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 2vpf_1_F DATA FIRST_RESID 13 DATA SEQUENCE EVVKFMDVYQ RSYcHPIETL VDIFQEYPDE IEYIFKPSCV PLMRcGGCcN DATA SEQUENCE DEGLEcVPTE ESNITMQIMR IKPHQGQHIG EMSFLQHNKc EcRPKK 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 0.000 176.612 176.600 0.019 0.000 1.382 13 E CA 0.000 56.409 56.400 0.015 0.000 0.976 13 E CB 0.000 29.709 29.700 0.015 0.000 0.812 14 V N 1.599 121.526 119.914 0.022 0.000 2.614 14 V HA 0.391 4.511 4.120 -0.000 0.000 0.291 14 V C 0.684 176.799 176.094 0.034 0.000 1.049 14 V CA -0.549 61.768 62.300 0.029 0.000 1.038 14 V CB 1.403 33.245 31.823 0.031 0.000 0.980 14 V HN 0.752 nan 8.190 nan 0.000 0.481 15 V N 6.501 126.438 119.914 0.038 0.000 2.508 15 V HA 0.186 4.305 4.120 -0.000 0.000 0.281 15 V C 0.552 176.681 176.094 0.059 0.000 1.041 15 V CA -0.742 61.582 62.300 0.040 0.000 1.016 15 V CB 0.745 32.590 31.823 0.036 0.000 0.984 15 V HN 0.724 nan 8.190 nan 0.000 0.478 16 K N 3.204 123.639 120.400 0.058 0.000 2.258 16 K HA 0.147 4.467 4.320 -0.000 0.000 0.264 16 K C 0.722 177.391 176.600 0.114 0.000 1.007 16 K CA -0.374 55.966 56.287 0.088 0.000 0.941 16 K CB 0.293 32.836 32.500 0.071 0.000 0.966 16 K HN 0.546 nan 8.250 nan 0.000 0.480 17 F N 2.507 122.468 119.950 0.019 0.000 2.043 17 F HA -0.301 4.226 4.527 0.001 0.000 0.297 17 F C 2.246 178.074 175.800 0.047 0.000 1.118 17 F CA 2.090 60.103 58.000 0.022 0.000 1.202 17 F CB -0.173 38.818 39.000 -0.015 0.000 0.965 17 F HN 0.632 nan 8.300 nan 0.000 0.482 18 M N 0.071 119.645 119.600 -0.043 0.000 2.108 18 M HA -0.254 4.226 4.480 -0.000 0.000 0.261 18 M C 1.679 177.934 176.300 -0.075 0.000 1.066 18 M CA 2.324 57.560 55.300 -0.106 0.000 1.107 18 M CB -0.474 32.133 32.600 0.011 0.000 1.356 18 M HN 0.168 nan 8.290 nan 0.000 0.406 19 D N -0.156 120.222 120.400 -0.036 0.000 2.117 19 D HA -0.125 4.515 4.640 -0.000 0.000 0.198 19 D C 2.048 178.327 176.300 -0.035 0.000 0.982 19 D CA 1.807 55.792 54.000 -0.025 0.000 0.828 19 D CB -0.492 40.306 40.800 -0.004 0.000 0.967 19 D HN 0.397 nan 8.370 nan 0.000 0.464 20 V N 0.563 120.454 119.914 -0.038 0.000 2.295 20 V HA -0.280 3.840 4.120 -0.000 0.000 0.246 20 V C 2.365 178.438 176.094 -0.036 0.000 1.049 20 V CA 1.376 63.662 62.300 -0.024 0.000 1.024 20 V CB -1.179 30.646 31.823 0.004 0.000 0.648 20 V HN 0.061 nan 8.190 nan 0.000 0.447 21 Y N 1.362 121.485 120.300 -0.294 0.000 2.128 21 Y HA -0.270 4.280 4.550 -0.000 0.000 0.284 21 Y C 2.774 178.596 175.900 -0.131 0.000 1.154 21 Y CA 2.233 60.161 58.100 -0.286 0.000 1.149 21 Y CB -0.395 37.723 38.460 -0.571 0.000 0.976 21 Y HN 0.266 nan 8.280 nan 0.000 0.505 22 Q N -0.495 119.248 119.800 -0.094 0.000 2.079 22 Q HA -0.178 4.162 4.340 -0.000 0.000 0.200 22 Q C 2.302 178.221 176.000 -0.135 0.000 0.974 22 Q CA 1.531 57.249 55.803 -0.142 0.000 0.840 22 Q CB -0.161 28.523 28.738 -0.090 0.000 0.898 22 Q HN 0.466 nan 8.270 nan 0.000 0.430 23 R N 0.061 120.510 120.500 -0.086 0.000 2.148 23 R HA -0.056 4.284 4.340 -0.000 0.000 0.227 23 R C 2.310 178.627 176.300 0.029 0.000 1.103 23 R CA 1.469 57.535 56.100 -0.057 0.000 0.983 23 R CB -0.054 30.236 30.300 -0.015 0.000 0.874 23 R HN 0.235 nan 8.270 nan 0.000 0.451 24 S N -1.072 114.636 115.700 0.013 0.000 2.517 24 S HA -0.015 4.455 4.470 -0.000 0.000 