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 2aro_1_G DATA FIRST_RESID 38 DATA SEQUENCE PHRYRPGTVA LREIRRYQKS TELLIRKLPF QRLVREIAQD FKTDLRFQSS DATA SEQUENCE AVMALQEASE AYLVGLFEDT NLCAIHAKRV TIMPKDIQLA RRIRGERA 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 0.000 177.364 177.300 0.107 0.000 1.155 38 P CA 0.000 63.145 63.100 0.075 0.000 0.800 38 P CB 0.000 31.742 31.700 0.070 0.000 0.726 39 H N 0.395 119.485 119.070 0.032 0.000 2.679 39 H HA 0.537 5.093 4.556 0.000 0.000 0.369 39 H C 0.219 175.596 175.328 0.082 0.000 1.178 39 H CA 0.472 56.546 56.048 0.043 0.000 1.419 39 H CB 0.615 30.397 29.762 0.032 0.000 1.458 39 H HN 0.043 nan 8.280 nan 0.000 0.605 40 R N 1.455 121.858 120.500 -0.162 0.000 2.797 40 R HA 0.122 4.462 4.340 0.000 0.000 0.251 40 R C -0.503 175.915 176.300 0.197 0.000 1.107 40 R CA -0.857 55.286 56.100 0.073 0.000 1.084 40 R CB 0.159 30.437 30.300 -0.036 0.000 1.205 40 R HN 0.641 nan 8.270 nan 0.000 0.515 41 Y N 1.837 122.126 120.300 -0.018 0.000 2.873 41 Y HA -0.026 4.524 4.550 0.000 0.000 0.339 41 Y C 1.266 177.189 175.900 0.038 0.000 1.109 41 Y CA 0.266 58.377 58.100 0.019 0.000 1.995 41 Y CB -1.360 37.102 38.460 0.004 0.000 2.087 41 Y HN 0.025 nan 8.280 nan 0.000 0.400 42 R N 1.566 122.199 120.500 0.221 0.000 2.652 42 R HA 0.081 4.421 4.340 0.000 0.000 0.272 42 R C -1.090 175.274 176.300 0.106 0.000 1.162 42 R CA -1.496 54.702 56.100 0.164 0.000 1.199 42 R CB -0.182 30.241 30.300 0.206 0.000 1.166 42 R HN 0.122 nan 8.270 nan 0.000 0.597 43 P HA -0.171 nan 4.420 nan 0.000 0.216 43 P C 1.163 178.477 177.300 0.022 0.000 1.153 43 P CA 1.601 64.724 63.100 0.038 0.000 0.858 43 P CB -0.122 31.593 31.700 0.026 0.000 0.789 44 G N -0.638 108.176 108.800 0.024 0.000 2.649 44 G HA2 -0.355 3.605 3.960 0.000 0.000 0.220 44 G HA3 -0.355 3.605 3.960 0.000 0.000 0.220 44 G C 1.527 176.428 174.900 0.002 0.000 1.189 44 G CA 2.144 47.245 45.100 0.001 0.000 0.777 44 G HN 0.211 nan 8.290 nan 0.000 0.602 45 T N 0.390 114.965 114.554 0.035 0.000 2.821 45 T HA -0.059 4.291 4.350 0.000 0.000 0.267 45 T C 2.539 177.181 174.700 -0.097 0.000 1.046 45 T CA 1.154 63.245 62.100 -0.016 0.000 1.139 45 T CB -0.222 68.659 68.868 0.022 0.000 0.871 45 T HN 0.087 nan 8.240 nan 0.000 0.454 46 V N 1.773 121.645 119.914 -0.069 0.000 2.270 46 V HA -0.161 3.959 4.120 0.000 0.000 0.245 46 V C 2.924 178.988 176.094 -0.050 0.000 1.043 46 V CA 1.684 63.938 62.300 -0.076 0.000 1.014 46 V CB -1.308 30.498 31.823 -0.027 0.000 0.645 46 V HN 0.519 nan 8.190 nan 0.000 0.447 47 A N -0.107 122.697 122.820 -0.028 0.000 1.884 47 A HA -0.253 4.067 4.320 0.000 0.000 0.219 47 A C 2.242 179.811 177.584 -0.025 0.000 1.197 47 A CA 2.283 54.307 52.037 -0.021 0.000 0.637 47 A CB -0.745 18.242 19.000 -0.023 0.000 0.827 47 A HN 0.500 nan 8.150 nan 0.000 0.450 48 L N -1.327 119.873 121.223 -0.038 0.000 2.042 48 L HA -0.236 4.104 4.340 0.000 0.000 0.210 48 L C 2.936 179.772 176.870 -0.057 0.000 1.076 48 L CA 1.693 56.508 54.840 -0.042 0.000 0.749 48 L CB -0.464 41.570 42.059 -0.042 0.000 0.893 48 L HN 0.398 nan 8.230 nan 0.000 0.432 49 R N -0.218 120.232 120.500 -0.085 0.000 2.096 49 R HA -0.167 4.173 4.340 0.000 0.000 0.235 49 R C 2.166 178.406 176.300 -0.100 0.000 1.127 49 R CA 1.328 57.364 56.100 -0.107 0.000 0.968 49 R CB -0.213 29.998 30.300 -0.147 0.000 0.861 49 R HN 0.446 nan 8.270 nan 0.000 0.440 50 E N 0.576 120.742 120.200 -0.055 0.000 2.077 50 E HA -0.169 4.181 4.350 0.000 0.000 0.193 50 E C 2.003 178.645 176.600 0.069 0.000 0.989 50 E CA 1.106 57.510 56.400 0.005 0.000 0.800 50 E CB -0.073 29.698 29.700 0.117 0.000 0.746 50 E HN 0.291 nan 8.360 nan 0.000 0.452 51 I N 0.750 121.346 120.570 0.044 0.000 2.127 51 I HA -0.335 3.835 4.170 0.000 0.000 0.241 51 I C 2.559 178.681 176.117 0.008 0.000 1.075 51 I CA 1.317 62.642 61.300 0.042 0.000 1.334 51 I CB -0.323 37.681 38.000 0.005 0.000 1.040 51 I HN 0.053 nan 8.210 nan 0.000 0.405 52 R N 0.265 120.743 120.500 -0.036 0.000 2.083 52 R HA -0.219 4.121 4.340 0.000 0.000 0.237 52 R C 2.476 178.721 176.300 -0.092 0.000 1.137 52 R CA 1.728 57.795 56.100 -0.055 0.000 0.951 52 R CB -0.488 29.776 30.300 -0.062 0.000 0.851 52 R HN 0.374 nan 8.270 nan 0.000 0.434 53 R N 0.174 120.570 120.500 -0.175 0.000 2.083 53 R HA -0.190 4.150 4.340 0.000 0.000 0.237 53 R C 1.772 177.870 176.300 -0.336 0.000 1.137 53 R CA 1.781 57.693 56.100 -0.312 0.000 0.951 53 R CB -0.302 29.695 30.300 -0.506 0.000 0.851 53 R HN 0.225 nan 8.270 nan 0.000 0.434 54 Y N 0.734 121.013 120.300 -0.034 0.000 2.373 54 Y HA -0.008 4.542 4.550 -0.000 0.000 0.293 54 Y C 2.262 178.147 175.900 -0.026 0.000 1.129 54 Y CA 0.915 58.996 58.100 -0.032 0.000 1.226 54 Y CB -0.089 38.347 38.460 -0.040 0.000 1.000 54 Y HN 0.201 nan 8.280 nan 0.000 0.549 55 Q N -0.015 119.831 119.800 0.076 0.000 2.311 55 Q HA -0.129 4.211 4.340 0.000 0.000 0.203 55 Q C 2.049 178.059 176.000 0.017 0.000 0.954 55 Q CA 0.780 56.608 55.803 0.043 0.000 0.885 55 Q CB 0.037 28.790 28.738 0.024 0.000 0.963 55 Q HN 0.422 nan 8.270 nan 0.000 0.471 56 K N 0.963 121.358 120.400 -0.008 0.000 2.116 56 K HA -0.038 4.282 4.320 0.000 0.000 0.203 56 K C 0.853 177.448 176.600 -0.008 0.000 1.052 56 K CA 0.773 57.049 56.287 -0.019 0.000 0.952 56 K CB 0.279 32.751 32.500 -0.046 0.000 0.729 56 K HN 0.127 nan 8.250 nan 0.000 0.446 57 S N -0.901 114.800 115.700 0.002 0.000 2.693 57 S HA 0.150 4.620 4.470 0.000 0.000 0.276 57 S C 0.696 175.320 174.600 0.039 0.000 1.192 57 S CA -0.165 58.047 58.200 0.019 0.000 0.994 57 S CB 1.565 64.779 63.200 0.023 0.000 1.012 57 S HN 0.272 nan 8.310 nan 0.000 0.550 58 T N -3.161 111.412 114.554 0.031 0.000 3.016 58 T HA 0.223 4.573 4.350 0.000 0.000 0.271 58 T C 0.415 175.128 174.700 0.021 0.000 0.968 58 T CA -0.174 61.941 62.100 0.024 0.000 0.891 58 T CB -0.528 68.348 68.868 0.013 0.000 1.149 58 T HN 0.865 nan 8.240 nan 0.000 0.524 59 E N 2.072 122.291 120.200 0.031 0.000 2.404 59 E HA 0.283 4.633 4.350 0.000 0.000 0.261 59 E C -0.481 176.125 176.600 0.010 0.000 1.074 59 E CA -0.619 55.793 56.400 0.021 0.000 0.917 59 E CB 0.667 30.387 29.700 0.033 0.000 0.965 59 E HN 0.353 nan 8.360 nan 0.000 0.433 60 L N 2.609 123.821 121.223 -0.017 0.000 2.439 60 L HA 0.011 4.351 4.340 0.000 0.000 0.269 60 L C 1.064 177.909 176.870 -0.041 0.000 1.179 60 L CA -0.088 54.722 54.840 -0.050 0.000 0.828 60 L CB 0.374 42.380 42.059 -0.089 0.000 1.106 60 L HN 0.671 nan 8.230 nan 0.000 0.467 61 L N 3.359 124.545 121.223 -0.063 0.000 2.701 61 L HA 0.312 4.652 4.340 0.000 0.000 0.238 61 L C 0.270 177.100 176.870 -0.066 0.000 1.106 61 L CA -0.012 54.782 54.840 -0.076 0.000 0.898 61 L CB 0.429 42.412 42.059 -0.127 0.000 1.188 61 L HN 0.469 nan 8.230 nan 0.000 0.508 62 I N 0.500 121.035 120.570 -0.058 0.000 2.385 62 I HA 0.192 4.362 4.170 0.000 0.000 0.294 62 I