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 2vj7_1_A DATA FIRST_RESID 62 DATA SEQUENCE EMVDNLRGKS GQGYYVEMTV GSPPQTLNIL VDTGSSNFAV GAAPHPFLHR DATA SEQUENCE YYQRQLSSTY RDLRKGVYVP YTQGKWEGEL GTDLVSIPHG PQVTVRANIA DATA SEQUENCE AITESDKFFI QGSNWEGILG LAYAEIARPD DSLEPFFDSL VKQTHVPNLF DATA SEQUENCE SLQLcXXXXX XXXXXXXXXX GGSMIIGGID HSLYTGSLWY TPIRREWYYE DATA SEQUENCE VIIVRVEING QDLKMDcKEY NYDKSIVDSG TTNLRLPKKV FEAAVKSIKA DATA SEQUENCE ASSTEKFPDG FWLGEQLVcW QAGTTPWNIF PVISLYLMGE VTQQSFRITI DATA SEQUENCE LPQQYLRPVE DVATSQDDcY KFAISQSSTG TVMGAVIMEG FYVVFDRARK DATA SEQUENCE RIGFAVSAcH VHDEFRTAAV EGPFVTLDME DcGYNI 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 62 E HA 0.000 nan 4.350 nan 0.000 0.291 62 E C 0.000 176.651 176.600 0.086 0.000 1.382 62 E CA 0.000 56.441 56.400 0.068 0.000 0.976 62 E CB 0.000 29.747 29.700 0.079 0.000 0.812 63 M N 1.261 120.906 119.600 0.075 0.000 2.492 63 M HA 0.218 4.699 4.480 0.002 0.000 0.255 63 M C 0.489 176.824 176.300 0.058 0.000 1.139 63 M CA 0.153 55.504 55.300 0.084 0.000 1.096 63 M CB 1.030 33.685 32.600 0.091 0.000 1.360 63 M HN -0.093 nan 8.290 nan 0.000 0.480 64 V N 2.637 122.574 119.914 0.038 0.000 2.763 64 V HA -0.076 4.045 4.120 0.002 0.000 0.306 64 V C 0.318 176.410 176.094 -0.005 0.000 1.059 64 V CA 0.571 62.882 62.300 0.018 0.000 1.138 64 V CB 0.380 32.206 31.823 0.005 0.000 0.940 64 V HN 0.533 nan 8.190 nan 0.000 0.489 65 D N 2.569 122.965 120.400 -0.007 0.000 2.981 65 D HA -0.159 4.482 4.640 0.002 0.000 0.223 65 D C 0.835 177.103 176.300 -0.053 0.000 1.151 65 D CA 1.156 55.139 54.000 -0.027 0.000 0.827 65 D CB -1.057 39.719 40.800 -0.040 0.000 1.101 65 D HN 0.929 nan 8.370 nan 0.000 0.426 66 N N 0.149 118.832 118.700 -0.028 0.000 2.336 66 N HA 0.005 4.745 4.740 0.002 0.000 0.189 66 N C 0.458 175.958 175.510 -0.017 0.000 1.113 66 N CA 0.153 53.187 53.050 -0.027 0.000 0.858 66 N CB 0.178 38.695 38.487 0.051 0.000 0.970 66 N HN 0.334 nan 8.380 nan 0.000 0.471 67 L N 0.312 121.518 121.223 -0.029 0.000 2.325 67 L HA 0.534 4.875 4.340 0.002 0.000 0.278 67 L C 0.379 177.170 176.870 -0.131 0.000 1.023 67 L CA -0.790 54.017 54.840 -0.056 0.000 0.811 67 L CB 1.634 43.707 42.059 0.024 0.000 1.249 67 L HN -0.049 nan 8.230 nan 0.000 0.431 68 R N 0.633 120.891 120.500 -0.403 0.000 2.905 68 R HA 0.897 5.238 4.340 0.002 0.000 0.260 68 R C -0.624 175.204 176.300 -0.786 0.000 1.086 68 R CA -0.906 54.886 56.100 -0.513 0.000 0.978 68 R CB 2.354 32.352 30.300 -0.504 0.000 1.215 68 R HN 0.803 nan 8.270 nan 0.000 0.480 69 G N 0.351 108.858 108.800 -0.488 0.000 2.451 69 G HA2 0.269 4.230 3.960 0.002 0.000 0.292 69 G HA3 0.269 4.230 3.960 0.002 0.000 0.292 69 G C -1.968 172.853 174.900 -0.131 0.000 1.427 69 G CA -0.735 44.171 45.100 -0.322 0.000 0.792 69 G HN 0.353 nan 8.290 nan 0.000 0.498 70 K N 0.456 120.834 120.400 -0.037 0.000 2.244 70 K HA 0.582 4.903 4.320 0.002 0.000 0.260 70 K C 0.705 177.248 176.600 -0.096 0.000 0.951 70 K CA -0.379 55.884 56.287 -0.040 0.000 0.826 70 K CB 1.162 33.675 32.500 0.022 0.000 1.108 70 K HN 0.805 nan 8.250 nan 0.000 0.433 71 S N 2.290 117.935 115.700 -0.092 0.000 2.558 71 S HA 0.168 4.639 4.470 0.002 0.000 0.293 71 S C 1.102 175.687 174.600 -0.025 0.000 1.292 71 S CA 0.268 58.427 58.200 -0.069 0.000 1.063 71 S CB 0.492 63.678 63.200 -0.023 0.000 0.831 71 S HN 1.045 nan 8.310 nan 0.000 0.499 72 G N 2.555 111.353 108.800 -0.002 0.000 2.184 72 G HA2 -0.274 3.687 3.960 0.002 0.000 0.264 72 G HA3 -0.274 3.687 3.960 0.002 0.000 0.264 72 G C 0.308 175.235 174.900 0.045 0.000 0.975 72 G CA 0.544 45.661 45.100 0.029 0.000 0.642 72 G HN 0.791 nan 8.290 nan 0.000 0.536 73 Q N -0.463 119.368 119.800 0.051 0.000 2.118 73 Q HA 0.476 4.817 4.340 0.002 0.000 0.219 73 Q C 0.980 177.118 176.000 0.230 0.000 0.794 73 Q CA 0.177 56.072 55.803 0.153 0.000 1.035 73 Q CB 1.582 30.408 28.738 0.147 0.000 1.177 73 Q HN 1.689 nan 8.270 nan 0.000 0.478 74 G N 0.829 109.669 108.800 0.067 0.000 2.756 74 G HA2 -0.246 3.714 3.960 0.002 0.000 0.678 74 G HA3 -0.246 3.714 3.960 0.002 0.000 0.678 74 G C -1.354 173.503 174.900 -0.071 0.000 1.349 74 G CA -0.938 44.180 45.100 0.030 0.000 0.847 74 G HN 0.143 nan 8.290 nan 0.000 0.548 75 Y N -0.009 120.265 120.300 -0.043 0.000 2.393 75 Y HA 0.692 5.243 4.550 0.001 0.000 0.341 75 Y C 0.546 176.402 175.900 -0.073 0.000 0.988 75 Y CA -0.386 57.663 58.100 -0.084 0.000 1.078 75 Y CB 2.001 40.404 38.460 -0.095 0.000 1.203 75 Y HN 0.827 nan 8.280 nan 0.000 0.453 76 Y N 0.182 120.529 120.300 0.078 0.000 2.536 76 Y HA 0.841 5.391 4.550 0.001 0.000 0.347 76 Y C -1.616 174.315 175.900 0.051 0.000 1.000 76 Y CA -1.714 56.398 58.100 0.020 0.000 1.051 76 Y CB 0.993 39.493 38.460 0.066 0.000 1.259 76 Y HN 0.436 nan 8.280 nan 0.000 0.468 77 V N 1.670 121.709 119.914 0.209 0.000 2.864 77 V HA 0.409 4.530 4.120 0.002 0.000 0.314 77 V C -0.695 175.514 176.094 0.191 0.000 1.073 77 V CA -0.884 61.499 62.300 0.138 0.000 0.956 77 V CB 1.820 33.666 31.823 0.037 0.000 1.023 77 V HN 0.987 nan 8.190 nan 0.000 0.435 78 E N 4.886 125.198 120.200 0.187 0.000 2.338 78 E HA 0.471 4.822 4.350 0.002 0.000 0.272 78 E C -0.778 175.868 176.600 0.077 0.000 1.029 78 E CA -0.165 56.331 56.400 0.161 0.000 0.872 78 E CB 0.826 30.648 29.700 0.203 0.000 1.015 78 E HN 0.669 nan 8.360 nan 0.000 0.417 79 M N 1.877 121.506 119.600 0.049 0.000 2.667 79 M HA 0.348 4.829 4.480 0.002 0.000 0.286 79 M C -0.636 175.675 176.300 0.018 0.000 1.270 79 M CA -0.972 54.331 55.300 0.005 0.000 0.826 79 M CB 2.442 35.021 32.600 -0.035 0.000 1.743 79 M HN 0.549 nan 8.290 nan 0.000 0.460 80 T N -0.472 114.089 114.554 0.012 0.000 2.893 80 T HA 0.832 5.183 4.350 0.002 0.000 0.291 80 T C -0.720 173.997 174.700 0.028 0.000 1.028 80 T CA -0.791 61.320 62.100 0.018 0.000 0.995 80 T CB 1.654 70.530 68.868 0.013 0.000 1.051 80 T HN 0.703 nan 8.240 nan 0.000 0.470 81 V N -1.168 118.749 119.914 0.005 0.000 2.735 81 V HA 0.992 5.113 4.120 0.002 0.000 0.310 81 V C 0.447 176.575 176.094 0.056 0.000 1.061 81 V CA 0.088 62.373 62.300 -0.025 0.000 0.913 81 V CB 0.611 32.261 31.823 -0.289 0.000 1.005 81 V HN 2.049 nan 8.190 nan 0.000 0.428 82 G N 2.876 111.749 108.800 0.121 0.000 2.756 82 G HA2 0.119 4.080 3.960 0.002 0.000 0.678 82 G HA3 0.119 4.080 3.960 0.002 0.000 0.678 82 G C -0.434 174.540 174.900 0.123 0.000 1.349 82 G CA -0.302 44.915 45.100 0.194 0.000 0.847 82 G HN 1.736 nan 8.290 nan 0.000 0.548 83 S N 2.534 118.304 115.700 0.117 0.000 2.659 83 S HA 0.727 5.197 4.470 0.002 0.000 0.312 83 S C -2.104 172.534 174.600 0.063 0.000 1.114 83 S CA -0.658 57.588 58.200 0.076 0.000 1.063 83 S CB 2.590 65.831 63.200 0.069 0.000 0.996 83 S HN 0.794 nan 8.310 nan 0.000 0.478 84 P HA 0.322 nan 4.420 nan 0.000 0.274 84 P C -2.921 174.406 177.300 0.045 0.000 1.246 84 P CA -1.752 61.370 63.100 0.037 0.000 0.795 84 P CB -0.815 30.899 31.700 0.022 0.000 1.006 85 P HA 0.113 nan 4.420 nan 0.000 0.264 85 P C -0.550 176.769 177.300 0.032 0.000 1.193 85 P CA 0.577 63.699 63.100 0.036 0.000 0.763 85 P CB 0.138 31.851 31.700 0.020 0.000 0.810 86 Q N 1.490 121.316 119.800 0.044 0.000 2.325 86 Q HA 0.307 4.648 4.340 0.002 0.000 0.262 86 Q C -0.309 175.703 176.000 0.020 0.000 0.968 86 Q CA -0.463 55.361 55.803 0.034 0.000 0.877 86 Q CB 1.072 29.855 28.738 0.075 0.000 1.253 86 Q HN 0.349 nan 8.270 nan 0.000 0.448 87 T N 3.819 118.379 114.554 0.010 0.000 2.832 87 T HA 0.449 4.800 4.350 0.002 0.000 0.296 87 T C -0.188 174.521 174.700 0.015 0.000 0.968 87 T CA -0.073 62.036 62.100 0.014 0.000 1.107 87 T CB 0.254 69.130 68.868 0.014 0.000 0.916 87 T HN 0.331 nan 8.240 nan 0.000 0.517 88 L N 3.283 124.523 121.223 0.028 0.000 2.434 88 L HA 0.460 4.801 4.340 0.002 0.000 0.260 88 L C -0.117 176.789 176.870 0.061 0.000 0.983 88 L CA -1.024 53.837 54.840 0.036 0.000 0.820 88 L CB 2.368 44.449 42.059 0.035 0.000 1.361 88 L HN 0.571 nan 8.230 nan 0.000 0.410 89 N N 2.371 121.100 118.700 0.048 0.000 2.455 89 N HA 0.529 5.270 4.740 0.002 0.000 0.280 89 N C -1.186 174.401 175.510 0.129 0.000 1.055 89 N CA -0.554 52.535 53.050 0.066 0.000 0.961 89 N CB 1.385 39.748 38.487 -0.206 0.000 1.121 89 N HN 0.238 nan 8.380 nan 0.000 0.476 90 I N 3.055 123.727 120.570 0.170 0.000 2.447 90 I HA 0.218 4.389 4.170 0.002 0.000 0.287 90 I C -0.084 176.057 176.117 0.041 0.000 1.023 90 I CA -0.644 60.728 61.300 0.121 0.000 1.083 90 I CB 1.529 39.593 38.000 0.106 0.000 1.245 90 I HN 0.484 nan 8.210 nan 0.000 0.434 91 L N 7.018 128.135 121.223 -0.178 0.000 2.455 91 L HA 0.221 4.562 4.340 0.002 0.000 0.272 91 L C -0.366 176.378 176.870 -0.210 0.000 1.174 91 L CA -0.036 54.587 54.840 -0.362 0.000 0.869 91 L CB 0.851 42.309 42.059 -1.001 0.000 1.130 91 L HN 0.322 nan 8.230 nan 0.000 0.474 92 V N 4.710 124.538 119.914 -0.143 0.000 2.385 92 V HA 0.217 4.337 4.120 0.002 0.000 0.269 92 V C -0.382 175.621 176.094 -0.151 0.000 1.043 92 V CA -0.248 61.959 62.300 -0.154 0.000 0.906 92 V CB 1.136 32.873 31.823 -0.143 0.000 0.995 92 V HN 0.703 nan 8.190 nan 0.000 0.467 93 D N 3.242 123.551 120.400 -0.151 0.000 2.440 93 D HA 0.219 4.860 4.640 0.002 0.000 0.252 93 D C 1.097 177.356 176.300 -0.069 0.000 1.180 93 D CA -0.207 53.734 54.000 -0.098 0.000 0.894 93 D CB 1.751 42.505 40.800 -0.078 0.000 1.111 93 D HN 0.588 nan 8.370 nan 0.000 0.544 94 T N -0.186 114.326 114.554 -0.070 0.000 3.160 94 T HA 0.129 4.480 4.350 0.002 0.000 0.257 94 T C 1.482 176.305 174.700 0.204 0.000 1.147 94 T CA 0.346 62.452 62.100 0.010 0.000 1.064 94 T CB 0.160 68.889 68.868 -0.231 0.000 0.949 94 T HN 0.291 nan 8.240 nan 0.000 0.526 95 G N 0.754 109.640 108.800 0.144 0.000 3.189 95 G HA2 0.454 4.415 3.960 0.002 0.000 0.225 95 G HA3 0.454 4.415 3.960 0.002 0.000 0.225 95 G C 0.284 175.323 174.900 0.232 0.000 1.159 95 G CA 0.119 45.348 45.100 0.216 0.000 0.763 95 G HN 0.788 nan 8.290 nan 0.000 0.549 96 S N -2.082 113.708 115.700 0.149 0.000 2.688 96 S HA 0.637 5.108 4.470 0.002 0.000 0.275 96 S C -0.082 174.563 174.600 0.075 0.000 1.175 96 S CA -0.166 58.114 58.200 0.134 0.000 0.818 96 S CB 1.647 65.027 63.200 0.300 0.000 1.157 96 S HN -0.050 nan 8.310 nan 0.000 0.482 97 S N 0.064 115.812 115.700 0.080 0.000 2.847 97 S HA 0.385 4.856 4.470 0.002 0.000 0.254 97 S C -0.575 174.111 174.600 0.143 0.000 1.039 97 S CA -0.432 57.811 58.200 0.072 0.000 1.113 97 S CB -0.317 62.896 63.200 0.021 0.000 1.092 97 S HN 0.674 nan 8.310 nan 0.000 0.620 98 N N 1.304 120.128 118.700 0.206 0.000 2.430 98 N HA 0.450 5.191 4.740 0.002 0.000 0.292 98 N C -1.260 174.452 175.510 0.336 0.000 1.051 98 N CA -0.407 52.812 53.050 0.280 0.000 0.917 98 N CB 0.987 39.688 38.487 0.356 0.000 1.164 98 N HN 0.281 nan 8.380 nan 0.000 0.484 99 F N 2.239 122.263 119.950 0.123 0.000 2.404 99 F HA 0.640 5.168 4.527 0.001 0.000 0.358 99 F C -0.347 175.452 175.800 -0.002 0.000 1.120 99 F CA -0.631 57.393 58.000 0.040 0.000 1.144 99 F CB 0.333 39.355 39.000 0.037 0.000 1.133 99 F HN 0.446 nan 8.300 nan 0.000 0.495 100 A N 5.888 128.529 122.820 -0.299 0.000 2.486 100 A HA 0.736 5.057 4.320 0.002 0.000 0.300 100 A C -1.469 175.817 177.584 -0.495 0.000 1.048 100 A CA -0.541 51.155 52.037 -0.569 0.000 0.696 100 A CB 1.690 20.120 19.000 -0.950 0.000 1.278 100 A HN 0.952 nan 8.150 nan 0.000 0.405 101 V N -0.455 119.200 119.914 -0.431 0.000 2.876 101 V HA 0.919 5.039 4.120 0.002 0.000 0.312 101 V C 0.425 176.534 176.094 0.025 0.000 1.085 101 V CA -0.267 61.937 62.300 -0.160 0.000 0.945 101 V CB 1.232 32.906 31.823 -0.248 0.000 1.017 101 V HN 1.766 nan 8.190 nan 0.000 0.428 102 G N 1.741 110.669 108.800 0.213 0.000 2.265 102 G HA2 0.499 4.460 3.960 0.002 0.000 0.240 102 G HA3 0.499 4.460 3.960 0.002 0.000 0.240 102 G C 0.536 175.539 174.900 0.171 0.000 1.270 102 G CA 0.235 45.448 45.100 0.189 0.000 0.901 102 G HN 2.016 nan 8.290 nan 0.000 0.507 103 A N 1.298 124.191 122.820 0.121 0.000 2.630 103 A HA 0.784 5.105 4.320 0.002 0.000 0.287 103 A C 0.630 178.201 177.584 -0.022 0.000 1.040 103 A CA 0.819 52.944 52.037 0.147 0.000 0.971 103 A CB 0.140 19.192 19.000 0.086 0.000 1.241 103 A HN 1.980 nan 8.150 nan 0.000 0.558 104 A N -0.060 122.579 122.820 -0.302 0.000 2.612 104 A HA 0.747 5.068 4.320 0.002 0.000 0.293 104 A C -3.336 173.721 177.584 -0.877 0.000 1.075 104 A CA -1.351 50.299 52.037 -0.646 0.000 0.680 104 A CB 0.491 19.337 19.000 -0.256 0.000 1.279 104 A HN -0.001 nan 8.150 nan 0.000 0.411 105 P HA 0.241 nan 4.420 nan 0.000 0.266 105 P C -0.799 176.363 177.300 -0.229 0.000 1.195 105 P CA 0.642 63.422 63.100 -0.533 0.000 0.768 105 P CB 0.195 31.708 31.700 -0.311 0.000 0.838 106 H N 3.159 122.067 119.070 -0.270 0.000 2.996 106 H HA 0.232 4.789 4.556 0.001 0.000 0.368 106 H C -2.124 173.064 175.328 -0.233 0.000 1.185 106 H CA -1.962 53.942 56.048 -0.239 0.000 1.160 106 H CB 2.163 31.767 29.762 -0.264 0.000 1.820 106 H HN 0.135 nan 8.280 nan 0.000 0.547 107 P HA -0.053 nan 4.420 nan 0.000 0.219 107 P C 0.814 178.126 177.300 0.019 0.000 