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 2d0o_1_D DATA FIRST_RESID 6 DATA SEQUENCE SAPAIAIAVI DGCDGLWREV LLGIEEEGIP FRLQHHPAGE VVDSAWQAAR DATA SEQUENCE SSPLLVGIAC DRHMLVVHYK NLPASAPLFT LMHHQDSQAH RNTGNNAARL DATA SEQUENCE VKGIPFRD 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 6 S HA 0.000 nan 4.470 nan 0.000 0.327 6 S C 0.000 174.596 174.600 -0.007 0.000 1.055 6 S CA 0.000 58.194 58.200 -0.010 0.000 1.107 6 S CB 0.000 63.193 63.200 -0.012 0.000 0.593 7 A N 3.015 125.831 122.820 -0.006 0.000 2.520 7 A HA 0.523 4.843 4.320 0.000 0.000 0.245 7 A C -2.350 175.234 177.584 -0.000 0.000 1.072 7 A CA -0.608 51.426 52.037 -0.005 0.000 0.761 7 A CB -0.567 18.427 19.000 -0.009 0.000 1.004 7 A HN 0.511 nan 8.150 nan 0.000 0.499 8 P HA 0.441 nan 4.420 nan 0.000 0.276 8 P C -0.616 176.697 177.300 0.021 0.000 1.253 8 P CA 0.308 63.416 63.100 0.014 0.000 0.766 8 P CB 1.024 32.733 31.700 0.017 0.000 0.845 9 A N 4.358 127.200 122.820 0.035 0.000 2.582 9 A HA 0.441 4.761 4.320 0.000 0.000 0.297 9 A C -0.479 177.155 177.584 0.083 0.000 1.059 9 A CA -0.754 51.318 52.037 0.059 0.000 0.705 9 A CB 0.691 19.715 19.000 0.040 0.000 1.279 9 A HN 0.414 nan 8.150 nan 0.000 0.404 10 I N 1.732 122.379 120.570 0.130 0.000 2.648 10 I HA 0.280 4.450 4.170 0.000 0.000 0.284 10 I C 1.001 177.192 176.117 0.125 0.000 1.153 10 I CA 0.362 61.739 61.300 0.128 0.000 1.426 10 I CB 1.222 39.312 38.000 0.151 0.000 1.381 10 I HN 0.774 nan 8.210 nan 0.000 0.571 11 A N 8.371 131.236 122.820 0.075 0.000 2.274 11 A HA 0.729 5.049 4.320 0.000 0.000 0.309 11 A C -0.422 177.188 177.584 0.043 0.000 1.226 11 A CA -0.460 51.612 52.037 0.059 0.000 0.853 11 A CB 0.347 19.362 19.000 0.026 0.000 1.146 11 A HN 0.652 nan 8.150 nan 0.000 0.518 12 I N 2.233 122.828 120.570 0.041 0.000 2.418 12 I HA 0.484 4.654 4.170 0.000 0.000 0.287 12 I C 0.358 176.465 176.117 -0.017 0.000 1.008 12 I CA -0.485 60.809 61.300 -0.011 0.000 1.104 12 I CB 2.001 39.969 38.000 -0.053 0.000 1.264 12 I HN 0.673 nan 8.210 nan 0.000 0.438 13 A N 6.901 129.719 122.820 -0.004 0.000 2.253 13 A HA 0.634 4.954 4.320 0.000 0.000 0.316 13 A C -0.426 177.156 177.584 -0.004 0.000 1.327 13 A CA -0.430 51.649 52.037 0.071 0.000 0.917 13 A CB 0.611 19.704 19.000 0.155 0.000 1.162 13 A HN 0.474 nan 8.150 nan 0.000 0.535 14 V N 5.160 125.019 119.914 -0.091 0.000 2.364 14 V HA 0.286 4.406 4.120 0.000 0.000 0.272 14 V C 0.018 176.113 176.094 0.002 0.000 1.036 14 V CA -0.003 62.235 62.300 -0.103 0.000 0.880 14 V CB 0.599 32.263 31.823 -0.265 0.000 0.991 14 V HN 0.731 nan 8.190 nan 0.000 0.460 15 I N 3.869 124.471 120.570 0.054 0.000 2.392 15 I HA 0.396 4.567 4.170 0.000 0.000 0.295 15 I C 0.657 176.822 176.117 0.079 0.000 0.985 15 I CA -0.287 61.066 61.300 0.088 0.000 1.221 15 I CB 1.313 39.353 38.000 0.066 0.000 1.366 15 I HN 0.729 nan 8.210 nan 0.000 0.467 16 D N 4.906 125.356 120.400 0.083 0.000 2.870 16 D HA -0.177 4.463 4.640 0.000 0.000 0.228 16 D C 0.844 177.179 176.300 0.059 0.000 1.147 16 D CA 1.308 55.343 54.000 0.058 0.000 0.757 16 D CB -0.944 39.872 40.800 0.027 0.000 1.091 16 D HN 1.145 nan 8.370 nan 0.000 0.429 17 G N -0.504 108.354 108.800 0.098 0.000 2.323 17 G HA2 -0.340 3.621 3.960 0.000 0.000 0.292 17 G HA3 -0.340 3.621 3.960 0.000 0.000 0.292 17 G C 1.282 176.231 174.900 0.082 0.000 1.040 17 G CA 0.711 45.876 45.100 0.109 0.000 0.942 17 G HN 1.329 nan 8.290 nan 0.000 0.506 18 C N -1.779 117.583 119.300 0.103 0.000 2.625 18 C HA 0.421 4.881 4.460 0.000 0.000 0.285 18 C C 1.812 176.882 174.990 0.134 0.000 1.279 18 C CA -0.060 59.013 59.018 0.092 0.000 1.698 18 C CB -0.706 27.154 27.740 0.200 0.000 1.821 18 C HN 0.500 nan 8.230 nan 0.000 0.600 19 