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 1orq_1_C DATA FIRST_RESID 18 DATA SEQUENCE IGDVMEHPLV ELGVSYAALL SVIVVVVECT MQLSGEYLVR LYLVDLILVI DATA SEQUENCE ILWADYAYRA YKSGDPAGYV KKTLYEIPAL VPAGLLALIE GHLAGLGLFR DATA SEQUENCE LVRLLRFLRI LLIISRGSKF LSAIADAADK IRFYHLFGAV MLTVLYGAFA DATA SEQUENCE IYIVEYPDPN SSIKSVFDAL WWAVVTATTV GYGDVVPATP IGKVIGIAVM DATA SEQUENCE LTGISALTLL IGTVSNMFQK ILV 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 18 I HA 0.000 nan 4.170 nan 0.000 0.288 18 I C 0.000 176.121 176.117 0.008 0.000 1.063 18 I CA 0.000 61.305 61.300 0.008 0.000 1.566 18 I CB 0.000 38.003 38.000 0.005 0.000 1.214 19 G N 1.852 110.656 108.800 0.006 0.000 3.186 19 G HA2 0.066 4.026 3.960 -0.000 0.000 0.214 19 G HA3 0.066 4.026 3.960 -0.000 0.000 0.214 19 G C 0.127 175.030 174.900 0.006 0.000 1.222 19 G CA 0.913 46.016 45.100 0.005 0.000 0.921 19 G HN 0.533 nan 8.290 nan 0.000 0.504 20 D N -1.050 119.355 120.400 0.008 0.000 2.968 20 D HA 0.119 4.759 4.640 -0.000 0.000 0.301 20 D C 0.397 176.704 176.300 0.012 0.000 1.226 20 D CA -0.786 53.219 54.000 0.009 0.000 0.746 20 D CB 0.127 40.932 40.800 0.009 0.000 1.278 20 D HN 0.046 nan 8.370 nan 0.000 0.544 21 V N 0.883 120.804 119.914 0.011 0.000 5.487 21 V HA -0.338 3.782 4.120 -0.000 0.000 0.302 21 V C 0.738 176.843 176.094 0.018 0.000 0.511 21 V CA 1.070 63.377 62.300 0.013 0.000 0.684 21 V CB -2.238 29.592 31.823 0.012 0.000 0.458 21 V HN 0.801 nan 8.190 nan 0.000 1.195 22 M N -1.527 118.083 119.600 0.016 0.000 4.047 22 M HA -0.163 4.317 4.480 -0.000 0.000 0.157 22 M C 0.380 176.699 176.300 0.031 0.000 1.532 22 M CA 1.193 56.504 55.300 0.019 0.000 1.097 22 M CB -0.247 32.363 32.600 0.016 0.000 1.346 22 M HN 0.648 nan 8.290 nan 0.000 0.190 23 E N 3.070 123.287 120.200 0.030 0.000 2.316 23 E HA 0.035 4.385 4.350 -0.000 0.000 0.275 23 E C 0.970 177.610 176.600 0.067 0.000 1.029 23 E CA -0.344 56.085 56.400 0.049 0.000 0.871 23 E CB 0.876 30.596 29.700 0.033 0.000 1.022 23 E HN 0.557 nan 8.360 nan 0.000 0.418 24 H N 5.450 124.519 119.070 -0.002 0.000 2.307 24 H HA -0.017 4.539 4.556 -0.000 0.000 0.303 24 H C -0.960 174.367 175.328 -0.002 0.000 1.073 24 H CA 1.308 57.356 56.048 -0.001 0.000 1.338 24 H CB -0.644 29.117 29.762 -0.001 0.000 1.389 24 H HN 0.347 nan 8.280 nan 0.000 0.503 25 P HA -0.157 nan 4.420 nan 0.000 0.216 25 P C 1.369 178.639 177.300 -0.051 0.000 1.157 25 P CA 1.430 64.565 63.100 0.059 0.000 0.880 25 P CB -0.268 31.491 31.700 0.098 0.000 0.791 26 L N -1.716 119.487 121.223 -0.034 0.000 2.747 26 L HA 0.004 4.344 4.340 -0.000 0.000 0.248 26 L C 1.334 178.169 176.870 -0.058 0.000 1.191 26 L CA 0.060 54.877 54.840 -0.039 0.000 1.003 26 L CB -0.502 41.545 42.059 -0.019 0.000 1.235 26 L HN -0.073 nan 8.230 nan 0.000 0.426 27 V N -0.662 119.185 119.914 -0.111 0.000 3.097 27 V HA -0.045 4.075 4.120 -0.000 0.000 0.223 27 V C 1.850 177.875 176.094 -0.116 0.000 1.199 27 V CA 0.684 62.912 62.300 -0.119 0.000 1.260 27 V CB 0.032 31.751 31.823 -0.174 0.000 1.155 27 V HN 0.463 nan 8.190 nan 0.000 0.509 28 E N 1.051 121.140 120.200 -0.186 0.000 2.515 28 E HA -0.100 4.250 4.350 -0.000 0.000 0.201 28 E C 1.404 177.969 176.600 -0.058 0.000 1.071 28 E CA 0.922 57.249 56.400 -0.122 0.000 0.880 28 E CB -0.085 29.522 29.700 -0.155 0.000 0.828 28 E HN 0.492 nan 8.360 nan 0.000 0.540 29 L N -0.547 120.647 121.223 -0.049 0.000 2.526 29 L HA 0.449 4.789 4.340 -0.000 0.000 0.210 29 L C 2.059 178.941 176.870 0.020 0.000 1.048 29 L CA 1.385 56.217 54.840 -0.013 0.000 0.852 29 L CB -0.514 41.529 42.059 -0.028 0.000 1.128 29 L HN 0.157 nan 8.230 nan 0.000 0.482 30 G N -0.575 108.229 108.800 0.007 0.000 2.479 30 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.220 30 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.220 30 G C 1.188 176.129 174.900 0.068 0.000 1.115 30 G CA 1.239 46.364 45.100 0.041 0.000 0.757 30 G HN 0.303 nan 8.290 nan 0.000 0.560 31 V N -0.045 119.891 119.914 0.037 0.000 3.590 31 V HA 0.085 4.205 4.120 -0.000 0.000 0.265 31 V C 2.554 178.673 176.094 0.041 0.000 1.239 31 V CA 1.345 63.664 62.300 0.031 0.000 1.117 31 V CB 0.746 32.573 31.823 0.006 0.000 0.818 31 V HN 0.412 nan 8.190 nan 0.000 0.451 32 S N -0.955 114.780 115.700 0.059 0.000 2.470 32 S HA -0.068 4.402 4.470 -0.000 0.000 0.225 32 S C 1.793 176.467 174.600 0.122 0.000 1.006 32 S CA 0.596 58.836 58.200 0.066 0.000 0.934 32 S CB -0.111 63.121 63.200 0.054 0.000 0.778 32 S HN 0.644 nan 8.310 nan 0.000 0.517 33 Y N 1.909 122.203 120.300 -0.010 0.000 2.314 33 Y HA 0.358 4.908 4.550 -0.000 0.000 0.294 33 Y C 2.268 178.165 175.900 -0.005 0.000 1.119 33 Y CA 0.568 58.664 58.100 -0.006 0.000 1.179 33 Y CB -0.748 37.709 38.460 -0.006 0.000 1.025 33 Y HN 0.277 nan 8.280 nan 0.000 0.541 34 A N -0.176 122.658 122.820 0.023 0.000 2.121 34 A HA 0.056 4.376 4.320 -0.000 0.000 0.218 34 A C 2.214 179.754 177.584 -0.073 0.000 1.154 34 A CA 1.352 53.355 52.037 -0.057 0.000 0.679 34 A CB -1.045 17.954 19.000 -0.002 0.000 0.795 34 A HN 0.456 nan 8.150 nan 0.000 0.458 35 A N -1.363 121.431 122.820 -0.043 0.000 2.132 35 A HA 0.336 4.656 4.320 -0.000 0.000 0.213 35 A C 1.860 179.408 177.584 -0.060 0.000 1.154 35 A CA 1.092 53.107 52.037 -0.037 0.000 0.753 35 A CB -0.213 18.782 19.000 -0.008 0.000 0.826 35 A HN 0.521 nan 8.150 nan 0.000 0.469 36 L N -0.916 120.244 121.223 -0.105 0.000 2.269 36 L HA 0.260 4.600 4.340 -0.000 0.000 0.200 36 L C 2.066 178.824 176.870 -0.187 0.000 1.069 36 L CA 1.177 55.945 54.840 -0.121 0.000 0.804 36 L CB -0.435 41.568 42.059 -0.094 0.000 0.987 36 L HN 0.309 nan 8.230 nan 0.000 0.468 37 L N -0.280 120.745 121.223 -0.329 0.000 1.989 37 L HA -0.228 4.112 4.340 -0.000 0.000 0.211 37 L C 2.736 179.516 176.870 -0.151 0.000 1.071 37 L CA 1.663 56.329 54.840 -0.290 0.000 0.749 37 L CB -0.966 40.870 42.059 -0.372 0.000 0.890 37 L HN 0.498 nan 8.230 nan 0.000 0.431 38 S N -0.383 115.242 115.700 -0.125 0.000 2.389 38 S HA -0.231 4.239 4.470 -0.000 0.000 0.231 38 S C 1.884 176.451 174.600 -0.056 0.000 1.052 38 S CA 1.725 59.881 58.200 -0.073 0.000 1.053 38 S CB -1.248 61.917 63.200 -0.057 0.000 0.886 38 S HN 0.201 nan 8.310 nan 0.000 0.456 39 V N 2.871 122.750 119.914 -0.058 0.000 2.220 39 V HA -0.211 3.909 4.120 -0.000 0.000 0.246 39 V C 2.522 178.597 176.094 -0.032 0.000 1.049 39 V CA 2.217 64.494 62.300 -0.039 0.000 1.003 39 V CB -0.981 30.820 31.823 -0.036 0.000 0.634 39 V HN 0.519 nan 8.190 nan 0.000 0.444 40 I N 0.171 120.717 120.570 -0.040 0.000 2.087 40 I HA -0.288 3.882 4.170 -0.000 0.000 0.240 40 I C 2.397 178.502 176.117 -0.020 0.000 1.054 40 I CA 1.886 63.172 61.300 -0.025 0.000 1.311 40 I CB -0.857 37.122 38.000 -0.036 0.000 1.024 40 I HN 0.171 nan 8.210 nan 0.000 0.402 41 V N 0.417 120.310 119.914 -0.034 0.000 2.370 41 V HA -0.281 3.839 4.120 -0.000 0.000 0.252 41 V C 2.354 178.440 176.094 -0.013 0.000 1.068 41 V CA 1.790 64.075 62.300 -0.024 0.000 1.061 41 V CB -0.836 30.967 31.823 -0.034 0.000 0.656 41 V HN 0.297 nan 8.190 nan 0.000 0.455 42 V N -0.481 119.425 119.914 -0.014 0.000 2.273 42 V HA -0.171 3.949 4.120 -0.000 0.000 0.242 42 V C 2.402 178.498 176.094 0.003 0.000 1.035 42 V CA 1.841 64.137 62.300 -0.007 0.000 1.013 42 V CB -0.147 31.670 31.823 -0.010 0.000 0.652 42 V HN 0.397 nan 8.190 nan 0.000 0.452 43 V N -0.137 119.780 119.914 0.005 0.000 2.250 43 V HA -0.307 3.813 4.120 -0.000 0.000 0.250 43 V C 2.393 178.505 176.094 0.030 0.000 1.060 43 V CA 2.287 64.599 62.300 0.019 0.000 1.030 43 V CB -0.928 30.909 31.823 0.024 0.000 0.643 43 V HN 0.377 nan 8.190 nan 0.000 0.445 44 V N -0.257 119.671 119.914 0.024 0.000 2.233 44 V HA -0.353 3.767 4.120 -0.000 0.000 0.247 44 V C 2.556 178.667 176.094 0.027 0.000 1.050 44 V CA 2.543 64.860 62.300 0.028 0.000 1.010 44 V CB -0.631 31.200 31.823 0.014 0.000 0.637 44 V HN 0.679 nan 8.190 nan 0.000 0.444 45 E N -0.983 119.227 120.200 0.016 0.000 2.086 45 