1.146 107 P CA 1.339 64.240 63.100 -0.331 0.000 0.808 107 P CB 0.010 31.365 31.700 -0.575 0.000 0.779 108 F N -2.093 117.918 119.950 0.100 0.000 2.727 108 F HA 0.190 4.718 4.527 0.001 0.000 0.302 108 F C 0.860 176.463 175.800 -0.328 0.000 1.097 108 F CA -0.634 57.316 58.000 -0.084 0.000 1.330 108 F CB 0.296 39.298 39.000 0.003 0.000 1.084 108 F HN -0.234 nan 8.300 nan 0.000 0.578 109 L N 0.315 121.460 121.223 -0.130 0.000 2.264 109 L HA 0.223 4.564 4.340 0.002 0.000 0.289 109 L C 0.834 177.593 176.870 -0.185 0.000 1.044 109 L CA -0.352 54.319 54.840 -0.281 0.000 0.807 109 L CB 1.103 42.974 42.059 -0.313 0.000 1.192 109 L HN 0.144 nan 8.230 nan 0.000 0.425 110 H N 2.661 121.680 119.070 -0.084 0.000 2.428 110 H HA 0.017 4.574 4.556 0.002 0.000 0.296 110 H C 0.317 175.629 175.328 -0.025 0.000 1.062 110 H CA 0.838 56.856 56.048 -0.050 0.000 1.350 110 H CB 0.245 29.962 29.762 -0.076 0.000 1.403 110 H HN 0.509 nan 8.280 nan 0.000 0.533 111 R N -1.028 119.526 120.500 0.090 0.000 2.747 111 R HA 0.358 4.699 4.340 0.002 0.000 0.272 111 R C -1.852 174.502 176.300 0.090 0.000 1.032 111 R CA -1.104 55.011 56.100 0.025 0.000 0.896 111 R CB 1.480 31.758 30.300 -0.037 0.000 1.253 111 R HN 0.127 nan 8.270 nan 0.000 0.461 112 Y N -2.471 117.814 120.300 -0.025 0.000 2.638 112 Y HA 0.474 5.026 4.550 0.003 0.000 0.335 112 Y C -1.509 174.429 175.900 0.063 0.000 1.155 112 Y CA -1.694 56.400 58.100 -0.010 0.000 1.046 112 Y CB 0.653 39.086 38.460 -0.045 0.000 1.303 112 Y HN 0.590 nan 8.280 nan 0.000 0.460 113 Y N 2.974 123.319 120.300 0.074 0.000 2.569 113 Y HA 0.255 4.805 4.550 0.000 0.000 0.332 113 Y C -0.488 175.424 175.900 0.020 0.000 1.120 113 Y CA -0.491 57.604 58.100 -0.007 0.000 1.416 113 Y CB 0.674 39.120 38.460 -0.023 0.000 1.210 113 Y HN 0.697 nan 8.280 nan 0.000 0.528 114 Q N 7.366 127.080 119.800 -0.144 0.000 2.466 114 Q HA 0.280 4.621 4.340 0.002 0.000 0.242 114 Q C 0.860 176.573 176.000 -0.480 0.000 1.046 114 Q CA -0.450 55.196 55.803 -0.262 0.000 0.841 114 Q CB 1.061 29.691 28.738 -0.180 0.000 1.193 114 Q HN 0.795 nan 8.270 nan 0.000 0.508 115 R N 1.110 121.150 120.500 -0.768 0.000 2.115 115 R HA -0.165 4.176 4.340 0.002 0.000 0.230 115 R C 2.093 178.113 176.300 -0.467 0.000 1.111 115 R CA 1.187 56.730 56.100 -0.928 0.000 0.976 115 R CB 0.153 29.661 30.300 -1.320 0.000 0.870 115 R HN 0.597 nan 8.270 nan 0.000 0.445 116 Q N 1.014 120.633 119.800 -0.301 0.000 2.364 116 Q HA -0.125 4.216 4.340 0.002 0.000 0.207 116 Q C 1.503 177.451 176.000 -0.087 0.000 0.970 116 Q CA 1.383 57.099 55.803 -0.146 0.000 0.888 116 Q CB -0.059 28.618 28.738 -0.101 0.000 0.951 116 Q HN 0.426 nan 8.270 nan 0.000 0.469 117 L N 0.853 122.015 121.223 -0.101 0.000 2.592 117 L HA 0.202 4.543 4.340 0.002 0.000 0.227 117 L C 0.901 177.767 176.870 -0.006 0.000 1.127 117 L CA -0.096 54.716 54.840 -0.047 0.000 0.884 117 L CB 0.368 42.396 42.059 -0.051 0.000 1.065 117 L HN 0.009 nan 8.230 nan 0.000 0.457 118 S N -0.616 115.086 115.700 0.003 0.000 2.438 118 S HA 0.174 4.645 4.470 0.002 0.000 0.316 118 S C 1.175 175.842 174.600 0.111 0.000 1.084 118 S CA -0.495 57.755 58.200 0.084 0.000 1.107 118 S CB 1.270 64.571 63.200 0.168 0.000 0.981 118 S HN 0.294 nan 8.310 nan 0.000 0.466 119 S N 2.987 118.742 115.700 0.092 0.000 2.481 119 S HA -0.078 4.393 4.470 0.002 0.000 0.231 119 S C 1.428 176.089 174.600 0.102 0.000 0.996 119 S CA 1.044 59.295 58.200 0.085 0.000 0.942 119 S CB -0.643 62.591 63.200 0.056 0.000 0.768 119 S HN 0.838 nan 8.310 nan 0.000 0.520 120 T N -2.412 112.219 114.554 0.127 0.000 3.086 120 T HA 0.211 4.562 4.350 0.002 0.000 0.250 120 T C 0.292 175.085 174.700 0.154 0.000 1.074 120 T CA -0.554 61.616 62.100 0.115 0.000 0.988 120 T CB -0.715 68.214 68.868 0.102 0.000 0.988 120 T HN 0.438 nan 8.240 nan 0.000 0.530 121 Y N 3.372 123.723 120.300 0.085 0.000 2.620 121 Y HA 0.365 4.915 4.550 0.000 0.000 0.330 121 Y C 0.445 176.385 175.900 0.067 0.000 1.186 121 Y CA -1.074 57.085 58.100 0.100 0.000 1.467 121 Y CB 0.454 38.964 38.460 0.083 0.000 1.262 121 Y HN 0.014 nan 8.280 nan 0.000 0.550 122 R N 5.717 125.851 120.500 -0.611 0.000 2.437 122 R HA 0.196 4.537 4.340 0.002 0.000 0.310 122 R C -1.581 174.208 176.300 -0.852 0.000 0.955 122 R CA -0.712 55.039 56.100 -0.581 0.000 0.851 122 R CB 1.004 31.165 30.300 -0.232 0.000 1.161 122 R HN 0.874 nan 8.270 nan 0.000 0.446 123 D N 3.905 123.900 120.400 -0.675 0.000 2.351 123 D HA 0.083 4.723 4.640 0.002 0.000 0.251 123 D C 0.746 176.966 176.300 -0.132 0.000 1.137 123 D CA -0.116 53.686 54.000 -0.329 0.000 0.879 123 D CB 1.045 41.819 40.800 -0.043 0.000 1.181 123 D HN 0.583 nan 8.370 nan 0.000 0.448 124 L N 3.368 124.563 121.223 -0.047 0.000 2.607 124 L HA 0.237 4.578 4.340 0.002 0.000 0.228 124 L C 0.717 177.599 176.870 0.020 0.000 1.123 124 L CA -0.171 54.665 54.840 -0.008 0.000 0.890 124 L CB -0.123 41.948 42.059 0.019 0.000 1.103 124 L HN 0.507 nan 8.230 nan 0.000 0.468 125 R N 0.775 121.296 120.500 0.035 0.000 3.267 125 R HA -0.197 4.144 4.340 0.002 0.000 0.254 125 R C -0.398 175.928 176.300 0.044 0.000 0.993 125 R CA 0.363 56.488 56.100 0.041 0.000 0.670 125 R CB -1.505 28.810 30.300 0.026 0.000 1.125 125 R HN 0.075 nan 8.270 nan 0.000 0.434 126 K N -0.111 120.325 120.400 0.059 0.000 2.571 126 K HA 0.417 4.738 4.320 0.002 0.000 0.252 126 K C -0.241 176.406 176.600 0.079 0.000 0.956 126 K CA 0.078 56.401 56.287 0.059 0.000 0.822 126 K CB 1.792 34.325 32.500 0.055 0.000 1.286 126 K HN 0.188 nan 8.250 nan 0.000 0.439 127 G N 1.215 110.059 108.800 0.073 0.000 2.537 127 G HA2 0.581 4.542 3.960 0.002 0.000 0.273 127 G HA3 0.581 4.542 3.960 0.002 0.000 0.273 127 G C -1.152 173.811 174.900 0.105 0.000 1.189 127 G CA -0.313 44.842 45.100 0.092 0.000 0.881 127 G HN 0.595 nan 8.290 nan 0.000 0.535 128 V N 0.342 120.343 119.914 0.145 0.000 3.048 128 V HA 0.714 4.835 4.120 0.002 0.000 0.303 128 V C -2.120 174.052 176.094 0.129 0.000 1.214 128 V CA -0.949 61.433 62.300 0.136 0.000 0.984 128 V CB 1.979 33.917 31.823 0.191 0.000 1.054 128 V HN 0.916 nan 8.190 nan 0.000 0.430 129 Y N 4.998 125.178 120.300 -0.201 0.000 2.421 129 Y HA 0.797 5.348 4.550 0.001 0.000 0.339 129 Y C -1.497 174.001 175.900 -0.671 0.000 0.996 129 Y CA -0.715 57.149 58.100 -0.393 0.000 1.046 129 Y CB 2.230 40.549 38.460 -0.235 0.000 1.226 129 Y HN 0.489 nan 8.280 nan 0.000 0.445 130 V N 8.760 127.621 119.914 -1.755 0.000 2.443 130 V HA 0.473 4.594 4.120 0.002 0.000 0.293 130 V C -2.551 172.450 176.094 -1.823 0.000 1.021 130 V CA -1.673 59.572 62.300 -1.758 0.000 0.848 130 V CB 1.894 32.571 31.823 -1.911 0.000 0.998 130 V HN 0.668 nan 8.190 nan 0.000 0.424 131 P HA 0.431 nan 4.420 nan 0.000 0.298 131 P C -1.276 175.680 177.300 -0.573 0.000 1.365 131 P CA -0.359 62.247 63.100 -0.824 0.000 0.835 131 P CB 0.787 32.197 31.700 -0.483 0.000 0.948 132 Y N 0.607 120.772 120.300 -0.225 0.000 2.344 132 Y HA 0.198 4.749 4.550 0.001 0.000 0.330 132 Y C 2.480 178.358 175.900 -0.037 0.000 1.330 132 Y CA -0.187 57.861 58.100 -0.085 0.000 1.479 132 Y CB -0.454 38.010 38.460 0.007 0.000 1.428 132 Y HN 0.214 nan 8.280 nan 0.000 0.544 133 T N -0.576 114.089 114.554 0.185 0.000 2.720 133 T HA -0.212 4.139 4.350 0.002 0.000 0.268 133 T C 0.467 175.232 174.700 0.108 0.000 1.037 133 T CA 1.373 63.530 62.100 0.095 0.000 1.144 133 T CB -0.181 68.720 68.868 0.055 0.000 0.864 133 T HN 0.470 nan 8.240 nan 0.000 0.444 134 Q N 0.254 120.146 119.800 0.153 0.000 2.341 134 Q HA 0.475 4.816 4.340 0.002 0.000 0.268 134 Q C -0.220 175.938 176.000 0.263 0.000 1.013 134 Q CA -0.229 55.669 55.803 0.159 0.000 0.798 134 Q CB 1.052 29.860 28.738 0.117 0.000 1.253 134 Q HN 0.482 nan 8.270 nan 0.000 0.457 135 G N 2.880 111.827 108.800 0.244 0.000 2.730 135 G HA2 -0.182 3.779 3.960 0.002 0.000 0.686 135 G HA3 -0.182 3.779 3.960 0.002 0.000 0.686 135 G C -1.409 173.636 174.900 0.242 0.000 1.343 135 G CA -0.232 45.062 45.100 0.324 0.000 0.826 135 G HN 0.812 nan 8.290 nan 0.000 0.582 136 K N -0.743 119.737 120.400 0.133 0.000 2.575 136 K HA 0.789 5.110 4.320 0.002 0.000 0.279 136 K C -0.537 175.976 176.600 -0.144 0.000 0.969 136 K CA -1.055 55.106 56.287 -0.210 0.000 0.868 136 K CB 1.957 34.341 32.500 -0.192 0.000 1.457 136 K HN 1.552 nan 8.250 nan 0.000 0.426 137 W N 0.758 121.835 121.300 -0.373 0.000 3.118 137 W HA 0.536 5.198 4.660 0.003 0.000 0.328 137 W C -1.494 174.961 176.519 -0.106 0.000 1.239 137 W CA -0.743 56.455 57.345 -0.246 0.000 1.176 137 W CB 1.095 30.287 29.460 -0.447 0.000 1.433 137 W HN 0.890 nan 8.180 nan 0.000 0.562 138 E N 1.275 121.744 120.200 0.449 0.000 2.312 138 E HA 0.865 5.215 4.350 0.002 0.000 0.267 138 E C -0.477 176.386 176.600 0.439 0.000 0.894 138 E CA -0.896 55.755 56.400 0.418 0.000 0.773 138 E CB 2.736 32.599 29.700 0.271 0.000 1.241 138 E HN 0.784 nan 8.360 nan 0.000 0.432 139 G N 0.528 109.555 108.800 0.379 0.000 2.561 139 G HA2 0.380 4.341 3.960 0.002 0.000 0.310 139 G HA3 0.380 4.341 3.960 0.002 0.000 0.310 139 G C -1.677 173.342 174.900 0.198 0.000 1.292 139 G CA -0.714 44.535 45.100 0.249 0.000 0.811 139 G HN 0.539 nan 8.290 nan 0.000 0.482 140 E N -0.260 120.033 120.200 0.154 0.000 2.187 140 E HA 0.641 4.992 4.350 0.002 0.000 0.268 140 E C -0.642 176.057 176.600 0.165 0.000 0.896 140 E CA -0.639 55.848 56.400 0.145 0.000 0.766 140 E CB 1.402 31.179 29.700 0.128 0.000 1.142 140 E HN 0.446 nan 8.360 nan 0.000 0.408 141 L N 3.275 124.590 121.223 0.154 0.000 2.395 141 L HA 0.787 5.128 4.340 0.002 0.000 0.269 141 L C 0.787 177.750 176.870 0.155 0.000 1.133 141 L CA -0.009 54.922 54.840 0.150 0.000 0.812 141 L CB 1.246 43.378 42.059 0.122 0.000 1.125 141 L HN 0.744 nan 8.230 nan 0.000 0.452 142 G N 0.310 109.209 108.800 0.164 0.000 2.606 142 G HA2 0.596 4.557 3.960 0.002 0.000 0.300 142 G HA3 0.596 4.557 3.960 0.002 0.000 0.300 142 G C -1.261 173.695 174.900 0.093 0.000 1.360 142 G CA -0.186 44.962 45.100 0.080 0.000 0.783 142 G HN 0.553 nan 8.290 nan 0.000 0.484 143 T N -1.951 112.608 114.554 0.010 0.000 2.916 143 T HA 0.775 5.125 4.350 0.002 0.000 0.292 143 T C -1.367 173.410 174.700 0.129 0.000 1.055 143 T CA -0.619 61.532 62.100 0.085 0.000 1.009 143 T CB 2.864 71.758 68.868 0.042 0.000 1.118 143 T HN 0.629 nan 8.240 nan 0.000 0.497 144 D N -0.098 120.409 120.400 0.178 0.000 2.692 144 D HA 0.348 4.989 4.640 0.002 0.000 0.290 144 D C -1.038 175.357 176.300 0.159 0.000 1.281 144 D CA -0.655 53.465 54.000 0.200 0.000 0.804 144 D CB 1.743 42.736 40.800 0.321 0.000 1.331 144 D HN 0.671 nan 8.370 nan 0.000 0.432 145 L N 0.867 122.173 121.223 0.138 0.000 2.349 145 L HA 0.563 4.904 4.340 0.002 0.000 0.275 145 L C -0.205 176.736 176.870 0.119 0.000 1.115 145 L CA -0.633 54.271 54.840 0.107 0.000 0.820 145 L CB 1.258 43.364 42.059 0.078 0.000 1.135 145 L HN 0.083 nan 8.230 nan 0.000 0.445 146 V N 1.605 121.595 119.914 0.127 0.000 2.709 146 V HA 0.575 4.696 4.120 0.002 0.000 0.308 146 V C -0.230 175.926 176.094 0.105 0.000 1.062 146 V CA -0.499 61.886 62.300 0.141 0.000 0.901 146 V CB 2.095 34.066 31.823 0.247 0.000 1.003 146 V HN 0.931 nan 8.190 nan 0.000 0.425 147 S N 3.958 119.695 115.700 0.060 0.000 2.667 147 S HA 0.842 5.313 4.470 0.002 0.000 0.292 147 S C -1.017 173.589 174.600 0.010 0.000 1.126 147 S CA -0.822 57.401 58.200 0.037 0.000 0.881 147 S CB 2.185 65.392 63.200 0.012 0.000 1.132 147 S HN 0.517 nan 8.310 nan 0.000 0.492 148 I N 1.700 122.272 120.570 0.004 0.000 2.495 148 I HA 0.329 4.500 4.170 0.002 0.000 0.277 148 I C -2.186 173.905 176.117 -0.043 0.000 1.045 148 I CA -2.287 59.005 61.300 -0.013 0.000 1.135 148 I CB 2.087 40.093 38.000 0.011 0.000 1.241 148 I HN 0.447 nan 8.210 nan 0.000 0.469 149 P HA -0.168 nan 4.420 nan 0.000 0.216 149 P C 0.791 177.862 177.300 -0.381 0.000 1.150 149 P CA 1.574 64.512 63.100 -0.270 0.000 0.843 149 P CB 0.071 31.549 31.700 -0.369 0.000 0.787 150 H N -2.101 116.984 119.070 0.025 0.000 2.486 150 H HA 0.427 4.985 4.556 0.004 0.000 0.284 150 H C 1.160 176.506 175.328 0.030 0.000 1.103 150 H CA 0.112 56.176 56.048 0.027 0.000 1.089 150 H CB 0.173 29.951 29.762 0.027 0.000 1.603 150 H HN 0.095 nan 8.280 nan 0.000 0.557 151 G N 1.147 109.998 108.800 0.085 0.000 3.008 151 G HA2 0.334 4.295 3.960 0.002 0.000 0.181 151 G HA3 0.334 4.295 3.960 0.002 0.000 0.181 151 G C -2.487 172.449 174.900 0.059 0.000 1.309 151 G CA -1.487 43.660 45.100 0.078 0.000 1.009 151 G HN -0.072 nan 8.290 nan 0.000 0.584 152 P HA 0.143 nan 4.420 nan 0.000 0.266 152 P C -0.569 176.741 177.300 0.016 0.000 1.195 152 P CA 0.060 63.183 63.100 0.038 0.000 0.768 152 P CB 0.519 32.238 31.700 0.031 0.000 0.838 153 Q N 1.783 121.588 119.800 0.008 0.000 3.181 153 Q HA 0.221 4.562 4.340 0.002 0.000 0.293 153 Q C -0.077 175.913 176.000 -0.017 0.000 1.406 153 Q CA -0.069 55.730 55.803 -0.006 0.000 1.026 153 Q CB -0.425 28.311 28.738 -0.003 0.000 1.630 153 Q HN 0.298 nan 8.270 nan 0.000 0.553 154 V N -2.416 117.484 119.914 -0.022 0.000 