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 3hdv_1_B DATA FIRST_RESID 63 DATA SEQUENCE SLVAARPLVL VVDDNAVNRE ALILYLKSRG IDAVGADGAE EARLYLHYQK DATA SEQUENCE RIGLXITDLR XQPESGLDLI RTIRASERAA LSIIVVSGDT DVEEAVDVXH DATA SEQUENCE LGVVDFLLKP VDLGKLLELV NKELKI 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 63 S HA 0.000 nan 4.470 nan 0.000 0.327 63 S C 0.000 174.599 174.600 -0.001 0.000 1.055 63 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 63 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 64 L N 0.918 122.140 121.223 -0.001 0.000 2.017 64 L HA 0.350 4.690 4.340 -0.000 0.000 0.208 64 L C 0.497 177.367 176.870 -0.001 0.000 1.073 64 L CA 1.943 56.782 54.840 -0.001 0.000 0.745 64 L CB -0.440 41.618 42.059 -0.001 0.000 0.894 64 L HN 0.661 nan 8.230 nan 0.000 0.432 65 V N 0.346 120.260 119.914 -0.001 0.000 2.417 65 V HA 0.616 4.736 4.120 -0.000 0.000 0.291 65 V C 0.324 176.417 176.094 -0.001 0.000 1.024 65 V CA -1.003 61.296 62.300 -0.001 0.000 0.861 65 V CB 0.898 32.721 31.823 -0.001 0.000 0.985 65 V HN 0.290 nan 8.190 nan 0.000 0.436 66 A N 4.186 127.005 122.820 -0.001 0.000 2.498 66 A HA 0.619 4.939 4.320 -0.000 0.000 0.239 66 A C 0.836 178.419 177.584 -0.001 0.000 1.068 66 A CA 0.451 52.487 52.037 -0.002 0.000 0.766 66 A CB 0.138 19.137 19.000 -0.002 0.000 1.003 66 A HN 1.424 nan 8.150 nan 0.000 0.497 67 A N 2.193 125.013 122.820 -0.001 0.000 2.448 67 A HA 0.410 4.730 4.320 -0.000 0.000 0.239 67 A C 0.931 178.514 177.584 -0.001 0.000 1.080 67 A CA -0.141 51.896 52.037 0.000 0.000 0.779 67 A CB -0.009 18.992 19.000 0.002 0.000 1.026 67 A HN 0.992 nan 8.150 nan 0.000 0.499 68 R N 1.188 121.688 120.500 -0.000 0.000 2.585 68 R HA 0.153 4.493 4.340 -0.000 0.000 0.275 68 R C -2.380 173.917 176.300 -0.004 0.000 1.018 68 R CA -0.893 55.205 56.100 -0.002 0.000 1.072 68 R CB -0.031 30.268 30.300 -0.002 0.000 0.953 68 R HN 0.431 nan 8.270 nan 0.000 0.419 69 P HA -0.017 nan 4.420 nan 0.000 0.268 69 P C -1.301 175.991 177.300 -0.014 0.000 1.204 69 P CA -0.062 63.032 63.100 -0.010 0.000 0.768 69 P CB 0.595 32.289 31.700 -0.010 0.000 0.842 70 L N 4.621 125.833 121.223 -0.018 0.000 2.409 70 L HA 0.450 4.790 4.340 -0.000 0.000 0.272 70 L C -1.229 175.614 176.870 -0.045 0.000 0.980 70 L CA -0.634 54.187 54.840 -0.032 0.000 0.826 70 L CB 2.109 44.151 42.059 -0.029 0.000 1.268 70 L HN 0.042 nan 8.230 nan 0.000 0.407 71 V N 5.494 125.375 119.914 -0.056 0.000 2.427 71 V HA 0.433 4.552 4.120 -0.000 0.000 0.286 71 V C -0.319 175.712 176.094 -0.105 0.000 1.034 71 V CA -0.630 61.634 62.300 -0.060 0.000 0.893 71 V CB 1.547 33.348 31.823 -0.036 0.000 0.982 71 V HN 0.673 nan 8.190 nan 0.000 0.452 72 L N 6.822 127.976 121.223 -0.114 0.000 2.264 72 L HA 0.568 4.907 4.340 -0.000 0.000 0.289 72 L C -0.332 176.478 176.870 -0.101 0.000 1.044 72 L CA 0.297 55.036 54.840 -0.167 0.000 0.807 72 L CB 1.431 43.397 42.059 -0.155 0.000 1.192 72 L HN 0.441 nan 8.230 nan 0.000 0.425 73 V N 6.342 126.197 119.914 -0.098 0.000 2.370 73 V HA 0.425 4.545 4.120 -0.000 0.000 0.279 73 V C -0.274 175.797 176.094 -0.038 0.000 1.029 73 V CA -0.595 61.672 62.300 -0.055 0.000 0.870 73 V CB 1.542 33.341 31.823 -0.040 0.000 0.984 73 V HN 0.535 nan 8.190 nan 0.000 0.451 74 V N 4.401 124.299 119.914 -0.027 0.000 2.384 74 V HA 0.665 4.785 4.120 -0.000 0.000 0.287 74 V C -0.588 175.498 176.094 -0.013 0.000 1.020 74 V CA -0.282 62.014 62.300 -0.008 0.000 0.850 74 V CB 1.631 33.453 31.823 -0.002 0.000 0.987 74 V HN 0.939 nan 8.190 nan 0.000 0.436 75 D N 2.541 122.939 120.400 -0.003 0.000 2.836 75 D HA 0.186 4.826 4.640 -0.000 0.000 0.215 75 D C 0.016 176.318 176.300 0.003 0.000 1.255 75 D CA -0.379 53.616 54.000 -0.008 0.000 0.822 75 D CB 2.349 43.141 40.800 -0.015 0.000 1.656 75 D HN 0.589 nan 8.370 nan 0.000 0.511 76 D N 1.304 121.705 120.400 0.001 0.000 2.347 76 D HA -0.072 4.567 4.640 -0.000 0.000 0.213 76 D C 0.278 176.580 176.300 0.004 0.000 0.985 76 D CA 0.004 54.008 54.000 0.006 0.000 0.879 76 D CB -0.061 40.743 40.800 0.006 0.000 0.919 76 D HN 0.144 nan 8.370 nan 0.000 0.526 77 N N 0.720 119.420 118.700 -0.001 0.000 2.439 77 N HA 0.224 