C 0.471 176.585 176.117 -0.006 0.000 0.988 62 I CA -0.550 60.740 61.300 -0.017 0.000 1.265 62 I CB 1.129 39.131 38.000 0.003 0.000 1.388 62 I HN 0.048 nan 8.210 nan 0.000 0.480 63 R N 5.049 125.565 120.500 0.027 0.000 2.585 63 R HA 0.016 4.356 4.340 0.000 0.000 0.275 63 R C 0.874 177.215 176.300 0.069 0.000 1.018 63 R CA 0.073 56.195 56.100 0.036 0.000 1.072 63 R CB 0.667 30.989 30.300 0.036 0.000 0.953 63 R HN 0.589 nan 8.270 nan 0.000 0.419 64 K N 1.763 122.195 120.400 0.053 0.000 2.103 64 K HA -0.153 4.167 4.320 0.000 0.000 0.204 64 K C 1.887 178.553 176.600 0.111 0.000 1.052 64 K CA 0.930 57.265 56.287 0.079 0.000 0.945 64 K CB -0.046 32.478 32.500 0.040 0.000 0.722 64 K HN 0.356 nan 8.250 nan 0.000 0.443 65 L N 1.605 122.870 121.223 0.069 0.000 2.044 65 L HA -0.031 4.309 4.340 0.000 0.000 0.205 65 L C -1.303 175.594 176.870 0.046 0.000 1.075 65 L CA 1.549 56.419 54.840 0.050 0.000 0.747 65 L CB -0.863 41.214 42.059 0.030 0.000 0.903 65 L HN -0.018 nan 8.230 nan 0.000 0.435 66 P HA -0.225 nan 4.420 nan 0.000 0.215 66 P C 1.722 179.050 177.300 0.046 0.000 1.153 66 P CA 1.608 64.731 63.100 0.038 0.000 0.853 66 P CB -0.265 31.464 31.700 0.048 0.000 0.788 67 F N 0.581 120.511 119.950 -0.032 0.000 2.095 67 F HA -0.247 4.280 4.527 0.000 0.000 0.298 67 F C 2.584 178.340 175.800 -0.075 0.000 1.104 67 F CA 1.768 59.741 58.000 -0.044 0.000 1.232 67 F CB -0.609 38.371 39.000 -0.034 0.000 0.987 67 F HN -0.124 nan 8.300 nan 0.000 0.475 68 Q N 0.050 119.870 119.800 0.034 0.000 2.135 68 Q HA -0.220 4.120 4.340 0.000 0.000 0.204 68 Q C 2.309 178.190 176.000 -0.199 0.000 0.981 68 Q CA 1.550 57.297 55.803 -0.093 0.000 0.856 68 Q CB -0.091 28.647 28.738 0.001 0.000 0.902 68 Q HN 0.288 nan 8.270 nan 0.000 0.425 69 R N 0.110 120.528 120.500 -0.136 0.000 2.075 69 R HA -0.122 4.218 4.340 0.000 0.000 0.232 69 R C 2.348 178.537 176.300 -0.186 0.000 1.126 69 R CA 0.845 56.869 56.100 -0.127 0.000 0.963 69 R CB -0.852 29.405 30.300 -0.072 0.000 0.858 69 R HN 0.317 nan 8.270 nan 0.000 0.435 70 L N 1.055 122.130 121.223 -0.247 0.000 1.989 70 L HA -0.154 4.186 4.340 0.000 0.000 0.211 70 L C 2.267 178.915 176.870 -0.370 0.000 1.071 70 L CA 1.563 56.224 54.840 -0.299 0.000 0.749 70 L CB -0.697 41.150 42.059 -0.354 0.000 0.890 70 L HN -0.138 nan 8.230 nan 0.000 0.431 71 V N 0.178 119.765 119.914 -0.545 0.000 2.252 71 V HA -0.348 3.772 4.120 0.000 0.000 0.249 71 V C 2.780 178.615 176.094 -0.433 0.000 1.056 71 V CA 2.336 64.302 62.300 -0.557 0.000 1.022 71 V CB -0.702 30.680 31.823 -0.734 0.000 0.641 71 V HN 0.480 nan 8.190 nan 0.000 0.445 72 R N -0.496 119.787 120.500 -0.361 0.000 2.081 72 R HA -0.200 4.140 4.340 0.000 0.000 0.235 72 R C 2.398 178.639 176.300 -0.098 0.000 1.131 72 R CA 1.707 57.705 56.100 -0.170 0.000 0.960 72 R CB -0.389 29.854 30.300 -0.096 0.000 0.856 72 R HN 0.652 nan 8.270 nan 0.000 0.436 73 E N 1.043 121.163 120.200 -0.133 0.000 2.058 73 E HA -0.211 4.139 4.350 0.000 0.000 0.194 73 E C 1.997 178.507 176.600 -0.150 0.000 0.997 73 E CA 1.270 57.597 56.400 -0.121 0.000 0.801 73 E CB -0.051 29.575 29.700 -0.123 0.000 0.746 73 E HN 0.276 nan 8.360 nan 0.000 0.450 74 I N 0.787 121.253 120.570 -0.173 0.000 2.179 74 I HA -0.264 3.906 4.170 0.000 0.000 0.242 74 I C 2.516 178.477 176.117 -0.259 0.000 1.088 74 I CA 1.101 62.273 61.300 -0.214 0.000 1.357 74 I CB -0.285 37.637 38.000 -0.129 0.000 1.051 74 I HN 0.175 