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 3afa_1_A DATA FIRST_RESID 38 DATA SEQUENCE PHRYRPGTVA LREIRRYQKS TELLIRKLPF QRLVREIAQD FKTDLRFQSS DATA SEQUENCE AVMALQEACE AYLVGLFEDT NLCAIHAKRV TIMPKDIQLA RRIRGER 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 38 P HA 0.000 nan 4.420 nan 0.000 0.216 38 P C 0.000 177.294 177.300 -0.009 0.000 1.155 38 P CA 0.000 63.100 63.100 0.000 0.000 0.800 38 P CB 0.000 31.693 31.700 -0.012 0.000 0.726 39 H N 3.233 122.247 119.070 -0.093 0.000 2.582 39 H HA 0.600 5.155 4.556 -0.001 0.000 0.345 39 H C -0.525 174.691 175.328 -0.187 0.000 1.104 39 H CA 0.134 56.088 56.048 -0.156 0.000 1.390 39 H CB 1.449 31.093 29.762 -0.197 0.000 1.461 39 H HN 0.365 nan 8.280 nan 0.000 0.551 40 R N 4.503 124.669 120.500 -0.556 0.000 2.522 40 R HA 0.160 4.500 4.340 -0.001 0.000 0.283 40 R C -1.459 174.617 176.300 -0.373 0.000 1.074 40 R CA -0.646 55.280 56.100 -0.290 0.000 0.925 40 R CB 1.046 31.258 30.300 -0.147 0.000 1.205 40 R HN 0.453 nan 8.270 nan 0.000 0.436 41 Y N 2.330 122.628 120.300 -0.004 0.000 2.336 41 Y HA 0.286 4.835 4.550 -0.001 0.000 0.331 41 Y C 0.913 176.803 175.900 -0.015 0.000 1.211 41 Y CA -0.036 58.072 58.100 0.014 0.000 1.346 41 Y CB 0.750 39.255 38.460 0.075 0.000 1.271 41 Y HN 0.281 nan 8.280 nan 0.000 0.538 42 R N 4.142 124.739 120.500 0.161 0.000 2.594 42 R HA 0.177 4.517 4.340 -0.001 0.000 0.272 42 R C -2.332 174.013 176.300 0.074 0.000 1.074 42 R CA -1.741 54.406 56.100 0.077 0.000 1.105 42 R CB -0.192 30.139 30.300 0.051 0.000 1.008 42 R HN 0.419 nan 8.270 nan 0.000 0.472 43 P HA -0.114 nan 4.420 nan 0.000 0.261 43 P C 0.535 177.849 177.300 0.024 0.000 1.183 43 P CA 0.919 64.039 63.100 0.033 0.000 0.761 43 P CB 0.735 32.447 31.700 0.020 0.000 0.785 44 G N 2.803 111.613 108.800 0.016 0.000 2.284 44 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.216 44 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.216 44 G C 1.209 176.104 174.900 -0.008 0.000 1.009 44 G CA 0.397 45.498 45.100 0.003 0.000 0.625 44 G HN 0.449 nan 8.290 nan 0.000 0.501 45 T N 1.039 115.592 114.554 -0.001 0.000 2.708 45 T HA -0.017 4.333 4.350 -0.001 0.000 0.266 45 T C 2.483 177.118 174.700 -0.108 0.000 1.037 45 T CA 2.094 64.172 62.100 -0.037 0.000 1.146 45 T CB -0.186 68.687 68.868 0.008 0.000 0.865 45 T HN 0.347 nan 8.240 nan 0.000 0.435 46 V N 1.440 121.296 119.914 -0.098 0.000 2.591 46 V HA -0.015 4.105 4.120 -0.001 0.000 0.249 46 V C 2.779 178.834 176.094 -0.065 0.000 1.053 46 V CA 1.239 63.464 62.300 -0.124 0.000 1.068 46 V CB -1.105 30.680 31.823 -0.063 0.000 0.689 46 V HN 0.478 nan 8.190 nan 0.000 0.462 47 A N 0.199 122.998 122.820 -0.035 0.000 1.877 47 A HA -0.155 4.164 4.320 -0.001 0.000 0.216 47 A C 2.222 179.793 177.584 -0.022 0.000 1.186 47 A CA 1.733 53.759 52.037 -0.019 0.000 0.620 47 A CB -0.577 18.412 19.000 -0.017 0.000 0.822 47 A HN 0.469 nan 8.150 nan 0.000 0.443 48 L N -1.291 119.912 121.223 -0.033 0.000 2.079 48 L HA -0.202 4.138 4.340 -0.001 0.000 0.210 48 L C 2.832 179.676 176.870 -0.044 0.000 1.081 48 L CA 1.703 56.523 54.840 -0.033 0.000 0.752 48 L CB -0.354 41.684 42.059 -0.035 0.000 0.896 48 L HN 0.410 nan 8.230 nan 0.000 0.433 49 R N -0.076 120.381 120.500 -0.072 0.000 2.092 49 R HA -0.161 4.178 4.340 -0.001 0.000 0.231 49 R C 2.168 178.420 176.300 -0.081 0.000 1.119 49 R CA 1.332 57.375 56.100 -0.094 0.000 0.970 49 R CB 0.010 