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 3ib5_1_A DATA FIRST_RESID 40 DATA SEQUENCE GYQTTGENNS SDYQGIIEDG EYKTSKSRGV GISQNSDNLL NLKSFEAGLT DATA SEQUENCE TISKDHFSTK SYIFQEGQYL NKATIQDWLG RKSSSNPEGL NPSDNGKKEA DATA SEQUENCE NKRNPIYVQQ IEEQDYXKQN NGKLELAGXT IGIGXNQKDY YQKEQYGATY DATA SEQUENCE STTISKEKRI EEGKIAAKKV LARVRQKVGN NVPIVIAXFA QAPNDSLVGG DATA SEQUENCE YFYSYTVSKS GTDIGSWTET NIKSYVLPAT EDNKLPNDND STSFDNFQKE DATA SEQUENCE VKNFFPNISN VTGQGQYKDK TLQGLHITIT TQFYSETEIT SFTQYVAQAA DATA SEQUENCE KSYLPSGIPV DIKINGSDGE TQSFVSTTGG NGGYYTHVFG SY 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 40 G HA2 0.000 nan 3.960 nan 0.000 0.244 40 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 40 G C 0.000 174.932 174.900 0.053 0.000 0.946 40 G CA 0.000 45.108 45.100 0.014 0.000 0.502 41 Y N 0.084 120.370 120.300 -0.023 0.000 2.420 41 Y HA 0.871 5.421 4.550 0.000 0.000 0.334 41 Y C -0.420 175.476 175.900 -0.007 0.000 1.094 41 Y CA -1.025 57.061 58.100 -0.023 0.000 1.126 41 Y CB 1.901 40.338 38.460 -0.038 0.000 1.217 41 Y HN 0.522 nan 8.280 nan 0.000 0.462 42 Q N 1.332 121.137 119.800 0.009 0.000 2.451 42 Q HA 0.470 4.810 4.340 -0.000 0.000 0.281 42 Q C -0.691 175.409 176.000 0.168 0.000 1.099 42 Q CA -0.975 54.801 55.803 -0.044 0.000 0.806 42 Q CB 2.121 30.839 28.738 -0.034 0.000 1.419 42 Q HN 0.869 nan 8.270 nan 0.000 0.427 43 T N -2.662 111.981 114.554 0.149 0.000 2.849 43 T HA 0.274 4.624 4.350 -0.000 0.000 0.284 43 T C 0.995 175.781 174.700 0.143 0.000 1.004 43 T CA 0.034 62.245 62.100 0.185 0.000 1.021 43 T CB 0.846 69.819 68.868 0.175 0.000 1.013 43 T HN 0.754 nan 8.240 nan 0.000 0.527 44 T N -1.680 112.972 114.554 0.163 0.000 3.035 44 T HA 0.426 4.776 4.350 -0.000 0.000 0.259 44 T C 1.040 175.795 174.700 0.093 0.000 1.078 44 T CA 0.250 62.431 62.100 0.134 0.000 1.132 44 T CB -0.256 68.707 68.868 0.158 0.000 0.900 44 T HN 1.058 nan 8.240 nan 0.000 0.480 45 G N 0.090 108.950 108.800 0.099 0.000 2.782 45 G HA2 0.581 4.541 3.960 -0.000 0.000 0.304 45 G HA3 0.581 4.541 3.960 -0.000 0.000 0.304 45 G C -1.795 173.150 174.900 0.075 0.000 1.315 45 G CA -0.767 44.379 45.100 0.076 0.000 0.791 45 G HN 0.080 nan 8.290 nan 0.000 0.519 46 E N 0.597 120.833 120.200 0.060 0.000 2.227 46 E HA 0.212 4.562 4.350 -0.000 0.000 0.268 46 E C -0.349 176.287 176.600 0.060 0.000 0.990 46 E CA -0.869 55.563 56.400 0.053 0.000 0.856 46 E CB 1.667 31.387 29.700 0.033 0.000 1.159 46 E HN 0.495 nan 8.360 nan 0.000 0.401 47 N N 1.981 120.714 118.700 0.056 0.000 2.468 47 N HA -0.023 4.717 4.740 -0.000 0.000 0.265 47 N C -0.881 174.649 175.510 0.034 0.000 1.199 47 N CA 0.337 53.422 53.050 0.058 0.000 0.928 47 N CB 0.127 38.647 38.487 0.056 0.000 1.059 47 N HN 0.568 nan 8.380 nan 0.000 0.467 48 N N -0.616 118.099 118.700 0.025 0.000 3.046 48 N HA 0.066 4.806 4.740 -0.000 0.000 0.243 48 N C -0.284 175.212 175.510 -0.024 0.000 1.452 48 N CA -0.778 52.272 53.050 0.001 0.000 0.882 48 N CB 0.582 39.068 38.487 -0.001 0.000 1.425 48 N HN 0.180 nan 8.380 nan 0.000 0.517 49 S N -1.157 114.522 115.700 -0.035 0.000 2.593 49 S HA 0.164 4.634 4.470 -0.000 0.000 0.217 49 S C 0.499 175.048 174.600 -0.085 0.000 0.966 49 S CA 0.585 58.751 58.200 -0.056 0.000 0.914 49 S CB -0.439 62.736 63.200 -0.043 0.000 0.776 49 S HN 0.439 nan 8.310 nan 0.000 0.523 50 S N 1.386 117.038 115.700 -0.080 0.000 2.559 50 S HA 0.250 4.720 4.470 -0.000 0.000 0.212 50 S C 0.018 174.531 174.600 -0.146 0.000 0.994 50 S CA 0.082 58.228 58.200 -0.090 0.000 0.903 50 S CB -0.053 63.118 63.200 -0.049 0.000 0.861 50 S HN 0.555 nan 8.310 nan 0.000 0.601 51 D N 0.001 120.333 120.400 -0.113 0.000 2.269 51 D HA 0.408 5.048 4.640 -0.000 0.000 0.244 51 D C -1.162 175.087 176.300 -0.085 0.000 0.992 51 D CA -0.413 53.523 54.000 -0.107 0.000 0.894 51 D CB 0.785 41.583 40.800 -0.004 0.000 1.248 51 D HN 0.134 nan 8.370 nan 0.000 0.468 52 Y N 0.791 121.146 120.300 0.092 0.000 2.397 52 Y HA 0.071 4.621 4.550 0.000 0.000 0.335 52 Y C 1.401 177.411 175.900 0.183 0.000 1.213 52 Y CA 0.083 58.289 