nan 8.210 nan 0.000 0.409 75 A N -0.303 122.493 122.820 -0.040 0.000 2.067 75 A HA -0.222 4.098 4.320 0.000 0.000 0.219 75 A C 2.200 179.799 177.584 0.024 0.000 1.158 75 A CA 1.162 53.281 52.037 0.137 0.000 0.661 75 A CB -0.529 18.743 19.000 0.453 0.000 0.801 75 A HN 0.471 nan 8.150 nan 0.000 0.452 76 Q N -0.418 119.353 119.800 -0.050 0.000 2.297 76 Q HA -0.191 4.150 4.340 0.000 0.000 0.208 76 Q C 1.075 177.006 176.000 -0.116 0.000 0.981 76 Q CA 1.394 57.161 55.803 -0.060 0.000 0.876 76 Q CB -0.071 28.628 28.738 -0.065 0.000 0.921 76 Q HN 0.633 nan 8.270 nan 0.000 0.446 77 D N -0.311 119.930 120.400 -0.265 0.000 2.113 77 D HA -0.103 4.537 4.640 0.000 0.000 0.206 77 D C 1.579 177.779 176.300 -0.166 0.000 0.979 77 D CA 0.934 54.751 54.000 -0.305 0.000 0.862 77 D CB -0.309 40.162 40.800 -0.548 0.000 1.013 77 D HN 0.133 nan 8.370 nan 0.000 0.455 78 F N 0.734 120.690 119.950 0.011 0.000 2.184 78 F HA -0.057 4.470 4.527 0.000 0.000 0.301 78 F C 1.280 177.083 175.800 0.005 0.000 1.076 78 F CA 0.981 58.986 58.000 0.009 0.000 1.295 78 F CB -0.476 38.534 39.000 0.016 0.000 1.026 78 F HN -0.112 nan 8.300 nan 0.000 0.494 79 K N -1.393 119.103 120.400 0.160 0.000 2.578 79 K HA 0.287 4.607 4.320 0.000 0.000 0.269 79 K C -1.073 175.557 176.600 0.049 0.000 0.941 79 K CA -0.471 55.870 56.287 0.090 0.000 0.847 79 K CB 1.596 34.145 32.500 0.082 0.000 1.397 79 K HN -0.245 nan 8.250 nan 0.000 0.422 80 T N 2.013 116.584 114.554 0.029 0.000 2.909 80 T HA 0.173 4.523 4.350 0.000 0.000 0.286 80 T C -0.802 173.908 174.700 0.017 0.000 1.002 80 T CA 0.030 62.141 62.100 0.019 0.000 1.074 80 T CB 0.547 69.421 68.868 0.010 0.000 0.984 80 T HN 0.726 nan 8.240 nan 0.000 0.495 81 D N 0.806 121.217 120.400 0.018 0.000 2.718 81 D HA -0.121 4.519 4.640 0.000 0.000 0.242 81 D C -0.930 175.370 176.300 0.000 0.000 1.123 81 D CA 0.349 54.356 54.000 0.011 0.000 0.690 81 D CB -0.911 39.892 40.800 0.005 0.000 1.059 81 D HN 0.145 nan 8.370 nan 0.000 0.429 82 L N 0.343 121.571 121.223 0.008 0.000 2.317 82 L HA 0.517 4.857 4.340 0.000 0.000 0.281 82 L C 0.481 177.333 176.870 -0.030 0.000 1.024 82 L CA -0.317 54.496 54.840 -0.046 0.000 0.810 82 L CB 1.540 43.572 42.059 -0.044 0.000 1.240 82 L HN 0.090 nan 8.230 nan 0.000 0.427 83 R N 2.502 122.941 120.500 -0.102 0.000 2.787 83 R HA 0.565 4.905 4.340 0.000 0.000 0.271 83 R C -1.605 174.578 176.300 -0.194 0.000 0.993 83 R CA -0.619 55.465 56.100 -0.026 0.000 0.993 83 R CB 1.266 31.568 30.300 0.002 0.000 1.155 83 R HN 0.432 nan 8.270 nan 0.000 0.486 84 F N 1.771 121.733 119.950 0.020 0.000 2.427 84 F HA 0.290 4.817 4.527 0.000 0.000 0.348 84 F C 0.347 176.163 175.800 0.027 0.000 1.125 84 F CA -0.508 57.508 58.000 0.026 0.000 0.989 84 F CB 2.005 41.023 39.000 0.031 0.000 1.165 84 F HN 0.361 nan 8.300 nan 0.000 0.442 85 Q N 1.489 121.372 119.800 0.138 0.000 2.369 85 Q HA -0.025 4.315 4.340 0.000 0.000 0.295 85 Q C 1.253 177.344 176.000 0.151 0.000 1.075 85 Q CA 0.230 56.100 55.803 0.111 0.000 0.941 85 Q CB 0.714 29.498 28.738 0.076 0.000 1.260 85 Q HN 0.764 nan 8.270 nan 0.000 0.417 86 S N 0.996 116.760 115.700 0.107 0.000 2.383 86 S HA -0.184 4.286 4.470 0.000 0.000 0.229 86 S C 1.890 176.546 174.600 0.093 0.000 1.030 86 S CA 1.664 59.922 58.200 0.096 0.000 1.002 86 S CB -0.117 63.123 63.200 0.067 0.000 0.829 86 S HN 0.797 nan 8.310 nan 0.000 0.467 87 S N 1.682 117.430 115.700 0.080 0.000 2.453 87 