0.214 24 S C 0.476 175.107 174.600 0.051 0.000 0.991 24 S CA -0.529 57.700 58.200 0.049 0.000 0.906 24 S CB -0.146 63.064 63.200 0.016 0.000 0.789 24 S HN 0.247 nan 8.310 nan 0.000 0.513 25 Y N 2.432 122.656 120.300 -0.125 0.000 2.511 25 Y HA 0.248 4.798 4.550 -0.001 0.000 0.332 25 Y C 0.893 176.836 175.900 0.072 0.000 1.177 25 Y CA -1.052 56.967 58.100 -0.135 0.000 1.422 25 Y CB 0.286 38.554 38.460 -0.320 0.000 1.271 25 Y HN 0.359 nan 8.280 nan 0.000 0.550 26 c N 9.718 127.985 118.600 -0.555 0.000 1.362 26 c HA -0.022 4.548 4.570 -0.000 0.000 0.472 26 c C -0.219 173.889 174.090 0.031 0.000 1.439 26 c CA 0.985 57.120 56.329 -0.324 0.000 1.692 26 c CB -2.635 39.535 42.510 -0.567 0.000 3.104 26 c HN 0.985 nan 8.230 nan 0.000 0.586 27 H N 3.509 122.534 119.070 -0.074 0.000 2.950 27 H HA 0.480 5.036 4.556 -0.000 0.000 0.307 27 H C -3.453 171.874 175.328 -0.003 0.000 1.403 27 H CA -1.853 54.187 56.048 -0.013 0.000 1.145 27 H CB 0.612 30.382 29.762 0.014 0.000 1.844 27 H HN 0.258 nan 8.280 nan 0.000 0.515 28 P HA 0.317 nan 4.420 nan 0.000 0.271 28 P C -0.344 176.862 177.300 -0.156 0.000 1.226 28 P CA 0.046 63.113 63.100 -0.055 0.000 0.765 28 P CB 0.586 32.316 31.700 0.049 0.000 0.835 29 I N 0.918 121.371 120.570 -0.195 0.000 2.828 29 I HA 0.318 4.488 4.170 -0.000 0.000 0.302 29 I C -0.210 175.846 176.117 -0.102 0.000 1.101 29 I CA -1.374 59.828 61.300 -0.163 0.000 1.031 29 I CB 2.247 40.094 38.000 -0.254 0.000 1.231 29 I HN 0.174 nan 8.210 nan 0.000 0.427 30 E N 3.824 123.986 120.200 -0.065 0.000 2.328 30 E HA 0.165 4.515 4.350 -0.000 0.000 0.265 30 E C -1.271 175.283 176.600 -0.077 0.000 1.057 30 E CA 0.243 56.604 56.400 -0.065 0.000 0.916 30 E CB 0.543 30.216 29.700 -0.045 0.000 0.993 30 E HN 0.534 nan 8.360 nan 0.000 0.446 31 T N 5.394 119.890 114.554 -0.096 0.000 2.848 31 T HA 0.281 4.630 4.350 -0.000 0.000 0.285 31 T C -0.818 173.819 174.700 -0.105 0.000 0.995 31 T CA -0.802 61.239 62.100 -0.099 0.000 0.970 31 T CB 0.795 69.593 68.868 -0.117 0.000 0.976 31 T HN 0.265 nan 8.240 nan 0.000 0.441 32 L N 4.177 125.347 121.223 -0.089 0.000 2.261 32 L HA 0.457 4.797 4.340 -0.000 0.000 0.289 32 L C -0.246 176.565 176.870 -0.099 0.000 1.059 32 L CA -0.292 54.491 54.840 -0.095 0.000 0.816 32 L CB 0.542 42.560 42.059 -0.068 0.000 1.191 32 L HN 0.455 nan 8.230 nan 0.000 0.431 33 V N 2.893 122.724 119.914 -0.137 0.000 2.459 33 V HA 0.242 4.362 4.120 -0.000 0.000 0.295 33 V C 0.051 176.079 176.094 -0.110 0.000 1.029 33 V CA -1.116 61.109 62.300 -0.125 0.000 0.874 33 V CB 2.077 33.801 31.823 -0.165 0.000 0.985 33 V HN 0.678 nan 8.190 nan 0.000 0.438 34 D N 2.890 123.266 120.400 -0.040 0.000 2.417 34 D HA 0.185 4.825 4.640 -0.000 0.000 0.250 34 D C 1.071 177.390 176.300 0.032 0.000 1.166 34 D CA 0.073 54.082 54.000 0.016 0.000 0.881 34 D CB 0.846 41.690 40.800 0.074 0.000 1.164 34 D HN 0.463 nan 8.370 nan 0.000 0.467 35 I N 3.248 123.834 120.570 0.027 0.000 2.179 35 I HA -0.192 3.978 4.170 -0.000 0.000 0.242 35 I C 1.890 178.074 176.117 0.111 0.000 1.088 35 I CA 0.598 61.903 61.300 0.007 0.000 1.357 35 I CB -0.310 37.526 38.000 -0.273 0.000 1.051 35 I HN 0.552 nan 8.210 nan 0.000 0.409 36 F N 1.649 121.678 119.950 0.132 0.000 2.192 36 F HA -0.287 4.240 4.527 -0.000 0.000 0.301 36 F C 2.572 178.474 