58.100 0.176 0.000 1.391 52 Y CB 0.493 39.119 38.460 0.277 0.000 1.293 52 Y HN 0.012 nan 8.280 nan 0.000 0.557 53 Q N 1.193 121.212 119.800 0.365 0.000 2.352 53 Q HA 0.357 4.697 4.340 -0.000 0.000 0.260 53 Q C 0.378 176.591 176.000 0.356 0.000 0.976 53 Q CA -0.010 55.970 55.803 0.295 0.000 0.881 53 Q CB 0.880 29.757 28.738 0.231 0.000 1.235 53 Q HN 0.917 nan 8.270 nan 0.000 0.419 54 G N 1.312 110.307 108.800 0.325 0.000 2.753 54 G HA2 0.710 4.670 3.960 -0.000 0.000 0.285 54 G HA3 0.710 4.670 3.960 -0.000 0.000 0.285 54 G C -0.826 174.212 174.900 0.229 0.000 1.344 54 G CA -0.730 44.575 45.100 0.342 0.000 1.050 54 G HN 0.546 nan 8.290 nan 0.000 0.532 55 I N 0.191 120.851 120.570 0.149 0.000 2.466 55 I HA 0.378 4.548 4.170 -0.000 0.000 0.289 55 I C -0.792 175.360 176.117 0.059 0.000 1.026 55 I CA -0.430 60.900 61.300 0.050 0.000 1.078 55 I CB 2.230 40.138 38.000 -0.152 0.000 1.249 55 I HN 0.142 nan 8.210 nan 0.000 0.429 56 I N 5.444 126.095 120.570 0.135 0.000 2.377 56 I HA 0.380 4.550 4.170 -0.000 0.000 0.293 56 I C -0.280 175.885 176.117 0.080 0.000 0.987 56 I CA -0.329 61.038 61.300 0.111 0.000 1.185 56 I CB 1.707 39.786 38.000 0.130 0.000 1.341 56 I HN 0.586 nan 8.210 nan 0.000 0.455 57 E N 5.038 125.255 120.200 0.028 0.000 2.246 57 E HA 0.218 4.568 4.350 -0.000 0.000 0.266 57 E C -1.189 175.418 176.600 0.011 0.000 0.880 57 E CA -0.545 55.870 56.400 0.026 0.000 0.762 57 E CB 1.088 30.776 29.700 -0.020 0.000 1.180 57 E HN 0.518 nan 8.360 nan 0.000 0.416 58 D N 3.188 123.597 120.400 0.015 0.000 2.708 58 D HA -0.215 4.425 4.640 -0.000 0.000 0.236 58 D C 0.697 177.003 176.300 0.011 0.000 1.146 58 D CA 1.646 55.649 54.000 0.006 0.000 0.662 58 D CB -1.294 39.504 40.800 -0.004 0.000 1.059 58 D HN 0.957 nan 8.370 nan 0.000 0.428 59 G N -0.309 108.503 108.800 0.020 0.000 2.162 59 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.260 59 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.260 59 G C 0.104 175.027 174.900 0.039 0.000 0.976 59 G CA 0.689 45.804 45.100 0.026 0.000 0.655 59 G HN 0.638 nan 8.290 nan 0.000 0.533 60 E N -1.020 119.206 120.200 0.044 0.000 2.314 60 E HA 0.530 4.880 4.350 -0.000 0.000 0.272 60 E C -0.487 176.172 176.600 0.097 0.000 0.884 60 E CA -1.266 55.174 56.400 0.066 0.000 0.753 60 E CB 1.263 30.986 29.700 0.038 0.000 1.213 60 E HN 0.211 nan 8.360 nan 0.000 0.432 61 Y N 3.037 123.339 120.300 0.002 0.000 2.811 61 Y HA -0.054 4.496 4.550 -0.000 0.000 0.334 61 Y C 0.121 176.007 175.900 -0.023 0.000 1.247 61 Y CA 0.690 58.790 58.100 -0.001 0.000 1.526 61 Y CB 0.544 39.010 38.460 0.010 0.000 1.284 61 Y HN 0.383 nan 8.280 nan 0.000 0.586 62 K N 6.034 126.055 120.400 -0.631 0.000 2.127 62 K HA 0.122 4.442 4.320 -0.000 0.000 0.261 62 K C -0.273 175.931 176.600 -0.661 0.000 1.129 62 K CA -0.169 55.802 56.287 -0.526 0.000 0.993 62 K CB -0.364 31.871 32.500 -0.442 0.000 1.410 62 K HN 0.819 nan 8.250 nan 0.000 0.380 63 T N 0.122 114.475 114.554 -0.336 0.000 2.860 63 T HA 0.011 4.361 4.350 -0.000 0.000 0.299 63 T C 0.536 175.130 174.700 -0.177 0.000 1.045 63 T CA -0.789 61.210 62.100 -0.169 0.000 1.071 63 T CB 1.408 70.274 68.868 -0.003 0.000 0.985 63 T HN 0.387 nan 8.240 nan 0.000 0.537 64 S N 0.657 116.298 115.700 -0.098 0.000 2.558 64 S HA 0.059 4.528 4.470 -0.000 0.000 0.288 64 S C 1.305 175.849 174.600 -0.094 0.000 1.318 64 S CA -0.638 57.504 58.200 -0.097 0.000 1.056 64 S CB 0.107 63.292 63.200 -0.024 0.000 0.853 64 S HN 0.663 nan 8.310 nan 0.000 0.505 65 K N 2.296 122.624 120.400 -0.119 0.000 2.504 65 K HA -0.010 4.310 4.320 -0.000 0.000 0.195 65 K C 1.467 178.015 176.600 -0.087 0.000 1.036 65 K CA 0.888 57.107 56.287 -0.113 0.000 0.984 65 K CB -0.278 32.135 32.500 -0.145 0.000 0.788 65 K HN 0.710 nan 8.250 nan 0.000 0.488 66 S N -0.335 115.325 115.700 -0.066 0.000 2.663 66 S HA 0.147 4.617 4.470 -0.000 0.000 0.243 66 S C 0.476 175.065 174.600 -0.018 0.000 1.009 66 S CA -0.660 57.511 58.200 -0.048 0.000 0.988 66 S CB 0.222 63.394 63.200 -0.048 0.000 0.896 66 S HN 0.086 nan 8.310 nan 0.000 