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 3kmp_1_B DATA FIRST_RESID 10 DATA SEQUENCE TSPAVKRLLG WKQGDEEEKW AEKAVDALVK KLKKKKGAME ELEKALSCPG DATA SEQUENCE QPSNCVTIPR SLDGRLQVSH RKGLPHVIYC RVWRWPDLQS HHELKPLECC DATA SEQUENCE EFPFGSKQKE VCINPYHYKR VES 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 10 T HA 0.000 nan 4.350 nan 0.000 0.228 10 T C 0.000 174.708 174.700 0.013 0.000 1.109 10 T CA 0.000 62.108 62.100 0.013 0.000 1.349 10 T CB 0.000 68.876 68.868 0.013 0.000 0.612 11 S N 2.688 118.397 115.700 0.015 0.000 2.554 11 S HA 0.536 5.007 4.470 0.001 0.000 0.278 11 S C -1.660 172.950 174.600 0.017 0.000 1.242 11 S CA -1.699 56.511 58.200 0.016 0.000 1.051 11 S CB 0.976 64.186 63.200 0.018 0.000 0.986 11 S HN 0.338 nan 8.310 nan 0.000 0.502 12 P HA -0.007 nan 4.420 nan 0.000 0.216 12 P C 1.357 178.672 177.300 0.026 0.000 1.153 12 P CA 1.603 64.713 63.100 0.017 0.000 0.848 12 P CB -0.071 31.639 31.700 0.015 0.000 0.787 13 A N -0.584 122.254 122.820 0.031 0.000 1.902 13 A HA -0.150 4.170 4.320 0.001 0.000 0.217 13 A C 2.356 179.970 177.584 0.050 0.000 1.181 13 A CA 1.804 53.867 52.037 0.043 0.000 0.623 13 A CB -1.704 17.318 19.000 0.037 0.000 0.818 13 A HN 0.032 nan 8.150 nan 0.000 0.443 14 V N 1.386 121.323 119.914 0.039 0.000 2.358 14 V HA -0.284 3.837 4.120 0.001 0.000 0.246 14 V C 2.595 178.713 176.094 0.040 0.000 1.047 14 V CA 2.363 64.688 62.300 0.041 0.000 1.035 14 V CB -0.748 31.093 31.823 0.031 0.000 0.658 14 V HN 0.862 nan 8.190 nan 0.000 0.452 15 K N 0.103 120.519 120.400 0.026 0.000 2.211 15 K HA -0.136 4.184 4.320 0.001 0.000 0.203 15 K C 2.197 178.798 176.600 0.001 0.000 1.050 15 K CA 1.172 57.465 56.287 0.010 0.000 0.945 15 K CB -0.256 32.244 32.500 0.000 0.000 0.732 15 K HN 0.296 nan 8.250 nan 0.000 0.451 16 R N 0.974 121.489 120.500 0.025 0.000 2.062 16 R HA 0.022 4.363 4.340 0.001 0.000 0.231 16 R C 2.482 178.847 176.300 0.109 0.000 1.136 16 R CA 1.459 57.582 56.100 0.039 0.000 0.948 16 R CB -0.506 29.846 30.300 0.087 0.000 0.845 16 R HN 0.196 nan 8.270 nan 0.000 0.430 17 L N 0.832 122.154 121.223 0.164 0.000 2.042 17 L HA -0.219 4.121 4.340 0.001 0.000 0.210 17 L C 2.396 179.387 176.870 0.202 0.000 1.076 17 L CA 1.241 56.228 54.840 0.245 0.000 0.749 17 L CB -0.395 41.751 42.059 0.145 0.000 0.893 17 L HN 0.253 nan 8.230 nan 0.000 0.432 18 L N -0.579 120.699 121.223 0.092 0.000 2.265 18 L HA -0.128 4.212 4.340 0.001 0.000 0.215 18 L C 2.574 179.443 176.870 -0.001 0.000 1.117 18 L CA 0.863 55.734 54.840 0.052 0.000 0.782 18 L CB -0.997 41.076 42.059 0.025 0.000 0.914 18 L HN 0.344 nan 8.230 nan 0.000 0.441 19 G N -0.282 108.463 108.800 -0.091 0.000 2.442 19 G HA2 -0.272 3.689 3.960 0.001 0.000 0.219 19 G HA3 -0.272 3.689 3.960 0.001 0.000 0.219 19 G C 0.954 175.665 174.900 -0.315 0.000 1.141 19 G CA 0.422 45.346 45.100 -0.294 0.000 0.763 19 G HN 0.485 nan 8.290 nan 0.000 0.554 20 W N 0.673 121.977 121.300 0.007 0.000 3.256 20 W HA 0.374 5.034 4.660 0.000 0.000 0.269 20 W C 1.221 177.744 176.519 0.007 0.000 1.310 20 W CA -0.687 56.662 57.345 0.007 0.000 1.673 20 W CB 0.357 29.821 29.460 0.006 0.000 1.115 20 W HN -0.105 nan 8.180 nan 0.000 0.686 21 K N 1.992 122.489 120.400 0.161 0.000 2.448 21 K HA -0.050 4.270 4.320 0.001 0.000 0.278 21 K C 0.417 177.068 176.600 0.085 0.000 1.009 21 K CA 0.221 56.573 56.287 0.109 0.000 0.995 21 K CB 0.577 33.117 32.500 0.065 0.000 0.917 21 K HN -0.180 nan 8.250 nan 0.000 0.481 22 Q N 1.918 121.764 119.800 0.077 0.000 2.295 22 Q HA 0.173 4.514 4.340 0.001 0.000 0.259 22 Q C 0.029 176.054 176.000 0.042 0.000 0.976 22 Q CA -0.001 55.837 55.803 0.059 0.000 0.923 22 Q CB 1.486 30.256 28.738 0.054 0.000 1.185 22 Q HN 0.775 nan 8.270 nan 0.000 0.410 23 G N 2.748 111.569 108.800 0.035 0.000 2.467 23 G HA2 0.263 4.223 3.960 0.001 0.000 0.257 23 G HA3 0.263 4.223 3.960 0.001 0.000 0.257 23 G C -0.158 174.761 174.900 0.031 0.000 1.227 23 G CA -0.473 44.644 45.100 0.028 0.000 0.835 23 G HN 0.618 nan 8.290 nan 0.000 0.556 24 D N 0.391 120.809 120.400 0.028 0.000 2.506 24 D HA 0.173 4.814 4.640 0.001 0.000 0.272 24 D C 1.022 177.345 176.300 0.039 0.000 1.214 24 D CA -0.735 53.282 54.000 0.028 0.000 1.067 24 D CB 0.663 41.474 40.800 