175.800 0.170 0.000 1.079 36 F CA 1.775 59.926 58.000 0.252 0.000 1.303 36 F CB -0.400 38.762 39.000 0.269 0.000 1.024 36 F HN 0.074 nan 8.300 nan 0.000 0.494 37 Q N -0.318 119.502 119.800 0.034 0.000 2.167 37 Q HA -0.176 4.164 4.340 -0.000 0.000 0.202 37 Q C 1.978 177.909 176.000 -0.116 0.000 0.970 37 Q CA 1.461 57.219 55.803 -0.075 0.000 0.855 37 Q CB -0.030 28.717 28.738 0.015 0.000 0.911 37 Q HN 0.403 nan 8.270 nan 0.000 0.438 38 E N -0.771 119.408 120.200 -0.035 0.000 2.216 38 E HA -0.076 4.274 4.350 -0.000 0.000 0.192 38 E C -0.164 176.301 176.600 -0.225 0.000 0.988 38 E CA 0.805 57.162 56.400 -0.072 0.000 0.834 38 E CB 0.341 30.101 29.700 0.100 0.000 0.772 38 E HN 0.343 nan 8.360 nan 0.000 0.479 39 Y N 0.293 120.490 120.300 -0.171 0.000 2.584 39 Y HA 0.215 4.764 4.550 -0.000 0.000 0.358 39 Y C -1.808 173.934 175.900 -0.263 0.000 1.028 39 Y CA -1.836 56.175 58.100 -0.148 0.000 1.148 39 Y CB 1.536 39.947 38.460 -0.082 0.000 1.126 39 Y HN -0.036 nan 8.280 nan 0.000 0.658 40 P HA -0.000 nan 4.420 nan 0.000 0.245 40 P C 0.421 177.641 177.300 -0.134 0.000 1.212 40 P CA 0.942 63.626 63.100 -0.694 0.000 0.774 40 P CB 0.598 31.991 31.700 -0.512 0.000 0.999 41 D N 0.143 120.565 120.400 0.036 0.000 2.289 41 D HA -0.044 4.596 4.640 -0.000 0.000 0.207 41 D C 0.615 177.052 176.300 0.227 0.000 0.966 41 D CA 0.850 54.925 54.000 0.125 0.000 0.868 41 D CB -0.027 40.825 40.800 0.087 0.000 0.943 41 D HN 0.228 nan 8.370 nan 0.000 0.514 42 E N 0.983 121.374 120.200 0.319 0.000 2.325 42 E HA 0.111 4.461 4.350 -0.000 0.000 0.295 42 E C 1.181 178.064 176.600 0.473 0.000 1.461 42 E CA -0.180 56.434 56.400 0.356 0.000 1.698 42 E CB -0.058 29.789 29.700 0.246 0.000 1.496 42 E HN 0.354 nan 8.360 nan 0.000 0.474 43 I N 0.208 121.032 120.570 0.424 0.000 2.546 43 I HA -0.231 3.939 4.170 -0.000 0.000 0.255 43 I C 2.235 178.380 176.117 0.047 0.000 1.163 43 I CA 1.034 62.504 61.300 0.283 0.000 1.457 43 I CB -0.378 37.761 38.000 0.232 0.000 1.092 43 I HN 0.209 nan 8.210 nan 0.000 0.434 44 E N 0.392 120.632 120.200 0.067 0.000 2.435 44 E HA -0.069 4.280 4.350 -0.000 0.000 0.195 44 E C -0.180 176.294 176.600 -0.211 0.000 1.029 44 E CA 0.279 56.616 56.400 -0.105 0.000 0.865 44 E CB -0.146 29.444 29.700 -0.183 0.000 0.833 44 E HN 0.397 nan 8.360 nan 0.000 0.510 45 Y N 0.825 120.977 120.300 -0.248 0.000 2.376 45 Y HA 0.448 4.998 4.550 -0.000 0.000 0.325 45 Y C 0.323 175.928 175.900 -0.491 0.000 1.199 45 Y CA -1.172 56.693 58.100 -0.392 0.000 1.206 45 Y CB 1.054 39.179 38.460 -0.558 0.000 1.229 45 Y HN -0.128 nan 8.280 nan 0.000 0.480 46 I N 3.313 123.732 120.570 -0.252 0.000 2.354 46 I HA 0.256 4.426 4.170 -0.000 0.000 0.292 46 I C -1.038 174.954 176.117 -0.207 0.000 0.989 46 I CA -0.487 60.689 61.300 -0.208 0.000 1.188 46 I CB 0.616 38.542 38.000 -0.123 0.000 1.342 46 I HN 0.348 nan 8.210 nan 0.000 0.457 47 F N 5.640 125.621 119.950 0.051 0.000 2.394 47 F HA 0.483 5.010 4.527 -0.000 0.000 0.340 47 F C 0.366 176.184 175.800 0.030 0.000 1.105 47 F CA -0.534 57.492 58.000 0.044 0.000 1.124 47 F CB 1.009 40.044 39.000 0.058 0.000 1.145 47 F HN 0.292 nan 8.300 nan 0.000 0.505 48 K N 5.257 125.787 120.400 0.217 0.000 2.541 48 K HA 0.414 4.734 4.320 -0.000 0.000 0.250 48 K C -2.879 173.782 176.600 0.102 0.000 0.950 48 K CA -2.123 54.238 56.287 0.123 0.000 0.805 48 K CB 1.901 34.446 32.500 0.075 0.000 1.166 48 K HN 0.223 nan 8.250 nan 0.000 0.430 49 P HA -0.027 nan 4.420 nan 0.000 0.271 49 P C 0.248 177.595 177.300 0.078 0.000 1.233 49 P CA -0.098 63.033 63.100 0.052 0.000 0.789 49 P CB 1.134 32.842 31.700 0.014 0.000 0.951 50 S N -0.189 115.554 115.700 0.072 0.000 2.489 50 S HA 0.012 4.482 4.470 -0.000 0.000 0.228 50 S C 1.069 175.700 174.600 0.052 0.000 0.995 50 S CA 0.208 58.475 58.200 0.111 0.000 0.934 50 S CB -1.104 62.158 63.200 0.104 0.000 0.771 50 S HN 0.736 nan 8.310 nan 0.000 0.522 51 C N 0.546 119.840 119.300 -0.010 0.000 2.848 51 C HA 0.974 5.434 4.460 -0.000 0.000 0.317 51 C C -0.392 174.510 174.990 -0.146 0.000 1.260 51 C CA -0.717 58.255 59.018 -0.076 0.000 1.656 51 C CB 1.174 28.881 27.740 -0.055 0.000 2.174 51 C HN 0.570 nan 8.230 nan 0.000 0.479 52 V N -2.455 117.306 119.914 -0.255 0.000 2.962 52 V HA 0.876 4.996 4.120 -0.000 0.000 0.313 52 V C -2.941 172.999 176.094 -0.258 0.000 1.099 52 V CA -2.009 60.108 62.300 -0.304 0.000 0.971 52 V CB 1.840 33.307 31.823 -0.592 0.000 1.028 52 V HN 0.908 nan 8.190 nan 0.000 0.430 53 P HA 0.541 nan 4.420 nan 0.000 0.287 53 P C -1.157 176.051 177.300 -0.154 0.000 1.307 53 P CA -0.100 62.913 63.100 -0.145 0.000 0.777 53 P CB 1.055 32.698 31.700 -0.096 0.000 0.883 54 L N 3.623 124.753 121.223 -0.155 0.000 2.401 54 L HA 0.499 4.839 4.340 -0.000 0.000 0.266 54 L C 0.506 177.299 176.870 -0.127 0.000 0.991 54 L CA -1.192 53.561 54.840 -0.144 0.000 0.818 54 L CB 2.154 44.103 42.059 -0.183 0.000 1.321 54 L HN 0.161 nan 8.230 nan 0.000 0.413 55 M N 3.530 123.070 119.600 -0.100 0.000 2.251 55 M HA 0.308 4.788 4.480 -0.000 0.000 0.346 55 M C -0.397 175.811 176.300 -0.153 0.000 1.499 55 M CA 0.348 55.596 55.300 -0.086 0.000 1.128 55 M CB -0.022 32.560 32.600 -0.031 0.000 1.809 55 M HN 0.431 nan 8.290 nan 0.000 0.464 56 R N 1.462 121.860 120.500 -0.170 0.000 2.725 56 R HA 0.416 4.756 4.340 -0.000 0.000 0.277 56 R C -1.198 175.097 176.300 -0.008 0.000 0.987 56 R CA -0.595 55.347 56.100 -0.262 0.000 0.901 56 R CB 1.756 31.855 30.300 -0.335 0.000 1.207 56 R HN 0.674 nan 8.270 nan 0.000 0.463 57 c N 1.542 120.325 118.600 0.304 0.000 2.634 57 c HA 0.520 5.090 4.570 -0.000 0.000 0.418 57 c C 1.219 175.285 174.090 -0.041 0.000 1.373 57 c CA 0.319 56.705 56.329 0.095 0.000 1.756 57 c CB -0.447 42.106 42.510 0.072 0.000 2.589 57 c HN 0.832 nan 8.230 nan 0.000 0.602 58 G N 1.222 109.927 108.800 -0.158 0.000 2.727 58 G HA2 0.813 4.773 3.960 -0.000 0.000 0.289 58 G HA3 0.813 4.773 3.960 -0.000 0.000 0.289 58 G C -0.433 174.348 174.900 -0.198 0.000 1.418 58 G CA 0.410 45.411 45.100 -0.165 0.000 0.818 58 G HN 1.616 nan 8.290 nan 0.000 0.486 59 G N -2.017 106.698 108.800 -0.141 0.000 2.582 59 G HA2 0.366 4.326 3.960 -0.000 0.000 0.222 59 G HA3 0.366 4.326 3.960 -0.000 0.000 0.222 59 G C 0.078 174.895 174.900 -0.137 0.000 1.311 59 G CA 0.215 45.246 45.100 -0.116 0.000 0.915 59 G HN 2.315 nan 8.290 nan 0.000 0.528 60 C N -2.565 116.636 119.300 -0.165 0.000 2.779 60 C HA 0.785 5.245 4.460 -0.000 0.000 0.314 60 C C 1.355 176.155 174.990 -0.316 0.000 1.231 60 C CA -0.131 58.785 59.018 -0.170 0.000 1.652 60 C CB 1.078 28.777 27.740 -0.069 0.000 2.198 60 C HN 1.242 nan 8.230 nan 0.000 