HA -0.081 4.089 4.170 0.000 0.000 0.305 43 I C 1.888 178.175 176.117 0.282 0.000 1.253 43 I CA -0.060 61.424 61.300 0.306 0.000 1.355 43 I CB -0.261 37.815 38.000 0.126 0.000 1.137 43 I HN 0.174 nan 8.210 nan 0.000 0.435 44 E N 2.359 122.708 120.200 0.249 0.000 2.187 44 E HA -0.208 4.142 4.350 0.000 0.000 0.199 44 E C 0.273 177.024 176.600 0.251 0.000 1.004 44 E CA 1.292 57.850 56.400 0.264 0.000 0.813 44 E CB -0.700 29.191 29.700 0.319 0.000 0.736 44 E HN 0.556 nan 8.360 nan 0.000 0.468 45 Y N 0.340 120.569 120.300 -0.118 0.000 2.307 45 Y HA 0.391 4.941 4.550 0.000 0.000 0.324 45 Y C 0.911 176.483 175.900 -0.547 0.000 1.238 45 Y CA -1.089 56.791 58.100 -0.366 0.000 1.280 45 Y CB 1.083 39.167 38.460 -0.626 0.000 1.248 45 Y HN -0.181 nan 8.280 nan 0.000 0.508 46 I N 2.990 123.333 120.570 -0.378 0.000 2.378 46 I HA 0.205 4.376 4.170 0.000 0.000 0.291 46 I C -1.129 174.750 176.117 -0.397 0.000 0.992 46 I CA -0.616 60.453 61.300 -0.385 0.000 1.154 46 I CB 1.129 39.013 38.000 -0.194 0.000 1.315 46 I HN 0.398 nan 8.210 nan 0.000 0.448 47 F N 5.319 125.229 119.950 -0.066 0.000 2.420 47 F HA 0.447 4.974 4.527 0.000 0.000 0.342 47 F C 0.434 176.206 175.800 -0.046 0.000 1.113 47 F CA -0.639 57.345 58.000 -0.027 0.000 1.059 47 F CB 1.154 40.136 39.000 -0.029 0.000 1.128 47 F HN 0.245 nan 8.300 nan 0.000 0.475 48 K N 5.364 125.863 120.400 0.165 0.000 2.463 48 K HA 0.408 4.728 4.320 0.000 0.000 0.255 48 K C -2.741 173.903 176.600 0.073 0.000 0.942 48 K CA -2.075 54.258 56.287 0.077 0.000 0.814 48 K CB 1.890 34.410 32.500 0.034 0.000 1.122 48 K HN 0.241 nan 8.250 nan 0.000 0.425 49 P HA -0.010 nan 4.420 nan 0.000 0.272 49 P C 0.351 177.666 177.300 0.026 0.000 1.230 49 P CA -0.123 62.985 63.100 0.013 0.000 0.788 49 P CB 1.072 32.759 31.700 -0.021 0.000 0.949 50 S N -0.145 115.558 115.700 0.005 0.000 2.522 50 S HA 0.015 4.485 4.470 0.000 0.000 0.227 50 S C 0.970 175.536 174.600 -0.057 0.000 0.986 50 S CA 0.202 58.404 58.200 0.004 0.000 0.929 50 S CB -1.148 62.038 63.200 -0.023 0.000 0.769 50 S HN 0.734 nan 8.310 nan 0.000 0.529 51 C N 0.083 119.328 119.300 -0.092 0.000 3.080 51 C HA 0.961 5.421 4.460 0.000 0.000 0.307 51 C C -0.564 174.299 174.990 -0.212 0.000 1.311 51 C CA -0.596 58.327 59.018 -0.159 0.000 1.533 51 C CB 1.206 28.875 27.740 -0.120 0.000 1.970 51 C HN 0.627 nan 8.230 nan 0.000 0.467 52 V N -2.674 117.050 119.914 -0.318 0.000 3.007 52 V HA 0.893 5.013 4.120 0.000 0.000 0.311 52 V C -3.017 172.893 176.094 -0.307 0.000 1.120 52 V CA -1.904 60.183 62.300 -0.356 0.000 0.980 52 V CB 1.932 33.371 31.823 -0.640 0.000 