4.964 4.740 -0.000 0.000 0.243 77 N C 0.870 176.381 175.510 0.001 0.000 1.088 77 N CA 0.129 53.178 53.050 -0.001 0.000 0.940 77 N CB 1.239 39.722 38.487 -0.006 0.000 1.180 77 N HN 0.060 nan 8.380 nan 0.000 0.505 78 A N 3.653 126.476 122.820 0.005 0.000 1.933 78 A HA -0.098 4.221 4.320 -0.000 0.000 0.218 78 A C 2.020 179.608 177.584 0.007 0.000 1.175 78 A CA 1.376 53.418 52.037 0.009 0.000 0.628 78 A CB -0.427 18.579 19.000 0.011 0.000 0.814 78 A HN 0.507 nan 8.150 nan 0.000 0.444 79 V N 0.731 120.647 119.914 0.004 0.000 2.261 79 V HA -0.282 3.838 4.120 -0.000 0.000 0.246 79 V C 2.455 178.550 176.094 0.001 0.000 1.047 79 V CA 2.428 64.730 62.300 0.003 0.000 1.015 79 V CB -1.073 30.751 31.823 0.001 0.000 0.642 79 V HN 0.802 nan 8.190 nan 0.000 0.446 80 N N 0.203 118.900 118.700 -0.004 0.000 2.084 80 N HA -0.215 4.525 4.740 -0.000 0.000 0.190 80 N C 2.006 177.511 175.510 -0.007 0.000 1.030 80 N CA 1.717 54.761 53.050 -0.011 0.000 0.849 80 N CB -0.277 38.199 38.487 -0.019 0.000 1.012 80 N HN 0.322 nan 8.380 nan 0.000 0.423 81 R N 0.345 120.843 120.500 -0.004 0.000 2.094 81 R HA -0.148 4.192 4.340 -0.000 0.000 0.239 81 R C 1.592 177.896 176.300 0.006 0.000 1.137 81 R CA 1.708 57.807 56.100 -0.001 0.000 0.943 81 R CB -0.191 30.112 30.300 0.004 0.000 0.850 81 R HN 0.319 nan 8.270 nan 0.000 0.433 82 E N 0.050 120.256 120.200 0.010 0.000 2.110 82 E HA -0.169 4.181 4.350 -0.000 0.000 0.193 82 E C 1.856 178.470 176.600 0.023 0.000 0.988 82 E CA 1.198 57.607 56.400 0.016 0.000 0.804 82 E CB -0.244 29.465 29.700 0.016 0.000 0.745 82 E HN 0.482 nan 8.360 nan 0.000 0.458 83 A N 1.194 124.026 122.820 0.021 0.000 1.877 83 A HA -0.167 4.153 4.320 -0.000 0.000 0.216 83 A C 2.228 179.846 177.584 0.057 0.000 1.186 83 A CA 1.246 53.303 52.037 0.033 0.000 0.620 83 A CB -0.555 18.453 19.000 0.013 0.000 0.822 83 A HN 0.231 nan 8.150 nan 0.000 0.443 84 L N -0.094 121.150 121.223 0.036 0.000 2.056 84 L HA -0.026 4.314 4.340 -0.000 0.000 0.207 84 L C 2.231 179.149 176.870 0.080 0.000 1.078 84 L CA 1.456 56.329 54.840 0.054 0.000 0.749 84 L CB -0.522 41.542 42.059 0.008 0.000 0.901 84 L HN 0.440 nan 8.230 nan 0.000 0.433 85 I N -1.194 119.401 120.570 0.042 0.000 2.208 85 I HA -0.310 3.860 4.170 -0.000 0.000 0.245 85 I C 2.361 178.501 176.117 0.040 0.000 1.097 85 I CA 1.178 62.495 61.300 0.029 0.000 1.363 85 I CB -0.382 37.624 38.000 0.009 0.000 1.051 85 I HN 0.308 nan 8.210 nan 0.000 0.413 86 L N 0.137 121.391 121.223 0.051 0.000 2.042 86 L HA -0.282 4.058 4.340 -0.000 0.000 0.210 86 L C 2.476 179.381 176.870 0.058 0.000 1.076 86 L CA 1.935 56.803 54.840 0.046 0.000 0.749 86 L CB -0.924 41.165 42.059 0.051 0.000 0.893 86 L HN 0.218 nan 8.230 nan 0.000 0.432 87 Y N -0.423 119.870 120.300 -0.012 0.000 2.145 87 Y HA -0.261 4.289 4.550 -0.000 0.000 0.286 87 Y C 2.274 178.166 175.900 -0.013 0.000 1.145 87 Y CA 2.150 60.243 58.100 -0.012 0.000 1.148 87 Y CB -0.281 38.172 38.460 -0.012 0.000 0.981 87 Y HN 0.186 nan 8.280 nan 0.000 0.507 88 L N 0.122 121.401 121.223 0.093 0.000 2.012 88 L HA -0.293 4.047 4.340 -0.000 0.000 0.210 88 L C 2.447 179.280 176.870 -0.062 0.000 1.073 88 L CA 1.958 56.804 54.840 0.010 0.000 0.748 88 L CB -0.610 41.473 42.059 0.040 0.000 0.891 88 L HN 0.161 nan 8.230 nan 0.000 0.431 89 K N -0.026 120.349 120.400 -0.041 0.000 2.057 89 K HA -0.164 4.156 4.320 -0.000 0.000 0.207 89 K C 2.279 178.829 176.600 -0.082 0.000 1.049 89 K CA 1.743 58.001 56.287 -0.050 0.000 0.931 89 K CB -0.345 32.139 32.500 -0.026 0.000 0.714 89 K HN 0.403 nan 8.250 nan 0.000 0.440 90 S N 0.816 116.445 115.700 -0.118 0.000 2.469 90 S HA -0.072 4.397 4.470 -0.000 0.000 0.238 90 S C 1.533 176.021 174.600 -0.187 0.000 0.998 90 S CA 0.721 58.833 58.200 -0.147 0.000 0.957 90 S CB -0.017 63.080 63.200 -0.172 0.000 0.764 90 S HN 0.138 nan 8.310 nan 0.000 0.514 91 R N 0.773 121.137 120.500 -0.226 0.000 2.466 91 R HA 0.332 4.672 4.340 -0.000 0.000 0.279 91 R C 1.430 177.664 176.300 -0.110 0.000 0.976 91 R CA 0.336 56.318 56.100 -0.196 0.000 1.081 91 R CB -0.637 29.505 30.300 -0.263 0.000 1.215 91 R HN 0.607 nan 8.270 nan 0.000 0.546 92 G N 1.445 110.193 