E HA -0.312 4.038 4.350 -0.000 0.000 0.200 45 E C 2.123 178.735 176.600 0.019 0.000 1.012 45 E CA 2.142 58.551 56.400 0.015 0.000 0.812 45 E CB -0.209 29.495 29.700 0.007 0.000 0.743 45 E HN 0.671 nan 8.360 nan 0.000 0.453 46 C N 0.069 119.379 119.300 0.017 0.000 2.472 46 C HA 0.008 4.468 4.460 -0.000 0.000 0.278 46 C C 2.556 177.558 174.990 0.020 0.000 1.447 46 C CA 0.785 59.810 59.018 0.012 0.000 1.773 46 C CB -0.920 26.822 27.740 0.004 0.000 1.793 46 C HN 0.514 nan 8.230 nan 0.000 0.544 47 T N 0.514 115.098 114.554 0.050 0.000 2.978 47 T HA 0.023 4.373 4.350 -0.000 0.000 0.262 47 T C 1.668 176.434 174.700 0.109 0.000 1.063 47 T CA 0.928 63.092 62.100 0.107 0.000 1.140 47 T CB -0.133 68.825 68.868 0.149 0.000 0.886 47 T HN 0.478 nan 8.240 nan 0.000 0.470 48 M N 1.007 120.644 119.600 0.062 0.000 2.619 48 M HA 0.046 4.526 4.480 -0.000 0.000 0.251 48 M C 2.278 178.597 176.300 0.031 0.000 1.106 48 M CA 0.800 56.125 55.300 0.043 0.000 1.086 48 M CB -0.070 32.547 32.600 0.029 0.000 1.465 48 M HN 0.148 nan 8.290 nan 0.000 0.506 49 Q N 1.008 120.824 119.800 0.027 0.000 2.274 49 Q HA -0.049 4.291 4.340 -0.000 0.000 0.198 49 Q C 2.007 178.001 176.000 -0.009 0.000 0.955 49 Q CA 0.892 56.702 55.803 0.012 0.000 0.859 49 Q CB -0.350 28.393 28.738 0.009 0.000 0.956 49 Q HN 0.458 nan 8.270 nan 0.000 0.516 50 L N 1.757 122.969 121.223 -0.019 0.000 1.963 50 L HA -0.183 4.157 4.340 -0.000 0.000 0.220 50 L C 2.205 179.071 176.870 -0.007 0.000 1.076 50 L CA 3.092 57.886 54.840 -0.075 0.000 0.772 50 L CB -1.332 40.593 42.059 -0.223 0.000 0.892 50 L HN 0.330 nan 8.230 nan 0.000 0.435 51 S N -1.514 114.271 115.700 0.141 0.000 2.603 51 S HA 0.096 4.566 4.470 -0.000 0.000 0.229 51 S C 1.670 176.232 174.600 -0.063 0.000 0.972 51 S CA 0.313 58.600 58.200 0.144 0.000 0.935 51 S CB -0.802 62.511 63.200 0.190 0.000 0.769 51 S HN 0.583 nan 8.310 nan 0.000 0.536 52 G N 0.401 109.140 108.800 -0.101 0.000 2.833 52 G HA2 0.127 4.087 3.960 -0.000 0.000 0.210 52 G HA3 0.127 4.087 3.960 -0.000 0.000 0.210 52 G C 0.325 175.002 174.900 -0.373 0.000 1.139 52 G CA -0.392 44.556 45.100 -0.253 0.000 0.771 52 G HN 0.356 nan 8.290 nan 0.000 0.535 53 E N 1.111 121.214 120.200 -0.162 0.000 2.603 53 E HA -0.035 4.315 4.350 -0.000 0.000 0.242 53 E C -0.775 175.752 176.600 -0.122 0.000 1.083 53 E CA 0.068 56.420 56.400 -0.078 0.000 0.950 53 E CB -0.071 29.595 29.700 -0.056 0.000 0.952 53 E HN 0.427 nan 8.360 nan 0.000 0.498 54 Y N 5.044 125.336 120.300 -0.014 0.000 2.570 54 Y HA 0.100 4.650 4.550 -0.000 0.000 0.336 54 Y C 1.124 176.984 175.900 -0.067 0.000 1.284 54 Y CA -0.061 58.035 58.100 -0.008 0.000 1.761 54 Y CB 0.110 38.575 38.460 0.008 0.000 1.724 54 Y HN 0.463 nan 8.280 nan 0.000 0.455 55 L N -0.655 120.539 121.223 -0.048 0.000 1.322 55 L HA -0.068 4.272 4.340 -0.000 0.000 0.115 55 L C 0.827 177.506 176.870 -0.317 0.000 1.369 55 L CA 0.666 55.337 54.840 -0.281 0.000 1.220 55 L CB -0.577 41.370 42.059 -0.187 0.000 2.513 55 L HN 0.106 nan 8.230 nan 0.000 0.472 56 V N 1.358 121.183 119.914 -0.147 0.000 2.256 56 V HA -0.003 4.117 4.120 -0.000 0.000 0.240 56 V C 2.547 178.622 176.094 -0.032 0.000 1.036 56 V CA 2.022 64.265 62.300 -0.095 0.000 1.008 56 V CB -0.621 31.157 31.823 -0.075 0.000 0.648 56 V HN 0.462 nan 8.190 nan 0.000 0.453 57 R N 0.237 120.717 120.500 -0.034 0.000 2.119 57 R HA -0.026 4.314 4.340 -0.000 0.000 0.222 57 R C 2.061 178.396 176.300 0.059 0.000 1.088 57 R CA 1.213 57.313 56.100 0.002 0.000 0.984 57 R CB -0.797 29.467 30.300 -0.059 0.000 0.884 57 R HN 0.423 nan 8.270 nan 0.000 0.447 58 L N 0.463 121.732 121.223 0.077 0.000 2.353 58 L HA -0.094 4.246 4.340 -0.000 0.000 0.220 58 L C 1.258 178.374 176.870 0.409 0.000 1.133 58 L CA 1.605 56.582 54.840 0.229 0.000 0.798 58 L CB -0.352 41.869 42.059 0.271 0.000 0.922 58 L HN 0.202 nan 8.230 nan 0.000 0.445 59 Y N -3.395 116.921 120.300 0.027 0.000 2.539 59 Y HA -0.023 4.527 4.550 -0.000 0.000 0.284 59 Y C 2.086 177.987 175.900 0.002 0.000 1.134 59 Y CA -0.168 57.938 58.100 0.010 0.000 1.251 59 Y CB 0.239 38.702 38.460 0.004 0.000 1.260 59 Y HN 0.115 nan 8.280 nan 0.000 0.528 60 L N 0.031 121.360 121.223 0.176 0.000 2.083 60 L HA -0.151 4.189 4.340 -0.000 0.000 0.209 60 L C 1.856 178.766 176.870 0.067 0.000 1.083 60 L CA 1.471 56.366 54.840 0.092 0.000 0.752 60 L CB -0.649 41.451 42.059 0.068 0.000 0.899 60 L HN -0.005 nan 8.230 nan 0.000 0.433 61 V N -0.686 119.283 119.914 0.091 0.000 2.256 61 V HA -0.202 3.918 4.120 -0.000 0.000 0.240 61 V C 1.945 178.069 176.094 0.050 0.000 1.036 61 V CA 1.769 64.126 62.300 0.095 0.000 1.008 61 V CB -0.777 31.155 31.823 0.182 0.000 0.648 61 V HN 0.312 nan 8.190 nan 0.000 0.453 62 D N -0.150 120.261 120.400 0.019 0.000 2.389 62 D HA -0.143 4.497 4.640 -0.000 0.000 0.221 62 D C 1.557 177.795 176.300 -0.104 0.000 0.974 62 D CA 0.774 54.693 54.000 -0.135 0.000 0.923 62 D CB 0.028 40.741 40.800 -0.146 0.000 0.892 62 D HN 0.335 nan 8.370 nan 0.000 0.518 63 L N -0.582 120.612 121.223 -0.049 0.000 2.262 63 L HA 0.208 4.548 4.340 -0.000 0.000 0.197 63 L C 1.688 178.538 176.870 -0.033 0.000 1.073 63 L CA 0.823 55.631 54.840 -0.053 0.000 0.800 63 L CB -0.239 41.803 42.059 -0.028 0.000 0.987 63 L HN -0.030 nan 8.230 nan 0.000 0.470 64 I N -0.120 120.444 120.570 -0.010 0.000 2.300 64 I HA -0.346 3.824 4.170 -0.000 0.000 0.252 64 I C 2.479 178.593 176.117 -0.006 0.000 1.119 64 I CA 1.585 62.884 61.300 -0.003 0.000 1.384 64 I CB -0.227 37.770 38.000 -0.004 0.000 1.062 64 I HN 0.390 nan 8.210 nan 0.000 0.426 65 L N 0.222 121.435 121.223 -0.017 0.000 1.994 65 L HA -0.217 4.123 4.340 -0.000 0.000 0.208 65 L C 2.601 179.441 176.870 -0.049 0.000 1.071 65 L CA 1.465 56.288 54.840 -0.029 0.000 0.745 65 L CB -0.138 41.892 42.059 -0.049 0.000 0.892 65 L HN -0.003 nan 8.230 nan 0.000 0.431 66 V N 0.829 120.713 119.914 -0.050 0.000 2.252 66 V HA -0.349 3.771 4.120 -0.000 0.000 0.249 66 V C 2.358 178.457 176.094 0.008 0.000 1.056 66 V CA 2.366 64.639 62.300 -0.045 0.000 1.022 66 V CB -0.566 31.199 31.823 -0.097 0.000 0.641 66 V HN 0.446 nan 8.190 nan 0.000 0.445 67 I N -0.479 120.100 120.570 0.015 0.000 2.700 67 I HA -0.198 3.972 4.170 -0.000 0.000 0.261 67 I C 2.139 178.303 176.117 0.078 0.000 1.219 67 I CA 0.979 62.327 61.300 0.080 0.000 1.463 67 I CB -0.403 37.631 38.000 0.055 0.000 1.092 67 I HN 0.228 nan 8.210 nan 0.000 0.452 68 I N 0.351 120.924 120.570 0.005 0.000 2.333 68 I HA -0.174 3.996 4.170 -0.000 0.000 0.246 68 I C 2.369 178.442 176.117 -0.073 0.000 1.106 68 I CA 1.620 62.880 61.300 -0.068 0.000 1.411 68 I CB -0.674 37.205 38.000 -0.201 0.000 1.082 68 I HN 0.240 nan 8.210 nan 0.000 0.420 69 L N -1.284 119.917 121.223 -0.037 0.000 2.007 69 L HA -0.186 4.154 4.340 -0.000 0.000 0.205 69 L C 2.568 179.578 176.870 0.234 0.000 1.073 69 L CA 1.259 56.142 54.840 0.071 0.000 0.744 69 L CB -1.034 41.086 42.059 0.102 0.000 0.898 69 L HN 0.225 nan 8.230 nan 0.000 0.435 70 W N 1.272 122.588 121.300 0.026 0.000 2.318 70 W HA -0.253 4.407 4.660 -0.000 0.000 0.313 70 W C 2.537 179.114 176.519 0.095 0.000 1.221 70 W CA 1.943 59.315 57.345 0.045 0.000 1.266 70 W CB -0.246 29.215 29.460 0.002 0.000 1.150 70 W HN 0.148 nan 8.180 nan 0.000 0.496 71 A N -0.991 121.963 122.820 0.224 0.000 2.209 71 A HA -0.090 4.230 4.320 -0.000 0.000 0.212 71 A C 1.544 179.182 177.584 0.089 0.000 1.158 71 A CA 1.870 53.967 52.037 0.100 0.000 0.742 71 A CB -0.658 18.400 19.000 0.097 0.000 0.790 71 A HN 0.380 nan 8.150 nan 0.000 0.472 72 D N -1.811 118.663 120.400 0.124 0.000 2.394 72 D HA -0.136 4.504 4.640 -0.000 0.000 0.237 72 D C 1.717 178.140 176.300 0.205 0.000 1.028 72 D CA 0.899 54.976 54.000 0.129 0.000 0.937 72 D CB -0.604 40.253 40.800 0.095 0.000 1.072 72 D HN 0.260 nan 8.370 nan 0.000 0.457 73 Y N 1.416 121.784 120.300 0.113 0.000 2.132 73 Y HA -0.278 4.272 4.550 -0.000 0.000 0.280 73 Y C 2.183 178.133 175.900 0.084 