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 3l1g_1_A DATA FIRST_RESID 68 DATA SEQUENCE MRLEKDRFSV NLDVKHFSPE ELKVKVLGDV IEVHGKHEER QDEHGFISRE DATA SEQUENCE FHRKYRIPAD VDPLTITSSL SSDGVLTVNG PRKQVSGPER TIPIT 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 68 M HA 0.000 nan 4.480 nan 0.000 0.227 68 M C 0.000 176.303 176.300 0.005 0.000 1.140 68 M CA 0.000 55.274 55.300 -0.044 0.000 0.988 68 M CB 0.000 32.507 32.600 -0.154 0.000 1.302 69 R N -0.181 120.339 120.500 0.033 0.000 2.728 69 R HA 0.836 5.175 4.340 -0.002 0.000 0.259 69 R C -2.514 173.842 176.300 0.094 0.000 1.057 69 R CA -0.292 55.837 56.100 0.048 0.000 0.908 69 R CB 0.523 30.838 30.300 0.026 0.000 1.259 69 R HN 0.660 nan 8.270 nan 0.000 0.472 70 L N 1.740 123.007 121.223 0.072 0.000 2.376 70 L HA 0.680 5.019 4.340 -0.002 0.000 0.258 70 L C -0.516 176.394 176.870 0.066 0.000 1.013 70 L CA -0.936 53.958 54.840 0.090 0.000 0.822 70 L CB 2.722 44.811 42.059 0.049 0.000 1.388 70 L HN 0.755 nan 8.230 nan 0.000 0.413 71 E N 0.270 120.516 120.200 0.077 0.000 2.433 71 E HA 0.239 4.588 4.350 -0.002 0.000 0.273 71 E C -0.481 176.145 176.600 0.044 0.000 0.950 71 E CA -0.801 55.628 56.400 0.049 0.000 0.796 71 E CB 2.097 31.821 29.700 0.041 0.000 1.330 71 E HN 0.483 nan 8.360 nan 0.000 0.455 72 K N 0.628 121.046 120.400 0.029 0.000 2.442 72 K HA -0.136 4.183 4.320 -0.002 0.000 0.198 72 K C 0.345 176.961 176.600 0.028 0.000 1.042 72 K CA 1.610 57.912 56.287 0.024 0.000 0.958 72 K CB 0.377 32.887 32.500 0.016 0.000 0.766 72 K HN 0.417 nan 8.250 nan 0.000 0.474 73 D N 0.142 120.562 120.400 0.034 0.000 2.348 73 D HA 0.106 4.745 4.640 -0.002 0.000 0.283 73 D C 0.008 176.339 176.300 0.052 0.000 1.096 73 D CA 0.143 54.164 54.000 0.035 0.000 0.863 73 D CB 0.999 41.812 40.800 0.021 0.000 1.465 73 D HN 0.149 nan 8.370 nan 0.000 0.515 74 R N -0.618 119.920 120.500 0.062 0.000 2.885 74 R HA 0.592 4.930 4.340 -0.002 0.000 0.260 74 R C -0.841 175.553 176.300 0.157 0.000 1.107 74 R CA -0.889 55.256 56.100 0.076 0.000 0.978 74 R CB 1.219 31.515 30.300 -0.006 0.000 1.227 74 R HN -0.040 nan 8.270 nan 0.000 0.473 75 F N -1.603 118.334 119.950 -0.021 0.000 2.664 75 F HA 0.828 5.352 4.527 -0.006 0.000 0.317 75 F C -1.093 174.682 175.800 -0.041 0.000 1.108 75 F CA -0.933 57.049 58.000 -0.029 0.000 0.957 75 F CB 2.399 41.382 39.000 -0.028 0.000 1.365 75 F HN 0.436 nan 8.300 nan 0.000 0.475 76 S N 1.769 117.436 115.700 -0.055 0.000 2.592 76 S HA 0.615 5.084 4.470 -0.002 0.000 0.275 76 S C -2.268 172.310 174.600 -0.037 0.000 1.169 76 S CA -0.538 57.538 58.200 -0.205 0.000 0.958 76 S CB 1.247 64.359 63.200 -0.146 0.000 1.095 76 S HN 0.856 nan 8.310 nan 0.000 0.471 77 V N 5.131 124.991 119.914 -0.089 0.000 2.394 77 V HA 0.503 4.622 4.120 -0.002 0.000 0.282 77 V C -0.156 175.853 176.094 -0.141 0.000 1.031 77 V CA -0.543 61.670 62.300 -0.145 0.000 0.881 77 V CB 1.228 32.894 31.823 -0.262 0.000 0.982 77 V HN 0.936 nan 8.190 nan 0.000 0.451 78 N N 4.502 123.129 118.700 -0.121 0.000 2.342 78 N HA 0.728 5.467 4.740 -0.002 0.000 0.293 78 N C -1.591 173.880 175.510 -0.065 0.000 1.026 78 N CA -0.607 52.394 53.050 -0.081 0.000 0.857 78 N CB 1.849 40.301 38.487 -0.057 0.000 1.256 78 N HN 0.398 nan 8.380 nan 0.000 0.484 79 L N 1.676 122.870 121.223 -0.048 0.000 2.381 79 L HA 