108.800 -0.086 0.000 2.153 92 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.252 92 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.252 92 G C 0.109 174.984 174.900 -0.043 0.000 0.994 92 G CA 0.064 45.131 45.100 -0.055 0.000 0.698 92 G HN 0.327 nan 8.290 nan 0.000 0.521 93 I N 0.946 121.489 120.570 -0.046 0.000 2.339 93 I HA 0.282 4.452 4.170 -0.000 0.000 0.290 93 I C -0.028 176.073 176.117 -0.027 0.000 0.994 93 I CA -0.963 60.318 61.300 -0.030 0.000 1.191 93 I CB 1.356 39.342 38.000 -0.023 0.000 1.343 93 I HN -0.069 nan 8.210 nan 0.000 0.458 94 D N 5.291 125.677 120.400 -0.023 0.000 2.455 94 D HA 0.467 5.107 4.640 -0.000 0.000 0.241 94 D C -0.459 175.822 176.300 -0.032 0.000 1.138 94 D CA 0.503 54.489 54.000 -0.023 0.000 0.877 94 D CB 1.187 41.976 40.800 -0.019 0.000 1.187 94 D HN 0.659 nan 8.370 nan 0.000 0.451 95 A N 2.070 124.868 122.820 -0.037 0.000 2.549 95 A HA 0.654 4.974 4.320 -0.000 0.000 0.297 95 A C -0.924 176.611 177.584 -0.082 0.000 1.061 95 A CA -0.607 51.395 52.037 -0.058 0.000 0.690 95 A CB 1.409 20.388 19.000 -0.035 0.000 1.287 95 A HN 0.421 nan 8.150 nan 0.000 0.402 96 V N -1.298 118.521 119.914 -0.158 0.000 3.102 96 V HA 1.023 5.143 4.120 -0.000 0.000 0.312 96 V C 0.163 176.123 176.094 -0.223 0.000 1.135 96 V CA -0.249 61.923 62.300 -0.212 0.000 1.022 96 V CB 1.532 33.092 31.823 -0.439 0.000 1.056 96 V HN 1.734 nan 8.190 nan 0.000 0.436 97 G N -0.030 108.701 108.800 -0.116 0.000 2.482 97 G HA2 0.875 4.835 3.960 -0.000 0.000 0.317 97 G HA3 0.875 4.835 3.960 -0.000 0.000 0.317 97 G C -0.800 174.145 174.900 0.074 0.000 1.241 97 G CA -0.365 44.715 45.100 -0.033 0.000 0.967 97 G HN 1.575 nan 8.290 nan 0.000 0.482 98 A N 1.222 124.087 122.820 0.074 0.000 2.386 98 A HA 0.635 4.955 4.320 -0.000 0.000 0.311 98 A C 0.249 177.880 177.584 0.078 0.000 1.068 98 A CA -0.527 51.598 52.037 0.146 0.000 0.743 98 A CB 1.640 20.740 19.000 0.168 0.000 1.258 98 A HN 0.680 nan 8.150 nan 0.000 0.429 99 D N 0.904 121.347 120.400 0.072 0.000 2.325 99 D HA 0.418 5.058 4.640 -0.000 0.000 0.225 99 D C 0.511 176.831 176.300 0.033 0.000 1.096 99 D CA 0.719 54.744 54.000 0.043 0.000 0.844 99 D CB 0.269 41.091 40.800 0.037 0.000 0.925 99 D HN 1.064 nan 8.370 nan 0.000 0.513 100 G N -1.523 107.301 108.800 0.040 0.000 2.315 100 G HA2 0.389 4.349 3.960 -0.000 0.000 0.294 100 G HA3 0.389 4.349 3.960 -0.000 0.000 0.294 100 G C 0.390 175.313 174.900 0.038 0.000 1.300 100 G CA -0.178 44.940 45.100 0.030 0.000 0.843 100 G HN 0.187 nan 8.290 nan 0.000 0.527 101 A N -0.732 122.106 122.820 0.030 0.000 1.902 101 A HA 0.055 4.375 4.320 -0.000 0.000 0.217 101 A C 2.057 179.666 177.584 0.043 0.000 1.181 101 A CA 2.685 54.742 52.037 0.033 0.000 0.623 101 A CB -0.532 18.483 19.000 0.025 0.000 0.818 101 A HN 0.778 nan 8.150 nan 0.000 0.443 102 E N 0.146 120.369 120.200 0.038 0.000 2.031 102 E HA -0.185 4.165 4.350 -0.000 0.000 0.193 102 E C 1.975 178.609 176.600 0.057 0.000 0.994 102 E CA 1.700 58.123 56.400 0.039 0.000 0.800 102 E CB -0.348 29.367 29.700 0.026 0.000 0.752 102 E HN 0.664 nan 8.360 nan 0.000 0.447 103 E N -0.694 119.543 120.200 0.063 0.000 2.153 103 E HA -0.188 4.162 4.350 -0.000 0.000 0.194 103 E C 1.871 178.563 176.600 0.153 0.000 0.988 103 E CA 0.806 57.259 56.400 0.089 0.000 0.811 103 E CB -0.125 29.629 29.700 0.091 0.000 0.746 103 E HN 0.318 nan 8.360 nan 0.000 0.466 104 A N 1.309 124.208 122.820 0.132 0.000 1.883 104 A HA -0.206 4.114 4.320 -0.000 0.000 0.217 104 A C 2.100 179.774 177.584 0.150 0.000 1.186 104 A CA 1.398 53.521 52.037 0.144 0.000 0.624 104 A CB -0.422 18.627 19.000 0.080 0.000 0.822 104 A HN 0.129 nan 8.150 nan 0.000 0.444 105 R N -0.671 119.894 120.500 0.109 0.000 2.096 105 R HA -0.032 4.308 4.340 -0.000 0.000 0.235 105 R C 2.114 178.495 176.300 0.135 0.000 1.127 105 R CA 1.302 57.461 56.100 0.098 0.000 0.968 105 R CB -0.532 29.805 30.300 0.060 0.000 0.861 105 R HN 0.530 nan 8.270 nan 0.000 0.440 106 L N -0.710 120.602 121.223 0.149 0.000 1.989 106 L HA -0.264 4.076 4.340 -0.000 0.000 0.211 106 L C 2.313 179.360 176.870 0.295 0.000 1.071 106 L CA 1.529 56.506 54.840 0.228 0.000 0.749 