0.000 1.193 73 Y CA 2.535 60.726 58.100 0.151 0.000 1.157 73 Y CB -0.830 37.736 38.460 0.177 0.000 0.966 73 Y HN 0.093 nan 8.280 nan 0.000 0.511 74 A N -0.850 122.136 122.820 0.277 0.000 1.940 74 A HA -0.276 4.044 4.320 -0.000 0.000 0.219 74 A C 2.196 179.806 177.584 0.043 0.000 1.176 74 A CA 1.836 53.934 52.037 0.101 0.000 0.631 74 A CB -1.531 17.410 19.000 -0.098 0.000 0.814 74 A HN 0.736 nan 8.150 nan 0.000 0.446 75 Y N 0.348 120.621 120.300 -0.044 0.000 2.220 75 Y HA -0.106 4.444 4.550 -0.000 0.000 0.291 75 Y C 2.380 178.198 175.900 -0.136 0.000 1.129 75 Y CA 1.633 59.702 58.100 -0.051 0.000 1.161 75 Y CB -0.039 38.402 38.460 -0.032 0.000 0.997 75 Y HN 0.202 nan 8.280 nan 0.000 0.522 76 R N -0.036 120.394 120.500 -0.117 0.000 2.328 76 R HA -0.036 4.304 4.340 -0.000 0.000 0.207 76 R C 1.873 177.588 176.300 -0.975 0.000 1.056 76 R CA 0.794 56.658 56.100 -0.393 0.000 1.016 76 R CB -0.312 29.830 30.300 -0.264 0.000 0.872 76 R HN 0.418 nan 8.270 nan 0.000 0.471 77 A N -0.242 122.118 122.820 -0.767 0.000 2.063 77 A HA -0.066 4.254 4.320 -0.000 0.000 0.211 77 A C 1.710 179.067 177.584 -0.378 0.000 1.177 77 A CA 0.071 51.659 52.037 -0.749 0.000 0.759 77 A CB -0.209 18.704 19.000 -0.144 0.000 0.857 77 A HN 0.316 nan 8.150 nan 0.000 0.468 78 Y N 0.792 120.846 120.300 -0.411 0.000 2.395 78 Y HA 0.106 4.656 4.550 -0.000 0.000 0.293 78 Y C 1.696 177.374 175.900 -0.370 0.000 1.123 78 Y CA 1.375 59.274 58.100 -0.334 0.000 1.227 78 Y CB -0.034 38.231 38.460 -0.325 0.000 1.012 78 Y HN 0.160 nan 8.280 nan 0.000 0.552 79 K N 0.039 120.125 120.400 -0.524 0.000 2.616 79 K HA -0.051 4.269 4.320 -0.000 0.000 0.192 79 K C 1.378 177.738 176.600 -0.400 0.000 1.031 79 K CA 0.945 56.947 56.287 -0.475 0.000 1.004 79 K CB -0.145 32.111 32.500 -0.407 0.000 0.810 79 K HN 0.402 nan 8.250 nan 0.000 0.497 80 S N -2.335 113.113 115.700 -0.419 0.000 2.603 80 S HA 0.199 4.669 4.470 -0.000 0.000 0.232 80 S C 1.440 175.890 174.600 -0.250 0.000 1.016 80 S CA 0.215 58.248 58.200 -0.277 0.000 0.976 80 S CB 0.739 63.817 63.200 -0.204 0.000 0.921 80 S HN 0.364 nan 8.310 nan 0.000 0.516 81 G N 1.850 110.421 108.800 -0.381 0.000 2.674 81 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.236 81 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.236 81 G C -0.075 174.718 174.900 -0.177 0.000 1.178 81 G CA 0.550 45.461 45.100 -0.315 0.000 0.721 81 G HN 0.601 nan 8.290 nan 0.000 0.515 82 D N 2.023 122.356 120.400 -0.111 0.000 2.339 82 D HA 0.400 5.040 4.640 -0.000 0.000 0.241 82 D C -0.249 176.054 176.300 0.005 0.000 1.183 82 D CA -1.402 52.578 54.000 -0.034 0.000 0.859 82 D CB 1.792 42.591 40.800 -0.002 0.000 1.067 82 D HN 0.229 nan 8.370 nan 0.000 0.484 83 P HA -0.072 nan 4.420 nan 0.000 0.212 83 P C 0.888 178.259 177.300 0.119 0.000 1.179 83 P CA 0.759 63.899 63.100 0.068 0.000 0.898 83 P CB 0.338 32.074 31.700 0.059 0.000 0.775 84 A N -0.065 122.808 122.820 0.087 0.000 2.067 84 A HA 0.135 4.455 4.320 -0.000 0.000 0.217 84 A C 2.537 180.174 177.584 0.087 0.000 1.156 84 A CA 1.380 53.471 52.037 0.090 0.000 0.683 84 A CB -1.775 17.258 19.000 0.055 0.000 0.808 84 A HN 0.293 nan 8.150 nan 0.000 0.455 85 G N -1.142 107.702 108.800 0.074 0.000 2.440 85 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.218 85 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.218 85 G C 1.501 176.457 174.900 0.095 0.000 1.154 85 G CA 1.343 46.478 45.100 0.059 0.000 0.767 85 G HN 0.526 nan 8.290 nan 0.000 0.552 86 Y N 1.238 121.541 120.300 0.004 0.000 2.224 86 Y HA -0.096 4.454 4.550 -0.000 0.000 0.289 86 Y C 2.887 178.842 175.900 0.091 0.000 1.146 86 Y CA 1.082 59.184 58.100 0.003 0.000 1.182 86 Y CB -0.267 38.161 38.460 -0.054 0.000 0.983 86 Y HN 0.057 nan 8.280 nan 0.000 0.524 87 V N 0.291 120.282 119.914 0.129 0.000 2.295 87 V HA -0.313 3.807 4.120 -0.000 0.000 0.246 87 V C 2.404 178.525 176.094 0.044 0.000 1.049 87 V CA 2.215 64.590 62.300 0.125 0.000 1.024 87 V CB -0.574 31.331 31.823 0.137 0.000 0.648 87 V HN 0.265 nan 8.190 nan 0.000 0.447 88 K N 0.154 120.573 120.400 0.030 0.000 2.025 88 K HA -0.173 4.147 4.320 -0.000 0.000 0.207 88 K C 2.264 178.883 176.600 0.031 0.000 1.049 88 K CA 1.434 57.734 56.287 0.021 0.000 0.933 88 K CB -0.242 32.251 32.500 -0.011 0.000 0.714 88 K HN 0.414 nan 8.250 nan 0.000 0.438 89 K N 0.011 120.407 120.400 -0.006 0.000 2.173 89 K HA -0.160 4.160 4.320 -0.000 0.000 0.207 89 K C 2.072 178.683 176.600 0.017 0.000 1.046 89 K CA 1.844 58.142 56.287 0.019 0.000 0.929 89 K CB -0.148 32.326 32.500 -0.042 0.000 0.720 89 K HN 0.176 nan 8.250 nan 0.000 0.453 90 T N 1.508 116.021 114.554 -0.069 0.000 2.735 90 T HA -0.006 4.344 4.350 -0.000 0.000 0.256 90 T C 1.787 176.514 174.700 0.044 0.000 1.042 90 T CA 0.760 62.835 62.100 -0.042 0.000 1.147 90 T CB -0.194 68.657 68.868 -0.028 0.000 0.865 90 T HN 0.088 nan 8.240 nan 0.000 0.421 91 L N 0.052 121.314 121.223 0.065 0.000 2.263 91 L HA -0.156 4.184 4.340 -0.000 0.000 0.216 91 L C 2.286 179.223 176.870 0.112 0.000 1.111 91 L CA 1.320 56.205 54.840 0.076 0.000 0.773 91 L CB -0.521 41.580 42.059 0.070 0.000 0.906 91 L HN 0.291 nan 8.230 nan 0.000 0.439 92 Y N 0.471 120.760 120.300 -0.018 0.000 2.205 92 Y HA -0.075 4.475 4.550 -0.000 0.000 0.292 92 Y C 2.591 178.480 175.900 -0.018 0.000 1.119 92 Y CA 1.065 59.153 58.100 -0.019 0.000 1.117 92 Y CB 0.058 38.504 38.460 -0.023 0.000 1.037 92 Y HN -0.004 nan 8.280 nan 0.000 0.510 93 E N 0.603 120.760 120.200 -0.072 0.000 2.204 93 E HA -0.076 4.274 4.350 -0.000 0.000 0.195 93 E C 0.125 176.654 176.600 -0.117 0.000 0.990 93 E CA 1.090 57.396 56.400 -0.157 0.000 0.821 93 E CB -0.069 29.603 29.700 -0.048 0.000 0.750 93 E HN 0.449 nan 8.360 nan 0.000 0.477 94 I N 2.564 123.103 120.570 -0.053 0.000 2.557 94 I HA 0.067 4.237 4.170 -0.000 0.000 0.277 94 I C -1.525 174.583 176.117 -0.015 0.000 1.106 94 I CA -1.486 59.807 61.300 -0.011 0.000 1.180 94 I CB 1.613 39.638 38.000 0.042 0.000 1.392 94 I HN -0.145 nan 8.210 nan 0.000 0.506 95 P HA -0.246 nan 4.420 nan 0.000 0.215 95 P C 1.476 178.758 177.300 -0.031 0.000 1.157 95 P CA 1.574 64.638 63.100 -0.060 0.000 0.868 95 P CB 0.410 32.043 31.700 -0.112 0.000 0.788 96 A N 0.197 122.995 122.820 -0.036 0.000 2.024 96 A HA -0.152 4.168 4.320 -0.000 0.000 0.220 96 A C 2.406 180.025 177.584 0.058 0.000 1.164 96 A CA 1.173 53.212 52.037 0.005 0.000 0.643 96 A CB -1.763 17.266 19.000 0.047 0.000 0.806 96 A HN 0.200 nan 8.150 nan 0.000 0.451 97 L N -0.330 120.931 121.223 0.065 0.000 2.263 97 L HA -0.180 4.160 4.340 -0.000 0.000 0.216 97 L C 2.056 178.951 176.870 0.042 0.000 1.111 97 L CA 1.328 56.205 54.840 0.062 0.000 0.773 97 L CB -0.035 42.059 42.059 0.059 0.000 0.906 97 L HN 0.321 nan 8.230 nan 0.000 0.439 98 V N -0.390 119.542 119.914 0.031 0.000 2.575 98 V HA 0.007 4.127 4.120 -0.000 0.000 0.242 98 V C -0.483 175.621 176.094 0.017 0.000 1.045 98 V CA 0.915 63.229 62.300 0.023 0.000 1.065 98 V CB -1.665 30.172 31.823 0.023 0.000 0.717 98 V HN 0.353 nan 8.190 nan 0.000 0.467 99 P HA -0.065 nan 4.420 nan 0.000 0.223 99 P C 1.487 178.797 177.300 0.017 0.000 1.151 99 P CA 1.786 64.891 63.100 0.008 0.000 0.787 99 P CB 0.201 31.898 31.700 -0.005 0.000 0.788 100 A N 0.932 123.770 122.820 0.030 0.000 1.854 100 A HA 0.035 4.355 4.320 -0.000 0.000 0.214 100 A C 2.631 180.232 177.584 0.029 0.000 1.192 100 A CA 1.787 53.847 52.037 0.040 0.000 0.611 100 A CB -1.933 17.103 19.000 0.060 0.000 0.832 100 A HN 0.253 nan 8.150 nan 0.000 0.442 101 G N 0.088 108.902 108.800 0.025 0.000 2.469 101 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.219 101 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.219 101 G C 1.554 176.461 174.900 0.012 0.000 1.150 101 G CA 1.219 46.328 45.100 0.016 0.000 0.763 101 G HN 0.429 nan 8.290 nan 0.000 0.561 102 L N -0.140 121.089 121.223 0.010 0.000 2.083 102 L HA -0.000 4.340 4.340 -0.000 0.000 0.209 102 L C 2.917 179.792 