0.338 4.677 4.340 -0.002 0.000 0.274 79 L C -0.543 176.311 176.870 -0.026 0.000 0.988 79 L CA -0.688 54.132 54.840 -0.033 0.000 0.824 79 L CB 1.577 43.624 42.059 -0.020 0.000 1.263 79 L HN 0.450 nan 8.230 nan 0.000 0.410 80 D N 2.122 122.509 120.400 -0.021 0.000 2.343 80 D HA 0.397 5.036 4.640 -0.002 0.000 0.255 80 D C -0.016 176.292 176.300 0.013 0.000 1.187 80 D CA 0.210 54.208 54.000 -0.004 0.000 0.875 80 D CB 1.171 41.971 40.800 0.000 0.000 1.136 80 D HN 0.318 nan 8.370 nan 0.000 0.469 81 V N 1.408 121.349 119.914 0.046 0.000 2.793 81 V HA 0.233 4.352 4.120 -0.002 0.000 0.361 81 V C 0.321 176.563 176.094 0.247 0.000 1.298 81 V CA -1.009 61.373 62.300 0.137 0.000 1.343 81 V CB -0.623 31.178 31.823 -0.037 0.000 1.410 81 V HN 0.468 nan 8.190 nan 0.000 0.656 82 K N -0.189 120.293 120.400 0.137 0.000 2.402 82 K HA 0.196 4.515 4.320 -0.002 0.000 0.265 82 K C 0.562 177.228 176.600 0.109 0.000 0.978 82 K CA 0.821 57.123 56.287 0.025 0.000 0.913 82 K CB -0.346 32.085 32.500 -0.115 0.000 0.954 82 K HN 0.588 nan 8.250 nan 0.000 0.511 83 H N -1.992 117.128 119.070 0.085 0.000 2.884 83 H HA -0.205 4.347 4.556 -0.007 0.000 0.289 83 H C -0.947 174.410 175.328 0.048 0.000 1.142 83 H CA 0.997 57.056 56.048 0.018 0.000 1.158 83 H CB -1.582 28.121 29.762 -0.097 0.000 1.325 83 H HN 0.424 nan 8.280 nan 0.000 0.366 84 F N 0.593 120.642 119.950 0.165 0.000 2.507 84 F HA 0.557 5.078 4.527 -0.009 0.000 0.327 84 F C 0.283 176.173 175.800 0.150 0.000 1.068 84 F CA -0.198 57.951 58.000 0.249 0.000 0.965 84 F CB 1.587 40.696 39.000 0.182 0.000 1.192 84 F HN 0.059 nan 8.300 nan 0.000 0.476 85 S N 3.132 119.091 115.700 0.431 0.000 2.538 85 S HA 0.489 4.958 4.470 -0.002 0.000 0.288 85 S C -2.519 172.192 174.600 0.185 0.000 1.108 85 S CA -1.521 56.811 58.200 0.219 0.000 0.971 85 S CB 2.287 65.558 63.200 0.118 0.000 1.041 85 S HN 0.275 nan 8.310 nan 0.000 0.483 86 P HA -0.269 nan 4.420 nan 0.000 0.219 86 P C 1.569 178.894 177.300 0.043 0.000 1.158 86 P CA 1.919 65.054 63.100 0.057 0.000 0.895 86 P CB -0.046 31.676 31.700 0.037 0.000 0.792 87 E N 0.367 120.589 120.200 0.037 0.000 2.219 87 E HA -0.239 4.110 4.350 -0.002 0.000 0.198 87 E C 1.327 177.939 176.600 0.020 0.000 0.998 87 E CA 1.451 57.863 56.400 0.020 0.000 0.818 87 E CB -1.082 28.622 29.700 0.007 0.000 0.741 87 E HN 0.480 nan 8.360 nan 0.000 0.477 88 E N 0.656 120.886 120.200 0.049 0.000 2.442 88 E HA 0.132 4.481 4.350 -0.002 0.000 0.195 88 E C 0.531 177.128 176.600 -0.006 0.000 1.030 88 E CA 0.037 56.477 56.400 0.066 0.000 0.869 88 E CB -0.026 29.770 29.700 0.159 0.000 0.857 88 E HN 0.307 nan 8.360 nan 0.000 0.505 89 L N -0.909 120.283 121.223 -0.052 0.000 2.319 89 L HA 0.581 4.920 4.340 -0.002 0.000 0.267 89 L C -0.507 176.313 176.870 -0.082 0.000 1.011 89 L CA -1.240 53.488 54.840 -0.187 0.000 0.818 89 L CB 1.424 43.355 42.059 -0.214 0.000 1.316 89 L HN -0.327 nan 8.230 nan 0.000 0.432 90 K N 1.523 121.884 120.400 -0.064 0.000 2.604 90 K HA 0.593 4.912 4.320 -0.002 0.000 0.247 90 K C -1.266 175.370 176.600 0.060 0.000 0.956 90 K CA -0.558 55.754 56.287 0.041 0.000 0.896 90 K CB 2.400 34.977 32.500 0.127 0.000 1.131 90 K HN 0.368 nan 8.250 nan 0.000 0.440 91 V N 2.374 122.317 119.914 0.048 0.000 2.837 91 V HA 0.522 4.641 4.120 -0.002 0.000 0.310 91 V C -0.104 176.032 