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 1vpp_1_V 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 0.000 176.611 176.600 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 29.708 29.700 0.013 0.000 0.812 14 V N 2.789 122.717 119.914 0.022 0.000 2.540 14 V HA 0.057 4.189 4.120 0.020 0.000 0.297 14 V C 0.418 176.532 176.094 0.033 0.000 1.024 14 V CA -0.388 61.929 62.300 0.029 0.000 1.105 14 V CB 0.930 32.772 31.823 0.032 0.000 0.938 14 V HN 0.617 nan 8.190 nan 0.000 0.482 15 V N 6.762 126.698 119.914 0.036 0.000 2.470 15 V HA 0.146 4.278 4.120 0.020 0.000 0.276 15 V C 0.699 176.827 176.094 0.058 0.000 1.040 15 V CA -0.493 61.830 62.300 0.037 0.000 1.008 15 V CB 0.395 32.236 31.823 0.030 0.000 0.990 15 V HN 0.769 nan 8.190 nan 0.000 0.477 16 K N 3.042 123.477 120.400 0.059 0.000 2.295 16 K HA 0.137 4.469 4.320 0.020 0.000 0.270 16 K C 0.920 177.594 176.600 0.124 0.000 1.011 16 K CA -0.280 56.064 56.287 0.095 0.000 0.953 16 K CB 0.704 33.251 32.500 0.079 0.000 0.956 16 K HN 0.628 nan 8.250 nan 0.000 0.477 17 F N 3.225 123.196 119.950 0.035 0.000 2.115 17 F HA -0.316 4.224 4.527 0.022 0.000 0.300 17 F C 2.147 177.997 175.800 0.083 0.000 1.092 17 F CA 1.786 59.817 58.000 0.052 0.000 1.245 17 F CB -0.068 38.947 39.000 0.025 0.000 0.995 17 F HN 0.577 nan 8.300 nan 0.000 0.481 18 M N 0.148 119.746 119.600 -0.003 0.000 2.108 18 M HA -0.241 4.250 4.480 0.020 0.000 0.261 18 M C 1.572 177.812 176.300 -0.100 0.000 1.066 18 M CA 2.254 57.497 55.300 -0.096 0.000 1.107 18 M CB -0.538 32.090 32.600 0.047 0.000 1.356 18 M HN 0.189 nan 8.290 nan 0.000 0.406 19 D N -0.444 119.925 120.400 -0.052 0.000 2.149 19 D HA -0.098 4.554 4.640 0.020 0.000 0.201 19 D C 2.035 178.294 176.300 -0.069 0.000 0.972 19 D CA 1.195 55.168 54.000 -0.045 0.000 0.835 19 D CB -0.304 40.487 40.800 -0.015 0.000 0.966 19 D HN 0.289 nan 8.370 nan 0.000 0.476 20 V N 0.974 120.842 119.914 -0.077 0.000 2.295 20 V HA -0.278 3.854 4.120 0.020 0.000 0.246 20 V C 2.291 178.317 176.094 -0.113 0.000 1.049 20 V CA 1.440 63.700 62.300 -0.066 0.000 1.024 20 V CB -0.788 31.023 31.823 -0.020 0.000 0.648 20 V HN 0.139 nan 8.190 nan 0.000 0.447 21 Y N 1.003 121.076 120.300 -0.379 0.000 2.114 21 Y HA -0.239 4.324 4.550 0.022 0.000 0.284 21 Y C 2.802 178.602 175.900 -0.166 0.000 1.143 21 Y CA 1.946 59.831 58.100 -0.358 0.000 1.135 21 Y CB -0.307 37.698 38.460 -0.758 0.000 0.980 21 Y HN 0.169 nan 8.280 nan 0.000 0.499 22 Q N 0.461 120.147 119.800 -0.190 0.000 2.096 22 Q HA -0.203 4.149 4.340 0.020 0.000 0.204 22 Q C 2.325 178.200 176.000 -0.208 0.000 0.982 22 Q CA 1.924 57.597 55.803 -0.216 0.000 0.850 22 Q CB -0.432 28.249 28.738 -0.096 0.000 0.901 22 Q HN 0.571 nan 8.270 nan 0.000 0.422 23 R N 0.388 120.803 120.500 -0.141 0.000 2.115 23 R HA -0.050 4.302 4.340 0.020 0.000 0.230 23 R C 2.317 178.607 176.300 -0.016 0.000 1.111 23 R CA 1.412 57.459 56.100 -0.087 0.000 0.976 23 R CB -0.086 30.188 30.300 -0.043 0.000 0.870 23 R HN 0.259 nan 8.270 nan 0.000 0.445 24 S N -1.096 114.570 115.700 -0.056 0.000 2.548 24 S HA -0.001 4.481 4.470 0.020 0.000 0.215 24 S C 0.375 174.967 174.600 -0.013 0.000 0.976 24 S CA -0.527 57.667 58.200 -0.010 0.000 0.908 24 S CB -0.098 63.080 63.200 -0.037 0.000 0.781 