0.018 0.000 1.117 24 D HN 0.227 nan 8.370 nan 0.000 0.578 25 E N -0.415 119.806 120.200 0.036 0.000 2.085 25 E HA -0.206 4.145 4.350 0.001 0.000 0.194 25 E C 1.587 178.239 176.600 0.087 0.000 0.994 25 E CA 1.222 57.654 56.400 0.054 0.000 0.801 25 E CB -0.164 29.551 29.700 0.025 0.000 0.743 25 E HN 0.618 nan 8.360 nan 0.000 0.453 26 E N 1.005 121.236 120.200 0.051 0.000 2.077 26 E HA -0.178 4.173 4.350 0.001 0.000 0.193 26 E C 1.963 178.638 176.600 0.124 0.000 0.989 26 E CA 1.525 57.965 56.400 0.067 0.000 0.800 26 E CB -0.072 29.631 29.700 0.004 0.000 0.746 26 E HN 0.350 nan 8.360 nan 0.000 0.452 27 E N -0.017 120.226 120.200 0.071 0.000 2.107 27 E HA -0.165 4.186 4.350 0.001 0.000 0.191 27 E C 1.777 178.409 176.600 0.053 0.000 0.982 27 E CA 0.851 57.280 56.400 0.048 0.000 0.809 27 E CB 0.040 29.754 29.700 0.023 0.000 0.756 27 E HN 0.123 nan 8.360 nan 0.000 0.459 28 K N -0.170 120.272 120.400 0.071 0.000 2.057 28 K HA -0.180 4.140 4.320 0.001 0.000 0.207 28 K C 1.778 178.419 176.600 0.068 0.000 1.049 28 K CA 1.505 57.827 56.287 0.058 0.000 0.931 28 K CB -0.337 32.203 32.500 0.066 0.000 0.714 28 K HN 0.272 nan 8.250 nan 0.000 0.440 29 W N 1.484 122.759 121.300 -0.041 0.000 2.355 29 W HA -0.195 4.465 4.660 -0.000 0.000 0.309 29 W C 2.180 178.652 176.519 -0.079 0.000 1.206 29 W CA 2.057 59.370 57.345 -0.053 0.000 1.284 29 W CB -0.273 29.152 29.460 -0.057 0.000 1.145 29 W HN 0.071 nan 8.180 nan 0.000 0.502 30 A N -0.103 122.758 122.820 0.069 0.000 1.972 30 A HA -0.266 4.054 4.320 0.001 0.000 0.219 30 A C 1.924 179.355 177.584 -0.255 0.000 1.169 30 A CA 1.982 53.926 52.037 -0.154 0.000 0.635 30 A CB -1.004 17.968 19.000 -0.048 0.000 0.810 30 A HN 0.556 nan 8.150 nan 0.000 0.446 31 E N 0.048 120.151 120.200 -0.161 0.000 2.072 31 E HA -0.211 4.140 4.350 0.001 0.000 0.191 31 E C 1.887 178.376 176.600 -0.185 0.000 0.985 31 E CA 1.388 57.710 56.400 -0.131 0.000 0.801 31 E CB -0.106 29.551 29.700 -0.071 0.000 0.750 31 E HN 0.641 nan 8.360 nan 0.000 0.452 32 K N 0.200 120.435 120.400 -0.275 0.000 2.057 32 K HA -0.124 4.196 4.320 0.001 0.000 0.207 32 K C 2.182 178.545 176.600 -0.396 0.000 1.049 32 K CA 1.204 57.297 56.287 -0.324 0.000 0.931 32 K CB -0.173 32.094 32.500 -0.388 0.000 0.714 32 K HN 0.139 nan 8.250 nan 0.000 0.440 33 A N 0.939 123.374 122.820 -0.642 0.000 1.933 33 A HA -0.119 4.201 4.320 0.001 0.000 0.218 33 A C 2.356 179.890 177.584 -0.084 0.000 1.175 33 A CA 1.372 53.092 52.037 -0.528 0.000 0.628 33 A CB -0.582 17.858 19.000 -0.932 0.000 0.814 33 A HN 0.080 nan 8.150 nan 0.000 0.444 34 V N 0.338 120.205 119.914 -0.079 0.000 2.358 34 V HA -0.230 3.891 4.120 0.001 0.000 0.246 34 V C 2.345 178.450 176.094 0.019 0.000 1.047 34 V CA 2.366 64.700 62.300 0.056 0.000 1.035 34 V CB -0.740 31.116 31.823 0.055 0.000 0.658 34 V HN 0.683 nan 8.190 nan 0.000 0.452 35 D N 0.511 120.886 120.400 -0.042 0.000 2.104 35 D HA -0.193 4.447 4.640 0.001 0.000 0.194 35 D C 2.147 178.422 176.300 -0.041 0.000 0.994 35 D CA 1.773 55.747 54.000 -0.043 0.000 0.830 35 D CB -0.204 40.556 40.800 -0.067 0.000 0.959 35 D HN 0.358 nan 8.370 nan 0.000 0.452 36 A N -0.094 122.691 122.820 -0.059 0.000 1.917 36 A HA -0.153 4.167 4.320 0.001 0.000 0.219 36 A C 2.212 179.790 177.584 -0.010 0.000 1.182 36 A CA 1.668 53.682 52.037 -0.038 0.000 0.633 36 A CB -0.901 18.067 19.000 -0.054 0.000 0.819 36 A HN 0.412 nan 8.150 nan 0.000 0.448 37 L N -0.338 120.887 121.223 0.003 0.000 2.109 37 L HA -0.036 4.305 4.340 0.001 0.000 0.207 37 L C 2.311 179.146 176.870 -0.057 0.000 1.086 37 L CA 1.654 56.460 54.840 -0.057 0.000 0.760 37 L CB -0.402 41.518 42.059 -0.231 0.000 0.910 37 L HN 0.125 nan 8.230 nan 0.000 0.437 38 V N -0.074 119.821 119.914 -0.031 0.000 2.343 38 V HA -0.304 3.817 4.120 0.001 0.000 0.247 38 V C 2.565 178.640 176.094 -0.032 0.000 1.051 38 V CA 2.026 64.308 62.300 -0.030 0.000 1.036 38 V CB -0.748 31.067 31.823 -0.014 0.000 0.654 38 V HN 0.461 nan 8.190 nan 0.000 0.451 39 K N 0.174 120.557 120.400 -0.028 0.000 2.074 39 K HA -0.224 4.097 4.320 0.001 0.000 0.209 39 K C 2.192 178.775 176.600 -0.028 0.000 1.048 39 K CA 1.633 57.904 56.287 -0.026 0.000 0.926 39 K CB -0.232 32.254 32.500 -0.024 0.000 0.713 39 K HN 0.487 nan 