30.222 30.300 -0.147 0.000 0.864 49 R HN 0.395 nan 8.270 nan 0.000 0.440 50 E N 0.035 120.211 120.200 -0.039 0.000 2.106 50 E HA -0.180 4.170 4.350 -0.001 0.000 0.192 50 E C 1.967 178.615 176.600 0.079 0.000 0.984 50 E CA 1.211 57.626 56.400 0.024 0.000 0.806 50 E CB -0.039 29.740 29.700 0.131 0.000 0.750 50 E HN 0.371 nan 8.360 nan 0.000 0.458 51 I N 0.934 121.534 120.570 0.050 0.000 2.163 51 I HA -0.310 3.860 4.170 -0.001 0.000 0.243 51 I C 2.527 178.658 176.117 0.022 0.000 1.085 51 I CA 1.219 62.550 61.300 0.052 0.000 1.347 51 I CB -0.253 37.756 38.000 0.014 0.000 1.044 51 I HN 0.054 nan 8.210 nan 0.000 0.408 52 R N 0.179 120.666 120.500 -0.021 0.000 2.081 52 R HA -0.184 4.155 4.340 -0.001 0.000 0.235 52 R C 2.433 178.688 176.300 -0.075 0.000 1.131 52 R CA 1.322 57.397 56.100 -0.041 0.000 0.960 52 R CB -0.471 29.798 30.300 -0.052 0.000 0.856 52 R HN 0.382 nan 8.270 nan 0.000 0.436 53 R N 0.310 120.723 120.500 -0.145 0.000 2.070 53 R HA -0.181 4.158 4.340 -0.001 0.000 0.232 53 R C 1.867 178.000 176.300 -0.278 0.000 1.138 53 R CA 1.746 57.684 56.100 -0.271 0.000 0.936 53 R CB -0.337 29.683 30.300 -0.468 0.000 0.839 53 R HN 0.186 nan 8.270 nan 0.000 0.429 54 Y N 0.951 121.232 120.300 -0.031 0.000 2.421 54 Y HA -0.060 4.490 4.550 -0.001 0.000 0.292 54 Y C 2.205 178.091 175.900 -0.022 0.000 1.136 54 Y CA 1.007 59.090 58.100 -0.028 0.000 1.255 54 Y CB -0.062 38.377 38.460 -0.034 0.000 0.991 54 Y HN 0.238 nan 8.280 nan 0.000 0.552 55 Q N -0.263 119.593 119.800 0.094 0.000 2.451 55 Q HA -0.102 4.238 4.340 -0.001 0.000 0.206 55 Q C 1.883 177.899 176.000 0.026 0.000 0.947 55 Q CA 0.603 56.439 55.803 0.056 0.000 0.937 55 Q CB 0.121 28.879 28.738 0.034 0.000 1.025 55 Q HN 0.436 nan 8.270 nan 0.000 0.511 56 K N 0.631 121.033 120.400 0.003 0.000 2.284 56 K HA 0.002 4.322 4.320 -0.001 0.000 0.198 56 K C 0.806 177.402 176.600 -0.007 0.000 1.048 56 K CA 0.434 56.712 56.287 -0.015 0.000 0.987 56 K CB 0.492 32.966 32.500 -0.045 0.000 0.800 56 K HN 0.098 nan 8.250 nan 0.000 0.486 57 S N -1.037 114.666 115.700 0.005 0.000 2.738 57 S HA 0.197 4.667 4.470 -0.001 0.000 0.284 57 S C 0.681 175.307 174.600 0.043 0.000 1.146 57 S CA -0.140 58.071 58.200 0.019 0.000 0.997 57 S CB 1.449 64.661 63.200 0.019 0.000 1.081 57 S HN 0.224 nan 8.310 nan 0.000 0.553 58 T N -3.335 111.241 114.554 0.038 0.000 3.130 58 T HA 0.258 4.607 4.350 -0.001 0.000 0.288 58 T C -0.419 174.298 174.700 0.028 0.000 0.936 58 T CA -0.350 61.769 62.100 0.032 0.000 0.897 58 T CB -0.579 68.299 68.868 0.017 0.000 1.178 58 T HN 0.695 nan 8.240 nan 0.000 0.543 59 E N 2.337 122.561 120.200 0.041 0.000 2.413 59 E HA 0.440 4.790 4.350 -0.001 0.000 0.263 59 E C -0.162 176.450 176.600 0.019 0.000 1.015 59 E CA -0.562 55.856 56.400 0.030 0.000 0.916 59 E CB 0.206 29.932 29.700 0.044 0.000 0.947 59 E HN 0.389 nan 8.360 nan 0.000 0.440 60 L N 2.751 123.965 121.223 -0.015 0.000 2.514 60 L HA -0.072 4.268 4.340 -0.001 0.000 0.280 60 L C 0.878 177.722 176.870 -0.042 0.000 1.223 60 L CA 0.189 54.998 54.840 -0.052 0.000 0.864 60 L CB 0.148 42.151 42.059 -0.093 0.000 1.118 60 L HN 0.651 nan 8.230 nan 0.000 0.494 61 L N 3.925 125.107 121.223 -0.069 0.000 2.616 61 L HA 0.286 4.625 4.340 -0.001 0.000 0.229 61 L C 0.363 177.188 176.870 -0.075 0.000 1.110 61 L CA 0.060 54.846 54.840 -0.090 0.000 0.884 61 L CB 0.129 42.087 42.059 -0.168 0.000 1.115 61 L HN 0.486 nan 