D N 2.833 123.323 120.400 0.150 0.000 2.355 19 D HA -0.127 4.513 4.640 0.000 0.000 0.192 19 D C 2.276 178.663 176.300 0.144 0.000 1.014 19 D CA 2.699 56.802 54.000 0.172 0.000 0.862 19 D CB -0.592 40.316 40.800 0.179 0.000 0.986 19 D HN 0.614 nan 8.370 nan 0.000 0.456 20 G N -0.777 108.066 108.800 0.073 0.000 2.776 20 G HA2 -0.038 3.922 3.960 0.000 0.000 0.209 20 G HA3 -0.038 3.922 3.960 0.000 0.000 0.209 20 G C 1.067 175.962 174.900 -0.008 0.000 1.145 20 G CA 0.065 45.192 45.100 0.046 0.000 0.791 20 G HN 0.093 nan 8.290 nan 0.000 0.530 21 L N -1.788 119.365 121.223 -0.117 0.000 2.395 21 L HA 0.236 4.576 4.340 0.000 0.000 0.218 21 L C 1.273 177.921 176.870 -0.369 0.000 1.130 21 L CA 0.619 55.254 54.840 -0.341 0.000 0.826 21 L CB -0.247 41.313 42.059 -0.831 0.000 0.941 21 L HN 0.415 nan 8.230 nan 0.000 0.451 22 W N -1.880 119.518 121.300 0.163 0.000 2.599 22 W HA 0.325 4.985 4.660 0.000 0.000 0.396 22 W C 2.058 178.631 176.519 0.091 0.000 0.944 22 W CA -0.698 56.735 57.345 0.146 0.000 2.042 22 W CB -0.012 29.464 29.460 0.027 0.000 1.184 22 W HN -0.102 nan 8.180 nan 0.000 0.604 23 R N 1.307 121.935 120.500 0.214 0.000 2.119 23 R HA -0.209 4.131 4.340 0.000 0.000 0.246 23 R C 1.660 178.038 176.300 0.129 0.000 1.146 23 R CA 1.989 58.172 56.100 0.140 0.000 0.962 23 R CB 0.079 30.432 30.300 0.089 0.000 0.863 23 R HN 0.071 nan 8.270 nan 0.000 0.442 24 E N -0.007 120.285 120.200 0.154 0.000 2.208 24 E HA -0.099 4.251 4.350 0.000 0.000 0.193 24 E C 2.043 178.716 176.600 0.121 0.000 0.988 24 E CA 0.850 57.324 56.400 0.124 0.000 0.828 24 E CB 0.021 29.789 29.700 0.113 0.000 0.763 24 E HN 0.247 nan 8.360 nan 0.000 0.478 25 V N 1.555 121.562 119.914 0.155 0.000 2.295 25 V HA -0.236 3.884 4.120 0.000 0.000 0.246 25 V C 2.508 178.573 176.094 -0.047 0.000 1.049 25 V CA 1.337 63.667 62.300 0.049 0.000 1.024 25 V CB -0.568 31.275 31.823 0.034 0.000 0.648 25 V HN 0.219 nan 8.190 nan 0.000 0.447 26 L N -0.636 120.539 121.223 -0.080 0.000 2.083 26 L HA -0.179 4.161 4.340 0.000 0.000 0.209 26 L C 2.413 179.263 176.870 -0.033 0.000 1.083 26 L CA 1.440 56.130 54.840 -0.249 0.000 0.752 26 L CB -0.598 41.333 42.059 -0.213 0.000 0.899 26 L HN 0.319 nan 8.230 nan 0.000 0.433 27 L N -0.448 120.805 121.223 0.050 0.000 2.093 27 L HA -0.090 4.250 4.340 0.000 0.000 0.208 27 L C 2.679 179.596 176.870 0.079 0.000 1.085 27 L CA 1.220 56.115 54.840 0.091 0.000 0.755 27 L CB -1.080 41.025 42.059 0.077 0.000 0.904 27 L HN 0.299 nan 8.230 nan 0.000 0.435 28 G N 0.297 109.127 108.800 0.050 0.000 2.422 28 G HA2 -0.170 3.790 3.960 0.000 0.000 0.218 28 G HA3 -0.170 3.790 3.960 0.000 0.000 0.218 28 G C 1.595 176.529 174.900 0.057 0.000 1.140 28 G CA 0.439 45.565 45.100 0.044 0.000 0.775 28 G HN 0.274 nan 8.290 nan 0.000 0.545 29 I N 0.241 120.843 120.570 0.054 0.000 2.252 29 I HA -0.109 4.061 4.170 0.000 0.000 0.245 29 I C 2.616 178.839 176.117 0.177 0.000 1.102 29 I CA 1.378 62.740 61.300 0.103 0.000 1.385 29 I CB -0.195 37.850 38.000 0.075 0.000 1.064 29 I HN 0.272 nan 8.210 nan 0.000 0.414 30 E N 1.128 121.463 120.200 0.226 0.000 2.072 30 E HA -0.285 4.065 4.350 0.000 0.000 0.191 30 E C 2.034 178.705 176.600 0.118 0.000 0.985 30 E CA 1.208 57.732 56.400 0.207 0.000 0.801 30 E CB 0.117 29.960 29.700 0.239 0.000 0.750 30 E HN 0.317 nan 8.360 nan 0.000 0.452 31 E N 0.921 121.180 120.200 0.098 0.000 2.110 31 E HA -0.192 4.158 4.350 0.000 0.000 0.193 31 E C 1.558 178.194 176.600 0.061 0.000 0.988 31 E CA 1.288 57.728 56.400 0.068 0.000 0.804 31 E CB 0.017 29.750 29.700 0.056 0.000 0.745 31 E HN 0.213 nan 8.360 nan 0.000 0.458 32 E N -0.854 119.387 120.200 0.069 0.000 2.511 32 E HA 0.043 4.393 4.350 0.000 0.000 0.196 32 E