8.250 nan 0.000 0.444 40 K N 0.586 120.968 120.400 -0.030 0.000 2.062 40 K HA -0.046 4.274 4.320 0.001 0.000 0.205 40 K C 2.099 178.673 176.600 -0.042 0.000 1.051 40 K CA 0.970 57.238 56.287 -0.033 0.000 0.941 40 K CB -0.049 32.433 32.500 -0.030 0.000 0.719 40 K HN 0.112 nan 8.250 nan 0.000 0.440 41 L N 1.086 122.278 121.223 -0.051 0.000 2.179 41 L HA -0.074 4.267 4.340 0.001 0.000 0.208 41 L C 2.117 178.957 176.870 -0.049 0.000 1.096 41 L CA 0.886 55.691 54.840 -0.059 0.000 0.779 41 L CB -0.315 41.699 42.059 -0.074 0.000 0.922 41 L HN 0.112 nan 8.230 nan 0.000 0.443 42 K N 0.854 121.229 120.400 -0.041 0.000 2.160 42 K HA -0.193 4.127 4.320 0.001 0.000 0.206 42 K C 1.748 178.329 176.600 -0.033 0.000 1.047 42 K CA 1.344 57.610 56.287 -0.035 0.000 0.930 42 K CB -0.099 32.384 32.500 -0.029 0.000 0.720 42 K HN 0.292 nan 8.250 nan 0.000 0.450 43 K N 0.876 121.257 120.400 -0.033 0.000 2.555 43 K HA -0.017 4.303 4.320 0.001 0.000 0.193 43 K C -0.227 176.353 176.600 -0.033 0.000 1.032 43 K CA 0.655 56.924 56.287 -0.030 0.000 1.004 43 K CB 0.157 32.640 32.500 -0.028 0.000 0.804 43 K HN 0.042 nan 8.250 nan 0.000 0.496 44 K N 1.244 121.621 120.400 -0.038 0.000 2.545 44 K HA 0.231 4.552 4.320 0.001 0.000 0.252 44 K C -0.880 175.697 176.600 -0.038 0.000 0.948 44 K CA -0.830 55.433 56.287 -0.040 0.000 0.827 44 K CB 1.685 34.155 32.500 -0.050 0.000 1.128 44 K HN -0.257 nan 8.250 nan 0.000 0.429 45 K N 1.107 121.488 120.400 -0.032 0.000 2.412 45 K HA 0.097 4.417 4.320 0.001 0.000 0.281 45 K C 1.136 177.718 176.600 -0.031 0.000 1.027 45 K CA 0.931 57.200 56.287 -0.029 0.000 0.989 45 K CB 0.956 33.443 32.500 -0.023 0.000 0.935 45 K HN 0.977 nan 8.250 nan 0.000 0.475 46 G N 1.841 110.620 108.800 -0.034 0.000 2.284 46 G HA2 -0.379 3.581 3.960 0.001 0.000 0.230 46 G HA3 -0.379 3.581 3.960 0.001 0.000 0.230 46 G C 1.130 176.002 174.900 -0.048 0.000 1.021 46 G CA 0.708 45.786 45.100 -0.036 0.000 0.619 46 G HN 0.635 nan 8.290 nan 0.000 0.510 47 A N 0.575 123.363 122.820 -0.053 0.000 1.845 47 A HA 0.159 4.479 4.320 0.001 0.000 0.215 47 A C 2.469 180.003 177.584 -0.083 0.000 1.195 47 A CA 2.764 54.760 52.037 -0.068 0.000 0.616 47 A CB -0.468 18.490 19.000 -0.070 0.000 0.832 47 A HN 0.456 nan 8.150 nan 0.000 0.443 48 M N -0.545 119.009 119.600 -0.077 0.000 2.108 48 M HA -0.181 4.300 4.480 0.001 0.000 0.261 48 M C 1.942 178.187 176.300 -0.092 0.000 1.066 48 M CA 1.923 57.172 55.300 -0.085 0.000 1.107 48 M CB -1.516 31.044 32.600 -0.066 0.000 1.356 48 M HN 0.493 nan 8.290 nan 0.000 0.406 49 E N 0.011 120.166 120.200 -0.074 0.000 2.051 49 E HA -0.204 4.146 4.350 0.001 0.000 0.192 49 E C 1.928 178.477 176.600 -0.084 0.000 0.991 49 E CA 1.348 57.705 56.400 -0.071 0.000 0.799 49 E CB -0.296 29.372 29.700 -0.054 0.000 0.748 49 E HN 0.418 nan 8.360 nan 0.000 0.449 50 E N 0.421 120.573 120.200 -0.081 0.000 2.051 50 E HA -0.163 4.187 4.350 0.001 0.000 0.192 50 E C 1.847 178.375 176.600 -0.119 0.000 0.991 50 E CA 0.684 57.033 56.400 -0.084 0.000 0.799 50 E CB -0.273 29.386 29.700 -0.069 0.000 0.748 50 E HN 0.215 nan 8.360 nan 0.000 0.449 51 L N 0.963 122.097 121.223 -0.149 0.000 2.046 51 L HA -0.115 4.225 4.340 0.001 0.000 0.208 51 L C 2.148 178.870 176.870 -0.246 0.000 1.077 51 L CA 2.114 56.825 54.840 -0.216 0.000 0.747 51 L CB -0.556 41.346 42.059 -0.261 0.000 0.896 51 L HN 0.216 nan 8.230 nan 0.000 0.432 52 E N -0.688 119.392 120.200 -0.199 0.000 2.106 52 E HA -0.240 4.110 4.350 0.001 0.000 0.192 52 E C 2.116 178.624 176.600 -0.155 0.000 0.984 52 E CA 1.173 57.464 56.400 -0.183 0.000 0.806 52 E CB 0.037 29.658 29.700 -0.131 0.000 0.750 52 E HN 0.498 nan 8.360 nan 0.000 0.458 53 K N 0.037 120.360 120.400 -0.129 0.000 2.032 53 K HA -0.152 4.168 4.320 0.001 0.000 0.209 53 K C 2.133 178.648 176.600 -0.141 0.000 1.048 53 K CA 1.270 57.489 56.287 -0.114 0.000 0.927 53 K CB -0.169 32.278 32.500 -0.088 0.000 0.712 53 K HN 0.094 nan 8.250 nan 0.000 0.441 54 A N 1.198 123.930 122.820 -0.145 0.000 1.933 54 A HA -0.119 4.202 4.320 0.001 0.000 0.218 54 A C 2.093 179.545 177.584 -0.219 0.000 1.175 54 A CA 1.287 53.232 52.037 -0.154 0.000 0.628 54 A CB -0.575 18.389 19.000 -0.059 0.000 0.814 54 A HN 0.166 nan 8.150 nan 0.000 0.444 