1.033 52 V HN 0.900 nan 8.190 nan 0.000 0.429 53 P HA 0.559 nan 4.420 nan 0.000 0.291 53 P C -1.076 176.112 177.300 -0.188 0.000 1.340 53 P CA -0.116 62.878 63.100 -0.177 0.000 0.799 53 P CB 1.028 32.657 31.700 -0.119 0.000 0.917 54 L N 3.306 124.410 121.223 -0.200 0.000 2.323 54 L HA 0.578 4.918 4.340 0.000 0.000 0.265 54 L C 0.567 177.342 176.870 -0.158 0.000 1.012 54 L CA -1.262 53.466 54.840 -0.187 0.000 0.820 54 L CB 1.785 43.699 42.059 -0.242 0.000 1.334 54 L HN 0.132 nan 8.230 nan 0.000 0.427 55 M N 2.528 122.044 119.600 -0.140 0.000 2.120 55 M HA 0.414 4.894 4.480 0.000 0.000 0.354 55 M C -0.533 175.655 176.300 -0.187 0.000 1.287 55 M CA -0.061 55.166 55.300 -0.122 0.000 1.103 55 M CB 0.516 33.077 32.600 -0.065 0.000 1.623 55 M HN 0.418 nan 8.290 nan 0.000 0.471 56 R N 1.272 121.672 120.500 -0.166 0.000 2.771 56 R HA 0.443 4.783 4.340 0.000 0.000 0.274 56 R C -1.249 175.061 176.300 0.016 0.000 0.987 56 R CA -0.608 55.397 56.100 -0.159 0.000 0.908 56 R CB 1.825 31.997 30.300 -0.213 0.000 1.213 56 R HN 0.680 nan 8.270 nan 0.000 0.468 57 c N 2.130 120.882 118.600 0.254 0.000 2.619 57 c HA 0.489 5.059 4.570 0.000 0.000 0.389 57 c C 1.210 175.276 174.090 -0.041 0.000 1.314 57 c CA 0.031 56.390 56.329 0.049 0.000 1.678 57 c CB -0.761 41.753 42.510 0.006 0.000 2.398 57 c HN 0.783 nan 8.230 nan 0.000 0.582 58 G N 1.782 110.505 108.800 -0.128 0.000 3.175 58 G HA2 0.839 4.799 3.960 0.000 0.000 0.255 58 G HA3 0.839 4.799 3.960 0.000 0.000 0.255 58 G C -0.165 174.652 174.900 -0.139 0.000 1.352 58 G CA 0.166 45.191 45.100 -0.125 0.000 1.037 58 G HN 1.468 nan 8.290 nan 0.000 0.556 59 G N -2.430 106.308 108.800 -0.103 0.000 2.746 59 G HA2 0.294 4.254 3.960 0.000 0.000 0.685 59 G HA3 0.294 4.254 3.960 0.000 0.000 0.685 59 G C 0.009 174.839 174.900 -0.118 0.000 1.350 59 G CA -0.180 44.869 45.100 -0.085 0.000 0.837 59 G HN 2.049 nan 8.290 nan 0.000 0.564 60 C N -1.467 117.757 119.300 -0.126 0.000 2.435 60 C HA 0.732 5.192 4.460 0.000 0.000 0.333 60 C C 1.541 176.433 174.990 -0.163 0.000 1.202 60 C CA -0.228 58.720 59.018 -0.117 0.000 1.830 60 C CB 0.869 28.568 27.740 -0.069 0.000 2.326 60 C HN 1.093 nan 8.230 nan 0.000 0.507 61 c N 1.440 119.972 118.600 -0.113 0.000 2.696 61 c HA 0.190 4.760 4.570 0.000 0.000 0.264 61 c C 0.692 174.840 174.090 0.095 0.000 1.288 61 c CA 0.020 56.317 56.329 -0.052 0.000 1.717 61 c CB -2.019 40.460 42.510 -0.052 0.000 1.893 61 c HN 1.015 nan 8.230 nan 0.000 0.577 62 N N 2.182 120.916 118.700 0.056 0.000 2.746 62 N HA -0.143 4.597 4.740 0.000 0.000 0.250 62 N C -0.922 174.645 175.510 