176.094 0.071 0.000 1.059 91 V CA -0.620 61.720 62.300 0.066 0.000 1.004 91 V CB 1.597 33.447 31.823 0.046 0.000 1.045 91 V HN 0.703 nan 8.190 nan 0.000 0.465 92 K N 0.955 121.405 120.400 0.084 0.000 2.622 92 K HA 0.577 4.896 4.320 -0.002 0.000 0.273 92 K C -2.320 174.328 176.600 0.081 0.000 0.957 92 K CA -0.520 55.814 56.287 0.078 0.000 0.861 92 K CB 2.330 34.883 32.500 0.090 0.000 1.405 92 K HN 0.379 nan 8.250 nan 0.000 0.406 93 V N 4.164 124.117 119.914 0.065 0.000 2.409 93 V HA 0.368 4.487 4.120 -0.002 0.000 0.290 93 V C -0.891 175.233 176.094 0.049 0.000 1.017 93 V CA -0.702 61.635 62.300 0.061 0.000 0.841 93 V CB 1.329 33.188 31.823 0.059 0.000 1.003 93 V HN 0.533 nan 8.190 nan 0.000 0.426 94 L N 5.663 126.914 121.223 0.047 0.000 2.959 94 L HA 0.673 5.012 4.340 -0.002 0.000 0.236 94 L C 1.194 178.079 176.870 0.026 0.000 1.296 94 L CA 1.123 55.985 54.840 0.036 0.000 1.047 94 L CB 0.046 42.129 42.059 0.040 0.000 1.395 94 L HN 0.914 nan 8.230 nan 0.000 0.492 95 G N 0.181 108.996 108.800 0.025 0.000 2.950 95 G HA2 -0.431 3.528 3.960 -0.002 0.000 0.299 95 G HA3 -0.431 3.528 3.960 -0.002 0.000 0.299 95 G C 1.040 175.947 174.900 0.013 0.000 1.310 95 G CA 0.455 45.565 45.100 0.017 0.000 0.994 95 G HN 0.387 nan 8.290 nan 0.000 0.575 96 D N 1.047 121.451 120.400 0.006 0.000 2.269 96 D HA 0.127 4.766 4.640 -0.002 0.000 0.208 96 D C 1.289 177.589 176.300 -0.000 0.000 0.963 96 D CA 1.367 55.365 54.000 -0.004 0.000 0.864 96 D CB -0.006 40.790 40.800 -0.008 0.000 0.936 96 D HN 0.356 nan 8.370 nan 0.000 0.505 97 V N 1.306 121.229 119.914 0.015 0.000 2.975 97 V HA 0.305 4.424 4.120 -0.002 0.000 0.318 97 V C 0.129 176.257 176.094 0.057 0.000 1.077 97 V CA -0.891 61.426 62.300 0.027 0.000 1.000 97 V CB 2.393 34.225 31.823 0.014 0.000 1.066 97 V HN -0.070 nan 8.190 nan 0.000 0.452 98 I N 2.018 122.644 120.570 0.093 0.000 2.405 98 I HA 0.420 4.589 4.170 -0.002 0.000 0.280 98 I C 0.360 176.561 176.117 0.140 0.000 1.027 98 I CA -0.588 60.790 61.300 0.131 0.000 1.161 98 I CB 0.705 38.812 38.000 0.178 0.000 1.300 98 I HN 0.703 nan 8.210 nan 0.000 0.463 99 E N 4.067 124.333 120.200 0.110 0.000 2.392 99 E HA 0.550 4.899 4.350 -0.002 0.000 0.259 99 E C -0.873 175.828 176.600 0.169 0.000 1.108 99 E CA -0.321 56.147 56.400 0.114 0.000 0.916 99 E CB 2.079 31.897 29.700 0.196 0.000 0.989 99 E HN 0.270 nan 8.360 nan 0.000 0.432 100 V N 2.250 122.288 119.914 0.205 0.000 2.719 100 V HA 0.074 4.193 4.120 -0.002 0.000 0.289 100 V C -1.310 174.953 176.094 0.282 0.000 1.167 100 V CA -0.711 61.727 62.300 0.231 0.000 0.929 100 V CB 1.468 33.464 31.823 0.287 0.000 1.050 100 V HN 0.690 nan 8.190 nan 0.000 0.448 101 H N 2.956 122.025 119.070 -0.002 0.000 2.495 101 H HA 0.873 5.429 4.556 -0.000 0.000 0.348 101 H C -0.088 174.867 175.328 -0.621 0.000 1.113 101 H CA 0.285 56.161 56.048 -0.287 0.000 1.195 101 H CB 2.214 31.861 29.762 -0.191 0.000 1.521 101 H HN 0.809 nan 8.280 nan 0.000 0.509 102 G N 2.463 110.214 108.800 -1.750 0.000 2.533 102 G HA2 0.533 4.492 3.960 -0.002 0.000 0.304 102 G HA3 0.533 4.492 3.960 -0.002 0.000 0.304 102 G C -1.607 172.873 174.900 -0.700 0.000 1.263 102 G CA -1.173 43.117 45.100 -1.349 0.000 0.964 102 G HN 0.771 nan 8.290 nan 0.000 0.479 103 K N 0.223 120.652 120.400 0.048 0.000 2.535 103 K HA 0.244 4.563 