2.962 154 V HA 0.758 4.879 4.120 0.002 0.000 0.313 154 V C -0.183 175.893 176.094 -0.030 0.000 1.099 154 V CA -0.778 61.497 62.300 -0.042 0.000 0.971 154 V CB 2.362 34.143 31.823 -0.071 0.000 1.028 154 V HN 0.137 nan 8.190 nan 0.000 0.430 155 T N 3.311 117.844 114.554 -0.035 0.000 2.797 155 T HA 0.765 5.116 4.350 0.002 0.000 0.279 155 T C -0.348 174.330 174.700 -0.036 0.000 0.991 155 T CA -0.322 61.769 62.100 -0.016 0.000 0.979 155 T CB 1.391 70.256 68.868 -0.005 0.000 0.943 155 T HN 1.526 nan 8.240 nan 0.000 0.444 156 V N 1.422 121.322 119.914 -0.024 0.000 2.876 156 V HA 0.708 4.829 4.120 0.002 0.000 0.312 156 V C -0.444 175.647 176.094 -0.006 0.000 1.085 156 V CA -1.503 60.759 62.300 -0.064 0.000 0.945 156 V CB 1.921 33.631 31.823 -0.188 0.000 1.017 156 V HN 0.833 nan 8.190 nan 0.000 0.428 157 R N 2.412 122.904 120.500 -0.013 0.000 2.234 157 R HA 0.782 5.122 4.340 0.002 0.000 0.324 157 R C -0.228 176.092 176.300 0.034 0.000 1.054 157 R CA 0.455 56.574 56.100 0.031 0.000 0.912 157 R CB 0.916 31.227 30.300 0.020 0.000 1.030 157 R HN 1.271 nan 8.270 nan 0.000 0.455 158 A N 4.091 126.981 122.820 0.118 0.000 2.515 158 A HA 0.412 4.733 4.320 0.002 0.000 0.296 158 A C -1.101 176.617 177.584 0.223 0.000 1.094 158 A CA -1.074 51.063 52.037 0.166 0.000 0.718 158 A CB 1.331 20.514 19.000 0.306 0.000 1.307 158 A HN 0.776 nan 8.150 nan 0.000 0.408 159 N N 0.413 119.245 118.700 0.219 0.000 2.458 159 N HA 0.341 5.082 4.740 0.002 0.000 0.258 159 N C -0.850 174.834 175.510 0.290 0.000 1.219 159 N CA 0.745 53.923 53.050 0.214 0.000 0.902 159 N CB 0.449 39.045 38.487 0.181 0.000 1.076 159 N HN 0.518 nan 8.380 nan 0.000 0.455 160 I N 0.809 121.488 120.570 0.181 0.000 2.534 160 I HA 0.318 4.489 4.170 0.002 0.000 0.288 160 I C -0.326 175.807 176.117 0.026 0.000 1.077 160 I CA -1.025 60.284 61.300 0.016 0.000 1.051 160 I CB 1.967 39.927 38.000 -0.067 0.000 1.234 160 I HN 0.365 nan 8.210 nan 0.000 0.425 161 A N 4.944 127.716 122.820 -0.079 0.000 2.269 161 A HA 0.762 5.083 4.320 0.002 0.000 0.302 161 A C 0.204 177.703 177.584 -0.142 0.000 1.266 161 A CA -0.415 51.597 52.037 -0.042 0.000 0.894 161 A CB 0.515 19.501 19.000 -0.023 0.000 1.147 161 A HN 0.800 nan 8.150 nan 0.000 0.537 162 A N 4.035 126.867 122.820 0.020 0.000 2.343 162 A HA 0.539 4.860 4.320 0.002 0.000 0.305 162 A C 0.070 177.652 177.584 -0.003 0.000 1.308 162 A CA -0.318 51.748 52.037 0.048 0.000 0.949 162 A CB -0.426 18.636 19.000 0.104 0.000 1.148 162 A HN 0.770 nan 8.150 nan 0.000 0.545 163 I N 3.410 123.935 120.570 -0.076 0.000 2.452 163 I HA 0.073 4.243 4.170 0.002 0.000 0.287 163 I C 1.523 177.689 176.117 0.081 0.000 1.079 163 I CA 0.349 61.629 61.300 -0.033 0.000 1.387 163 I CB 1.114 39.051 38.000 -0.105 0.000 1.404 163 I HN 0.840 nan 8.210 nan 0.000 0.522 164 T N 0.766 115.387 114.554 0.112 0.000 2.971 164 T HA 0.246 4.597 4.350 0.002 0.000 0.252 164 T C 0.370 175.139 174.700 0.115 0.000 1.022 164 T CA -0.171 61.979 62.100 0.083 0.000 0.980 164 T CB 0.372 69.277 68.868 0.061 0.000 1.044 164 T HN 0.510 nan 8.240 nan 0.000 0.501 165 E N 0.879 121.182 120.200 0.171 0.000 2.343 165 E HA 0.604 4.955 4.350 0.002 0.000 0.278 165 E C -1.443 175.302 176.600 0.242 0.000 0.910 165 E CA -0.480 56.031 56.400 0.185 0.000 0.757 165 E CB 2.225 32.009 29.700 0.140 0.000 1.218 165 E HN 0.363 nan 8.360 nan 0.000 0.435 166 S N 2.078 117.930 115.700 0.252 0.000 2.570 166 S HA 0.670 5.141 4.470 0.002 0.000 0.270 166 S C -1.623 173.119 174.600 0.236 0.000 1.149 166 S CA -1.059 57.288 58.200 0.245 0.000 0.837 166 S CB 1.761 65.085 63.200 0.208 0.000 1.124 166 S HN 0.403 nan 8.310 nan 0.000 0.465 167 D N 0.296 120.827 120.400 0.218 0.000 2.686 167 D HA 0.414 5.055 4.640 0.002 0.000 0.249 167 D C -0.772 175.664 176.300 0.226 0.000 1.260 167 D CA -0.420 53.701 54.000 0.201 0.000 0.910 167 D CB 0.802 41.693 40.800 0.153 0.000 1.323 167 D HN 0.710 nan 8.370 nan 0.000 0.561 168 K N 2.189 122.731 120.400 0.237 0.000 3.069 168 K HA -0.257 4.064 4.320 0.002 0.000 0.267 168 K C 0.064 176.829 176.600 0.275 0.000 1.082 168 K CA 0.580 57.008 56.287 0.236 0.000 0.782 168 K CB -1.297 31.314 32.500 0.185 0.000 1.230 168 K HN 0.450 nan 8.250 nan 0.000 0.488 169 F N 0.272 120.275 119.950 0.088 0.000 2.387 169 F HA 0.264 4.791 4.527 0.001 0.000 0.278 169 F C 0.695 176.500 175.800 0.008 0.000 1.010 169 F CA -0.031 57.986 58.000 0.028 0.000 1.236 169 F CB 0.215 39.157 39.000 -0.098 0.000 1.137 169 F HN -0.049 nan 8.300 nan 0.000 0.604 170 F N 2.168 122.040 119.950 -0.129 0.000 2.518 170 F HA 0.230 4.758 4.527 0.001 0.000 0.359 170 F C 0.137 175.831 175.800 -0.177 0.000 1.118 170 F CA 0.025 57.771 58.000 -0.424 0.000 1.287 170 F CB 0.200 38.936 39.000 -0.440 0.000 1.132 170 F HN -0.228 nan 8.300 nan 0.000 0.587 171 I N 2.253 122.641 120.570 -0.303 0.000 2.404 171 I HA 0.158 4.329 4.170 0.002 0.000 0.293 171 I C -0.208 175.572 176.117 -0.562 0.000 0.992 171 I CA -0.922 60.187 61.300 -0.318 0.000 1.149 171 I CB 1.788 39.617 38.000 -0.285 0.000 1.315 171 I HN 0.549 nan 8.210 nan 0.000 0.446 172 Q N 4.584 123.805 119.800 -0.964 0.000 2.244 172 Q HA 0.220 4.561 4.340 0.002 0.000 0.278 172 Q C 0.955 176.644 176.000 -0.518 0.000 1.093 172 Q CA 1.070 56.209 55.803 -1.106 0.000 0.916 172 Q CB 0.411 28.362 28.738 -1.312 0.000 1.159 172 Q HN 0.974 nan 8.270 nan 0.000 0.384 173 G N 2.617 111.191 108.800 -0.378 0.000 2.136 173 G HA2 -0.327 3.634 3.960 0.002 0.000 0.242 173 G HA3 -0.327 3.634 3.960 0.002 0.000 0.242 173 G C 0.630 175.439 174.900 -0.151 0.000 0.989 173 G CA 0.605 45.594 45.100 -0.186 0.000 0.682 173 G HN 0.857 nan 8.290 nan 0.000 0.522 174 S N -0.362 115.167 115.700 -0.285 0.000 2.446 174 S HA 0.072 4.543 4.470 0.002 0.000 0.225 174 S C 1.406 175.891 174.600 -0.193 0.000 1.016 174 S CA 1.286 59.320 58.200 -0.277 0.000 0.943 174 S CB -0.118 62.669 63.200 -0.689 0.000 0.786 174 S HN 1.526 nan 8.310 nan 0.000 0.508 175 N N 0.446 119.010 118.700 -0.228 0.000 2.948 175 N HA -0.113 4.628 4.740 0.002 0.000 0.239 175 N C -0.419 174.813 175.510 -0.463 0.000 0.954 175 N CA 1.451 54.372 53.050 -0.214 0.000 0.941 175 N CB -1.822 36.577 38.487 -0.146 0.000 1.101 175 N HN 0.885 nan 8.380 nan 0.000 0.579 176 W N -0.680 120.372 121.300 -0.414 0.000 2.706 176 W HA 0.720 5.380 4.660 0.001 0.000 0.346 176 W C 0.154 176.596 176.519 -0.128 0.000 1.071 176 W CA -0.605 56.518 57.345 -0.370 0.000 1.206 176 W CB 0.587 29.871 29.460 -0.294 0.000 1.413 176 W HN -0.083 nan 8.180 nan 0.000 0.542 177 E N 1.023 121.410 120.200 0.312 0.000 2.641 177 E HA 0.344 4.695 4.350 0.002 0.000 0.224 177 E C 0.486 177.339 176.600 0.421 0.000 0.951 177 E CA 0.030 56.548 56.400 0.197 0.000 1.102 177 E CB 1.482 31.209 29.700 0.044 0.000 1.091 177 E HN 0.658 nan 8.360 nan 0.000 0.507 178 G N 0.069 109.188 108.800 0.531 0.000 2.606 178 G HA2 0.616 4.577 3.960 0.002 0.000 0.300 178 G HA3 0.616 4.577 3.960 0.002 0.000 0.300 178 G C -1.801 173.231 174.900 0.219 0.000 1.360 178 G CA -0.675 44.641 45.100 0.360 0.000 0.783 178 G HN 0.053 nan 8.290 nan 0.000 0.484 179 I N -0.593 120.065 120.570 0.147 0.000 2.686 179 I HA 0.679 4.850 4.170 0.002 0.000 0.295 179 I C -1.743 174.484 176.117 0.183 0.000 1.114 179 I CA -1.216 60.126 61.300 0.069 0.000 1.038 179 I CB 2.229 40.316 38.000 0.145 0.000 1.238 179 I HN 0.487 nan 8.210 nan 0.000 0.420 180 L N 7.499 128.760 121.223 0.063 0.000 2.337 180 L HA 0.645 4.986 4.340 0.002 0.000 0.269 180 L C -0.058 176.800 176.870 -0.019 0.000 1.018 180 L CA -0.065 54.783 54.840 0.013 0.000 0.876 180 L CB 1.001 42.914 42.059 -0.244 0.000 1.236 180 L HN 0.633 nan 8.230 nan 0.000 0.436 181 G N 5.081 113.934 108.800 0.088 0.000 2.372 181 G HA2 0.351 4.312 3.960 0.002 0.000 0.286 181 G HA3 0.351 4.312 3.960 0.002 0.000 0.286 181 G C 0.465 175.375 174.900 0.017 0.000 1.153 181 G CA -0.356 44.788 45.100 0.074 0.000 0.985 181 G HN 0.732 nan 8.290 nan 0.000 0.429 182 L N 1.968 123.157 121.223 -0.057 0.000 2.607 182 L HA 0.251 4.592 4.340 0.002 0.000 0.228 182 L C 1.875 178.730 176.870 -0.025 0.000 1.123 182 L CA -0.139 54.626 54.840 -0.126 0.000 0.890 182 L CB -0.071 41.722 42.059 -0.444 0.000 1.103 182 L HN 0.589 nan 8.230 nan 0.000 0.468 183 A N -0.915 121.874 122.820 -0.052 0.000 2.336 183 A HA 0.430 4.751 4.320 0.002 0.000 0.278 183 A C -0.687 176.688 177.584 -0.349 0.000 1.371 183 A CA -0.159 51.675 52.037 -0.338 0.000 0.842 183 A CB 0.065 18.936 19.000 -0.215 0.000 1.363 183 A HN 0.085 nan 8.150 nan 0.000 0.517 184 Y N -1.866 118.330 120.300 -0.174 0.000 2.374 184 Y HA 0.437 4.988 4.550 0.002 0.000 0.322 184 Y C 1.623 177.512 175.900 -0.019 0.000 1.275 184 Y CA 0.192 58.257 58.100 -0.059 0.000 1.307 184 Y CB 1.053 39.482 38.460 -0.052 0.000 1.282 184 Y HN 0.653 nan 8.280 nan 0.000 0.509 185 A N 0.595 123.537 122.820 0.203 0.000 2.024 185 A HA -0.235 4.085 4.320 0.002 0.000 0.220 185 A C 1.960 179.599 177.584 0.092 0.000 1.164 185 A CA 1.907 54.017 52.037 0.121 0.000 0.643 185 A CB -0.787 18.280 19.000 0.112 0.000 0.806 185 A HN 0.962 nan 8.150 nan 0.000 0.451 186 E N 0.252 120.520 120.200 0.113 0.000 2.219 186 E HA -0.187 4.164 4.350 0.002 0.000 0.198 186 E C 1.523 178.168 176.600 0.074 0.000 0.998 186 E CA 1.578 58.034 56.400 0.093 0.000 0.818 186 E CB -0.280 29.496 29.700 0.126 0.000 0.741 186 E HN 0.840 nan 8.360 nan 0.000 0.477 187 I N -2.697 117.883 120.570 0.018 0.000 3.976 187 I HA 0.410 4.581 4.170 0.002 0.000 0.337 187 I C 0.573 176.655 176.117 -0.058 0.000 1.359 187 I CA -0.577 60.679 61.300 -0.074 0.000 1.098 187 I CB 0.359 38.144 38.000 -0.358 0.000 1.027 187 I HN -0.070 nan 8.210 nan 0.000 0.394 188 A N 2.227 125.044 122.820 -0.004 0.000 2.445 188 A HA 0.524 4.845 4.320 0.002 0.000 0.242 188 A C 0.155 177.739 177.584 -0.000 0.000 1.075 188 A CA -0.175 51.872 52.037 0.017 0.000 0.777 188 A CB 0.335 19.370 19.000 0.058 0.000 1.013 188 A HN 0.357 nan 8.150 nan 0.000 0.493 189 R N 1.737 122.228 120.500 -0.014 0.000 2.604 189 R HA 0.377 4.718 4.340 0.002 0.000 0.287 189 R C -2.302 174.012 176.300 0.023 0.000 0.970 189 R CA -2.212 53.869 56.100 -0.031 0.000 0.946 189 R CB 0.470 30.691 30.300 -0.133 0.000 1.127 189 R HN 0.401 nan 8.270 nan 0.000 0.473 190 P HA -0.095 nan 4.420 nan 0.000 0.219 190 P C -0.404 176.904 177.300 0.014 0.000 1.150 190 P CA 1.310 64.420 63.100 0.016 0.000 0.814 190 P CB 0.338 32.057 31.700 0.031 0.000 0.787 191 D N -3.158 117.256 120.400 0.024 0.000 2.768 191 D HA 0.036 4.677 4.640 0.002 0.000 0.327 191 D C -0.358 175.962 176.300 0.034 0.000 1.302 191 D CA -0.614 53.401 54.000 0.024 0.000 0.897 191 D CB -0.502 40.312 40.800 0.023 0.000 1.420 191 D HN -0.216 nan 8.370 nan 0.000 0.494 192 D N -1.074 119.346 120.400 0.034 0.000 2.378 192 D HA -0.047 4.594 4.640 0.002 0.000 0.227 192 D C 1.193 177.520 176.300 0.046 0.000 1.012 192 D CA 0.843 54.869 54.000 0.043 0.000 0.905 192 D CB -0.423 40.401 40.800 0.039 0.000 0.895 192 D HN 0.273 nan 8.370 nan 0.000 0.532 193 S N -0.612 115.113 115.700 0.040 0.000 2.527 193 S HA 0.002 4.473 4.470 0.002 0.000 0.222 193 S C 0.820 175.450 174.600 0.050 0.000 0.985 193 S CA -0.544 57.680 58.200 0.040 0.000 0.921 193 S CB -0.411 62.808 63.200 0.032 0.000 0.772 193 S HN 0.213 nan 8.310 nan 0.000 0.529 194 L N 3.338 124.597 121.223 0.059 0.000 2.385 194 L HA 0.356 4.697 4.340 0.002 0.000 0.285 194 L C 0.207 177.129 176.870 0.086 0.000 1.125 194 L CA -0.216 54.669 54.840 0.075 0.000 0.890 194 L CB 0.053 42.164 42.059 0.087 0.000 1.251 194 L HN 0.264 nan 8.230 nan 0.000 0.445 195 E N 6.500 126.747 120.200 0.078 0.000 2.493 195 E HA 0.083 4.433 4.350 0.002 0.000 0.255 195 E C -2.146 174.516 176.600 0.104 0.000 0.999 195 E CA -1.351 55.096 56.400 0.078 0.000 0.934 195 E CB 0.574 30.305 29.700 0.051 0.000 0.940 195 E HN 0.422 nan 8.360 nan 0.000 0.473 196 P HA -0.029 nan 4.420 nan 0.000 0.272 196 P C -0.054 177.335 177.300 0.148 0.000 1.230 196 P CA -0.180 63.010 63.100 0.150 0.000 0.788 196 P CB 0.385 32.163 31.700 0.129 0.000 0.949 197 F N 1.523 121.496 119.950 0.040 0.000 2.091 197 F HA -0.234 4.293 4.527 0.000 0.000 0.299 197 F C 1.991 177.769 175.800 -0.038 0.000 1.103 197 F CA 1.561 59.534 58.000 -0.046 0.000 1.228 197 F CB -0.677 38.196 39.000 -0.211 0.000 0.984 197 F HN 0.202 nan 8.300 nan 0.000 0.477 198 F N 1.315 121.245 119.950 -0.034 0.000 2.216 198 F HA -0.141 4.388 4.527 0.003 0.000 0.300 198 F C 1.933 177.647 175.800 -0.143 0.000 1.085 198 F CA 2.063 59.990 58.000 -0.122 0.000 1.326 198 F CB -0.654 38.338 39.000 -0.012 0.000 1.027 198 F HN 0.023 nan 8.300 nan 0.000 0.497 199 D N -1.008 119.417 120.400 0.041 0.000 2.117 199 D HA -0.166 4.475 4.640 0.002 0.000 0.197 199 D C 2.361 178.576 176.300 -0.140 0.000 0.987 199 D CA 1.609 55.611 54.000 0.003 0.000 0.829 199 D CB -0.153 40.692 40.800 0.074 0.000 0.961 199 D HN 0.148 nan 8.370 nan 0.000 0.460 200 S N 0.201 115.771 115.700 -0.216 0.000 2.368 200 S HA -0.117 4.354 4.470 0.002 0.000 