55 L N 0.133 121.253 121.223 -0.170 0.000 2.179 55 L HA -0.101 4.239 4.340 0.001 0.000 0.208 55 L C 2.822 179.608 176.870 -0.140 0.000 1.096 55 L CA 1.414 56.179 54.840 -0.125 0.000 0.779 55 L CB -0.292 41.576 42.059 -0.318 0.000 0.922 55 L HN 0.599 nan 8.230 nan 0.000 0.443 56 S N -1.733 113.873 115.700 -0.157 0.000 2.456 56 S HA -0.011 4.460 4.470 0.001 0.000 0.224 56 S C 0.963 175.484 174.600 -0.131 0.000 1.035 56 S CA -0.268 57.861 58.200 -0.119 0.000 0.940 56 S CB -0.234 62.907 63.200 -0.099 0.000 0.799 56 S HN 0.370 nan 8.310 nan 0.000 0.508 57 C N 3.189 122.386 119.300 -0.172 0.000 2.955 57 C HA 0.547 5.008 4.460 0.001 0.000 0.262 57 C C -1.783 173.046 174.990 -0.267 0.000 1.279 57 C CA -1.422 57.495 59.018 -0.168 0.000 1.615 57 C CB 0.128 27.797 27.740 -0.119 0.000 1.755 57 C HN 0.356 nan 8.230 nan 0.000 0.452 58 P HA -0.094 nan 4.420 nan 0.000 0.216 58 P C 1.820 178.920 177.300 -0.334 0.000 1.150 58 P CA 1.754 64.468 63.100 -0.643 0.000 0.837 58 P CB 0.144 31.523 31.700 -0.534 0.000 0.786 59 G N -0.653 108.042 108.800 -0.175 0.000 2.432 59 G HA2 -0.197 3.764 3.960 0.001 0.000 0.219 59 G HA3 -0.197 3.764 3.960 0.001 0.000 0.219 59 G C 0.552 175.409 174.900 -0.071 0.000 1.135 59 G CA 0.363 45.411 45.100 -0.087 0.000 0.767 59 G HN 0.361 nan 8.290 nan 0.000 0.550 60 Q N 1.241 120.987 119.800 -0.090 0.000 2.296 60 Q HA 0.333 4.673 4.340 0.001 0.000 0.257 60 Q C -2.446 173.524 176.000 -0.049 0.000 0.942 60 Q CA -2.074 53.694 55.803 -0.059 0.000 0.939 60 Q CB 1.287 29.990 28.738 -0.059 0.000 1.198 60 Q HN 0.054 nan 8.270 nan 0.000 0.429 61 P HA -0.120 nan 4.420 nan 0.000 0.264 61 P C -0.941 176.381 177.300 0.036 0.000 1.173 61 P CA 0.479 63.594 63.100 0.025 0.000 0.761 61 P CB 0.590 32.302 31.700 0.019 0.000 0.794 62 S N 1.245 117.009 115.700 0.106 0.000 2.661 62 S HA 0.527 4.998 4.470 0.001 0.000 0.285 62 S C -0.466 174.257 174.600 0.205 0.000 1.138 62 S CA -1.033 57.222 58.200 0.092 0.000 0.855 62 S CB 1.329 64.541 63.200 0.020 0.000 1.136 62 S HN 0.217 nan 8.310 nan 0.000 0.484 63 N N -0.239 118.522 118.700 0.101 0.000 2.408 63 N HA 0.358 5.099 4.740 0.001 0.000 0.260 63 N C -0.301 175.242 175.510 0.055 0.000 1.242 63 N CA -0.492 52.646 53.050 0.146 0.000 0.959 63 N CB 0.479 39.017 38.487 0.084 0.000 1.201 63 N HN 0.699 nan 8.380 nan 0.000 0.511 64 C N 0.627 120.071 119.300 0.240 0.000 2.657 64 C HA 0.174 4.635 4.460 0.001 0.000 0.420 64 C C 0.519 175.517 174.990 0.012 0.000 1.323 64 C CA -0.349 58.758 59.018 0.149 0.000 1.894 64 C CB -0.614 27.393 27.740 0.444 0.000 2.681 64 C HN 0.244 nan 8.230 nan 0.000 0.613 65 V N 4.368 124.254 119.914 -0.046 0.000 2.380 65 V HA 0.460 4.581 4.120 0.001 0.000 0.286 65 V C 0.281 176.356 176.094 -0.030 0.000 1.015 65 V CA -0.235 62.029 62.300 -0.060 0.000 0.834 65 V CB 1.491 33.253 31.823 -0.100 0.000 1.009 65 V HN 1.044 nan 8.190 nan 0.000 0.428 66 T N 3.263 117.774 114.554 -0.072 0.000 2.940 66 T HA 0.895 5.245 4.350 0.001 0.000 0.288 66 T C -0.433 174.224 174.700 -0.071 0.000 1.033 66 T CA -0.686 61.368 62.100 -0.077 0.000 1.033 66 T CB 2.212 70.932 68.868 -0.247 0.000 1.079 66 T HN 0.622 nan 8.240 nan 0.000 0.496 67 I N -1.971 118.584 120.570 -0.024 0.000 3.002 67 I HA 0.719 4.890 4.170 0.001 0.000 0.310 67 I C -3.106 173.007 176.117 -0.006 0.000 1.087 67 I CA -3.624 57.668 61.300 -0.015 0.000 1.017 67 I CB 1.889 39.904 38.000 0.025 0.000 1.226 67 I HN 0.317 nan 8.210 nan 0.000 0.443 68 P HA 0.061 nan 4.420 nan 0.000 0.265 68 P C -1.088 176.234 177.300 0.035 0.000 1.187 68 P CA -0.034 63.066 63.100 0.001 0.000 0.766 68 P CB 0.416 32.117 31.700 0.002 0.000 0.820 69 R N 2.213 122.734 120.500 0.034 0.000 2.368 69 R HA 0.373 4.713 4.340 0.001 0.000 0.302 69 R C 0.174 176.500 176.300 0.042 0.000 1.002 69 R CA -0.334 55.798 56.100 0.053 0.000 0.929 69 R CB 0.675 30.994 30.300 0.031 0.000 1.073 69 R HN 0.608 nan 8.270 nan 0.000 0.464 70 S N 3.335 119.071 115.700 0.060 0.000 2.645 70 S HA 0.152 4.623 4.470 0.001 0.000 0.266 70 S C 1.679 176.298 174.600 0.031 0.000 1.258 70 S CA -0.862 57.366 58.200 0.047 0.000 0.990 70 S CB 0.799 64.036 63.200 0.062 0.000 0.967 70 S HN 0.659 nan 8.310 nan 0.000 0.556 71 L N 0.630 121.868 121.223 0.024 0.000 2.042 