S HA 0.123 4.593 4.470 0.000 0.000 0.231 87 S C 1.924 176.580 174.600 0.093 0.000 1.005 87 S CA 0.717 58.959 58.200 0.070 0.000 0.949 87 S CB -0.388 62.843 63.200 0.052 0.000 0.774 87 S HN 0.502 nan 8.310 nan 0.000 0.510 88 A N 1.791 124.691 122.820 0.133 0.000 1.873 88 A HA 0.091 4.411 4.320 0.000 0.000 0.215 88 A C 2.377 180.082 177.584 0.202 0.000 1.186 88 A CA 1.561 53.708 52.037 0.183 0.000 0.616 88 A CB -1.085 18.071 19.000 0.259 0.000 0.823 88 A HN 0.428 nan 8.150 nan 0.000 0.442 89 V N 0.215 120.244 119.914 0.192 0.000 2.343 89 V HA -0.276 3.844 4.120 0.000 0.000 0.247 89 V C 2.673 178.865 176.094 0.164 0.000 1.051 89 V CA 1.915 64.311 62.300 0.159 0.000 1.036 89 V CB -0.714 31.171 31.823 0.103 0.000 0.654 89 V HN 0.494 nan 8.190 nan 0.000 0.451 90 M N -0.037 119.620 119.600 0.095 0.000 2.159 90 M HA -0.116 4.364 4.480 0.000 0.000 0.263 90 M C 2.453 178.763 176.300 0.017 0.000 1.063 90 M CA 2.145 57.464 55.300 0.031 0.000 1.110 90 M CB -1.472 31.142 32.600 0.024 0.000 1.374 90 M HN 0.412 nan 8.290 nan 0.000 0.411 91 A N 0.654 123.507 122.820 0.056 0.000 1.883 91 A HA -0.145 4.175 4.320 0.000 0.000 0.217 91 A C 2.331 179.952 177.584 0.062 0.000 1.186 91 A CA 1.436 53.505 52.037 0.052 0.000 0.624 91 A CB -0.998 18.043 19.000 0.068 0.000 0.822 91 A HN 0.463 nan 8.150 nan 0.000 0.444 92 L N -1.083 120.215 121.223 0.126 0.000 2.046 92 L HA -0.261 4.079 4.340 0.000 0.000 0.208 92 L C 2.926 179.874 176.870 0.129 0.000 1.077 92 L CA 1.891 56.850 54.840 0.199 0.000 0.747 92 L CB -0.484 41.760 42.059 0.308 0.000 0.896 92 L HN 0.563 nan 8.230 nan 0.000 0.432 93 Q N -0.283 119.436 119.800 -0.135 0.000 2.020 93 Q HA -0.214 4.126 4.340 0.000 0.000 0.202 93 Q C 2.197 178.006 176.000 -0.319 0.000 0.982 93 Q CA 1.407 56.789 55.803 -0.701 0.000 0.838 93 Q CB 0.115 28.287 28.738 -0.943 0.000 0.899 93 Q HN 0.395 nan 8.270 nan 0.000 0.423 94 E N 0.063 120.169 120.200 -0.157 0.000 2.097 94 E HA -0.222 4.128 4.350 0.000 0.000 0.196 94 E C 1.804 178.387 176.600 -0.029 0.000 1.000 94 E CA 1.262 57.616 56.400 -0.076 0.000 0.804 94 E CB -0.223 29.456 29.700 -0.035 0.000 0.740 94 E HN 0.448 nan 8.360 nan 0.000 0.454 95 A N 0.791 123.609 122.820 -0.002 0.000 1.929 95 A HA -0.081 4.239 4.320 0.000 0.000 0.216 95 A C 2.473 180.103 177.584 0.076 0.000 1.176 95 A CA 1.447 53.508 52.037 0.040 0.000 0.628 95 A CB -0.252 18.775 19.000 0.044 0.000 0.816 95 A HN 0.135 nan 8.150 nan 0.000 0.444 96 S N -0.380 115.357 115.700 0.061 0.000 2.371 96 S HA -0.099 4.371 4.470 0.000 0.000 0.224 96 S C 1.870 176.549 174.600 0.131 0.000 1.029 96 S CA 1.257 59.535 58.200 0.132 0.000 0.978 96 S CB -0.216 63.097 63.200 0.188 0.000 0.833 96 S HN 0.678 nan 8.310 nan 0.000 0.466 97 E N 1.334 121.544 120.200 0.017 0.000 2.072 97 E HA -0.036 4.314 4.350 0.000 0.000 0.190 97 E C 2.374 179.002 176.600 0.047 0.000 0.982 97 E CA 0.898 57.307 56.400 0.016 0.000 0.803 97 E CB -0.233 29.433 29.700 -0.058 0.000 0.755 97 E HN 0.470 nan 8.360 nan 0.000 0.453 98 A N 1.135 123.983 122.820 0.047 0.000 1.902 98 A HA -0.230 4.090 4.320 0.000 0.000 0.217 98 A C 2.058 179.686 177.584 0.072 0.000 1.181 98 A CA 1.469 53.537 52.037 0.053 0.000 0.623 98 A CB -0.829 18.201 19.000 0.049 0.000 0.818 98 A HN 0.418 nan 8.150 nan 0.000 0.443 99 Y N 0.575 120.872 120.300 -0.006 0.000 2.128 99 Y HA -0.195 4.355 4.550 -0.000 0.000 0.284 99 Y C 1.913 177.789 175.900 -0.040 0.000 