0.225 200 S C 1.761 176.133 174.600 -0.381 0.000 1.030 200 S CA 0.353 58.397 58.200 -0.260 0.000 0.999 200 S CB -0.240 62.800 63.200 -0.267 0.000 0.844 200 S HN 0.182 nan 8.310 nan 0.000 0.459 201 L N 1.944 122.790 121.223 -0.628 0.000 2.017 201 L HA -0.044 4.297 4.340 0.002 0.000 0.208 201 L C 2.177 178.778 176.870 -0.449 0.000 1.073 201 L CA 1.675 56.124 54.840 -0.652 0.000 0.745 201 L CB -0.754 40.755 42.059 -0.917 0.000 0.894 201 L HN 0.131 nan 8.230 nan 0.000 0.432 202 V N -0.311 119.334 119.914 -0.450 0.000 2.358 202 V HA -0.276 3.845 4.120 0.002 0.000 0.246 202 V C 2.599 178.611 176.094 -0.137 0.000 1.047 202 V CA 1.982 64.125 62.300 -0.261 0.000 1.035 202 V CB -0.662 31.060 31.823 -0.168 0.000 0.658 202 V HN 0.454 nan 8.190 nan 0.000 0.452 203 K N -0.301 120.022 120.400 -0.127 0.000 2.097 203 K HA -0.205 4.116 4.320 0.002 0.000 0.206 203 K C 2.145 178.699 176.600 -0.077 0.000 1.049 203 K CA 1.624 57.867 56.287 -0.073 0.000 0.933 203 K CB -0.139 32.322 32.500 -0.064 0.000 0.717 203 K HN 0.547 nan 8.250 nan 0.000 0.442 204 Q N -0.167 119.558 119.800 -0.126 0.000 2.402 204 Q HA 0.000 4.341 4.340 0.002 0.000 0.206 204 Q C 0.652 176.567 176.000 -0.141 0.000 0.919 204 Q CA 0.631 56.362 55.803 -0.121 0.000 0.923 204 Q CB 0.876 29.532 28.738 -0.138 0.000 1.048 204 Q HN 0.325 nan 8.270 nan 0.000 0.515 205 T N -4.018 110.446 114.554 -0.149 0.000 2.807 205 T HA 0.268 4.619 4.350 0.002 0.000 0.277 205 T C 0.138 174.805 174.700 -0.055 0.000 1.006 205 T CA -0.745 61.255 62.100 -0.168 0.000 1.006 205 T CB 0.914 69.688 68.868 -0.157 0.000 1.274 205 T HN 0.105 nan 8.240 nan 0.000 0.569 206 H N -1.014 118.024 119.070 -0.054 0.000 2.524 206 H HA 0.394 4.951 4.556 0.003 0.000 0.280 206 H C 0.146 175.457 175.328 -0.029 0.000 1.018 206 H CA -0.588 55.440 56.048 -0.034 0.000 1.165 206 H CB 0.241 29.992 29.762 -0.018 0.000 1.411 206 H HN 0.185 nan 8.280 nan 0.000 0.569 207 V N 3.335 123.280 119.914 0.051 0.000 2.529 207 V HA 0.017 4.138 4.120 0.002 0.000 0.292 207 V C -1.758 174.361 176.094 0.041 0.000 1.028 207 V CA -1.485 60.830 62.300 0.025 0.000 1.074 207 V CB 0.655 32.448 31.823 -0.050 0.000 0.958 207 V HN 0.188 nan 8.190 nan 0.000 0.481 208 P HA 0.026 nan 4.420 nan 0.000 0.267 208 P C -0.137 177.268 177.300 0.175 0.000 1.200 208 P CA -0.148 63.014 63.100 0.104 0.000 0.772 208 P CB 0.276 32.036 31.700 0.100 0.000 0.855 209 N N 2.934 121.748 118.700 0.191 0.000 3.050 209 N HA 0.239 4.980 4.740 0.002 0.000 0.289 209 N C -0.989 174.727 175.510 0.343 0.000 1.209 209 N CA 0.195 53.440 53.050 0.325 0.000 1.154 209 N CB -1.141 37.494 38.487 0.246 0.000 1.444 209 N HN 0.354 nan 8.380 nan 0.000 0.529 210 L N 1.871 123.346 121.223 0.421 0.000 2.643 210 L HA 0.544 4.885 4.340 0.002 0.000 0.256 210 L C -1.822 175.218 176.870 0.284 0.000 0.931 210 L CA -0.888 54.063 54.840 0.186 0.000 0.895 210 L CB 0.902 43.014 42.059 0.088 0.000 1.430 210 L HN 0.156 nan 8.230 nan 0.000 0.419 211 F N 1.330 121.257 119.950 -0.038 0.000 2.643 211 F HA 0.939 5.467 4.527 0.002 0.000 0.314 211 F C -0.903 174.866 175.800 -0.051 0.000 1.096 211 F CA -0.451 57.529 58.000 -0.033 0.000 0.953 211 F CB 1.710 40.621 39.000 -0.148 0.000 1.345 211 F HN 0.482 nan 8.300 nan 0.000 0.468 212 S N 1.263 117.028 115.700 0.109 0.000 2.570 212 S HA 0.855 5.326 4.470 0.002 0.000 0.286 212 S C -1.566 173.082 174.600 0.080 0.000 1.099 212 S CA -0.863 57.273 58.200 -0.106 0.000 0.913 212 S CB 1.923 64.890 63.200 -0.389 0.000 1.085 212 S HN 0.853 nan 8.310 nan 0.000 0.480 213 L N 1.647 122.866 121.223 -0.007 0.000 2.381 213 L HA 0.552 4.893 4.340 0.002 0.000 0.274 213 L C -0.448 176.466 176.870 0.072 0.000 0.988 213 L CA -0.400 54.479 54.840 0.064 0.000 0.824 213 L CB 2.058 44.164 42.059 0.080 0.000 1.263 213 L HN 0.778 nan 8.230 nan 0.000 0.410 214 Q N 5.007 124.892 119.800 0.142 0.000 2.425 214 Q HA 0.471 4.812 4.340 0.002 0.000 0.254 214 Q C -1.593 174.381 176.000 -0.042 0.000 1.032 214 Q CA -0.556 55.334 55.803 0.145 0.000 0.798 214 Q CB 1.121 29.978 28.738 0.199 0.000 1.210 214 Q HN 0.618 nan 8.270 nan 0.000 0.491 215 L N 3.598 124.732 121.223 -0.148 0.000 2.264 215 L HA 0.486 4.827 4.340 0.002 0.000 0.289 215 L C -0.221 176.572 176.870 -0.128 0.000 1.044 215 L CA -0.714 53.881 54.840 -0.408 0.000 0.807 215 L CB 0.991 42.634 42.059 -0.694 0.000 1.192 215 L HN 0.664 nan 8.230 nan 0.000 0.425 233 G N -1.696 107.154 108.800 0.084 0.000 2.323 233 G HA2 0.622 4.583 3.960 0.002 0.000 0.291 233 G HA3 0.622 4.583 3.960 0.002 0.000 0.291 233 G C -1.353 173.555 174.900 0.014 0.000 1.278 233 G CA 0.493 45.611 45.100 0.030 0.000 0.860 233 G HN 1.492 nan 8.290 nan 0.000 0.504 234 S N -0.230 115.480 115.700 0.016 0.000 2.571 234 S HA 0.642 5.113 4.470 0.002 0.000 0.284 234 S C -0.507 174.131 174.600 0.064 0.000 1.128 234 S CA -0.486 57.740 58.200 0.043 0.000 0.970 234 S CB 1.658 64.895 63.200 0.062 0.000 1.039 234 S HN 0.799 nan 8.310 nan 0.000 0.485 235 M N 4.947 124.583 119.600 0.060 0.000 2.101 235 M HA 0.507 4.988 4.480 0.002 0.000 0.340 235 M C -1.723 174.650 176.300 0.121 0.000 1.057 235 M CA -0.626 54.723 55.300 0.082 0.000 0.984 235 M CB 0.218 32.830 32.600 0.019 0.000 1.560 235 M HN 0.448 nan 8.290 nan 0.000 0.435 236 I N 6.995 127.670 120.570 0.175 0.000 2.330 236 I HA 0.366 4.537 4.170 0.002 0.000 0.289 236 I C -0.259 175.992 176.117 0.224 0.000 1.001 236 I CA -0.499 60.910 61.300 0.182 0.000 1.193 236 I CB 0.830 38.950 38.000 0.201 0.000 1.345 236 I HN 0.755 nan 8.210 nan 0.000 0.461 237 I N 4.962 125.661 120.570 0.216 0.000 2.359 237 I HA 0.462 4.633 4.170 0.002 0.000 0.294 237 I C 1.108 177.367 176.117 0.237 0.000 0.987 237 I CA 0.006 61.483 61.300 0.295 0.000 1.225 237 I CB 1.614 39.779 38.000 0.275 0.000 1.366 237 I HN 0.869 nan 8.210 nan 0.000 0.466 238 G N 4.000 112.968 108.800 0.280 0.000 2.176 238 G HA2 -0.089 3.872 3.960 0.002 0.000 0.232 238 G HA3 -0.089 3.872 3.960 0.002 0.000 0.232 238 G C 0.223 175.213 174.900 0.148 0.000 0.986 238 G CA -0.237 44.981 45.100 0.197 0.000 0.643 238 G HN 1.203 nan 8.290 nan 0.000 0.522 239 G N -1.208 107.679 108.800 0.144 0.000 2.441 239 G HA2 0.577 4.538 3.960 0.002 0.000 0.294 239 G HA3 0.577 4.538 3.960 0.002 0.000 0.294 239 G C -1.375 173.589 174.900 0.107 0.000 1.393 239 G CA -0.436 44.729 45.100 0.108 0.000 0.796 239 G HN 0.748 nan 8.290 nan 0.000 0.494 240 I N 0.917 121.535 120.570 0.079 0.000 2.377 240 I HA 0.326 4.497 4.170 0.002 0.000 0.293 240 I C -0.994 175.137 176.117 0.024 0.000 0.987 240 I CA -0.636 60.720 61.300 0.094 0.000 1.185 240 I CB 2.012 40.014 38.000 0.003 0.000 1.341 240 I HN 0.305 nan 8.210 nan 0.000 0.455 241 D N 5.284 125.741 120.400 0.096 0.000 2.427 241 D HA 0.170 4.811 4.640 0.002 0.000 0.226 241 D C 0.944 177.152 176.300 -0.153 0.000 1.076 241 D CA -0.223 53.758 54.000 -0.032 0.000 0.849 241 D CB 0.741 41.536 40.800 -0.008 0.000 1.052 241 D HN 0.471 nan 8.370 nan 0.000 0.515 242 H N 1.608 120.660 119.070 -0.030 0.000 2.521 242 H HA -0.085 4.472 4.556 0.001 0.000 0.286 242 H C 1.819 176.911 175.328 -0.393 0.000 1.034 242 H CA 1.058 56.946 56.048 -0.267 0.000 1.278 242 H CB 0.304 29.935 29.762 -0.217 0.000 1.386 242 H HN 0.405 nan 8.280 nan 0.000 0.567 243 S N 0.551 116.171 115.700 -0.133 0.000 2.507 243 S HA -0.020 4.451 4.470 0.002 0.000 0.235 243 S C 1.889 176.374 174.600 -0.192 0.000 0.988 243 S CA 0.359 58.473 58.200 -0.142 0.000 0.944 243 S CB -0.421 62.731 63.200 -0.079 0.000 0.762 243 S HN 0.308 nan 8.310 nan 0.000 0.526 244 L N 0.046 121.095 121.223 -0.289 0.000 2.567 244 L HA 0.342 4.682 4.340 0.002 0.000 0.225 244 L C 0.419 177.140 176.870 -0.248 0.000 1.119 244 L CA -0.189 54.447 54.840 -0.341 0.000 0.871 244 L CB -0.176 41.499 42.059 -0.640 0.000 1.036 244 L HN 0.583 nan 8.230 nan 0.000 0.459 245 Y N -2.181 117.928 120.300 -0.318 0.000 2.644 245 Y HA 0.678 5.229 4.550 0.001 0.000 0.338 245 Y C -0.360 175.506 175.900 -0.057 0.000 1.119 245 Y CA -1.448 56.566 58.100 -0.143 0.000 1.060 245 Y CB 0.982 39.403 38.460 -0.066 0.000 1.294 245 Y HN -0.102 nan 8.280 nan 0.000 0.472 246 T N -1.071 113.540 114.554 0.095 0.000 2.930 246 T HA 0.787 5.138 4.350 0.002 0.000 0.290 246 T C 0.398 175.202 174.700 0.174 0.000 1.052 246 T CA -0.246 61.860 62.100 0.010 0.000 1.017 246 T CB 1.082 69.945 68.868 -0.009 0.000 1.137 246 T HN 2.304 nan 8.240 nan 0.000 0.511 247 G N 1.431 110.292 108.800 0.102 0.000 2.562 247 G HA2 -0.091 3.869 3.960 0.002 0.000 0.250 247 G HA3 -0.091 3.869 3.960 0.002 0.000 0.250 247 G C -0.165 174.864 174.900 0.214 0.000 1.269 247 G CA -0.221 44.962 45.100 0.139 0.000 0.919 247 G HN 1.278 nan 8.290 nan 0.000 0.574 248 S N -0.477 115.320 115.700 0.161 0.000 2.578 248 S HA 0.637 5.108 4.470 0.002 0.000 0.283 248 S C 0.406 174.980 174.600 -0.043 0.000 1.195 248 S CA -0.532 57.689 58.200 0.035 0.000 1.050 248 S CB 1.445 64.566 63.200 -0.133 0.000 1.012 248 S HN 0.629 nan 8.310 nan 0.000 0.511 249 L N 2.321 123.405 121.223 -0.231 0.000 2.290 249 L HA 0.368 4.709 4.340 0.002 0.000 0.284 249 L C -1.109 175.361 176.870 -0.666 0.000 1.078 249 L CA -0.259 54.301 54.840 -0.467 0.000 0.815 249 L CB 0.538 42.252 42.059 -0.575 0.000 1.162 249 L HN 0.661 nan 8.230 nan 0.000 0.435 250 W N 2.960 123.832 121.300 -0.713 0.000 2.573 250 W HA 0.449 5.110 4.660 0.002 0.000 0.326 250 W C -0.722 175.176 176.519 -1.035 0.000 1.049 250 W CA -0.227 56.554 57.345 -0.939 0.000 1.220 250 W CB 1.145 29.720 29.460 -1.474 0.000 1.373 250 W HN 0.222 nan 8.180 nan 0.000 0.507 251 Y N 1.495 121.627 120.300 -0.280 0.000 2.377 251 Y HA 0.528 5.078 4.550 0.001 0.000 0.339 251 Y C 0.520 176.583 175.900 0.272 0.000 1.011 251 Y CA -0.790 57.293 58.100 -0.027 0.000 1.093 251 Y CB 2.230 40.659 38.460 -0.051 0.000 1.201 251 Y HN 0.152 nan 8.280 nan 0.000 0.455 252 T N 4.644 119.515 114.554 0.528 0.000 2.856 252 T HA 0.508 4.858 4.350 0.002 0.000 0.283 252 T C -2.864 172.013 174.700 0.295 0.000 1.008 252 T CA -2.642 59.735 62.100 0.462 0.000 0.997 252 T CB 1.122 70.247 68.868 0.428 0.000 0.992 252 T HN 0.233 nan 8.240 nan 0.000 0.454 253 P HA 0.278 nan 4.420 nan 0.000 0.271 253 P C -0.507 176.904 177.300 0.184 0.000 1.218 253 P CA -0.189 63.015 63.100 0.173 0.000 0.780 253 P CB 0.266 32.051 31.700 0.141 0.000 0.901 254 I N 3.411 124.090 120.570 0.183 0.000 2.421 254 I HA 0.118 4.289 4.170 0.002 0.000 0.291 254 I C 1.973 178.194 176.117 0.174 0.000 1.089 254 I CA 0.104 61.536 61.300 0.220 0.000 1.354 254 I CB 0.394 38.554 38.000 0.266 0.000 1.413 254 I HN 0.426 nan 8.210 nan 0.000 0.513 255 R N 5.609 126.226 120.500 0.195 0.000 2.092 255 R HA 0.078 4.419 4.340 0.002 0.000 0.231 255 R C 0.726 177.106 176.300 0.132 0.000 1.119 255 R CA 1.133 57.331 56.100 0.162 0.000 0.970 255 R CB 0.345 30.759 30.300 0.190 0.000 0.864 255 R HN 0.552 nan 8.270 nan 0.000 0.440 256 R N 0.214 120.827 120.500 0.187 0.000 2.594 256 R HA 0.101 4.441 4.340 0.002 0.000 0.265 256 R C -1.627 174.777 176.300 0.173 0.000 1.070 256 R CA -0.463 55.700 56.100 0.105 0.000 0.909 256 R CB 1.790 32.095 30.300 0.008 0.000 1.243 256 R HN 0.121 nan 8.270 nan 0.000 0.455 257 E N 4.300 124.434 120.200 -0.110 0.000 1.856 257 E HA 0.096 4.447 4.350 0.002 0.000 0.263 257 E C 0.011 176.531 176.600 -0.134 0.000 1.137 257 E CA -0.027 56.041 56.400 -0.552 0.000 1.007 257 E CB 0.298 29.337 29.700 -1.103 0.000 1.117 257 E HN 0.450 nan 8.360 nan 0.000 0.438 258 W N 1.645 122.874 121.300 -0.118 0.000 4.559 258 W HA 0.190 4.850 4.660 0.001 0.000 0.172 258 W C -0.166 176.323 176.519 -0.051 0.000 3.305 258 W CA -0.304 57.016 57.345 -0.043 0.000 1.529 258 W CB -0.696 28.721 29.460 -0.072 0.000 1.951 258 W HN 0.053 nan 8.180 nan 0.000 0.514 259 Y N 0.897 120.934 120.300 -0.439 0.000 2.258 259 Y HA 0.186 4.737 4.550 0.002 0.000 0.345 259 Y C 0.085 175.895 175.900 -0.150 0.000 1.303 259 Y CA -0.052 57.813 58.100 -0.393 0.000 1.537 259 Y CB -0.097 37.977 38.460 -0.643 0.000 1.383 259 Y HN -0.140 nan 8.280 nan 0.000 0.606 260 Y N 0.933 121.420 120.300 0.311 0.000 2.568 260 Y HA 0.083 4.634 4.550 0.001 0.000 0.338 260 Y C 0.495 176.538 175.900 0.239 0.000 1.245 260 Y CA -0.216 58.086 58.100 0.338 0.000 1.667 260 Y CB -0.361 38.326 38.460 0.378 0.000 1.568 260 Y HN 0.419 nan 8.280 nan 0.000 0.471 261 E N 2.998 123.394 120.200 0.326 0.000 2.259 261 E HA 0.451 4.802 4.350 0.002 0.000 0.281 261 E C -0.737 176.018 176.600 0.259 0.000 1.027 261 E CA -0.520 56.041 56.400 0.268 0.000 0.838 261 E CB 0.883 30.828 29.700 0.408 0.000 1.066 261 E HN 0.435 nan 8.360 nan 0.000 0.401 262 V N 1.506 121.538 119.914 0.198 0.000 3.156 262 V HA 0.643 4.764 4.120 0.002 0.000 0.311 262 V C -0.470 175.703 176.094 0.131 0.000 1.208 262 V CA -1.004 61.397 62.300 0.169 0.000 1.063 262 V CB 1.660 33.577 31.823 0.156 0.000 1.098 262 V HN 0.605 nan 8.190 nan 0.000 0.452 263 I N 1.405 122.036 120.570 0.102 0.000 2.418 263 I HA 0.491 4.662 4.170 0.002 0.000 0.287 263 I C -0.841 175.295 176.117 0.030 