24 S HN 0.227 nan 8.310 nan 0.000 0.519 25 Y N 2.246 122.416 120.300 -0.217 0.000 2.497 25 Y HA 0.245 4.806 4.550 0.018 0.000 0.334 25 Y C 0.901 176.827 175.900 0.044 0.000 1.199 25 Y CA -1.104 56.879 58.100 -0.194 0.000 1.425 25 Y CB 0.321 38.555 38.460 -0.377 0.000 1.291 25 Y HN 0.341 nan 8.280 nan 0.000 0.562 26 c N 9.592 127.833 118.600 -0.598 0.000 1.608 26 c HA -0.005 4.577 4.570 0.020 0.000 0.446 26 c C -0.245 173.883 174.090 0.064 0.000 1.493 26 c CA 0.843 56.980 56.329 -0.320 0.000 1.582 26 c CB -2.689 39.490 42.510 -0.552 0.000 2.929 26 c HN 0.960 nan 8.230 nan 0.000 0.594 27 H N 3.321 122.350 119.070 -0.067 0.000 2.950 27 H HA 0.491 5.058 4.556 0.018 0.000 0.307 27 H C -3.440 171.888 175.328 -0.001 0.000 1.403 27 H CA -2.027 54.017 56.048 -0.007 0.000 1.145 27 H CB 0.572 30.345 29.762 0.017 0.000 1.844 27 H HN 0.240 nan 8.280 nan 0.000 0.515 28 P HA 0.326 nan 4.420 nan 0.000 0.276 28 P C -0.326 176.886 177.300 -0.147 0.000 1.243 28 P CA 0.001 63.075 63.100 -0.045 0.000 0.768 28 P CB 0.616 32.347 31.700 0.052 0.000 0.856 29 I N 1.224 121.666 120.570 -0.214 0.000 2.730 29 I HA 0.287 4.468 4.170 0.020 0.000 0.298 29 I C -0.026 176.022 176.117 -0.116 0.000 1.089 29 I CA -1.365 59.819 61.300 -0.193 0.000 1.041 29 I CB 2.147 39.949 38.000 -0.330 0.000 1.235 29 I HN 0.214 nan 8.210 nan 0.000 0.423 30 E N 4.251 124.407 120.200 -0.075 0.000 2.493 30 E HA 0.098 4.460 4.350 0.020 0.000 0.255 30 E C -1.228 175.319 176.600 -0.087 0.000 0.999 30 E CA 0.439 56.795 56.400 -0.074 0.000 0.934 30 E CB 0.531 30.200 29.700 -0.052 0.000 0.940 30 E HN 0.506 nan 8.360 nan 0.000 0.473 31 T N 5.359 119.849 114.554 -0.106 0.000 2.848 31 T HA 0.330 4.691 4.350 0.020 0.000 0.285 31 T C -0.326 174.301 174.700 -0.120 0.000 0.995 31 T CA -0.672 61.362 62.100 -0.110 0.000 0.970 31 T CB 0.689 69.482 68.868 -0.124 0.000 0.976 31 T HN 0.388 nan 8.240 nan 0.000 0.441 32 L N 3.427 124.587 121.223 -0.105 0.000 2.282 32 L HA 0.461 4.813 4.340 0.020 0.000 0.287 32 L C -0.402 176.392 176.870 -0.127 0.000 1.075 32 L CA -0.722 54.050 54.840 -0.114 0.000 0.839 32 L CB 0.563 42.572 42.059 -0.083 0.000 1.219 32 L HN 0.338 nan 8.230 nan 0.000 0.434 33 V N 2.435 122.245 119.914 -0.173 0.000 2.394 33 V HA 0.208 4.340 4.120 0.020 0.000 0.282 33 V C 0.035 176.005 176.094 -0.207 0.000 1.031 33 V CA -0.897 61.288 62.300 -0.192 0.000 0.881 33 V CB 1.649 33.346 31.823 -0.209 0.000 0.982 33 V HN 0.550 nan 8.190 nan 0.000 0.451 34 D N 3.589 123.862 120.400 -0.211 0.000 2.424 34 D HA 0.168 4.820 4.640 0.020 0.000 0.244 34 D C 1.294 177.468 176.300 -0.210 0.000 1.134 34 D CA 0.079 53.969 54.000 -0.183 0.000 0.881 34 D CB 1.602 42.296 40.800 -0.177 0.000 1.191 34 D HN 0.377 nan 8.370 nan 0.000 0.445 35 I N 1.512 122.052 120.570 -0.049 0.000 2.454 35 I HA -0.272 3.910 4.170 0.020 0.000 0.254 35 I C 2.130 178.332 176.117 0.142 0.000 1.156 35 I CA 0.781 62.106 61.300 0.043 0.000 1.433 35 I CB -0.262 37.717 38.000 -0.035 0.000 1.082 35 I HN 0.407 nan 8.210 nan 0.000 0.432 36 F N 1.263 121.305 119.950 0.153 0.000 2.333 36 F HA -0.158 4.383 4.527 0.024 0.000 0.300 36 F C 2.308 178.190 175.800 0.137 0.000 1.083 36 F CA 0.857 58.963 58.000 0.176 0.000 1.395 36 F CB -0.904 38.185 39.000 0.149 0.000 