C 0.910 177.549 176.600 0.064 0.000 1.066 32 E CA 0.724 57.161 56.400 0.063 0.000 0.871 32 E CB 0.270 30.012 29.700 0.070 0.000 0.863 32 E HN 0.429 nan 8.360 nan 0.000 0.520 33 G N 1.338 110.181 108.800 0.072 0.000 2.132 33 G HA2 -0.206 3.754 3.960 0.000 0.000 0.234 33 G HA3 -0.206 3.754 3.960 0.000 0.000 0.234 33 G C 0.154 175.093 174.900 0.065 0.000 0.989 33 G CA -0.141 44.994 45.100 0.059 0.000 0.676 33 G HN 0.145 nan 8.290 nan 0.000 0.522 34 I N 1.766 122.394 120.570 0.097 0.000 2.412 34 I HA 0.401 4.571 4.170 0.000 0.000 0.296 34 I C -1.715 174.481 176.117 0.131 0.000 0.987 34 I CA -2.954 58.409 61.300 0.105 0.000 1.180 34 I CB 1.199 39.272 38.000 0.122 0.000 1.340 34 I HN -0.085 nan 8.210 nan 0.000 0.455 35 P HA 0.349 nan 4.420 nan 0.000 0.274 35 P C -1.095 176.272 177.300 0.112 0.000 1.231 35 P CA 0.108 63.207 63.100 -0.002 0.000 0.790 35 P CB 0.645 32.327 31.700 -0.030 0.000 0.951 36 F N -0.899 119.065 119.950 0.025 0.000 2.662 36 F HA 0.774 5.301 4.527 0.000 0.000 0.312 36 F C -0.802 175.008 175.800 0.017 0.000 1.113 36 F CA -1.281 56.732 58.000 0.021 0.000 0.951 36 F CB 1.488 40.502 39.000 0.024 0.000 1.344 36 F HN -0.010 nan 8.300 nan 0.000 0.462 37 R N 1.872 122.538 120.500 0.277 0.000 2.744 37 R HA 0.645 4.985 4.340 0.000 0.000 0.279 37 R C -1.646 174.777 176.300 0.205 0.000 0.977 37 R CA -0.936 55.266 56.100 0.170 0.000 0.906 37 R CB 2.507 32.849 30.300 0.070 0.000 1.197 37 R HN 0.818 nan 8.270 nan 0.000 0.463 38 L N 1.955 123.273 121.223 0.157 0.000 2.322 38 L HA 0.469 4.809 4.340 0.000 0.000 0.281 38 L C -0.219 176.639 176.870 -0.019 0.000 1.014 38 L CA -0.900 53.970 54.840 0.050 0.000 0.815 38 L CB 1.797 43.888 42.059 0.055 0.000 1.247 38 L HN 0.358 nan 8.230 nan 0.000 0.421 39 Q N 1.483 121.208 119.800 -0.125 0.000 2.337 39 Q HA 0.391 4.731 4.340 0.000 0.000 0.270 39 Q C -1.383 174.374 176.000 -0.406 0.000 1.043 39 Q CA -0.557 55.150 55.803 -0.160 0.000 0.794 39 Q CB 1.497 30.177 28.738 -0.095 0.000 1.281 39 Q HN 0.452 nan 8.270 nan 0.000 0.446 40 H N 2.567 121.447 119.070 -0.317 0.000 2.489 40 H HA 0.479 5.036 4.556 0.000 0.000 0.322 40 H C -0.691 174.349 175.328 -0.479 0.000 1.091 40 H CA -0.233 55.651 56.048 -0.273 0.000 1.291 40 H CB 0.776 30.469 29.762 -0.115 0.000 1.436 40 H HN 0.455 nan 8.280 nan 0.000 0.480 41 H N 3.789 122.914 119.070 0.093 0.000 2.667 41 H HA 0.110 4.666 4.556 0.000 0.000 0.353 41 H C -1.874 173.490 175.328 0.061 0.000 1.072 41 H CA -2.093 53.992 56.048 0.062 0.000 1.214 41 H CB 2.271 32.050 29.762 0.029 0.000 1.600 41 H HN 0.574 nan 8.280 nan 0.000 0.527 42 P HA -0.019 nan 4.420 nan 0.000 0.219 42 P C 0.230 177.584 177.300 0.091 0.000 1.150 42 P CA 0.793 63.955 63.100 0.104 0.000 0.814 42 P CB 0.905 32.652 31.700 0.078 0.000 0.787 43 A N -1.402 121.476 122.820 0.097 0.000 2.569 43 A HA 0.778 5.098 4.320 0.000 0.000 0.290 43 A C -0.485 177.124 177.584 0.042 0.000 1.136 43 A CA -0.193 51.881 52.037 0.061 0.000 0.710 43 A CB 1.557 20.583 19.000 0.045 0.000 1.303 43 A HN 0.279 nan 8.150 nan 0.000 0.413 44 G N -0.252 108.562 108.800 0.024 0.000 2.329 44 G HA2 0.410 4.370 3.960 0.000 0.000 0.308 44 G HA3 0.410 4.370 3.960 0.000 0.000 0.308 44 G C -1.323 173.584 174.900 0.011 0.000 1.587 44 G CA -0.595 44.505 45.100 -0.001 0.000 0.978 44 G HN 0.789 nan 8.290 nan 0.000 0.685 45 E N 0.694 120.900 120.200 0.008 0.000 2.313 45 E HA 0.356 4.706 4.350 0.000 0.000 0.276 45 E C 1.486 178.096 176.600 0.017 0.000 1.031 45 E CA -0.266 56.145 56.400 0.018 0.000 0.857 45 E CB 1.640 31.351 29.700 0.017 0.000 1.040 45 E HN 0.266 nan 8.360 nan 0.000 0.408 46 V N 4.811 124.735 119.914 0.018 0.000 2.295 46 V HA -0.220 3.900 4.120 0.000 0.000 0.246 46 V C 