176.870 0.009 0.000 1.083 102 L CA 0.440 55.282 54.840 0.004 0.000 0.752 102 L CB -0.346 41.713 42.059 0.001 0.000 0.899 102 L HN 0.196 nan 8.230 nan 0.000 0.433 103 L N -0.526 120.706 121.223 0.016 0.000 2.046 103 L HA -0.202 4.138 4.340 -0.000 0.000 0.208 103 L C 2.925 179.811 176.870 0.027 0.000 1.077 103 L CA 1.158 56.011 54.840 0.022 0.000 0.747 103 L CB -0.776 41.299 42.059 0.026 0.000 0.896 103 L HN 0.259 nan 8.230 nan 0.000 0.432 104 A N 0.056 122.891 122.820 0.025 0.000 1.883 104 A HA -0.211 4.109 4.320 -0.000 0.000 0.217 104 A C 2.196 179.797 177.584 0.027 0.000 1.186 104 A CA 1.461 53.514 52.037 0.026 0.000 0.624 104 A CB -0.651 18.360 19.000 0.019 0.000 0.822 104 A HN 0.274 nan 8.150 nan 0.000 0.444 105 L N -0.380 120.855 121.223 0.019 0.000 2.046 105 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 105 L C 2.467 179.358 176.870 0.035 0.000 1.077 105 L CA 1.728 56.579 54.840 0.018 0.000 0.747 105 L CB -1.151 40.903 42.059 -0.008 0.000 0.896 105 L HN 0.447 nan 8.230 nan 0.000 0.432 106 I N -0.686 119.901 120.570 0.028 0.000 2.353 106 I HA -0.253 3.917 4.170 -0.000 0.000 0.248 106 I C 2.525 178.678 176.117 0.060 0.000 1.119 106 I CA 0.846 62.172 61.300 0.042 0.000 1.417 106 I CB -0.244 37.771 38.000 0.026 0.000 1.078 106 I HN 0.326 nan 8.210 nan 0.000 0.421 107 E N 1.638 121.868 120.200 0.050 0.000 2.031 107 E HA -0.203 4.147 4.350 -0.000 0.000 0.193 107 E C 2.325 178.954 176.600 0.050 0.000 0.994 107 E CA 1.516 57.947 56.400 0.051 0.000 0.800 107 E CB -0.298 29.435 29.700 0.054 0.000 0.752 107 E HN 0.455 nan 8.360 nan 0.000 0.447 108 G N -0.148 108.687 108.800 0.058 0.000 2.450 108 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.220 108 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.220 108 G C 1.540 176.477 174.900 0.061 0.000 1.130 108 G CA 0.997 46.131 45.100 0.057 0.000 0.760 108 G HN 0.398 nan 8.290 nan 0.000 0.557 109 H N -0.267 118.788 119.070 -0.026 0.000 2.512 109 H HA 0.218 4.774 4.556 -0.000 0.000 0.279 109 H C 2.427 177.715 175.328 -0.065 0.000 0.999 109 H CA 0.235 56.261 56.048 -0.038 0.000 1.283 109 H CB 0.230 29.975 29.762 -0.027 0.000 1.421 109 H HN 0.263 nan 8.280 nan 0.000 0.554 110 L N -0.242 120.973 121.223 -0.014 0.000 2.131 110 L HA -0.056 4.284 4.340 -0.000 0.000 0.206 110 L C 2.883 179.611 176.870 -0.236 0.000 1.087 110 L CA 0.822 55.602 54.840 -0.099 0.000 0.767 110 L CB -0.436 41.595 42.059 -0.047 0.000 0.917 110 L HN 0.219 nan 8.230 nan 0.000 0.441 111 A N 0.573 123.285 122.820 -0.181 0.000 1.858 111 A HA -0.131 4.189 4.320 -0.000 0.000 0.216 111 A C 2.353 179.768 177.584 -0.281 0.000 1.190 111 A CA 1.664 53.553 52.037 -0.247 0.000 0.617 111 A CB -1.375 17.634 19.000 0.015 0.000 0.827 111 A HN 0.414 nan 8.150 nan 0.000 0.443 112 G N -0.570 108.128 108.800 -0.170 0.000 2.532 112 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.222 112 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.222 112 G C 1.177 175.945 174.900 -0.220 0.000 1.102 112 G CA 1.052 46.054 45.100 -0.164 0.000 0.742 112 G HN 0.451 nan 8.290 nan 0.000 0.577 113 L N 0.258 121.306 121.223 -0.292 0.000 2.741 113 L HA 0.290 4.630 4.340 -0.000 0.000 0.237 113 L C 1.850 178.539 176.870 -0.302 0.000 1.178 113 L CA 0.158 54.843 54.840 -0.259 0.000 0.973 113 L CB 0.018 41.935 42.059 -0.238 0.000 1.255 113 L HN 0.288 nan 8.230 nan 0.000 0.498 114 G N 1.063 109.572 108.800 -0.485 0.000 2.203 114 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.263 114 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.263 114 G C 0.305 174.811 174.900 -0.657 0.000 1.012 114 G CA 0.127 44.841 45.100 -0.643 0.000 0.749 114 G HN 0.353 nan 8.290 nan 0.000 0.512 115 L N 0.271 121.111 121.223 -0.639 0.000 2.598 115 L HA 0.425 4.765 4.340 -0.000 0.000 0.241 115 L C 1.428 178.097 176.870 -0.335 0.000 1.244 115 L CA -0.697 53.939 54.840 -0.340 0.000 1.198 115 L CB -0.252 41.684 42.059 -0.206 0.000 1.448 115 L HN 0.181 nan 8.230 nan 0.000 0.406 116 F N -0.459 119.491 119.950 -0.000 0.000 2.456 116 F HA -0.062 4.465 4.527 -0.000 0.000 0.298 116 F C 2.535 178.339 175.800 0.006 0.000 1.104 116 F CA 0.243 58.245 58.000 0.004 0.000 1.435 116 F CB -0.109 38.892 39.000 0.002 0.000 1.078 116 F HN 0.287 nan 8.300 nan 0.000 0.546 117 R N 1.296 121.881 120.500 0.141 0.000 2.080 117 R HA -0.139 4.201 4.340 -0.000 0.000 0.236 117 R C 2.013 178.351 176.300 0.062 0.000 1.137 117 R CA 1.629 57.780 56.100 0.085 0.000 0.943 117 R CB -0.863 29.467 30.300 0.051 0.000 0.846 117 R HN 0.277 nan 8.270 nan 0.000 0.431 118 L N -0.368 120.877 121.223 0.037 0.000 2.046 118 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 118 L C 2.321 179.224 176.870 0.056 0.000 1.077 118 L CA 1.101 55.961 54.840 0.035 0.000 0.747 118 L CB -0.509 41.556 42.059 0.010 0.000 0.896 118 L HN 0.086 nan 8.230 nan 0.000 0.432 119 V N -0.145 119.805 119.914 0.061 0.000 2.392 119 V HA -0.332 3.788 4.120 -0.000 0.000 0.249 119 V C 2.686 178.847 176.094 0.112 0.000 1.059 119 V CA 1.876 64.231 62.300 0.092 0.000 1.051 119 V CB -0.727 31.181 31.823 0.141 0.000 0.658 119 V HN 0.454 nan 8.190 nan 0.000 0.455 120 R N -0.624 119.944 120.500 0.112 0.000 2.094 120 R HA -0.214 4.126 4.340 -0.000 0.000 0.239 120 R C 2.235 178.600 176.300 0.109 0.000 1.137 120 R CA 2.018 58.174 56.100 0.094 0.000 0.943 120 R CB -0.418 29.918 30.300 0.059 0.000 0.850 120 R HN 0.399 nan 8.270 nan 0.000 0.433 121 L N 1.231 122.513 121.223 0.100 0.000 1.915 121 L HA -0.228 4.112 4.340 -0.000 0.000 0.225 121 L C 2.353 179.346 176.870 0.205 0.000 1.084 121 L CA 1.959 56.888 54.840 0.149 0.000 0.788 121 L CB -1.067 41.056 42.059 0.106 0.000 0.892 121 L HN 0.382 nan 8.230 nan 0.000 0.434 122 L N -0.558 120.746 121.223 0.134 0.000 2.082 122 L HA -0.396 3.944 4.340 -0.000 0.000 0.223 122 L C 2.755 179.691 176.870 0.110 0.000 1.086 122 L CA 1.929 56.832 54.840 0.105 0.000 0.793 122 L CB -0.390 41.713 42.059 0.073 0.000 0.896 122 L HN 0.393 nan 8.230 nan 0.000 0.441 123 R N -0.974 119.602 120.500 0.126 0.000 2.127 123 R HA -0.224 4.116 4.340 -0.000 0.000 0.238 123 R C 2.186 178.575 176.300 0.148 0.000 1.134 123 R CA 2.124 58.295 56.100 0.119 0.000 0.975 123 R CB -0.639 29.732 30.300 0.119 0.000 0.865 123 R HN 0.556 nan 8.270 nan 0.000 0.447 124 F N 0.705 120.673 119.950 0.031 0.000 2.219 124 F HA -0.012 4.515 4.527 -0.000 0.000 0.294 124 F C 1.868 177.684 175.800 0.027 0.000 1.086 124 F CA 0.585 58.601 58.000 0.028 0.000 1.330 124 F CB -0.230 38.785 39.000 0.025 0.000 1.047 124 F HN -0.152 nan 8.300 nan 0.000 0.495 125 L N 1.075 122.265 121.223 -0.055 0.000 2.642 125 L HA -0.043 4.297 4.340 -0.000 0.000 0.236 125 L C 2.408 179.191 176.870 -0.145 0.000 1.169 125 L CA 1.009 55.742 54.840 -0.178 0.000 0.851 125 L CB -0.765 41.314 42.059 0.033 0.000 0.968 125 L HN 0.219 nan 8.230 nan 0.000 0.453 126 R N -1.007 119.438 120.500 -0.093 0.000 2.074 126 R HA -0.023 4.317 4.340 -0.000 0.000 0.218 126 R C 2.099 178.356 176.300 -0.071 0.000 1.137 126 R CA 0.623 56.696 56.100 -0.044 0.000 0.998 126 R CB -0.089 30.216 30.300 0.009 0.000 0.895 126 R HN 0.190 nan 8.270 nan 0.000 0.442 127 I N 2.119 122.632 120.570 -0.095 0.000 2.145 127 I HA -0.319 3.851 4.170 -0.000 0.000 0.244 127 I C 2.376 178.417 176.117 -0.126 0.000 1.075 127 I CA 1.426 62.675 61.300 -0.084 0.000 1.332 127 I CB -0.931 37.029 38.000 -0.066 0.000 1.033 127 I HN 0.302 nan 8.210 nan 0.000 0.410 128 L N -0.218 120.845 121.223 -0.266 0.000 1.943 128 L HA -0.279 4.061 4.340 -0.000 0.000 0.215 128 L C 2.651 179.451 176.870 -0.116 0.000 1.074 128 L CA 1.414 56.118 54.840 -0.227 0.000 0.759 128 L CB -0.939 40.916 42.059 -0.340 0.000 0.888 128 L HN 0.219 nan 8.230 nan 0.000 0.433 129 L N -0.163 120.992 121.223 -0.112 0.000 2.151 129 L HA -0.297 4.043 4.340 -0.000 0.000 0.215 129 L C 2.403 179.263 176.870 -0.017 0.000 1.084 129 L CA 1.463 56.267 54.840 -0.060 0.000 0.764 129 L