0.000 1.008 263 I CA -0.434 60.918 61.300 0.088 0.000 1.104 263 I CB 1.904 39.965 38.000 0.102 0.000 1.264 263 I HN 0.498 nan 8.210 nan 0.000 0.438 264 I N 6.613 127.207 120.570 0.040 0.000 2.342 264 I HA 0.121 4.292 4.170 0.002 0.000 0.291 264 I C 1.157 177.316 176.117 0.070 0.000 1.010 264 I CA -0.277 61.013 61.300 -0.018 0.000 1.308 264 I CB 1.653 39.622 38.000 -0.051 0.000 1.400 264 I HN 0.497 nan 8.210 nan 0.000 0.488 265 V N 2.787 122.708 119.914 0.011 0.000 3.565 265 V HA 0.372 4.493 4.120 0.002 0.000 0.260 265 V C 0.651 176.780 176.094 0.058 0.000 1.231 265 V CA 0.198 62.538 62.300 0.067 0.000 1.100 265 V CB -0.105 31.725 31.823 0.013 0.000 0.807 265 V HN 0.852 nan 8.190 nan 0.000 0.454 266 R N -0.510 119.920 120.500 -0.117 0.000 2.634 266 R HA 0.679 5.020 4.340 0.002 0.000 0.263 266 R C -2.401 173.669 176.300 -0.382 0.000 1.060 266 R CA -0.399 55.550 56.100 -0.252 0.000 0.898 266 R CB 2.688 32.677 30.300 -0.519 0.000 1.253 266 R HN 0.070 nan 8.270 nan 0.000 0.461 267 V N 2.812 122.437 119.914 -0.481 0.000 2.638 267 V HA 0.469 4.590 4.120 0.002 0.000 0.306 267 V C -0.796 175.222 176.094 -0.127 0.000 1.052 267 V CA -0.718 61.376 62.300 -0.343 0.000 0.885 267 V CB 1.941 33.432 31.823 -0.552 0.000 0.999 267 V HN 0.778 nan 8.190 nan 0.000 0.424 268 E N 4.490 124.670 120.200 -0.033 0.000 2.266 268 E HA 0.618 4.969 4.350 0.002 0.000 0.268 268 E C -1.495 175.103 176.600 -0.003 0.000 0.879 268 E CA -0.866 55.533 56.400 -0.002 0.000 0.762 268 E CB 2.727 32.461 29.700 0.055 0.000 1.199 268 E HN 0.364 nan 8.360 nan 0.000 0.422 269 I N 2.795 123.369 120.570 0.006 0.000 2.418 269 I HA 0.190 4.361 4.170 0.002 0.000 0.287 269 I C 0.324 176.466 176.117 0.042 0.000 1.008 269 I CA -0.634 60.681 61.300 0.026 0.000 1.104 269 I CB 0.686 38.698 38.000 0.019 0.000 1.264 269 I HN 0.706 nan 8.210 nan 0.000 0.438 270 N N 4.591 123.331 118.700 0.066 0.000 2.741 270 N HA -0.208 4.533 4.740 0.002 0.000 0.251 270 N C 1.013 176.551 175.510 0.046 0.000 1.112 270 N CA 1.525 54.615 53.050 0.066 0.000 0.750 270 N CB -0.614 37.909 38.487 0.060 0.000 1.119 270 N HN 1.161 nan 8.380 nan 0.000 0.561 271 G N -2.381 106.444 108.800 0.041 0.000 2.199 271 G HA2 -0.313 3.648 3.960 0.002 0.000 0.254 271 G HA3 -0.313 3.648 3.960 0.002 0.000 0.254 271 G C -0.383 174.528 174.900 0.018 0.000 0.982 271 G CA 0.481 45.602 45.100 0.035 0.000 0.632 271 G HN 0.451 nan 8.290 nan 0.000 0.529 272 Q N 1.156 120.964 119.800 0.013 0.000 2.274 272 Q HA 0.403 4.744 4.340 0.002 0.000 0.256 272 Q C -0.310 175.685 176.000 -0.009 0.000 0.927 272 Q CA -0.556 55.247 55.803 0.000 0.000 0.939 272 Q CB 1.565 30.304 28.738 0.002 0.000 1.201 272 Q HN 0.410 nan 8.270 nan 0.000 0.426 273 D N 2.173 122.559 120.400 -0.024 0.000 2.455 273 D HA -0.043 4.598 4.640 0.002 0.000 0.241 273 D C 0.847 177.149 176.300 0.003 0.000 1.138 273 D CA 0.186 54.168 54.000 -0.030 0.000 0.877 273 D CB 0.860 41.631 40.800 -0.047 0.000 1.187 273 D HN 0.498 nan 8.370 nan 0.000 0.451 274 L N 3.017 124.261 121.223 0.036 0.000 2.376 274 L HA -0.038 4.303 4.340 0.002 0.000 0.219 274 L C 1.337 178.248 176.870 0.068 0.000 1.133 274 L CA 0.300 55.181 54.840 0.068 0.000 0.816 274 L CB -0.450 41.692 42.059 0.138 0.000 0.933 274 L HN 0.697 nan 8.230 nan 0.000 0.449 275 K N 1.167 121.607 120.400 0.066 0.000 3.393 275 K HA -0.188 4.133 4.320 0.002 0.000 0.272 275 K C -0.570 176.032 176.600 0.003 0.000 1.004 275 K CA 0.402 56.704 56.287 0.025 0.000 0.764 275 K CB -0.714 31.787 32.500 0.001 0.000 1.373 275 K HN 0.255 nan 8.250 nan 0.000 0.458 276 M N 0.770 120.364 119.600 -0.009 0.000 2.662 276 M HA 0.233 4.714 4.480 0.002 0.000 0.310 276 M C -0.017 176.164 176.300 -0.199 0.000 1.204 276 M CA -1.018 54.199 55.300 -0.138 0.000 0.891 276 M CB 1.313 33.754 32.600 -0.266 0.000 1.732 276 M HN 0.130 nan 8.290 nan 0.000 0.467 277 D N 1.298 121.590 120.400 -0.181 0.000 2.533 277 D HA -0.031 4.610 4.640 0.002 0.000 0.236 277 D C 1.056 177.186 176.300 -0.284 0.000 1.137 277 D CA 0.062 53.965 54.000 -0.161 0.000 0.867 277 D CB 1.064 41.797 40.800 -0.112 0.000 1.170 277 D HN 0.887 nan 8.370 nan 0.000 0.474 278 c N 3.587 122.085 118.600 -0.170 0.000 2.437 278 c HA 0.046 4.616 4.570 0.002 0.000 0.283 278 c C 2.070 176.112 174.090 -0.080 0.000 1.424 278 c CA -0.182 56.067 56.329 -0.133 0.000 1.782 278 c CB -0.641 41.930 42.510 0.101 0.000 1.833 278 c HN 0.595 nan 8.230 nan 0.000 0.532 279 K N 0.972 121.347 120.400 -0.042 0.000 2.209 279 K HA -0.089 4.232 4.320 0.002 0.000 0.204 279 K C 2.110 178.768 176.600 0.097 0.000 1.048 279 K CA 1.348 57.685 56.287 0.084 0.000 0.940 279 K CB -0.141 32.420 32.500 0.102 0.000 0.729 279 K HN 0.542 nan 8.250 nan 0.000 0.451 280 E N 0.178 120.318 120.200 -0.100 0.000 2.160 280 E HA -0.190 4.161 4.350 0.002 0.000 0.195 280 E C 1.685 178.273 176.600 -0.020 0.000 0.991 280 E CA 1.310 57.653 56.400 -0.096 0.000 0.810 280 E CB -0.221 29.331 29.700 -0.247 0.000 0.742 280 E HN 0.555 nan 8.360 nan 0.000 0.466 281 Y N 0.579 120.931 120.300 0.086 0.000 2.509 281 Y HA -0.015 4.535 4.550 0.002 0.000 0.293 281 Y C 1.324 177.257 175.900 0.055 0.000 1.133 281 Y CA 0.308 58.441 58.100 0.056 0.000 1.283 281 Y CB 0.239 38.715 38.460 0.027 0.000 1.001 281 Y HN 0.018 nan 8.280 nan 0.000 0.555 282 N N -1.109 117.715 118.700 0.207 0.000 2.365 282 N HA -0.005 4.735 4.740 0.002 0.000 0.257 282 N C -1.190 174.379 175.510 0.100 0.000 1.287 282 N CA -0.089 53.054 53.050 0.155 0.000 0.882 282 N CB 0.342 38.943 38.487 0.190 0.000 1.250 282 N HN 0.191 nan 8.380 nan 0.000 0.507 283 Y N 2.015 122.243 120.300 -0.119 0.000 2.341 283 Y HA 0.189 4.740 4.550 0.002 0.000 0.340 283 Y C 1.237 176.968 175.900 -0.281 0.000 0.997 283 Y CA -0.655 57.165 58.100 -0.466 0.000 1.149 283 Y CB 1.053 39.200 38.460 -0.521 0.000 1.171 283 Y HN -0.125 nan 8.280 nan 0.000 0.494 284 D N 3.810 123.636 120.400 -0.957 0.000 2.183 284 D HA -0.060 4.581 4.640 0.002 0.000 0.203 284 D C -0.243 175.937 176.300 -0.200 0.000 0.969 284 D CA 1.290 54.844 54.000 -0.744 0.000 0.842 284 D CB 0.304 40.783 40.800 -0.536 0.000 0.957 284 D HN 0.728 nan 8.370 nan 0.000 0.484 285 K N -2.327 117.995 120.400 -0.130 0.000 2.571 285 K HA 0.566 4.887 4.320 0.002 0.000 0.289 285 K C -1.443 175.137 176.600 -0.035 0.000 1.028 285 K CA -0.945 55.358 56.287 0.027 0.000 0.895 285 K CB 1.173 33.722 32.500 0.081 0.000 1.534 285 K HN -0.238 nan 8.250 nan 0.000 0.421 286 S N 0.823 116.533 115.700 0.017 0.000 2.532 286 S HA 0.629 5.100 4.470 0.002 0.000 0.299 286 S C -0.604 173.991 174.600 -0.009 0.000 1.105 286 S CA -0.867 57.330 58.200 -0.006 0.000 1.018 286 S CB 0.585 63.811 63.200 0.044 0.000 1.021 286 S HN 0.573 nan 8.310 nan 0.000 0.483 287 I N -0.513 120.026 120.570 -0.053 0.000 2.934 287 I HA 0.801 4.972 4.170 0.002 0.000 0.306 287 I C -1.229 174.938 176.117 0.083 0.000 1.110 287 I CA -1.253 60.044 61.300 -0.004 0.000 1.019 287 I CB 1.865 39.758 38.000 -0.179 0.000 1.227 287 I HN 0.249 nan 8.210 nan 0.000 0.434 288 V N 2.901 122.936 119.914 0.202 0.000 2.350 288 V HA 0.405 4.526 4.120 0.002 0.000 0.276 288 V C -0.878 175.378 176.094 0.271 0.000 1.028 288 V CA 0.065 62.509 62.300 0.241 0.000 0.860 288 V CB 0.919 32.903 31.823 0.268 0.000 0.990 288 V HN 0.758 nan 8.190 nan 0.000 0.453 289 D N 2.980 123.490 120.400 0.183 0.000 2.330 289 D HA 0.184 4.825 4.640 0.002 0.000 0.249 289 D C 1.064 177.422 176.300 0.096 0.000 1.306 289 D CA -0.053 54.027 54.000 0.134 0.000 0.956 289 D CB 1.774 42.621 40.800 0.077 0.000 1.261 289 D HN 0.483 nan 8.370 nan 0.000 0.544 290 S N 1.084 116.828 115.700 0.074 0.000 2.507 290 S HA 0.000 4.471 4.470 0.002 0.000 0.235 290 S C 1.780 176.397 174.600 0.029 0.000 0.988 290 S CA 0.730 58.955 58.200 0.041 0.000 0.944 290 S CB 0.110 63.298 63.200 -0.019 0.000 0.762 290 S HN 0.375 nan 8.310 nan 0.000 0.526 291 G N 0.309 109.111 108.800 0.004 0.000 2.880 291 G HA2 0.257 4.218 3.960 0.002 0.000 0.209 291 G HA3 0.257 4.218 3.960 0.002 0.000 0.209 291 G C 0.238 175.124 174.900 -0.022 0.000 1.157 291 G CA 0.049 45.124 45.100 -0.042 0.000 0.779 291 G HN 0.483 nan 8.290 nan 0.000 0.539 292 T N 0.054 114.618 114.554 0.016 0.000 2.859 292 T HA 0.397 4.748 4.350 0.002 0.000 0.281 292 T C 1.285 176.011 174.700 0.044 0.000 1.005 292 T CA -0.338 61.775 62.100 0.021 0.000 1.025 292 T CB 1.993 70.870 68.868 0.015 0.000 0.977 292 T HN -0.048 nan 8.240 nan 0.000 0.458 293 T N 2.711 117.290 114.554 0.042 0.000 2.770 293 T HA 0.019 4.370 4.350 0.002 0.000 0.258 293 T C 1.051 175.779 174.700 0.046 0.000 1.039 293 T CA 0.747 62.880 62.100 0.056 0.000 1.143 293 T CB -0.089 68.807 68.868 0.047 0.000 0.866 293 T HN 0.391 nan 8.240 nan 0.000 0.428 294 N N 1.253 119.964 118.700 0.019 0.000 2.408 294 N HA 0.335 5.076 4.740 0.002 0.000 0.260 294 N C -0.713 174.798 175.510 0.001 0.000 1.242 294 N CA -0.689 52.359 53.050 -0.003 0.000 0.959 294 N CB 0.252 38.717 38.487 -0.037 0.000 1.201 294 N HN 0.088 nan 8.380 nan 0.000 0.511 295 L N 1.376 122.591 121.223 -0.013 0.000 2.369 295 L HA 0.236 4.577 4.340 0.002 0.000 0.279 295 L C -0.169 176.685 176.870 -0.026 0.000 1.108 295 L CA 0.200 55.033 54.840 -0.012 0.000 0.852 295 L CB -0.219 41.829 42.059 -0.018 0.000 1.169 295 L HN 0.343 nan 8.230 nan 0.000 0.452 296 R N 6.124 126.610 120.500 -0.023 0.000 2.393 296 R HA 0.690 5.031 4.340 0.002 0.000 0.310 296 R C -1.218 175.076 176.300 -0.010 0.000 0.968 296 R CA -0.764 55.313 56.100 -0.039 0.000 0.867 296 R CB 1.393 31.654 30.300 -0.065 0.000 1.124 296 R HN 0.607 nan 8.270 nan 0.000 0.450 297 L N 3.519 124.758 121.223 0.028 0.000 2.370 297 L HA 0.516 4.857 4.340 0.002 0.000 0.266 297 L C -2.348 174.569 176.870 0.078 0.000 1.002 297 L CA -2.789 52.105 54.840 0.089 0.000 0.818 297 L CB 2.321 44.498 42.059 0.198 0.000 1.325 297 L HN 0.277 nan 8.230 nan 0.000 0.418 298 P HA -0.027 nan 4.420 nan 0.000 0.266 298 P C 0.241 177.632 177.300 0.153 0.000 1.193 298 P CA -0.065 63.087 63.100 0.086 0.000 0.770 298 P CB 0.681 32.457 31.700 0.126 0.000 0.836 299 K N 3.704 124.183 120.400 0.133 0.000 2.052 299 K HA -0.286 4.035 4.320 0.002 0.000 0.215 299 K C 1.809 178.531 176.600 0.203 0.000 1.053 299 K CA 2.104 58.491 56.287 0.166 0.000 0.934 299 K CB -0.202 32.371 32.500 0.122 0.000 0.717 299 K HN 0.264 nan 8.250 nan 0.000 0.450 300 K N 0.133 120.622 120.400 0.148 0.000 2.057 300 K HA -0.117 4.204 4.320 0.002 0.000 0.207 300 K C 1.864 178.535 176.600 0.118 0.000 1.049 300 K CA 1.541 57.891 56.287 0.105 0.000 0.931 300 K CB 0.089 32.623 32.500 0.057 0.000 0.714 300 K HN 0.072 nan 8.250 nan 0.000 0.440 301 V N 0.988 120.997 119.914 0.159 0.000 2.379 301 V HA -0.190 3.931 4.120 0.002 0.000 0.245 301 V C 2.028 178.227 176.094 0.175 0.000 1.044 301 V CA 1.651 64.064 62.300 0.188 0.000 1.036 301 V CB -0.650 31.331 31.823 0.263 0.000 0.664 301 V HN 0.329 nan 8.190 nan 0.000 0.453 302 F N 1.616 121.611 119.950 0.074 0.000 2.095 302 F HA -0.197 4.331 4.527 0.002 0.000 0.298 302 F C 2.402 178.244 175.800 0.070 0.000 1.104 302 F CA 2.164 60.207 58.000 0.072 0.000 1.232 302 F CB -0.266 38.775 39.000 0.069 0.000 0.987 302 F HN 0.207 nan 8.300 nan 0.000 0.475 303 E N 0.244 120.467 120.200 0.039 0.000 2.110 303 E HA -0.183 4.167 4.350 0.002 0.000 0.193 303 E C 2.380 178.894 176.600 -0.143 0.000 0.988 303 E CA 0.965 57.311 56.400 -0.090 0.000 0.804 303 E CB -0.452 29.285 29.700 0.061 0.000 0.745 303 E HN 0.525 nan 8.360 nan 0.000 0.458 304 A N 1.629 124.412 122.820 -0.061 0.000 1.898 304 A HA -0.081 4.240 4.320 0.002 0.000 0.216 304 A C 2.411 179.939 177.584 -0.093 0.000 1.181 304 A CA 1.594 53.598 52.037 -0.055 0.000 0.620 304 A CB -0.570 18.435 19.000 0.009 0.000 0.819 304 A HN 0.284 nan 8.150 nan 0.000 0.442 305 A N -0.537 122.221 122.820 -0.103 0.000 1.877 305 A HA -0.018 4.302 4.320 0.002 0.000 0.216 305 A C 2.230 179.711 177.584 -0.172 0.000 1.186 305 A CA 1.828 53.802 52.037 -0.106 0.000 0.620 305 A CB -0.971 17.983 19.000 -0.077 0.000 0.822 305 A HN 0.390 nan 8.150 nan 0.000 0.443 306 V N 0.475 120.191 119.914 -0.330 0.000 2.343 306 V HA -0.276 3.845 4.120 0.002 0.000 0.247 306 V C 2.559 178.378 176.094 -0.459 0.000 1.051 306 V CA 2.368 64.406 62.300 -0.437 0.000 1.036 306 V CB -0.664 30.794 31.823 -0.607 0.000 0.654 306 V HN 0.724 nan 8.190 nan 0.000 0.451 307 K N -0.138 120.067 120.400 -0.325 0.000 2.063 307 K HA -0.226 4.095 4.320 0.002 0.000 0.208 307 K C 2.441 178.919 176.600 -0.203 0.000 1.048 307 K CA 1.981 58.114 56.287 -0.257 0.000 0.928 307 K CB -0.282 32.120 32.500 -0.163 0.000 0.713 307 K HN 0.408 nan 8.250 nan 0.000 0.442 308 S N 0.303 115.916 115.700 -0.146 0.000 2.387 308 S HA -0.019 4.452 4.470 0.002 0.000 0.226 308 S C 1.897 176.465 174.600 -0.054 0.000 1.026 308 S CA 0.822 58.973 58.200 -0.081 0.000 0.972 308 S CB -0.172 63.001 63.200 -0.045 0.000 0.814 308 S HN 0.355 nan 8.310 nan 0.000 0.477 309 I N 1.099 121.634 120.570 -0.058 0.000 2.252 309 I HA -0.139 4.032 4.170 0.002 0.000 