0.502 67 R N 1.128 121.620 120.500 -0.012 0.000 2.494 67 R HA 0.262 4.602 4.340 -0.000 0.000 0.291 67 R C 1.389 177.696 176.300 0.011 0.000 0.953 67 R CA 1.794 57.902 56.100 0.012 0.000 1.098 67 R CB -0.449 29.860 30.300 0.015 0.000 0.911 67 R HN 0.685 nan 8.270 nan 0.000 0.407 68 G N 2.115 110.929 108.800 0.023 0.000 2.279 68 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.223 68 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.223 68 G C 0.626 175.536 174.900 0.017 0.000 1.015 68 G CA 0.126 45.237 45.100 0.019 0.000 0.621 68 G HN 0.557 nan 8.290 nan 0.000 0.506 69 V N 1.847 121.770 119.914 0.014 0.000 2.490 69 V HA 0.163 4.283 4.120 -0.000 0.000 0.250 69 V C 2.679 178.785 176.094 0.020 0.000 1.061 69 V CA 3.163 65.470 62.300 0.011 0.000 1.064 69 V CB -0.584 31.240 31.823 0.002 0.000 0.670 69 V HN 0.956 nan 8.190 nan 0.000 0.461 70 G N -0.741 108.081 108.800 0.036 0.000 2.448 70 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.218 70 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.218 70 G C 1.483 176.398 174.900 0.025 0.000 1.135 70 G CA 0.896 46.019 45.100 0.038 0.000 0.784 70 G HN 0.546 nan 8.290 nan 0.000 0.543 71 I N 1.715 122.301 120.570 0.027 0.000 2.233 71 I HA -0.172 3.998 4.170 -0.000 0.000 0.243 71 I C 3.135 179.261 176.117 0.014 0.000 1.093 71 I CA 1.498 62.811 61.300 0.022 0.000 1.380 71 I CB -0.124 37.890 38.000 0.023 0.000 1.067 71 I HN 0.270 nan 8.210 nan 0.000 0.413 72 S N 0.006 115.712 115.700 0.011 0.000 2.383 72 S HA -0.173 4.297 4.470 -0.000 0.000 0.227 72 S C 1.881 176.485 174.600 0.006 0.000 1.026 72 S CA 0.672 58.877 58.200 0.008 0.000 0.981 72 S CB -0.394 62.810 63.200 0.007 0.000 0.818 72 S HN 0.389 nan 8.310 nan 0.000 0.472 73 Q N 1.530 121.331 119.800 0.003 0.000 2.364 73 Q HA 0.151 4.491 4.340 -0.000 0.000 0.207 73 Q C 0.501 176.496 176.000 -0.009 0.000 0.970 73 Q CA 0.677 56.477 55.803 -0.005 0.000 0.888 73 Q CB -0.368 28.359 28.738 -0.018 0.000 0.951 73 Q HN 0.635 nan 8.270 nan 0.000 0.469 74 N N -0.327 118.370 118.700 -0.005 0.000 2.351 74 N HA 0.040 4.780 4.740 -0.000 0.000 0.254 74 N C 0.878 176.392 175.510 0.006 0.000 1.241 74 N CA 0.204 53.255 53.050 0.000 0.000 0.883 74 N CB 0.851 39.337 38.487 -0.002 0.000 1.202 74 N HN 0.113 nan 8.380 nan 0.000 0.512 75 S N -0.384 115.318 115.700 0.003 0.000 2.399 75 S HA -0.170 4.300 4.470 -0.000 0.000 0.231 75 S C 1.562 176.153 174.600 -0.016 0.000 1.022 75 S CA 1.735 59.933 58.200 -0.002 0.000 0.983 75 S CB -0.634 62.566 63.200 -0.001 0.000 0.803 75 S HN 0.429 nan 8.310 nan 0.000 0.480 76 D N 0.877 121.259 120.400 -0.030 0.000 2.347 76 D HA 0.199 4.839 4.640 -0.000 0.000 0.213 76 D C 0.699 176.964 176.300 -0.058 0.000 0.985 76 D CA 0.510 54.468 54.000 -0.072 0.000 0.879 76 D CB -0.291 40.426 40.800 -0.137 0.000 0.919 76 D HN 0.427 nan 8.370 nan 0.000 0.526 77 N N -0.614 118.077 118.700 -0.015 0.000 2.932 77 N HA 0.109 4.849 4.740 -0.000 0.000 0.242 77 N C 0.011 175.541 175.510 0.033 0.000 1.351 77 N CA -0.447 52.608 53.050 0.008 0.000 0.785 77 N CB 0.940 39.438 38.487 0.018 0.000 1.501 77 N HN 0.051 nan 8.380 nan 0.000 0.584 78 L N 3.213 124.455 121.223 0.032 0.000 2.353 78 L HA 0.148 4.488 4.340 -0.000 0.000 0.220 78 L C 1.651 178.561 176.870 0.067 0.000 1.133 78 L CA 1.365 56.231 54.840 0.043 0.000 0.798 78 L CB -0.111 41.971 42.059 0.037 0.000 0.922 78 L HN 0.639 nan 8.230 nan 0.000 0.445 79 L N -1.028 120.240 121.223 0.075 0.000 2.191 79 L HA -0.195 4.145 4.340 -0.000 0.000 0.212 79 L C 2.129 179.087 176.870 0.147 0.000 1.103 79 L CA 0.674 55.577 54.840 0.104 0.000 0.769 79 L CB -0.764 41.353 42.059 0.098 0.000 0.908 79 L HN 0.343 nan 8.230 nan 0.000 0.438 80 N N 0.323 119.109 118.700 0.144 0.000 2.223 80 N HA -0.181 4.559 4.740 -0.000 0.000 0.185 80 N C 1.810 177.386 175.510 0.110 0.000 1.016 80 N CA 1.129 54.306 53.050 0.211 0.000 0.863 80 N CB -0.209 38.384 38.487 0.176 0.000 0.983 80 N HN 0.211 nan 8.380 nan 0.000 0.429 81 L N 1.682 122.948 121.223 0.071 0.000 2.027 81 L HA -0.076 4.264 4.340 -0.000 