CB -0.117 41.912 42.059 -0.050 0.000 0.891 129 L HN 0.234 nan 8.230 nan 0.000 0.435 130 I N -0.726 119.854 120.570 0.017 0.000 2.277 130 I HA -0.283 3.887 4.170 -0.000 0.000 0.243 130 I C 2.340 178.542 176.117 0.142 0.000 1.094 130 I CA 1.155 62.531 61.300 0.127 0.000 1.393 130 I CB -0.243 37.835 38.000 0.129 0.000 1.078 130 I HN 0.191 nan 8.210 nan 0.000 0.417 131 I N 0.932 121.538 120.570 0.060 0.000 2.069 131 I HA -0.358 3.812 4.170 -0.000 0.000 0.237 131 I C 2.868 179.013 176.117 0.047 0.000 1.053 131 I CA 1.837 63.170 61.300 0.055 0.000 1.311 131 I CB -0.809 37.196 38.000 0.009 0.000 1.030 131 I HN 0.368 nan 8.210 nan 0.000 0.398 132 S N 1.793 117.494 115.700 0.002 0.000 2.490 132 S HA -0.304 4.166 4.470 -0.000 0.000 0.243 132 S C 1.732 176.314 174.600 -0.030 0.000 1.052 132 S CA 1.067 59.256 58.200 -0.018 0.000 1.254 132 S CB -0.746 62.431 63.200 -0.039 0.000 1.191 132 S HN 0.316 nan 8.310 nan 0.000 0.422 133 R N 4.279 124.735 120.500 -0.074 0.000 3.853 133 R HA 0.325 4.665 4.340 -0.000 0.000 0.169 133 R C 0.286 176.459 176.300 -0.213 0.000 1.823 133 R CA 0.930 56.924 56.100 -0.177 0.000 1.283 133 R CB -1.631 28.512 30.300 -0.262 0.000 1.323 133 R HN 0.740 nan 8.270 nan 0.000 0.741 134 G N -1.736 107.043 108.800 -0.035 0.000 2.340 134 G HA2 0.230 4.190 3.960 -0.000 0.000 0.300 134 G HA3 0.230 4.190 3.960 -0.000 0.000 0.300 134 G C -0.484 174.489 174.900 0.121 0.000 1.488 134 G CA 0.132 45.316 45.100 0.140 0.000 0.878 134 G HN 0.097 nan 8.290 nan 0.000 0.618 135 S N -1.100 114.683 115.700 0.137 0.000 1.707 135 S HA 0.070 4.540 4.470 -0.000 0.000 0.180 135 S C 0.974 175.616 174.600 0.071 0.000 0.716 135 S CA 1.053 59.298 58.200 0.075 0.000 1.700 135 S CB -0.438 62.787 63.200 0.042 0.000 1.074 135 S HN 0.751 nan 8.310 nan 0.000 0.418 136 K N -0.412 120.048 120.400 0.099 0.000 2.477 136 K HA 0.315 4.635 4.320 -0.000 0.000 0.208 136 K C 0.860 177.545 176.600 0.142 0.000 1.117 136 K CA -0.045 56.290 56.287 0.080 0.000 1.039 136 K CB 0.093 32.627 32.500 0.056 0.000 0.937 136 K HN 0.286 nan 8.250 nan 0.000 0.570 137 F N 1.099 121.040 119.950 -0.015 0.000 2.220 137 F HA 0.058 4.585 4.527 -0.000 0.000 0.290 137 F C 1.222 177.016 175.800 -0.010 0.000 1.080 137 F CA 0.566 58.557 58.000 -0.015 0.000 1.318 137 F CB -0.073 38.917 39.000 -0.018 0.000 1.063 137 F HN -0.081 nan 8.300 nan 0.000 0.498 138 L N 0.207 121.390 121.223 -0.066 0.000 2.261 138 L HA -0.197 4.143 4.340 -0.000 0.000 0.216 138 L C 2.406 179.191 176.870 -0.142 0.000 1.114 138 L CA 1.559 56.297 54.840 -0.170 0.000 0.777 138 L CB -1.405 40.621 42.059 -0.054 0.000 0.910 138 L HN 0.085 nan 8.230 nan 0.000 0.440 139 S N -0.750 114.905 115.700 -0.076 0.000 2.362 139 S HA -0.054 4.416 4.470 -0.000 0.000 0.221 139 S C 2.182 176.736 174.600 -0.076 0.000 1.032 139 S CA 0.923 59.091 58.200 -0.054 0.000 0.973 139 S CB -0.373 62.819 63.200 -0.014 0.000 0.849 139 S HN 0.490 nan 8.310 nan 0.000 0.465 140 A N 1.043 123.815 122.820 -0.079 0.000 2.015 140 A HA 0.052 4.372 4.320 -0.000 0.000 0.219 140 A C 1.988 179.484 177.584 -0.147 0.000 1.163 140 A CA 0.931 52.925 52.037 -0.071 0.000 0.646 140 A CB -0.585 18.426 19.000 0.018 0.000 0.806 140 A HN 0.486 nan 8.150 nan 0.000 0.448 141 I N -1.048 119.350 120.570 -0.286 0.000 2.400 141 I HA -0.117 4.053 4.170 -0.000 0.000 0.248 141 I C 2.905 178.931 176.117 -0.151 0.000 1.109 141 I CA 0.758 61.889 61.300 -0.281 0.000 1.425 141 I CB -0.276 37.461 38.000 -0.438 0.000 1.094 141 I HN 0.344 nan 8.210 nan 0.000 0.425 142 A N 0.752 123.493 122.820 -0.132 0.000 1.832 142 A HA -0.271 4.049 4.320 -0.000 0.000 0.214 142 A C 1.879 179.430 177.584 -0.054 0.000 1.200 142 A CA 2.214 54.206 52.037 -0.076 0.000 0.610 142 A CB -1.000 17.963 19.000 -0.063 0.000 0.842 142 A HN 0.331 nan 8.150 nan 0.000 0.444 143 D N -0.501 119.866 120.400 -0.054 0.000 2.280 143 D HA -0.061 4.579 4.640 -0.000 0.000 0.206 143 D C 1.909 178.186 176.300 -0.037 0.000 0.988 143 D CA 1.311 55.285 54.000 -0.043 0.000 0.886 143 D CB -0.005 40.770 40.800 -0.041 0.000 0.914 143 D HN 0.482 nan 8.370 nan 0.000 0.473 144 A N 0.096 122.895 122.820 -0.036 0.000 1.911 144 A HA 0.276 4.596 4.320 -0.000 0.000 0.212 144 A C 2.181 179.765 177.584 0.001 0.000 1.189 144 A CA 1.132 53.161 52.037 -0.013 0.000 0.639 144 A CB -0.573 18.419 19.000 -0.013 0.000 0.839 144 A HN 0.219 nan 8.150 nan 0.000 0.449 145 A N 0.341 123.154 122.820 -0.011 0.000 1.855 145 A HA -0.147 4.173 4.320 -0.000 0.000 0.215 145 A C 1.587 179.185 177.584 0.023 0.000 1.191 145 A CA 1.795 53.837 52.037 0.009 0.000 0.613 145 A CB -0.730 18.267 19.000 -0.005 0.000 0.829 145 A HN 0.361 nan 8.150 nan 0.000 0.442 146 D N -0.928 119.477 120.400 0.007 0.000 2.411 146 D HA -0.087 4.553 4.640 -0.000 0.000 0.226 146 D C 1.656 177.966 176.300 0.017 0.000 0.988 146 D CA 1.234 55.243 54.000 0.016 0.000 0.938 146 D CB 0.077 40.874 40.800 -0.005 0.000 0.883 146 D HN 0.516 nan 8.370 nan 0.000 0.525 147 K N 0.472 120.873 120.400 0.002 0.000 2.214 147 K HA 0.091 4.411 4.320 -0.000 0.000 0.201 147 K C 1.962 178.542 176.600 -0.035 0.000 1.049 147 K CA 0.291 56.552 56.287 -0.044 0.000 0.978 147 K CB -0.093 32.364 32.500 -0.072 0.000 0.842 147 K HN 0.189 nan 8.250 nan 0.000 0.474 148 I N -1.785 118.819 120.570 0.058 0.000 2.493 148 I HA -0.084 4.086 4.170 -0.000 0.000 0.254 148 I C 1.883 178.108 176.117 0.180 0.000 1.160 148 I CA 0.887 62.283 61.300 0.160 0.000 1.445 148 I CB -0.247 37.838 38.000 0.143 0.000 1.086 148 I HN -0.011 nan 8.210 nan 0.000 0.433 149 R N 0.552 121.144 120.500 0.153 0.000 2.096 149 R HA -0.141 4.199 4.340 -0.000 0.000 0.235 149 R C 2.255 178.689 176.300 0.223 0.000 1.127 149 R CA 1.958 58.176 56.100 0.196 0.000 0.968 149 R CB -0.479 29.908 30.300 0.145 0.000 0.861 149 R HN 0.456 nan 8.270 nan 0.000 0.440 150 F N 0.312 120.290 119.950 0.047 0.000 2.102 150 F HA -0.214 4.313 4.527 -0.000 0.000 0.298 150 F C 1.633 177.548 175.800 0.191 0.000 1.105 150 F CA 1.362 59.389 58.000 0.046 0.000 1.239 150 F CB -0.711 38.232 39.000 -0.095 0.000 0.991 150 F HN 0.005 nan 8.300 nan 0.000 0.474 151 Y N -0.804 119.431 120.300 -0.108 0.000 2.315 151 Y HA -0.316 4.234 4.550 -0.000 0.000 0.288 151 Y C 2.774 178.687 175.900 0.022 0.000 1.154 151 Y CA 1.295 59.307 58.100 -0.145 0.000 1.229 151 Y CB -0.576 37.896 38.460 0.019 0.000 0.980 151 Y HN 0.332 nan 8.280 nan 0.000 0.540 152 H N -0.189 118.952 119.070 0.117 0.000 2.307 152 H HA -0.173 4.383 4.556 -0.000 0.000 0.303 152 H C 2.433 177.774 175.328 0.021 0.000 1.073 152 H CA 1.089 57.179 56.048 0.070 0.000 1.338 152 H CB -0.102 29.701 29.762 0.069 0.000 1.389 152 H HN 0.274 nan 8.280 nan 0.000 0.503 153 L N 0.201 121.479 121.223 0.092 0.000 1.990 153 L HA -0.239 4.101 4.340 -0.000 0.000 0.213 153 L C 2.349 179.207 176.870 -0.019 0.000 1.072 153 L CA 1.534 56.366 54.840 -0.012 0.000 0.755 153 L CB -0.476 41.609 42.059 0.043 0.000 0.889 153 L HN 0.320 nan 8.230 nan 0.000 0.432 154 F N 0.624 120.431 119.950 -0.239 0.000 2.141 154 F HA -0.243 4.284 4.527 -0.000 0.000 0.300 154 F C 1.971 177.700 175.800 -0.119 0.000 1.079 154 F CA 1.740 59.594 58.000 -0.243 0.000 1.264 154 F CB -0.902 37.856 39.000 -0.403 0.000 1.011 154 F HN 0.108 nan 8.300 nan 0.000 0.487 155 G N -0.556 108.159 108.800 -0.141 0.000 2.547 155 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.214 155 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.214 155 G C 1.893 176.664 174.900 -0.215 0.000 1.254 155 G CA 1.260 46.236 45.100 -0.208 0.000 0.817 155 G HN 0.644 nan 8.290 nan 0.000 0.551 156 A N -0.210 122.541 122.820 -0.116 0.000 1.944 156 A HA -0.179 4.141 4.320 -0.000 0.000 0.222 156 A C 2.619 180.076 177.584 -0.211 0.000 1.237 156 A CA 2.693 54.641 52.037 -0.148 0.000 0.668 156 A CB -1.048 17.858 19.000 -0.156 0.000 0.830 156 A HN 0.373 nan 8.150 nan 0.000 0.471 157 V N -0.580 119.204 119.914 -0.215 0.000 2.239 157 V HA -0.245 