0.245 309 I C 2.536 178.678 176.117 0.040 0.000 1.102 309 I CA 1.052 62.400 61.300 0.081 0.000 1.385 309 I CB -0.272 37.867 38.000 0.232 0.000 1.064 309 I HN 0.223 nan 8.210 nan 0.000 0.414 310 K N 1.037 121.267 120.400 -0.283 0.000 2.032 310 K HA -0.204 4.116 4.320 0.002 0.000 0.209 310 K C 2.300 178.850 176.600 -0.084 0.000 1.048 310 K CA 1.714 57.838 56.287 -0.271 0.000 0.927 310 K CB -0.320 31.861 32.500 -0.531 0.000 0.712 310 K HN 0.331 nan 8.250 nan 0.000 0.441 311 A N 1.339 124.100 122.820 -0.099 0.000 1.883 311 A HA -0.153 4.168 4.320 0.002 0.000 0.217 311 A C 2.348 179.916 177.584 -0.027 0.000 1.186 311 A CA 1.995 53.996 52.037 -0.060 0.000 0.624 311 A CB -0.734 18.231 19.000 -0.059 0.000 0.822 311 A HN 0.369 nan 8.150 nan 0.000 0.444 312 A N -0.055 122.766 122.820 0.001 0.000 1.969 312 A HA 0.002 4.323 4.320 0.002 0.000 0.218 312 A C 2.161 179.737 177.584 -0.014 0.000 1.169 312 A CA 1.961 54.008 52.037 0.016 0.000 0.635 312 A CB -0.629 18.412 19.000 0.068 0.000 0.810 312 A HN 1.051 nan 8.150 nan 0.000 0.445 313 S N -0.199 115.495 115.700 -0.010 0.000 2.582 313 S HA 0.096 4.566 4.470 0.002 0.000 0.234 313 S C 1.333 175.887 174.600 -0.077 0.000 0.961 313 S CA 0.582 58.714 58.200 -0.113 0.000 0.953 313 S CB -0.390 62.698 63.200 -0.186 0.000 0.800 313 S HN 0.736 nan 8.310 nan 0.000 0.471 314 S N 0.799 116.465 115.700 -0.057 0.000 2.500 314 S HA -0.132 4.339 4.470 0.002 0.000 0.239 314 S C 1.684 176.222 174.600 -0.103 0.000 0.989 314 S CA 1.341 59.501 58.200 -0.068 0.000 0.951 314 S CB -1.150 62.016 63.200 -0.057 0.000 0.759 314 S HN 0.537 nan 8.310 nan 0.000 0.523 315 T N 1.307 115.797 114.554 -0.108 0.000 2.929 315 T HA 0.002 4.353 4.350 0.002 0.000 0.271 315 T C 0.300 174.916 174.700 -0.140 0.000 1.085 315 T CA 0.868 62.904 62.100 -0.105 0.000 1.125 315 T CB -0.290 68.523 68.868 -0.092 0.000 0.874 315 T HN 0.673 nan 8.240 nan 0.000 0.494 316 E N 0.839 120.908 120.200 -0.219 0.000 2.266 316 E HA 0.407 4.758 4.350 0.002 0.000 0.268 316 E C -1.007 175.184 176.600 -0.682 0.000 0.879 316 E CA -0.986 55.180 56.400 -0.390 0.000 0.762 316 E CB 1.491 30.991 29.700 -0.334 0.000 1.199 316 E HN -0.033 nan 8.360 nan 0.000 0.422 317 K N 2.432 122.449 120.400 -0.639 0.000 2.274 317 K HA 0.479 4.800 4.320 0.002 0.000 0.262 317 K C -0.907 175.340 176.600 -0.589 0.000 0.961 317 K CA -0.389 55.605 56.287 -0.488 0.000 0.833 317 K CB 0.879 33.264 32.500 -0.191 0.000 1.102 317 K HN 0.382 nan 8.250 nan 0.000 0.436 318 F N 2.675 122.693 119.950 0.114 0.000 2.556 318 F HA 0.415 4.943 4.527 0.002 0.000 0.327 318 F C -1.519 174.345 175.800 0.106 0.000 1.059 318 F CA -2.207 55.774 58.000 -0.033 0.000 0.953 318 F CB 1.017 39.810 39.000 -0.345 0.000 1.227 318 F HN 0.333 nan 8.300 nan 0.000 0.478 319 P HA 0.047 nan 4.420 nan 0.000 0.269 319 P C -0.089 177.402 177.300 0.318 0.000 1.209 319 P CA -0.063 63.164 63.100 0.212 0.000 0.776 319 P CB 0.926 32.703 31.700 0.129 0.000 0.876 320 D N 2.408 122.993 120.400 0.308 0.000 2.190 320 D HA -0.142 4.499 4.640 0.002 0.000 0.200 320 D C 2.101 178.588 176.300 0.311 0.000 0.992 320 D CA 1.916 56.135 54.000 0.365 0.000 0.854 320 D CB -0.701 40.241 40.800 0.237 0.000 0.936 320 D HN 0.641 nan 8.370 nan 0.000 0.462 321 G N 0.191 109.122 108.800 0.218 0.000 2.448 321 G HA2 -0.273 3.688 3.960 0.002 0.000 0.219 321 G HA3 -0.273 3.688 3.960 0.002 0.000 0.219 321 G C 1.412 176.411 174.900 0.165 0.000 1.127 321 G CA 0.332 45.534 45.100 0.171 0.000 0.766 321 G HN 0.282 nan 8.290 nan 0.000 0.552 322 F N 0.309 120.248 119.950 -0.019 0.000 2.113 322 F HA 0.023 4.551 4.527 0.001 0.000 0.297 322 F C 2.200 177.909 175.800 -0.152 0.000 1.103 322 F CA 1.046 58.937 58.000 -0.181 0.000 1.248 322 F CB -0.331 38.403 39.000 -0.443 0.000 0.999 322 F HN 0.212 nan 8.300 nan 0.000 0.475 323 W N 0.560 121.798 121.300 -0.104 0.000 2.465 323 W HA -0.004 4.656 4.660 0.001 0.000 0.268 323 W C 1.764 178.370 176.519 0.146 0.000 1.242 323 W CA 0.416 57.622 57.345 -0.233 0.000 1.248 323 W CB -0.430 28.983 29.460 -0.077 0.000 1.118 323 W HN 0.003 nan 8.180 nan 0.000 0.587 324 L N 0.325 121.736 121.223 0.313 0.000 2.591 324 L HA 0.258 4.599 4.340 0.002 0.000 0.228 324 L C 1.868 178.844 176.870 0.178 0.000 1.133 324 L CA 0.638 55.643 54.840 0.275 0.000 0.880 324 L CB -0.869 41.310 42.059 0.199 0.000 1.033 324 L HN 0.222 nan 8.230 nan 0.000 0.450 325 G N 0.309 109.187 108.800 0.130 0.000 2.153 325 G HA2 -0.297 3.664 3.960 0.002 0.000 0.252 325 G HA3 -0.297 3.664 3.960 0.002 0.000 0.252 325 G C 0.698 175.632 174.900 0.058 0.000 0.994 325 G CA 0.703 45.848 45.100 0.076 0.000 0.698 325 G HN 0.503 nan 8.290 nan 0.000 0.521 326 E N -0.564 119.678 120.200 0.069 0.000 2.162 326 E HA 0.084 4.435 4.350 0.002 0.000 0.193 326 E C 1.455 178.095 176.600 0.066 0.000 0.953 326 E CA 0.954 57.393 56.400 0.066 0.000 0.849 326 E CB 0.098 29.842 29.700 0.073 0.000 0.810 326 E HN 0.843 nan 8.360 nan 0.000 0.470 327 Q N 0.575 120.427 119.800 0.086 0.000 2.351 327 Q HA 0.490 4.831 4.340 0.002 0.000 0.273 327 Q C -0.686 175.386 176.000 0.119 0.000 1.077 327 Q CA -0.705 55.147 55.803 0.082 0.000 0.843 327 Q CB 1.449 30.230 28.738 0.072 0.000 1.367 327 Q HN -0.027 nan 8.270 nan 0.000 0.449 328 L N 1.161 122.422 121.223 0.063 0.000 2.418 328 L HA 0.513 4.854 4.340 0.002 0.000 0.265 328 L C -0.226 176.605 176.870 -0.065 0.000 1.143 328 L CA -1.018 53.848 54.840 0.044 0.000 0.809 328 L CB 1.386 43.435 42.059 -0.017 0.000 1.124 328 L HN 0.515 nan 8.230 nan 0.000 0.456 329 V N 1.679 121.480 119.914 -0.188 0.000 2.459 329 V HA 0.487 4.608 4.120 0.002 0.000 0.295 329 V C -0.702 175.069 176.094 -0.540 0.000 1.029 329 V CA -0.316 61.634 62.300 -0.584 0.000 0.874 329 V CB 1.484 32.569 31.823 -1.230 0.000 0.985 329 V HN 0.883 nan 8.190 nan 0.000 0.438 330 c N 6.402 124.627 118.600 -0.625 0.000 2.634 330 c HA 0.722 5.293 4.570 0.002 0.000 0.313 330 c C -0.802 172.973 174.090 -0.524 0.000 1.198 330 c CA -1.027 55.069 56.329 -0.388 0.000 1.605 330 c CB 1.398 43.783 42.510 -0.208 0.000 2.196 330 c HN 0.913 nan 8.230 nan 0.000 0.486 331 W N 1.035 122.338 121.300 0.005 0.000 2.950 331 W HA 0.413 5.073 4.660 0.001 0.000 0.340 331 W C -0.139 176.374 176.519 -0.009 0.000 1.139 331 W CA -0.494 56.848 57.345 -0.006 0.000 1.188 331 W CB 1.155 30.601 29.460 -0.024 0.000 1.426 331 W HN 0.735 nan 8.180 nan 0.000 0.531 332 Q N 1.808 121.738 119.800 0.217 0.000 2.304 332 Q HA 0.230 4.571 4.340 0.002 0.000 0.315 332 Q C 0.412 176.484 176.000 0.120 0.000 1.075 332 Q CA 0.236 56.112 55.803 0.121 0.000 0.988 332 Q CB 0.761 29.554 28.738 0.092 0.000 1.146 332 Q HN 0.453 nan 8.270 nan 0.000 0.383 333 A N 3.612 126.480 122.820 0.081 0.000 2.591 333 A HA 0.268 4.589 4.320 0.002 0.000 0.244 333 A C 1.297 178.925 177.584 0.074 0.000 1.031 333 A CA 0.877 52.957 52.037 0.073 0.000 0.767 333 A CB -0.831 18.196 19.000 0.046 0.000 0.942 333 A HN 1.514 nan 8.150 nan 0.000 0.514 334 G N 1.441 110.293 108.800 0.087 0.000 2.199 334 G HA2 -0.239 3.722 3.960 0.002 0.000 0.254 334 G HA3 -0.239 3.722 3.960 0.002 0.000 0.254 334 G C 0.845 175.769 174.900 0.041 0.000 0.982 334 G CA 1.170 46.316 45.100 0.077 0.000 0.632 334 G HN 2.234 nan 8.290 nan 0.000 0.529 335 T N -1.211 113.350 114.554 0.012 0.000 3.176 335 T HA 0.437 4.788 4.350 0.002 0.000 0.263 335 T C 0.772 175.287 174.700 -0.307 0.000 1.021 335 T CA 0.884 62.942 62.100 -0.070 0.000 0.905 335 T CB 0.318 69.185 68.868 -0.000 0.000 1.057 335 T HN 0.362 nan 8.240 nan 0.000 0.558 336 T N 6.038 120.326 114.554 -0.443 0.000 2.822 336 T HA 0.155 4.506 4.350 0.002 0.000 0.288 336 T C -2.160 171.822 174.700 -1.197 0.000 0.991 336 T CA -0.514 60.917 62.100 -1.117 0.000 1.176 336 T CB 0.611 68.637 68.868 -1.404 0.000 0.951 336 T HN 0.257 nan 8.240 nan 0.000 0.526 337 P HA 0.125 nan 4.420 nan 0.000 0.225 337 P C 0.210 177.300 177.300 -0.350 0.000 1.813 337 P CA -0.354 62.376 63.100 -0.618 0.000 1.013 337 P CB -0.305 31.089 31.700 -0.510 0.000 1.961 338 W N 1.389 122.586 121.300 -0.171 0.000 2.325 338 W HA -0.160 4.501 4.660 0.002 0.000 0.299 338 W C 1.872 178.408 176.519 0.029 0.000 1.215 338 W CA 0.823 58.130 57.345 -0.064 0.000 1.244 338 W CB -1.368 28.042 29.460 -0.083 0.000 1.140 338 W HN 0.265 nan 8.180 nan 0.000 0.523 339 N N 0.624 119.418 118.700 0.155 0.000 2.453 339 N HA -0.091 4.650 4.740 0.002 0.000 0.183 339 N C 1.636 177.155 175.510 0.015 0.000 1.041 339 N CA 1.154 54.226 53.050 0.036 0.000 0.900 339 N CB -0.361 38.045 38.487 -0.135 0.000 0.961 339 N HN 0.308 nan 8.380 nan 0.000 0.443 340 I N -2.612 117.947 120.570 -0.018 0.000 3.419 340 I HA 0.133 4.304 4.170 0.002 0.000 0.286 340 I C -0.466 175.549 176.117 -0.169 0.000 1.268 340 I CA 0.225 61.445 61.300 -0.134 0.000 1.414 340 I CB -0.005 37.844 38.000 -0.253 0.000 1.074 340 I HN -0.217 nan 8.210 nan 0.000 0.457 341 F N 3.629 123.665 119.950 0.144 0.000 2.399 341 F HA 0.574 5.102 4.527 0.002 0.000 0.334 341 F C -2.028 173.927 175.800 0.259 0.000 1.097 341 F CA -2.673 55.482 58.000 0.258 0.000 1.076 341 F CB 0.624 39.792 39.000 0.280 0.000 1.162 341 F HN -0.134 nan 8.300 nan 0.000 0.495 342 P HA 0.197 nan 4.420 nan 0.000 0.276 342 P C -0.784 176.749 177.300 0.388 0.000 1.252 342 P CA -0.271 63.028 63.100 0.332 0.000 0.802 342 P CB 1.381 33.228 31.700 0.245 0.000 1.035 343 V N 2.334 122.402 119.914 0.255 0.000 2.607 343 V HA 0.225 4.346 4.120 0.002 0.000 0.289 343 V C 0.768 176.963 176.094 0.169 0.000 1.053 343 V CA -0.304 62.136 62.300 0.233 0.000 0.996 343 V CB 0.520 32.433 31.823 0.151 0.000 0.995 343 V HN 0.341 nan 8.190 nan 0.000 0.476 344 I N 2.994 123.656 120.570 0.153 0.000 2.378 344 I HA 0.372 4.543 4.170 0.002 0.000 0.291 344 I C -0.027 176.083 176.117 -0.010 0.000 0.992 344 I CA -0.036 61.290 61.300 0.043 0.000 1.154 344 I CB 1.860 39.851 38.000 -0.014 0.000 1.315 344 I HN 0.512 nan 8.210 nan 0.000 0.448 345 S N 7.148 122.807 115.700 -0.069 0.000 2.456 345 S HA 0.579 5.050 4.470 0.002 0.000 0.316 345 S C -0.371 174.090 174.600 -0.231 0.000 1.089 345 S CA -0.602 57.480 58.200 -0.197 0.000 1.101 345 S CB 0.977 64.024 63.200 -0.256 0.000 0.995 345 S HN 0.346 nan 8.310 nan 0.000 0.468 346 L N 3.976 125.003 121.223 -0.327 0.000 2.265 346 L HA 0.463 4.804 4.340 0.002 0.000 0.289 346 L C -1.174 175.400 176.870 -0.494 0.000 1.033 346 L CA -0.743 53.897 54.840 -0.334 0.000 0.814 346 L CB 0.438 42.309 42.059 -0.313 0.000 1.203 346 L HN 0.605 nan 8.230 nan 0.000 0.423 347 Y N 4.071 124.099 120.300 -0.453 0.000 2.350 347 Y HA 0.446 4.997 4.550 0.002 0.000 0.340 347 Y C 0.175 175.772 175.900 -0.506 0.000 1.006 347 Y CA -0.296 57.503 58.100 -0.501 0.000 1.166 347 Y CB 0.971 39.180 38.460 -0.419 0.000 1.168 347 Y HN 0.378 nan 8.280 nan 0.000 0.502 348 L N 4.372 125.205 121.223 -0.651 0.000 2.331 348 L HA 0.465 4.806 4.340 0.002 0.000 0.275 348 L C 0.196 176.843 176.870 -0.370 0.000 1.022 348 L CA -1.040 53.451 54.840 -0.582 0.000 0.812 348 L CB 1.536 43.073 42.059 -0.871 0.000 1.257 348 L HN 0.620 nan 8.230 nan 0.000 0.435 349 M N 1.550 121.088 119.600 -0.104 0.000 2.251 349 M HA 0.187 4.668 4.480 0.002 0.000 0.343 349 M C 0.505 176.913 176.300 0.179 0.000 1.245 349 M CA 0.292 55.621 55.300 0.047 0.000 1.061 349 M CB 0.709 33.358 32.600 0.081 0.000 1.723 349 M HN 0.713 nan 8.290 nan 0.000 0.449 350 G N 3.207 112.158 108.800 0.253 0.000 2.543 350 G HA2 0.201 4.162 3.960 0.002 0.000 0.290 350 G HA3 0.201 4.162 3.960 0.002 0.000 0.290 350 G C 0.006 175.068 174.900 0.271 0.000 1.310 350 G CA -0.442 44.888 45.100 0.384 0.000 1.025 350 G HN 0.894 nan 8.290 nan 0.000 0.502 351 E N -1.581 118.770 120.200 0.253 0.000 2.489 351 E HA 0.107 4.458 4.350 0.002 0.000 0.193 351 E C 0.061 176.734 176.600 0.122 0.000 1.057 351 E CA 0.058 56.556 56.400 0.162 0.000 0.866 351 E CB 0.598 30.371 29.700 0.123 0.000 0.916 351 E HN 0.041 nan 8.360 nan 0.000 0.500 352 V N 1.162 121.160 119.914 0.140 0.000 2.715 352 V HA 0.114 4.235 4.120 0.002 0.000 0.310 352 V C 0.244 176.402 176.094 0.106 0.000 1.054 352 V CA -0.815 61.550 62.300 0.107 0.000 0.928 352 V CB 2.045 33.930 31.823 0.104 0.000 1.007 352 V HN -0.001 nan 8.190 nan 0.000 0.437 353 T N 4.651 119.253 114.554 0.080 0.000 2.866 353 T HA 0.012 4.363 4.350 0.002 0.000 0.293 353 T C 0.694 175.441 174.700 0.078 0.000 1.005 353 T CA 0.455 62.598 62.100 0.072 0.000 1.162 353 T CB 0.022 68.922 68.868 0.053 0.000 0.968 353 T HN 0.788 nan 8.240 nan 0.000 0.530 354 Q N -0.350 119.496 119.800 0.078 0.000 2.348 354 Q HA -0.198 4.143 4.340 0.002 0.000 0.221 354 Q C 0.068 176.127 176.000 0.099 0.000 0.735 354 Q CA 1.289 57.136 55.803 0.075 0.000 1.351 354 Q CB -1.108 27.665 28.738 0.058 0.000 1.640 354 Q HN 0.791 nan 8.270 nan 0.000 0.667 355 Q N 0.436 120.313 119.800 0.129 0.000 2.222 355 Q HA 0.589 4.930 4.340 0.002 0.000 0.252 355 Q C 0.296 176.421 176.000 0.207 0.000 0.926 355 Q CA 0.127 56.035 55.803 0.174 0.000 0.899 355 Q CB 1.871 30.729 28.738 0.200 0.000 