2.268 178.378 176.094 0.026 0.000 1.049 46 V CA 1.362 63.664 62.300 0.004 0.000 1.024 46 V CB -0.396 31.419 31.823 -0.014 0.000 0.648 46 V HN 0.556 nan 8.190 nan 0.000 0.447 47 V N 0.454 120.391 119.914 0.039 0.000 2.307 47 V HA -0.278 3.842 4.120 0.000 0.000 0.245 47 V C 2.290 178.485 176.094 0.169 0.000 1.045 47 V CA 2.461 64.814 62.300 0.088 0.000 1.024 47 V CB -0.653 31.196 31.823 0.043 0.000 0.651 47 V HN 0.628 nan 8.190 nan 0.000 0.449 48 D N -0.264 120.199 120.400 0.105 0.000 2.144 48 D HA -0.136 4.504 4.640 0.000 0.000 0.200 48 D C 2.286 178.671 176.300 0.141 0.000 0.978 48 D CA 1.468 55.548 54.000 0.133 0.000 0.833 48 D CB -0.003 40.842 40.800 0.074 0.000 0.961 48 D HN 0.345 nan 8.370 nan 0.000 0.470 49 S N -0.346 115.394 115.700 0.067 0.000 2.368 49 S HA -0.161 4.309 4.470 0.000 0.000 0.225 49 S C 2.088 176.715 174.600 0.044 0.000 1.030 49 S CA 1.035 59.242 58.200 0.012 0.000 0.999 49 S CB -0.462 62.722 63.200 -0.027 0.000 0.844 49 S HN 0.462 nan 8.310 nan 0.000 0.459 50 A N 0.379 123.258 122.820 0.098 0.000 1.902 50 A HA -0.166 4.154 4.320 0.000 0.000 0.217 50 A C 1.849 179.527 177.584 0.157 0.000 1.181 50 A CA 1.541 53.656 52.037 0.131 0.000 0.623 50 A CB -1.005 18.104 19.000 0.180 0.000 0.818 50 A HN 0.695 nan 8.150 nan 0.000 0.443 51 W N 0.697 121.958 121.300 -0.065 0.000 2.381 51 W HA -0.146 4.514 4.660 0.000 0.000 0.301 51 W C 2.261 178.656 176.519 -0.207 0.000 1.205 51 W CA 1.837 58.967 57.345 -0.359 0.000 1.285 51 W CB -0.136 29.028 29.460 -0.494 0.000 1.133 51 W HN 0.342 nan 8.180 nan 0.000 0.521 52 Q N 0.097 119.843 119.800 -0.089 0.000 2.124 52 Q HA -0.134 4.206 4.340 0.000 0.000 0.202 52 Q C 2.319 178.192 176.000 -0.211 0.000 0.977 52 Q CA 1.839 57.505 55.803 -0.228 0.000 0.850 52 Q CB -1.329 27.352 28.738 -0.096 0.000 0.901 52 Q HN 0.415 nan 8.270 nan 0.000 0.429 53 A N 1.162 123.914 122.820 -0.113 0.000 1.902 53 A HA -0.085 4.235 4.320 0.000 0.000 0.217 53 A C 2.344 179.862 177.584 -0.111 0.000 1.181 53 A CA 1.916 53.910 52.037 -0.072 0.000 0.623 53 A CB -0.641 18.352 19.000 -0.012 0.000 0.818 53 A HN 0.365 nan 8.150 nan 0.000 0.443 54 A N -0.196 122.532 122.820 -0.152 0.000 1.930 54 A HA -0.134 4.186 4.320 0.000 0.000 0.217 54 A C 2.201 179.617 177.584 -0.280 0.000 1.175 54 A CA 1.438 53.378 52.037 -0.162 0.000 0.627 54 A CB -0.431 18.489 19.000 -0.133 0.000 0.815 54 A HN 0.555 nan 8.150 nan 0.000 0.443 55 R N 0.272 120.502 120.500 -0.450 0.000 2.120 55 R HA -0.100 4.240 4.340 0.000 0.000 0.234 55 R C 2.437 178.573 176.300 -0.273 0.000 1.123 55 R CA 1.571 57.395 56.100 -0.460 0.000 0.975 55 R CB -0.312 29.593 30.300 -0.658 0.000 0.866 55 R HN 0.706 nan 8.270 nan 0.000 0.446 56 S N -0.224 115.353 115.700 -0.205 0.000 2.470 56 S HA -0.006 4.464 4.470 0.000 0.000 0.225 56 S C 1.085 175.633 174.600 -0.086 0.000 1.006 56 S CA -0.085 58.040 58.200 -0.125 0.000 0.934 56 S CB 0.160 63.309 63.200 -0.085 0.000 0.778 56 S HN 0.114 nan 8.310 nan 0.000 0.517 57 S N 3.197 118.847 115.700 -0.083 0.000 2.531 57 S HA 0.300 4.770 4.470 0.000 0.000 0.279 57 S C -1.510 173.066 174.600 -0.041 0.000 1.305 57 S CA -1.364 56.812 58.200 -0.039 0.000 1.058 57 S CB 0.917 64.109 63.200 -0.012 0.000 0.899 57 S HN 0.228 nan 8.310 nan 0.000 0.493 58 P HA 0.035 nan 4.420 nan 0.000 0.234 58 P C 0.662 177.960 177.300 -0.002 0.000 1.167 58 P CA 0.710 63.799 63.100 -0.018 0.000 0.763 58 P CB 0.006 31.701 31.700 -0.009 0.000 0.835 59 L N -1.447 119.787 121.223 0.018 0.000 2.667 59 L HA 0.180 4.520 4.340 0.000 0.000 0.232 59 L C 0.613 177.524 176.870 0.069 0.000 1.138 59 L CA -0.228 54.643 54.840 0.052 0.000 0.921 59 L CB -0.503 41.602 42.059 0.077 0.000 1.180 59 L HN -0.212 nan 8.230 nan 