8.230 nan 0.000 0.481 62 I N 0.391 120.920 120.570 -0.069 0.000 2.359 62 I HA 0.219 4.388 4.170 -0.001 0.000 0.294 62 I C 0.338 176.446 176.117 -0.015 0.000 0.987 62 I CA -0.695 60.589 61.300 -0.028 0.000 1.225 62 I CB 1.366 39.357 38.000 -0.015 0.000 1.366 62 I HN 0.025 nan 8.210 nan 0.000 0.466 63 R N 4.253 124.766 120.500 0.022 0.000 2.585 63 R HA -0.026 4.314 4.340 -0.001 0.000 0.275 63 R C 1.177 177.513 176.300 0.061 0.000 1.018 63 R CA 0.093 56.211 56.100 0.031 0.000 1.072 63 R CB 0.466 30.787 30.300 0.035 0.000 0.953 63 R HN 0.519 nan 8.270 nan 0.000 0.419 64 K N 2.218 122.644 120.400 0.044 0.000 2.026 64 K HA -0.198 4.121 4.320 -0.001 0.000 0.208 64 K C 1.742 178.407 176.600 0.109 0.000 1.048 64 K CA 1.368 57.697 56.287 0.069 0.000 0.929 64 K CB -0.063 32.458 32.500 0.034 0.000 0.713 64 K HN 0.422 nan 8.250 nan 0.000 0.439 65 L N 1.207 122.470 121.223 0.066 0.000 1.994 65 L HA -0.075 4.265 4.340 -0.001 0.000 0.208 65 L C -1.304 175.593 176.870 0.045 0.000 1.071 65 L CA 1.762 56.630 54.840 0.047 0.000 0.745 65 L CB -1.083 40.992 42.059 0.027 0.000 0.892 65 L HN 0.094 nan 8.230 nan 0.000 0.431 66 P HA -0.235 nan 4.420 nan 0.000 0.215 66 P C 1.711 179.031 177.300 0.032 0.000 1.157 66 P CA 1.663 64.785 63.100 0.037 0.000 0.874 66 P CB -0.269 31.463 31.700 0.053 0.000 0.790 67 F N 0.451 120.380 119.950 -0.034 0.000 2.102 67 F HA -0.210 4.316 4.527 -0.001 0.000 0.298 67 F C 2.532 178.286 175.800 -0.077 0.000 1.105 67 F CA 1.692 59.665 58.000 -0.045 0.000 1.239 67 F CB -0.787 38.192 39.000 -0.035 0.000 0.991 67 F HN -0.135 nan 8.300 nan 0.000 0.474 68 Q N 0.223 120.042 119.800 0.031 0.000 2.135 68 Q HA -0.263 4.076 4.340 -0.001 0.000 0.204 68 Q C 2.503 178.376 176.000 -0.212 0.000 0.981 68 Q CA 1.806 57.549 55.803 -0.100 0.000 0.856 68 Q CB -0.301 28.430 28.738 -0.012 0.000 0.902 68 Q HN 0.423 nan 8.270 nan 0.000 0.425 69 R N -0.194 120.220 120.500 -0.143 0.000 2.081 69 R HA -0.171 4.169 4.340 -0.001 0.000 0.235 69 R C 2.311 178.498 176.300 -0.188 0.000 1.131 69 R CA 1.409 57.430 56.100 -0.131 0.000 0.960 69 R CB -0.282 29.973 30.300 -0.076 0.000 0.856 69 R HN 0.359 nan 8.270 nan 0.000 0.436 70 L N 0.495 121.566 121.223 -0.252 0.000 2.056 70 L HA -0.111 4.229 4.340 -0.001 0.000 0.207 70 L C 2.061 178.727 176.870 -0.339 0.000 1.078 70 L CA 1.399 56.073 54.840 -0.277 0.000 0.749 70 L CB -0.344 41.528 42.059 -0.312 0.000 0.901 70 L HN -0.027 nan 8.230 nan 0.000 0.433 71 V N 0.167 119.779 119.914 -0.504 0.000 2.255 71 V HA -0.332 3.787 4.120 -0.001 0.000 0.247 71 V C 2.737 178.624 176.094 -0.346 0.000 1.051 71 V CA 2.321 64.329 62.300 -0.487 0.000 1.018 71 V CB -0.623 30.814 31.823 -0.642 0.000 0.641 71 V HN 0.480 nan 8.190 nan 0.000 0.445 72 R N -0.401 119.894 120.500 -0.340 0.000 2.096 72 R HA -0.185 4.155 4.340 -0.001 0.000 0.235 72 R C 2.385 178.641 176.300 -0.074 0.000 1.127 72 R CA 1.581 57.590 56.100 -0.152 0.000 0.968 72 R CB -0.356 29.879 30.300 -0.108 0.000 0.861 72 R HN 0.638 nan 8.270 nan 0.000 0.440 73 E N 1.054 121.182 120.200 -0.120 0.000 2.051 73 E HA -0.189 4.161 4.350 -0.001 0.000 0.192 73 E C 1.958 178.476 176.600 -0.136 0.000 0.991 73 E CA 1.086 57.421 56.400 -0.109 0.000 0.799 73 E CB 0.141 29.772 29.700 -0.114 0.000 0.748 73 E HN 0.172 nan 8.360 nan 0.000 0.449 74 I N 1.340 121.820 120.570 -0.149 0.000 2.179 74 I HA -0.235 3.934 4.170 -0.001 0.000 0.242 74 I C 2.707 