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 2g0f_1_A DATA FIRST_RESID 36 DATA SEQUENCE LESALIGKPV PKFRLESLDN PGQFYQADVL TQGKPVLLNV WATWCPTCRA DATA SEQUENCE EHQYLNQLSA QGIRVVGMNY KDDRQKAISW LKELGNPYAL SLFDGDGMLG DATA SEQUENCE LDLGVYGAAE TFLIDGNGII RYRHAGDLNP RVWEEEIKPL WEKYSKEAA 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 36 L HA 0.000 nan 4.340 nan 0.000 0.249 36 L C 0.000 176.922 176.870 0.086 0.000 1.165 36 L CA 0.000 54.938 54.840 0.163 0.000 0.813 36 L CB 0.000 42.162 42.059 0.171 0.000 0.961 37 E N 0.859 121.097 120.200 0.064 0.000 2.422 37 E HA 0.318 4.668 4.350 0.001 0.000 0.260 37 E C -0.571 176.030 176.600 0.001 0.000 1.108 37 E CA 0.538 56.944 56.400 0.010 0.000 0.943 37 E CB 0.832 30.546 29.700 0.023 0.000 0.961 37 E HN 0.515 nan 8.360 nan 0.000 0.443 38 S N 1.713 117.393 115.700 -0.033 0.000 2.538 38 S HA 0.654 5.124 4.470 0.001 0.000 0.288 38 S C -0.135 174.470 174.600 0.008 0.000 1.108 38 S CA -0.120 58.068 58.200 -0.020 0.000 0.971 38 S CB 1.250 64.430 63.200 -0.033 0.000 1.041 38 S HN 0.624 nan 8.310 nan 0.000 0.483 39 A N 4.393 127.225 122.820 0.019 0.000 2.251 39 A HA 0.344 4.665 4.320 0.001 0.000 0.209 39 A C 1.250 178.850 177.584 0.027 0.000 1.187 39 A CA 0.161 52.212 52.037 0.023 0.000 0.823 39 A CB -0.389 18.624 19.000 0.022 0.000 0.846 39 A HN 0.803 nan 8.150 nan 0.000 0.486 40 L N 0.281 121.528 121.223 0.040 0.000 2.567 40 L HA 0.138 4.479 4.340 0.001 0.000 0.225 40 L C -0.149 176.754 176.870 0.055 0.000 1.119 40 L CA -0.299 54.569 54.840 0.047 0.000 0.871 40 L CB -0.060 42.038 42.059 0.065 0.000 1.036 40 L HN 0.221 nan 8.230 nan 0.000 0.459 41 I N 1.282 121.884 120.570 0.052 0.000 2.587 41 I HA 0.072 4.243 4.170 0.001 0.000 0.284 41 I C 1.466 177.611 176.117 0.047 0.000 1.134 41 I CA 0.903 62.237 61.300 0.056 0.000 1.410 41 I CB -0.349 37.682 38.000 0.052 0.000 1.392 41 I HN 0.362 nan 8.210 nan 0.000 0.545 42 G N 5.871 114.696 108.800 0.041 0.000 2.195 42 G HA2 -0.236 3.725 3.960 0.001 0.000 0.246 42 G HA3 -0.236 3.725 3.960 0.001 0.000 0.246 42 G C 0.406 175.319 174.900 0.021 0.000 0.984 42 G CA -0.293 44.826 45.100 0.032 0.000 0.633 42 G HN 0.543 nan 8.290 nan 0.000 0.525 43 K N 1.428 121.840 120.400 0.020 0.000 2.156 43 K HA 0.566 4.887 4.320 0.001 0.000 0.250 43 K C -2.413 174.190 176.600 0.006 0.000 0.955 43 K CA -2.017 54.278 56.287 0.013 0.000 0.855 43 K CB 2.361 34.869 32.500 0.014 0.000 1.101 43 K HN 0.048 nan 8.250 nan 0.000 0.434 44 P HA 0.017 nan 4.420 nan 0.000 0.274 44 P C -0.202 177.098 177.300 0.000 0.000 1.237 44 P CA -0.380 62.720 63.100 -0.002 0.000 0.793 44 P CB 0.595 32.293 31.700 -0.004 0.000 0.977 45 V N 3.704 123.621 119.914 0.006 0.000 2.763 45 V HA 0.024 4.145 4.120 0.001 0.000 0.306 45 V C -1.687 174.432 176.094 0.041 0.000 1.059 45 V CA -0.706 61.604 62.300 0.017 0.000 1.138 45 V CB -0.698 31.162 31.823 0.062 0.000 0.940 45 V HN 0.612 nan 8.190 nan 0.000 0.489 46 P HA 0.143 nan 4.420 nan 0.000 0.269 46 P C -0.432 176.959 177.300 0.152 0.000 1.209 46 P CA -0.202 62.941 63.100 0.071 0.000 0.776 46 P CB 0.379 32.105 31.700 0.042 0.000 0.876 47 K N 2.642 123.083 120.400 0.068 0.000 2.355 47 K HA 0.436 4.757 4.320 0.001 0.000 0.270 47 K C 0.042 176.720 176.600 0.130 0.000 1.003 47 K CA 0.351 56.637 56.287 -0.001 0.000 0.957 47 K CB 0.043 32.526 32.500 -0.028 0.000 0.939 47 K HN 0.487 nan 8.250 nan 0.000 0.482 48 F N -1.526 118.430 119.950 0.009 0.000 2.807 48 F HA 0.504 5.031 4.527 0.001 0.000 0.316 48 F C -1.571 174.262 175.800 0.056 0.000 1.162 48 F CA -1.370 56.643 58.000 0.022 0.000 0.910 48 F CB 1.450 40.457 39.000 0.012 0.000 1.314 48 F HN 0.370 nan 8.300 nan 0.000 0.454 49 R N 2.429 123.171 120.500 0.404 0.000 2.713 49 R HA 0.680 5.021 4.340 0.001 0.000 0.282 49 R C -2.407 174.171 176.300 0.463 0.000 1.472 49 R CA -0.347 55.952 56.100 0.332 0.000 1.060 49 R CB 0.911 31.300 30.300 0.149 0.000 1.237 49 R HN 0.857 nan 8.270 nan 0.000 0.484 50 L N 1.989 123.551 121.223 0.564 0.000 2.333 50 L HA 0.524 4.864 4.340 0.001 0.000 0.269 50 L C 0.041 177.098 176.870 0.311 0.000 1.010 50 L CA -0.985 54.090 54.840 0.393 0.000 0.818 50 L CB 2.137 44.318 42.059 0.204 0.000 1.306 50 L HN 0.569 nan 8.230 nan 0.000 0.430 51 E N 1.037 121.282 120.200 0.075 0.000 2.343 51 E HA 0.162 4.513 4.350 0.001 0.000 0.269 51 E C -0.460 176.119 176.600 -0.035 0.000 1.047 51 E CA -0.429 55.741 56.400 -0.384 0.000 0.874 51 E CB 1.585 30.930 29.700 -0.593 0.000 1.033 51 E HN 0.505 nan 8.360 nan 0.000 0.409 52 S N 3.238 118.925 115.700 -0.021 0.000 2.562 52 S HA -0.030 4.441 4.470 0.001 0.000 0.281 52 S C 0.974 175.583 174.600 0.015 0.000 1.333 52 S CA -0.548 57.729 58.200 0.128 0.000 1.052 52 S CB 0.735 64.072 63.200 0.229 0.000 0.884 52 S HN 0.613 nan 8.310 nan 0.000 0.506 53 L N 3.707 124.954 121.223 0.041 0.000 2.027 53 L HA 0.062 4.403 4.340 0.001 0.000 0.206 53 L C 1.485 178.325 176.870 -0.049 0.000 1.074 53 L CA 2.196 57.024 54.840 -0.020 0.000 0.745 53 L CB -0.586 41.511 42.059 0.063 0.000 0.898 53 L HN 0.865 nan 8.230 nan 0.000 0.433 54 D N -2.440 117.970 120.400 0.017 0.000 2.363 54 D HA 0.062 4.702 4.640 0.001 0.000 0.214 54 D C -0.176 176.131 176.300 0.011 