4.320 -0.002 0.000 0.310 103 K C -2.219 174.532 176.600 0.251 0.000 1.178 103 K CA -0.643 55.783 56.287 0.233 0.000 1.052 103 K CB 0.700 33.265 32.500 0.109 0.000 1.364 103 K HN 0.801 nan 8.250 nan 0.000 0.475 104 H N 1.770 120.852 119.070 0.019 0.000 2.600 104 H HA 0.294 4.850 4.556 0.000 0.000 0.357 104 H C -1.207 174.028 175.328 -0.156 0.000 1.106 104 H CA -0.576 55.277 56.048 -0.325 0.000 1.193 104 H CB 1.889 31.056 29.762 -0.990 0.000 1.594 104 H HN 0.592 nan 8.280 nan 0.000 0.526 105 E N 4.535 124.820 120.200 0.141 0.000 3.896 105 E HA 0.009 4.358 4.350 -0.002 0.000 0.217 105 E C 0.234 176.918 176.600 0.140 0.000 1.150 105 E CA -0.063 56.397 56.400 0.101 0.000 1.338 105 E CB 0.473 30.188 29.700 0.024 0.000 1.242 105 E HN 0.821 nan 8.360 nan 0.000 0.435 106 E N 1.224 121.552 120.200 0.213 0.000 2.331 106 E HA -0.180 4.169 4.350 -0.002 0.000 0.199 106 E C 0.205 176.806 176.600 0.002 0.000 1.008 106 E CA 0.509 56.949 56.400 0.066 0.000 0.843 106 E CB 0.160 29.768 29.700 -0.155 0.000 0.761 106 E HN 0.239 nan 8.360 nan 0.000 0.507 107 R N -1.505 118.992 120.500 -0.004 0.000 4.015 107 R HA -0.217 4.122 4.340 -0.002 0.000 0.412 107 R C 0.217 176.498 176.300 -0.031 0.000 0.241 107 R CA 1.316 57.409 56.100 -0.012 0.000 1.314 107 R CB -1.160 29.139 30.300 -0.002 0.000 1.116 107 R HN 0.133 nan 8.270 nan 0.000 0.506 108 Q N 0.603 120.390 119.800 -0.022 0.000 2.576 108 Q HA -0.058 4.281 4.340 -0.002 0.000 0.218 108 Q C 0.715 176.702 176.000 -0.022 0.000 0.983 108 Q CA 1.582 57.370 55.803 -0.023 0.000 0.920 108 Q CB -0.179 28.553 28.738 -0.010 0.000 0.973 108 Q HN 0.440 nan 8.270 nan 0.000 0.528 109 D N 0.457 120.843 120.400 -0.025 0.000 2.190 109 D HA -0.186 4.453 4.640 -0.002 0.000 0.200 109 D C 1.233 177.522 176.300 -0.019 0.000 0.992 109 D CA 1.220 55.208 54.000 -0.020 0.000 0.854 109 D CB 0.071 40.856 40.800 -0.025 0.000 0.936 109 D HN 0.459 nan 8.370 nan 0.000 0.462 110 E N -0.879 119.290 120.200 -0.053 0.000 2.014 110 E HA 0.025 4.374 4.350 -0.002 0.000 0.190 110 E C -0.167 176.478 176.600 0.075 0.000 0.980 110 E CA 1.131 57.493 56.400 -0.063 0.000 0.807 110 E CB 0.001 29.566 29.700 -0.226 0.000 0.770 110 E HN 0.555 nan 8.360 nan 0.000 0.451 111 H N -3.854 115.191 119.070 -0.043 0.000 6.071 111 H HA 0.064 4.618 4.556 -0.004 0.000 0.856 111 H C -0.036 175.276 175.328 -0.028 0.000 1.971 111 H CA -0.391 55.639 56.048 -0.031 0.000 1.463 111 H CB -1.391 28.352 29.762 -0.031 0.000 4.588 111 H HN 0.443 nan 8.280 nan 0.000 0.675 112 G N 0.971 109.729 108.800 -0.070 0.000 2.325 112 G HA2 0.185 4.144 3.960 -0.002 0.000 0.274 112 G HA3 0.185 4.144 3.960 -0.002 0.000 0.274 112 G C 0.637 175.415 174.900 -0.204 0.000 0.921 112 G CA 0.362 45.391 45.100 -0.119 0.000 1.340 112 G HN 1.811 nan 8.290 nan 0.000 0.447 113 F N 1.619 121.495 119.950 -0.123 0.000 2.626 113 F HA 0.514 5.040 4.527 -0.002 0.000 0.354 113 F C 1.068 176.804 175.800 -0.106 0.000 1.168 113 F CA 0.391 58.323 58.000 -0.114 0.000 1.368 113 F CB 0.264 39.229 39.000 -0.059 0.000 1.092 113 F HN 0.656 nan 8.300 nan 0.000 0.612 114 I N 2.809 123.317 120.570 -0.104 0.000 2.468 114 I HA 0.308 4.477 4.170 -0.002 0.000 0.285 114 I C -0.064 176.035 176.117 -0.030 0.000 1.039 114 I CA -0.641 60.618 61.300 -0.068 0.000 1.074 114 I CB 1.752 39.697 38.000 -0.092 