1.250 355 Q HN 0.313 nan 8.270 nan 0.000 0.441 356 S N 0.722 116.570 115.700 0.247 0.000 2.671 356 S HA 0.820 5.291 4.470 0.002 0.000 0.277 356 S C -0.988 173.795 174.600 0.305 0.000 1.165 356 S CA -0.873 57.465 58.200 0.231 0.000 0.822 356 S CB 1.138 64.418 63.200 0.134 0.000 1.150 356 S HN 0.553 nan 8.310 nan 0.000 0.479 357 F N -1.034 118.914 119.950 -0.003 0.000 2.640 357 F HA 0.892 5.420 4.527 0.002 0.000 0.324 357 F C -0.482 175.119 175.800 -0.332 0.000 1.077 357 F CA -1.344 56.501 58.000 -0.259 0.000 0.965 357 F CB 1.429 39.968 39.000 -0.768 0.000 1.351 357 F HN 0.926 nan 8.300 nan 0.000 0.487 358 R N 2.031 122.277 120.500 -0.422 0.000 2.711 358 R HA 0.822 5.163 4.340 0.002 0.000 0.284 358 R C -1.292 174.706 176.300 -0.504 0.000 0.968 358 R CA -0.906 54.713 56.100 -0.803 0.000 0.924 358 R CB 2.310 31.792 30.300 -1.364 0.000 1.162 358 R HN 0.971 nan 8.270 nan 0.000 0.465 359 I N -0.581 119.645 120.570 -0.573 0.000 2.441 359 I HA 0.504 4.675 4.170 0.002 0.000 0.295 359 I C -0.509 175.468 176.117 -0.233 0.000 0.994 359 I CA -0.772 60.256 61.300 -0.454 0.000 1.144 359 I CB 2.271 39.799 38.000 -0.786 0.000 1.314 359 I HN 0.784 nan 8.210 nan 0.000 0.445 360 T N 4.126 118.686 114.554 0.009 0.000 2.807 360 T HA 0.737 5.088 4.350 0.002 0.000 0.279 360 T C -0.561 174.257 174.700 0.197 0.000 0.993 360 T CA -0.580 61.551 62.100 0.051 0.000 0.970 360 T CB 1.552 70.435 68.868 0.024 0.000 0.950 360 T HN 0.556 nan 8.240 nan 0.000 0.441 361 I N 3.338 124.005 120.570 0.162 0.000 2.433 361 I HA 0.420 4.591 4.170 0.002 0.000 0.292 361 I C -0.028 176.219 176.117 0.217 0.000 1.001 361 I CA -1.122 60.294 61.300 0.194 0.000 1.119 361 I CB 1.743 39.877 38.000 0.223 0.000 1.289 361 I HN 0.476 nan 8.210 nan 0.000 0.438 362 L N 6.783 128.081 121.223 0.125 0.000 2.431 362 L HA 0.403 4.743 4.340 0.002 0.000 0.260 362 L C -1.281 175.515 176.870 -0.122 0.000 1.098 362 L CA -1.589 53.288 54.840 0.061 0.000 0.800 362 L CB 0.723 42.760 42.059 -0.037 0.000 1.210 362 L HN 0.377 nan 8.230 nan 0.000 0.465 363 P HA -0.154 nan 4.420 nan 0.000 0.222 363 P C 0.938 177.915 177.300 -0.538 0.000 1.147 363 P CA 1.103 63.650 63.100 -0.922 0.000 0.790 363 P CB 0.279 31.774 31.700 -0.342 0.000 0.780 364 Q N -0.298 119.210 119.800 -0.487 0.000 2.291 364 Q HA -0.143 4.198 4.340 0.002 0.000 0.206 364 Q C 2.305 178.160 176.000 -0.242 0.000 0.976 364 Q CA 1.459 56.917 55.803 -0.575 0.000 0.875 364 Q CB -0.501 27.767 28.738 -0.783 0.000 0.927 364 Q HN 0.441 nan 8.270 nan 0.000 0.450 365 Q N -1.592 118.095 119.800 -0.189 0.000 2.226 365 Q HA -0.051 4.290 4.340 0.002 0.000 0.199 365 Q C 1.057 177.082 176.000 0.042 0.000 0.945 365 Q CA 0.930 56.706 55.803 -0.045 0.000 0.861 365 Q CB 0.226 28.966 28.738 0.004 0.000 0.953 365 Q HN 0.664 nan 8.270 nan 0.000 0.490 366 Y N -1.593 118.723 120.300 0.027 0.000 2.457 366 Y HA 0.388 4.939 4.550 0.001 0.000 0.263 366 Y C 0.013 175.924 175.900 0.018 0.000 1.164 366 Y CA -0.345 57.753 58.100 -0.003 0.000 1.274 366 Y CB 0.114 38.564 38.460 -0.018 0.000 1.097 366 Y HN -0.186 nan 8.280 nan 0.000 0.523 367 L N 3.476 124.667 121.223 -0.053 0.000 2.272 367 L HA 0.429 4.769 4.340 0.002 0.000 0.284 367 L C 0.052 177.066 176.870 0.240 0.000 1.045 367 L CA -0.526 54.357 54.840 0.072 0.000 0.842 367 L CB 1.013 42.946 42.059 -0.210 0.000 1.224 367 L HN 0.143 nan 8.230 nan 0.000 0.430 368 R N 5.205 125.861 120.500 0.259 0.000 2.265 368 R HA 0.371 4.712 4.340 0.002 0.000 0.314 368 R C -2.461 174.009 176.300 0.283 0.000 1.053 368 R CA -1.475 54.765 56.100 0.234 0.000 0.931 368 R CB 1.073 31.454 30.300 0.134 0.000 1.024 368 R HN 0.202 nan 8.270 nan 0.000 0.457 369 P HA 0.013 nan 4.420 nan 0.000 0.271 369 P C -1.136 176.138 177.300 -0.044 0.000 1.220 369 P CA -0.193 62.902 63.100 -0.009 0.000 0.768 369 P CB 1.026 32.743 31.700 0.028 0.000 0.848 370 V N 3.387 123.228 119.914 -0.122 0.000 2.313 370 V HA 0.202 4.323 4.120 0.002 0.000 0.278 370 V C 0.372 176.411 176.094 -0.092 0.000 1.017 370 V CA -0.629 61.628 62.300 -0.072 0.000 0.823 370 V CB 0.874 32.668 31.823 -0.048 0.000 1.010 370 V HN 0.452 nan 8.190 nan 0.000 0.443 371 E N 3.969 124.130 120.200 -0.065 0.000 2.324 371 E HA 0.347 4.698 4.350 0.002 0.000 0.271 371 E C -0.727 175.842 176.600 -0.051 0.000 1.028 371 E CA 0.278 56.643 56.400 -0.059 0.000 0.890 371 E CB 0.686 30.361 29.700 -0.042 0.000 1.004 371 E HN 0.673 nan 8.360 nan 0.000 0.431 372 D N 3.796 124.166 120.400 -0.051 0.000 2.548 372 D HA -0.015 4.626 4.640 0.002 0.000 0.214 372 D C 0.137 176.415 176.300 -0.037 0.000 1.345 372 D CA -0.462 53.512 54.000 -0.042 0.000 0.945 372 D CB 1.271 42.045 40.800 -0.044 0.000 1.499 372 D HN 0.327 nan 8.370 nan 0.000 0.579 373 V N 4.150 124.046 119.914 -0.030 0.000 2.469 373 V HA -0.201 3.920 4.120 0.002 0.000 0.251 373 V C 2.042 178.122 176.094 -0.023 0.000 1.064 373 V CA 2.964 65.249 62.300 -0.024 0.000 1.066 373 V CB -0.377 31.435 31.823 -0.020 0.000 0.667 373 V HN 0.660 nan 8.190 nan 0.000 0.461 374 A N -0.070 122.735 122.820 -0.024 0.000 1.972 374 A HA -0.148 4.173 4.320 0.002 0.000 0.219 374 A C 2.216 179.784 177.584 -0.025 0.000 1.169 374 A CA 2.229 54.253 52.037 -0.022 0.000 0.635 374 A CB -0.763 18.224 19.000 -0.022 0.000 0.810 374 A HN 0.793 nan 8.150 nan 0.000 0.446 375 T N -2.669 111.866 114.554 -0.033 0.000 3.134 375 T HA 0.143 4.494 4.350 0.002 0.000 0.260 375 T C 1.223 175.900 174.700 -0.037 0.000 1.027 375 T CA 0.721 62.798 62.100 -0.038 0.000 0.913 375 T CB -0.301 68.536 68.868 -0.052 0.000 1.046 375 T HN 0.499 nan 8.240 nan 0.000 0.553 376 S N 1.406 117.089 115.700 -0.030 0.000 2.607 376 S HA -0.125 4.346 4.470 0.002 0.000 0.224 376 S C 1.915 176.507 174.600 -0.013 0.000 0.969 376 S CA 0.299 58.483 58.200 -0.026 0.000 0.927 376 S CB -0.519 62.668 63.200 -0.022 0.000 0.772 376 S HN 0.825 nan 8.310 nan 0.000 0.533 377 Q N 0.441 120.235 119.800 -0.011 0.000 2.369 377 Q HA 0.066 4.407 4.340 0.002 0.000 0.206 377 Q C -0.328 175.677 176.000 0.008 0.000 0.963 377 Q CA 0.896 56.699 55.803 -0.000 0.000 0.894 377 Q CB -0.171 28.566 28.738 -0.001 0.000 0.965 377 Q HN 0.397 nan 8.270 nan 0.000 0.475 378 D N 0.450 120.849 120.400 -0.003 0.000 2.392 378 D HA 0.316 4.957 4.640 0.002 0.000 0.246 378 D C -1.180 175.116 176.300 -0.007 0.000 1.013 378 D CA -0.656 53.350 54.000 0.011 0.000 0.993 378 D CB 1.331 42.124 40.800 -0.012 0.000 1.219 378 D HN 0.020 nan 8.370 nan 0.000 0.538 379 D N 0.258 120.675 120.400 0.029 0.000 2.233 379 D HA 0.351 4.992 4.640 0.002 0.000 0.240 379 D C -0.535 175.668 176.300 -0.162 0.000 1.074 379 D CA -0.082 53.873 54.000 -0.075 0.000 0.838 379 D CB 1.032 41.866 40.800 0.058 0.000 1.124 379 D HN 0.168 nan 8.370 nan 0.000 0.475 380 c N 2.566 120.920 118.600 -0.411 0.000 2.561 380 c HA 0.619 5.190 4.570 0.002 0.000 0.319 380 c C -0.789 172.989 174.090 -0.520 0.000 1.198 380 c CA -0.776 55.364 56.329 -0.315 0.000 1.665 380 c CB 0.206 42.612 42.510 -0.173 0.000 2.258 380 c HN 0.527 nan 8.230 nan 0.000 0.493 381 Y N 0.282 120.589 120.300 0.012 0.000 2.553 381 Y HA 0.536 5.087 4.550 0.001 0.000 0.347 381 Y C 0.146 176.115 175.900 0.116 0.000 1.019 381 Y CA -0.915 57.231 58.100 0.078 0.000 1.032 381 Y CB 1.227 39.759 38.460 0.119 0.000 1.284 381 Y HN 0.438 nan 8.280 nan 0.000 0.466 382 K N 1.452 122.015 120.400 0.272 0.000 2.123 382 K HA 0.346 4.667 4.320 0.002 0.000 0.259 382 K C -1.283 175.447 176.600 0.215 0.000 0.960 382 K CA -0.909 55.505 56.287 0.212 0.000 0.872 382 K CB 1.492 34.059 32.500 0.112 0.000 1.079 382 K HN 0.531 nan 8.250 nan 0.000 0.440 383 F N 1.904 121.740 119.950 -0.190 0.000 2.502 383 F HA 0.153 4.681 4.527 0.002 0.000 0.371 383 F C 0.456 176.224 175.800 -0.052 0.000 1.083 383 F CA -0.540 57.289 58.000 -0.286 0.000 1.174 383 F CB 0.476 38.937 39.000 -0.898 0.000 1.096 383 F HN 0.608 nan 8.300 nan 0.000 0.545 384 A N 7.708 130.371 122.820 -0.263 0.000 2.577 384 A HA 0.391 4.712 4.320 0.002 0.000 0.280 384 A C 0.128 177.531 177.584 -0.303 0.000 1.331 384 A CA -0.244 51.685 52.037 -0.180 0.000 0.935 384 A CB -0.957 18.032 19.000 -0.019 0.000 1.082 384 A HN 0.609 nan 8.150 nan 0.000 0.525 385 I N 1.439 121.581 120.570 -0.713 0.000 2.378 385 I HA 0.417 4.587 4.170 0.002 0.000 0.291 385 I C 0.101 176.154 176.117 -0.106 0.000 0.992 385 I CA -0.319 60.712 61.300 -0.448 0.000 1.154 385 I CB 2.030 39.669 38.000 -0.602 0.000 1.315 385 I HN 0.317 nan 8.210 nan 0.000 0.448 386 S N 4.338 120.030 115.700 -0.012 0.000 2.651 386 S HA 0.450 4.921 4.470 0.002 0.000 0.279 386 S C -0.944 173.341 174.600 -0.524 0.000 1.148 386 S CA -0.937 57.130 58.200 -0.222 0.000 0.837 386 S CB 1.970 65.071 63.200 -0.165 0.000 1.138 386 S HN 0.636 nan 8.310 nan 0.000 0.478 387 Q N 0.426 119.663 119.800 -0.939 0.000 2.299 387 Q HA 0.595 4.936 4.340 0.002 0.000 0.246 387 Q C -0.702 175.119 176.000 -0.298 0.000 0.935 387 Q CA -0.264 55.100 55.803 -0.732 0.000 0.887 387 Q CB 1.115 29.395 28.738 -0.763 0.000 1.223 387 Q HN 0.762 nan 8.270 nan 0.000 0.439 388 S N 0.733 116.330 115.700 -0.172 0.000 2.548 388 S HA 0.419 4.890 4.470 0.002 0.000 0.286 388 S C -0.257 174.284 174.600 -0.097 0.000 1.098 388 S CA -0.240 57.887 58.200 -0.122 0.000 0.930 388 S CB 1.553 64.687 63.200 -0.111 0.000 1.070 388 S HN 0.710 nan 8.310 nan 0.000 0.480 389 S N 0.929 116.569 115.700 -0.101 0.000 2.629 389 S HA 0.150 4.621 4.470 0.002 0.000 0.236 389 S C 0.677 175.167 174.600 -0.183 0.000 1.010 389 S CA 0.358 58.497 58.200 -0.102 0.000 0.981 389 S CB -0.118 63.053 63.200 -0.049 0.000 0.919 389 S HN 0.876 nan 8.310 nan 0.000 0.514 390 T N -1.831 112.605 114.554 -0.196 0.000 3.339 390 T HA 0.626 4.977 4.350 0.002 0.000 0.292 390 T C 0.836 175.369 174.700 -0.278 0.000 1.012 390 T CA 0.062 62.023 62.100 -0.230 0.000 0.937 390 T CB 0.047 68.817 68.868 -0.162 0.000 1.164 390 T HN 1.287 nan 8.240 nan 0.000 0.509 391 G N 1.079 109.700 108.800 -0.297 0.000 2.655 391 G HA2 -0.024 3.937 3.960 0.002 0.000 0.680 391 G HA3 -0.024 3.937 3.960 0.002 0.000 0.680 391 G C -0.473 174.336 174.900 -0.152 0.000 1.302 391 G CA -0.667 44.282 45.100 -0.251 0.000 0.872 391 G HN 0.475 nan 8.290 nan 0.000 0.540 392 T N 0.102 114.599 114.554 -0.095 0.000 2.901 392 T HA 0.479 4.829 4.350 0.002 0.000 0.301 392 T C 0.402 175.054 174.700 -0.081 0.000 1.012 392 T CA 0.185 62.254 62.100 -0.052 0.000 1.135 392 T CB 1.283 70.148 68.868 -0.004 0.000 0.936 392 T HN 1.138 nan 8.240 nan 0.000 0.539 393 V N 5.163 125.040 119.914 -0.062 0.000 2.376 393 V HA 0.313 4.434 4.120 0.002 0.000 0.287 393 V C 0.021 176.112 176.094 -0.006 0.000 1.015 393 V CA -0.707 61.562 62.300 -0.052 0.000 0.834 393 V CB 1.340 33.124 31.823 -0.065 0.000 1.001 393 V HN 0.899 nan 8.190 nan 0.000 0.428 394 M N 4.651 124.266 119.600 0.025 0.000 2.497 394 M HA 0.384 4.864 4.480 0.002 0.000 0.336 394 M C 0.969 177.321 176.300 0.087 0.000 1.378 394 M CA 0.167 55.502 55.300 0.059 0.000 1.375 394 M CB 0.485 33.135 32.600 0.082 0.000 1.337 394 M HN 0.796 nan 8.290 nan 0.000 0.461 395 G N 0.987 109.829 108.800 0.070 0.000 2.509 395 G HA2 0.511 4.471 3.960 0.002 0.000 0.269 395 G HA3 0.511 4.471 3.960 0.002 0.000 0.269 395 G C 0.864 175.826 174.900 0.104 0.000 1.416 395 G CA -0.013 45.133 45.100 0.077 0.000 1.052 395 G HN 0.690 nan 8.290 nan 0.000 0.542 396 A N -1.099 121.785 122.820 0.107 0.000 1.972 396 A HA -0.014 4.307 4.320 0.002 0.000 0.219 396 A C 2.475 180.137 177.584 0.128 0.000 1.169 396 A CA 2.732 54.848 52.037 0.132 0.000 0.635 396 A CB -0.858 18.262 19.000 0.199 0.000 0.810 396 A HN 1.302 nan 8.150 nan 0.000 0.446 397 V N -2.894 117.087 119.914 0.112 0.000 3.217 397 V HA -0.050 4.070 4.120 0.002 0.000 0.264 397 V C 1.833 177.996 176.094 0.115 0.000 1.135 397 V CA 1.141 63.503 62.300 0.103 0.000 1.142 397 V CB -0.706 31.171 31.823 0.091 0.000 0.754 397 V HN 0.377 nan 8.190 nan 0.000 0.484 398 I N -0.115 120.540 120.570 0.141 0.000 2.494 398 I HA 0.059 4.230 4.170 0.002 0.000 0.250 398 I C 2.512 178.826 176.117 0.329 0.000 1.112 398 I CA 1.499 62.925 61.300 0.210 0.000 1.438 398 I CB -0.805 37.297 38.000 0.168 0.000 1.111 398 I HN 0.314 nan 8.210 nan 0.000 0.431 399 M N 0.171 119.924 119.600 0.256 0.000 2.319 399 M HA -0.068 4.413 4.480 0.002 0.000 0.265 399 M C 0.479 176.880 176.300 0.168 0.000 1.068 399 M CA 0.733 56.199 55.300 0.277 0.000 1.118 399 M CB -0.284 32.410 32.600 0.157 0.000 1.395 399 M HN 0.096 nan 8.290 nan 0.000 0.435 400 E N 0.513 120.754 120.200 0.069 0.000 2.415 400 E HA 0.130 4.480 4.350 0.002 0.000 0.263 400 E C 0.942 177.459 176.600 -0.138 0.000 0.995 400 E CA 0.548 56.944 56.400 -0.007 0.000 0.915 400 E CB 0.260 29.981 29.700 0.036 0.000 0.951 400 E HN 0.500 nan 8.360 nan 0.000 0.449 401 G N 2.820 111.551 108.800 -0.116 0.000 2.179 401 G HA2 -0.298 3.663 3.960 0.002 0.000 0.260 401 G HA3 -0.298 3.663 3.960 0.002 0.000 0.260 401 G C -0.133 174.552 174.900 -0.359 0.000 0.977 401 G CA -0.199 44.780 45.100 -0.202 0.000 0.641 401 G HN 