0.000 0.206 81 L C 1.870 178.818 176.870 0.131 0.000 1.074 81 L CA 1.730 56.615 54.840 0.076 0.000 0.745 81 L CB -0.374 41.725 42.059 0.067 0.000 0.898 81 L HN -0.031 nan 8.230 nan 0.000 0.433 82 K N -1.151 119.326 120.400 0.129 0.000 2.057 82 K HA -0.128 4.192 4.320 -0.000 0.000 0.206 82 K C 2.331 179.037 176.600 0.178 0.000 1.050 82 K CA 1.481 57.849 56.287 0.135 0.000 0.935 82 K CB -0.400 32.173 32.500 0.121 0.000 0.715 82 K HN 0.345 nan 8.250 nan 0.000 0.439 83 S N 0.415 116.255 115.700 0.234 0.000 2.383 83 S HA -0.133 4.337 4.470 -0.000 0.000 0.227 83 S C 1.746 176.567 174.600 0.368 0.000 1.026 83 S CA 0.764 59.166 58.200 0.338 0.000 0.981 83 S CB -0.265 63.203 63.200 0.447 0.000 0.818 83 S HN 0.317 nan 8.310 nan 0.000 0.472 84 F N 2.299 122.166 119.950 -0.139 0.000 2.102 84 F HA -0.003 4.524 4.527 0.000 0.000 0.298 84 F C 2.175 178.006 175.800 0.052 0.000 1.105 84 F CA 1.997 59.684 58.000 -0.521 0.000 1.239 84 F CB -0.587 37.831 39.000 -0.970 0.000 0.991 84 F HN 0.286 nan 8.300 nan 0.000 0.474 85 E N 0.103 120.344 120.200 0.069 0.000 2.072 85 E HA -0.167 4.183 4.350 -0.000 0.000 0.191 85 E C 2.375 178.985 176.600 0.017 0.000 0.985 85 E CA 0.991 57.381 56.400 -0.016 0.000 0.801 85 E CB -0.453 29.276 29.700 0.049 0.000 0.750 85 E HN 0.477 nan 8.360 nan 0.000 0.452 86 A N 1.204 124.085 122.820 0.102 0.000 1.902 86 A HA -0.106 4.214 4.320 -0.000 0.000 0.217 86 A C 2.431 180.068 177.584 0.088 0.000 1.181 86 A CA 1.740 53.836 52.037 0.099 0.000 0.623 86 A CB -1.079 18.008 19.000 0.144 0.000 0.818 86 A HN 0.361 nan 8.150 nan 0.000 0.443 87 G N -0.534 108.389 108.800 0.205 0.000 2.422 87 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.218 87 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.218 87 G C 1.526 176.224 174.900 -0.337 0.000 1.140 87 G CA 0.841 46.007 45.100 0.110 0.000 0.775 87 G HN 0.417 nan 8.290 nan 0.000 0.545 88 L N 0.434 121.474 121.223 -0.305 0.000 2.093 88 L HA -0.081 4.259 4.340 -0.000 0.000 0.208 88 L C 3.145 179.896 176.870 -0.199 0.000 1.085 88 L CA 1.466 56.073 54.840 -0.388 0.000 0.755 88 L CB -0.616 41.250 42.059 -0.323 0.000 0.904 88 L HN 0.178 nan 8.230 nan 0.000 0.435 89 T N -1.249 113.240 114.554 -0.108 0.000 2.777 89 T HA -0.164 4.186 4.350 -0.000 0.000 0.266 89 T C 1.878 176.564 174.700 -0.024 0.000 1.040 89 T CA 1.822 63.907 62.100 -0.025 0.000 1.141 89 T CB -0.178 68.675 68.868 -0.025 0.000 0.868 89 T HN 0.339 nan 8.240 nan 0.000 0.444 90 T N 2.133 116.644 114.554 -0.071 0.000 2.708 90 T HA 0.012 4.362 4.350 -0.000 0.000 0.266 90 T C 1.967 176.586 174.700 -0.134 0.000 1.037 90 T CA 0.957 63.007 62.100 -0.083 0.000 1.146 90 T CB -0.410 68.423 68.868 -0.058 0.000 0.865 90 T HN 0.311 nan 8.240 nan 0.000 0.435 91 I N 1.060 121.505 120.570 -0.207 0.000 2.226 91 I HA -0.188 3.982 4.170 -0.000 0.000 0.245 91 I C 2.695 178.726 176.117 -0.143 0.000 1.100 91 I CA 0.966 62.120 61.300 -0.243 0.000 1.374 91 I CB -0.342 37.415 38.000 -0.406 0.000 1.057 91 I HN 0.182 nan 8.210 nan 0.000 0.413 92 S N 0.539 116.169 115.700 -0.117 0.000 2.370 92 S HA -0.208 4.262 4.470 -0.000 0.000 0.226 92 S C 1.922 176.464 174.600 -0.097 0.000 1.033 92 S CA 1.346 59.487 58.200 -0.097 0.000 1.011 92 S CB -0.223 62.927 63.200 -0.082 0.000 0.852 92 S HN 0.384 nan 8.310 nan 0.000 0.457 93 K N 0.771 121.142 120.400 -0.049 0.000 2.209 93 K HA -0.073 4.247 4.320 -0.000 0.000 0.204 93 K C 1.100 177.581 176.600 -0.199 0.000 1.048 93 K CA 1.206 57.418 56.287 -0.125 0.000 0.940 93 K CB -0.136 32.260 32.500 -0.174 0.000 0.729 93 K HN 0.258 nan 8.250 nan 0.000 0.451 94 D N -0.550 119.699 120.400 -0.252 0.000 2.347 94 D HA -0.053 4.587 4.640 -0.000 0.000 0.215 94 D C 1.161 177.052 176.300 -0.683 0.000 0.976 94 D CA 1.108 54.862 54.000 -0.409 0.000 0.884 94 D CB 0.188 40.715 40.800 -0.454 0.000 0.915 94 D HN 0.378 nan 8.370 nan 0.000 0.526 95 H N -1.862 116.914 119.070 -0.490 0.000 2.800 95 H HA 0.235 4.791 4.556 0.000 0.000 0.257 95 H C -0.281 174.506 175.328 -0.903 0.000 0.967 95 H CA 0.113 55.704 56.048 -0.761 