0.000 1.228 114 I HN 0.618 nan 8.210 nan 0.000 0.436 115 S N 6.542 122.250 115.700 0.014 0.000 2.497 115 S HA 0.289 4.758 4.470 -0.002 0.000 0.176 115 S C 0.008 174.669 174.600 0.103 0.000 1.445 115 S CA -0.668 57.562 58.200 0.051 0.000 1.092 115 S CB -0.132 63.095 63.200 0.045 0.000 1.216 115 S HN 0.637 nan 8.310 nan 0.000 0.486 116 R N 2.764 123.349 120.500 0.143 0.000 2.242 116 R HA 0.298 4.637 4.340 -0.002 0.000 0.334 116 R C -0.103 176.418 176.300 0.368 0.000 1.071 116 R CA -0.034 56.216 56.100 0.250 0.000 0.922 116 R CB 0.372 30.845 30.300 0.288 0.000 1.023 116 R HN 0.539 nan 8.270 nan 0.000 0.458 117 E N 5.043 125.447 120.200 0.340 0.000 2.369 117 E HA 0.377 4.726 4.350 -0.002 0.000 0.270 117 E C -1.305 175.554 176.600 0.431 0.000 0.909 117 E CA -0.621 55.965 56.400 0.310 0.000 0.775 117 E CB 1.290 31.118 29.700 0.213 0.000 1.270 117 E HN 0.467 nan 8.360 nan 0.000 0.445 118 F N -0.119 119.966 119.950 0.225 0.000 4.003 118 F HA 0.528 5.071 4.527 0.027 0.000 0.330 118 F C -1.445 174.560 175.800 0.342 0.000 1.046 118 F CA -0.807 57.321 58.000 0.213 0.000 0.829 118 F CB 0.916 39.998 39.000 0.137 0.000 1.752 118 F HN 0.487 nan 8.300 nan 0.000 0.500 119 H N 0.681 120.022 119.070 0.453 0.000 5.098 119 H HA 0.428 4.983 4.556 -0.002 0.000 0.765 119 H C -1.677 173.833 175.328 0.304 0.000 1.956 119 H CA -0.954 55.247 56.048 0.256 0.000 1.594 119 H CB 0.251 30.078 29.762 0.108 0.000 3.640 119 H HN 0.738 nan 8.280 nan 0.000 0.592 120 R N 2.165 122.853 120.500 0.314 0.000 2.500 120 R HA 0.610 4.949 4.340 -0.002 0.000 0.275 120 R C -0.302 175.901 176.300 -0.162 0.000 1.051 120 R CA -0.405 55.710 56.100 0.025 0.000 1.088 120 R CB 0.849 31.235 30.300 0.144 0.000 1.063 120 R HN 0.397 nan 8.270 nan 0.000 0.511 121 K N 2.468 122.659 120.400 -0.347 0.000 2.482 121 K HA 0.328 4.647 4.320 -0.002 0.000 0.251 121 K C -1.370 174.996 176.600 -0.390 0.000 0.936 121 K CA -0.686 55.449 56.287 -0.254 0.000 0.791 121 K CB 2.307 34.661 32.500 -0.242 0.000 1.213 121 K HN 0.435 nan 8.250 nan 0.000 0.428 122 Y N 0.172 120.454 120.300 -0.031 0.000 2.524 122 Y HA 0.405 4.948 4.550 -0.013 0.000 0.344 122 Y C 0.208 176.083 175.900 -0.043 0.000 1.012 122 Y CA -1.068 57.016 58.100 -0.028 0.000 1.068 122 Y CB 1.993 40.450 38.460 -0.004 0.000 1.249 122 Y HN 0.309 nan 8.280 nan 0.000 0.468 123 R N 4.276 124.830 120.500 0.089 0.000 2.229 123 R HA 0.430 4.769 4.340 -0.002 0.000 0.328 123 R C -0.246 176.024 176.300 -0.050 0.000 1.009 123 R CA -0.496 55.609 56.100 0.008 0.000 0.864 123 R CB 0.346 30.637 30.300 -0.015 0.000 1.085 123 R HN 0.888 nan 8.270 nan 0.000 0.453 124 I N 2.187 122.705 120.570 -0.088 0.000 3.112 124 I HA 0.324 4.493 4.170 -0.002 0.000 0.284 124 I C -2.319 173.683 176.117 -0.192 0.000 1.227 124 I CA -1.920 59.256 61.300 -0.207 0.000 1.369 124 I CB 0.429 38.340 38.000 -0.149 0.000 1.376 124 I HN 0.434 nan 8.210 nan 0.000 0.608 125 P HA 0.320 nan 4.420 nan 0.000 0.290 125 P C -0.019 177.215 177.300 -0.110 0.000 1.283 125 P CA -0.586 62.412 63.100 -0.169 0.000 0.869 125 P CB 1.729 33.307 31.700 -0.203 0.000 1.100 126 A N 2.239 125.019 122.820 -0.066 0.000 1.908 126 A HA -0.201 4.118 4.320 -0.002 0.000 0.218 126 A C 1.234 178.801 177.584 -0.028 0.000 1.181 126 A CA 2.203 54.216 52.037 -0.040 0.000 0.627 126 A CB -1.509 