71 L HA -0.116 4.224 4.340 0.001 0.000 0.210 71 L C 2.218 179.096 176.870 0.013 0.000 1.076 71 L CA 1.910 56.758 54.840 0.013 0.000 0.749 71 L CB -0.733 41.334 42.059 0.014 0.000 0.893 71 L HN 0.857 nan 8.230 nan 0.000 0.432 72 D N -1.280 119.139 120.400 0.031 0.000 2.350 72 D HA 0.043 4.684 4.640 0.001 0.000 0.213 72 D C 1.508 177.853 176.300 0.074 0.000 1.031 72 D CA 0.900 54.923 54.000 0.040 0.000 0.861 72 D CB 0.539 41.366 40.800 0.044 0.000 0.926 72 D HN 0.327 nan 8.370 nan 0.000 0.520 73 G N 0.447 109.303 108.800 0.092 0.000 2.299 73 G HA2 -0.305 3.656 3.960 0.001 0.000 0.237 73 G HA3 -0.305 3.656 3.960 0.001 0.000 0.237 73 G C 0.522 175.572 174.900 0.249 0.000 1.027 73 G CA 0.026 45.249 45.100 0.205 0.000 0.619 73 G HN 0.454 nan 8.290 nan 0.000 0.513 74 R N -0.108 120.484 120.500 0.154 0.000 2.738 74 R HA 0.562 4.902 4.340 0.001 0.000 0.268 74 R C -0.292 176.073 176.300 0.108 0.000 1.062 74 R CA -0.034 56.134 56.100 0.114 0.000 1.158 74 R CB 0.751 31.096 30.300 0.074 0.000 1.046 74 R HN 0.376 nan 8.270 nan 0.000 0.493 75 L N 0.646 121.928 121.223 0.098 0.000 2.381 75 L HA 0.291 4.631 4.340 0.001 0.000 0.268 75 L C -1.007 175.921 176.870 0.097 0.000 0.997 75 L CA -0.271 54.629 54.840 0.099 0.000 0.818 75 L CB 1.996 44.125 42.059 0.118 0.000 1.310 75 L HN 0.531 nan 8.230 nan 0.000 0.416 76 Q N 3.191 123.041 119.800 0.083 0.000 2.316 76 Q HA 0.724 5.064 4.340 0.001 0.000 0.264 76 Q C -1.960 174.081 176.000 0.069 0.000 0.987 76 Q CA -0.720 55.137 55.803 0.090 0.000 0.852 76 Q CB 1.988 30.763 28.738 0.062 0.000 1.287 76 Q HN 0.624 nan 8.270 nan 0.000 0.448 77 V N 3.096 123.088 119.914 0.130 0.000 2.482 77 V HA 0.215 4.336 4.120 0.001 0.000 0.295 77 V C -0.136 176.017 176.094 0.099 0.000 1.026 77 V CA -0.501 61.805 62.300 0.010 0.000 0.856 77 V CB 1.497 33.184 31.823 -0.227 0.000 1.001 77 V HN 0.992 nan 8.190 nan 0.000 0.424 78 S N 5.743 121.372 115.700 -0.118 0.000 3.405 78 S HA -0.237 4.234 4.470 0.001 0.000 0.373 78 S C 1.017 175.561 174.600 -0.095 0.000 0.939 78 S CA 1.375 59.426 58.200 -0.247 0.000 1.295 78 S CB -1.192 62.003 63.200 -0.008 0.000 0.919 78 S HN 1.425 nan 8.310 nan 0.000 0.535 79 H N -2.339 116.815 119.070 0.141 0.000 3.641 79 H HA -0.154 4.403 4.556 0.002 0.000 0.193 79 H C 0.405 175.787 175.328 0.090 0.000 1.013 79 H CA 1.723 57.830 56.048 0.098 0.000 1.212 79 H CB -1.358 28.446 29.762 0.070 0.000 1.089 79 H HN 0.736 nan 8.280 nan 0.000 0.339 80 R N 1.523 122.157 120.500 0.224 0.000 2.393 80 R HA 0.497 4.837 4.340 0.001 0.000 0.310 80 R C 0.130 176.503 176.300 0.122 0.000 0.968 80 R CA -0.548 55.605 56.100 0.088 0.000 0.867 80 R CB 1.785 31.993 30.300 -0.154 0.000 1.124 80 R HN 0.066 nan 8.270 nan 0.000 0.450 81 K N 1.040 121.459 120.400 0.032 0.000 2.206 81 K HA 0.547 4.868 4.320 0.001 0.000 0.264 81 K C -0.228 176.370 176.600 -0.003 0.000 0.967 81 K CA -0.521 55.792 56.287 0.044 0.000 0.844 81 K CB 2.219 34.741 32.500 0.037 0.000 1.099 81 K HN 0.756 nan 8.250 nan 0.000 0.441 82 G N 1.776 110.590 108.800 0.024 0.000 2.788 82 G HA2 0.497 4.458 3.960 0.001 0.000 0.293 82 G HA3 0.497 4.458 3.960 0.001 0.000 0.293 82 G C -1.444 173.444 174.900 -0.019 0.000 1.392 82 G CA -0.906 44.176 45.100 -0.030 0.000 0.810 82 G HN 0.372 nan 8.290 nan 0.000 0.508 83 L N 1.126 122.293 121.223 -0.093 0.000 2.289 83 L HA 0.317 4.657 4.340 0.001 0.000 0.285 83 L C -1.517 175.319 176.870 -0.057 0.000 1.049 83 L CA -1.807 52.969 54.840 -0.106 0.000 0.804 83 L CB 2.409 44.264 42.059 -0.341 0.000 1.195 83 L HN 0.317 nan 8.230 nan 0.000 0.428 84 P HA -0.221 nan 4.420 nan 0.000 0.214 84 P C 1.381 178.812 177.300 0.218 0.000 1.163 84 P CA 1.536 64.753 63.100 0.197 0.000 0.889 84 P CB -0.110 31.777 31.700 0.312 0.000 0.790 85 H N -1.012 118.027 119.070 -0.052 0.000 2.387 85 H HA -0.026 4.530 4.556 0.001 0.000 0.299 85 H C 1.731 176.934 175.328 -0.208 0.000 1.090 85 H CA 1.158 57.110 56.048 -0.160 0.000 1.332 85 H CB -1.656 27.796 29.762 -0.517 0.000 1.386 85 H HN -0.033 nan 8.280 nan 0.000 0.516 86 V N 1.471 120.947 119.914 -0.730 0.000 2.358 86 V HA -0.187 3.933 4.120 0.001 0.000 0.246 86 V C 2.982 178.904 176.094 -0.287 0.000 1.047 86 V CA 1.625 63.600 62.300 -0.542 0.000 1.035 86 V CB -0.604 30.904 31.823 -0.526 0.000 0.658 86 V HN 0.241 nan 8.190 nan 0.000 0.452 87 I N -0.979 119.416 120.570 -0.292 0.000 2.099 87 I HA -0.299 3.872 4.170 0.001 0.000 0.239 87 I C 2.362 178.201 176.117 -0.463 0.000 1.066 87 I CA 2.138 63.216 61.300 -0.370 0.000 1.324 87 I CB -0.388 37.296 38.000 -0.526 0.000 1.037 87 I HN 0.272 nan 8.210 nan 0.000 0.401 88 Y N -0.896 119.360 120.300 -0.074 0.000 2.457 88 Y HA -0.164 4.387 4.550 0.001 0.000 0.292 88 Y C 2.662 178.546 175.900 -0.027 0.000 1.125 88 Y CA 0.478 58.522 58.100 -0.093 0.000 1.254 88 Y CB -0.513 38.050 38.460 0.171 0.000 1.012 88 Y HN 0.259 nan 8.280 nan 0.000 0.555 89 C N -0.191 119.150 119.300 0.068 0.000 2.440 89 C HA -0.121 4.339 4.460 0.001 0.000 0.278 89 C C 2.690 177.662 174.990 -0.030 0.000 1.295 89 C CA 0.733 59.768 59.018 0.029 0.000 1.738 89 C CB -0.853 26.974 27.740 0.144 0.000 1.987 89 C HN 0.492 nan 8.230 nan 0.000 0.492 90 R N 0.326 120.795 120.500 -0.051 0.000 2.091 90 R HA -0.120 4.220 4.340 0.001 0.000 0.238 90 R C 2.082 178.291 176.300 -0.151 0.000 1.136 90 R CA 1.387 57.449 56.100 -0.063 0.000 0.959 90 R CB -0.550 29.701 30.300 -0.082 0.000 0.856 90 R HN 0.420 nan 8.270 nan 0.000 0.437 91 V N -0.491 119.248 119.914 -0.291 0.000 2.261 91 V HA -0.222 3.899 4.120 0.001 0.000 0.246 91 V C 1.696 177.515 176.094 -0.460 0.000 1.047 91 V CA 1.454 63.445 62.300 -0.515 0.000 1.015 91 V CB -0.318 30.901 31.823 -1.006 0.000 0.642 91 V HN 0.480 nan 8.190 nan 0.000 0.446 92 W N -0.670 120.574 121.300 -0.092 0.000 3.220 92 W HA 0.304 4.965 4.660 0.002 0.000 0.328 92 W C 2.088 178.421 176.519 -0.309 0.000 1.205 92 W CA -0.105 57.152 57.345 -0.145 0.000 1.773 92 W CB -0.050 29.344 29.460 -0.109 0.000 1.086 92 W HN 0.283 nan 8.180 nan 0.000 0.622 93 R N -1.891 118.433 120.500 -0.293 0.000 4.126 93 R HA 0.089 4.430 4.340 0.001 0.000 0.128 93 R C 0.076 175.964 176.300 -0.686 0.000 0.687 93 R CA 0.265 55.913 56.100 -0.754 0.000 1.049 93 R CB 0.297 29.633 30.300 -1.607 0.000 1.559 93 R HN -0.168 nan 8.270 nan 0.000 0.455 94 W N 2.684 123.975 121.300 -0.016 0.000 2.453 94 W HA 0.364 5.025 4.660 0.000 0.000 0.298 94 W C -2.495 173.997 176.519 -0.046 0.000 0.983 94 W CA -2.322 55.009 57.345 -0.025 0.000 1.600 94 W CB 0.867 30.309 29.460 -0.031 0.000 1.430 94 W HN 0.038 nan 8.180 nan 0.000 0.422 95 P HA -0.179 nan 4.420 nan 0.000 0.221 95 P C 1.166 178.490 177.300 0.040 0.000 1.145 95 P CA 1.841 64.962 63.100 0.035 0.000 0.795 95 P CB 0.254 31.963 31.700 0.015 0.000 0.775 96 D N -1.605 118.840 120.400 0.075 0.000 2.340 96 D HA 0.007 4.647 4.640 0.001 0.000 0.217 96 D C 0.570 176.883 176.300 0.021 0.000 1.081 96 D CA -0.336 53.685 54.000 0.035 0.000 0.842 96 D CB -0.500 40.321 40.800 0.036 0.000 0.934 96 D HN 0.061 nan 8.370 nan 0.000 0.511 97 L N 1.632 122.888 121.223 0.056 0.000 2.578 97 L HA -0.088 4.252 4.340 0.001 0.000 0.279 97 L C 1.347 178.186 176.870 -0.052 0.000 1.227 97 L CA 0.502 55.346 54.840 0.007 0.000 0.900 97 L CB 0.793 42.892 42.059 0.066 0.000 1.144 97 L HN -0.142 nan 8.230 nan 0.000 0.496 98 Q N 2.518 122.271 119.800 -0.078 0.000 2.084 98 Q HA 0.169 4.509 4.340 0.001 0.000 0.194 98 Q C 0.458 176.401 176.000 -0.094 0.000 0.969 98 Q CA 1.197 56.953 55.803 -0.078 0.000 0.829 98 Q CB 0.062 28.759 28.738 -0.069 0.000 0.904 98 Q HN 0.895 nan 8.270 nan 0.000 0.464 99 S N -1.286 114.341 115.700 -0.122 0.000 2.727 99 S HA 0.198 4.669 4.470 0.001 0.000 0.278 99 S C 0.658 175.118 174.600 -0.234 0.000 1.186 99 S CA -0.296 57.808 58.200 -0.160 0.000 0.836 99 S CB 0.209 63.319 63.200 -0.150 0.000 1.186 99 S HN 0.424 nan 8.310 nan 0.000 0.499 100 H N 0.324 119.204 119.070 -0.318 0.000 2.518 100 H HA -0.020 4.536 4.556 0.001 0.000 0.289 100 H C 1.108 176.330 175.328 -0.176 0.000 1.051 100 H CA 1.621 57.483 56.048 -0.310 0.000 1.280 100 H CB -0.739 28.847 29.762 -0.293 0.000 1.380 100 H HN 0.703 nan 8.280 nan 0.000 0.566 101 H N 1.225 119.948 119.070 -0.579 0.000 2.521 101 H HA 0.027 4.583 4.556 0.001 0.000 0.286 101 H C 1.030 176.248 175.328 -0.183 0.000 1.034 101 H CA 0.797 56.627 56.048 -0.362 0.000 1.278 101 H CB 0.246 29.800 29.762 -0.347 0.000 1.386 101 H HN 0.635 nan 8.280 nan 0.000 0.567 102 E N 0.397 120.541 120.200 -0.093 