0.000 1.192 95 H CB 0.562 29.642 29.762 -1.137 0.000 1.441 95 H HN -0.094 nan 8.280 nan 0.000 0.461 96 F N 1.801 121.580 119.950 -0.286 0.000 2.532 96 F HA 0.300 4.827 4.527 -0.000 0.000 0.365 96 F C 0.145 175.856 175.800 -0.148 0.000 1.112 96 F CA -1.434 56.202 58.000 -0.608 0.000 1.082 96 F CB 0.964 39.249 39.000 -1.190 0.000 1.319 96 F HN -0.082 nan 8.300 nan 0.000 0.457 97 S N 0.061 115.910 115.700 0.250 0.000 2.562 97 S HA 0.066 4.536 4.470 -0.000 0.000 0.281 97 S C 1.446 176.188 174.600 0.236 0.000 1.333 97 S CA 0.108 58.404 58.200 0.160 0.000 1.052 97 S CB 1.041 64.311 63.200 0.117 0.000 0.884 97 S HN 0.773 nan 8.310 nan 0.000 0.506 98 T N 0.585 115.082 114.554 -0.096 0.000 2.977 98 T HA -0.043 4.307 4.350 -0.000 0.000 0.271 98 T C 1.353 176.089 174.700 0.061 0.000 1.105 98 T CA 0.719 62.701 62.100 -0.197 0.000 1.116 98 T CB -0.297 68.289 68.868 -0.470 0.000 0.878 98 T HN 0.598 nan 8.240 nan 0.000 0.509 99 K N 1.421 121.861 120.400 0.067 0.000 2.365 99 K HA 0.123 4.443 4.320 -0.000 0.000 0.197 99 K C 2.071 178.731 176.600 0.101 0.000 1.042 99 K CA 1.086 57.415 56.287 0.071 0.000 0.987 99 K CB 0.184 32.705 32.500 0.035 0.000 0.779 99 K HN 0.680 nan 8.250 nan 0.000 0.484 100 S N -1.627 114.173 115.700 0.167 0.000 2.787 100 S HA 0.210 4.680 4.470 -0.000 0.000 0.255 100 S C -0.185 174.375 174.600 -0.066 0.000 1.051 100 S CA -0.688 57.540 58.200 0.046 0.000 1.124 100 S CB 0.083 63.270 63.200 -0.022 0.000 1.104 100 S HN 0.027 nan 8.310 nan 0.000 0.623 101 Y N 1.115 121.556 120.300 0.235 0.000 2.477 101 Y HA 0.625 5.175 4.550 -0.000 0.000 0.347 101 Y C -0.236 175.868 175.900 0.339 0.000 0.981 101 Y CA -1.539 56.722 58.100 0.269 0.000 1.033 101 Y CB 1.006 39.669 38.460 0.338 0.000 1.245 101 Y HN 0.074 nan 8.280 nan 0.000 0.455 102 I N 3.278 124.068 120.570 0.366 0.000 2.396 102 I HA 0.086 4.256 4.170 -0.000 0.000 0.292 102 I C -0.224 176.008 176.117 0.192 0.000 0.999 102 I CA -0.748 60.711 61.300 0.266 0.000 1.310 102 I CB 0.489 38.544 38.000 0.093 0.000 1.404 102 I HN 0.482 nan 8.210 nan 0.000 0.496 103 F N 6.635 126.594 119.950 0.016 0.000 2.420 103 F HA 0.319 4.846 4.527 -0.000 0.000 0.352 103 F C 0.250 175.898 175.800 -0.255 0.000 1.108 103 F CA -0.375 57.450 58.000 -0.292 0.000 1.162 103 F CB 0.568 39.432 39.000 -0.228 0.000 1.118 103 F HN 0.539 nan 8.300 nan 0.000 0.510 104 Q N 5.715 124.804 119.800 -1.184 0.000 2.333 104 Q HA 0.237 4.577 4.340 -0.000 0.000 0.265 104 Q C -0.692 174.501 176.000 -1.345 0.000 0.989 104 Q CA -0.880 54.275 55.803 -1.081 0.000 0.842 104 Q CB 1.097 29.477 28.738 -0.596 0.000 1.262 104 Q HN 0.601 nan 8.270 nan 0.000 0.451 105 E N 2.191 121.698 120.200 -1.156 0.000 2.452 105 E HA 0.017 4.367 4.350 -0.000 0.000 0.261 105 E C 0.019 176.397 176.600 -0.370 0.000 0.987 105 E CA 0.363 56.406 56.400 -0.595 0.000 0.926 105 E CB 0.486 29.986 29.700 -0.333 0.000 0.934 105 E HN 0.804 nan 8.360 nan 0.000 0.452 106 G N 2.687 111.375 108.800 -0.187 0.000 2.202 106 G HA2 -0.097 3.862 3.960 -0.000 0.000 0.251 106 G HA3 -0.097 3.862 3.960 -0.000 0.000 0.251 106 G C 0.624 175.439 174.900 -0.141 0.000 1.219 106 G CA -0.165 44.860 45.100 -0.124 0.000 0.943 106 G HN 0.361 nan 8.290 nan 0.000 0.465 107 Q N 2.128 121.835 119.800 -0.154 0.000 2.378 107 Q HA 0.051 4.391 4.340 -0.000 0.000 0.229 107 Q C 1.452 177.250 176.000 -0.336 0.000 0.882 107 Q CA 0.539 56.171 55.803 -0.285 0.000 0.936 107 Q CB 0.306 28.782 28.738 -0.437 0.000 1.092 107 Q HN 0.867 nan 8.270 nan 0.000 0.535 108 Y N 0.314 120.540 120.300 -0.123 0.000 2.365 108 Y HA 0.106 4.655 4.550 -0.000 0.000 0.293 108 Y C 0.929 176.762 175.900 -0.112 0.000 1.119 108 Y CA 0.422 58.464 58.100 -0.097 0.000 1.203 108 Y CB 0.548 38.966 38.460 -0.070 0.000 1.026 108 Y HN -0.090 nan 8.280 nan 0.000 0.549 109 L N 2.457 123.672 121.223 -0.014 0.000 2.276 109 L HA 0.278 4.618 4.340 -0.000 0.000 0.286 109 L C -0.462 176.307 176.870 -0.169 0.000 1.024 109 L CA -0.895 53.853 54.840 -0.153 0.000 0.826 109 L CB 0.534 42.480 42.059 -0.188 0.000 1.211 109 L HN 0.192 