3.875 4.120 -0.000 0.000 0.242 157 V C 2.536 178.448 176.094 -0.304 0.000 1.038 157 V CA 1.979 64.143 62.300 -0.226 0.000 1.002 157 V CB -0.563 31.162 31.823 -0.163 0.000 0.641 157 V HN 0.559 nan 8.190 nan 0.000 0.449 158 M N -0.737 118.625 119.600 -0.398 0.000 2.426 158 M HA -0.169 4.311 4.480 -0.000 0.000 0.261 158 M C 1.957 178.047 176.300 -0.351 0.000 1.068 158 M CA 1.486 56.538 55.300 -0.413 0.000 1.066 158 M CB -1.400 30.803 32.600 -0.662 0.000 1.399 158 M HN 0.297 nan 8.290 nan 0.000 0.449 159 L N 0.082 121.081 121.223 -0.374 0.000 2.068 159 L HA -0.077 4.263 4.340 -0.000 0.000 0.204 159 L C 2.575 178.923 176.870 -0.870 0.000 1.076 159 L CA 2.136 56.714 54.840 -0.436 0.000 0.753 159 L CB -1.134 40.742 42.059 -0.305 0.000 0.910 159 L HN 0.457 nan 8.230 nan 0.000 0.439 160 T N -3.847 110.243 114.554 -0.773 0.000 2.788 160 T HA -0.137 4.213 4.350 -0.000 0.000 0.268 160 T C 1.912 176.310 174.700 -0.504 0.000 1.044 160 T CA 1.374 62.967 62.100 -0.845 0.000 1.139 160 T CB -1.097 67.554 68.868 -0.361 0.000 0.867 160 T HN 0.106 nan 8.240 nan 0.000 0.454 161 V N 2.095 121.802 119.914 -0.346 0.000 2.219 161 V HA -0.162 3.958 4.120 -0.000 0.000 0.248 161 V C 2.570 178.590 176.094 -0.123 0.000 1.053 161 V CA 1.908 64.084 62.300 -0.206 0.000 1.009 161 V CB -1.202 30.505 31.823 -0.193 0.000 0.636 161 V HN 0.410 nan 8.190 nan 0.000 0.445 162 L N -0.371 120.764 121.223 -0.147 0.000 2.011 162 L HA -0.297 4.043 4.340 -0.000 0.000 0.225 162 L C 2.318 179.328 176.870 0.233 0.000 1.084 162 L CA 2.260 57.112 54.840 0.019 0.000 0.791 162 L CB -0.906 41.149 42.059 -0.006 0.000 0.898 162 L HN 0.454 nan 8.230 nan 0.000 0.440 163 Y N -0.738 119.619 120.300 0.095 0.000 1.977 163 Y HA -0.361 4.189 4.550 -0.000 0.000 0.264 163 Y C 2.529 178.565 175.900 0.225 0.000 1.167 163 Y CA 0.575 58.779 58.100 0.173 0.000 1.102 163 Y CB -1.402 37.122 38.460 0.106 0.000 0.948 163 Y HN 0.406 nan 8.280 nan 0.000 0.489 164 G N 0.112 109.119 108.800 0.345 0.000 2.624 164 G HA2 -0.393 3.567 3.960 -0.000 0.000 0.221 164 G HA3 -0.393 3.567 3.960 -0.000 0.000 0.221 164 G C 1.811 176.964 174.900 0.422 0.000 1.169 164 G CA 1.829 47.124 45.100 0.325 0.000 0.771 164 G HN 0.550 nan 8.290 nan 0.000 0.598 165 A N 0.303 123.353 122.820 0.382 0.000 1.873 165 A HA -0.036 4.284 4.320 -0.000 0.000 0.218 165 A C 2.241 180.035 177.584 0.350 0.000 1.193 165 A CA 2.029 54.307 52.037 0.402 0.000 0.629 165 A CB -0.720 18.443 19.000 0.272 0.000 0.826 165 A HN 0.513 nan 8.150 nan 0.000 0.447 166 F N 1.018 121.077 119.950 0.182 0.000 2.046 166 F HA -0.120 4.407 4.527 -0.000 0.000 0.297 166 F C 2.601 178.512 175.800 0.184 0.000 1.123 166 F CA 1.325 59.411 58.000 0.142 0.000 1.199 166 F CB -0.905 38.162 39.000 0.112 0.000 0.972 166 F HN 0.263 nan 8.300 nan 0.000 0.474 167 A N 0.304 123.155 122.820 0.052 0.000 1.917 167 A HA -0.247 4.073 4.320 -0.000 0.000 0.219 167 A C 2.206 179.733 177.584 -0.095 0.000 1.182 167 A CA 2.070 54.051 52.037 -0.094 0.000 0.633 167 A CB -1.421 17.621 19.000 0.069 0.000 0.819 167 A HN 0.493 nan 8.150 nan 0.000 0.448 168 I N -1.956 118.604 120.570 -0.016 0.000 2.361 168 I HA -0.179 3.990 4.170 -0.000 0.000 0.251 168 I C 2.093 178.143 176.117 -0.111 0.000 1.133 168 I CA 1.129 62.324 61.300 -0.175 0.000 1.413 168 I CB -0.501 37.208 38.000 -0.485 0.000 1.073 168 I HN 0.494 nan 8.210 nan 0.000 0.424 169 Y N 1.059 121.265 120.300 -0.156 0.000 2.049 169 Y HA -0.284 4.266 4.550 -0.000 0.000 0.277 169 Y C 2.393 178.214 175.900 -0.131 0.000 1.143 169 Y CA 2.197 60.229 58.100 -0.112 0.000 1.115 169 Y CB -0.570 37.834 38.460 -0.093 0.000 0.975 169 Y HN 0.140 nan 8.280 nan 0.000 0.487 170 I N -0.470 119.994 120.570 -0.177 0.000 2.093 170 I HA -0.397 3.773 4.170 -0.000 0.000 0.239 170 I C 1.638 177.651 176.117 -0.173 0.000 1.026 170 I CA 2.131 63.297 61.300 -0.223 0.000 1.295 170 I CB -0.795 37.031 38.000 -0.291 0.000 1.007 170 I HN 0.068 nan 8.210 nan 0.000 0.401 171 V N 0.323 120.142 119.914 -0.159 0.000 3.544 171 V HA 0.019 4.139 4.120 -0.000 0.000 0.304 171 V C 1.289 177.294 176.094 -0.147 0.000 1.256 171 V CA 0.805 63.025 62.300 -0.134 0.000 1.232 171 V CB -0.808 30.946 31.823 -0.115 0.000 1.065 171 V HN 0.423 nan 8.190 nan 0.000 0.423 172 E N -1.457 118.644 120.200 -0.166 0.000 2.550 172 E HA 0.042 4.392 4.350 -0.000 0.000 0.206 172 E C 1.537 178.042 176.600 -0.157 0.000 0.845 172 E CA 0.043 56.346 56.400 -0.163 0.000 1.461 172 E CB -0.080 29.510 29.700 -0.183 0.000 1.452 172 E HN 0.483 nan 8.360 nan 0.000 0.780 173 Y N 4.442 124.518 120.300 -0.373 0.000 2.139 173 Y HA -0.155 4.395 4.550 -0.000 0.000 0.282 173 Y C -0.649 175.102 175.900 -0.248 0.000 1.179 173 Y CA 2.299 60.142 58.100 -0.429 0.000 1.161 173 Y CB -1.179 36.782 38.460 -0.830 0.000 0.970 173 Y HN 0.092 nan 8.280 nan 0.000 0.511 174 P HA -0.151 nan 4.420 nan 0.000 0.212 174 P C 0.188 177.319 177.300 -0.283 0.000 1.180 174 P CA 1.233 64.103 63.100 -0.383 0.000 0.902 174 P CB -0.411 31.160 31.700 -0.215 0.000 0.778 175 D N 1.344 121.628 120.400 -0.193 0.000 2.629 175 D HA -0.038 4.601 4.640 -0.000 0.000 0.228 175 D C -1.954 174.261 176.300 -0.141 0.000 1.127 175 D CA -0.583 53.331 54.000 -0.142 0.000 0.855 175 D CB 0.168 40.901 40.800 -0.112 0.000 1.180 175 D HN 0.012 nan 8.370 nan 0.000 0.484 176 P HA -0.011 nan 4.420 nan 0.000 0.258 176 P C -0.036 177.223 177.300 -0.068 0.000 1.187 176 P CA 0.168 63.215 63.100 -0.088 0.000 0.767 176 P CB 0.118 31.778 31.700 -0.066 0.000 0.770 177 N N 2.165 120.827 118.700 -0.063 0.000 2.727 177 N HA -0.187 4.553 4.740 -0.000 0.000 0.251 177 N C 0.585 176.076 175.510 -0.031 0.000 1.040 177 N CA 0.901 53.930 53.050 -0.034 0.000 0.712 177 N CB -1.098 37.377 38.487 -0.020 0.000 0.912 177 N HN 0.323 nan 8.380 nan 0.000 0.545 178 S N -0.802 114.869 115.700 -0.049 0.000 2.607 178 S HA 0.093 4.563 4.470 -0.000 0.000 0.224 178 S C 1.238 175.827 174.600 -0.019 0.000 0.969 178 S CA 1.213 59.382 58.200 -0.051 0.000 0.927 178 S CB -0.052 63.097 63.200 -0.086 0.000 0.772 178 S HN 0.531 nan 8.310 nan 0.000 0.533 179 S N -0.209 115.500 115.700 0.015 0.000 1.998 179 S HA -0.227 4.243 4.470 -0.000 0.000 0.225 179 S C 0.331 174.983 174.600 0.086 0.000 1.062 179 S CA 1.641 59.874 58.200 0.055 0.000 1.630 179 S CB -1.533 61.703 63.200 0.060 0.000 2.147 179 S HN 0.690 nan 8.310 nan 0.000 0.569 180 I N 2.626 123.230 120.570 0.056 0.000 2.213 180 I HA 0.160 4.330 4.170 -0.000 0.000 0.295 180 I C 1.090 177.310 176.117 0.172 0.000 1.172 180 I CA 0.169 61.530 61.300 0.102 0.000 1.443 180 I CB 0.335 38.339 38.000 0.006 0.000 1.491 180 I HN 0.255 nan 8.210 nan 0.000 0.652 181 K N 2.652 123.184 120.400 0.219 0.000 2.107 181 K HA 0.114 4.434 4.320 -0.000 0.000 0.211 181 K C 0.978 177.817 176.600 0.398 0.000 1.024 181 K CA 0.267 56.737 56.287 0.305 0.000 0.953 181 K CB 0.249 32.878 32.500 0.215 0.000 0.831 181 K HN 0.420 nan 8.250 nan 0.000 0.454 182 S N 0.854 116.739 115.700 0.308 0.000 2.569 182 S HA -0.023 4.447 4.470 -0.000 0.000 0.274 182 S C 1.244 176.032 174.600 0.314 0.000 1.353 182 S CA -0.472 57.899 58.200 0.285 0.000 1.023 182 S CB 1.493 64.847 63.200 0.257 0.000 0.876 182 S HN 0.208 nan 8.310 nan 0.000 0.540 183 V N 0.874 120.848 119.914 0.100 0.000 2.871 183 V HA -0.067 4.053 4.120 -0.000 0.000 0.256 183 V C 1.564 177.712 176.094 0.091 0.000 1.082 183 V CA 1.214 63.389 62.300 -0.209 0.000 1.105 183 V CB -0.913 30.644 31.823 -0.443 0.000 0.713 183 V HN 0.837 nan 8.190 nan 0.000 0.473 184 F N 2.101 122.070 119.950 0.032 0.000 2.128 184 F HA -0.084 4.443 4.527 -0.000 0.000 0.295 184 F C 1.949 177.855 175.800 0.176 0.000 1.100 184 F CA 1.717 59.767 58.000 0.083 0.000 1.260 184 F CB -0.382 38.648 39.000 0.049 0.000 1.009 184 F HN 0.197 nan 8.300 nan 0.000 0.476 185 D N 0.496 121.014 120.400 0.197 0.000 2.158 185 D HA -0.191 4.449 4.640 -0.000 0.000 0.197 185 D C 2.274 178.716 176.300 0.236 0.000 0.995 185 D