0.000 1.093 54 D CA 0.038 54.048 54.000 0.017 0.000 0.837 54 D CB -0.426 40.409 40.800 0.057 0.000 0.948 54 D HN 0.270 nan 8.370 nan 0.000 0.507 55 N N 1.642 120.346 118.700 0.006 0.000 2.791 55 N HA 0.212 4.952 4.740 0.001 0.000 0.265 55 N C -2.797 172.680 175.510 -0.056 0.000 1.580 55 N CA -1.078 51.973 53.050 0.001 0.000 0.809 55 N CB 1.667 40.185 38.487 0.052 0.000 1.178 55 N HN -0.004 nan 8.380 nan 0.000 0.499 56 P HA -0.000 nan 4.420 nan 0.000 0.261 56 P C 1.073 178.319 177.300 -0.090 0.000 1.173 56 P CA 1.062 64.100 63.100 -0.105 0.000 0.760 56 P CB 0.491 32.151 31.700 -0.067 0.000 0.783 57 G N 1.828 110.542 108.800 -0.142 0.000 2.225 57 G HA2 -0.263 3.698 3.960 0.001 0.000 0.254 57 G HA3 -0.263 3.698 3.960 0.001 0.000 0.254 57 G C 0.036 174.928 174.900 -0.014 0.000 0.988 57 G CA -0.287 44.823 45.100 0.016 0.000 0.625 57 G HN 0.584 nan 8.290 nan 0.000 0.527 58 Q N -0.137 119.532 119.800 -0.217 0.000 2.303 58 Q HA 0.640 4.981 4.340 0.001 0.000 0.257 58 Q C -0.853 174.889 176.000 -0.430 0.000 0.941 58 Q CA -0.403 55.283 55.803 -0.195 0.000 0.931 58 Q CB 0.790 29.434 28.738 -0.156 0.000 1.215 58 Q HN 0.267 nan 8.270 nan 0.000 0.437 59 F N 1.717 121.543 119.950 -0.208 0.000 2.480 59 F HA 0.457 4.985 4.527 0.001 0.000 0.329 59 F C -0.514 175.109 175.800 -0.294 0.000 1.091 59 F CA -0.683 57.242 58.000 -0.125 0.000 0.972 59 F CB 0.982 39.964 39.000 -0.029 0.000 1.150 59 F HN 0.415 nan 8.300 nan 0.000 0.467 60 Y N 0.776 121.225 120.300 0.248 0.000 2.549 60 Y HA 0.598 5.149 4.550 0.001 0.000 0.339 60 Y C -0.092 175.890 175.900 0.138 0.000 1.053 60 Y CA -0.849 57.363 58.100 0.187 0.000 1.105 60 Y CB 1.834 40.420 38.460 0.210 0.000 1.258 60 Y HN 0.500 nan 8.280 nan 0.000 0.478 61 Q N -0.144 119.698 119.800 0.069 0.000 2.552 61 Q HA 0.596 4.937 4.340 0.001 0.000 0.289 61 Q C 0.481 176.014 176.000 -0.779 0.000 1.097 61 Q CA -0.623 54.900 55.803 -0.466 0.000 0.812 61 Q CB 1.921 30.502 28.738 -0.261 0.000 1.460 61 Q HN 0.830 nan 8.270 nan 0.000 0.452 62 A N 0.906 123.036 122.820 -1.149 0.000 2.084 62 A HA -0.247 4.074 4.320 0.001 0.000 0.221 62 A C 1.462 178.928 177.584 -0.196 0.000 1.161 62 A CA 2.252 53.905 52.037 -0.640 0.000 0.653 62 A CB -0.748 18.016 19.000 -0.394 0.000 0.802 62 A HN 0.871 nan 8.150 nan 0.000 0.457 63 D N -0.330 119.975 120.400 -0.157 0.000 2.218 63 D HA -0.120 4.521 4.640 0.001 0.000 0.204 63 D C 1.672 177.978 176.300 0.010 0.000 0.976 63 D CA 1.337 55.307 54.000 -0.050 0.000 0.853 63 D CB -0.604 40.175 40.800 -0.036 0.000 0.939 63 D HN 0.278 nan 8.370 nan 0.000 0.481 64 V N 0.596 120.537 119.914 0.046 0.000 3.078 64 V HA -0.095 4.025 4.120 0.001 0.000 0.265 64 V C 1.965 178.107 176.094 0.081 0.000 1.122 64 V CA 0.782 63.142 62.300 0.099 0.000 1.141 64 V CB -0.419 31.501 31.823 0.162 0.000 0.735 64 V HN 0.218 nan 8.190 nan 0.000 0.498 65 L N -0.230 121.043 121.223 0.083 0.000 2.653 65 L HA 0.211 4.552 4.340 0.001 0.000 0.231 65 L C 0.513 177.412 176.870 0.048 0.000 1.153 65 L CA 0.170 55.061 54.840 0.085 0.000 0.933 65 L CB 0.145 42.281 42.059 0.128 0.000 1.175 65 L HN 0.193 nan 8.230 nan 0.000 0.473 66 T N -0.440 114.133 114.554 0.032 0.000 3.378 66 T HA 0.172 4.523 4.350 0.001 0.000 0.359 66 T C 0.910 175.621 174.700 0.018 0.000 1.815 66 T CA -0.223 61.886 62.100 0.015 0.000 1.509 66 T CB 0.633 69.503 68.868 0.004 0.000 1.049 66 T HN 0.190 nan 8.240 nan 0.000 0.705 67 Q N 0.696 120.509 119.800 0.022 0.000 2.403 67 Q HA 0.228 4.568 4.340 0.001 0.000 0.203 67 Q C 1.831 177.837 176.000 0.010 0.000 0.932 67 Q CA 0.200 56.017 55.803 0.023 0.000 0.945 67 Q CB 0.358 29.118 28.738 0.035 0.000 1.045 67 Q HN 0.842 nan 8.270 nan 0.000 0.511 68 G N 1.320 110.119 108.800 -0.002 0.000 2.179 68 G HA2 -0.283 3.678 3.960 0.001 0.000 0.260 68 G HA3 -0.283 3.678 3.960 0.001 0.000 0.260 68 G C 0.049 174.934 174.900 -0.025 0.000 0.977 68 G CA 0.277 45.372 45.100 -0.009 0.000 0.641 68 G HN 0.230 nan 8.290 nan 0.000 0.533 69 K N 0.729 121.107 120.400 -0.036 0.000 2.469 69 K HA 0.494 4.814 4.320 0.001 0.000 0.254 69 K C -2.656 173.865 176.600 -0.133 0.000 0.939 69 K CA -2.068 54.169 56.287 -0.084 0.000 0.812 69 K CB 3.126 35.596 32.500 -0.051 0.000 1.301 69 K HN -0.016 nan 8.250 nan 0.000 0.433 70 P HA 0.021 nan 4.420 nan 0.000 0.269 70 P C -0.907 176.261 177.300 -0.221 0.000 1.215 70 P CA -0.261 62.614 63.100 -0.374 0.000 0.780 70 P CB 0.984 32.230 31.700 -0.757 0.000 0.898 71 V N 3.284 123.263 119.914 0.108 0.000 3.012 71 V HA 0.398 4.519 4.120 0.001 0.000 0.307 71 V C -1.087 175.285 176.094 0.465 0.000 1.166 71 V CA -1.100 61.424 62.300 0.375 0.000 0.974 71 V CB 2.160 34.106 31.823 0.206 0.000 1.040 71 V HN 0.299 nan 8.190 nan 0.000 0.428 72 L N 5.641 127.135 121.223 0.451 0.000 2.289 72 L HA 0.538 4.878 4.340 0.001 0.000 0.285 72 L C -0.765 176.254 176.870 0.248 0.000 1.049 72 L CA -0.677 54.362 54.840 0.332 0.000 0.804 72 L CB 1.564 43.738 42.059 0.191 0.000 1.195 72 L HN 0.543 nan 8.230 nan 0.000 0.428 73 L N 5.119 126.497 121.223 0.259 0.000 2.277 73 L HA 0.362 4.702 4.340 0.001 0.000 0.284 73 L C -0.262 176.756 176.870 0.246 0.000 1.028 73 L CA 0.173 55.132 54.840 0.199 0.000 0.835 73 L CB 0.805 42.946 