106 L CB -0.659 41.487 42.059 0.144 0.000 0.890 106 L HN 0.151 nan 8.230 nan 0.000 0.431 107 Y N 0.330 120.734 120.300 0.172 0.000 2.128 107 Y HA -0.270 4.279 4.550 -0.000 0.000 0.284 107 Y C 2.468 178.439 175.900 0.119 0.000 1.154 107 Y CA 1.476 59.662 58.100 0.143 0.000 1.149 107 Y CB -0.468 38.041 38.460 0.082 0.000 0.976 107 Y HN 0.045 nan 8.280 nan 0.000 0.505 108 L N -1.366 120.018 121.223 0.269 0.000 2.042 108 L HA -0.298 4.042 4.340 -0.000 0.000 0.210 108 L C 2.603 179.518 176.870 0.075 0.000 1.076 108 L CA 1.777 56.702 54.840 0.142 0.000 0.749 108 L CB -0.752 41.365 42.059 0.095 0.000 0.893 108 L HN 0.357 nan 8.230 nan 0.000 0.432 109 H N -0.444 118.599 119.070 -0.046 0.000 2.326 109 H HA -0.170 4.386 4.556 -0.000 0.000 0.301 109 H C 1.751 176.888 175.328 -0.319 0.000 1.081 109 H CA 1.983 57.875 56.048 -0.261 0.000 1.334 109 H CB 0.173 29.656 29.762 -0.465 0.000 1.385 109 H HN 0.308 nan 8.280 nan 0.000 0.504 110 Y N -0.395 119.992 120.300 0.145 0.000 2.462 110 Y HA 0.122 4.672 4.550 0.000 0.000 0.261 110 Y C 0.666 176.605 175.900 0.064 0.000 1.146 110 Y CA 0.057 58.212 58.100 0.092 0.000 1.283 110 Y CB 0.670 39.173 38.460 0.072 0.000 1.090 110 Y HN 0.126 nan 8.280 nan 0.000 0.526 111 Q N 0.753 120.680 119.800 0.212 0.000 2.616 111 Q HA 0.264 4.603 4.340 -0.000 0.000 0.250 111 Q C 0.260 176.323 176.000 0.104 0.000 0.991 111 Q CA -0.274 55.640 55.803 0.186 0.000 0.707 111 Q CB 0.549 29.475 28.738 0.315 0.000 1.247 111 Q HN -0.115 nan 8.270 nan 0.000 0.491 112 K N 1.803 122.230 120.400 0.046 0.000 2.362 112 K HA -0.034 4.286 4.320 -0.000 0.000 0.200 112 K C 1.206 177.815 176.600 0.015 0.000 1.046 112 K CA 0.434 56.726 56.287 0.009 0.000 0.952 112 K CB 0.233 32.724 32.500 -0.015 0.000 0.753 112 K HN 0.500 nan 8.250 nan 0.000 0.466 113 R N 1.024 121.542 120.500 0.029 0.000 2.189 113 R HA 0.029 4.369 4.340 -0.000 0.000 0.223 113 R C 0.498 176.803 176.300 0.008 0.000 1.092 113 R CA 0.229 56.340 56.100 0.019 0.000 0.989 113 R CB -0.124 30.191 30.300 0.025 0.000 0.876 113 R HN 0.066 nan 8.270 nan 0.000 0.457 114 I N 0.867 121.444 120.570 0.011 0.000 2.845 114 I HA -0.108 4.062 4.170 -0.000 0.000 0.290 114 I C 1.331 177.443 176.117 -0.009 0.000 1.202 114 I CA 0.554 61.847 61.300 -0.011 0.000 1.406 114 I CB 1.076 39.068 38.000 -0.013 0.000 1.383 114 I HN 0.270 nan 8.210 nan 0.000 0.549 115 G N 6.551 115.343 108.800 -0.014 0.000 3.159 115 G HA2 0.361 4.321 3.960 -0.000 0.000 0.232 115 G HA3 0.361 4.321 3.960 -0.000 0.000 0.232 115 G C -0.159 174.734 174.900 -0.010 0.000 1.116 115 G CA 0.162 45.257 45.100 -0.009 0.000 0.767 115 G HN 0.431 nan 8.290 nan 0.000 0.547 119 T N 3.175 117.689 114.554 -0.067 0.000 2.909 119 T HA 0.356 4.706 4.350 -0.000 0.000 0.299 119 T C -1.213 173.426 174.700 -0.101 0.000 1.073 119 T CA -0.388 61.671 62.100 -0.067 0.000 0.999 119 T CB 1.998 70.836 68.868 -0.049 0.000 1.098 119 T HN 0.598 nan 8.240 nan 0.000 0.477 120 D N 1.879 122.229 120.400 -0.082 0.000 2.358 120 D HA 0.279 4.919 4.640 -0.000 0.000 0.244 120 D C 1.146 177.392 176.300 -0.089 0.000 1.163 120 D CA -0.306 53.637 54.000 -0.096 0.000 0.945 120 D CB 1.076 41.839 40.800 -0.062 0.000 1.152 120 D HN 0.477 nan 8.370 nan 0.000 0.451 121 L N 0.812 121.978 121.223 -0.095 0.000 2.298 121 L HA 0.125 4.465 4.340 -0.000 0.000 0.209 121 L C 1.396 178.254 176.870 -0.020 0.000 1.084 121 L CA 0.099 54.906 54.840 -0.054 0.000 0.816 121 L CB -0.018 42.011 42.059 -0.050 0.000 0.967 121 L HN 0.168 nan 8.230 nan 0.000 0.460 125 P HA 0.100 nan 4.420 nan 0.000 0.235 125 P C -0.266 177.040 177.300 0.010 0.000 1.177 125 P CA 0.559 63.665 63.100 0.009 0.000 0.785 125 P CB 1.186 32.891 31.700 0.008 0.000 0.885 126 E N 0.766 120.973 120.200 0.011 0.000 2.222 126 E HA 0.381 4.731 4.350 -0.000 0.000 0.267 126 E C -0.384 176.223 176.600 0.012 0.000 0.884 126 E CA -0.698 55.709 56.400 0.013 0.000 0.764 126 E CB 1.669 31.378 29.700 0.014 0.000 1.169 126 E HN 0.005 nan 8.360 nan 0.000 0.413 127 S N 2.156 117.864 115.700 0.013 0.000 2.614 127 S HA 0.258 4.728 4.470 -0.000 0.000 0.265 127 S C 1.230 175.836 174.600 0.010 0.000 1.303 127 S CA -0.093 58.114 