1.154 99 Y CA 1.975 60.065 58.100 -0.017 0.000 1.149 99 Y CB -0.317 38.135 38.460 -0.012 0.000 0.976 99 Y HN 0.220 nan 8.280 nan 0.000 0.505 100 L N -1.240 119.904 121.223 -0.132 0.000 2.056 100 L HA -0.196 4.144 4.340 0.000 0.000 0.207 100 L C 2.405 179.189 176.870 -0.144 0.000 1.078 100 L CA 1.086 55.771 54.840 -0.258 0.000 0.749 100 L CB -0.795 41.257 42.059 -0.012 0.000 0.901 100 L HN 0.121 nan 8.230 nan 0.000 0.433 101 V N 0.356 120.290 119.914 0.033 0.000 2.295 101 V HA -0.230 3.890 4.120 0.000 0.000 0.246 101 V C 2.657 178.769 176.094 0.031 0.000 1.049 101 V CA 2.083 64.452 62.300 0.114 0.000 1.024 101 V CB -1.285 30.580 31.823 0.070 0.000 0.648 101 V HN 0.579 nan 8.190 nan 0.000 0.447 102 G N -0.259 108.505 108.800 -0.059 0.000 2.440 102 G HA2 -0.283 3.677 3.960 0.000 0.000 0.218 102 G HA3 -0.283 3.677 3.960 0.000 0.000 0.218 102 G C 1.588 176.393 174.900 -0.157 0.000 1.154 102 G CA 1.309 46.356 45.100 -0.088 0.000 0.767 102 G HN 0.456 nan 8.290 nan 0.000 0.552 103 L N -0.712 120.313 121.223 -0.331 0.000 2.072 103 L HA 0.245 4.585 4.340 0.000 0.000 0.205 103 L C 2.462 179.169 176.870 -0.272 0.000 1.079 103 L CA 1.304 55.898 54.840 -0.410 0.000 0.752 103 L CB -0.554 41.072 42.059 -0.722 0.000 0.906 103 L HN 0.143 nan 8.230 nan 0.000 0.436 104 F N 0.717 120.583 119.950 -0.140 0.000 2.161 104 F HA -0.189 4.338 4.527 0.000 0.000 0.300 104 F C 2.381 178.142 175.800 -0.064 0.000 1.089 104 F CA 1.571 59.519 58.000 -0.086 0.000 1.282 104 F CB -0.728 38.228 39.000 -0.073 0.000 1.010 104 F HN 0.244 nan 8.300 nan 0.000 0.485 105 E N 0.024 120.292 120.200 0.112 0.000 2.023 105 E HA -0.228 4.122 4.350 0.000 0.000 0.196 105 E C 1.869 178.486 176.600 0.027 0.000 1.003 105 E CA 1.578 58.010 56.400 0.053 0.000 0.809 105 E CB -0.306 29.409 29.700 0.024 0.000 0.755 105 E HN 0.305 nan 8.360 nan 0.000 0.449 106 D N 0.093 120.488 120.400 -0.008 0.000 2.149 106 D HA -0.131 4.509 4.640 0.000 0.000 0.198 106 D C 2.006 178.302 176.300 -0.006 0.000 0.990 106 D CA 1.356 55.343 54.000 -0.022 0.000 0.839 106 D CB -0.561 40.207 40.800 -0.053 0.000 0.948 106 D HN 0.116 nan 8.370 nan 0.000 0.460 107 T N 0.532 115.091 114.554 0.008 0.000 2.708 107 T HA -0.152 4.198 4.350 0.000 0.000 0.266 107 T C 1.715 176.452 174.700 0.061 0.000 1.037 107 T CA 1.004 63.126 62.100 0.036 0.000 1.146 107 T CB -0.323 68.593 68.868 0.080 0.000 0.865 107 T HN 0.263 nan 8.240 nan 0.000 0.435 108 N N 0.645 119.390 118.700 0.076 0.000 2.069 108 N HA -0.081 4.660 4.740 0.000 0.000 0.191 108 N C 1.897 177.432 175.510 0.043 0.000 1.031 108 N CA 1.022 54.106 53.050 0.056 0.000 0.852 108 N CB -0.166 38.350 38.487 0.047 0.000 1.018 108 N HN 0.326 nan 8.380 nan 0.000 0.423 109 L N 0.426 121.669 121.223 0.033 0.000 2.083 109 L HA -0.214 4.126 4.340 0.000 0.000 0.209 109 L C 2.642 179.539 176.870 0.046 0.000 1.083 109 L CA 0.844 55.702 54.840 0.031 0.000 0.752 109 L CB -0.458 41.605 42.059 0.008 0.000 0.899 109 L HN 0.393 nan 8.230 nan 0.000 0.433 110 C N -0.392 118.927 119.300 0.032 0.000 2.440 110 C HA -0.077 4.383 4.460 0.000 0.000 0.278 110 C C 3.137 178.179 174.990 0.087 0.000 1.295 110 C CA 0.624 59.669 59.018 0.045 0.000 1.738 110 C CB -0.941 26.808 27.740 0.015 0.000 1.987 110 C HN 0.612 nan 8.230 nan 0.000 0.492 111 A N 0.635 123.494 122.820 0.065 0.000 1.873 111 A HA -0.102 4.218 4.320 0.000 0.000 0.215 111 A C 1.996 179.615 177.584 0.058 0.000 