42.059 0.136 0.000 1.215 73 L HN 0.541 nan 8.230 nan 0.000 0.425 74 N N 4.485 123.311 118.700 0.210 0.000 2.425 74 N HA 0.315 5.056 4.740 0.001 0.000 0.268 74 N C -1.287 174.363 175.510 0.234 0.000 0.991 74 N CA -0.490 52.706 53.050 0.244 0.000 0.931 74 N CB 1.596 40.266 38.487 0.305 0.000 1.130 74 N HN 0.422 nan 8.380 nan 0.000 0.493 75 V N 5.589 125.618 119.914 0.192 0.000 2.432 75 V HA 0.479 4.600 4.120 0.001 0.000 0.275 75 V C 0.032 176.221 176.094 0.158 0.000 1.043 75 V CA -0.385 61.961 62.300 0.077 0.000 0.925 75 V CB 0.384 32.174 31.823 -0.055 0.000 0.985 75 V HN 0.622 nan 8.190 nan 0.000 0.466 76 W N 3.400 124.604 121.300 -0.161 0.000 3.025 76 W HA 0.907 5.568 4.660 0.001 0.000 0.343 76 W C -1.120 175.151 176.519 -0.413 0.000 1.246 76 W CA -1.200 56.002 57.345 -0.238 0.000 1.178 76 W CB 1.632 31.003 29.460 -0.148 0.000 1.463 76 W HN 0.749 nan 8.180 nan 0.000 0.578 77 A N 0.672 123.140 122.820 -0.587 0.000 2.604 77 A HA 0.537 4.858 4.320 0.001 0.000 0.295 77 A C 0.462 177.495 177.584 -0.917 0.000 1.067 77 A CA 0.115 51.491 52.037 -1.102 0.000 0.683 77 A CB 1.056 18.923 19.000 -1.888 0.000 1.281 77 A HN 0.954 nan 8.150 nan 0.000 0.407 78 T N -1.782 112.277 114.554 -0.824 0.000 2.995 78 T HA -0.093 4.258 4.350 0.001 0.000 0.269 78 T C 1.131 175.761 174.700 -0.116 0.000 1.091 78 T CA 1.726 63.485 62.100 -0.568 0.000 1.128 78 T CB -0.420 68.373 68.868 -0.126 0.000 0.891 78 T HN 0.990 nan 8.240 nan 0.000 0.492 79 W N 0.749 122.023 121.300 -0.043 0.000 3.256 79 W HA 0.464 5.125 4.660 0.001 0.000 0.269 79 W C 0.302 176.856 176.519 0.060 0.000 1.310 79 W CA -1.181 56.182 57.345 0.030 0.000 1.673 79 W CB -1.051 28.409 29.460 -0.000 0.000 1.115 79 W HN 0.272 nan 8.180 nan 0.000 0.686 80 C N 6.031 125.315 119.300 -0.027 0.000 2.223 80 C HA 0.312 4.773 4.460 0.001 0.000 0.324 80 C C 0.325 175.408 174.990 0.155 0.000 1.196 80 C CA -2.388 56.663 59.018 0.055 0.000 1.628 80 C CB 0.568 28.161 27.740 -0.245 0.000 2.229 80 C HN 0.030 nan 8.230 nan 0.000 0.486 81 P HA -0.162 nan 4.420 nan 0.000 0.215 81 P C 1.462 178.872 177.300 0.183 0.000 1.153 81 P CA 2.973 66.191 63.100 0.196 0.000 0.853 81 P CB -0.213 31.585 31.700 0.163 0.000 0.788 82 T N -2.914 111.735 114.554 0.158 0.000 2.915 82 T HA -0.113 4.237 4.350 0.001 0.000 0.269 82 T C 2.068 176.876 174.700 0.180 0.000 1.071 82 T CA 1.214 63.403 62.100 0.148 0.000 1.132 82 T CB -1.668 67.276 68.868 0.128 0.000 0.878 82 T HN 0.062 nan 8.240 nan 0.000 0.479 83 C N 1.129 120.549 119.300 0.201 0.000 2.429 83 C HA 0.077 4.538 4.460 0.001 0.000 0.277 83 C C 2.998 178.236 174.990 0.412 0.000 1.262 83 C CA 0.695 59.870 59.018 0.260 0.000 1.733 83 C CB -1.127 26.724 27.740 0.185 0.000 2.010 83 C HN 0.591 nan 8.230 nan 0.000 0.483 84 R N 1.013 121.814 120.500 0.503 0.000 2.075 84 R HA -0.085 4.256 4.340 0.001 0.000 0.232 84 R C 2.315 178.734 176.300 0.198 0.000 1.126 84 R CA 1.536 57.889 56.100 0.422 0.000 0.963 84 R CB -0.428 30.033 30.300 0.269 0.000 0.858 84 R HN 0.482 nan 8.270 nan 0.000 0.435 85 A N 1.946 124.868 122.820 0.170 0.000 1.873 85 A HA -0.259 4.062 4.320 0.001 0.000 0.218 85 A C 1.902 179.556 177.584 0.116 0.000 1.193 85 A CA 2.050 54.153 52.037 0.110 0.000 0.629 85 A CB -0.641 18.419 19.000 0.098 0.000 0.826 85 A HN 0.710 nan 8.150 nan 0.000 0.447 86 E N -1.551 118.741 120.200 0.153 0.000 2.347 86 E HA -0.183 4.168 4.350 0.001 0.000 0.196 86 E C 1.634 178.313 176.600 0.132 0.000 1.008 86 E CA 1.031 57.520 56.400 0.150 0.000 0.852 86 E CB -0.534 29.263 29.700 0.161 0.000 0.783 86 E HN 0.777 nan 8.360 nan 0.000 0.505 87 H N 1.537 120.635 119.070 0.048 0.000 2.353 87 H HA -0.197 4.360 4.556 0.001 0.000 0.298 87 H C 2.249 177.518 175.328 -0.098 0.000 1.103 87 H CA 2.537 58.564 56.048 -0.035 0.000 1.293 87 H CB 0.040 29.796 29.762 -0.010 0.000 1.372 87 H HN 0.301 nan 8.280 nan 0.000 0.501 88 Q N -1.136 118.671 119.800 0.013 0.000 2.124 88 Q HA -0.234 4.107 4.340 0.001 0.000 0.202 88 Q C 1.813 177.768 176.000 -0.075 0.000 0.977 88 Q CA 1.686 57.458 55.803 -0.052 0.000 0.850 88 Q CB -0.301 28.434 28.738 -0.006 0.000 0.901 88 Q HN 0.637 nan 8.270 nan 0.000 0.429 89 Y N 0.754 120.953 120.300 -0.168 0.000 2.242 89 Y HA -0.131 4.420 4.550 0.001 0.000 0.291 89 Y C 1.746 177.467 175.900 -0.299 0.000 1.137 89 Y CA 1.124 59.103 58.100 -0.202 0.000 1.181 89 Y CB -0.202 38.165 38.460 -0.155 0.000 0.989 89 Y HN 0.114 nan 8.280 nan 0.000 0.527 90 L N -0.147 120.825 121.223 -0.418 0.000 2.083 90 L HA -0.258 4.083 4.340 0.001 0.000 0.209 90 L C 2.130 178.642 176.870 -0.597 0.000 1.083 90 L CA 1.241 55.731 54.840 -0.583 0.000 0.752 90 L CB -0.568 41.158 42.059 -0.555 0.000 0.899 90 L HN 0.214 nan 8.230 nan 0.000 0.433 91 N N -0.121 118.260 118.700 -0.532 0.000 2.104 91 N HA -0.261 4.480 4.740 0.001 0.000 0.190 91 N C 1.774 177.068 175.510 -0.360 0.000 1.024 91 N CA 1.278 54.070 53.050 -0.430 0.000 0.853 91 N CB -0.228 38.063 38.487 -0.327 0.000 1.008 91 N HN 0.445 nan 8.380 nan 0.000 0.424 92 Q N 0.584 120.168 119.800 -0.361 0.000 2.079 92 Q HA -0.042 4.299 4.340 0.001 0.000 0.200 92 Q C 2.062 177.808 176.000 -0.423 0.000 0.974 92 Q CA 0.938 56.547 55.803 -0.323 0.000 0.840 92 Q CB -0.029 28.561 28.738 -0.247 0.000 0.898 92 Q HN 0.329 nan 8.270 nan 0.000 0.430 93 L N 0.135 120.965 121.223 -0.655 0.000 2.056 93 L HA -0.142 4.199 4.340 0.001 0.000 0.207 93 L C 2.739 179.309 176.870 -0.500 0.000 1.078 93 L CA 1.159 55.567 54.840 -0.720 0.000 0.749 93 L CB -0.593 40.816 42.059 -1.083 0.000 0.901 93 L HN 0.284 nan 8.230 nan 0.000 0.433 94 S N 0.048 115.479 115.700 -0.448 0.000 2.370 94 S HA -0.191 4.279 4.470 0.001 0.000 0.226 94 S C 2.087 176.553 174.600 -0.223 0.000 1.033 94 S CA 1.299 59.309 58.200 -0.317 0.000 1.011 94 S CB -0.115 62.886 63.200 -0.330 0.000 0.852 94 S HN 0.440 nan 8.310 nan 0.000 0.457 95 A N 0.304 122.990 122.820 -0.223 0.000 2.125 95 A HA -0.035 4.285 4.320 0.001 0.000 0.219 95 A C 1.922 179.432 177.584 -0.124 0.000 1.156 95 A CA 1.233 53.178 52.037 -0.153 0.000 0.671 95 A CB -0.439 18.474 19.000 -0.146 0.000 0.794 95 A HN 0.735 nan 8.150 nan 0.000 0.459 96 Q N -1.829 117.877 119.800 -0.157 0.000 2.320 96 Q HA 0.300 4.640 4.340 0.001 0.000 0.201 96 Q C 1.089 177.055 176.000 -0.057 0.000 0.910 96 Q CA 0.346 56.085 55.803 -0.107 0.000 0.946 96 Q CB 0.306 28.961 28.738 -0.139 0.000 1.062 96 Q HN 0.818 nan 8.270 nan 0.000 0.503 97 G N 0.646 109.410 108.800 -0.059 0.000 2.176 97 G HA2 -0.196 3.765 3.960 0.001 0.000 0.232 97 G HA3 -0.196 3.765 3.960 0.001 0.000 0.232 97 G C 0.123 175.064 174.900 0.068 0.000 0.986 97 G CA -0.538 44.573 45.100 0.019 0.000 0.643 97 G HN 0.244 nan 8.290 nan 0.000 0.522 98 I N 1.563 122.089 120.570 -0.073 0.000 2.517 98 I HA 0.228 4.399 4.170 0.001 0.000 0.285 98 I C 1.113 177.209 176.117 -0.036 0.000 1.106 98 I CA -0.320 60.887 61.300 -0.154 0.000 1.402 98 I CB 0.731 38.326 38.000 -0.676 0.000 1.399 98 I HN 0.238 nan 8.210 nan 0.000 0.535 99 R N 5.692 126.346 120.500 0.257 0.000 2.248 99 R HA 0.439 4.780 4.340 0.001 0.000 0.328 99 R C -1.171 175.236 176.300 0.179 0.000 1.067 99 R CA -0.169 56.056 56.100 0.208 0.000 0.924 99 R CB 0.529 30.987 30.300 0.263 0.000 1.013 99 R HN 0.458 nan 8.270 nan 0.000 0.454 100 V N 5.396 125.364 119.914 0.089 0.000 2.540 100 V HA 0.391 4.512 4.120 0.001 0.000 0.302 100 V C -0.503 175.735 176.094 0.240 0.000 1.035 100 V CA -0.924 61.456 62.300 0.134 0.000 0.873 100 V CB 1.896 33.740 31.823 0.034 0.000 0.992 100 V HN 0.462 nan 8.190 nan 0.000 0.428 101 V N 3.243 123.286 119.914 0.214 0.000 2.435 101 V HA 0.739 4.859 4.120 0.001 0.000 0.290 101 V C 0.736 176.834 176.094 0.006 0.000 1.030 101 V CA -0.257 62.114 62.300 0.119 0.000 0.881 101 V CB 1.813 33.668 31.823 0.054 0.000 0.983 101 V HN 1.000 nan 8.190 nan 0.000 0.445 102 G N 3.940 112.534 108.800 -0.344 0.000 2.348 102 G HA2 0.596 4.556 3.960 0.001 0.000 0.312 102 G HA3 0.596 4.556 3.960 0.001 0.000 0.312 102 G C -0.659 174.096 174.900 -0.242 0.000 1.126 102 G CA -0.554 44.085 45.100 -0.768 0.000 0.865 102 G HN 0.640 nan 8.290 nan 0.000 0.474 103 M N 3.713 123.249 119.600 -0.106 0.000 2.023 103 M HA 0.236 4.716 4.480 0.001 0.000 0.325 103 M C -0.228 175.839 176.300 -0.388 0.000 0.963 103 M CA -0.627 54.556 55.300 -0.195 0.000 0.928 103 M CB 0.546 33.030 32.600 -0.194 0.000 1.429 103 M HN 0.591 nan 8.290 nan 0.000 0.404 104 N N 3.647 122.032 118.700 -0.524 0.000 2.431 104 N HA -0.018 4.722 4.740 0.001 0.000 0.265 104 N C -1.844 173.349 175.510 -0.529 0.000 1.184 104 N CA 0.115 52.617 53.050 -0.914 0.000 0.943 104 N CB 0.555 38.668 38.487 -0.623 0.000 1.080 104 N HN 0.595 nan 8.380 nan 0.000 0.477 105 Y N 4.483 124.384 120.300 -0.664 0.000 2.335 105 Y HA 0.156 4.707 4.550 0.001 0.000 0.339 105 Y C 0.210 175.976 175.900 -0.224 0.000 0.987 105 Y CA -0.585 57.276 58.100 -0.398 0.000 1.140 105 Y CB 0.540 38.826 38.460 -0.290 0.000 1.173 105 Y HN 0.553 nan 8.280 nan 0.000 0.486 106 K N 3.574 123.634 120.400 -0.566 0.000 3.540 106 K HA -0.293 4.028 4.320 0.001 0.000 0.274 106 K C -0.808 175.778 176.600 -0.023 0.000 0.890 106 K CA 1.199 57.248 56.287 -0.396 0.000 0.701 106 K CB -0.796 31.396 32.500 -0.514 0.000 1.523 106 K HN 0.658 nan 8.250 nan 0.000 0.450 107 D N 0.176 120.518 120.400 -0.097 0.000 2.689 107 D HA 0.273 4.913 4.640 0.001 0.000 0.255 107 D C -1.129 175.278 176.300 0.178 0.000 1.113 107 D CA -0.732 53.304 54.000 0.059 0.000 1.115 107 D CB 1.364 42.031 40.800 -0.222 0.000 1.334 107 D HN 0.143 nan 8.370 nan 0.000 0.621 108 D N -0.556 119.933 120.400 0.148 0.000 2.349 108 D HA 0.242 4.883 4.640 0.001 0.000 0.232 108 D C 0.906 177.240 176.300 0.056 0.000 1.071 108 D CA -0.299 53.783 54.000 0.137 0.000 0.832 108 D CB 0.838 41.694 40.800 0.094 0.000 1.086 108 D HN 0.207 nan 8.370 nan 0.000 0.504 109 R N 2.004 122.456 120.500 -0.081 0.000 2.134 109 R HA -0.227 4.113 4.340 0.001 0.000 0.248 109 R C 1.591 177.832 176.300 -0.098 0.000 1.143 109 R CA 1.369 57.305 56.100 -0.274 0.000 0.957 109 R CB -0.169 29.790 30.300 -0.567 0.000 0.867 109 R HN 0.578 nan 8.270 nan 0.000 0.441 110 Q N 0.831 120.602 119.800 -0.049 0.000 2.046 110 Q HA -0.096 4.245 4.340 0.001 0.000 0.200 110 Q C 1.989 178.026 176.000 0.062 0.000 0.975 110 Q CA 1.510 57.315 55.803 0.005 0.000 0.836 110 Q CB -0.105 28.638 28.738 0.009 0.000 0.896 110 Q HN 0.370 nan 8.270 nan 0.000 0.428 111 K N 0.121 