58.200 0.012 0.000 1.000 127 S CB 1.394 64.604 63.200 0.017 0.000 0.935 127 S HN 0.693 nan 8.310 nan 0.000 0.551 128 G N 0.229 109.030 108.800 0.001 0.000 2.432 128 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.219 128 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.219 128 G C 1.181 176.086 174.900 0.009 0.000 1.135 128 G CA 0.824 45.921 45.100 -0.006 0.000 0.767 128 G HN 0.694 nan 8.290 nan 0.000 0.550 129 L N 0.875 122.112 121.223 0.024 0.000 2.046 129 L HA 0.009 4.349 4.340 -0.000 0.000 0.208 129 L C 1.993 178.883 176.870 0.034 0.000 1.077 129 L CA 2.140 57.005 54.840 0.041 0.000 0.747 129 L CB -0.564 41.529 42.059 0.057 0.000 0.896 129 L HN 0.044 nan 8.230 nan 0.000 0.432 130 D N -0.514 119.903 120.400 0.027 0.000 2.144 130 D HA -0.180 4.460 4.640 -0.000 0.000 0.199 130 D C 2.193 178.507 176.300 0.023 0.000 0.984 130 D CA 1.572 55.587 54.000 0.024 0.000 0.834 130 D CB -0.214 40.598 40.800 0.020 0.000 0.955 130 D HN 0.375 nan 8.370 nan 0.000 0.465 131 L N 0.901 122.137 121.223 0.021 0.000 2.017 131 L HA -0.126 4.214 4.340 -0.000 0.000 0.208 131 L C 2.130 179.014 176.870 0.023 0.000 1.073 131 L CA 1.448 56.301 54.840 0.021 0.000 0.745 131 L CB -0.605 41.465 42.059 0.019 0.000 0.894 131 L HN -0.019 nan 8.230 nan 0.000 0.432 132 I N -0.637 119.946 120.570 0.023 0.000 2.163 132 I HA -0.337 3.833 4.170 -0.000 0.000 0.243 132 I C 2.717 178.852 176.117 0.030 0.000 1.085 132 I CA 1.492 62.808 61.300 0.026 0.000 1.347 132 I CB -0.377 37.642 38.000 0.032 0.000 1.044 132 I HN 0.264 nan 8.210 nan 0.000 0.408 133 R N 0.383 120.902 120.500 0.031 0.000 2.083 133 R HA -0.186 4.154 4.340 -0.000 0.000 0.237 133 R C 2.516 178.830 176.300 0.023 0.000 1.137 133 R CA 2.316 58.433 56.100 0.028 0.000 0.951 133 R CB -0.656 29.660 30.300 0.027 0.000 0.851 133 R HN 0.558 nan 8.270 nan 0.000 0.434 134 T N -1.088 113.479 114.554 0.022 0.000 2.867 134 T HA -0.066 4.284 4.350 -0.000 0.000 0.268 134 T C 1.907 176.620 174.700 0.022 0.000 1.057 134 T CA 1.054 63.166 62.100 0.020 0.000 1.136 134 T CB -0.297 68.583 68.868 0.020 0.000 0.874 134 T HN 0.134 nan 8.240 nan 0.000 0.466 135 I N 0.774 121.359 120.570 0.024 0.000 2.179 135 I HA -0.114 4.055 4.170 -0.000 0.000 0.242 135 I C 2.994 179.123 176.117 0.020 0.000 1.088 135 I CA 1.074 62.388 61.300 0.023 0.000 1.357 135 I CB -0.270 37.744 38.000 0.023 0.000 1.051 135 I HN 0.089 nan 8.210 nan 0.000 0.409 136 R N 0.827 121.340 120.500 0.021 0.000 2.237 136 R HA 0.038 4.378 4.340 -0.000 0.000 0.219 136 R C 1.837 178.146 176.300 0.017 0.000 1.080 136 R CA 1.084 57.196 56.100 0.020 0.000 0.995 136 R CB -0.605 29.710 30.300 0.025 0.000 0.875 136 R HN 0.352 nan 8.270 nan 0.000 0.462 137 A N 0.636 123.465 122.820 0.016 0.000 2.275 137 A HA 0.082 4.402 4.320 -0.000 0.000 0.212 137 A C 1.009 178.601 177.584 0.012 0.000 1.201 137 A CA 0.131 52.176 52.037 0.013 0.000 0.843 137 A CB 0.045 19.052 19.000 0.012 0.000 0.873 137 A HN 0.293 nan 8.150 nan 0.000 0.492 138 S N -1.344 114.365 115.700 0.014 0.000 2.768 138 S HA 0.345 4.815 4.470 -0.000 0.000 0.300 138 S C 0.772 175.377 174.600 0.008 0.000 1.122 138 S CA 0.172 58.381 58.200 0.014 0.000 0.995 138 S CB 1.015 64.227 63.200 0.020 0.000 1.195 138 S HN 0.297 nan 8.310 nan 0.000 0.547 139 E N -0.068 120.135 120.200 0.005 0.000 2.333 139 E HA -0.047 4.303 4.350 -0.000 0.000 0.198 139 E C 0.965 177.559 176.600 -0.009 0.000 1.007 139 E CA 0.534 56.930 56.400 -0.007 0.000 0.845 139 E CB 0.017 29.705 29.700 -0.020 0.000 0.766 139 E HN 0.475 nan 8.360 nan 0.000 0.507 140 R N -0.254 120.244 120.500 -0.003 0.000 2.893 140 R HA 0.225 4.565 4.340 -0.000 0.000 0.317 140 R C 1.061 177.364 176.300 0.005 0.000 1.239 140 R CA 0.279 56.378 56.100 -0.002 0.000 1.128 140 R CB 0.671 30.971 30.300 0.002 0.000 1.377 140 R HN 0.070 nan 8.270 nan 0.000 0.583 141 A N 0.681 123.504 122.820 0.006 0.000 2.067 141 A HA -0.062 4.258 4.320 -0.000 0.000 0.219 141 A C 2.009 179.599 177.584 0.010 0.000 1.158 141 A CA 1.543 53.586 52.037 0.010 0.000 0.661 141 A CB 0.023 19.029 19.000 0.010 0.000 0.801 141 A HN 0.389 nan 8.150 nan 0.000 0.452 142 A N -1.043 121.781 