0.000 0.487 60 L N -1.766 119.454 121.223 -0.005 0.000 4.884 60 L HA -0.225 4.115 4.340 0.000 0.000 0.430 60 L C -0.077 176.804 176.870 0.019 0.000 1.087 60 L CA 0.629 55.414 54.840 -0.090 0.000 1.033 60 L CB -1.814 40.116 42.059 -0.214 0.000 2.030 60 L HN -0.002 nan 8.230 nan 0.000 0.762 61 V N -0.625 119.360 119.914 0.118 0.000 2.459 61 V HA 0.885 5.005 4.120 0.000 0.000 0.295 61 V C 0.812 176.968 176.094 0.103 0.000 1.029 61 V CA 0.081 62.494 62.300 0.187 0.000 0.874 61 V CB 1.619 33.571 31.823 0.213 0.000 0.985 61 V HN 0.208 nan 8.190 nan 0.000 0.438 62 G N 4.046 112.910 108.800 0.106 0.000 2.563 62 G HA2 0.834 4.795 3.960 0.000 0.000 0.302 62 G HA3 0.834 4.795 3.960 0.000 0.000 0.302 62 G C -1.425 173.514 174.900 0.065 0.000 1.301 62 G CA -0.603 44.535 45.100 0.062 0.000 0.965 62 G HN 0.572 nan 8.290 nan 0.000 0.480 63 I N 0.483 121.061 120.570 0.014 0.000 2.582 63 I HA 0.654 4.824 4.170 0.000 0.000 0.292 63 I C 0.053 176.132 176.117 -0.062 0.000 1.066 63 I CA -0.921 60.355 61.300 -0.041 0.000 1.053 63 I CB 2.382 40.320 38.000 -0.103 0.000 1.241 63 I HN 0.663 nan 8.210 nan 0.000 0.421 64 A N 4.532 127.298 122.820 -0.090 0.000 2.413 64 A HA 0.930 5.250 4.320 0.000 0.000 0.307 64 A C -0.955 176.494 177.584 -0.225 0.000 1.087 64 A CA -0.530 51.444 52.037 -0.105 0.000 0.750 64 A CB 1.674 20.652 19.000 -0.037 0.000 1.296 64 A HN 0.939 nan 8.150 nan 0.000 0.423 65 C N 0.984 120.144 119.300 -0.235 0.000 2.985 65 C HA 0.880 5.340 4.460 0.000 0.000 0.332 65 C C -0.770 174.168 174.990 -0.088 0.000 1.164 65 C CA -0.630 58.168 59.018 -0.366 0.000 1.347 65 C CB 0.983 28.173 27.740 -0.916 0.000 1.764 65 C HN 1.049 nan 8.230 nan 0.000 0.489 66 D N 1.066 121.485 120.400 0.032 0.000 2.726 66 D HA 0.411 5.051 4.640 0.000 0.000 0.241 66 D C 0.730 177.183 176.300 0.255 0.000 1.150 66 D CA -0.832 53.239 54.000 0.119 0.000 1.089 66 D CB 0.465 41.287 40.800 0.036 0.000 1.260 66 D HN 0.575 nan 8.370 nan 0.000 0.637 67 R N -1.369 119.093 120.500 -0.064 0.000 2.323 67 R HA 0.074 4.414 4.340 0.000 0.000 0.198 67 R C 0.733 176.857 176.300 -0.293 0.000 0.988 67 R CA 0.716 56.648 56.100 -0.280 0.000 1.041 67 R CB -0.100 29.910 30.300 -0.482 0.000 0.926 67 R HN 0.439 nan 8.270 nan 0.000 0.476 68 H N -2.109 117.112 119.070 0.252 0.000 2.926 68 H HA 0.262 4.819 4.556 0.000 0.000 0.249 68 H C 0.134 175.703 175.328 0.402 0.000 0.963 68 H CA 0.132 56.337 56.048 0.262 0.000 1.158 68 H CB 0.641 30.503 29.762 0.166 0.000 1.445 68 H HN 0.036 nan 8.280 nan 0.000 0.452 69 M N 1.097 120.974 119.600 0.461 0.000 2.446 69 M HA 0.445 4.925 4.480 0.000 0.000 0.294 69 M C -1.970 174.221 176.300 -0.181 0.000 1.158 69 M CA -0.824 54.603 55.300 0.211 0.000 0.899 69 M CB 3.043 35.711 32.600 0.112 0.000 1.687 69 M HN 0.081 nan 8.290 nan 0.000 0.455 70 L N 4.680 125.585 121.223 -0.529 0.000 2.386 70 L HA 0.849 5.189 4.340 0.000 0.000 0.271 70 L C -1.872 174.768 176.870 -0.384 0.000 0.993 70 L CA -0.656 53.715 54.840 -0.782 0.000 0.819 70 L CB 2.096 43.257 42.059 -1.497 0.000 1.294 70 L HN 0.591 nan 8.230 nan 0.000 0.414 71 V N 4.834 124.585 119.914 -0.273 0.000 2.680 71 V HA 0.497 4.617 4.120 0.000 0.000 0.309 71 V C -0.533 175.503 176.094 -0.098 0.000 1.052 71 V CA -0.657 61.555 62.300 -0.148 0.000 0.908 71 V CB 2.132 33.899 31.823 -0.093 0.000 1.001 71 V HN 0.496 nan 8.190 nan 0.000 0.431 72 V N 4.304 124.186 119.914 -0.053 0.000 2.370 72 V HA 0.526 4.646 4.120 0.000 0.000 0.283 72 V C -0.390 175.694 176.094 -0.017 0.000 1.023 72 V CA -0.438 61.867 62.300 0.008 0.000 0.857 72 V CB 1.173 33.067 31.823 0.118 0.000 0.985 72 V HN 0.852 nan 8.190 nan 0.000 0.443 73 H N 3.055 122.147 119.070 0.036 0.000 2.797 73 H HA 0.603 5.159 