0.000 2.444 102 E HA 0.178 4.528 4.350 0.001 0.000 0.191 102 E C -0.152 176.360 176.600 -0.146 0.000 1.041 102 E CA -0.046 56.281 56.400 -0.123 0.000 0.883 102 E CB 0.551 30.152 29.700 -0.166 0.000 1.024 102 E HN 0.255 nan 8.360 nan 0.000 0.470 103 L N 0.927 122.116 121.223 -0.057 0.000 2.386 103 L HA 0.455 4.795 4.340 0.001 0.000 0.271 103 L C -0.355 176.616 176.870 0.168 0.000 0.993 103 L CA -0.614 54.243 54.840 0.028 0.000 0.819 103 L CB 2.119 44.195 42.059 0.029 0.000 1.294 103 L HN -0.221 nan 8.230 nan 0.000 0.414 104 K N 3.682 124.206 120.400 0.207 0.000 2.371 104 K HA 0.546 4.866 4.320 0.001 0.000 0.251 104 K C -2.643 174.147 176.600 0.317 0.000 0.934 104 K CA -1.704 54.726 56.287 0.238 0.000 0.798 104 K CB 2.778 35.358 32.500 0.134 0.000 1.204 104 K HN 0.220 nan 8.250 nan 0.000 0.427 105 P HA 0.160 nan 4.420 nan 0.000 0.279 105 P C -0.488 176.804 177.300 -0.013 0.000 1.239 105 P CA -0.310 62.820 63.100 0.050 0.000 0.789 105 P CB 0.760 32.472 31.700 0.021 0.000 0.933 106 L N 2.370 123.538 121.223 -0.091 0.000 2.453 106 L HA 0.091 4.431 4.340 0.001 0.000 0.261 106 L C 1.832 178.630 176.870 -0.120 0.000 1.179 106 L CA -0.237 54.559 54.840 -0.074 0.000 0.813 106 L CB -0.018 41.994 42.059 -0.079 0.000 1.110 106 L HN 0.320 nan 8.230 nan 0.000 0.466 107 E N 0.478 120.625 120.200 -0.088 0.000 2.150 107 E HA -0.159 4.192 4.350 0.001 0.000 0.193 107 E C 1.938 178.455 176.600 -0.139 0.000 0.985 107 E CA 1.326 57.671 56.400 -0.091 0.000 0.814 107 E CB -0.306 29.359 29.700 -0.058 0.000 0.752 107 E HN 0.835 nan 8.360 nan 0.000 0.466 108 C N -0.521 118.668 119.300 -0.184 0.000 2.437 108 C HA 0.095 4.555 4.460 0.001 0.000 0.283 108 C C 1.468 176.249 174.990 -0.349 0.000 1.424 108 C CA -1.328 57.544 59.018 -0.243 0.000 1.782 108 C CB -1.328 26.252 27.740 -0.266 0.000 1.833 108 C HN 0.395 nan 8.230 nan 0.000 0.532 109 C N 2.712 121.784 119.300 -0.381 0.000 2.482 109 C HA 0.378 4.838 4.460 0.001 0.000 0.378 109 C C 1.539 176.421 174.990 -0.179 0.000 1.284 109 C CA 0.090 58.936 59.018 -0.287 0.000 1.826 109 C CB -0.384 27.213 27.740 -0.239 0.000 2.473 109 C HN 0.668 nan 8.230 nan 0.000 0.562 110 E N 2.429 122.522 120.200 -0.178 0.000 2.479 110 E HA 0.243 4.594 4.350 0.001 0.000 0.193 110 E C -0.182 175.937 176.600 -0.802 0.000 1.049 110 E CA 0.549 56.674 56.400 -0.460 0.000 0.870 110 E CB 0.008 29.389 29.700 -0.532 0.000 0.944 110 E HN 0.765 nan 8.360 nan 0.000 0.492 111 F N -0.007 119.970 119.950 0.045 0.000 2.619 111 F HA 0.367 4.895 4.527 0.001 0.000 0.382 111 F C -2.250 173.601 175.800 0.084 0.000 1.466 111 F CA -2.196 55.837 58.000 0.055 0.000 1.137 111 F CB 0.970 40.012 39.000 0.069 0.000 1.205 111 F HN -0.164 nan 8.300 nan 0.000 0.525 112 P HA 0.036 nan 4.420 nan 0.000 0.272 112 P C 1.219 178.658 177.300 0.231 0.000 1.223 112 P CA -0.170 63.044 63.100 0.189 0.000 0.784 112 P CB 0.915 32.657 31.700 0.071 0.000 0.923 113 F N 2.443 122.467 119.950 0.123 0.000 2.045 113 F HA -0.293 4.235 4.527 0.000 0.000 0.297 113 F C 2.269 178.041 175.800 -0.048 0.000 1.114 113 F CA 2.698 60.617 58.000 -0.136 0.000 1.207 113 F CB -0.976 37.573 39.000 -0.753 0.000 0.964 113 F HN 0.412 nan 8.300 nan 0.000 0.486 114 G N -0.990 107.783 108.800 -0.044 0.000 2.462 114 G HA2 -0.310 3.650 3.960 0.001 0.000 0.220 114 G HA3 -0.310 3.650 3.960 0.001 0.000 0.220 114 G C 1.569 176.377 174.900 -0.154 0.000 1.121 114 G CA 1.001 46.018 45.100 -0.138 0.000 0.758 114 G HN 0.556 nan 8.290 nan 0.000 0.559 115 S N 0.027 115.674 115.700 -0.087 0.000 2.547 115 S HA 0.029 4.500 4.470 0.001 0.000 0.235 115 S C 1.076 175.628 174.600 -0.079 0.000 0.980 115 S CA 0.857 59.022 58.200 -0.059 0.000 0.941 115 S CB -0.216 62.969 63.200 -0.024 0.000 0.763 115 S HN 0.489 nan 8.310 nan 0.000 0.532 116 K N 1.164 121.469 120.400 -0.158 0.000 3.451 116 K HA -0.204 4.117 4.320 0.001 0.000 0.273 116 K C -0.232 176.337 176.600 -0.052 0.000 0.944 116 K CA 0.580 56.777 56.287 -0.149 0.000 0.734 116 K CB -1.524 30.889 32.500 -0.145 0.000 1.437 116 K HN 0.689 nan 8.250 nan 0.000 0.454 117 Q N 0.046 119.847 119.800 0.002 0.000 2.207 117 Q HA 0.283 4.624 4.340 0.001 0.000 0.237 117 Q C 1.084 177.112 176.000 0.047 0.000 0.998 117 Q CA -0.936 54.902 55.803 