nan 8.230 nan 0.000 0.422 110 N N 2.419 121.004 118.700 -0.193 0.000 2.413 110 N HA 0.125 4.865 4.740 -0.000 0.000 0.266 110 N C 0.602 176.014 175.510 -0.162 0.000 1.238 110 N CA -0.768 52.188 53.050 -0.157 0.000 0.972 110 N CB 0.952 39.357 38.487 -0.136 0.000 1.210 110 N HN 0.411 nan 8.380 nan 0.000 0.547 111 K N -0.339 119.993 120.400 -0.114 0.000 2.032 111 K HA -0.127 4.193 4.320 -0.000 0.000 0.209 111 K C 1.732 178.268 176.600 -0.106 0.000 1.048 111 K CA 1.641 57.873 56.287 -0.092 0.000 0.927 111 K CB -0.634 31.831 32.500 -0.058 0.000 0.712 111 K HN 0.619 nan 8.250 nan 0.000 0.441 112 A N 0.308 123.066 122.820 -0.102 0.000 1.902 112 A HA -0.147 4.173 4.320 -0.000 0.000 0.217 112 A C 2.202 179.704 177.584 -0.137 0.000 1.181 112 A CA 2.214 54.197 52.037 -0.090 0.000 0.623 112 A CB -1.065 17.894 19.000 -0.069 0.000 0.818 112 A HN 0.471 nan 8.150 nan 0.000 0.443 113 T N 0.291 114.708 114.554 -0.228 0.000 2.737 113 T HA -0.073 4.277 4.350 -0.000 0.000 0.265 113 T C 1.802 176.139 174.700 -0.606 0.000 1.038 113 T CA 1.477 63.325 62.100 -0.420 0.000 1.144 113 T CB -0.396 68.156 68.868 -0.528 0.000 0.866 113 T HN 0.423 nan 8.240 nan 0.000 0.434 114 I N 1.064 121.361 120.570 -0.455 0.000 2.226 114 I HA -0.232 3.938 4.170 -0.000 0.000 0.245 114 I C 2.798 178.869 176.117 -0.077 0.000 1.100 114 I CA 1.374 62.504 61.300 -0.284 0.000 1.374 114 I CB -0.435 37.471 38.000 -0.157 0.000 1.057 114 I HN 0.317 nan 8.210 nan 0.000 0.413 115 Q N 0.512 120.272 119.800 -0.068 0.000 2.096 115 Q HA -0.237 4.103 4.340 -0.000 0.000 0.204 115 Q C 1.838 177.864 176.000 0.043 0.000 0.982 115 Q CA 1.725 57.526 55.803 -0.003 0.000 0.850 115 Q CB -0.147 28.582 28.738 -0.014 0.000 0.901 115 Q HN 0.486 nan 8.270 nan 0.000 0.422 116 D N -0.304 120.118 120.400 0.036 0.000 2.104 116 D HA -0.171 4.469 4.640 -0.000 0.000 0.194 116 D C 1.518 177.985 176.300 0.278 0.000 0.994 116 D CA 0.952 55.030 54.000 0.130 0.000 0.830 116 D CB -0.280 40.604 40.800 0.141 0.000 0.959 116 D HN 0.351 nan 8.370 nan 0.000 0.452 117 W N 0.975 122.291 121.300 0.027 0.000 2.374 117 W HA 0.049 4.709 4.660 -0.001 0.000 0.288 117 W C 2.220 178.759 176.519 0.034 0.000 1.218 117 W CA 0.181 57.546 57.345 0.033 0.000 1.245 117 W CB -0.988 28.497 29.460 0.042 0.000 1.126 117 W HN 0.027 nan 8.180 nan 0.000 0.545 118 L N -0.555 120.820 121.223 0.254 0.000 2.492 118 L HA 0.166 4.506 4.340 -0.000 0.000 0.223 118 L C 1.690 178.623 176.870 0.105 0.000 1.132 118 L CA 0.144 55.076 54.840 0.153 0.000 0.850 118 L CB -1.109 41.014 42.059 0.107 0.000 0.966 118 L HN -0.182 nan 8.230 nan 0.000 0.454 119 G N 0.101 108.965 108.800 0.106 0.000 2.634 119 G HA2 0.232 4.192 3.960 -0.000 0.000 0.255 119 G HA3 0.232 4.192 3.960 -0.000 0.000 0.255 119 G C -0.127 174.809 174.900 0.061 0.000 1.205 119 G CA -0.571 44.572 45.100 0.070 0.000 0.884 119 G HN 0.139 nan 8.290 nan 0.000 0.549 120 R N 0.063 120.584 120.500 0.035 0.000 2.590 120 R HA 0.108 4.448 4.340 -0.000 0.000 0.274 120 R C 0.517 176.835 176.300 0.029 0.000 1.061 120 R CA -0.180 55.934 56.100 0.023 0.000 1.081 120 R CB 0.716 31.017 30.300 0.002 0.000 0.984 120 R HN 0.501 nan 8.270 nan 0.000 0.448 121 K N 1.737 122.153 120.400 0.026 0.000 2.448 121 K HA 0.018 4.338 4.320 -0.000 0.000 0.278 121 K C -0.486 176.123 176.600 0.015 0.000 1.009 121 K CA 0.310 56.610 56.287 0.021 0.000 0.995 121 K CB 0.491 32.999 32.500 0.013 0.000 0.917 121 K HN 0.789 nan 8.250 nan 0.000 0.481 122 S N 0.721 116.431 115.700 0.016 0.000 2.636 122 S HA 0.115 4.585 4.470 -0.000 0.000 0.268 122 S C 0.575 175.183 174.600 0.013 0.000 1.159 122 S CA -0.285 57.922 58.200 0.011 0.000 0.815 122 S CB 1.017 64.223 63.200 0.011 0.000 1.130 122 S HN 0.608 nan 8.310 nan 0.000 0.471 123 S N 0.822 116.528 115.700 0.010 0.000 2.442 123 S HA -0.048 4.422 4.470 -0.000 0.000 0.236 123 S C 1.470 176.078 174.600 0.015 0.000 1.007 123 S CA 1.335 59.541 58.200 0.011 0.000 0.965 123 S CB -0.847 62.358 63.200 0.007 0.000 0.773 123 S HN 0.679 nan 8.310 nan 0.000 0.504 124 S N 1.705 117.414 115.700 