120.568 120.400 0.077 0.000 2.057 111 K HA -0.080 4.241 4.320 0.001 0.000 0.207 111 K C 2.060 178.775 176.600 0.191 0.000 1.049 111 K CA 1.104 57.472 56.287 0.136 0.000 0.931 111 K CB -0.125 32.452 32.500 0.130 0.000 0.714 111 K HN 0.132 nan 8.250 nan 0.000 0.440 112 A N 1.585 124.475 122.820 0.116 0.000 1.877 112 A HA -0.159 4.162 4.320 0.001 0.000 0.216 112 A C 2.118 179.898 177.584 0.327 0.000 1.186 112 A CA 1.342 53.482 52.037 0.172 0.000 0.620 112 A CB -0.591 18.397 19.000 -0.019 0.000 0.822 112 A HN 0.172 nan 8.150 nan 0.000 0.443 113 I N -0.570 120.114 120.570 0.191 0.000 2.226 113 I HA -0.211 3.960 4.170 0.001 0.000 0.245 113 I C 2.849 179.080 176.117 0.191 0.000 1.100 113 I CA 1.526 62.932 61.300 0.177 0.000 1.374 113 I CB -0.273 37.776 38.000 0.082 0.000 1.057 113 I HN 0.450 nan 8.210 nan 0.000 0.413 114 S N 0.729 116.536 115.700 0.178 0.000 2.382 114 S HA -0.237 4.233 4.470 0.001 0.000 0.228 114 S C 1.970 176.692 174.600 0.204 0.000 1.027 114 S CA 1.114 59.406 58.200 0.154 0.000 0.991 114 S CB -0.476 62.803 63.200 0.132 0.000 0.823 114 S HN 0.627 nan 8.310 nan 0.000 0.469 115 W N 1.844 123.183 121.300 0.064 0.000 2.358 115 W HA -0.092 4.569 4.660 0.001 0.000 0.303 115 W C 1.635 178.121 176.519 -0.055 0.000 1.208 115 W CA 1.083 58.440 57.345 0.019 0.000 1.274 115 W CB -0.782 28.746 29.460 0.113 0.000 1.138 115 W HN 0.370 nan 8.180 nan 0.000 0.515 116 L N 0.844 122.307 121.223 0.399 0.000 2.093 116 L HA -0.193 4.147 4.340 0.001 0.000 0.208 116 L C 2.618 179.553 176.870 0.108 0.000 1.085 116 L CA 1.383 56.372 54.840 0.248 0.000 0.755 116 L CB -0.747 41.480 42.059 0.281 0.000 0.904 116 L HN -0.169 nan 8.230 nan 0.000 0.435 117 K N -0.327 120.131 120.400 0.097 0.000 2.211 117 K HA -0.191 4.130 4.320 0.001 0.000 0.203 117 K C 1.927 178.525 176.600 -0.002 0.000 1.050 117 K CA 1.056 57.370 56.287 0.046 0.000 0.945 117 K CB 0.068 32.598 32.500 0.050 0.000 0.732 117 K HN 0.360 nan 8.250 nan 0.000 0.451 118 E N 0.866 121.042 120.200 -0.039 0.000 2.075 118 E HA -0.039 4.312 4.350 0.001 0.000 0.190 118 E C 1.719 178.227 176.600 -0.154 0.000 0.969 118 E CA 0.349 56.689 56.400 -0.100 0.000 0.815 118 E CB 0.275 29.895 29.700 -0.133 0.000 0.776 118 E HN 0.155 nan 8.360 nan 0.000 0.457 119 L N 0.040 121.112 121.223 -0.252 0.000 2.529 119 L HA 0.302 4.643 4.340 0.001 0.000 0.223 119 L C 0.821 177.681 176.870 -0.017 0.000 1.113 119 L CA 0.314 55.007 54.840 -0.245 0.000 0.861 119 L CB 0.316 41.989 42.059 -0.643 0.000 1.012 119 L HN 0.271 nan 8.230 nan 0.000 0.461 120 G N 0.958 109.770 108.800 0.019 0.000 2.674 120 G HA2 -0.192 3.769 3.960 0.001 0.000 0.686 120 G HA3 -0.192 3.769 3.960 0.001 0.000 0.686 120 G C -1.206 173.753 174.900 0.097 0.000 1.195 120 G CA -0.874 44.247 45.100 0.035 0.000 0.776 120 G HN 0.093 nan 8.290 nan 0.000 0.654 121 N N 1.657 120.355 118.700 -0.003 0.000 2.511 121 N HA 0.595 5.335 4.740 0.001 0.000 0.249 121 N C -0.800 174.594 175.510 -0.194 0.000 0.971 121 N CA -1.928 51.104 53.050 -0.031 0.000 0.938 121 N CB 1.902 40.419 38.487 0.050 0.000 1.131 121 N HN 0.332 nan 8.380 nan 0.000 0.505 122 P HA 0.095 nan 4.420 nan 0.000 0.252 122 P C -0.428 176.602 177.300 -0.450 0.000 1.218 122 P CA 0.140 62.922 63.100 -0.530 0.000 0.807 122 P CB 0.273 31.509 31.700 -0.775 0.000 1.072 123 Y N 0.365 120.608 120.300 -0.096 0.000 2.377 123 Y HA 0.353 4.904 4.550 0.001 0.000 0.330 123 Y C 2.038 177.922 175.900 -0.027 0.000 1.108 123 Y CA -0.628 57.441 58.100 -0.051 0.000 1.308 123 Y CB 0.668 39.124 38.460 -0.007 0.000 1.216 123 Y HN -0.108 nan 8.280 nan 0.000 0.518 124 A N 3.203 126.108 122.820 0.142 0.000 2.014 124 A HA 0.088 4.409 4.320 0.001 0.000 0.218 124 A C 0.074 177.695 177.584 0.062 0.000 1.163 124 A CA 1.042 53.125 52.037 0.077 0.000 0.652 124 A CB -0.062 18.978 19.000 0.066 0.000 0.808 124 A HN 0.621 nan 8.150 nan 0.000 0.449 125 L N -2.359 118.906 121.223 0.070 0.000 2.612 125 L HA 0.580 4.921 4.340 0.001 0.000 0.256 125 L C -1.455 175.401 176.870 -0.022 0.000 0.949 125 L CA -0.049 54.772 54.840 -0.032 0.000 0.867 125 L CB 2.025 43.966 42.059 -0.197 0.000 1.417 125 L HN -0.144 nan 8.230 nan 0.000 0.414 126 S N 3.970 119.651 115.700 -0.032 0.000 2.605 126 S HA 0.777 5.248 4.470 0.001 0.000 0.308 126 S C -0.953 173.635 174.600 -0.021 0.000 1.113 126 S CA -0.482 57.705 58.200 -0.021 0.000 1.049 126 S CB 1.075 64.337 63.200 0.103 0.000 1.001 126 S HN 0.545 nan 8.310 nan 0.000 0.480 127 L N 3.036 124.227 121.223 -0.053 0.000 2.322 127 L HA 0.578 4.918 4.340 0.001 0.000 0.279 127 L C -0.764 176.116 176.870 0.017 0.000 1.036 127 L CA -0.763 54.067 54.840 -0.016 0.000 0.807 127 L CB 0.849 42.848 42.059 -0.099 0.000 1.226 127 L HN 0.570 nan 8.230 nan 0.000 0.433 128 F N 2.399 122.284 119.950 -0.107 0.000 2.313 128 F HA 0.222 4.749 4.527 0.001 0.000 0.369 128 F C 0.281 176.015 175.800 -0.110 0.000 1.109 128 F CA -0.957 56.964 58.000 -0.131 0.000 1.132 128 F CB 0.506 39.444 39.000 -0.104 0.000 1.291 128 F HN 0.391 nan 8.300 nan 0.000 0.496 129 D N 4.009 124.116 120.400 -0.487 0.000 2.943 129 D HA 0.218 4.859 4.640 0.001 0.000 0.249 129 D C 1.586 177.488 176.300 -0.664 0.000 1.231 129 D CA 0.221 53.966 54.000 -0.424 0.000 0.979 129 D CB 0.238 40.905 40.800 -0.221 0.000 1.053 129 D HN 0.714 nan 8.370 nan 0.000 0.504 130 G N 0.889 109.019 108.800 -1.116 0.000 2.442 130 G HA2 -0.252 3.709 3.960 0.001 0.000 0.219 130 G HA3 -0.252 3.709 3.960 0.001 0.000 0.219 130 G C 1.154 175.781 174.900 -0.455 0.000 1.141 130 G CA 0.491 44.974 45.100 -1.028 0.000 0.763 130 G HN 0.350 nan 8.290 nan 0.000 0.554 131 D N -0.060 120.157 120.400 -0.305 0.000 2.349 131 D HA 0.190 4.831 4.640 0.001 0.000 0.214 131 D C 1.922 178.116 176.300 -0.177 0.000 1.063 131 D CA 0.736 54.623 54.000 -0.188 0.000 0.847 131 D CB 0.003 40.742 40.800 -0.101 0.000 0.933 131 D HN 0.358 nan 8.370 nan 0.000 0.513 132 G N 1.478 110.156 108.800 -0.203 0.000 2.179 132 G HA2 -0.329 3.632 3.960 0.001 0.000 0.257 132 G HA3 -0.329 3.632 3.960 0.001 0.000 0.257 132 G C 1.182 176.108 174.900 0.043 0.000 1.010 132 G CA 0.571 45.645 45.100 -0.044 0.000 0.736 132 G HN 0.122 nan 8.290 nan 0.000 0.513 133 M N -0.928 118.657 119.600 -0.025 0.000 2.200 133 M HA 0.129 4.609 4.480 0.001 0.000 0.265 133 M C 2.457 178.745 176.300 -0.021 0.000 1.066 133 M CA 1.522 56.816 55.300 -0.011 0.000 1.127 133 M CB -0.973 31.622 32.600 -0.009 0.000 1.379 133 M HN 0.426 nan 8.290 nan 0.000 0.420 134 L N 0.411 121.594 121.223 -0.068 0.000 2.109 134 L HA 0.078 4.419 4.340 0.001 0.000 0.207 134 L C 2.242 179.028 176.870 -0.141 0.000 1.086 134 L CA 1.969 56.724 54.840 -0.140 0.000 0.760 134 L CB -1.384 40.481 42.059 -0.323 0.000 0.910 134 L HN 0.296 nan 8.230 nan 0.000 0.437 135 G N -0.159 108.592 108.800 -0.082 0.000 2.442 135 G HA2 -0.302 3.659 3.960 0.001 0.000 0.219 135 G HA3 -0.302 3.659 3.960 0.001 0.000 0.219 135 G C 1.578 176.436 174.900 -0.070 0.000 1.141 135 G CA 1.069 46.095 45.100 -0.124 0.000 0.763 135 G HN 0.423 nan 8.290 nan 0.000 0.554 136 L N 0.958 122.185 121.223 0.007 0.000 2.017 136 L HA -0.006 4.335 4.340 0.001 0.000 0.208 136 L C 2.026 178.880 176.870 -0.027 0.000 1.073 136 L CA 2.179 57.024 54.840 0.007 0.000 0.745 136 L CB -0.527 41.546 42.059 0.023 0.000 0.894 136 L HN 0.083 nan 8.230 nan 0.000 0.432 137 D N -0.638 119.738 120.400 -0.039 0.000 2.264 137 D HA -0.123 4.517 4.640 0.001 0.000 0.208 137 D C 2.232 178.484 176.300 -0.080 0.000 0.966 137 D CA 1.140 55.115 54.000 -0.042 0.000 0.864 137 D CB 0.001 40.786 40.800 -0.025 0.000 0.933 137 D HN 0.391 nan 8.370 nan 0.000 0.499 138 L N -0.515 120.626 121.223 -0.137 0.000 2.418 138 L HA 0.119 4.459 4.340 0.001 0.000 0.218 138 L C 1.379 178.195 176.870 -0.091 0.000 1.125 138 L CA 0.451 55.169 54.840 -0.204 0.000 0.835 138 L CB -0.140 41.670 42.059 -0.414 0.000 0.953 138 L HN 0.082 nan 8.230 nan 0.000 0.454 139 G N 1.203 109.950 108.800 -0.089 0.000 2.198 139 G HA2 -0.250 3.711 3.960 0.001 0.000 0.257 139 G HA3 -0.250 3.711 3.960 0.001 0.000 0.257 139 G C 0.343 175.103 174.900 -0.233 0.000 1.042 139 G CA 0.281 45.318 45.100 -0.106 0.000 0.791 139 G HN 0.259 nan 8.290 nan 0.000 0.502 140 V N -2.839 116.954 119.914 -0.202 0.000 2.963 140 V HA 0.546 4.667 4.120 0.001 0.000 0.306 140 V C 1.291 177.231 176.094 -0.257 0.000 1.077 140 V CA -0.146 61.977 62.300 -0.294 0.000 1.124 140 V CB 0.481 32.131 31.823 -0.288 0.000 0.987 140 V HN 0.249 nan 8.190 nan 0.000 0.487 141 Y N 2.762 123.046 120.300 -0.025 0.000 2.466 141 Y HA 0.630 5.181 4.550 0.001 0.000 0.272 141 Y C 1.367 177.299 175.900 0.054 0.000 1.169 141 Y CA 0.235 58.341 58.100 0.010 0.000 1.285 141 Y CB -0.113 38.344 38.460 -0.005 0.000 1.078 141 Y HN 1.263 nan 8.280 nan 0.000 0.523 142 G N -0.876 107.997 108.800 0.122 0.000 2.356 142 G HA2 0.394 4.355 3.960 0.001 0.000 0.266 142 G HA3 0.394 4.355 3.960 0.001 0.000 0.266 142 G C -0.887 174.035 174.900 0.037 0.000 1.312 142 G CA -0.552 44.684 45.100 0.227 0.000 0.922 142 G HN 0.268 nan 8.290 nan 0.000 0.480 143 A N -0.794 122.129 122.820 0.170 0.000 2.260 143 A HA 0.845 5.166 4.320 0.001 0.000 0.278 143 A C 1.559 179.150 177.584 0.011 0.000 1.269 143 A CA 1.617 53.641 52.037 -0.022 0.000 0.824 143 A CB -0.629 18.238 19.000 -0.222 0.000 1.238 143 A HN 2.790 nan 8.150 nan 0.000 0.507 144 A N -0.491 122.346 122.820 0.027 0.000 2.183 144 A HA -0.017 4.304 4.320 0.001 0.000 0.278 144 A C -0.118 177.486 177.584 0.033 0.000 1.404 144 A CA 1.329 53.409 52.037 0.071 0.000 0.737 144 A CB -2.008 17.042 19.000 0.084 0.000 1.172 144 A HN 0.747 nan 8.150 nan 0.000 0.338 145 E N -0.490 119.732 120.200 0.037 0.000 2.335 145 E HA 0.591 4.942 4.350 0.001 0.000 0.280 145 E C -0.914 175.715 176.600 0.049 0.000 0.918 145 E CA -0.628 55.754 56.400 -0.031 0.000 0.765 145 E CB 2.241 31.889 29.700 -0.087 0.000 1.218 145 E HN 0.457 nan 8.360 nan 0.000 0.425 146 T N 2.033 116.581 114.554 -0.010 0.000 2.881 146 T HA 0.563 4.914 4.350 0.001 0.000 0.290 146 T C -1.029 173.650 174.700 -0.034 0.000 1.000 146 T CA -0.548 61.623 62.100 0.118 0.000 0.978 146 T CB 0.507 69.501 68.868 0.210 0.000 0.997 146 T HN 0.185 nan 8.240 nan 0.000 0.443 147 F N 2.088 122.119 119.950 0.136 0.000 2.480 147 F HA 0.663 5.191 4.527 0.001 0.000 0.329 147 F C -0.227 175.692 175.800 0.199 0.000 1.091 147 F CA -1.301 56.780 58.000 0.134 0.000 0.972 147 F CB 1.446 40.481 39.000 