178.678 176.117 -0.243 0.000 1.088 74 I CA 1.287 62.473 61.300 -0.190 0.000 1.357 74 I CB -1.554 36.392 38.000 -0.089 0.000 1.051 74 I HN 0.133 nan 8.210 nan 0.000 0.409 75 A N 0.401 123.211 122.820 -0.017 0.000 1.940 75 A HA -0.289 4.031 4.320 -0.001 0.000 0.219 75 A C 2.259 179.861 177.584 0.029 0.000 1.176 75 A CA 1.964 54.097 52.037 0.161 0.000 0.631 75 A CB -0.738 18.510 19.000 0.413 0.000 0.814 75 A HN 0.455 nan 8.150 nan 0.000 0.446 76 Q N 0.388 120.171 119.800 -0.030 0.000 2.234 76 Q HA -0.176 4.163 4.340 -0.001 0.000 0.206 76 Q C 0.924 176.850 176.000 -0.124 0.000 0.980 76 Q CA 1.928 57.705 55.803 -0.045 0.000 0.869 76 Q CB -0.339 28.371 28.738 -0.046 0.000 0.912 76 Q HN 0.650 nan 8.270 nan 0.000 0.436 77 D N -1.270 118.947 120.400 -0.304 0.000 2.363 77 D HA -0.054 4.585 4.640 -0.001 0.000 0.220 77 D C 0.487 176.575 176.300 -0.353 0.000 0.994 77 D CA 0.515 54.282 54.000 -0.388 0.000 0.890 77 D CB 0.157 40.620 40.800 -0.562 0.000 0.906 77 D HN 0.320 nan 8.370 nan 0.000 0.530 78 F N 0.381 120.337 119.950 0.010 0.000 2.602 78 F HA 0.251 4.778 4.527 -0.001 0.000 0.284 78 F C 0.771 176.570 175.800 -0.001 0.000 1.111 78 F CA -0.112 57.891 58.000 0.004 0.000 1.405 78 F CB 0.397 39.402 39.000 0.008 0.000 1.121 78 F HN -0.292 nan 8.300 nan 0.000 0.603 79 K N 0.248 120.742 120.400 0.157 0.000 2.571 79 K HA 0.343 4.662 4.320 -0.001 0.000 0.252 79 K C -0.724 175.904 176.600 0.046 0.000 0.956 79 K CA -0.343 55.994 56.287 0.083 0.000 0.822 79 K CB 1.022 33.565 32.500 0.071 0.000 1.286 79 K HN 0.045 nan 8.250 nan 0.000 0.439 80 T N 0.723 115.292 114.554 0.025 0.000 2.913 80 T HA 0.342 4.691 4.350 -0.001 0.000 0.287 80 T C -0.111 174.597 174.700 0.013 0.000 1.008 80 T CA -0.077 62.031 62.100 0.015 0.000 1.067 80 T CB 0.930 69.802 68.868 0.006 0.000 0.996 80 T HN 0.731 nan 8.240 nan 0.000 0.513 81 D N 0.050 120.460 120.400 0.017 0.000 2.705 81 D HA -0.150 4.490 4.640 -0.001 0.000 0.240 81 D C -0.750 175.555 176.300 0.009 0.000 1.137 81 D CA 0.396 54.406 54.000 0.016 0.000 0.677 81 D CB -1.487 39.318 40.800 0.008 0.000 1.049 81 D HN 0.650 nan 8.370 nan 0.000 0.427 82 L N 0.334 121.568 121.223 0.017 0.000 2.375 82 L HA 0.599 4.939 4.340 -0.001 0.000 0.268 82 L C 1.292 178.156 176.870 -0.010 0.000 1.058 82 L CA -0.814 54.003 54.840 -0.039 0.000 0.803 82 L CB 1.297 43.296 42.059 -0.100 0.000 1.212 82 L HN 0.022 nan 8.230 nan 0.000 0.451 83 R N 0.937 121.382 120.500 -0.090 0.000 2.873 83 R HA 0.632 4.971 4.340 -0.001 0.000 0.264 83 R C -1.603 174.609 176.300 -0.146 0.000 1.026 83 R CA -0.658 55.438 56.100 -0.007 0.000 1.002 83 R CB 1.871 32.168 30.300 -0.005 0.000 1.174 83 R HN 0.255 nan 8.270 nan 0.000 0.488 84 F N 0.569 120.530 119.950 0.019 0.000 2.547 84 F HA 0.272 4.799 4.527 -0.001 0.000 0.316 84 F C 0.158 175.974 175.800 0.026 0.000 1.121 84 F CA -0.710 57.305 58.000 0.025 0.000 0.911 84 F CB 2.223 41.241 39.000 0.030 0.000 1.179 84 F HN 0.211 nan 8.300 nan 0.000 0.443 85 Q N 1.268 121.175 119.800 0.178 0.000 2.352 85 Q HA 0.130 4.470 4.340 -0.001 0.000 0.260 85 Q C 1.194 177.289 176.000 0.158 0.000 0.976 85 Q CA 0.266 56.143 55.803 0.124 0.000 0.881 85 Q CB 1.333 30.120 28.738 0.081 0.000 1.235 85 Q HN 0.893 nan 8.270 nan 0.000 0.419 86 S N 0.605 116.371 115.700 0.110 0.000 2.370 86 S HA -0.221 4.248 4.470 -0.001 0.000 0.226 86 S C 1.894 176.549 174.600 0.092 0.000 1.033 86 S CA 1.638 59.896 