1.056 36 F HN 0.025 nan 8.300 nan 0.000 0.529 37 Q N 1.136 120.615 119.800 -0.536 0.000 2.124 37 Q HA -0.148 4.204 4.340 0.020 0.000 0.202 37 Q C 1.870 177.831 176.000 -0.064 0.000 0.977 37 Q CA 1.763 57.374 55.803 -0.320 0.000 0.850 37 Q CB -0.385 28.134 28.738 -0.366 0.000 0.901 37 Q HN 0.643 nan 8.270 nan 0.000 0.429 38 E N -0.734 119.481 120.200 0.026 0.000 2.276 38 E HA -0.022 4.340 4.350 0.020 0.000 0.193 38 E C 0.068 176.595 176.600 -0.121 0.000 0.983 38 E CA 0.417 56.823 56.400 0.011 0.000 0.861 38 E CB 0.272 30.087 29.700 0.192 0.000 0.817 38 E HN 0.344 nan 8.360 nan 0.000 0.485 39 Y N 0.969 121.287 120.300 0.030 0.000 2.658 39 Y HA 0.218 4.774 4.550 0.011 0.000 0.362 39 Y C -1.725 174.281 175.900 0.177 0.000 1.017 39 Y CA -1.999 56.137 58.100 0.060 0.000 1.134 39 Y CB 1.314 39.756 38.460 -0.030 0.000 1.144 39 Y HN -0.024 nan 8.280 nan 0.000 0.655 40 P HA -0.078 nan 4.420 nan 0.000 0.221 40 P C 0.290 177.725 177.300 0.224 0.000 1.155 40 P CA 1.121 64.381 63.100 0.267 0.000 0.812 40 P CB 0.380 32.196 31.700 0.194 0.000 0.801 41 D N 0.729 121.243 120.400 0.191 0.000 3.134 41 D HA 0.034 4.686 4.640 0.020 0.000 0.248 41 D C 0.083 176.511 176.300 0.213 0.000 1.273 41 D CA -0.069 54.027 54.000 0.160 0.000 0.904 41 D CB -0.283 40.584 40.800 0.112 0.000 1.089 41 D HN 0.121 nan 8.370 nan 0.000 0.478 42 E N 0.538 120.898 120.200 0.267 0.000 3.843 42 E HA 0.118 4.480 4.350 0.020 0.000 0.189 42 E C 1.055 177.781 176.600 0.210 0.000 1.013 42 E CA -0.289 56.315 56.400 0.341 0.000 1.395 42 E CB 0.404 30.457 29.700 0.589 0.000 1.136 42 E HN 0.192 nan 8.360 nan 0.000 0.444 43 I N 0.926 121.558 120.570 0.103 0.000 2.567 43 I HA -0.218 3.964 4.170 0.020 0.000 0.257 43 I C 1.953 178.032 176.117 -0.063 0.000 1.184 43 I CA 1.370 62.684 61.300 0.023 0.000 1.451 43 I CB -0.097 37.908 38.000 0.010 0.000 1.089 43 I HN 0.089 nan 8.210 nan 0.000 0.441 44 E N -0.923 119.186 120.200 -0.152 0.000 2.478 44 E HA -0.071 4.291 4.350 0.020 0.000 0.198 44 E C -0.365 175.937 176.600 -0.497 0.000 1.046 44 E CA 0.424 56.625 56.400 -0.333 0.000 0.870 44 E CB 0.108 29.535 29.700 -0.455 0.000 0.818 44 E HN 0.383 nan 8.360 nan 0.000 0.527 45 Y N -0.351 119.842 120.300 -0.178 0.000 2.509 45 Y HA 0.393 4.958 4.550 0.024 0.000 0.341 45 Y C -0.155 175.512 175.900 -0.389 0.000 1.038 45 Y CA -1.219 56.671 58.100 -0.350 0.000 1.089 45 Y CB 1.082 39.153 38.460 -0.648 0.000 1.241 45 Y HN -0.208 nan 8.280 nan 0.000 0.468 46 I N 2.747 123.207 120.570 -0.184 0.000 2.378 46 I HA 0.328 4.509 4.170 0.020 0.000 0.291 46 I C -1.010 174.949 176.117 -0.264 0.000 0.992 46 I CA -0.357 60.845 61.300 -0.164 0.000 1.154 46 I CB 0.576 38.536 38.000 -0.066 0.000 1.315 46 I HN 0.271 nan 8.210 nan 0.000 0.448 47 F N 4.885 124.871 119.950 0.060 0.000 2.397 47 F HA 0.622 5.166 4.527 0.028 0.000 0.331 47 F C 0.369 176.178 175.800 0.015 0.000 1.090 47 F CA -0.668 57.341 58.000 0.016 0.000 1.065 47 F CB 1.298 40.297 39.000 -0.002 0.000 1.184 47 F HN 0.273 nan 8.300 nan 0.000 0.499 48 K N 4.306 124.822 120.400 0.193 0.000 2.507 48 K HA 0.417 4.749 4.320 0.020 0.000 0.251 48 K C -2.879 173.769 176.600 0.080 0.000 0.943 48 K CA -2.077 54.273 56.287 0.106 0.000 0.794 48 K CB 2.013 34.549 32.500 0.061 0.000 1.188 48 K