0.483 61 c N 1.059 119.531 118.600 -0.212 0.000 2.926 61 c HA 0.252 4.822 4.570 -0.000 0.000 0.272 61 c C 0.634 174.740 174.090 0.026 0.000 1.249 61 c CA -0.089 56.118 56.329 -0.204 0.000 1.691 61 c CB -1.939 40.498 42.510 -0.123 0.000 1.983 61 c HN 1.003 nan 8.230 nan 0.000 0.615 62 N N 2.377 121.102 118.700 0.042 0.000 2.727 62 N HA -0.161 4.579 4.740 -0.000 0.000 0.251 62 N C -0.947 174.628 175.510 0.109 0.000 1.040 62 N CA 1.820 54.941 53.050 0.117 0.000 0.712 62 N CB -0.995 37.630 38.487 0.230 0.000 0.912 62 N HN 0.738 nan 8.380 nan 0.000 0.545 63 D N -0.879 119.560 120.400 0.065 0.000 2.414 63 D HA 0.059 4.699 4.640 -0.000 0.000 0.187 63 D C 0.322 176.640 176.300 0.029 0.000 1.255 63 D CA -0.331 53.701 54.000 0.054 0.000 0.825 63 D CB 0.431 41.268 40.800 0.061 0.000 1.912 63 D HN 0.075 nan 8.370 nan 0.000 0.530 64 E N 1.511 121.726 120.200 0.025 0.000 2.409 64 E HA 0.002 4.352 4.350 -0.000 0.000 0.198 64 E C 1.569 178.175 176.600 0.010 0.000 1.024 64 E CA 0.685 57.093 56.400 0.014 0.000 0.861 64 E CB 0.286 29.996 29.700 0.015 0.000 0.788 64 E HN 0.508 nan 8.360 nan 0.000 0.521 65 G N 0.322 109.130 108.800 0.014 0.000 2.985 65 G HA2 0.110 4.070 3.960 -0.000 0.000 0.209 65 G HA3 0.110 4.070 3.960 -0.000 0.000 0.209 65 G C 0.533 175.437 174.900 0.007 0.000 1.165 65 G CA -0.084 45.022 45.100 0.010 0.000 0.776 65 G HN -0.029 nan 8.290 nan 0.000 0.541 66 L N 0.182 121.408 121.223 0.005 0.000 2.322 66 L HA 0.649 4.989 4.340 -0.000 0.000 0.269 66 L C -0.300 176.556 176.870 -0.023 0.000 1.012 66 L CA -1.057 53.781 54.840 -0.004 0.000 0.815 66 L CB 2.083 44.144 42.059 0.003 0.000 1.295 66 L HN 0.279 nan 8.230 nan 0.000 0.438 67 E N -0.067 120.113 120.200 -0.034 0.000 2.367 67 E HA 0.366 4.716 4.350 -0.000 0.000 0.273 67 E C -1.603 174.955 176.600 -0.070 0.000 0.903 67 E CA -0.912 55.458 56.400 -0.049 0.000 0.764 67 E CB 2.036 31.713 29.700 -0.037 0.000 1.252 67 E HN 0.467 nan 8.360 nan 0.000 0.446 68 c N 2.966 121.512 118.600 -0.089 0.000 2.281 68 c HA 0.641 5.211 4.570 -0.000 0.000 0.336 68 c C -0.075 173.963 174.090 -0.085 0.000 1.217 68 c CA -0.020 56.243 56.329 -0.109 0.000 1.730 68 c CB -1.179 41.245 42.510 -0.144 0.000 2.338 68 c HN 0.511 nan 8.230 nan 0.000 0.521 69 V N 4.724 124.584 119.914 -0.091 0.000 2.962 69 V HA 0.797 4.917 4.120 -0.000 0.000 0.313 69 V C -2.688 173.305 176.094 -0.169 0.000 1.099 69 V CA -2.223 60.008 62.300 -0.116 0.000 0.971 69 V CB 1.861 33.628 31.823 -0.093 0.000 1.028 69 V HN 0.682 nan 8.190 nan 0.000 0.430 70 P HA 0.275 nan 4.420 nan 0.000 0.275 70 P C 0.325 177.505 177.300 -0.200 0.000 1.227 70 P CA 0.234 63.109 63.100 -0.375 0.000 0.781 70 P CB 1.319 32.523 31.700 -0.826 0.000 0.906 71 T N -1.660 112.816 114.554 -0.130 0.000 2.975 71 T HA 0.250 4.600 4.350 -0.000 0.000 0.257 71 T C 0.222 174.887 174.700 -0.058 0.000 1.003 71 T CA 0.064 62.118 62.100 -0.077 0.000 0.932 71 T CB 0.156 68.998 68.868 -0.044 0.000 1.087 71 T HN 0.377 nan 8.240 nan 0.000 0.512 72 E N 0.579 120.743 120.200 -0.059 0.000 2.274 72 E HA 0.444 4.793 4.350 -0.000 0.000 0.269 72 E C -1.380 175.215 176.600 -0.008 0.000 0.891 72 E CA -0.441 55.944 56.400 -0.025 0.000 0.784 72 E CB 1.862 31.559 29.700 -0.006 0.000 1.225 72 E HN 0.400 nan 8.360 nan 0.000 0.412 73 E N 1.246 121.451 120.200 