0.096 0.000 1.055 62 N CA 1.530 54.636 53.050 0.094 0.000 0.699 62 N CB -1.140 37.447 38.487 0.166 0.000 0.919 62 N HN 0.747 nan 8.380 nan 0.000 0.548 63 D N -0.715 119.721 120.400 0.060 0.000 2.625 63 D HA 0.034 4.675 4.640 0.000 0.000 0.203 63 D C 0.279 176.597 176.300 0.030 0.000 1.230 63 D CA -0.340 53.691 54.000 0.051 0.000 0.784 63 D CB 0.832 41.666 40.800 0.058 0.000 1.936 63 D HN -0.119 nan 8.370 nan 0.000 0.522 64 E N 1.740 121.955 120.200 0.026 0.000 2.268 64 E HA -0.025 4.325 4.350 0.000 0.000 0.195 64 E C 1.550 178.157 176.600 0.012 0.000 0.995 64 E CA 0.733 57.142 56.400 0.016 0.000 0.836 64 E CB 0.179 29.888 29.700 0.016 0.000 0.763 64 E HN 0.568 nan 8.360 nan 0.000 0.491 65 G N 0.251 109.061 108.800 0.016 0.000 3.181 65 G HA2 0.225 4.185 3.960 0.000 0.000 0.219 65 G HA3 0.225 4.185 3.960 0.000 0.000 0.219 65 G C 0.453 175.359 174.900 0.010 0.000 1.182 65 G CA -0.088 45.019 45.100 0.012 0.000 0.791 65 G HN -0.013 nan 8.290 nan 0.000 0.537 66 L N 0.094 121.322 121.223 0.008 0.000 2.388 66 L HA 0.562 4.902 4.340 0.000 0.000 0.264 66 L C -0.638 176.224 176.870 -0.014 0.000 0.998 66 L CA -1.090 53.751 54.840 0.002 0.000 0.817 66 L CB 2.552 44.619 42.059 0.013 0.000 1.338 66 L HN 0.280 nan 8.230 nan 0.000 0.414 67 E N 0.421 120.606 120.200 -0.026 0.000 2.312 67 E HA 0.430 4.780 4.350 0.000 0.000 0.267 67 E C -1.372 175.189 176.600 -0.064 0.000 0.894 67 E CA -0.883 55.492 56.400 -0.042 0.000 0.773 67 E CB 2.217 31.896 29.700 -0.034 0.000 1.241 67 E HN 0.495 nan 8.360 nan 0.000 0.432 68 c N 3.169 121.717 118.600 -0.086 0.000 2.303 68 c HA 0.627 5.197 4.570 0.000 0.000 0.341 68 c C 0.003 174.034 174.090 -0.100 0.000 1.244 68 c CA -0.033 56.227 56.329 -0.115 0.000 1.765 68 c CB -1.229 41.191 42.510 -0.149 0.000 2.379 68 c HN 0.526 nan 8.230 nan 0.000 0.530 69 V N 4.825 124.674 119.914 -0.108 0.000 3.040 69 V HA 0.835 4.955 4.120 0.000 0.000 0.312 69 V C -2.680 173.308 176.094 -0.177 0.000 1.115 69 V CA -2.024 60.199 62.300 -0.128 0.000 0.998 69 V CB 1.876 33.641 31.823 -0.096 0.000 1.042 69 V HN 0.708 nan 8.190 nan 0.000 0.433 70 P HA 0.412 nan 4.420 nan 0.000 0.279 70 P C 0.013 177.199 177.300 -0.190 0.000 1.252 70 P CA 0.244 63.139 63.100 -0.343 0.000 0.811 70 P CB 1.909 33.142 31.700 -0.779 0.000 1.035 71 T N -2.542 111.935 114.554 -0.129 0.000 3.174 71 T HA 0.135 4.485 4.350 0.000 0.000 0.252 71 T C 0.359 175.030 174.700 -0.048 0.000 0.984 71 T CA 0.095 62.152 62.100 -0.071 0.000 1.113 71 T CB -0.444 68.400 68.868 -0.042 0.000 1.088 71 T HN 0.407 nan 8.240 nan 0.000 0.442 72 E N 1.709 121.888 120.200 -0.034 0.000 2.081 72 E HA 0.303 4.653 4.350 0.000 0.000 0.281 72 E C -0.985 175.624 176.600 0.015 0.000 0.986 72 E CA -0.307 56.090 56.400 -0.005 0.000 0.796 72 E CB 0.765 30.469 29.700 0.007 0.000 1.085 72 E HN 0.483 nan 8.360 nan 0.000 0.398 73 E N 1.897 122.116 120.200 0.030 0.000 2.222 73 E HA 0.420 4.771 4.350 0.000 0.000 0.267 73 E C -0.672 175.966 176.600 0.064 0.000 0.963 73 E CA -0.642 55.807 56.400 0.082 0.000 0.837 73 E CB 1.866 31.619 29.700 0.089 0.000 1.183 73 E HN 0.548 nan 8.360 nan 0.000 0.403 74 S N 1.553 117.296 115.700 0.072 0.000 2.705 74 S HA 0.509 4.980 4.470 0.000 0.000 0.280 74 S C -1.015 173.613 174.600 0.046 0.000 1.174 74 S CA -1.079 57.150 58.200 0.048 0.000 0.823 74 S CB 1.413 64.636 63.200 0.038 0.000 1.162 74 S HN 0.385 nan 8.310 nan 0.000 0.487 75 N N 0.212 118.934 118.700 0.036 0.000 2.269 75 N HA 0.630 5.370 4.740 0.000 0.000 0.304 75 N C -1.530 174.001 175.510 0.035 0.000 1.072 75 N CA -0.418 52.654 53.050 0.036 0.000 0.802 75 N CB 1.940 40.443 38.487 0.026 0.000 1.348 75 N HN 0.788 nan 8.380 nan 0.000 0.484 76 I N 0.276 120.877 120.570 0.052 0.000 2.647 76 I HA 0.382 4.552 4.170 0.000 0.000 0.295 76 I C -0.806 175.356 176.117 0.075 0.000 1.078 76 I CA -0.320 61.014 61.300 0.058 0.000 1.048 76 I CB 1.868 39.903 38.000 0.058 0.000 1.239 76 I HN 0.281 nan 8.210 nan 0.000 0.421 77 T N 8.055 122.639 114.554 0.051 0.000 2.797 77 T HA 0.599 4.949 4.350 0.000 0.000 0.279 77 T C -0.503 174.236 174.700 0.066 0.000 0.991 77 T CA -0.482 61.636 62.100 0.032 0.000 0.979 77 T CB 1.225 70.093 68.868 0.001 0.000 0.943 77 T HN 0.441 nan 8.240 nan 0.000 0.444 78 M N 2.361 122.019 119.600 0.095 0.000 2.464 78 M HA 0.363 4.843 4.480 0.000 0.000 0.308 78 M C -0.326 176.024 176.300 0.083 0.000 1.127 78 M CA -0.840 54.529 55.300 0.116 0.000 0.913 78 M CB 2.553 35.281 32.600 0.213 0.000 1.689 78 M HN 0.408 nan 8.290 nan 0.000 0.445 79 Q N 3.145 122.979 119.800 0.058 0.000 2.286 79 Q HA 0.391 4.731 4.340 0.000 0.000 0.267 79 Q C -0.975 175.060 176.000 0.059 0.000 1.028 79 Q CA 0.263 56.093 55.803 0.045 0.000 0.901 79 Q CB 0.916 29.673 28.738 0.032 0.000 1.183 79 Q HN 0.413 nan 8.270 nan 0.000 0.392 80 I N 3.227 123.835 120.570 0.064 0.000 2.498 80 I HA 0.228 4.398 4.170 0.000 0.000 0.290 80 I C -0.168 175.996 176.117 0.077 0.000 1.032 80 I CA -1.120 60.234 61.300 0.090 0.000 1.073 80 I CB 1.592 39.672 38.000 0.133 0.000 1.251 80 I HN 0.638 nan 8.210 nan 0.000 0.426 81 M N 7.414 127.061 119.600 0.080 0.000 2.188 81 M HA 0.274 4.754 4.480 0.000 0.000 0.354 81 M C -0.550 175.812 176.300 0.103 0.000 