1.186 111 A CA 1.527 53.598 52.037 0.056 0.000 0.616 111 A CB -0.603 18.422 19.000 0.043 0.000 0.823 111 A HN 0.558 nan 8.150 nan 0.000 0.442 112 I N -1.261 119.345 120.570 0.060 0.000 2.208 112 I HA -0.315 3.855 4.170 0.000 0.000 0.245 112 I C 2.490 178.649 176.117 0.071 0.000 1.097 112 I CA 1.909 63.240 61.300 0.052 0.000 1.363 112 I CB -0.508 37.520 38.000 0.046 0.000 1.051 112 I HN 0.542 nan 8.210 nan 0.000 0.413 113 H N 1.181 120.252 119.070 0.002 0.000 2.321 113 H HA -0.180 4.376 4.556 0.000 0.000 0.295 113 H C 1.955 177.284 175.328 0.001 0.000 1.102 113 H CA 1.851 57.900 56.048 0.002 0.000 1.266 113 H CB -0.056 29.707 29.762 0.002 0.000 1.363 113 H HN 0.340 nan 8.280 nan 0.000 0.492 114 A N 0.075 122.919 122.820 0.040 0.000 2.261 114 A HA 0.064 4.384 4.320 0.000 0.000 0.208 114 A C 0.494 178.061 177.584 -0.030 0.000 1.223 114 A CA 0.486 52.513 52.037 -0.015 0.000 0.833 114 A CB -0.194 18.826 19.000 0.033 0.000 0.830 114 A HN 0.455 nan 8.150 nan 0.000 0.483 115 K N -0.895 119.484 120.400 -0.035 0.000 3.129 115 K HA -0.160 4.160 4.320 0.000 0.000 0.273 115 K C -0.365 176.227 176.600 -0.013 0.000 1.123 115 K CA 1.031 57.301 56.287 -0.029 0.000 0.800 115 K CB -1.659 30.817 32.500 -0.041 0.000 1.238 115 K HN 0.769 nan 8.250 nan 0.000 0.492 116 R N -0.699 119.801 120.500 -0.001 0.000 2.778 116 R HA 0.470 4.810 4.340 0.000 0.000 0.277 116 R C 1.271 177.572 176.300 0.002 0.000 0.977 116 R CA -0.706 55.394 56.100 0.001 0.000 0.950 116 R CB 1.564 31.869 30.300 0.009 0.000 1.165 116 R HN -0.118 nan 8.270 nan 0.000 0.474 117 V N 0.626 120.538 119.914 -0.004 0.000 3.471 117 V HA 0.008 4.128 4.120 0.000 0.000 0.258 117 V C 0.234 176.326 176.094 -0.004 0.000 1.192 117 V CA 1.163 63.458 62.300 -0.008 0.000 1.116 117 V CB 0.886 32.698 31.823 -0.019 0.000 0.792 117 V HN 0.753 nan 8.190 nan 0.000 0.459 118 T N 3.412 117.966 114.554 0.000 0.000 2.743 118 T HA 0.484 4.834 4.350 0.000 0.000 0.293 118 T C -0.021 174.689 174.700 0.017 0.000 0.945 118 T CA -0.057 62.045 62.100 0.003 0.000 1.030 118 T CB 0.776 69.646 68.868 0.003 0.000 0.912 118 T HN 0.353 nan 8.240 nan 0.000 0.483 119 I N 1.554 122.138 120.570 0.023 0.000 2.575 119 I HA 0.600 4.770 4.170 0.000 0.000 0.285 119 I C -0.190 175.958 176.117 0.052 0.000 1.085 119 I CA -0.424 60.906 61.300 0.049 0.000 1.403 119 I CB 0.492 38.543 38.000 0.085 0.000 1.409 119 I HN 0.475 nan 8.210 nan 0.000 0.557 120 M N 5.032 124.665 119.600 0.054 0.000 2.658 120 M HA 0.426 4.906 4.480 0.000 0.000 0.295 120 M C -1.912 174.416 176.300 0.047 0.000 1.248 120 M CA -1.536 53.791 55.300 0.046 0.000 0.843 120 M CB 2.162 34.781 32.600 0.032 0.000 1.749 120 M HN 0.289 nan 8.290 nan 0.000 0.464 121 P HA -0.213 nan 4.420 nan 0.000 0.216 121 P C 0.730 178.043 177.300 0.020 0.000 1.150 121 P CA 1.562 64.680 63.100 0.030 0.000 0.843 121 P CB -0.223 31.492 31.700 0.025 0.000 0.787 122 K N -0.653 119.759 120.400 0.021 0.000 2.211 122 K HA -0.165 4.155 4.320 0.000 0.000 0.204 122 K C 1.257 177.868 176.600 0.018 0.000 1.047 122 K CA 1.636 57.934 56.287 0.018 0.000 0.935 122 K CB -0.773 31.739 32.500 0.020 0.000 0.728 122 K HN 0.069 nan 8.250 nan 0.000 0.452 123 D N 1.628 122.042 120.400 0.025 0.000 2.117 123 D HA -0.074 4.566 4.640 0.000 0.000 0.198 123 D C 2.125 178.428 176.300 0.005 0.000 0.982 123 D CA 1.119 55.133 54.000 0.024 0.000 0.828 123 D CB -0.154 40.671 40.800 0.041 0.000 0.967 