0.008 0.000 2.320 73 E HA 0.706 5.056 4.350 -0.000 0.000 0.264 73 E C -1.020 175.607 176.600 0.045 0.000 0.923 73 E CA -0.940 55.490 56.400 0.051 0.000 0.796 73 E CB 2.062 31.796 29.700 0.057 0.000 1.262 73 E HN 0.457 nan 8.360 nan 0.000 0.428 74 S N 0.583 116.317 115.700 0.057 0.000 2.656 74 S HA 0.502 4.972 4.470 -0.000 0.000 0.273 74 S C -1.096 173.529 174.600 0.042 0.000 1.168 74 S CA -1.050 57.174 58.200 0.040 0.000 0.817 74 S CB 1.210 64.431 63.200 0.034 0.000 1.146 74 S HN 0.518 nan 8.310 nan 0.000 0.475 75 N N -0.462 118.258 118.700 0.032 0.000 2.404 75 N HA 0.768 5.508 4.740 -0.000 0.000 0.297 75 N C -1.423 174.115 175.510 0.045 0.000 1.163 75 N CA -0.802 52.270 53.050 0.036 0.000 0.864 75 N CB 1.899 40.395 38.487 0.016 0.000 1.247 75 N HN 0.684 nan 8.380 nan 0.000 0.510 76 I N 0.272 120.884 120.570 0.071 0.000 2.656 76 I HA 0.318 4.488 4.170 -0.000 0.000 0.292 76 I C -1.265 174.917 176.117 0.109 0.000 1.144 76 I CA -0.296 61.054 61.300 0.084 0.000 1.038 76 I CB 2.034 40.086 38.000 0.088 0.000 1.244 76 I HN 0.434 nan 8.210 nan 0.000 0.420 77 T N 8.044 122.643 114.554 0.075 0.000 2.794 77 T HA 0.646 4.996 4.350 -0.000 0.000 0.280 77 T C -0.463 174.290 174.700 0.089 0.000 0.987 77 T CA -0.424 61.711 62.100 0.058 0.000 0.993 77 T CB 1.211 70.090 68.868 0.018 0.000 0.939 77 T HN 0.438 nan 8.240 nan 0.000 0.449 78 M N 2.142 121.814 119.600 0.121 0.000 2.550 78 M HA 0.372 4.852 4.480 -0.000 0.000 0.292 78 M C -0.641 175.713 176.300 0.089 0.000 1.221 78 M CA -0.896 54.478 55.300 0.123 0.000 0.873 78 M CB 2.718 35.439 32.600 0.202 0.000 1.727 78 M HN 0.390 nan 8.290 nan 0.000 0.459 79 Q N 2.597 122.436 119.800 0.065 0.000 2.337 79 Q HA 0.489 4.829 4.340 -0.000 0.000 0.255 79 Q C -1.100 174.939 176.000 0.066 0.000 0.997 79 Q CA -0.038 55.796 55.803 0.052 0.000 0.925 79 Q CB 1.009 29.770 28.738 0.038 0.000 1.212 79 Q HN 0.365 nan 8.270 nan 0.000 0.436 80 I N 2.786 123.401 120.570 0.075 0.000 2.545 80 I HA 0.328 4.498 4.170 -0.000 0.000 0.292 80 I C -0.139 176.047 176.117 0.116 0.000 1.040 80 I CA -0.958 60.402 61.300 0.100 0.000 1.068 80 I CB 1.740 39.810 38.000 0.115 0.000 1.251 80 I HN 0.642 nan 8.210 nan 0.000 0.424 81 M N 5.356 125.031 119.600 0.124 0.000 2.235 81 M HA 0.315 4.794 4.480 -0.000 0.000 0.351 81 M C -0.165 176.230 176.300 0.158 0.000 1.178 81 M CA 0.300 55.675 55.300 0.124 0.000 1.143 81 M CB 0.649 33.304 32.600 0.093 0.000 1.530 81 M HN 0.395 nan 8.290 nan 0.000 0.461 82 R N 3.815 124.392 120.500 0.128 0.000 2.476 82 R HA 0.664 5.004 4.340 -0.000 0.000 0.305 82 R C -1.805 174.529 176.300 0.056 0.000 0.965 82 R CA -0.506 55.636 56.100 0.070 0.000 0.867 82 R CB 1.126 31.454 30.300 0.047 0.000 1.176 82 R HN 0.630 nan 8.270 nan 0.000 0.447 83 I N 2.404 122.967 120.570 -0.011 0.000 2.647 83 I HA 0.374 4.544 4.170 -0.000 0.000 0.295 83 I C -0.608 175.419 176.117 -0.149 0.000 1.078 83 I CA -0.683 60.581 61.300 -0.060 0.000 1.048 83 I CB 2.256 40.223 38.000 -0.054 0.000 1.239 83 I HN 0.255 nan 8.210 nan 0.000 0.421 84 K N 5.887 126.171 120.400 -0.193 0.000 2.235 84 K HA 0.536 4.856 4.320 -0.000 0.000 0.266 84 K C -2.515 173.970 176.600 -0.191 0.000 0.980 84 K CA -1.689 54.449 56.287 -0.249 0.000 0.849 84 K CB 1.280 33.599 32.500 -0.301 0.000 1.098 84 K HN 0.183 nan 8.250 