1.342 81 M CA 0.589 55.920 55.300 0.052 0.000 1.117 81 M CB -0.025 32.600 32.600 0.042 0.000 1.670 81 M HN 0.410 nan 8.290 nan 0.000 0.466 82 R N 6.659 127.170 120.500 0.018 0.000 2.358 82 R HA 0.535 4.875 4.340 0.000 0.000 0.309 82 R C -1.084 175.185 176.300 -0.052 0.000 1.026 82 R CA -0.488 55.645 56.100 0.056 0.000 0.909 82 R CB 0.355 30.776 30.300 0.202 0.000 1.153 82 R HN 0.728 nan 8.270 nan 0.000 0.515 83 I N 2.292 122.797 120.570 -0.108 0.000 2.428 83 I HA 0.194 4.364 4.170 0.000 0.000 0.289 83 I C 0.356 176.332 176.117 -0.235 0.000 1.019 83 I CA -0.304 60.920 61.300 -0.127 0.000 1.351 83 I CB 1.117 39.055 38.000 -0.104 0.000 1.412 83 I HN 0.384 nan 8.210 nan 0.000 0.513 84 K N 8.070 128.333 120.400 -0.228 0.000 2.579 84 K HA 0.384 4.704 4.320 0.000 0.000 0.225 84 K C -2.541 173.973 176.600 -0.144 0.000 0.992 84 K CA -1.754 54.378 56.287 -0.257 0.000 1.018 84 K CB 1.098 33.376 32.500 -0.371 0.000 1.249 84 K HN 0.180 nan 8.250 nan 0.000 0.489 85 P HA -0.114 nan 4.420 nan 0.000 0.263 85 P C -0.739 176.539 177.300 -0.038 0.000 1.175 85 P CA 0.704 63.728 63.100 -0.127 0.000 0.761 85 P CB 0.225 31.883 31.700 -0.070 0.000 0.794 86 H N -0.313 118.729 119.070 -0.047 0.000 2.899 86 H HA -0.199 4.357 4.556 0.000 0.000 0.282 86 H C 0.639 175.939 175.328 -0.048 0.000 1.198 86 H CA 1.400 57.424 56.048 -0.040 0.000 1.140 86 H CB -1.573 28.172 29.762 -0.030 0.000 1.317 86 H HN 0.589 nan 8.280 nan 0.000 0.375 87 Q N -0.845 118.953 119.800 -0.004 0.000 1.914 87 Q HA 0.456 4.796 4.340 0.000 0.000 0.153 87 Q C 0.629 176.586 176.000 -0.071 0.000 0.517 87 Q CA 0.473 56.255 55.803 -0.035 0.000 0.790 87 Q CB 1.895 30.600 28.738 -0.056 0.000 0.992 87 Q HN 0.385 nan 8.270 nan 0.000 0.318 88 G N 0.292 109.029 108.800 -0.105 0.000 2.466 88 G HA2 0.421 4.381 3.960 0.000 0.000 0.291 88 G HA3 0.421 4.381 3.960 0.000 0.000 0.291 88 G C -2.037 172.811 174.900 -0.086 0.000 1.460 88 G CA -0.722 44.316 45.100 -0.103 0.000 0.791 88 G HN 0.219 nan 8.290 nan 0.000 0.505 89 Q N -0.501 119.287 119.800 -0.020 0.000 2.399 89 Q HA 0.837 5.177 4.340 0.000 0.000 0.276 89 Q C -1.008 175.134 176.000 0.236 0.000 1.098 89 Q CA -1.204 54.658 55.803 0.098 0.000 0.827 89 Q CB 2.902 31.660 28.738 0.033 0.000 1.386 89 Q HN 0.921 nan 8.270 nan 0.000 0.443 90 H N -1.008 118.049 119.070 -0.021 0.000 3.024 90 H HA 0.337 4.893 4.556 0.000 0.000 0.324 90 H C -1.433 173.922 175.328 0.045 0.000 1.347 90 H CA -1.229 54.825 56.048 0.010 0.000 1.182 90 H CB 0.367 30.136 29.762 0.012 0.000 1.889 90 H HN 0.594 nan 8.280 nan 0.000 0.528 91 I N 2.172 122.766 120.570 