0.016 0.000 2.478 124 S HA 0.180 4.650 4.470 -0.000 0.000 0.222 124 S C 0.763 175.380 174.600 0.028 0.000 1.008 124 S CA 0.374 58.585 58.200 0.019 0.000 0.928 124 S CB -0.298 62.911 63.200 0.015 0.000 0.781 124 S HN 0.651 nan 8.310 nan 0.000 0.518 125 N N 1.104 119.823 118.700 0.032 0.000 2.765 125 N HA 0.277 5.016 4.740 -0.000 0.000 0.277 125 N C -2.369 173.170 175.510 0.048 0.000 1.750 125 N CA -1.932 51.146 53.050 0.048 0.000 0.827 125 N CB 1.045 39.563 38.487 0.051 0.000 1.200 125 N HN -0.058 nan 8.380 nan 0.000 0.494 126 P HA -0.082 nan 4.420 nan 0.000 0.226 126 P C 0.161 177.478 177.300 0.028 0.000 1.153 126 P CA 1.083 64.201 63.100 0.030 0.000 0.777 126 P CB 0.427 32.143 31.700 0.026 0.000 0.794 127 E N -0.092 120.146 120.200 0.063 0.000 2.489 127 E HA 0.129 4.479 4.350 -0.000 0.000 0.193 127 E C 1.198 177.824 176.600 0.043 0.000 1.057 127 E CA -0.353 56.080 56.400 0.055 0.000 0.866 127 E CB -0.182 29.641 29.700 0.206 0.000 0.916 127 E HN 0.197 nan 8.360 nan 0.000 0.500 128 G N 0.955 109.796 108.800 0.068 0.000 2.380 128 G HA2 0.039 3.999 3.960 -0.000 0.000 0.242 128 G HA3 0.039 3.999 3.960 -0.000 0.000 0.242 128 G C 0.563 175.476 174.900 0.022 0.000 1.298 128 G CA -0.279 44.867 45.100 0.075 0.000 0.878 128 G HN 0.137 nan 8.290 nan 0.000 0.542 129 L N 1.862 123.108 121.223 0.038 0.000 2.509 129 L HA 0.116 4.456 4.340 -0.000 0.000 0.222 129 L C 1.037 177.940 176.870 0.055 0.000 1.123 129 L CA -0.010 54.838 54.840 0.013 0.000 0.856 129 L CB -0.229 41.844 42.059 0.024 0.000 0.985 129 L HN 0.401 nan 8.230 nan 0.000 0.456 130 N N 0.562 119.303 118.700 0.068 0.000 2.495 130 N HA 0.281 5.021 4.740 -0.000 0.000 0.280 130 N C -2.359 173.186 175.510 0.058 0.000 1.168 130 N CA -1.389 51.707 53.050 0.078 0.000 0.978 130 N CB 0.936 39.452 38.487 0.048 0.000 1.191 130 N HN -0.156 nan 8.380 nan 0.000 0.497 131 P HA 0.080 nan 4.420 nan 0.000 0.272 131 P C -0.342 176.961 177.300 0.005 0.000 1.230 131 P CA -0.129 62.999 63.100 0.047 0.000 0.788 131 P CB 0.502 32.247 31.700 0.076 0.000 0.949 132 S N 0.421 116.122 115.700 0.002 0.000 2.573 132 S HA 0.031 4.501 4.470 -0.000 0.000 0.277 132 S C 0.286 174.867 174.600 -0.030 0.000 1.346 132 S CA -0.107 58.087 58.200 -0.010 0.000 1.034 132 S CB -0.191 63.005 63.200 -0.007 0.000 0.879 132 S HN 0.515 nan 8.310 nan 0.000 0.528 133 D N 1.309 121.688 120.400 -0.034 0.000 2.383 133 D HA 0.057 4.697 4.640 -0.000 0.000 0.252 133 D C 0.716 176.987 176.300 -0.047 0.000 1.166 133 D CA -0.251 53.718 54.000 -0.052 0.000 0.879 133 D CB 0.394 41.169 40.800 -0.041 0.000 1.164 133 D HN 0.552 nan 8.370 nan 0.000 0.462 134 N N 2.904 121.565 118.700 -0.065 0.000 2.205 134 N HA 0.093 4.833 4.740 -0.000 0.000 0.201 134 N C 1.285 176.760 175.510 -0.058 0.000 1.128 134 N CA 0.454 53.470 53.050 -0.057 0.000 0.867 134 N CB 0.306 38.757 38.487 -0.061 0.000 0.996 134 N HN 0.546 nan 8.380 nan 0.000 0.503 135 G N 0.358 109.120 108.800 -0.063 0.000 2.189 135 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.267 135 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.267 135 G C -0.346 174.521 174.900 -0.056 0.000 0.975 135 G CA 0.474 45.544 45.100 -0.050 0.000 0.644 135 G HN 0.491 nan 8.290 nan 0.000 0.537 136 K N 0.334 120.685 120.400 -0.081 0.000 2.258 136 K HA 0.385 4.705 4.320 -0.000 0.000 0.284 136 K C 1.120 177.663 176.600 -0.095 0.000 1.051 136 K CA -0.270 55.969 56.287 -0.081 0.000 0.923 136 K CB 1.033 33.481 32.500 -0.086 0.000 1.046 136 K HN 0.272 nan 8.250 nan 0.000 0.474 137 K N 1.260 121.635 120.400 -0.041 0.000 2.243 137 K HA -0.013 4.307 4.320 -0.000 0.000 0.201 137 K C 0.159 176.811 176.600 0.087 0.000 1.051 137 K CA 0.531 56.839 56.287 0.035 0.000 0.970 137 K CB 0.231 32.718 32.500 -0.022 0.000 0.755 137 K HN 0.488 nan 8.250 nan 0.000 0.465 138 E N 1.118 121.308 120.200 -0.016 0.000 2.437 138 E HA -0.043 4.307 4.350 -0.000 0.000 0.263 138 E C 0.953 177.626 176.600 0.123 0.000 1.030 138 E CA 0.235 56.627 56.400 -0.013 0.000 0.934 138 E CB 0.757 30.438 29.700 -0.031 0.000 0.943 138 E