CA 1.529 55.632 54.000 0.173 0.000 0.846 185 D CB -0.500 40.436 40.800 0.227 0.000 0.941 185 D HN 0.374 nan 8.370 nan 0.000 0.456 186 A N -0.234 122.732 122.820 0.243 0.000 2.014 186 A HA -0.040 4.280 4.320 -0.000 0.000 0.218 186 A C 1.989 179.763 177.584 0.318 0.000 1.163 186 A CA 0.600 52.813 52.037 0.294 0.000 0.652 186 A CB -0.381 18.800 19.000 0.302 0.000 0.808 186 A HN 0.231 nan 8.150 nan 0.000 0.449 187 L N -1.156 120.164 121.223 0.163 0.000 2.095 187 L HA -0.020 4.320 4.340 -0.000 0.000 0.204 187 L C 2.187 179.099 176.870 0.070 0.000 1.080 187 L CA 1.588 56.483 54.840 0.092 0.000 0.759 187 L CB -0.699 41.365 42.059 0.008 0.000 0.914 187 L HN 0.681 nan 8.230 nan 0.000 0.439 188 W N -0.594 120.563 121.300 -0.237 0.000 2.302 188 W HA -0.359 4.301 4.660 -0.000 0.000 0.320 188 W C 2.335 178.839 176.519 -0.024 0.000 1.241 188 W CA 1.890 59.123 57.345 -0.188 0.000 1.264 188 W CB -0.834 28.509 29.460 -0.195 0.000 1.154 188 W HN 0.477 nan 8.180 nan 0.000 0.483 189 W N 1.648 122.932 121.300 -0.027 0.000 2.333 189 W HA -0.252 4.408 4.660 -0.000 0.000 0.316 189 W C 2.514 178.938 176.519 -0.158 0.000 1.215 189 W CA 3.580 60.849 57.345 -0.125 0.000 1.278 189 W CB -0.970 28.492 29.460 0.004 0.000 1.154 189 W HN -0.035 nan 8.180 nan 0.000 0.486 190 A N 0.193 122.899 122.820 -0.190 0.000 1.892 190 A HA -0.237 4.083 4.320 -0.000 0.000 0.218 190 A C 2.071 179.345 177.584 -0.518 0.000 1.188 190 A CA 2.939 54.648 52.037 -0.546 0.000 0.631 190 A CB -1.362 17.613 19.000 -0.041 0.000 0.822 190 A HN 0.273 nan 8.150 nan 0.000 0.447 191 V N -0.450 119.259 119.914 -0.342 0.000 2.261 191 V HA -0.233 3.887 4.120 -0.000 0.000 0.246 191 V C 2.588 178.402 176.094 -0.467 0.000 1.047 191 V CA 1.977 64.081 62.300 -0.326 0.000 1.015 191 V CB -0.898 30.806 31.823 -0.199 0.000 0.642 191 V HN 0.373 nan 8.190 nan 0.000 0.446 192 V N 0.179 119.699 119.914 -0.657 0.000 2.324 192 V HA -0.311 3.809 4.120 -0.000 0.000 0.250 192 V C 2.537 178.260 176.094 -0.620 0.000 1.060 192 V CA 2.700 64.540 62.300 -0.767 0.000 1.042 192 V CB -1.182 30.041 31.823 -1.000 0.000 0.650 192 V HN 0.656 nan 8.190 nan 0.000 0.450 193 T N 0.482 114.626 114.554 -0.683 0.000 2.668 193 T HA -0.139 4.211 4.350 -0.000 0.000 0.262 193 T C 2.114 176.545 174.700 -0.449 0.000 1.045 193 T CA 1.594 63.323 62.100 -0.617 0.000 1.152 193 T CB -0.584 67.714 68.868 -0.951 0.000 0.864 193 T HN 0.571 nan 8.240 nan 0.000 0.419 194 A N 1.813 124.370 122.820 -0.439 0.000 1.986 194 A HA -0.174 4.146 4.320 -0.000 0.000 0.220 194 A C 2.510 179.950 177.584 -0.241 0.000 1.171 194 A CA 2.333 54.191 52.037 -0.299 0.000 0.640 194 A CB -1.256 17.584 19.000 -0.266 0.000 0.811 194 A HN 0.661 nan 8.150 nan 0.000 0.451 195 T N -3.922 110.469 114.554 -0.271 0.000 3.113 195 T HA 0.113 4.463 4.350 -0.000 0.000 0.256 195 T C 1.089 175.657 174.700 -0.219 0.000 1.131 195 T CA 1.768 63.733 62.100 -0.225 0.000 1.074 195 T CB -0.734 67.986 68.868 -0.247 0.000 0.944 195 T HN 1.672 nan 8.240 nan 0.000 0.516 196 T N -1.578 112.829 114.554 -0.244 0.000 5.888 196 T HA -0.250 4.100 4.350 -0.000 0.000 0.275 196 T C 1.046 175.610 174.700 -0.227 0.000 2.123 196 T CA 0.828 62.805 62.100 -0.206 0.000 3.523 196 T CB -2.662 66.121 68.868 -0.142 0.000 1.240 196 T HN 0.373 nan 8.240 nan 0.000 1.133 197 V N 1.397 121.118 119.914 -0.323 0.000 2.453 197 V HA 0.258 4.378 4.120 -0.000 0.000 0.247 197 V C 2.624 178.483 176.094 -0.392 0.000 1.048 197 V CA 1.644 63.704 62.300 -0.400 0.000 1.049 197 V CB -1.330 30.098 31.823 -0.658 0.000 0.672 197 V HN 1.749 nan 8.190 nan 0.000 0.457 198 G N -0.600 107.960 108.800 -0.401 0.000 2.396 198 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.288 198 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.288 198 G C 0.404 175.235 174.900 -0.115 0.000 0.926 198 G CA 0.998 45.944 45.100 -0.257 0.000 1.211 198 G HN 0.564 nan 8.290 nan 0.000 0.496 199 Y N -0.363 119.867 120.300 -0.116 0.000 2.102 199 Y HA -0.105 4.445 4.550 -0.000 0.000 0.280 199 Y C 2.814 178.727 175.900 0.021 0.000 1.178 199 Y CA 1.280 59.363 58.100 -0.028 0.000 1.146 199 Y CB 0.000 38.465 38.460 0.008 0.000 0.968 199 Y HN 1.042 nan 8.280 nan 0.000 0.504 200 G N -0.307 108.611 108.800 0.196 0.000 2.213 200 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.226 200 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.226 200 G C 0.695 175.708 174.900 0.190 0.000 0.992 200 G CA 0.487 45.686 45.100 0.165 0.000 0.632 200 G HN 0.495 nan 8.290 nan 0.000 0.511 201 D N 0.366 120.912 120.400 0.243 0.000 2.311 201 D HA 0.061 4.701 4.640 -0.000 0.000 0.212 201 D C 0.943 177.392 176.300 0.248 0.000 0.972 201 D CA 1.423 55.564 54.000 0.234 0.000 0.887 201 D CB -0.109 40.864 40.800 0.289 0.000 0.915 201 D HN 0.574 nan 8.370 nan 0.000 0.497 202 V N 1.440 121.527 119.914 0.288 0.000 2.454 202 V HA 0.238 4.358 4.120 -0.000 0.000 0.267 202 V C -0.412 175.853 176.094 0.284 0.000 0.993 202 V CA -0.930 61.542 62.300 0.288 0.000 0.836 202 V CB 1.666 33.741 31.823 0.421 0.000 1.055 202 V HN 0.111 nan 8.190 nan 0.000 0.452 203 V N 6.767 126.771 119.914 0.149 0.000 2.769 203 V HA 0.627 4.747 4.120 -0.000 0.000 0.312 203 V C -1.252 174.794 176.094 -0.081 0.000 1.058 203 V CA -1.724 60.633 62.300 0.096 0.000 0.952 203 V CB 2.674 34.558 31.823 0.103 0.000 1.019 203 V HN 0.515 nan 8.190 nan 0.000 0.445 204 P HA -0.161 nan 4.420 nan 0.000 0.208 204 P C 0.828 178.048 177.300 -0.133 0.000 1.180 204 P CA 3.352 66.300 63.100 -0.253 0.000 0.935 204 P CB 0.053 31.605 31.700 -0.247 0.000 0.785 205 A N -3.682 119.091 122.820 -0.079 0.000 3.708 205 A HA -0.123 4.197 4.320 -0.000 0.000 0.244 205 A C 0.778 178.327 177.584 -0.058 0.000 0.973 205 A CA 1.390 53.396 52.037 -0.052 0.000 1.599 205 A CB -2.856 16.114 19.000 -0.049 0.000 0.936 205 A HN 0.390 nan 8.150 nan 0.000 0.804 206 T N 2.443 116.950 114.554 -0.078 0.000 2.744 206 T HA 0.486 4.836 4.350 -0.000 0.000 0.291 206 T C -0.935 173.731 174.700 -0.057 0.000 0.957 206 T CA -0.656 61.401 62.100 -0.072 0.000 1.002 206 T CB 1.767 70.580 68.868 -0.092 0.000 0.919 206 T HN 0.314 nan 8.240 nan 0.000 0.468 207 P HA -0.156 nan 4.420 nan 0.000 0.218 207 P C 1.394 178.678 177.300 -0.026 0.000 1.152 207 P CA 1.376 64.461 63.100 -0.024 0.000 0.857 207 P CB 0.255 31.945 31.700 -0.017 0.000 0.787 208 I N -0.506 120.041 120.570 -0.038 0.000 2.406 208 I HA -0.071 4.099 4.170 -0.000 0.000 0.249 208 I C 2.722 178.807 176.117 -0.053 0.000 1.122 208 I CA 1.343 62.620 61.300 -0.040 0.000 1.431 208 I CB -1.106 36.867 38.000 -0.045 0.000 1.087 208 I HN -0.017 nan 8.210 nan 0.000 0.424 209 G N 0.988 109.739 108.800 -0.081 0.000 2.462 209 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.220 209 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.220 209 G C 1.736 176.578 174.900 -0.097 0.000 1.121 209 G CA 0.628 45.654 45.100 -0.123 0.000 0.758 209 G HN 0.335 nan 8.290 nan 0.000 0.559 210 K N -0.167 120.204 120.400 -0.048 0.000 2.076 210 K HA 0.062 4.382 4.320 -0.000 0.000 0.204 210 K C 2.583 179.201 176.600 0.029 0.000 1.051 210 K CA 0.734 57.023 56.287 0.004 0.000 0.949 210 K CB -0.156 32.352 32.500 0.013 0.000 0.726 210 K HN 0.204 nan 8.250 nan 0.000 0.443 211 V N 1.968 121.888 119.914 0.010 0.000 2.324 211 V HA -0.281 3.839 4.120 -0.000 0.000 0.250 211 V C 2.176 178.286 176.094 0.026 0.000 1.060 211 V CA 1.721 64.029 62.300 0.013 0.000 1.042 211 V CB -0.452 31.370 31.823 -0.003 0.000 0.650 211 V HN 0.284 nan 8.190 nan 0.000 0.450 212 I N 0.601 121.185 120.570 0.023 0.000 2.286 212 I HA -0.109 4.061 4.170 -0.000 0.000 0.245 212 I C 2.616 178.810 176.117 0.128 0.000 1.104 212 I CA 1.446 62.776 61.300 0.051 0.000 1.397 212 I CB -0.822 37.188 38.000 0.017 0.000 1.072 212 I HN 0.408 nan 8.210 nan 0.000 0.417 213 G N 1.344 110.237 108.800 0.156 0.000 2.469 213 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.220 213 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.220 