0.040 0.000 2.308 91 I HA 0.361 4.531 4.170 0.000 0.000 0.293 91 I C 1.102 177.192 176.117 -0.044 0.000 1.078 91 I CA 0.384 61.675 61.300 -0.014 0.000 1.292 91 I CB 0.206 38.222 38.000 0.026 0.000 1.423 91 I HN 0.743 nan 8.210 nan 0.000 0.493 92 G N 5.516 114.251 108.800 -0.107 0.000 2.420 92 G HA2 0.485 4.445 3.960 0.000 0.000 0.331 92 G HA3 0.485 4.445 3.960 0.000 0.000 0.331 92 G C -0.540 174.360 174.900 -0.001 0.000 1.168 92 G CA -0.511 44.558 45.100 -0.052 0.000 0.936 92 G HN 0.574 nan 8.290 nan 0.000 0.479 93 E N 1.208 121.413 120.200 0.008 0.000 2.152 93 E HA 0.252 4.602 4.350 0.000 0.000 0.285 93 E C -0.187 176.392 176.600 -0.035 0.000 1.043 93 E CA 0.183 56.582 56.400 -0.002 0.000 0.839 93 E CB 1.195 30.895 29.700 0.001 0.000 1.069 93 E HN 0.312 nan 8.360 nan 0.000 0.399 94 M N 2.094 121.648 119.600 -0.076 0.000 2.227 94 M HA 0.214 4.694 4.480 0.000 0.000 0.335 94 M C -0.114 175.926 176.300 -0.433 0.000 1.053 94 M CA -0.608 54.554 55.300 -0.230 0.000 0.973 94 M CB 2.062 34.489 32.600 -0.289 0.000 1.623 94 M HN 0.305 nan 8.290 nan 0.000 0.434 95 S N 2.674 118.142 115.700 -0.387 0.000 2.562 95 S HA 0.732 5.202 4.470 0.000 0.000 0.275 95 S C -1.169 173.062 174.600 -0.615 0.000 1.281 95 S CA -0.287 57.720 58.200 -0.321 0.000 1.045 95 S CB 0.421 63.553 63.200 -0.113 0.000 0.962 95 S HN 0.448 nan 8.310 nan 0.000 0.503 96 F N 2.277 122.206 119.950 -0.036 0.000 2.588 96 F HA 0.500 5.027 4.527 0.000 0.000 0.310 96 F C -0.351 175.406 175.800 -0.072 0.000 1.082 96 F CA -1.049 56.888 58.000 -0.106 0.000 0.929 96 F CB 1.548 40.446 39.000 -0.170 0.000 1.254 96 F HN 0.476 nan 8.300 nan 0.000 0.455 97 L N 2.926 124.222 121.223 0.121 0.000 2.331 97 L HA 0.390 4.730 4.340 0.000 0.000 0.278 97 L C -0.502 176.347 176.870 -0.035 0.000 1.106 97 L CA 0.406 55.274 54.840 0.048 0.000 0.824 97 L CB 0.499 42.587 42.059 0.048 0.000 1.142 97 L HN 0.616 nan 8.230 nan 0.000 0.443 98 Q N 3.144 122.932 119.800 -0.020 0.000 2.416 98 Q HA 0.433 4.773 4.340 0.000 0.000 0.279 98 Q C -1.373 174.650 176.000 0.039 0.000 1.101 98 Q CA -0.838 54.916 55.803 -0.083 0.000 0.830 98 Q CB 2.109 30.830 28.738 -0.027 0.000 1.402 98 Q HN 0.681 nan 8.270 nan 0.000 0.445 99 H N 0.657 119.713 119.070 -0.023 0.000 2.466 99 H HA 0.289 4.845 4.556 0.000 0.000 0.338 99 H C -0.030 175.285 175.328 -0.022 0.000 1.091 99 H CA -0.781 55.252 56.048 -0.026 0.000 1.207 99 H CB 1.271 31.008 29.762 -0.042 0.000 1.466 99 H HN 0.506 nan 8.280 nan 0.000 0.493 100 N N 1.513 120.279 118.700 0.109 0.000 2.414 100 N HA 0.057 4.797 4.740 0.000 0.000 0.177 100 N C -0.270 175.266 