122.820 0.006 0.000 2.251 142 A HA 0.415 4.735 4.320 -0.000 0.000 0.209 142 A C 0.789 178.377 177.584 0.006 0.000 1.187 142 A CA -0.268 51.773 52.037 0.007 0.000 0.823 142 A CB -0.479 18.523 19.000 0.003 0.000 0.846 142 A HN 0.532 nan 8.150 nan 0.000 0.486 143 L N 1.398 122.625 121.223 0.006 0.000 2.601 143 L HA 0.073 4.413 4.340 -0.000 0.000 0.277 143 L C 0.309 177.183 176.870 0.007 0.000 1.219 143 L CA 0.378 55.221 54.840 0.005 0.000 0.915 143 L CB 0.001 42.064 42.059 0.007 0.000 1.160 143 L HN 0.163 nan 8.230 nan 0.000 0.494 144 S N 6.479 122.181 115.700 0.004 0.000 2.525 144 S HA 0.384 4.853 4.470 -0.000 0.000 0.285 144 S C -0.026 174.575 174.600 0.002 0.000 1.283 144 S CA -0.009 58.194 58.200 0.005 0.000 1.072 144 S CB -0.175 63.026 63.200 0.002 0.000 0.867 144 S HN 0.491 nan 8.310 nan 0.000 0.492 145 I N 4.072 124.645 120.570 0.004 0.000 2.533 145 I HA 0.453 4.623 4.170 -0.000 0.000 0.290 145 I C -0.721 175.393 176.117 -0.005 0.000 1.056 145 I CA -0.469 60.830 61.300 -0.002 0.000 1.057 145 I CB 1.733 39.735 38.000 0.002 0.000 1.240 145 I HN 0.437 nan 8.210 nan 0.000 0.423 146 I N 6.275 126.833 120.570 -0.021 0.000 2.362 146 I HA 0.347 4.517 4.170 -0.000 0.000 0.289 146 I C -0.410 175.660 176.117 -0.078 0.000 0.994 146 I CA -0.891 60.391 61.300 -0.031 0.000 1.158 146 I CB 2.030 40.015 38.000 -0.025 0.000 1.315 146 I HN 0.167 nan 8.210 nan 0.000 0.451 147 V N 7.463 127.298 119.914 -0.131 0.000 2.432 147 V HA 0.248 4.368 4.120 -0.000 0.000 0.275 147 V C 0.020 175.929 176.094 -0.308 0.000 1.043 147 V CA -0.455 61.677 62.300 -0.280 0.000 0.925 147 V CB 1.635 33.160 31.823 -0.498 0.000 0.985 147 V HN 0.394 nan 8.190 nan 0.000 0.466 148 V N 4.662 124.426 119.914 -0.250 0.000 2.304 148 V HA 0.385 4.505 4.120 -0.000 0.000 0.278 148 V C 0.136 176.101 176.094 -0.214 0.000 1.018 148 V CA -0.136 62.042 62.300 -0.204 0.000 0.814 148 V CB 1.441 33.191 31.823 -0.122 0.000 1.021 148 V HN 0.835 nan 8.190 nan 0.000 0.440 149 S N 3.547 119.094 115.700 -0.255 0.000 2.475 149 S HA 0.762 5.232 4.470 -0.000 0.000 0.298 149 S C 0.697 175.254 174.600 -0.072 0.000 1.119 149 S CA 0.096 58.178 58.200 -0.196 0.000 1.085 149 S CB 1.538 64.557 63.200 -0.301 0.000 1.028 149 S HN 0.912 nan 8.310 nan 0.000 0.489 150 G N 2.004 110.777 108.800 -0.046 0.000 2.447 150 G HA2 0.164 4.124 3.960 -0.000 0.000 0.269 150 G HA3 0.164 4.124 3.960 -0.000 0.000 0.269 150 G C -0.729 174.182 174.900 0.018 0.000 1.455 150 G CA -0.493 44.600 45.100 -0.012 0.000 1.061 150 G HN 0.744 nan 8.290 nan 0.000 0.545 151 D N -0.034 120.380 120.400 0.023 0.000 2.586 151 D HA 0.329 4.969 4.640 -0.000 0.000 0.234 151 D C 0.691 177.025 176.300 0.057 0.000 1.132 151 D CA 0.847 54.870 54.000 0.037 0.000 0.860 151 D CB 1.055 41.870 40.800 0.025 0.000 1.159 151 D HN 0.371 nan 8.370 nan 0.000 0.490 152 T N 0.375 114.979 114.554 0.082 0.000 2.598 152 T HA 0.558 4.908 4.350 -0.000 0.000 0.289 152 T C -1.892 172.855 174.700 0.078 0.000 1.056 152 T CA -0.523 61.645 62.100 0.114 0.000 1.088 152 T CB 1.243 70.255 68.868 0.241 0.000 1.519 152 T HN 0.514 nan 8.240 nan 0.000 0.488 153 D N -1.237 119.202 120.400 0.065 0.000 2.692 153 D HA 0.394 5.034 4.640 -0.000 0.000 0.290 153 D C 0.754 177.039 176.300 -0.025 0.000 1.281 153 D CA -0.556 53.454 54.000 0.016 0.000 0.804 153 D CB 0.418 41.228 40.800 0.016 0.000 1.331 153 D HN 0.264 nan 8.370 nan 0.000 0.432 154 V N 0.155 120.041 119.914 -0.045 0.000 2.295 154 V HA -0.210 3.910 4.120 -0.000 0.000 0.246 154 V C 2.087 178.136 176.094 -0.074 0.000 1.049 154 V CA 2.111 64.362 62.300 -0.083 0.000 1.024 154 V CB -0.802 30.982 31.823 -0.065 0.000 0.648 154 V HN 0.579 nan 8.190 nan 0.000 0.447 155 E N -0.210 119.972 120.200 -0.030 0.000 2.051 155 E HA -0.292 4.058 4.350 -0.000 0.000 0.192 155 E C 2.276 178.878 176.600 0.003 0.000 0.991 155 E CA 1.539 57.934 56.400 -0.009 0.000 0.799 155 E CB -0.134 29.570 29.700 0.008 0.000 0.748 155 E HN 0.706 nan 8.360 nan 0.000 0.449 156 E N 0.630 120.840 120.200 0.016 0.000 2.077 156 E HA -0.197 4.153 4.350 -0.000 0.000 0.193 156 E C 2.059 178.686 176.600 0.045 0.000 0.989 156 E CA 0.971 57.406 56.400 0.059 