58.200 0.096 0.000 1.011 86 S CB -0.416 62.823 63.200 0.065 0.000 0.852 86 S HN 0.721 nan 8.310 nan 0.000 0.457 87 S N 2.461 118.209 115.700 0.081 0.000 2.442 87 S HA 0.151 4.620 4.470 -0.001 0.000 0.236 87 S C 2.003 176.661 174.600 0.096 0.000 1.007 87 S CA 0.717 58.959 58.200 0.071 0.000 0.965 87 S CB -0.836 62.396 63.200 0.054 0.000 0.773 87 S HN 0.814 nan 8.310 nan 0.000 0.504 88 A N 1.617 124.522 122.820 0.141 0.000 1.898 88 A HA 0.098 4.418 4.320 -0.001 0.000 0.216 88 A C 2.387 180.094 177.584 0.204 0.000 1.181 88 A CA 1.541 53.697 52.037 0.199 0.000 0.620 88 A CB -1.048 18.138 19.000 0.309 0.000 0.819 88 A HN 0.446 nan 8.150 nan 0.000 0.442 89 V N -0.062 119.958 119.914 0.177 0.000 2.427 89 V HA -0.248 3.872 4.120 -0.001 0.000 0.248 89 V C 2.636 178.813 176.094 0.138 0.000 1.051 89 V CA 1.836 64.211 62.300 0.123 0.000 1.048 89 V CB -0.637 31.222 31.823 0.060 0.000 0.666 89 V HN 0.481 nan 8.190 nan 0.000 0.456 90 M N -0.230 119.420 119.600 0.082 0.000 2.175 90 M HA -0.048 4.431 4.480 -0.001 0.000 0.264 90 M C 2.398 178.708 176.300 0.017 0.000 1.063 90 M CA 1.975 57.289 55.300 0.024 0.000 1.119 90 M CB -1.407 31.205 32.600 0.021 0.000 1.377 90 M HN 0.399 nan 8.290 nan 0.000 0.415 91 A N 0.446 123.298 122.820 0.054 0.000 1.877 91 A HA -0.128 4.191 4.320 -0.001 0.000 0.216 91 A C 2.305 179.925 177.584 0.061 0.000 1.186 91 A CA 1.310 53.378 52.037 0.051 0.000 0.620 91 A CB -0.959 18.081 19.000 0.066 0.000 0.822 91 A HN 0.446 nan 8.150 nan 0.000 0.443 92 L N -0.972 120.320 121.223 0.116 0.000 2.042 92 L HA -0.262 4.077 4.340 -0.001 0.000 0.210 92 L C 2.927 179.879 176.870 0.138 0.000 1.076 92 L CA 1.883 56.828 54.840 0.176 0.000 0.749 92 L CB -0.447 41.774 42.059 0.269 0.000 0.893 92 L HN 0.538 nan 8.230 nan 0.000 0.432 93 Q N -0.530 119.232 119.800 -0.063 0.000 2.119 93 Q HA -0.185 4.154 4.340 -0.001 0.000 0.201 93 Q C 2.131 177.968 176.000 -0.272 0.000 0.972 93 Q CA 1.018 56.469 55.803 -0.587 0.000 0.847 93 Q CB 0.219 28.398 28.738 -0.933 0.000 0.903 93 Q HN 0.431 nan 8.270 nan 0.000 0.433 94 E N 0.131 120.257 120.200 -0.124 0.000 2.047 94 E HA -0.166 4.184 4.350 -0.001 0.000 0.191 94 E C 1.849 178.440 176.600 -0.015 0.000 0.987 94 E CA 1.097 57.459 56.400 -0.063 0.000 0.799 94 E CB -0.195 29.489 29.700 -0.027 0.000 0.752 94 E HN 0.388 nan 8.360 nan 0.000 0.449 95 A N 0.990 123.819 122.820 0.015 0.000 1.877 95 A HA -0.205 4.114 4.320 -0.001 0.000 0.216 95 A C 2.586 180.221 177.584 0.085 0.000 1.186 95 A CA 1.583 53.649 52.037 0.049 0.000 0.620 95 A CB -1.159 17.871 19.000 0.050 0.000 0.822 95 A HN 0.425 nan 8.150 nan 0.000 0.443 96 C N -0.189 119.161 119.300 0.084 0.000 2.432 96 C HA -0.105 4.355 4.460 -0.001 0.000 0.277 96 C C 2.587 177.663 174.990 0.144 0.000 1.249 96 C CA 1.586 60.691 59.018 0.144 0.000 1.725 96 C CB -1.308 26.560 27.740 0.213 0.000 2.028 96 C HN 0.686 nan 8.230 nan 0.000 0.477 97 E N 0.181 120.403 120.200 0.035 0.000 2.150 97 E HA -0.093 4.256 4.350 -0.001 0.000 0.193 97 E C 2.347 178.976 176.600 0.048 0.000 0.985 97 E CA 1.108 57.524 56.400 0.026 0.000 0.814 97 E CB -0.208 29.464 29.700 -0.047 0.000 0.752 97 E HN 0.768 nan 8.360 nan 0.000 0.466 98 A N 0.820 123.673 122.820 0.056 0.000 1.930 98 A HA -0.191 4.128 4.320 -0.001 0.000 0.217 98 A C 1.999 179.620 177.584 0.062 0.000 1.175 98 A CA 1.115 53.183 52.037 0.052 0.000 0.627 98 A CB -0.635 18.396 19.000 0.052 