213 G C 1.635 176.670 174.900 0.224 0.000 1.136 213 G CA 0.795 46.101 45.100 0.344 0.000 0.759 213 G HN 0.374 nan 8.290 nan 0.000 0.562 214 I N 1.070 121.715 120.570 0.126 0.000 2.361 214 I HA -0.149 4.021 4.170 -0.000 0.000 0.251 214 I C 3.166 179.316 176.117 0.056 0.000 1.133 214 I CA 0.945 62.290 61.300 0.075 0.000 1.413 214 I CB -0.186 37.844 38.000 0.050 0.000 1.073 214 I HN 0.262 nan 8.210 nan 0.000 0.424 215 A N 0.456 123.317 122.820 0.069 0.000 1.930 215 A HA -0.042 4.278 4.320 -0.000 0.000 0.215 215 A C 2.370 179.991 177.584 0.061 0.000 1.176 215 A CA 0.930 52.999 52.037 0.054 0.000 0.632 215 A CB -0.648 18.385 19.000 0.055 0.000 0.819 215 A HN 0.211 nan 8.150 nan 0.000 0.445 216 V N 0.073 120.054 119.914 0.111 0.000 2.427 216 V HA -0.299 3.821 4.120 -0.000 0.000 0.248 216 V C 2.574 178.645 176.094 -0.039 0.000 1.051 216 V CA 2.115 64.465 62.300 0.083 0.000 1.048 216 V CB -0.851 31.111 31.823 0.233 0.000 0.666 216 V HN 0.536 nan 8.190 nan 0.000 0.456 217 M N -0.900 118.683 119.600 -0.028 0.000 2.064 217 M HA -0.147 4.333 4.480 -0.000 0.000 0.260 217 M C 2.277 178.540 176.300 -0.062 0.000 1.073 217 M CA 1.813 57.063 55.300 -0.084 0.000 1.124 217 M CB -0.534 32.040 32.600 -0.044 0.000 1.326 217 M HN 0.267 nan 8.290 nan 0.000 0.410 218 L N 0.045 121.254 121.223 -0.024 0.000 2.021 218 L HA -0.240 4.100 4.340 -0.000 0.000 0.215 218 L C 2.477 179.329 176.870 -0.030 0.000 1.074 218 L CA 1.989 56.817 54.840 -0.021 0.000 0.760 218 L CB -0.911 41.145 42.059 -0.004 0.000 0.889 218 L HN 0.303 nan 8.230 nan 0.000 0.433 219 T N -1.463 113.076 114.554 -0.025 0.000 2.684 219 T HA -0.059 4.291 4.350 -0.000 0.000 0.253 219 T C 1.693 176.354 174.700 -0.065 0.000 1.057 219 T CA 1.140 63.221 62.100 -0.031 0.000 1.162 219 T CB -0.828 68.037 68.868 -0.004 0.000 0.868 219 T HN 0.506 nan 8.240 nan 0.000 0.409 220 G N 1.264 110.010 108.800 -0.090 0.000 2.503 220 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.221 220 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.221 220 G C 1.512 176.330 174.900 -0.137 0.000 1.131 220 G CA 0.966 45.984 45.100 -0.137 0.000 0.756 220 G HN 0.503 nan 8.290 nan 0.000 0.572 221 I N 0.460 120.956 120.570 -0.123 0.000 2.162 221 I HA -0.120 4.050 4.170 -0.000 0.000 0.238 221 I C 3.010 179.078 176.117 -0.081 0.000 1.076 221 I CA 1.157 62.391 61.300 -0.111 0.000 1.353 221 I CB -0.433 37.507 38.000 -0.100 0.000 1.063 221 I HN 0.080 nan 8.210 nan 0.000 0.408 222 S N 0.828 116.490 115.700 -0.064 0.000 2.387 222 S HA -0.227 4.243 4.470 -0.000 0.000 0.230 222 S C 2.114 176.685 174.600 -0.049 0.000 1.035 222 S CA 1.546 59.718 58.200 -0.048 0.000 1.014 222 S CB -0.396 62.782 63.200 -0.036 0.000 0.836 222 S HN 0.553 nan 8.310 nan 0.000 0.466 223 A N 0.989 123.770 122.820 -0.064 0.000 1.855 223 A HA 0.119 4.439 4.320 -0.000 0.000 0.213 223 A C 2.055 179.599 177.584 -0.067 0.000 1.195 223 A CA 0.954 52.949 52.037 -0.070 0.000 0.610 223 A CB -0.796 18.146 19.000 -0.096 0.000 0.837 223 A HN 0.390 nan 8.150 nan 0.000 0.444 224 L N 0.086 121.259 121.223 -0.083 0.000 2.189 224 L HA -0.157 4.183 4.340 -0.000 0.000 0.214 224 L C 2.507 179.352 176.870 -0.041 0.000 1.097 224 L CA 2.345 57.142 54.840 -0.071 0.000 0.764 224 L CB -0.673 41.326 42.059 -0.100 0.000 0.900 224 L HN 0.412 nan 8.230 nan 0.000 0.436 225 T N -0.504 114.023 114.554 -0.044 0.000 2.652 225 T HA -0.206 4.144 4.350 -0.000 0.000 0.267 225 T C 1.876 176.571 174.700 -0.007 0.000 1.039 225 T CA 1.819 63.901 62.100 -0.030 0.000 1.153 225 T CB -0.256 68.592 68.868 -0.033 0.000 0.863 225 T HN 0.292 nan 8.240 nan 0.000 0.428 226 L N 0.727 121.949 121.223 -0.003 0.000 1.990 226 L HA -0.113 4.227 4.340 -0.000 0.000 0.213 226 L C 2.618 179.520 176.870 0.053 0.000 1.072 226 L CA 1.100 55.951 54.840 0.018 0.000 0.755 226 L CB -0.865 41.200 42.059 0.011 0.000 0.889 226 L HN 0.271 nan 8.230 nan 0.000 0.432 227 L N 0.523 121.783 121.223 0.061 0.000 1.951 227 L HA -0.303 4.037 4.340 -0.000 0.000 0.222 227 L C 2.615 179.567 176.870 0.136 0.000 1.078 227 L CA 2.297 57.217 54.840 0.133 0.000 0.778 227 L CB -0.558 41.571 42.059 0.115 0.000 0.893 227 L HN 0.222 nan 8.230 nan 0.000 0.436 228 I N -0.147 120.465 120.570 0.070 0.000 2.194 228 I HA -0.267 3.903 4.170 -0.000 0.000 0.246 228 I C 2.604 178.731 176.117 0.018 0.000 1.093 228 I CA 1.317 62.634 61.300 0.029 0.000 1.355 228 I CB -0.867 37.121 38.000 -0.019 0.000 1.046 228 I HN 0.437 nan 8.210 nan 0.000 0.413 229 G N -0.075 108.738 108.800 0.022 0.000 2.440 229 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.218 229 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.218 229 G C 1.662 176.582 174.900 0.034 0.000 1.154 229 G CA 1.516 46.626 45.100 0.017 0.000 0.767 229 G HN 0.290 nan 8.290 nan 0.000 0.552 230 T N 0.415 115.011 114.554 0.069 0.000 2.809 230 T HA -0.038 4.312 4.350 -0.000 0.000 0.260 230 T C 2.496 177.225 174.700 0.049 0.000 1.039 230 T CA 0.921 63.070 62.100 0.080 0.000 1.141 230 T CB -0.237 68.729 68.868 0.164 0.000 0.869 230 T HN 0.021 nan 8.240 nan 0.000 0.437 231 V N 1.666 121.634 119.914 0.090 0.000 2.828 231 V HA -0.120 4.000 4.120 -0.000 0.000 0.260 231 V C 2.469 178.599 176.094 0.060 0.000 1.101 231 V CA 1.725 64.058 62.300 0.054 0.000 1.123 231 V CB -0.514 31.381 31.823 0.120 0.000 0.704 231 V HN 0.452 nan 8.190 nan 0.000 0.493 232 S N -0.537 115.174 115.700 0.017 0.000 2.524 232 S HA -0.002 4.468 4.470 -0.000 0.000 0.216 232 S C 1.724 176.359 174.600 0.059 0.000 0.987 232 S CA 0.374 58.573 58.200 -0.001 0.000 0.909 232 S CB -0.197 62.979 63.200 -0.040 0.000 0.781 232 S HN 0.631 nan 8.310 nan 0.000 0.521 233 N N 0.847 119.573 118.700 0.043 0.000 2.368 233 N HA 0.120 4.860 4.740 -0.000 0.000 0.176 233 N C 1.413 176.937 175.510 0.022 0.000 1.021 233 N CA 0.691 53.758 53.050 0.028 0.000 0.888 233 N CB -0.263 38.229 38.487 0.008 0.000 0.995 233 N HN 0.334 nan 8.380 nan 0.000 0.437 234 M N -0.252 119.354 119.600 0.008 0.000 2.213 234 M HA -0.019 4.461 4.480 -0.000 0.000 0.263 234 M C 1.313 177.591 176.300 -0.037 0.000 1.062 234 M CA 1.162 56.423 55.300 -0.065 0.000 1.105 234 M CB -0.248 32.245 32.600 -0.178 0.000 1.385 234 M HN -0.012 nan 8.290 nan 0.000 0.417 235 F N -0.515 119.377 119.950 -0.096 0.000 2.206 235 F HA -0.109 4.418 4.527 -0.000 0.000 0.298 235 F C 2.282 178.052 175.800 -0.050 0.000 1.090 235 F CA 1.307 59.267 58.000 -0.067 0.000 1.323 235 F CB -0.551 38.418 39.000 -0.051 0.000 1.028 235 F HN 0.178 nan 8.300 nan 0.000 0.492 236 Q N 0.210 120.086 119.800 0.127 0.000 2.452 236 Q HA -0.085 4.255 4.340 -0.000 0.000 0.214 236 Q C 1.308 177.313 176.000 0.008 0.000 0.966 236 Q CA 0.553 56.391 55.803 0.059 0.000 0.964 236 Q CB 0.023 28.788 28.738 0.045 0.000 0.992 236 Q HN 0.222 nan 8.270 nan 0.000 0.517 237 K N -0.653 119.733 120.400 -0.024 0.000 2.424 237 K HA 0.127 4.447 4.320 -0.000 0.000 0.198 237 K C 1.331 177.885 176.600 -0.077 0.000 1.190 237 K CA 0.117 56.373 56.287 -0.051 0.000 0.935 237 K CB 0.408 32.868 32.500 -0.066 0.000 1.087 237 K HN 0.246 nan 8.250 nan 0.000 0.524 238 I N 1.159 121.655 120.570 -0.123 0.000 3.578 238 I HA -0.067 4.103 4.170 -0.000 0.000 0.295 238 I C 0.414 176.472 176.117 -0.097 0.000 1.280 238 I CA 0.464 61.676 61.300 -0.146 0.000 1.347 238 I CB 0.399 38.240 38.000 -0.265 0.000 1.051 238 I HN -0.060 nan 8.210 nan 0.000 0.460 239 L N -0.392 120.798 121.223 -0.055 0.000 2.808 239 L HA 0.300 4.640 4.340 -0.000 0.000 0.246 239 L C 0.180 177.044 176.870 -0.010 0.000 1.153 239 L CA 0.332 55.162 54.840 -0.017 0.000 0.956 239 L CB 0.611 42.684 42.059 0.024 0.000 1.270 239 L HN -0.044 nan 8.230 nan 0.000 0.528 240 V N 0.000 119.902 119.914 -0.020 0.000 2.409 240 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 240 V CA 0.000 62.291 62.300 -0.014 0.000 1.235 240 V CB 0.000 31.816 31.823 -0.011 0.000 1.184 240 V HN 0.000 nan 8.190 nan 0.000 0.556