123 D HN 0.290 nan 8.370 nan 0.000 0.464 124 I N 0.962 121.532 120.570 -0.000 0.000 2.163 124 I HA -0.308 3.862 4.170 0.000 0.000 0.243 124 I C 2.409 178.505 176.117 -0.035 0.000 1.085 124 I CA 1.270 62.547 61.300 -0.039 0.000 1.347 124 I CB -0.342 37.626 38.000 -0.053 0.000 1.044 124 I HN -0.015 nan 8.210 nan 0.000 0.408 125 Q N 0.232 120.023 119.800 -0.015 0.000 2.079 125 Q HA -0.213 4.127 4.340 0.000 0.000 0.200 125 Q C 2.248 178.242 176.000 -0.010 0.000 0.974 125 Q CA 1.269 57.066 55.803 -0.009 0.000 0.840 125 Q CB -0.231 28.507 28.738 -0.000 0.000 0.898 125 Q HN 0.356 nan 8.270 nan 0.000 0.430 126 L N 0.848 122.066 121.223 -0.008 0.000 1.989 126 L HA -0.172 4.168 4.340 0.000 0.000 0.211 126 L C 2.192 179.047 176.870 -0.025 0.000 1.071 126 L CA 2.201 57.034 54.840 -0.013 0.000 0.749 126 L CB -0.974 41.080 42.059 -0.009 0.000 0.890 126 L HN 0.164 nan 8.230 nan 0.000 0.431 127 A N -0.476 122.326 122.820 -0.031 0.000 1.892 127 A HA -0.273 4.047 4.320 0.000 0.000 0.218 127 A C 2.455 180.016 177.584 -0.038 0.000 1.188 127 A CA 2.151 54.162 52.037 -0.043 0.000 0.631 127 A CB -0.637 18.328 19.000 -0.060 0.000 0.822 127 A HN 0.515 nan 8.150 nan 0.000 0.447 128 R N -1.361 119.119 120.500 -0.033 0.000 2.096 128 R HA -0.049 4.291 4.340 0.000 0.000 0.235 128 R C 2.558 178.856 176.300 -0.003 0.000 1.127 128 R CA 1.190 57.282 56.100 -0.013 0.000 0.968 128 R CB -0.252 30.045 30.300 -0.004 0.000 0.861 128 R HN 0.448 nan 8.270 nan 0.000 0.440 129 R N 0.802 121.297 120.500 -0.008 0.000 2.066 129 R HA -0.075 4.265 4.340 0.000 0.000 0.232 129 R C 2.170 178.465 176.300 -0.008 0.000 1.131 129 R CA 1.440 57.537 56.100 -0.005 0.000 0.955 129 R CB -0.244 30.052 30.300 -0.006 0.000 0.851 129 R HN 0.204 nan 8.270 nan 0.000 0.432 130 I N 0.135 120.696 120.570 -0.016 0.000 2.361 130 I HA -0.240 3.930 4.170 0.000 0.000 0.251 130 I C 2.300 178.409 176.117 -0.013 0.000 1.133 130 I CA 1.183 62.472 61.300 -0.019 0.000 1.413 130 I CB -0.205 37.776 38.000 -0.032 0.000 1.073 130 I HN 0.106 nan 8.210 nan 0.000 0.424 131 R N 0.706 121.200 120.500 -0.010 0.000 2.237 131 R HA -0.019 4.321 4.340 0.000 0.000 0.219 131 R C 1.532 177.839 176.300 0.010 0.000 1.080 131 R CA 0.870 56.971 56.100 0.001 0.000 0.995 131 R CB -0.161 30.144 30.300 0.008 0.000 0.875 131 R HN 0.536 nan 8.270 nan 0.000 0.462 132 G N 0.537 109.342 108.800 0.008 0.000 2.141 132 G HA2 -0.283 3.677 3.960 0.000 0.000 0.242 132 G HA3 -0.283 3.677 3.960 0.000 0.000 0.242 132 G C 0.458 175.367 174.900 0.015 0.000 0.982 132 G CA 0.364 45.470 45.100 0.009 0.000 0.662 132 G HN 0.448 nan 8.290 nan 0.000 0.527 133 E N -0.451 119.764 120.200 0.025 0.000 2.371 133 E HA 0.063 4.413 4.350 0.000 0.000 0.194 133 E C 2.412 179.025 176.600 0.021 0.000 1.012 133 E CA 0.977 57.397 56.400 0.033 0.000 0.860 133 E CB 0.047 29.788 29.700 0.068 0.000 0.811 133 E HN 0.762 nan 8.360 nan 0.000 0.502 134 R N -0.231 120.277 120.500 0.015 0.000 2.650 134 R HA 0.382 4.722 4.340 0.000 0.000 0.212 134 R C 0.639 176.942 176.300 0.006 0.000 0.904 134 R CA 0.548 56.654 56.100 0.010 0.000 1.021 134 R CB 0.111 30.417 30.300 0.010 0.000 1.519 134 R HN -0.018 nan 8.270 nan 0.000 0.639 135 A N 0.000 122.823 122.820 0.004 0.000 2.254 135 A HA 0.000 4.320 4.320 0.000 0.000 0.244 135 A CA 0.000 52.038 52.037 0.002 0.000 0.836 135 A CB 0.000 19.001 19.000 0.002 0.000 0.831 135 A HN 0.000 nan 8.150 nan 0.000 0.486