0.000 0.815 98 A HN 0.396 nan 8.150 nan 0.000 0.443 99 Y N 0.574 120.869 120.300 -0.008 0.000 2.114 99 Y HA -0.158 4.392 4.550 -0.001 0.000 0.284 99 Y C 1.909 177.778 175.900 -0.051 0.000 1.143 99 Y CA 1.885 59.971 58.100 -0.023 0.000 1.135 99 Y CB -0.412 38.037 38.460 -0.017 0.000 0.980 99 Y HN 0.193 nan 8.280 nan 0.000 0.499 100 L N -0.951 120.178 121.223 -0.157 0.000 2.046 100 L HA -0.224 4.116 4.340 -0.001 0.000 0.208 100 L C 2.422 179.169 176.870 -0.204 0.000 1.077 100 L CA 1.232 55.888 54.840 -0.307 0.000 0.747 100 L CB -0.769 41.274 42.059 -0.027 0.000 0.896 100 L HN 0.153 nan 8.230 nan 0.000 0.432 101 V N 0.167 120.083 119.914 0.003 0.000 2.295 101 V HA -0.240 3.880 4.120 -0.001 0.000 0.246 101 V C 2.611 178.713 176.094 0.013 0.000 1.049 101 V CA 2.098 64.456 62.300 0.097 0.000 1.024 101 V CB -1.258 30.601 31.823 0.060 0.000 0.648 101 V HN 0.586 nan 8.190 nan 0.000 0.447 102 G N -0.291 108.462 108.800 -0.079 0.000 2.418 102 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.217 102 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.217 102 G C 1.579 176.375 174.900 -0.173 0.000 1.158 102 G CA 1.119 46.160 45.100 -0.098 0.000 0.771 102 G HN 0.450 nan 8.290 nan 0.000 0.545 103 L N -0.492 120.507 121.223 -0.374 0.000 2.083 103 L HA 0.170 4.510 4.340 -0.001 0.000 0.209 103 L C 2.389 179.074 176.870 -0.309 0.000 1.083 103 L CA 1.388 55.959 54.840 -0.449 0.000 0.752 103 L CB -0.575 41.014 42.059 -0.784 0.000 0.899 103 L HN 0.151 nan 8.230 nan 0.000 0.433 104 F N 0.505 120.369 119.950 -0.144 0.000 2.234 104 F HA -0.128 4.398 4.527 -0.001 0.000 0.299 104 F C 2.366 178.128 175.800 -0.064 0.000 1.087 104 F CA 1.375 59.322 58.000 -0.088 0.000 1.340 104 F CB -0.581 38.375 39.000 -0.074 0.000 1.031 104 F HN 0.259 nan 8.300 nan 0.000 0.500 105 E N -0.107 120.153 120.200 0.101 0.000 2.051 105 E HA -0.201 4.149 4.350 -0.001 0.000 0.192 105 E C 1.675 178.290 176.600 0.026 0.000 0.991 105 E CA 1.445 57.877 56.400 0.054 0.000 0.799 105 E CB -0.273 29.441 29.700 0.024 0.000 0.748 105 E HN 0.320 nan 8.360 nan 0.000 0.449 106 D N 0.289 120.683 120.400 -0.011 0.000 2.144 106 D HA -0.096 4.544 4.640 -0.001 0.000 0.200 106 D C 1.968 178.264 176.300 -0.006 0.000 0.978 106 D CA 1.223 55.210 54.000 -0.022 0.000 0.833 106 D CB -0.440 40.328 40.800 -0.053 0.000 0.961 106 D HN 0.096 nan 8.370 nan 0.000 0.470 107 T N 0.649 115.207 114.554 0.006 0.000 2.746 107 T HA -0.161 4.189 4.350 -0.001 0.000 0.267 107 T C 1.758 176.495 174.700 0.061 0.000 1.039 107 T CA 1.270 63.392 62.100 0.036 0.000 1.142 107 T CB -0.296 68.621 68.868 0.081 0.000 0.866 107 T HN 0.061 nan 8.240 nan 0.000 0.444 108 N N 1.022 119.768 118.700 0.076 0.000 2.120 108 N HA 0.004 4.744 4.740 -0.001 0.000 0.188 108 N C 1.734 177.273 175.510 0.048 0.000 1.024 108 N CA 1.040 54.127 53.050 0.061 0.000 0.852 108 N CB -0.512 38.008 38.487 0.055 0.000 1.003 108 N HN 0.320 nan 8.380 nan 0.000 0.424 109 L N -0.554 120.693 121.223 0.039 0.000 2.083 109 L HA -0.211 4.129 4.340 -0.001 0.000 0.209 109 L C 2.295 179.198 176.870 0.057 0.000 1.083 109 L CA 0.805 55.669 54.840 0.040 0.000 0.752 109 L CB -0.403 41.667 42.059 0.018 0.000 0.899 109 L HN 0.345 nan 8.230 nan 0.000 0.433 110 C N -0.669 118.654 119.300 0.038 0.000 2.457 110 C HA -0.059 4.400 4.460 -0.001 0.000 0.278 110 C C 3.095 178.138 174.990 0.089 0.000 1.309 110 C CA 0.611 59.657 59.018 0.045 