HN 0.217 nan 8.250 nan 0.000 0.428 49 P HA -0.015 nan 4.420 nan 0.000 0.271 49 P C 0.065 177.405 177.300 0.067 0.000 1.244 49 P CA -0.111 63.012 63.100 0.038 0.000 0.793 49 P CB 0.861 32.559 31.700 -0.002 0.000 0.984 50 S N -1.413 114.329 115.700 0.071 0.000 2.575 50 S HA 0.152 4.634 4.470 0.020 0.000 0.215 50 S C 0.885 175.518 174.600 0.056 0.000 0.966 50 S CA -0.223 58.048 58.200 0.119 0.000 0.911 50 S CB -1.320 61.964 63.200 0.140 0.000 0.780 50 S HN 0.734 nan 8.310 nan 0.000 0.514 51 C N 0.083 119.369 119.300 -0.024 0.000 3.171 51 C HA 0.962 5.434 4.460 0.020 0.000 0.308 51 C C -0.659 174.218 174.990 -0.189 0.000 1.334 51 C CA -0.655 58.302 59.018 -0.101 0.000 1.473 51 C CB 1.188 28.887 27.740 -0.069 0.000 1.866 51 C HN 0.608 nan 8.230 nan 0.000 0.465 52 V N -2.385 117.350 119.914 -0.299 0.000 2.971 52 V HA 0.867 4.999 4.120 0.020 0.000 0.309 52 V C -2.977 172.941 176.094 -0.293 0.000 1.130 52 V CA -1.847 60.239 62.300 -0.358 0.000 0.964 52 V CB 1.969 33.370 31.823 -0.703 0.000 1.029 52 V HN 0.921 nan 8.190 nan 0.000 0.427 53 P HA 0.490 nan 4.420 nan 0.000 0.280 53 P C -1.085 176.114 177.300 -0.169 0.000 1.300 53 P CA 0.002 63.005 63.100 -0.161 0.000 0.785 53 P CB 0.906 32.539 31.700 -0.111 0.000 0.874 54 L N 3.670 124.792 121.223 -0.168 0.000 2.370 54 L HA 0.521 4.873 4.340 0.020 0.000 0.266 54 L C 0.556 177.344 176.870 -0.136 0.000 1.002 54 L CA -1.248 53.499 54.840 -0.154 0.000 0.818 54 L CB 2.080 44.026 42.059 -0.188 0.000 1.325 54 L HN 0.159 nan 8.230 nan 0.000 0.418 55 M N 3.173 122.706 119.600 -0.111 0.000 2.184 55 M HA 0.333 4.825 4.480 0.020 0.000 0.351 55 M C -0.468 175.727 176.300 -0.175 0.000 1.395 55 M CA 0.162 55.404 55.300 -0.097 0.000 1.117 55 M CB 0.253 32.831 32.600 -0.038 0.000 1.708 55 M HN 0.407 nan 8.290 nan 0.000 0.468 56 R N 1.514 121.914 120.500 -0.168 0.000 2.673 56 R HA 0.399 4.751 4.340 0.020 0.000 0.281 56 R C -1.162 175.157 176.300 0.032 0.000 0.991 56 R CA -0.596 55.380 56.100 -0.208 0.000 0.896 56 R CB 1.558 31.694 30.300 -0.274 0.000 1.201 56 R HN 0.709 nan 8.270 nan 0.000 0.457 57 c N 1.471 120.274 118.600 0.339 0.000 2.596 57 c HA 0.502 5.084 4.570 0.020 0.000 0.414 57 c C 1.241 175.308 174.090 -0.038 0.000 1.396 57 c CA 0.309 56.686 56.329 0.080 0.000 1.698 57 c CB -0.514 42.012 42.510 0.027 0.000 2.572 57 c HN 0.825 nan 8.230 nan 0.000 0.604 58 G N 1.093 109.805 108.800 -0.147 0.000 2.677 58 G HA2 0.796 4.768 3.960 0.020 0.000 0.291 58 G HA3 0.796 4.768 3.960 0.020 0.000 0.291 58 G C -0.573 174.217 174.900 -0.185 0.000 1.435 58 G CA 0.445 45.451 45.100 -0.156 0.000 0.826 58 G HN 1.672 nan 8.290 nan 0.000 0.491 59 G N -1.874 106.845 108.800 -0.135 0.000 2.498 59 G HA2 0.427 4.399 3.960 0.020 0.000 0.651 59 G HA3 0.427 4.399 3.960 0.020 0.000 0.651 59 G C 0.005 174.813 174.900 -0.154 0.000 1.284 59 G CA 0.158 45.185 45.100 -0.121 0.000 0.950 59 G HN 2.266 nan 8.290 nan 0.000 0.511 60 C N -1.722 117.465 119.300 -0.187 0.000 2.771 60 C HA 0.934 5.406 4.460 0.020 0.000 0.333 60 C C 0.910 175.710 174.990 -0.317 0.000 1.267 60 C CA -0.634 58.277 59.018 -0.178 0.000 1.721 60 C CB 0.995 28.692 27.740 -0.072 0.000 2.222 60 C HN 1.190 nan 8.230 nan 0.000 0.485 61 c N 1.150 119.638 118.600 -0.187 0.000 2.407 61 c HA 