nan 0.000 0.445 85 P HA -0.134 nan 4.420 nan 0.000 0.263 85 P C -0.823 176.296 177.300 -0.301 0.000 1.168 85 P CA 0.711 63.604 63.100 -0.344 0.000 0.759 85 P CB 0.263 31.781 31.700 -0.303 0.000 0.782 86 H N 0.244 119.285 119.070 -0.049 0.000 3.141 86 H HA -0.207 4.349 4.556 -0.000 0.000 0.260 86 H C -0.214 175.093 175.328 -0.035 0.000 1.132 86 H CA 1.118 57.143 56.048 -0.038 0.000 1.171 86 H CB -1.894 27.846 29.762 -0.037 0.000 1.274 86 H HN 0.640 nan 8.280 nan 0.000 0.329 87 Q N -0.031 119.770 119.800 0.001 0.000 2.470 87 Q HA 0.436 4.776 4.340 -0.000 0.000 0.389 87 Q C 0.384 176.388 176.000 0.007 0.000 0.888 87 Q CA 0.249 56.054 55.803 0.002 0.000 1.106 87 Q CB 1.532 30.251 28.738 -0.031 0.000 1.368 87 Q HN 0.539 nan 8.270 nan 0.000 0.403 88 G N 2.331 111.146 108.800 0.025 0.000 3.396 88 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.682 88 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.682 88 G C -0.424 174.541 174.900 0.109 0.000 0.924 88 G CA -0.600 44.537 45.100 0.062 0.000 0.770 88 G HN 0.420 nan 8.290 nan 0.000 0.484 89 Q N 2.690 122.551 119.800 0.102 0.000 2.293 89 Q HA 0.492 4.831 4.340 -0.000 0.000 0.251 89 Q C -0.225 175.922 176.000 0.245 0.000 0.930 89 Q CA -0.383 55.501 55.803 0.136 0.000 0.893 89 Q CB 1.492 30.277 28.738 0.078 0.000 1.215 89 Q HN 0.746 nan 8.270 nan 0.000 0.425 90 H N 1.472 120.565 119.070 0.038 0.000 2.533 90 H HA 0.550 5.106 4.556 -0.000 0.000 0.343 90 H C -0.924 174.429 175.328 0.041 0.000 1.160 90 H CA -0.925 55.148 56.048 0.042 0.000 1.218 90 H CB 2.063 31.862 29.762 0.061 0.000 1.566 90 H HN 0.581 nan 8.280 nan 0.000 0.522 91 I N 1.708 122.350 120.570 0.120 0.000 2.436 91 I HA 0.502 4.672 4.170 -0.000 0.000 0.289 91 I C -0.354 175.803 176.117 0.066 0.000 1.010 91 I CA -0.031 61.318 61.300 0.082 0.000 1.098 91 I CB 1.230 39.259 38.000 0.048 0.000 1.266 91 I HN 0.739 nan 8.210 nan 0.000 0.434 92 G N 5.213 114.050 108.800 0.061 0.000 2.749 92 G HA2 0.450 4.410 3.960 -0.000 0.000 0.300 92 G HA3 0.450 4.410 3.960 -0.000 0.000 0.300 92 G C -1.724 173.186 174.900 0.016 0.000 1.352 92 G CA -0.553 44.568 45.100 0.034 0.000 0.789 92 G HN 0.525 nan 8.290 nan 0.000 0.509 93 E N -0.256 119.939 120.200 -0.008 0.000 2.204 93 E HA 0.613 4.962 4.350 -0.000 0.000 0.276 93 E C -0.663 175.886 176.600 -0.085 0.000 0.974 93 E CA -0.282 56.103 56.400 -0.025 0.000 0.815 93 E CB 1.978 31.666 29.700 -0.020 0.000 1.119 93 E HN 0.273 nan 8.360 nan 0.000 0.393 94 M N 1.212 120.733 119.600 -0.131 0.000 2.386 94 M HA 0.307 4.787 4.480 -0.000 0.000 0.293 94 M C -0.970 175.085 176.300 -0.408 0.000 1.120 94 M CA -0.618 54.485 55.300 -0.328 0.000 0.909 94 M CB 2.502 34.783 32.600 -0.531 0.000 1.661 94 M HN 0.298 nan 8.290 nan 0.000 0.452 95 S N 1.851 117.294 115.700 -0.428 0.000 2.489 95 S HA 0.802 5.272 4.470 -0.000 0.000 0.291 95 S C -1.219 173.032 174.600 -0.582 0.000 1.151 95 S CA -0.431 57.567 58.200 -0.337 0.000 1.082 95 S CB 0.671 63.785 63.200 -0.144 0.000 1.019 95 S HN 0.397 nan 8.310 nan 0.000 0.492 96 F N 1.285 121.250 119.950 0.026 0.000 2.588 96 F HA 0.520 5.047 4.527 -0.000 0.000 0.314 96 F C -0.393 175.389 175.800 -0.028 0.000 1.069 96 F CA -1.060 56.938 58.000 -0.003 0.000 0.931 96 F CB 0.950 39.941 39.000 -0.016 0.000 1.260 96 F HN 0.260 nan 8.300 nan 