17.475 19.000 -0.027 0.000 0.818 126 A HN 0.662 nan 8.150 nan 0.000 0.445 127 D N -0.791 119.595 120.400 -0.023 0.000 2.323 127 D HA 0.188 4.827 4.640 -0.002 0.000 0.239 127 D C -0.157 176.149 176.300 0.010 0.000 1.129 127 D CA -0.009 53.989 54.000 -0.003 0.000 0.865 127 D CB -0.426 40.377 40.800 0.004 0.000 0.913 127 D HN 0.108 nan 8.370 nan 0.000 0.517 128 V N 1.154 121.064 119.914 -0.007 0.000 2.357 128 V HA 0.134 4.253 4.120 -0.002 0.000 0.284 128 V C -0.063 176.048 176.094 0.028 0.000 1.018 128 V CA -1.150 61.165 62.300 0.026 0.000 0.841 128 V CB 1.537 33.340 31.823 -0.034 0.000 0.991 128 V HN 0.073 nan 8.190 nan 0.000 0.437 129 D N 7.968 128.400 120.400 0.054 0.000 2.425 129 D HA 0.116 4.755 4.640 -0.002 0.000 0.247 129 D C -1.142 175.190 176.300 0.054 0.000 1.147 129 D CA -1.629 52.397 54.000 0.043 0.000 0.879 129 D CB 2.010 42.835 40.800 0.042 0.000 1.179 129 D HN 0.252 nan 8.370 nan 0.000 0.456 130 P HA -0.145 nan 4.420 nan 0.000 0.221 130 P C 1.250 178.579 177.300 0.049 0.000 1.145 130 P CA 0.402 63.526 63.100 0.039 0.000 0.795 130 P CB 0.567 32.282 31.700 0.025 0.000 0.775 131 L N -0.298 120.951 121.223 0.043 0.000 2.650 131 L HA 0.125 4.464 4.340 -0.002 0.000 0.145 131 L C 0.961 177.861 176.870 0.050 0.000 1.710 131 L CA 1.094 55.958 54.840 0.040 0.000 3.000 131 L CB -1.754 40.322 42.059 0.029 0.000 3.029 131 L HN -0.032 nan 8.230 nan 0.000 0.800 132 T N 1.015 115.591 114.554 0.038 0.000 3.078 132 T HA -0.239 4.110 4.350 -0.002 0.000 0.442 132 T C -0.360 174.367 174.700 0.044 0.000 0.774 132 T CA 0.415 62.537 62.100 0.036 0.000 2.261 132 T CB -1.541 67.352 68.868 0.042 0.000 1.629 132 T HN 0.274 nan 8.240 nan 0.000 0.552 133 I N 3.329 123.916 120.570 0.027 0.000 2.540 133 I HA 0.184 4.353 4.170 -0.002 0.000 0.280 133 I C 0.498 176.601 176.117 -0.024 0.000 1.083 133 I CA -0.775 60.532 61.300 0.012 0.000 1.080 133 I CB 1.959 39.995 38.000 0.060 0.000 1.205 133 I HN 0.178 nan 8.210 nan 0.000 0.459 134 T N 3.978 118.494 114.554 -0.063 0.000 2.750 134 T HA 0.108 4.457 4.350 -0.002 0.000 0.286 134 T C 0.411 175.065 174.700 -0.076 0.000 0.911 134 T CA 0.100 62.160 62.100 -0.066 0.000 1.130 134 T CB 0.001 68.818 68.868 -0.084 0.000 0.873 134 T HN 0.435 nan 8.240 nan 0.000 0.536 135 S N 3.588 119.261 115.700 -0.045 0.000 2.512 135 S HA 0.371 4.840 4.470 -0.002 0.000 0.291 135 S C 0.739 175.318 174.600 -0.036 0.000 1.151 135 S CA -0.970 57.206 58.200 -0.041 0.000 1.120 135 S CB 0.392 63.583 63.200 -0.016 0.000 1.029 135 S HN 0.788 nan 8.310 nan 0.000 0.485 136 S N 2.692 118.364 115.700 -0.047 0.000 2.623 136 S HA 0.882 5.350 4.470 -0.002 0.000 0.287 136 S C -0.570 174.012 174.600 -0.030 0.000 1.123 136 S CA -0.834 57.344 58.200 -0.036 0.000 1.016 136 S CB 0.611 63.786 63.200 -0.042 0.000 1.233 136 S HN 0.531 nan 8.310 nan 0.000 0.512 137 L N 0.082 121.291 121.223 -0.024 0.000 2.724 137 L HA 0.618 4.957 4.340 -0.002 0.000 0.258 137 L C -0.860 176.002 176.870 -0.014 0.000 0.967 137 L CA -0.248 54.582 54.840 -0.017 0.000 0.891 137 L CB 1.495 43.552 42.059 -0.004 0.000 1.456 137 L HN 1.011 nan 8.230 nan 0.000 0.416 138 S N 0.573 116.265 115.700 -0.013 0.000 2.722 138 S HA 0.546 5.014 4.470 -0.002 0.000 0.292 138 S C 1.002 175.598 174.600 -0.007 0.000 1.135 138 S CA -0.010 58.183 58.200 -0.013 0.000 