0.058 0.000 1.150 147 F HN 0.302 nan 8.300 nan 0.000 0.467 148 L N 4.859 126.318 121.223 0.394 0.000 2.272 148 L HA 0.646 4.987 4.340 0.001 0.000 0.289 148 L C -1.032 175.981 176.870 0.237 0.000 1.032 148 L CA -0.233 54.824 54.840 0.362 0.000 0.810 148 L CB 0.455 42.742 42.059 0.380 0.000 1.205 148 L HN 0.467 nan 8.230 nan 0.000 0.422 149 I N 4.326 125.004 120.570 0.181 0.000 2.465 149 I HA 0.338 4.509 4.170 0.001 0.000 0.291 149 I C -0.584 175.502 176.117 -0.052 0.000 1.014 149 I CA -0.924 60.408 61.300 0.054 0.000 1.093 149 I CB 1.825 39.871 38.000 0.078 0.000 1.267 149 I HN 0.674 nan 8.210 nan 0.000 0.431 150 D N 4.174 124.460 120.400 -0.188 0.000 2.411 150 D HA 0.128 4.768 4.640 0.001 0.000 0.251 150 D C 1.441 177.673 176.300 -0.115 0.000 1.201 150 D CA -0.450 53.403 54.000 -0.246 0.000 0.996 150 D CB 0.719 41.235 40.800 -0.473 0.000 1.101 150 D HN 0.604 nan 8.370 nan 0.000 0.504 151 G N -0.499 108.250 108.800 -0.085 0.000 2.499 151 G HA2 -0.285 3.676 3.960 0.001 0.000 0.221 151 G HA3 -0.285 3.676 3.960 0.001 0.000 0.221 151 G C 0.946 175.828 174.900 -0.029 0.000 1.109 151 G CA 0.385 45.457 45.100 -0.047 0.000 0.749 151 G HN 0.554 nan 8.290 nan 0.000 0.568 152 N N 0.447 119.126 118.700 -0.034 0.000 2.268 152 N HA 0.141 4.882 4.740 0.001 0.000 0.204 152 N C 1.490 176.986 175.510 -0.023 0.000 1.124 152 N CA 0.729 53.766 53.050 -0.022 0.000 0.838 152 N CB 0.523 39.001 38.487 -0.015 0.000 0.994 152 N HN 0.368 nan 8.380 nan 0.000 0.489 153 G N 0.944 109.729 108.800 -0.026 0.000 2.147 153 G HA2 -0.225 3.735 3.960 0.001 0.000 0.244 153 G HA3 -0.225 3.735 3.960 0.001 0.000 0.244 153 G C -0.181 174.707 174.900 -0.019 0.000 1.005 153 G CA -0.260 44.834 45.100 -0.012 0.000 0.713 153 G HN 0.207 nan 8.290 nan 0.000 0.515 154 I N 1.001 121.543 120.570 -0.047 0.000 2.336 154 I HA 0.408 4.579 4.170 0.001 0.000 0.292 154 I C 1.096 177.181 176.117 -0.052 0.000 0.991 154 I CA -1.837 59.435 61.300 -0.048 0.000 1.227 154 I CB 1.193 39.155 38.000 -0.065 0.000 1.366 154 I HN 0.017 nan 8.210 nan 0.000 0.466 155 I N 6.880 127.449 120.570 -0.000 0.000 2.517 155 I HA 0.063 4.234 4.170 0.001 0.000 0.285 155 I C 1.350 177.492 176.117 0.042 0.000 1.106 155 I CA 0.080 61.415 61.300 0.058 0.000 1.402 155 I CB 0.472 38.535 38.000 0.105 0.000 1.399 155 I HN 0.466 nan 8.210 nan 0.000 0.535 156 R N 4.890 125.419 120.500 0.048 0.000 2.344 156 R HA 0.244 4.584 4.340 0.001 0.000 0.209 156 R C -0.708 175.744 176.300 0.254 0.000 0.886 156 R CA 0.063 56.200 56.100 0.061 0.000 1.040 156 R CB 0.481 30.687 30.300 -0.157 0.000 1.114 156 R HN 0.586 nan 8.270 nan 0.000 0.547 157 Y N -0.347 120.010 120.300 0.094 0.000 2.565 157 Y HA 0.399 4.949 4.550 0.001 0.000 0.330 157 Y C -1.347 174.572 175.900 0.031 0.000 1.150 157 Y CA -1.255 56.895 58.100 0.083 0.000 1.055 157 Y CB 1.582 40.106 38.460 0.107 0.000 1.337 157 Y HN -0.218 nan 8.280 nan 0.000 0.457 158 R N 3.681 123.841 120.500 -0.565 0.000 2.514 158 R HA 0.364 4.704 4.340 0.001 0.000 0.296 158 R C -2.218 173.752 176.300 -0.550 0.000 1.012 158 R CA -0.741 54.982 56.100 -0.629 0.000 0.897 158 R CB 0.922 30.817 30.300 -0.675 0.000 1.184 158 R HN 0.864 nan 8.270 nan 0.000 0.440 159 H N 2.767 121.619 119.070 -0.364 0.000 2.595 159 H HA 0.480 5.037 4.556 0.001 0.000 0.313 159 H C -1.110 174.131 175.328 -0.145 0.000 1.023 159 H CA -0.170 55.796 56.048 -0.136 0.000 1.218 159 H CB 1.622 31.451 29.762 0.112 0.000 1.403 159 H HN 0.705 nan 8.280 nan 0.000 0.477 160 A N 4.515 126.990 122.820 -0.576 0.000 2.415 160 A HA 0.644 4.965 4.320 0.001 0.000 0.309 160 A C 0.482 177.752 177.584 -0.524 0.000 1.356 160 A CA 0.478 52.288 52.037 -0.379 0.000 0.998 160 A CB -0.729 18.218 19.000 -0.088 0.000 1.145 160 A HN 1.147 nan 8.150 nan 0.000 0.545 161 G N 2.334 110.922 108.800 -0.353 0.000 2.359 161 G HA2 0.395 4.356 3.960 0.001 0.000 0.314 161 G HA3 0.395 4.356 3.960 0.001 0.000 0.314 161 G C -1.092 173.888 174.900 0.133 0.000 1.364 161 G CA -0.355 44.667 45.100 -0.131 0.000 0.978 161 G HN 1.085 nan 8.290 nan 0.000 0.615 162 D N -0.996 119.527 120.400 0.205 0.000 2.399 162 D HA 0.426 5.067 4.640 0.001 0.000 0.241 162 D C 0.241 176.707 176.300 0.277 0.000 1.133 162 D CA -0.557 53.574 54.000 0.220 0.000 0.890 162 D CB 1.369 42.263 40.800 0.157 0.000 1.201 162 D HN 0.466 nan 8.370 nan 0.000 0.432 163 L N 2.442 123.800 121.223 0.224 0.000 2.260 163 L HA 0.356 4.697 4.340 0.001 0.000 0.289 163 L C -0.916 176.058 176.870 0.174 0.000 1.057 163 L CA -0.090 54.868 54.840 0.195 0.000 0.811 163 L CB -0.050 42.126 42.059 0.195 0.000 1.184 163 L HN 0.722 nan 8.230 nan 0.000 0.429 164 N N 3.501 122.224 118.700 0.039 0.000 2.629 164 N HA 0.641 5.381 4.740 0.001 0.000 0.279 164 N C -2.582 172.714 175.510 -0.356 0.000 1.344 164 N CA -1.858 51.032 53.050 -0.265 0.000 0.789 164 N CB 0.679 39.066 38.487 -0.167 0.000 1.508 164 N HN 0.086 nan 8.380 nan 0.000 0.516 165 P HA -0.181 nan 4.420 nan 0.000 0.216 165 P C 1.212 178.504 177.300 -0.013 0.000 1.150 165 P CA 1.318 64.242 63.100 -0.295 0.000 0.843 165 P CB 0.208 31.714 31.700 -0.323 0.000 0.787 166 R N 0.033 120.496 120.500 -0.063 0.000 2.070 166 R HA -0.111 4.230 4.340 0.001 0.000 0.233 166 