0.000 0.800 156 E CB -0.060 29.698 29.700 0.097 0.000 0.746 156 E HN 0.210 nan 8.360 nan 0.000 0.452 157 A N 0.463 123.221 122.820 -0.104 0.000 1.940 157 A HA -0.150 4.170 4.320 -0.000 0.000 0.219 157 A C 2.388 179.798 177.584 -0.290 0.000 1.176 157 A CA 1.508 53.264 52.037 -0.467 0.000 0.631 157 A CB -0.634 17.842 19.000 -0.874 0.000 0.814 157 A HN 0.239 nan 8.150 nan 0.000 0.446 158 V N 0.465 120.273 119.914 -0.177 0.000 2.358 158 V HA -0.223 3.897 4.120 -0.000 0.000 0.246 158 V C 2.204 178.279 176.094 -0.031 0.000 1.047 158 V CA 2.192 64.402 62.300 -0.150 0.000 1.035 158 V CB -0.798 30.969 31.823 -0.094 0.000 0.658 158 V HN 0.494 nan 8.190 nan 0.000 0.452 159 D N 0.132 120.579 120.400 0.078 0.000 2.106 159 D HA -0.105 4.535 4.640 -0.000 0.000 0.191 159 D C 1.242 177.625 176.300 0.139 0.000 0.997 159 D CA 0.989 55.079 54.000 0.150 0.000 0.834 159 D CB -0.468 40.395 40.800 0.105 0.000 0.956 159 D HN 0.286 nan 8.370 nan 0.000 0.448 163 L N 0.945 122.260 121.223 0.152 0.000 2.610 163 L HA 0.168 4.508 4.340 -0.000 0.000 0.232 163 L C 1.390 178.304 176.870 0.074 0.000 1.149 163 L CA 1.106 56.005 54.840 0.098 0.000 0.872 163 L CB 0.116 42.226 42.059 0.085 0.000 0.992 163 L HN 0.508 nan 8.230 nan 0.000 0.447 164 G N 0.517 109.359 108.800 0.070 0.000 2.132 164 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.228 164 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.228 164 G C 0.331 175.259 174.900 0.046 0.000 1.000 164 G CA 0.073 45.204 45.100 0.051 0.000 0.693 164 G HN 0.232 nan 8.290 nan 0.000 0.515 165 V N -1.859 118.091 119.914 0.060 0.000 3.139 165 V HA 0.490 4.610 4.120 -0.000 0.000 0.307 165 V C 1.802 177.924 176.094 0.047 0.000 1.095 165 V CA 0.344 62.678 62.300 0.056 0.000 1.160 165 V CB 1.193 33.062 31.823 0.077 0.000 1.003 165 V HN 0.434 nan 8.190 nan 0.000 0.489 166 V N 1.126 121.060 119.914 0.034 0.000 2.295 166 V HA -0.024 4.095 4.120 -0.000 0.000 0.246 166 V C 0.949 177.067 176.094 0.040 0.000 1.049 166 V CA 2.585 64.902 62.300 0.029 0.000 1.024 166 V CB -0.810 31.024 31.823 0.018 0.000 0.648 166 V HN 1.202 nan 8.190 nan 0.000 0.447 167 D N -3.531 116.901 120.400 0.052 0.000 2.665 167 D HA 0.303 4.943 4.640 -0.000 0.000 0.287 167 D C -1.769 174.610 176.300 0.132 0.000 1.266 167 D CA -0.561 53.489 54.000 0.084 0.000 0.830 167 D CB 2.084 42.918 40.800 0.057 0.000 1.356 167 D HN -0.032 nan 8.370 nan 0.000 0.437 168 F N 1.951 121.893 119.950 -0.014 0.000 2.659 168 F HA 0.483 5.010 4.527 -0.000 0.000 0.342 168 F C -1.636 174.155 175.800 -0.016 0.000 1.168 168 F CA -0.673 57.318 58.000 -0.014 0.000 1.003 168 F CB 0.617 39.606 39.000 -0.017 0.000 1.267 168 F HN 0.097 nan 8.300 nan 0.000 0.463 169 L N 5.826 127.080 121.223 0.052 0.000 2.331 169 L HA 0.542 4.882 4.340 -0.000 0.000 0.275 169 L C -0.627 176.261 176.870 0.030 0.000 1.022 169 L CA -0.765 54.112 54.840 0.063 0.000 0.812 169 L CB 1.860 43.914 42.059 -0.008 0.000 1.257 169 L HN 0.532 nan 8.230 nan 0.000 0.435 170 L N 2.162 123.431 121.223 0.077 0.000 2.325 170 L HA 0.444 4.783 4.340 -0.000 0.000 0.279 170 L C 0.287 177.158 176.870 0.002 0.000 1.054 170 L CA -0.838 54.035 54.840 0.054 0.000 0.804 170 L CB 0.913 43.027 42.059 0.092 0.000 1.200 170 L HN 0.515 nan 8.230 nan 0.000 0.436 171 K N 2.232 122.623 120.400 -0.015 0.000 2.258 171 K HA 0.260 4.580 4.320 -0.000 0.000 0.264 171 K C -2.174 174.419 176.600 -0.013 0.000 1.007 171 K CA -1.499 54.772 56.287 -0.026 0.000 0.941 171 K CB 0.017 32.497 32.500 -0.033 0.000 0.966 171 K HN 0.327 nan 8.250 nan 0.000 0.480 172 P HA -0.010 nan 4.420 nan 0.000 0.267 172 P C -0.557 176.716 177.300 -0.044 0.000 1.209 172 P CA -0.357 62.722 63.100 -0.035 0.000 0.763 172 P CB 0.565 32.246 31.700 -0.031 0.000 0.816 173 V N 3.042 122.917 119.914 -0.065 0.000 2.740 173 V HA 0.017 4.137 4.120 -0.000 0.000 0.303 173 V C 0.325 176.368 176.094 -0.085 0.000 1.054 173 V CA -0.116 62.139 62.300 -0.075 0.000 1.106 173 V CB 0.623 32.386 31.823 -0.099 0.000 0.957 173 V HN 0.559 nan 8.190 nan 0.000 0.486 174 D N 5.461 125.823 120.400 -0.064 0.000 2.402 174 D HA 0.124 4.764 4.640 -0.000 0.000 0.235 174 D C 1.012 177.262 