0.459 nan 8.290 nan 0.000 0.533 402 F N -1.085 118.923 119.950 0.096 0.000 2.561 402 F HA 0.649 5.177 4.527 0.001 0.000 0.321 402 F C 0.024 175.891 175.800 0.111 0.000 1.065 402 F CA -1.674 56.389 58.000 0.106 0.000 0.934 402 F CB 1.499 40.600 39.000 0.167 0.000 1.215 402 F HN 0.003 nan 8.300 nan 0.000 0.471 403 Y N 2.587 122.976 120.300 0.148 0.000 2.341 403 Y HA 0.597 5.147 4.550 0.001 0.000 0.340 403 Y C -0.987 174.789 175.900 -0.207 0.000 0.997 403 Y CA -1.244 56.838 58.100 -0.030 0.000 1.149 403 Y CB 0.878 39.310 38.460 -0.047 0.000 1.171 403 Y HN 0.247 nan 8.280 nan 0.000 0.494 404 V N 7.495 127.069 119.914 -0.567 0.000 2.378 404 V HA 0.346 4.466 4.120 0.002 0.000 0.288 404 V C -0.698 174.807 176.094 -0.982 0.000 1.016 404 V CA -1.006 60.773 62.300 -0.868 0.000 0.840 404 V CB 1.336 32.724 31.823 -0.726 0.000 0.994 404 V HN 0.548 nan 8.190 nan 0.000 0.431 405 V N 5.731 125.011 119.914 -1.057 0.000 2.350 405 V HA 0.403 4.524 4.120 0.002 0.000 0.276 405 V C -0.345 175.242 176.094 -0.845 0.000 1.028 405 V CA -0.274 61.541 62.300 -0.807 0.000 0.860 405 V CB 0.972 32.443 31.823 -0.587 0.000 0.990 405 V HN 0.708 nan 8.190 nan 0.000 0.453 406 F N 3.035 122.474 119.950 -0.851 0.000 2.451 406 F HA 0.270 4.798 4.527 0.002 0.000 0.356 406 F C 0.813 176.252 175.800 -0.602 0.000 1.178 406 F CA -0.393 57.048 58.000 -0.933 0.000 1.210 406 F CB 0.434 38.354 39.000 -1.801 0.000 1.504 406 F HN 0.427 nan 8.300 nan 0.000 0.598 407 D N 3.105 123.384 120.400 -0.202 0.000 2.558 407 D HA 0.115 4.756 4.640 0.002 0.000 0.221 407 D C 1.394 177.716 176.300 0.036 0.000 1.143 407 D CA 0.049 54.007 54.000 -0.070 0.000 1.010 407 D CB 0.254 41.023 40.800 -0.050 0.000 1.068 407 D HN 0.434 nan 8.370 nan 0.000 0.511 408 R N 1.543 122.101 120.500 0.097 0.000 2.096 408 R HA -0.089 4.252 4.340 0.002 0.000 0.235 408 R C 2.087 178.501 176.300 0.191 0.000 1.127 408 R CA 1.387 57.634 56.100 0.246 0.000 0.968 408 R CB -0.005 30.484 30.300 0.315 0.000 0.861 408 R HN 0.362 nan 8.270 nan 0.000 0.440 409 A N 1.099 123.999 122.820 0.134 0.000 1.933 409 A HA -0.147 4.174 4.320 0.002 0.000 0.218 409 A C 1.750 179.365 177.584 0.052 0.000 1.175 409 A CA 1.278 53.372 52.037 0.095 0.000 0.628 409 A CB -0.176 18.868 19.000 0.073 0.000 0.814 409 A HN 0.217 nan 8.150 nan 0.000 0.444 410 R N -1.233 119.279 120.500 0.019 0.000 2.468 410 R HA 0.190 4.531 4.340 0.002 0.000 0.280 410 R C -0.484 175.818 176.300 0.004 0.000 0.963 410 R CA -0.104 55.983 56.100 -0.021 0.000 1.083 410 R CB 0.163 30.399 30.300 -0.106 0.000 1.200 410 R HN 0.391 nan 8.270 nan 0.000 0.541 411 K N 1.692 122.131 120.400 0.064 0.000 3.257 411 K HA -0.233 4.088 4.320 0.002 0.000 0.270 411 K C -0.740 175.920 176.600 0.100 0.000 0.984 411 K CA 0.974 57.323 56.287 0.102 0.000 0.739 411 K CB -1.119 31.421 32.500 0.067 0.000 1.351 411 K HN 0.476 nan 8.250 nan 0.000 0.463 412 R N -0.926 119.629 120.500 0.092 0.000 2.710 412 R HA 0.563 4.904 4.340 0.002 0.000 0.270 412 R C -1.046 175.304 176.300 0.084 0.000 1.021 412 R CA -1.228 54.937 56.100 0.108 0.000 0.889 412 R CB 1.169 31.500 30.300 0.051 0.000 1.243 412 R HN -0.052 nan 8.270 nan 0.000 0.464 413 I N 1.469 122.089 120.570 0.083 0.000 2.378 413 I HA 0.454 4.625 4.170 0.002 0.000 0.291 413 I C 0.366 176.380 176.117 -0.171 0.000 0.992 413 I CA -0.400 60.777 61.300 -0.205 0.000 1.154 413 I CB 1.389 39.211 38.000 -0.297 0.000 1.315 413 I HN 0.903 nan 8.210 nan 0.000 0.448 414 G N 5.524 114.008 108.800 -0.528 0.000 2.371 414 G HA2 0.677 4.638 3.960 0.002 0.000 0.326 414 G HA3 0.677 4.638 3.960 0.002 0.000 0.326 414 G C -1.412 172.949 174.900 -0.898 0.000 1.127 414 G CA -0.225 44.341 45.100 -0.890 0.000 0.885 414 G HN 0.293 nan 8.290 nan 0.000 0.477 415 F N 0.591 120.203 119.950 -0.564 0.000 2.520 415 F HA 0.733 5.262 4.527 0.002 0.000 0.322 415 F C 0.442 176.033 175.800 -0.348 0.000 1.103 415 F CA -0.507 57.248 58.000 -0.409 0.000 0.926 415 F CB 2.720 41.527 39.000 -0.322 0.000 1.154 415 F HN 0.709 nan 8.300 nan 0.000 0.453 416 A N 1.585 124.372 122.820 -0.055 0.000 2.556 416 A HA 0.763 5.084 4.320 0.002 0.000 0.294 416 A C -1.391 176.355 177.584 0.270 0.000 1.091 416 A CA -0.845 51.216 52.037 0.041 0.000 0.704 416 A CB 1.150 20.040 19.000 -0.184 0.000 1.300 416 A HN 0.450 nan 8.150 nan 0.000 0.406 417 V N 1.670 121.748 119.914 0.274 0.000 2.599 417 V HA 0.271 4.391 4.120 0.002 0.000 0.300 417 V C 1.176 177.378 176.094 0.181 0.000 1.034 417 V CA 0.496 62.934 62.300 0.230 0.000 1.115 417 V CB 1.091 32.934 31.823 0.032 0.000 0.934 417 V HN 0.938 nan 8.190 nan 0.000 0.485 418 S N 3.943 119.714 115.700 0.118 0.000 2.601 418 S HA 0.461 4.932 4.470 0.002 0.000 0.271 418 S C 1.315 175.943 174.600 0.047 0.000 1.305 418 S CA -0.096 58.172 58.200 0.113 0.000 1.022 418 S CB 1.466 64.729 63.200 0.104 0.000 0.940 418 S HN 0.982 nan 8.310 nan 0.000 0.525 419 A N 1.907 124.747 122.820 0.032 0.000 2.121 419 A HA -0.010 4.311 4.320 0.002 0.000 0.218 419 A C 1.693 179.309 177.584 0.053 0.000 1.154 419 A CA 1.225 53.272 52.037 0.018 0.000 0.679 419 A CB -1.138 17.847 19.000 -0.024 0.000 0.795 419 A HN 1.272 nan 8.150 nan 0.000 0.458 420 c N -0.759 117.879 118.600 0.064 0.000 2.741 420 c HA 0.465 5.036 4.570 0.002 0.000 0.267 420 c C 0.518 174.650 174.090 0.070 0.000 1.549 420 c CA -0.501 55.863 56.329 0.060 0.000 1.772 420 c CB -1.838 40.693 42.510 0.034 0.000 2.962 420 c HN 0.624 nan 8.230 nan 0.000 0.514 421 H N 0.155 119.179 119.070 -0.078 0.000 2.551 421 H HA 0.608 5.165 4.556 0.001 0.000 0.358 421 H C -1.077 174.222 175.328 -0.048 0.000 1.151 421 H CA -0.405 55.566 56.048 -0.129 0.000 1.374 421 H CB 1.191 30.807 29.762 -0.243 0.000 1.473 421 H HN 0.190 nan 8.280 nan 0.000 0.574 422 V N 6.231 125.937 119.914 -0.346 0.000 2.370 422 V HA 0.258 4.379 4.120 0.002 0.000 0.279 422 V C 0.232 176.117 176.094 -0.348 0.000 1.029 422 V CA -0.342 61.772 62.300 -0.310 0.000 0.870 422 V CB 0.378 32.075 31.823 -0.210 0.000 0.984 422 V HN 1.064 nan 8.190 nan 0.000 0.451 423 H N 3.009 121.737 119.070 -0.569 0.000 2.984 423 H HA 0.715 5.272 4.556 0.001 0.000 0.277 423 H C -1.343 173.792 175.328 -0.321 0.000 1.502 423 H CA -0.966 54.827 56.048 -0.425 0.000 1.195 423 H CB 1.400 30.967 29.762 -0.325 0.000 1.866 423 H HN 0.605 nan 8.280 nan 0.000 0.594 424 D N -1.425 118.746 120.400 -0.381 0.000 2.801 424 D HA 0.126 4.767 4.640 0.002 0.000 0.277 424 D C 0.913 177.033 176.300 -0.301 0.000 1.125 424 D CA -0.481 53.305 54.000 -0.356 0.000 1.102 424 D CB 0.719 41.432 40.800 -0.145 0.000 1.400 424 D HN 0.583 nan 8.370 nan 0.000 0.601 425 E N -0.482 119.536 120.200 -0.303 0.000 2.502 425 E HA 0.003 4.354 4.350 0.002 0.000 0.194 425 E C 0.554 176.877 176.600 -0.462 0.000 1.062 425 E CA 0.472 56.628 56.400 -0.406 0.000 0.867 425 E CB -0.341 29.044 29.700 -0.526 0.000 0.888 425 E HN 0.524 nan 8.360 nan 0.000 0.510 426 F N 0.856 120.805 119.950 -0.003 0.000 2.514 426 F HA 0.336 4.864 4.527 0.002 0.000 0.281 426 F C 1.395 177.228 175.800 0.055 0.000 1.060 426 F CA -0.104 57.913 58.000 0.029 0.000 1.397 426 F CB 0.478 39.497 39.000 0.032 0.000 1.129 426 F HN -0.227 nan 8.300 nan 0.000 0.620 427 R N -0.492 120.160 120.500 0.252 0.000 2.795 427 R HA 0.635 4.976 4.340 0.002 0.000 0.275 427 R C -1.229 175.203 176.300 0.221 0.000 0.981 427 R CA -0.606 55.614 56.100 0.200 0.000 0.917 427 R CB 2.162 32.565 30.300 0.172 0.000 1.202 427 R HN -0.172 nan 8.270 nan 0.000 0.469 428 T N 0.775 115.445 114.554 0.194 0.000 2.916 428 T HA 0.440 4.791 4.350 0.002 0.000 0.298 428 T C -0.484 174.290 174.700 0.122 0.000 1.031 428 T CA -0.676 61.549 62.100 0.208 0.000 0.993 428 T CB 1.880 70.831 68.868 0.138 0.000 1.045 428 T HN 0.715 nan 8.240 nan 0.000 0.454 429 A N 2.150 125.047 122.820 0.129 0.000 2.483 429 A HA 0.710 5.031 4.320 0.002 0.000 0.238 429 A C 0.393 177.988 177.584 0.018 0.000 1.070 429 A CA -0.107 51.967 52.037 0.063 0.000 0.770 429 A CB -0.131 18.866 19.000 -0.005 0.000 1.008 429 A HN 1.228 nan 8.150 nan 0.000 0.497 430 A N 0.813 123.724 122.820 0.153 0.000 2.556 430 A HA 0.679 5.000 4.320 0.002 0.000 0.294 430 A C -1.161 176.504 177.584 0.136 0.000 1.091 430 A CA -0.445 51.664 52.037 0.120 0.000 0.704 430 A CB 1.533 20.565 19.000 0.054 0.000 1.300 430 A HN 1.380 nan 8.150 nan 0.000 0.406 431 V N 2.142 122.099 119.914 0.071 0.000 2.443 431 V HA 0.640 4.761 4.120 0.002 0.000 0.293 431 V C -0.524 175.522 176.094 -0.081 0.000 1.021 431 V CA -0.298 61.975 62.300 -0.045 0.000 0.848 431 V CB 1.122 32.944 31.823 -0.002 0.000 0.998 431 V HN 1.057 nan 8.190 nan 0.000 0.424 432 E N 3.588 123.630 120.200 -0.264 0.000 2.412 432 E HA 0.874 5.225 4.350 0.002 0.000 0.279 432 E C -0.436 175.807 176.600 -0.594 0.000 0.984 432 E CA -0.809 55.401 56.400 -0.318 0.000 0.788 432 E CB 2.805 32.472 29.700 -0.054 0.000 1.277 432 E HN 0.809 nan 8.360 nan 0.000 0.455 433 G N 0.722 109.076 108.800 -0.743 0.000 2.427 433 G HA2 0.487 4.448 3.960 0.002 0.000 0.306 433 G HA3 0.487 4.448 3.960 0.002 0.000 0.306 433 G C -3.005 171.651 174.900 -0.408 0.000 1.280 433 G CA -0.706 43.847 45.100 -0.911 0.000 0.837 433 G HN 0.524 nan 8.290 nan 0.000 0.482 434 P HA 0.711 nan 4.420 nan 0.000 0.282 434 P C -1.564 175.454 177.300 -0.471 0.000 1.259 434 P CA -0.410 62.572 63.100 -0.198 0.000 0.826 434 P CB 1.262 33.056 31.700 0.157 0.000 1.064 435 F N 0.020 119.995 119.950 0.042 0.000 2.507 435 F HA 0.356 4.883 4.527 0.001 0.000 0.325 435 F C 0.610 176.441 175.800 0.052 0.000 1.116 435 F CA -0.912 57.123 58.000 0.058 0.000 0.930 435 F CB 2.003 41.066 39.000 0.105 0.000 1.146 435 F HN 0.113 nan 8.300 nan 0.000 0.447 436 V N -0.454 119.574 119.914 0.190 0.000 2.834 436 V HA 0.854 4.975 4.120 0.002 0.000 0.313 436 V C -0.403 175.744 176.094 0.089 0.000 1.060 436 V CA -0.320 62.052 62.300 0.120 0.000 0.989 436 V CB 1.615 33.487 31.823 0.081 0.000 1.041 436 V HN 0.759 nan 8.190 nan 0.000 0.459 437 T N 2.438 117.028 114.554 0.059 0.000 2.886 437 T HA 0.669 5.020 4.350 0.002 0.000 0.292 437 T C 0.855 175.569 174.700 0.024 0.000 1.012 437 T CA 0.225 62.341 62.100 0.026 0.000 0.982 437 T CB 1.504 70.378 68.868 0.010 0.000 1.018 437 T HN 1.189 nan 8.240 nan 0.000 0.451 438 L N 0.986 122.217 121.223 0.014 0.000 2.127 438 L HA 0.288 4.629 4.340 0.002 0.000 0.203 438 L C 1.176 178.052 176.870 0.009 0.000 1.080 438 L CA 1.191 56.038 54.840 0.013 0.000 0.768 438 L CB -0.951 41.113 42.059 0.008 0.000 0.924 438 L HN 0.801 nan 8.230 nan 0.000 0.444 439 D N -0.365 120.037 120.400 0.003 0.000 2.417 439 D HA 0.173 4.814 4.640 0.002 0.000 0.250 439 D C 0.758 177.062 176.300 0.007 0.000 1.166 439 D CA 0.062 54.062 54.000 0.001 0.000 0.881 439 D CB 0.875 41.671 40.800 -0.006 0.000 1.164 439 D HN 0.492 nan 8.370 nan 0.000 0.467 440 M N 2.097 121.702 119.600 0.008 0.000 2.453 440 M HA 0.058 4.539 4.480 0.002 0.000 0.239 440 M C 0.723 177.030 176.300 0.012 0.000 1.151 440 M CA -0.180 55.128 55.300 0.013 0.000 0.989 440 M CB 0.096 32.703 32.600 0.013 0.000 1.548 440 M HN 0.419 nan 8.290 nan 0.000 0.479 441 E N 2.546 122.751 120.200 0.007 0.000 2.415 441 E HA -0.057 4.294 4.350 0.002 0.000 0.263 441 E C -0.687 175.923 176.600 0.016 0.000 0.995 441 E CA -0.066 56.337 56.400 0.005 0.000 0.915 441 E CB 0.662 30.360 29.700 -0.003 0.000 0.951 441 E HN 0.142 nan 8.360 nan 0.000 0.449 442 D N 3.213 123.623 120.400 0.016 0.000 2.417 442 D HA -0.028 4.612 4.640 0.002 0.000 0.250 442 D C -0.075 176.247 176.300 0.037 0.000 1.166 442 D CA -0.283 53.734 54.000 0.029 0.000 0.881 442 D CB 0.637 41.451 40.800 0.023 0.000 1.164 442 D HN 0.364 nan 8.370 nan 0.000 0.467 443 c N 3.569 122.205 118.600 0.060 0.000 2.696 443 c HA 0.373 4.944 4.570 0.002 0.000 0.264 443 c C 1.369 175.529 174.090 0.117 0.000 1.288 443 c CA -0.065 56.313 56.329 0.082 0.000 1.717 443 c CB -0.957 41.613 42.510 0.100 0.000 1.893 443 c HN 0.720 nan 8.230 nan 0.000 0.577 444 G N -1.096 107.769 108.800 0.108 0.000 2.378 444 G HA2 0.218 4.178 3.960 0.002 0.000 0.255 444 G HA3 0.218 4.178 3.960 0.002 0.000 0.255 444 G C 0.128 175.122 174.900 0.157 0.000 1.270 444 G CA 0.007 45.194 45.100 0.144 0.000 0.876 444 G HN 0.490 nan 8.290 nan 0.000 0.521 445 Y N 2.757 123.119 120.300 0.102 0.000 2.365 445 Y HA 0.007 4.557 4.550 0.001 0.000 0.293 445 Y C 1.290 177.247 175.900 0.095 0.000 1.119 445 Y CA 1.033 59.200 58.100 0.111 0.000 1.203 445 Y CB 0.269 38.836 38.460 0.178 0.000 1.026 445 Y HN 0.725 nan 8.280 nan 0.000 0.549 446 N N -1.302 117.526 118.700 0.214 0.000 6.983 446 N HA -0.179 4.562 4.740 0.002 0.000 0.425 446 N C -0.720 174.888 175.510 0.164 0.000 0.942 446 N CA 1.358 54.471 53.050 0.105 0.000 1.253 446 N CB -1.352 37.123 38.487 -0.020 0.000 0.831 446 N HN 0.485 nan 8.380 nan 0.000 0.241 447 I N 0.000 120.615 120.570 0.075 0.000 2.984 447 I HA 0.000 4.171 4.170 0.002 0.000 0.288 447 I CA 0.000 nan 61.300 nan 0.000 1.566 447 I CB 0.000 nan 38.000 nan 0.000 1.214 447 I HN 0.000 nan 8.210 nan 0.000 0.494