0.000 1.735 110 C CB -0.851 26.897 27.740 0.013 0.000 1.992 110 C HN 0.611 nan 8.230 nan 0.000 0.493 111 A N 0.863 123.724 122.820 0.069 0.000 1.873 111 A HA -0.073 4.246 4.320 -0.001 0.000 0.215 111 A C 1.929 179.552 177.584 0.065 0.000 1.186 111 A CA 1.434 53.508 52.037 0.062 0.000 0.616 111 A CB -0.461 18.568 19.000 0.049 0.000 0.823 111 A HN 0.438 nan 8.150 nan 0.000 0.442 112 I N -0.079 120.531 120.570 0.067 0.000 2.286 112 I HA -0.230 3.939 4.170 -0.001 0.000 0.248 112 I C 2.289 178.449 176.117 0.071 0.000 1.115 112 I CA 1.627 62.960 61.300 0.055 0.000 1.392 112 I CB -1.765 36.266 38.000 0.052 0.000 1.065 112 I HN 0.549 nan 8.210 nan 0.000 0.418 113 H N 1.425 120.500 119.070 0.008 0.000 2.457 113 H HA -0.053 4.502 4.556 -0.001 0.000 0.297 113 H C 1.587 176.919 175.328 0.006 0.000 1.092 113 H CA 1.444 57.496 56.048 0.006 0.000 1.309 113 H CB 0.480 30.246 29.762 0.006 0.000 1.382 113 H HN 0.291 nan 8.280 nan 0.000 0.535 114 A N 0.747 123.602 122.820 0.058 0.000 2.370 114 A HA 0.114 4.434 4.320 -0.001 0.000 0.238 114 A C 0.605 178.180 177.584 -0.016 0.000 1.289 114 A CA -0.137 51.906 52.037 0.011 0.000 0.885 114 A CB 0.057 19.089 19.000 0.054 0.000 0.961 114 A HN 0.338 nan 8.150 nan 0.000 0.499 115 K N -0.757 119.625 120.400 -0.030 0.000 3.281 115 K HA -0.172 4.148 4.320 -0.001 0.000 0.295 115 K C -0.120 176.477 176.600 -0.005 0.000 1.233 115 K CA 1.089 57.362 56.287 -0.024 0.000 0.866 115 K CB -1.828 30.653 32.500 -0.032 0.000 1.265 115 K HN 0.754 nan 8.250 nan 0.000 0.482 116 R N -0.796 119.709 120.500 0.008 0.000 2.875 116 R HA 0.588 4.927 4.340 -0.001 0.000 0.251 116 R C 1.145 177.453 176.300 0.014 0.000 1.123 116 R CA -0.700 55.407 56.100 0.012 0.000 1.064 116 R CB 1.300 31.610 30.300 0.018 0.000 1.205 116 R HN -0.086 nan 8.270 nan 0.000 0.503 117 V N 0.095 120.016 119.914 0.012 0.000 3.451 117 V HA 0.086 4.206 4.120 -0.001 0.000 0.288 117 V C -0.412 175.687 176.094 0.009 0.000 1.502 117 V CA 0.583 62.889 62.300 0.010 0.000 1.026 117 V CB 1.480 33.306 31.823 0.005 0.000 0.840 117 V HN 0.756 nan 8.190 nan 0.000 0.437 118 T N 3.415 117.977 114.554 0.012 0.000 2.779 118 T HA 0.578 4.927 4.350 -0.001 0.000 0.280 118 T C -0.100 174.613 174.700 0.023 0.000 0.987 118 T CA -0.120 61.987 62.100 0.012 0.000 0.966 118 T CB 1.543 70.417 68.868 0.010 0.000 0.933 118 T HN 0.326 nan 8.240 nan 0.000 0.442 119 I N 1.328 121.914 120.570 0.027 0.000 2.519 119 I HA 0.631 4.800 4.170 -0.001 0.000 0.287 119 I C -0.274 175.875 176.117 0.052 0.000 1.047 119 I CA -0.551 60.780 61.300 0.051 0.000 1.381 119 I CB 0.532 38.582 38.000 0.083 0.000 1.417 119 I HN 0.479 nan 8.210 nan 0.000 0.540 120 M N 4.458 124.092 119.600 0.055 0.000 2.658 120 M HA 0.415 4.894 4.480 -0.001 0.000 0.295 120 M C -2.109 174.221 176.300 0.050 0.000 1.248 120 M CA -1.534 53.795 55.300 0.048 0.000 0.843 120 M CB 1.859 34.480 32.600 0.035 0.000 1.749 120 M HN 0.216 nan 8.290 nan 0.000 0.464 121 P HA -0.184 nan 4.420 nan 0.000 0.216 121 P C 1.084 178.400 177.300 0.026 0.000 1.150 121 P CA 1.418 64.539 63.100 0.035 0.000 0.843 121 P CB 0.049 31.767 31.700 0.030 0.000 0.787 122 K N -0.140 120.276 120.400 0.026 0.000 2.063 122 K HA -0.193 4.126 4.320 -0.001 0.000 0.208 122 K C 1.448 178.061 176.600 0.021 0.000 1.048 122 K CA 1.826 58.126 56.287 0.022 0.000 0.928 122 K CB -0.444 32.071 32.500 0.024 0.000 0.713 122 K HN 0.039 nan 8.250 nan 