176.300 -0.084 0.000 1.226 174 D CA 0.136 54.100 54.000 -0.061 0.000 0.918 174 D CB 0.772 41.555 40.800 -0.028 0.000 1.043 174 D HN 0.581 nan 8.370 nan 0.000 0.506 175 L N 3.107 124.243 121.223 -0.146 0.000 2.046 175 L HA -0.056 4.284 4.340 -0.000 0.000 0.208 175 L C 2.456 179.297 176.870 -0.048 0.000 1.077 175 L CA 1.349 56.045 54.840 -0.239 0.000 0.747 175 L CB -0.317 41.408 42.059 -0.556 0.000 0.896 175 L HN 0.491 nan 8.230 nan 0.000 0.432 176 G N -0.114 108.689 108.800 0.005 0.000 2.421 176 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.216 176 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.216 176 G C 1.677 176.601 174.900 0.039 0.000 1.171 176 G CA 0.808 45.942 45.100 0.057 0.000 0.775 176 G HN 0.276 nan 8.290 nan 0.000 0.543 177 K N -0.234 120.174 120.400 0.014 0.000 2.057 177 K HA -0.052 4.268 4.320 -0.000 0.000 0.207 177 K C 2.450 179.060 176.600 0.016 0.000 1.049 177 K CA 1.163 57.459 56.287 0.013 0.000 0.931 177 K CB -0.282 32.221 32.500 0.006 0.000 0.714 177 K HN 0.230 nan 8.250 nan 0.000 0.440 178 L N 1.691 122.917 121.223 0.004 0.000 1.990 178 L HA -0.196 4.144 4.340 -0.000 0.000 0.213 178 L C 2.218 179.115 176.870 0.045 0.000 1.072 178 L CA 1.525 56.370 54.840 0.009 0.000 0.755 178 L CB -0.770 41.275 42.059 -0.024 0.000 0.889 178 L HN 0.293 nan 8.230 nan 0.000 0.432 179 L N -0.418 120.857 121.223 0.088 0.000 2.083 179 L HA -0.212 4.128 4.340 -0.000 0.000 0.209 179 L C 2.411 179.316 176.870 0.057 0.000 1.083 179 L CA 1.750 56.654 54.840 0.108 0.000 0.752 179 L CB -0.610 41.555 42.059 0.177 0.000 0.899 179 L HN 0.409 nan 8.230 nan 0.000 0.433 180 E N -0.561 119.667 120.200 0.046 0.000 2.058 180 E HA -0.256 4.093 4.350 -0.000 0.000 0.194 180 E C 2.222 178.835 176.600 0.023 0.000 0.997 180 E CA 1.796 58.214 56.400 0.029 0.000 0.801 180 E CB -0.325 29.389 29.700 0.025 0.000 0.746 180 E HN 0.517 nan 8.360 nan 0.000 0.450 181 L N 0.436 121.672 121.223 0.022 0.000 2.042 181 L HA -0.202 4.137 4.340 -0.000 0.000 0.210 181 L C 2.516 179.396 176.870 0.016 0.000 1.076 181 L CA 0.796 55.646 54.840 0.018 0.000 0.749 181 L CB -0.566 41.502 42.059 0.016 0.000 0.893 181 L HN 0.056 nan 8.230 nan 0.000 0.432 182 V N 0.068 119.994 119.914 0.021 0.000 2.261 182 V HA -0.269 3.851 4.120 -0.000 0.000 0.246 182 V C 2.296 178.398 176.094 0.013 0.000 1.047 182 V CA 1.919 64.229 62.300 0.018 0.000 1.015 182 V CB -0.696 31.143 31.823 0.028 0.000 0.642 182 V HN 0.468 nan 8.190 nan 0.000 0.446 183 N N 0.316 119.025 118.700 0.016 0.000 2.094 183 N HA -0.226 4.514 4.740 -0.000 0.000 0.191 183 N C 1.834 177.348 175.510 0.007 0.000 1.023 183 N CA 1.881 54.936 53.050 0.009 0.000 0.857 183 N CB -0.394 38.099 38.487 0.011 0.000 1.013 183 N HN 0.561 nan 8.380 nan 0.000 0.426 184 K N 1.017 121.423 120.400 0.009 0.000 2.026 184 K HA -0.096 4.224 4.320 -0.000 0.000 0.208 184 K C 1.624 178.227 176.600 0.006 0.000 1.048 184 K CA 1.099 57.391 56.287 0.008 0.000 0.929 184 K CB 0.106 32.612 32.500 0.009 0.000 0.713 184 K HN -0.006 nan 8.250 nan 0.000 0.439 185 E N 0.710 120.914 120.200 0.007 0.000 2.110 185 E HA -0.144 4.206 4.350 -0.000 0.000 0.193 185 E C 1.852 178.453 176.600 0.002 0.000 0.988 185 E CA 1.024 57.427 56.400 0.005 0.000 0.804 185 E CB -0.004 29.699 29.700 0.005 0.000 0.745 185 E HN 0.410 nan 8.360 nan 0.000 0.458 186 L N 0.342 121.566 121.223 0.002 0.000 2.591 186 L HA 0.063 4.402 4.340 -0.000 0.000 0.228 186 L C 0.094 176.964 176.870 -0.001 0.000 1.133 186 L CA 0.017 54.857 54.840 -0.001 0.000 0.880 186 L CB -0.232 41.825 42.059 -0.002 0.000 1.033 186 L HN -0.019 nan 8.230 nan 0.000 0.450 187 K N 0.930 121.330 120.400 0.001 0.000 3.451 187 K HA -0.197 4.123 4.320 -0.000 0.000 0.273 187 K C -0.355 176.244 176.600 -0.001 0.000 0.944 187 K CA 0.487 56.774 56.287 0.000 0.000 0.734 187 K CB -1.756 30.744 32.500 0.000 0.000 1.437 187 K HN 0.337 nan 8.250 nan 0.000 0.454 188 I N 0.000 120.569 120.570 -0.001 0.000 2.984 188 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 188 I CA 0.000 61.298 61.300 -0.003 0.000 1.566 188 I CB 0.000 37.997 38.000 -0.006 0.000 1.214 188 I HN 0.000 nan 8.210 nan 0.000 0.494