0.000 0.465 97 L N 2.717 124.019 121.223 0.131 0.000 2.331 97 L HA 0.378 4.718 4.340 -0.000 0.000 0.278 97 L C -0.387 176.498 176.870 0.024 0.000 1.106 97 L CA 0.095 54.974 54.840 0.065 0.000 0.824 97 L CB 0.666 42.753 42.059 0.048 0.000 1.142 97 L HN 0.581 nan 8.230 nan 0.000 0.443 98 Q N 3.358 123.177 119.800 0.031 0.000 2.297 98 Q HA 0.411 4.751 4.340 -0.000 0.000 0.268 98 Q C -1.176 174.896 176.000 0.119 0.000 1.045 98 Q CA -0.743 55.053 55.803 -0.011 0.000 0.861 98 Q CB 1.952 30.694 28.738 0.006 0.000 1.344 98 Q HN 0.598 nan 8.270 nan 0.000 0.452 99 H N 0.854 119.917 119.070 -0.011 0.000 2.541 99 H HA 0.197 4.752 4.556 -0.000 0.000 0.316 99 H C -0.151 175.172 175.328 -0.009 0.000 1.043 99 H CA -0.463 55.576 56.048 -0.015 0.000 1.232 99 H CB 1.024 30.768 29.762 -0.030 0.000 1.406 99 H HN 0.645 nan 8.280 nan 0.000 0.469 100 N N 1.800 120.563 118.700 0.105 0.000 2.405 100 N HA -0.004 4.736 4.740 -0.000 0.000 0.175 100 N C -0.156 175.384 175.510 0.049 0.000 1.051 100 N CA 0.507 53.594 53.050 0.063 0.000 0.899 100 N CB 0.569 39.080 38.487 0.041 0.000 1.000 100 N HN 0.311 nan 8.380 nan 0.000 0.451 101 K N -0.522 119.897 120.400 0.033 0.000 2.551 101 K HA 0.570 4.890 4.320 -0.000 0.000 0.269 101 K C -1.824 174.768 176.600 -0.013 0.000 0.949 101 K CA -0.582 55.717 56.287 0.019 0.000 0.849 101 K CB 1.598 34.104 32.500 0.010 0.000 1.411 101 K HN -0.053 nan 8.250 nan 0.000 0.432 102 c N 1.046 119.644 118.600 -0.003 0.000 3.080 102 c HA 0.799 5.369 4.570 -0.000 0.000 0.307 102 c C -1.316 172.766 174.090 -0.013 0.000 1.311 102 c CA -0.792 55.515 56.329 -0.036 0.000 1.533 102 c CB 1.625 44.115 42.510 -0.034 0.000 1.970 102 c HN 0.940 nan 8.230 nan 0.000 0.467 103 E N -0.749 119.432 120.200 -0.033 0.000 2.408 103 E HA 0.586 4.936 4.350 -0.000 0.000 0.275 103 E C -1.785 174.798 176.600 -0.028 0.000 0.935 103 E CA -0.559 55.838 56.400 -0.004 0.000 0.775 103 E CB 1.186 30.888 29.700 0.002 0.000 1.277 103 E HN 0.583 nan 8.360 nan 0.000 0.455 104 c N 1.801 120.398 118.600 -0.004 0.000 2.265 104 c HA 0.590 5.160 4.570 -0.000 0.000 0.332 104 c C -0.006 174.083 174.090 -0.002 0.000 1.248 104 c CA -0.376 55.937 56.329 -0.027 0.000 1.727 104 c CB -0.931 41.573 42.510 -0.010 0.000 2.348 104 c HN 0.699 nan 8.230 nan 0.000 0.519 105 R N 3.292 123.783 120.500 -0.015 0.000 2.837 105 R HA 0.656 4.996 4.340 -0.000 0.000 0.271 105 R C -3.313 172.984 176.300 -0.006 0.000 0.993 105 R CA -1.721 54.376 56.100 -0.006 0.000 0.931 105 R CB 0.811 31.103 30.300 -0.012 0.000 1.206 105 R HN 0.208 nan 8.270 nan 0.000 0.474 106 P HA 0.022 nan 4.420 nan 0.000 0.265 106 P C -0.320 176.977 177.300 -0.006 0.000 1.193 106 P CA -0.038 63.062 63.100 0.000 0.000 0.765 106 P CB 0.653 32.355 31.700 0.003 0.000 0.823 107 K N 2.647 123.044 120.400 -0.006 0.000 2.148 107 K HA -0.068 4.252 4.320 -0.000 0.000 0.204 107 K C 1.070 177.665 176.600 -0.008 0.000 1.050 107 K CA 1.312 57.593 56.287 -0.008 0.000 0.942 107 K CB -0.483 32.013 32.500 -0.007 0.000 0.724 107 K HN 0.574 nan 8.250 nan 0.000 0.446 108 K N 0.000 120.397 120.400 -0.005 0.000 2.780 108 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 108 K CA 0.000 56.284 56.287 -0.005 0.000 0.838 108 K CB 0.000 32.496 32.500 -0.007 0.000 1.064 108 K HN 0.000 nan 8.250 nan 0.000 0.543