4.556 0.000 0.000 0.362 73 H C -1.813 173.631 175.328 0.194 0.000 1.183 73 H CA -0.877 55.232 56.048 0.102 0.000 1.197 73 H CB 2.202 32.062 29.762 0.164 0.000 1.835 73 H HN 0.640 nan 8.280 nan 0.000 0.567 74 Y N 1.294 121.859 120.300 0.442 0.000 2.457 74 Y HA 0.147 4.697 4.550 0.000 0.000 0.343 74 Y C 1.143 177.139 175.900 0.159 0.000 0.994 74 Y CA -0.615 57.603 58.100 0.197 0.000 1.031 74 Y CB 1.533 40.078 38.460 0.143 0.000 1.246 74 Y HN 0.644 nan 8.280 nan 0.000 0.449 75 K N 2.230 122.386 120.400 -0.406 0.000 2.152 75 K HA -0.177 4.143 4.320 0.000 0.000 0.206 75 K C 0.464 176.947 176.600 -0.194 0.000 1.048 75 K CA 2.135 58.176 56.287 -0.409 0.000 0.933 75 K CB 0.075 32.294 32.500 -0.469 0.000 0.721 75 K HN 0.671 nan 8.250 nan 0.000 0.447 76 N N 0.291 118.789 118.700 -0.337 0.000 2.422 76 N HA 0.060 4.800 4.740 0.000 0.000 0.181 76 N C 0.062 175.678 175.510 0.177 0.000 1.080 76 N CA 0.252 53.273 53.050 -0.048 0.000 0.893 76 N CB 0.141 38.589 38.487 -0.065 0.000 0.973 76 N HN 0.134 nan 8.380 nan 0.000 0.456 77 L N 2.060 123.466 121.223 0.306 0.000 2.453 77 L HA 0.243 4.583 4.340 0.000 0.000 0.261 77 L C -1.829 175.165 176.870 0.208 0.000 1.179 77 L CA -1.540 53.477 54.840 0.296 0.000 0.813 77 L CB 0.245 42.541 42.059 0.395 0.000 1.110 77 L HN -0.090 nan 8.230 nan 0.000 0.466 78 P HA 0.042 nan 4.420 nan 0.000 0.275 78 P C -0.023 177.071 177.300 -0.345 0.000 1.228 78 P CA -0.261 62.767 63.100 -0.121 0.000 0.786 78 P CB 1.054 32.701 31.700 -0.089 0.000 0.927 79 A N 3.239 125.515 122.820 -0.907 0.000 1.948 79 A HA -0.203 4.117 4.320 0.000 0.000 0.220 79 A C 2.002 179.332 177.584 -0.423 0.000 1.177 79 A CA 2.428 53.611 52.037 -1.423 0.000 0.636 79 A CB -1.503 16.478 19.000 -1.699 0.000 0.815 79 A HN 0.658 nan 8.150 nan 0.000 0.449 80 S N -1.623 113.913 115.700 -0.273 0.000 2.575 80 S HA 0.548 5.019 4.470 0.000 0.000 0.215 80 S C 0.602 175.149 174.600 -0.088 0.000 0.966 80 S CA 0.398 58.519 58.200 -0.132 0.000 0.911 80 S CB -0.053 63.069 63.200 -0.130 0.000 0.780 80 S HN 1.086 nan 8.310 nan 0.000 0.514 81 A N 3.183 125.959 122.820 -0.073 0.000 2.802 81 A HA 0.640 4.961 4.320 0.000 0.000 0.344 81 A C -2.630 174.826 177.584 -0.214 0.000 1.215 81 A CA -1.696 50.278 52.037 -0.104 0.000 0.821 81 A CB 0.555 19.515 19.000 -0.066 0.000 1.099 81 A HN 0.371 nan 8.150 nan 0.000 0.479 82 P HA 0.111 nan 4.420 nan 0.000 0.273 82 P C 0.831 177.843 177.300 -0.480 0.000 1.250 82 P CA -0.390 62.179 63.100 -0.884 0.000 0.793 82 P CB 1.077 32.352 31.700 -0.709 0.000 1.011 83 L N 0.295 121.217 121.223 -0.501 0.000 2.049 83 L HA 0.237 4.577 4.340 0.000 0.000 0.203 83 L C 0.317 176.709 176.870 -0.797 0.000 1.074 83 L CA 1.823 56.264 54.840 -0.664 0.000 0.749 83 L CB -0.518 41.035 42.059 -0.843 0.000 0.907 83 L HN 0.197 nan 8.230 nan 0.000 0.439 84 F N -1.329 118.484 119.950 -0.228 0.000 2.576 84 F HA 0.584 5.111 4.527 0.000 0.000 0.313 84 F C -0.067 175.618 175.800 -0.192 0.000 1.078 84 F CA -1.020 56.850 58.000 -0.217 0.000 0.921 84 F CB 1.633 40.486 39.000 -0.245 0.000 1.232 84 F HN -0.430 nan 8.300 nan 0.000 0.459 85 T N 3.296 117.879 114.554 0.048 0.000 2.881 85 T HA 0.624 4.974 4.350 0.000 0.000 0.290 85 T C -1.704 172.969 174.700 -0.045 0.000 1.000 85 T CA -0.421 61.659 62.100 -0.033 0.000 0.978 85 T CB 1.570 70.414 68.868 -0.039 0.000 0.997 85 T HN 0.486 nan 8.240 nan 0.000 0.443 86 L N 4.435 125.603 121.223 -0.092 0.000 2.381 86 L HA 0.694 5.034 4.340 0.000 0.000 0.274 86 L C -0.968 175.897 176.870 -0.008 0.000 0.988 86 L CA -0.663 54.124 54.840 -0.088 0.000 0.824 86 L CB 1.323 43.284 42.059 -0.164 0.000 1.263 86 L HN 0.495 nan 8.230 nan 0.000 0.410 87 M N 3.876 123.462 119.600 -0.022 0.000 2.277 