0.461 5.043 4.570 0.020 0.000 0.366 61 c C 1.574 175.710 174.090 0.077 0.000 1.213 61 c CA -0.316 55.931 56.329 -0.136 0.000 2.011 61 c CB 1.139 43.595 42.510 -0.090 0.000 2.306 61 c HN 0.980 nan 8.230 nan 0.000 0.527 62 N N 1.036 119.861 118.700 0.208 0.000 2.409 62 N HA -0.004 4.748 4.740 0.020 0.000 0.179 62 N C -0.171 175.423 175.510 0.139 0.000 1.032 62 N CA 0.962 54.152 53.050 0.233 0.000 0.898 62 N CB -0.126 38.524 38.487 0.272 0.000 0.971 62 N HN 0.839 nan 8.380 nan 0.000 0.441 63 D N -0.894 119.564 120.400 0.097 0.000 2.575 63 D HA 0.156 4.808 4.640 0.020 0.000 0.236 63 D C 0.244 176.569 176.300 0.043 0.000 1.075 63 D CA -0.476 53.563 54.000 0.065 0.000 0.860 63 D CB 1.611 42.447 40.800 0.061 0.000 1.475 63 D HN -0.324 nan 8.370 nan 0.000 0.474 64 E N 1.170 121.390 120.200 0.034 0.000 2.511 64 E HA 0.188 4.550 4.350 0.020 0.000 0.196 64 E C 1.590 178.199 176.600 0.014 0.000 1.066 64 E CA 0.692 57.105 56.400 0.021 0.000 0.871 64 E CB -0.183 29.529 29.700 0.021 0.000 0.863 64 E HN 0.582 nan 8.360 nan 0.000 0.520 65 G N -0.527 108.284 108.800 0.017 0.000 3.088 65 G HA2 0.186 4.158 3.960 0.020 0.000 0.217 65 G HA3 0.186 4.158 3.960 0.020 0.000 0.217 65 G C 0.181 175.086 174.900 0.009 0.000 1.159 65 G CA -0.214 44.894 45.100 0.012 0.000 0.760 65 G HN 0.101 nan 8.290 nan 0.000 0.550 66 L N 0.458 121.686 121.223 0.009 0.000 2.330 66 L HA 0.648 5.000 4.340 0.020 0.000 0.271 66 L C -0.390 176.469 176.870 -0.019 0.000 1.013 66 L CA -1.041 53.800 54.840 0.001 0.000 0.816 66 L CB 2.072 44.139 42.059 0.013 0.000 1.287 66 L HN 0.279 nan 8.230 nan 0.000 0.435 67 E N 0.236 120.417 120.200 -0.032 0.000 2.331 67 E HA 0.305 4.667 4.350 0.020 0.000 0.275 67 E C -1.505 175.053 176.600 -0.070 0.000 0.895 67 E CA -0.886 55.485 56.400 -0.049 0.000 0.753 67 E CB 1.925 31.603 29.700 -0.037 0.000 1.216 67 E HN 0.466 nan 8.360 nan 0.000 0.434 68 c N 3.806 122.350 118.600 -0.094 0.000 2.383 68 c HA 0.528 5.110 4.570 0.020 0.000 0.350 68 c C 0.180 174.213 174.090 -0.096 0.000 1.173 68 c CA -0.063 56.197 56.329 -0.116 0.000 1.645 68 c CB -1.612 40.808 42.510 -0.150 0.000 2.221 68 c HN 0.508 nan 8.230 nan 0.000 0.528 69 V N 4.662 124.518 119.914 -0.097 0.000 3.074 69 V HA 0.822 4.954 4.120 0.020 0.000 0.314 69 V C -2.684 173.309 176.094 -0.168 0.000 1.117 69 V CA -2.349 59.877 62.300 -0.124 0.000 1.014 69 V CB 1.815 33.580 31.823 -0.096 0.000 1.057 69 V HN 0.610 nan 8.190 nan 0.000 0.438 70 P HA 0.318 nan 4.420 nan 0.000 0.278 70 P C 0.236 177.430 177.300 -0.176 0.000 1.238 70 P CA 0.143 63.040 63.100 -0.339 0.000 0.794 70 P CB 1.243 32.513 31.700 -0.716 0.000 0.955 71 T N -2.312 112.177 114.554 -0.108 0.000 3.043 71 T HA 0.324 4.686 4.350 0.020 0.000 0.272 71 T C 0.052 174.730 174.700 -0.038 0.000 0.990 71 T CA -0.076 61.989 62.100 -0.060 0.000 0.897 71 T CB 0.128 68.977 68.868 -0.032 0.000 1.111 71 T HN 0.397 nan 8.240 nan 0.000 0.529 72 E N 0.298 120.477 120.200 -0.035 0.000 2.347 72 E HA 0.504 4.866 4.350 0.020 0.000 0.285 72 E C -1.708 174.902 176.600 0.017 0.000 0.925 72 E CA -0.397 56.000 56.400 -0.005 0.000 0.779 72 E CB 1.787 31.491 29.700 0.008 0.000 1.233 72 E HN 0.371 nan 8.360 nan 0.000 0.414 73 E N 1.433 121.652 120.200 0.032 0.000 2.416 73 E HA 0.801 