175.510 0.044 0.000 1.062 100 N CA 0.580 53.665 53.050 0.059 0.000 0.890 100 N CB 0.866 39.379 38.487 0.043 0.000 1.070 100 N HN 0.486 nan 8.380 nan 0.000 0.454 101 K N -0.087 120.329 120.400 0.028 0.000 2.525 101 K HA 0.455 4.775 4.320 0.000 0.000 0.254 101 K C -1.531 175.054 176.600 -0.024 0.000 0.934 101 K CA -0.469 55.825 56.287 0.013 0.000 0.802 101 K CB 2.050 34.557 32.500 0.012 0.000 1.295 101 K HN -0.080 nan 8.250 nan 0.000 0.433 102 c N 1.366 119.953 118.600 -0.021 0.000 2.562 102 c HA 0.634 5.205 4.570 0.000 0.000 0.332 102 c C -0.473 173.588 174.090 -0.048 0.000 1.201 102 c CA -0.709 55.582 56.329 -0.063 0.000 1.803 102 c CB 1.399 43.863 42.510 -0.077 0.000 2.328 102 c HN 0.841 nan 8.230 nan 0.000 0.500 103 E N -0.433 119.725 120.200 -0.069 0.000 2.366 103 E HA 0.409 4.759 4.350 0.000 0.000 0.278 103 E C -1.577 174.982 176.600 -0.067 0.000 0.923 103 E CA -0.443 55.931 56.400 -0.044 0.000 0.761 103 E CB 1.760 31.449 29.700 -0.018 0.000 1.231 103 E HN 0.763 nan 8.360 nan 0.000 0.443 104 c N 3.025 121.597 118.600 -0.046 0.000 2.499 104 c HA 0.540 5.110 4.570 0.000 0.000 0.386 104 c C 0.101 174.184 174.090 -0.012 0.000 1.293 104 c CA -0.420 55.883 56.329 -0.044 0.000 1.884 104 c CB -0.583 41.920 42.510 -0.011 0.000 2.509 104 c HN 0.447 nan 8.230 nan 0.000 0.566 105 R N 2.617 123.104 120.500 -0.022 0.000 2.799 105 R HA 0.519 4.859 4.340 0.000 0.000 0.270 105 R C -2.999 173.296 176.300 -0.010 0.000 1.010 105 R CA -1.688 54.404 56.100 -0.013 0.000 0.916 105 R CB 1.671 31.957 30.300 -0.023 0.000 1.228 105 R HN 0.313 nan 8.270 nan 0.000 0.469 106 P HA 0.195 nan 4.420 nan 0.000 0.275 106 P C -0.820 176.476 177.300 -0.007 0.000 1.228 106 P CA -0.351 62.748 63.100 -0.002 0.000 0.786 106 P CB 0.610 32.311 31.700 0.002 0.000 0.927 107 K N 2.615 123.011 120.400 -0.005 0.000 2.339 107 K HA 0.170 4.490 4.320 0.000 0.000 0.286 107 K C 0.180 176.777 176.600 -0.005 0.000 1.050 107 K CA -0.138 56.145 56.287 -0.007 0.000 0.956 107 K CB 0.392 32.889 32.500 -0.005 0.000 0.990 107 K HN 0.344 nan 8.250 nan 0.000 0.475 108 K N 1.577 121.973 120.400 -0.007 0.000 2.098 108 K HA 0.122 4.442 4.320 0.000 0.000 0.257 108 K C -0.060 176.538 176.600 -0.004 0.000 0.999 108 K CA -0.721 55.563 56.287 -0.005 0.000 0.924 108 K CB 0.694 33.190 32.500 -0.006 0.000 1.028 108 K HN 0.456 nan 8.250 nan 0.000 0.466 109 D N 0.000 120.398 120.400 -0.003 0.000 6.856 109 D HA 0.000 4.640 4.640 0.000 0.000 0.175 109 D CA 0.000 53.999 54.000 -0.002 0.000 0.868 109 D CB 0.000 40.799 40.800 -0.001 0.000 0.688 109 D HN 0.000 nan 8.370 nan 0.000 0.683