0.059 0.000 0.951 117 Q CB 0.851 29.688 28.738 0.166 0.000 1.213 117 Q HN 0.073 nan 8.270 nan 0.000 0.499 118 K N 0.449 120.880 120.400 0.052 0.000 2.044 118 K HA -0.124 4.196 4.320 0.001 0.000 0.210 118 K C 0.092 176.693 176.600 0.001 0.000 1.049 118 K CA 1.289 57.588 56.287 0.021 0.000 0.927 118 K CB 0.191 32.699 32.500 0.014 0.000 0.713 118 K HN 0.411 nan 8.250 nan 0.000 0.443 119 E N 0.484 120.676 120.200 -0.014 0.000 2.214 119 E HA 0.230 4.581 4.350 0.001 0.000 0.274 119 E C -1.147 175.474 176.600 0.035 0.000 0.977 119 E CA -0.406 55.939 56.400 -0.092 0.000 0.827 119 E CB 2.222 31.680 29.700 -0.403 0.000 1.130 119 E HN -0.165 nan 8.360 nan 0.000 0.394 120 V N 1.872 121.822 119.914 0.059 0.000 2.588 120 V HA 0.256 4.376 4.120 0.001 0.000 0.304 120 V C -0.648 175.570 176.094 0.207 0.000 1.042 120 V CA -0.777 61.631 62.300 0.179 0.000 0.877 120 V CB 1.682 33.629 31.823 0.206 0.000 0.996 120 V HN 0.901 nan 8.190 nan 0.000 0.425 121 C N 7.219 126.711 119.300 0.319 0.000 2.527 121 C HA 0.577 5.037 4.460 0.001 0.000 0.396 121 C C 1.196 176.436 174.990 0.418 0.000 1.289 121 C CA -0.004 59.206 59.018 0.319 0.000 2.047 121 C CB -0.288 27.675 27.740 0.372 0.000 2.568 121 C HN 0.927 nan 8.230 nan 0.000 0.573 122 I N 2.585 123.333 120.570 0.298 0.000 4.147 122 I HA 0.330 4.500 4.170 0.001 0.000 0.329 122 I C 0.568 176.850 176.117 0.274 0.000 1.424 122 I CA -0.001 61.498 61.300 0.332 0.000 1.127 122 I CB -1.104 37.027 38.000 0.219 0.000 1.128 122 I HN 0.566 nan 8.210 nan 0.000 0.417 123 N N 4.158 122.959 118.700 0.169 0.000 2.417 123 N HA 0.044 4.785 4.740 0.001 0.000 0.272 123 N C -1.523 174.143 175.510 0.261 0.000 1.304 123 N CA -1.085 51.994 53.050 0.049 0.000 0.906 123 N CB 1.045 39.330 38.487 -0.338 0.000 1.135 123 N HN 0.095 nan 8.380 nan 0.000 0.483 124 P HA -0.068 nan 4.420 nan 0.000 0.223 124 P C 0.189 177.499 177.300 0.017 0.000 1.151 124 P CA 1.190 64.369 63.100 0.132 0.000 0.787 124 P CB -0.024 31.632 31.700 -0.073 0.000 0.788 125 Y N -2.048 118.371 120.300 0.199 0.000 2.470 125 Y HA 0.089 4.640 4.550 0.001 0.000 0.284 125 Y C 1.770 177.872 175.900 0.337 0.000 1.188 125 Y CA 0.435 58.662 58.100 0.213 0.000 1.269 125 Y CB -0.895 37.633 38.460 0.114 0.000 1.094 125 Y HN 0.229 nan 8.280 nan 0.000 0.518 126 H N -1.582 117.619 119.070 0.218 0.000 2.520 126 H HA 0.171 4.727 4.556 0.001 0.000 0.284 126 H C -0.767 174.425 175.328 -0.228 0.000 1.037 126 H CA -0.019 56.021 56.048 -0.013 0.000 1.168 126 H CB 0.386 30.090 29.762 -0.097 0.000 1.497 126 H HN 0.156 nan 8.280 nan 0.000 0.547 127 Y N 0.936 121.438 120.300 0.337 0.000 2.545 127 Y HA 0.240 4.791 4.550 0.001 0.000 0.348 127 Y C -0.315 175.800 175.900 0.359 0.000 1.002 127 Y CA -1.247 57.045 58.100 0.321 0.000 1.039 127 Y CB 1.662 40.340 38.460 0.364 0.000 1.271 127 Y HN -0.019 nan 8.280 nan 0.000 0.467 128 K N 1.195 121.841 120.400 0.409 0.000 2.328 128 K HA 0.700 5.020 4.320 0.001 0.000 0.246 128 K C -1.184 175.415 176.600 -0.001 0.000 0.955 128 K CA -1.185 55.261 56.287 0.266 0.000 0.817 128 K CB 2.717 35.319 32.500 0.170 0.000 1.208 128 K HN 0.648 nan 8.250 nan 0.000 0.432 129 R N 1.800 122.111 120.500 -0.316 0.000 2.349 129 R HA 0.398 4.739 4.340 0.001 0.000 0.299 129 R C -0.452 175.668 176.300 -0.300 0.000 1.027 129 R CA -0.573 55.147 56.100 -0.633 0.000 0.958 129 R CB 1.253 30.722 30.300 -1.384 0.000 1.047 129 R HN 0.690 nan 8.270 nan 0.000 0.468 130 V N -0.354 119.421 119.914 -0.233 0.000 3.156 130 V HA 0.589 4.709 4.120 0.001 0.000 0.310 130 V C -0.798 175.225 176.094 -0.120 0.000 1.234 130 V CA -0.990 61.235 62.300 -0.126 0.000 1.065 130 V CB 2.004 33.794 31.823 -0.054 0.000 1.088 130 V HN 0.651 nan 8.190 nan 0.000 0.451 131 E N 0.923 121.077 120.200 -0.077 0.000 2.330 131 E HA 0.690 5.041 4.350 0.001 0.000 0.256 131 E C -0.210 176.357 176.600 -0.055 0.000 1.146 131 E CA -0.191 56.168 56.400 -0.068 0.000 0.945 131 E CB 1.527 31.195 29.700 -0.054 0.000 1.182 131 E HN 0.999 nan 8.360 nan 0.000 0.480 132 S N 0.000 115.665 115.700 -0.059 0.000 2.498 132 S HA 0.000 4.471 4.470 0.001 0.000 0.327 132 S CA 0.000 58.158 58.200 -0.071 0.000 1.107 132 S CB 0.000 63.146 63.200 -0.089 0.000 0.593 132 S HN 0.000 nan 8.310 nan 0.000 0.517