5.163 4.350 0.020 0.000 0.273 73 E C -1.316 175.315 176.600 0.050 0.000 0.935 73 E CA -0.840 55.605 56.400 0.075 0.000 0.784 73 E CB 2.031 31.780 29.700 0.082 0.000 1.301 73 E HN 0.562 nan 8.360 nan 0.000 0.454 74 S N 0.809 116.542 115.700 0.056 0.000 2.655 74 S HA 0.461 4.943 4.470 0.020 0.000 0.266 74 S C -1.407 173.213 174.600 0.033 0.000 1.149 74 S CA -1.111 57.109 58.200 0.034 0.000 0.818 74 S CB 1.091 64.308 63.200 0.028 0.000 1.130 74 S HN 0.398 nan 8.310 nan 0.000 0.476 75 N N 0.133 118.847 118.700 0.023 0.000 2.404 75 N HA 0.654 5.406 4.740 0.020 0.000 0.297 75 N C -1.279 174.254 175.510 0.039 0.000 1.163 75 N CA -0.525 52.541 53.050 0.026 0.000 0.864 75 N CB 1.889 40.375 38.487 -0.002 0.000 1.247 75 N HN 0.781 nan 8.380 nan 0.000 0.510 76 I N 0.019 120.633 120.570 0.073 0.000 2.545 76 I HA 0.311 4.493 4.170 0.020 0.000 0.292 76 I C -0.746 175.444 176.117 0.121 0.000 1.040 76 I CA -0.376 60.974 61.300 0.083 0.000 1.068 76 I CB 1.683 39.730 38.000 0.079 0.000 1.251 76 I HN 0.296 nan 8.210 nan 0.000 0.424 77 T N 8.261 122.863 114.554 0.080 0.000 2.767 77 T HA 0.577 4.939 4.350 0.020 0.000 0.284 77 T C -0.333 174.424 174.700 0.095 0.000 0.973 77 T CA -0.400 61.742 62.100 0.069 0.000 0.996 77 T CB 0.975 69.858 68.868 0.024 0.000 0.927 77 T HN 0.455 nan 8.240 nan 0.000 0.456 78 M N 2.290 121.973 119.600 0.138 0.000 2.518 78 M HA 0.355 4.847 4.480 0.020 0.000 0.300 78 M C -0.539 175.811 176.300 0.083 0.000 1.175 78 M CA -0.883 54.490 55.300 0.123 0.000 0.890 78 M CB 2.759 35.463 32.600 0.173 0.000 1.710 78 M HN 0.430 nan 8.290 nan 0.000 0.453 79 Q N 2.523 122.352 119.800 0.048 0.000 2.294 79 Q HA 0.519 4.871 4.340 0.020 0.000 0.257 79 Q C -1.004 175.018 176.000 0.036 0.000 0.955 79 Q CA -0.050 55.773 55.803 0.032 0.000 0.936 79 Q CB 1.304 30.055 28.738 0.022 0.000 1.188 79 Q HN 0.382 nan 8.270 nan 0.000 0.420 80 I N 2.357 122.948 120.570 0.034 0.000 2.646 80 I HA 0.378 4.560 4.170 0.020 0.000 0.299 80 I C -0.240 175.920 176.117 0.072 0.000 1.036 80 I CA -0.935 60.394 61.300 0.049 0.000 1.074 80 I CB 1.812 39.826 38.000 0.023 0.000 1.258 80 I HN 0.687 nan 8.210 nan 0.000 0.430 81 M N 5.351 125.007 119.600 0.093 0.000 2.209 81 M HA 0.420 4.912 4.480 0.020 0.000 0.355 81 M C -0.586 175.787 176.300 0.121 0.000 1.171 81 M CA -0.363 54.988 55.300 0.086 0.000 1.069 81 M CB 1.159 33.793 32.600 0.056 0.000 1.622 81 M HN 0.574 nan 8.290 nan 0.000 0.459 82 R N 5.921 126.461 120.500 0.066 0.000 2.360 82 R HA 0.577 4.929 4.340 0.020 0.000 0.318 82 R C -1.753 174.524 176.300 -0.039 0.000 0.950 82 R CA -0.447 55.608 56.100 -0.075 0.000 0.837 82 R CB 0.936 31.117 30.300 -0.198 0.000 1.165 82 R HN 0.817 nan 8.270 nan 0.000 0.458 83 I N 3.908 124.453 120.570 -0.041 0.000 2.359 83 I HA 0.294 4.476 4.170 0.020 0.000 0.294 83 I C 0.087 176.257 176.117 0.089 0.000 0.987 83 I CA -0.840 60.476 61.300 0.027 0.000 1.225 83 I CB 1.635 39.624 38.000 -0.018 0.000 1.366 83 I HN 0.245 nan 8.210 nan 0.000 0.466 84 K N 7.748 128.204 120.400 0.094 0.000 2.334 84 K HA 0.406 4.738 4.320 0.020 0.000 0.265 84 K C -2.501 174.076 176.600 -0.040 0.000 1.039 84 K CA -2.125 54.176 56.287 0.024 0.000 0.920 84 K CB 1.301 33.833 32.500 0.053 0.000 1.160 84 K HN 0.139 nan 8.250 nan 0.000 