87 M HA 0.218 4.698 4.480 0.000 0.000 0.350 87 M C 1.283 177.609 176.300 0.043 0.000 1.180 87 M CA -0.123 55.164 55.300 -0.020 0.000 1.103 87 M CB 0.795 33.193 32.600 -0.337 0.000 1.577 87 M HN 0.756 nan 8.290 nan 0.000 0.459 88 H N 2.890 122.062 119.070 0.170 0.000 2.456 88 H HA -0.176 4.380 4.556 0.000 0.000 0.296 88 H C 1.314 176.693 175.328 0.085 0.000 1.079 88 H CA 2.423 58.495 56.048 0.040 0.000 1.322 88 H CB 0.282 29.939 29.762 -0.175 0.000 1.388 88 H HN 0.826 nan 8.280 nan 0.000 0.538 89 H N -0.536 118.600 119.070 0.110 0.000 2.559 89 H HA 0.151 4.707 4.556 0.000 0.000 0.273 89 H C 0.574 175.898 175.328 -0.007 0.000 1.000 89 H CA -0.174 55.880 56.048 0.009 0.000 1.195 89 H CB -0.427 29.369 29.762 0.057 0.000 1.368 89 H HN 0.289 nan 8.280 nan 0.000 0.592 90 Q N 1.815 121.568 119.800 -0.078 0.000 2.421 90 Q HA 0.046 4.386 4.340 0.000 0.000 0.255 90 Q C -0.004 175.999 176.000 0.005 0.000 1.013 90 Q CA -0.097 55.731 55.803 0.041 0.000 0.895 90 Q CB 0.657 29.416 28.738 0.035 0.000 1.271 90 Q HN 0.617 nan 8.270 nan 0.000 0.460 91 D N -0.457 119.937 120.400 -0.011 0.000 2.393 91 D HA -0.048 4.592 4.640 0.000 0.000 0.246 91 D C 0.639 176.841 176.300 -0.164 0.000 1.275 91 D CA -0.275 53.662 54.000 -0.105 0.000 0.979 91 D CB 0.480 41.249 40.800 -0.051 0.000 1.101 91 D HN 0.382 nan 8.370 nan 0.000 0.505 92 S N -1.057 114.526 115.700 -0.195 0.000 2.399 92 S HA -0.227 4.243 4.470 0.000 0.000 0.231 92 S C 1.645 176.216 174.600 -0.048 0.000 1.022 92 S CA 1.467 59.551 58.200 -0.192 0.000 0.983 92 S CB -0.359 62.756 63.200 -0.142 0.000 0.803 92 S HN 0.517 nan 8.310 nan 0.000 0.480 93 Q N 1.038 120.822 119.800 -0.026 0.000 2.167 93 Q HA 0.204 4.544 4.340 0.000 0.000 0.202 93 Q C 1.973 177.986 176.000 0.023 0.000 0.970 93 Q CA 1.674 57.478 55.803 0.001 0.000 0.855 93 Q CB -0.706 28.027 28.738 -0.008 0.000 0.911 93 Q HN 0.562 nan 8.270 nan 0.000 0.438 94 A N -0.690 122.157 122.820 0.045 0.000 1.929 94 A HA -0.161 4.159 4.320 0.000 0.000 0.216 94 A C 1.828 179.469 177.584 0.097 0.000 1.176 94 A CA 1.322 53.389 52.037 0.050 0.000 0.628 94 A CB -0.793 18.244 19.000 0.061 0.000 0.816 94 A HN 0.576 nan 8.150 nan 0.000 0.444 95 H N -1.172 117.886 119.070 -0.021 0.000 2.293 95 H HA -0.141 4.415 4.556 0.000 0.000 0.300 95 H C 2.490 177.818 175.328 -0.000 0.000 1.082 95 H CA 1.705 57.767 56.048 0.024 0.000 1.308 95 H CB 0.084 29.872 29.762 0.043 0.000 1.375 95 H HN 0.416 nan 8.280 nan 0.000 0.495 96 R N 1.425 122.002 120.500 0.128 0.000 2.081 96 R HA -0.107 4.233 4.340 0.000 0.000 0.235 96 R C 1.814 178.119 176.300 0.009 0.000 1.131 96 R CA 1.544 57.679 56.100 0.057 0.000 0.960 96 R CB -0.351 29.973 30.300 0.040 0.000 0.856 96 R HN 0.254 nan 8.270 nan 0.000 0.436 97 N N -0.600 118.091 118.700 -0.015 0.000 2.223 97 N HA -0.100 4.640 4.740 0.000 0.000 0.185 97 N C 1.424 176.850 175.510 -0.139 0.000 1.016 97 N CA 1.836 54.848 53.050 -0.063 0.000 0.863 97 N CB -0.486 37.956 38.487 -0.075 0.000 0.983 97 N HN 0.287 nan 8.380 nan 0.000 0.429 98 T N -0.224 114.235 114.554 -0.157 0.000 2.746 98 T HA -0.070 4.281 4.350 0.000 0.000 0.267 98 T C 1.927 176.536 174.700 -0.151 0.000 1.039 98 T CA 1.451 63.404 62.100 -0.245 0.000 1.142 98 T CB -0.694 68.050 68.868 -0.205 0.000 0.866 98 T HN 0.387 nan 8.240 nan 0.000 0.444 99 G N 1.538 110.292 108.800 -0.077 0.000 2.421 99 G HA2 -0.244 3.716 3.960 0.000 0.000 0.216 99 G HA3 -0.244 3.716 3.960 0.000 0.000 0.216 99 G C 1.469 176.367 174.900 -0.004 0.000 1.171 99 G CA 0.938 46.012 45.100 -0.043 0.000 0.775 99 G HN 0.560 nan 8.290 nan 0.000 0.543 100 N N 0.867 119.567 118.700 -0.001 0.000 2.094 100 N HA -0.156 4.584 4.740 0.000 0.000 0.191 100 N C 1.927 177.480 175.510 