0.000 0.442 123 D N 0.771 121.188 120.400 0.028 0.000 2.117 123 D HA -0.124 4.516 4.640 -0.001 0.000 0.198 123 D C 2.062 178.368 176.300 0.010 0.000 0.982 123 D CA 1.169 55.185 54.000 0.027 0.000 0.828 123 D CB -0.144 40.682 40.800 0.043 0.000 0.967 123 D HN 0.316 nan 8.370 nan 0.000 0.464 124 I N 0.971 121.546 120.570 0.010 0.000 2.226 124 I HA -0.301 3.869 4.170 -0.001 0.000 0.245 124 I C 2.506 178.609 176.117 -0.024 0.000 1.100 124 I CA 1.177 62.461 61.300 -0.026 0.000 1.374 124 I CB -0.251 37.731 38.000 -0.031 0.000 1.057 124 I HN -0.042 nan 8.210 nan 0.000 0.413 125 Q N 0.199 119.995 119.800 -0.006 0.000 2.061 125 Q HA -0.248 4.092 4.340 -0.001 0.000 0.204 125 Q C 2.257 178.253 176.000 -0.006 0.000 0.984 125 Q CA 1.605 57.406 55.803 -0.002 0.000 0.846 125 Q CB -0.257 28.484 28.738 0.005 0.000 0.902 125 Q HN 0.364 nan 8.270 nan 0.000 0.421 126 L N 0.559 121.778 121.223 -0.006 0.000 1.994 126 L HA -0.168 4.171 4.340 -0.001 0.000 0.208 126 L C 2.154 179.011 176.870 -0.022 0.000 1.071 126 L CA 2.196 57.028 54.840 -0.012 0.000 0.745 126 L CB -0.948 41.104 42.059 -0.012 0.000 0.892 126 L HN 0.170 nan 8.230 nan 0.000 0.431 127 A N -0.330 122.473 122.820 -0.028 0.000 1.892 127 A HA -0.272 4.047 4.320 -0.001 0.000 0.218 127 A C 2.424 179.990 177.584 -0.030 0.000 1.188 127 A CA 2.165 54.179 52.037 -0.038 0.000 0.631 127 A CB -0.663 18.304 19.000 -0.055 0.000 0.822 127 A HN 0.534 nan 8.150 nan 0.000 0.447 128 R N -1.402 119.084 120.500 -0.023 0.000 2.120 128 R HA -0.110 4.229 4.340 -0.001 0.000 0.234 128 R C 2.474 178.775 176.300 0.002 0.000 1.123 128 R CA 1.498 57.597 56.100 -0.001 0.000 0.975 128 R CB -0.236 30.070 30.300 0.011 0.000 0.866 128 R HN 0.518 nan 8.270 nan 0.000 0.446 129 R N 0.851 121.348 120.500 -0.004 0.000 2.062 129 R HA -0.065 4.275 4.340 -0.001 0.000 0.231 129 R C 2.116 178.412 176.300 -0.007 0.000 1.136 129 R CA 1.305 57.403 56.100 -0.003 0.000 0.948 129 R CB -0.190 30.107 30.300 -0.005 0.000 0.845 129 R HN 0.057 nan 8.270 nan 0.000 0.430 130 I N 0.786 121.347 120.570 -0.015 0.000 2.286 130 I HA -0.241 3.928 4.170 -0.001 0.000 0.248 130 I C 2.039 178.149 176.117 -0.012 0.000 1.115 130 I CA 1.477 62.766 61.300 -0.018 0.000 1.392 130 I CB -0.997 36.984 38.000 -0.032 0.000 1.065 130 I HN 0.239 nan 8.210 nan 0.000 0.418 131 R N 0.499 120.995 120.500 -0.007 0.000 2.237 131 R HA -0.031 4.308 4.340 -0.001 0.000 0.219 131 R C 1.477 177.782 176.300 0.009 0.000 1.080 131 R CA 0.800 56.902 56.100 0.003 0.000 0.995 131 R CB -0.224 30.084 30.300 0.014 0.000 0.875 131 R HN 0.564 nan 8.270 nan 0.000 0.462 132 G N 0.734 109.538 108.800 0.006 0.000 2.136 132 G HA2 -0.292 3.668 3.960 -0.001 0.000 0.242 132 G HA3 -0.292 3.668 3.960 -0.001 0.000 0.242 132 G C 0.398 175.304 174.900 0.011 0.000 0.989 132 G CA 0.386 45.490 45.100 0.006 0.000 0.682 132 G HN 0.446 nan 8.290 nan 0.000 0.522 133 E N -0.666 119.546 120.200 0.019 0.000 2.481 133 E HA 0.156 4.505 4.350 -0.001 0.000 0.195 133 E C 1.524 178.133 176.600 0.015 0.000 1.047 133 E CA 0.439 56.854 56.400 0.024 0.000 0.867 133 E CB 0.264 29.996 29.700 0.054 0.000 0.858 133 E HN 0.611 nan 8.360 nan 0.000 0.513 134 R N 0.000 120.507 120.500 0.011 0.000 2.786 134 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 134 R CA 0.000 56.105 56.100 0.007 0.000 0.921 134 R CB 0.000 30.305 30.300 0.009 0.000 0.687 134 R HN 0.000 nan 8.270 nan 0.000 0.535