0.451 85 P HA -0.111 nan 4.420 nan 0.000 0.261 85 P C -0.375 176.816 177.300 -0.182 0.000 1.158 85 P CA 0.753 63.708 63.100 -0.242 0.000 0.758 85 P CB 0.189 31.727 31.700 -0.269 0.000 0.763 86 H N 0.537 119.602 119.070 -0.008 0.000 3.612 86 H HA -0.174 4.394 4.556 0.021 0.000 0.212 86 H C 0.081 175.410 175.328 0.001 0.000 1.041 86 H CA 1.115 57.160 56.048 -0.005 0.000 1.205 86 H CB -1.322 28.433 29.762 -0.011 0.000 1.159 86 H HN 0.546 nan 8.280 nan 0.000 0.323 87 Q N 0.113 119.965 119.800 0.087 0.000 2.227 87 Q HA 0.443 4.795 4.340 0.020 0.000 0.332 87 Q C 1.234 177.278 176.000 0.073 0.000 0.878 87 Q CA 0.598 56.446 55.803 0.075 0.000 1.120 87 Q CB 1.014 29.791 28.738 0.064 0.000 1.315 87 Q HN 0.657 nan 8.270 nan 0.000 0.414 88 G N 1.931 110.764 108.800 0.054 0.000 2.698 88 G HA2 -0.200 3.772 3.960 0.020 0.000 0.233 88 G HA3 -0.200 3.772 3.960 0.020 0.000 0.233 88 G C -0.590 174.351 174.900 0.069 0.000 1.352 88 G CA -0.084 45.042 45.100 0.044 0.000 0.879 88 G HN 0.359 nan 8.290 nan 0.000 0.567 89 Q N -0.452 119.377 119.800 0.049 0.000 2.472 89 Q HA 0.588 4.939 4.340 0.020 0.000 0.281 89 Q C -1.471 174.535 176.000 0.011 0.000 0.997 89 Q CA -0.886 54.964 55.803 0.078 0.000 0.828 89 Q CB 1.581 30.335 28.738 0.027 0.000 1.443 89 Q HN 0.915 nan 8.270 nan 0.000 0.390 90 H N 1.120 120.189 119.070 -0.002 0.000 2.747 90 H HA 0.524 5.091 4.556 0.018 0.000 0.371 90 H C -0.375 174.949 175.328 -0.006 0.000 1.161 90 H CA -0.895 55.151 56.048 -0.004 0.000 1.167 90 H CB 2.111 31.867 29.762 -0.011 0.000 1.732 90 H HN 0.475 nan 8.280 nan 0.000 0.544 91 I N 1.705 122.330 120.570 0.092 0.000 2.385 91 I HA 0.353 4.535 4.170 0.020 0.000 0.294 91 I C 0.862 177.018 176.117 0.065 0.000 0.988 91 I CA 0.115 61.452 61.300 0.061 0.000 1.265 91 I CB 1.227 39.245 38.000 0.031 0.000 1.388 91 I HN 0.708 nan 8.210 nan 0.000 0.480 92 G N 4.918 113.741 108.800 0.039 0.000 2.708 92 G HA2 0.496 4.468 3.960 0.020 0.000 0.289 92 G HA3 0.496 4.468 3.960 0.020 0.000 0.289 92 G C -1.396 173.501 174.900 -0.005 0.000 1.416 92 G CA -0.538 44.571 45.100 0.015 0.000 0.829 92 G HN 0.515 nan 8.290 nan 0.000 0.480 93 E N 0.130 120.319 120.200 -0.019 0.000 2.197 93 E HA 0.492 4.854 4.350 0.020 0.000 0.281 93 E C -0.388 176.166 176.600 -0.077 0.000 0.995 93 E CA -0.101 56.283 56.400 -0.027 0.000 0.808 93 E CB 1.782 31.473 29.700 -0.016 0.000 1.093 93 E HN 0.283 nan 8.360 nan 0.000 0.394 94 M N 1.316 120.847 119.600 -0.116 0.000 2.662 94 M HA 0.343 4.835 4.480 0.020 0.000 0.310 94 M C -0.421 175.673 176.300 -0.344 0.000 1.204 94 M CA -0.692 54.436 55.300 -0.285 0.000 0.891 94 M CB 2.384 34.655 32.600 -0.548 0.000 1.732 94 M HN 0.309 nan 8.290 nan 0.000 0.467 95 S N 1.000 116.425 115.700 -0.459 0.000 2.500 95 S HA 0.834 5.316 4.470 0.020 0.000 0.301 95 S C -1.635 172.604 174.600 -0.601 0.000 1.092 95 S CA -0.524 57.456 58.200 -0.366 0.000 1.030 95 S CB 0.670 63.770 63.200 -0.167 0.000 1.031 95 S HN 0.457 nan 8.310 nan 0.000 0.483 96 F N 2.368 122.327 119.950 0.015 0.000 2.588 96 F HA 0.570 5.093 4.527 -0.006 0.000 0.314 96 F C -0.323 175.452 175.800 -0.041 0.000 1.069 96 F CA -1.066 56.929 58.000 -0.009 0.000 0.931 96 F CB 1.415 40.399 39.000 -0.026 0.000 1.260 96 F HN 0.458 nan 8.300 nan 0.000 0.465 