1.003 138 S CB 1.279 64.468 63.200 -0.018 0.000 1.067 138 S HN 1.101 nan 8.310 nan 0.000 0.546 139 S N 0.162 115.857 115.700 -0.009 0.000 2.399 139 S HA -0.143 4.326 4.470 -0.002 0.000 0.231 139 S C 0.691 175.280 174.600 -0.018 0.000 1.022 139 S CA 1.028 59.224 58.200 -0.007 0.000 0.983 139 S CB -0.911 62.285 63.200 -0.008 0.000 0.803 139 S HN 0.839 nan 8.310 nan 0.000 0.480 140 D N 1.860 122.244 120.400 -0.027 0.000 2.676 140 D HA 0.277 4.916 4.640 -0.002 0.000 0.239 140 D C 0.912 177.183 176.300 -0.048 0.000 1.213 140 D CA 0.313 54.284 54.000 -0.049 0.000 0.835 140 D CB -0.983 39.791 40.800 -0.042 0.000 1.009 140 D HN 0.548 nan 8.370 nan 0.000 0.479 141 G N 0.221 109.008 108.800 -0.022 0.000 2.354 141 G HA2 -0.177 3.782 3.960 -0.002 0.000 0.278 141 G HA3 -0.177 3.782 3.960 -0.002 0.000 0.278 141 G C -0.270 174.638 174.900 0.013 0.000 0.953 141 G CA -0.125 44.985 45.100 0.017 0.000 1.346 141 G HN 0.373 nan 8.290 nan 0.000 0.467 142 V N 1.598 121.513 119.914 0.002 0.000 2.509 142 V HA 0.693 4.812 4.120 -0.002 0.000 0.289 142 V C 0.815 176.898 176.094 -0.019 0.000 1.026 142 V CA -0.311 61.983 62.300 -0.011 0.000 0.872 142 V CB 1.306 33.118 31.823 -0.019 0.000 1.017 142 V HN 1.359 nan 8.190 nan 0.000 0.436 143 L N 3.583 124.791 121.223 -0.024 0.000 2.410 143 L HA 0.815 5.154 4.340 -0.002 0.000 0.273 143 L C 0.530 177.373 176.870 -0.045 0.000 1.144 143 L CA 0.449 55.270 54.840 -0.031 0.000 0.863 143 L CB -0.157 41.886 42.059 -0.027 0.000 1.140 143 L HN 0.745 nan 8.230 nan 0.000 0.463 144 T N 2.567 117.090 114.554 -0.053 0.000 2.841 144 T HA 0.725 5.074 4.350 -0.002 0.000 0.283 144 T C -0.372 174.273 174.700 -0.092 0.000 1.000 144 T CA -0.537 61.517 62.100 -0.078 0.000 0.977 144 T CB 1.592 70.413 68.868 -0.078 0.000 0.979 144 T HN 0.712 nan 8.240 nan 0.000 0.446 145 V N 3.713 123.550 119.914 -0.129 0.000 2.483 145 V HA 0.511 4.630 4.120 -0.002 0.000 0.297 145 V C -0.640 175.255 176.094 -0.332 0.000 1.027 145 V CA -0.958 61.256 62.300 -0.143 0.000 0.855 145 V CB 1.623 33.410 31.823 -0.059 0.000 0.995 145 V HN 0.821 nan 8.190 nan 0.000 0.424 146 N N 1.996 120.476 118.700 -0.366 0.000 2.402 146 N HA 0.937 5.676 4.740 -0.002 0.000 0.294 146 N C -0.054 175.091 175.510 -0.609 0.000 1.203 146 N CA -0.315 52.387 53.050 -0.580 0.000 0.838 146 N CB 2.225 40.521 38.487 -0.318 0.000 1.306 146 N HN 1.010 nan 8.380 nan 0.000 0.510 147 G N -0.502 107.906 108.800 -0.653 0.000 2.489 147 G HA2 0.463 4.422 3.960 -0.002 0.000 0.291 147 G HA3 0.463 4.422 3.960 -0.002 0.000 0.291 147 G C -3.311 171.604 174.900 0.024 0.000 1.487 147 G CA -0.727 44.279 45.100 -0.158 0.000 0.795 147 G HN 0.342 nan 8.290 nan 0.000 0.513 148 P HA 0.674 nan 4.420 nan 0.000 0.283 148 P C -0.638 176.741 177.300 0.132 0.000 1.278 148 P CA -0.663 62.493 63.100 0.093 0.000 0.834 148 P CB 1.232 32.964 31.700 0.053 0.000 1.150 149 R N 0.265 120.817 120.500 0.087 0.000 2.803 149 R HA 0.560 4.899 4.340 -0.002 0.000 0.276 149 R C -0.429 175.895 176.300 0.041 0.000 0.978 149 R CA -0.939 55.202 56.100 0.068 0.000 0.939 149 R CB 2.010 32.349 30.300 0.065 0.000 1.179 149 R HN 0.478 nan 8.270 nan 0.000 0.472 150 K N 1.688 122.105 120.400 0.029 0.000 2.545 150 K HA 0.112 4.430 4.320 -0.002 0.000 0.252 150 K C 0.432 177.041 176.600 0.014 0.000 0.948 150 K CA -0.898 55.401 56.287 0.020 0.000 0.827 150 K CB 2.040 34.551 32.500 0.018 0.000 1.128 150 K HN 0.426 nan 8.250 nan 0.000 0.429 151 Q N 1.982 121.789 119.800 0.012 0.000 2.234 151 Q HA -0.101 4.238 4.340 -0.002 0.000 0.206 151 Q C 0.517 176.521 176.000 0.006 0.000 0.980 151 Q CA 1.200 57.008 55.803 0.009 0.000 0.869 151 Q CB -1.007 27.736 28.738 0.008 0.000 0.912 151 Q HN 0.568 nan 8.270 nan 0.000 0.436 152 V N 0.083 120.001 119.914 0.007 0.000 3.801 152 V HA -0.231 3.888 4.120 -0.002 0.000 0.541 152 V C -0.106 175.991 176.094 0.004 0.000 0.682 152 V CA 0.978 63.281 62.300 0.005 0.000 2.105 152 V CB -1.227 30.599 31.823 0.004 0.000 2.499 152 V HN 0.624 nan 8.190 nan 0.000 0.520 153 S N 0.666 116.368 115.700 0.003 0.000 2.756 153 S HA 0.736 5.205 4.470 -0.002 0.000 0.303 153 S C -0.187 174.415 174.600 0.002 0.000 1.135 153 S CA 0.239 58.440 58.200 0.003 0.000 1.066 153 S CB 1.140 64.341 63.200 0.003 0.000 1.008 153 S HN 1.931 nan 8.310 nan 0.000 0.482 154 G N 4.364 113.164 108.800 0.001 0.000 2.590 154 G HA2 0.641 4.600 3.960 -0.002 0.000 0.310 154 G HA3 0.641 4.600 3.960 -0.002 0.000 0.310 154 G C -2.977 171.923 174.900 0.001 0.000 1.347 154 G CA -1.406 43.695 45.100 0.001 0.000 0.963 154 G HN 0.587 nan 8.290 nan 0.000 0.494 155 P HA 0.345 nan 4.420 nan 0.000 0.262 155 P C 0.452 177.753 177.300 0.000 0.000 1.182 155 P CA 0.132 63.232 63.100 0.001 0.000 0.761 155 P CB 0.404 32.104 31.700 0.001 0.000 0.795 156 E N 4.073 124.273 120.200 0.000 0.000 2.395 156 E HA -0.142 4.207 4.350 -0.002 0.000 0.237 156 E C 0.465 177.065 176.600 -0.000 0.000 1.254 156 E CA 0.087 56.488 56.400 0.000 0.000 0.965 156 E CB -0.767 28.933 29.700 0.000 0.000 1.068 156 E HN 0.284 nan 8.360 nan 0.000 0.471 157 R N 2.598 123.098 120.500 -0.000 0.000 2.272 157 R HA 0.100 4.438 4.340 -0.002 0.000 0.334 157 R C -0.091 176.208 176.300 -0.001 0.000 1.117 157 R CA 0.051 56.151 56.100 -0.000 0.000 0.966 157 R CB 0.032 30.331 30.300 -0.001 0.000 1.049 157 R HN 0.541 nan 8.270 nan 0.000 0.477 158 T N 5.832 120.385 114.554 -0.001 0.000 2.765 158 T HA 0.089 4.438 4.350 -0.002 0.000 0.284 158 T C 0.772 175.471 174.700 -0.001 0.000 0.946 158 T CA -0.014 62.086 62.100 -0.001 0.000 1.185 158 T CB -0.287 68.580 68.868 -0.000 0.000 0.887 158 T HN 0.435 nan 8.240 nan 0.000 0.532 159 I N 8.682 129.252 120.570 -0.001 0.000 2.395 159 I HA 0.270 4.439 4.170 -0.002 0.000 0.289 159 I C -1.339 174.777 176.117 -0.001 0.000 1.023 159 I CA -2.228 59.072 61.300 -0.001 0.000 1.350 159 I CB 1.393 39.392 38.000 -0.001 0.000 1.409 159 I HN 0.526 nan 8.210 nan 0.000 0.507 160 P HA 0.246 nan 4.420 nan 0.000 0.274 160 P C -0.561 176.738 177.300 -0.001 0.000 1.291 160 P CA -0.044 63.056 63.100 -0.001 0.000 0.815 160 P CB 0.019 31.718 31.700 -0.001 0.000 0.897 161 I N 2.719 123.289 120.570 -0.001 0.000 2.496 161 I HA 0.081 4.250 4.170 -0.002 0.000 0.285 161 I C 1.846 177.962 176.117 -0.001 0.000 1.080 161 I CA -0.513 60.786 61.300 -0.001 0.000 1.404 161 I CB 0.343 38.342 38.000 -0.001 0.000 1.403 161 I HN 0.332 nan 8.210 nan 0.000 0.539 162 T N 0.000 114.553 114.554 -0.001 0.000 3.816 162 T HA 0.000 4.349 4.350 -0.002 0.000 0.228 162 T CA 0.000 62.099 62.100 -0.001 0.000 1.349 162 T CB 0.000 68.867 68.868 -0.001 0.000 0.612 162 T HN 0.000 nan 8.240 nan 0.000 0.658