0.071 0.000 1.023 100 N CA 1.282 54.352 53.050 0.033 0.000 0.857 100 N CB -0.112 38.388 38.487 0.022 0.000 1.013 100 N HN 0.164 nan 8.380 nan 0.000 0.426 101 N N 0.549 119.262 118.700 0.021 0.000 2.300 101 N HA 0.015 4.755 4.740 0.000 0.000 0.179 101 N C 1.562 177.241 175.510 0.280 0.000 1.016 101 N CA 0.671 53.800 53.050 0.132 0.000 0.876 101 N CB -0.307 37.977 38.487 -0.340 0.000 0.979 101 N HN 0.227 nan 8.380 nan 0.000 0.432 102 A N 0.879 123.794 122.820 0.158 0.000 1.933 102 A HA 0.021 4.341 4.320 0.000 0.000 0.218 102 A C 2.307 180.003 177.584 0.186 0.000 1.175 102 A CA 1.834 53.985 52.037 0.190 0.000 0.628 102 A CB -0.687 18.371 19.000 0.097 0.000 0.814 102 A HN 0.294 nan 8.150 nan 0.000 0.444 103 A N -0.275 122.634 122.820 0.150 0.000 1.929 103 A HA -0.096 4.224 4.320 0.000 0.000 0.216 103 A C 2.207 179.874 177.584 0.138 0.000 1.176 103 A CA 1.284 53.401 52.037 0.134 0.000 0.628 103 A CB -0.407 18.659 19.000 0.111 0.000 0.816 103 A HN 0.531 nan 8.150 nan 0.000 0.444 104 R N -1.019 119.584 120.500 0.172 0.000 2.148 104 R HA -0.067 4.273 4.340 0.000 0.000 0.227 104 R C 2.000 178.358 176.300 0.096 0.000 1.103 104 R CA 1.151 57.324 56.100 0.122 0.000 0.983 104 R CB -0.487 29.895 30.300 0.137 0.000 0.874 104 R HN 0.491 nan 8.270 nan 0.000 0.451 105 L N 0.728 122.119 121.223 0.280 0.000 2.046 105 L HA -0.149 4.191 4.340 0.000 0.000 0.208 105 L C 1.997 178.912 176.870 0.075 0.000 1.077 105 L CA 1.609 56.571 54.840 0.202 0.000 0.747 105 L CB -0.309 41.920 42.059 0.282 0.000 0.896 105 L HN -0.116 nan 8.230 nan 0.000 0.432 106 V N -0.228 119.751 119.914 0.108 0.000 2.343 106 V HA -0.279 3.841 4.120 0.000 0.000 0.247 106 V C 2.482 178.608 176.094 0.054 0.000 1.051 106 V CA 2.105 64.460 62.300 0.093 0.000 1.036 106 V CB -0.697 31.188 31.823 0.102 0.000 0.654 106 V HN 0.462 nan 8.190 nan 0.000 0.451 107 K N -0.152 120.272 120.400 0.039 0.000 2.365 107 K HA 0.193 4.513 4.320 0.000 0.000 0.197 107 K C 1.272 177.861 176.600 -0.017 0.000 1.042 107 K CA 0.680 56.976 56.287 0.016 0.000 0.987 107 K CB 0.083 32.594 32.500 0.018 0.000 0.779 107 K HN 0.564 nan 8.250 nan 0.000 0.484 108 G N 3.096 111.866 108.800 -0.049 0.000 2.298 108 G HA2 -0.231 3.729 3.960 0.000 0.000 0.287 108 G HA3 -0.231 3.729 3.960 0.000 0.000 0.287 108 G C -0.034 174.796 174.900 -0.117 0.000 1.075 108 G CA 0.449 45.493 45.100 -0.094 0.000 0.960 108 G HN 0.443 nan 8.290 nan 0.000 0.502 109 I N -3.155 117.325 120.570 -0.151 0.000 2.785 109 I HA 0.753 4.923 4.170 0.000 0.000 0.302 109 I C -2.252 173.710 176.117 -0.258 0.000 1.069 109 I CA -3.367 57.844 61.300 -0.148 0.000 1.045 109 I CB 1.818 39.773 38.000 -0.075 0.000 1.236 109 I HN -0.113 nan 8.210 nan 0.000 0.429 110 P HA 0.051 nan 4.420 nan 0.000 0.263 110 P C -0.929 176.276 177.300 -0.159 0.000 1.175 110 P CA 0.565 63.531 63.100 -0.224 0.000 0.761 110 P CB 0.099 31.744 31.700 -0.091 0.000 0.794 111 F N 1.475 121.445 119.950 0.033 0.000 2.459 111 F HA 0.194 4.721 4.527 0.000 0.000 0.346 111 F C 1.775 177.567 175.800 -0.014 0.000 1.128 111 F CA -0.369 57.645 58.000 0.024 0.000 1.268 111 F CB 0.592 39.641 39.000 0.082 0.000 1.161 111 F HN 0.201 nan 8.300 nan 0.000 0.583 112 R N 2.183 122.784 120.500 0.167 0.000 2.500 112 R HA 0.258 4.598 4.340 0.000 0.000 0.275 112 R C -0.652 175.657 176.300 0.014 0.000 1.051 112 R CA -0.215 55.921 56.100 0.060 0.000 1.088 112 R CB 0.922 31.239 30.300 0.028 0.000 1.063 112 R HN 0.873 nan 8.270 nan 0.000 0.511 113 D N 0.000 120.405 120.400 0.008 0.000 6.856 113 D HA 0.000 4.640 4.640 0.000 0.000 0.175 113 D CA 0.000 53.992 54.000 -0.013 0.000 0.868 113 D CB 0.000 40.771 40.800 -0.048 0.000 0.688 113 D HN 0.000 nan 8.370 nan 0.000 0.683