97 L N 3.083 124.381 121.223 0.125 0.000 2.331 97 L HA 0.404 4.756 4.340 0.020 0.000 0.278 97 L C -0.421 176.443 176.870 -0.010 0.000 1.106 97 L CA 0.159 55.024 54.840 0.041 0.000 0.824 97 L CB 0.559 42.628 42.059 0.017 0.000 1.142 97 L HN 0.754 nan 8.230 nan 0.000 0.443 98 Q N 2.846 122.642 119.800 -0.007 0.000 2.433 98 Q HA 0.485 4.837 4.340 0.020 0.000 0.279 98 Q C -1.414 174.613 176.000 0.045 0.000 1.105 98 Q CA -0.794 54.968 55.803 -0.068 0.000 0.815 98 Q CB 1.615 30.337 28.738 -0.026 0.000 1.403 98 Q HN 0.725 nan 8.270 nan 0.000 0.435 99 H N 0.900 119.963 119.070 -0.012 0.000 2.519 99 H HA 0.243 4.810 4.556 0.019 0.000 0.316 99 H C -0.404 174.920 175.328 -0.007 0.000 1.065 99 H CA -0.675 55.365 56.048 -0.014 0.000 1.264 99 H CB 1.345 31.090 29.762 -0.027 0.000 1.413 99 H HN 0.755 nan 8.280 nan 0.000 0.465 100 N N 1.776 120.546 118.700 0.118 0.000 2.402 100 N HA 0.023 4.775 4.740 0.020 0.000 0.174 100 N C -0.365 175.181 175.510 0.060 0.000 1.027 100 N CA 0.669 53.760 53.050 0.069 0.000 0.891 100 N CB 0.638 39.153 38.487 0.048 0.000 1.016 100 N HN 0.412 nan 8.380 nan 0.000 0.439 101 K N -0.332 120.096 120.400 0.048 0.000 2.508 101 K HA 0.586 4.918 4.320 0.020 0.000 0.260 101 K C -1.555 175.049 176.600 0.007 0.000 0.949 101 K CA -0.691 55.616 56.287 0.034 0.000 0.834 101 K CB 2.640 35.152 32.500 0.020 0.000 1.365 101 K HN -0.077 nan 8.250 nan 0.000 0.437 102 c N 0.544 119.153 118.600 0.015 0.000 2.994 102 c HA 0.572 5.154 4.570 0.020 0.000 0.305 102 c C -0.787 173.306 174.090 0.005 0.000 1.251 102 c CA -0.756 55.562 56.329 -0.018 0.000 1.478 102 c CB 1.870 44.370 42.510 -0.017 0.000 1.922 102 c HN 0.912 nan 8.230 nan 0.000 0.472 103 E N -0.149 120.038 120.200 -0.021 0.000 2.413 103 E HA 0.470 4.832 4.350 0.020 0.000 0.277 103 E C -1.515 175.069 176.600 -0.027 0.000 0.958 103 E CA -0.422 55.983 56.400 0.007 0.000 0.779 103 E CB 1.793 31.502 29.700 0.016 0.000 1.278 103 E HN 0.780 nan 8.360 nan 0.000 0.456 104 c N 3.274 121.870 118.600 -0.006 0.000 2.442 104 c HA 0.486 5.068 4.570 0.020 0.000 0.362 104 c C -0.181 173.912 174.090 0.005 0.000 1.242 104 c CA -0.508 55.805 56.329 -0.026 0.000 1.741 104 c CB -1.164 41.345 42.510 -0.001 0.000 2.378 104 c HN 0.355 nan 8.230 nan 0.000 0.549 105 R N 3.404 123.897 120.500 -0.012 0.000 2.807 105 R HA 0.511 4.863 4.340 0.020 0.000 0.276 105 R C -2.874 173.423 176.300 -0.005 0.000 0.979 105 R CA -2.751 53.347 56.100 -0.005 0.000 0.928 105 R CB 0.693 30.984 30.300 -0.014 0.000 1.191 105 R HN 0.284 nan 8.270 nan 0.000 0.471 106 P HA 0.071 nan 4.420 nan 0.000 0.266 106 P C 0.283 177.580 177.300 -0.005 0.000 1.195 106 P CA 0.079 63.180 63.100 0.002 0.000 0.768 106 P CB 0.631 32.334 31.700 0.005 0.000 0.838 107 K N 2.016 122.414 120.400 -0.004 0.000 2.147 107 K HA -0.111 4.221 4.320 0.020 0.000 0.205 107 K C 0.593 177.190 176.600 -0.005 0.000 1.049 107 K CA 1.072 57.355 56.287 -0.007 0.000 0.936 107 K CB -0.091 32.406 32.500 -0.005 0.000 0.722 107 K HN 0.470 nan 8.250 nan 0.000 0.446 108 K N 0.000 120.399 120.400 -0.002 0.000 2.780 108 K HA 0.000 4.332 4.320 0.020 0.000 0.191 108 K CA 0.000 56.286 56.287 -0.001 0.000 0.838 108 K CB 0.000 32.498 32.500 -0.004 0.000 1.064 108 K HN 0.000 nan 8.250 nan 0.000 0.543