R C 1.932 178.227 176.300 -0.009 0.000 1.137 166 R CA 1.688 57.773 56.100 -0.025 0.000 0.945 166 R CB -1.087 29.195 30.300 -0.030 0.000 0.845 166 R HN 0.050 nan 8.270 nan 0.000 0.430 167 V N 0.566 120.470 119.914 -0.017 0.000 2.343 167 V HA -0.280 3.841 4.120 0.001 0.000 0.247 167 V C 2.169 178.268 176.094 0.008 0.000 1.051 167 V CA 1.966 64.226 62.300 -0.066 0.000 1.036 167 V CB -0.794 30.887 31.823 -0.237 0.000 0.654 167 V HN 0.541 nan 8.190 nan 0.000 0.451 168 W N 1.237 122.496 121.300 -0.068 0.000 2.353 168 W HA -0.190 4.471 4.660 0.001 0.000 0.319 168 W C 2.358 178.851 176.519 -0.043 0.000 1.207 168 W CA 2.054 59.383 57.345 -0.027 0.000 1.291 168 W CB -0.168 29.354 29.460 0.104 0.000 1.159 168 W HN 0.334 nan 8.180 nan 0.000 0.478 169 E N 0.217 120.388 120.200 -0.049 0.000 2.033 169 E HA -0.288 4.063 4.350 0.001 0.000 0.199 169 E C 1.958 178.435 176.600 -0.205 0.000 1.011 169 E CA 2.212 58.515 56.400 -0.162 0.000 0.815 169 E CB -0.516 29.170 29.700 -0.023 0.000 0.755 169 E HN 0.442 nan 8.360 nan 0.000 0.451 170 E N -0.070 120.051 120.200 -0.132 0.000 2.158 170 E HA -0.116 4.235 4.350 0.001 0.000 0.191 170 E C 1.736 178.242 176.600 -0.156 0.000 0.982 170 E CA 0.801 57.130 56.400 -0.119 0.000 0.823 170 E CB 0.162 29.824 29.700 -0.062 0.000 0.766 170 E HN 0.200 nan 8.360 nan 0.000 0.468 171 E N -0.291 119.793 120.200 -0.193 0.000 2.306 171 E HA 0.138 4.489 4.350 0.001 0.000 0.201 171 E C 1.761 178.076 176.600 -0.475 0.000 0.874 171 E CA 0.113 56.350 56.400 -0.272 0.000 0.972 171 E CB 0.551 30.165 29.700 -0.144 0.000 0.957 171 E HN 0.081 nan 8.360 nan 0.000 0.492 172 I N 0.391 120.711 120.570 -0.418 0.000 2.810 172 I HA -0.016 4.155 4.170 0.001 0.000 0.262 172 I C 2.224 177.982 176.117 -0.597 0.000 1.131 172 I CA 0.235 61.282 61.300 -0.423 0.000 1.453 172 I CB 0.046 37.996 38.000 -0.083 0.000 1.161 172 I HN -0.064 nan 8.210 nan 0.000 0.444 173 K N 1.814 121.544 120.400 -1.117 0.000 2.059 173 K HA -0.208 4.113 4.320 0.001 0.000 0.212 173 K C -0.648 175.689 176.600 -0.438 0.000 1.050 173 K CA 2.160 57.730 56.287 -1.194 0.000 0.927 173 K CB -0.914 30.835 32.500 -1.251 0.000 0.714 173 K HN 0.130 nan 8.250 nan 0.000 0.447 174 P HA -0.162 nan 4.420 nan 0.000 0.216 174 P C 1.115 178.334 177.300 -0.134 0.000 1.150 174 P CA 1.275 64.258 63.100 -0.194 0.000 0.837 174 P CB 0.055 31.644 31.700 -0.186 0.000 0.786 175 L N -2.234 118.919 121.223 -0.117 0.000 2.095 175 L HA -0.080 4.261 4.340 0.001 0.000 0.204 175 L C 2.546 179.508 176.870 0.154 0.000 1.080 175 L CA 1.093 55.941 54.840 0.013 0.000 0.759 175 L CB -0.991 41.110 42.059 0.070 0.000 0.914 175 L HN 0.170 nan 8.230 nan 0.000 0.439 176 W N 2.074 123.347 121.300 -0.045 0.000 2.338 176 W HA -0.214 4.447 4.660 0.001 0.000 0.304 176 W C 2.038 178.578 176.519 0.036 0.000 1.212 176 W CA 1.918 59.295 57.345 0.054 0.000 1.264 176 W CB -0.053 29.424 29.460 0.028 0.000 1.142 176 W HN 0.274 nan 8.180 nan 0.000 0.512 177 E N 0.255 120.543 120.200 0.147 0.000 2.077 177 E HA -0.269 4.081 4.350 0.001 0.000 0.193 177 E C 2.153 178.699 176.600 -0.089 0.000 0.989 177 E CA 1.534 57.958 56.400 0.041 0.000 0.800 177 E CB -0.512 29.204 29.700 0.027 0.000 0.746 177 E HN 0.247 nan 8.360 nan 0.000 0.452 178 K N 0.781 121.085 120.400 -0.160 0.000 2.009 178 K HA -0.196 4.125 4.320 0.001 0.000 0.210 178 K C 1.891 178.267 176.600 -0.373 0.000 1.049 178 K CA 1.535 57.638 56.287 -0.306 0.000 0.929 178 K CB -0.220 32.000 32.500 -0.466 0.000 0.714 178 K HN 0.145 nan 8.250 nan 0.000 0.440 179 Y N 0.743 120.972 120.300 -0.119 0.000 2.439 179 Y HA -0.050 4.501 4.550 0.001 0.000 0.292 179 Y C 2.565 178.335 175.900 -0.218 0.000 1.130 179 Y CA 0.825 58.835 58.100 -0.150 0.000 1.254 179 Y CB 0.199 38.570 38.460 -0.149 0.000 1.000 179 Y HN 0.125 nan 8.280 nan 0.000 0.554 180 S N -0.169 115.417 115.700 -0.189 0.000 2.387 180 S HA -0.127 4.344 4.470 0.001 0.000 0.226 180 S C 1.881 176.414 174.600 -0.111 0.000 1.026 180 S CA 1.032 59.094 58.200 -0.230 0.000 0.972 180 S CB -0.079 62.953 63.200 -0.279 0.000 0.814 180 S HN 0.397 nan 8.310 nan 0.000 0.477 181 K N 1.073 121.416 120.400 -0.095 0.000 2.062 181 K HA 0.024 4.344 4.320 0.001 0.000 0.205 181 K C 0.843 177.407 176.600 -0.059 0.000 1.051 181 K CA 0.799 57.046 56.287 -0.066 0.000 0.941 181 K CB -0.036 32.423 32.500 -0.069 0.000 0.719 181 K HN 0.358 nan 8.250 nan 0.000 0.440 182 E N -0.082 120.076 120.200 -0.071 0.000 2.424 182 E HA 0.046 4.397 4.350 0.001 0.000 0.237 182 E C 0.235 176.831 176.600 -0.006 0.000 1.381 182 E CA -0.206 56.170 56.400 -0.040 0.000 1.587 182 E CB 0.413 30.080 29.700 -0.055 0.000 1.398 182 E HN 0.293 nan 8.360 nan 0.000 0.439 183 A N -0.003 122.805 122.820 -0.020 0.000 2.442 183 A HA 0.391 4.711 4.320 0.001 0.000 0.158 183 A C 1.012 178.584 177.584 -0.019 0.000 1.759 183 A CA 0.228 52.256 52.037 -0.016 0.000 1.304 183 A CB 0.133 19.116 19.000 -0.029 0.000 1.570 183 A HN 0.314 nan 8.150 nan 0.000 0.440 184 A N 0.000 122.805 122.820 -0.024 0.000 2.254 184 A HA 0.000 4.321 4.320 0.001 0.000 0.244 184 A CA 0.000 52.027 52.037 -0.016 0.000 0.836 184 A CB 0.000 18.990 19.000 -0.016 0.000 0.831 184 A HN 0.000 nan 8.150 nan 0.000 0.486