HN 0.191 nan 8.360 nan 0.000 0.444 139 A N 4.270 127.185 122.820 0.159 0.000 1.858 139 A HA -0.228 4.092 4.320 -0.000 0.000 0.216 139 A C 1.567 179.212 177.584 0.102 0.000 1.190 139 A CA 1.633 53.823 52.037 0.255 0.000 0.617 139 A CB -0.529 18.593 19.000 0.202 0.000 0.827 139 A HN 0.716 nan 8.150 nan 0.000 0.443 140 N N -0.837 117.893 118.700 0.049 0.000 2.573 140 N HA -0.094 4.646 4.740 -0.000 0.000 0.187 140 N C 0.909 176.411 175.510 -0.013 0.000 1.107 140 N CA 1.045 54.104 53.050 0.014 0.000 0.918 140 N CB -0.035 38.459 38.487 0.012 0.000 0.966 140 N HN 0.439 nan 8.380 nan 0.000 0.448 141 K N 0.385 120.767 120.400 -0.030 0.000 2.462 141 K HA 0.099 4.419 4.320 -0.000 0.000 0.201 141 K C 0.633 177.171 176.600 -0.103 0.000 1.268 141 K CA -0.166 56.089 56.287 -0.054 0.000 0.933 141 K CB 1.023 33.497 32.500 -0.042 0.000 1.162 141 K HN 0.355 nan 8.250 nan 0.000 0.527 142 R N 1.934 122.328 120.500 -0.175 0.000 2.784 142 R HA 0.130 4.470 4.340 -0.000 0.000 0.266 142 R C -0.223 175.931 176.300 -0.244 0.000 1.044 142 R CA -0.162 55.774 56.100 -0.273 0.000 1.151 142 R CB -0.050 29.907 30.300 -0.571 0.000 1.037 142 R HN -0.211 nan 8.270 nan 0.000 0.478 143 N N 2.428 120.996 118.700 -0.219 0.000 2.497 143 N HA 0.258 4.998 4.740 -0.000 0.000 0.271 143 N C -2.208 173.120 175.510 -0.303 0.000 1.142 143 N CA -1.519 51.413 53.050 -0.197 0.000 0.965 143 N CB 0.997 39.410 38.487 -0.124 0.000 1.077 143 N HN 0.514 nan 8.380 nan 0.000 0.462 144 P HA 0.355 nan 4.420 nan 0.000 0.285 144 P C -0.432 176.544 177.300 -0.539 0.000 1.285 144 P CA -0.658 62.141 63.100 -0.501 0.000 0.854 144 P CB 1.441 32.789 31.700 -0.586 0.000 1.180 145 I N 2.128 122.479 120.570 -0.365 0.000 2.347 145 I HA 0.045 4.215 4.170 -0.000 0.000 0.294 145 I C 1.159 177.114 176.117 -0.269 0.000 1.090 145 I CA 0.052 61.210 61.300 -0.237 0.000 1.314 145 I CB -0.808 37.134 38.000 -0.097 0.000 1.423 145 I HN 0.350 nan 8.210 nan 0.000 0.503 146 Y N 5.191 125.479 120.300 -0.021 0.000 2.314 146 Y HA 0.029 4.578 4.550 -0.001 0.000 0.294 146 Y C 1.178 177.077 175.900 -0.002 0.000 1.119 146 Y CA 0.600 58.688 58.100 -0.020 0.000 1.179 146 Y CB 0.023 38.471 38.460 -0.020 0.000 1.025 146 Y HN 0.223 nan 8.280 nan 0.000 0.541 147 V N 1.139 121.146 119.914 0.154 0.000 2.347 147 V HA 0.200 4.320 4.120 -0.000 0.000 0.280 147 V C 0.348 176.483 176.094 0.067 0.000 1.021 147 V CA -0.493 61.876 62.300 0.114 0.000 0.847 147 V CB 1.521 33.419 31.823 0.125 0.000 0.990 147 V HN 0.067 nan 8.190 nan 0.000 0.444 148 Q N 3.255 123.076 119.800 0.034 0.000 2.402 148 Q HA 0.204 4.544 4.340 -0.000 0.000 0.231 148 Q C 0.392 176.365 176.000 -0.044 0.000 0.888 148 Q CA 0.769 56.572 55.803 -0.001 0.000 0.938 148 Q CB 0.665 29.398 28.738 -0.010 0.000 1.086 148 Q HN 0.908 nan 8.270 nan 0.000 0.543 149 Q N -1.036 118.707 119.800 -0.095 0.000 2.472 149 Q HA 0.564 4.904 4.340 -0.000 0.000 0.281 149 Q C -1.362 174.613 176.000 -0.042 0.000 0.997 149 Q CA -0.781 54.934 55.803 -0.147 0.000 0.828 149 Q CB 1.424 29.934 28.738 -0.380 0.000 1.443 149 Q HN 0.090 nan 8.270 nan 0.000 0.390 150 I N 0.833 121.474 120.570 0.118 0.000 2.607 150 I HA 0.455 4.625 4.170 -0.000 0.000 0.290 150 I C -0.981 175.327 176.117 0.320 0.000 1.129 150 I CA -0.498 60.975 61.300 0.289 0.000 1.042 150 I CB 2.477 40.636 38.000 0.266 0.000 1.242 150 I HN 0.668 nan 8.210 nan 0.000 0.421 151 E N 4.410 124.845 120.200 0.391 0.000 2.340 151 E HA 0.384 4.734 4.350 -0.000 0.000 0.273 151 E C -1.471 175.199 176.600 0.116 0.000 0.891 151 E CA -0.820 55.709 56.400 0.214 0.000 0.757 151 E CB 3.363 33.182 29.700 0.199 0.000 1.231 151 E HN 0.514 nan 8.360 nan 0.000 0.439 152 E N 2.216 122.462 120.200 0.076 0.000 2.199 152 E HA 0.260 4.610 4.350 -0.000 0.000 0.269 152 E C -1.291 175.329 176.600 0.033 0.000 0.899 152 E CA -0.423 56.008 56.400 0.052 0.000 0.772 152 E CB 1.448 31.175 29.700 0.045 0.000 1.155 152 E HN 0.379 nan 8.360 nan 0.000 0.408 153 Q N 2.777 122.593 119.800 0.027 0.000 2.340 153 Q HA 0.331 4.671 4.340 -0.000 0.000 0.268 153 Q C -1.451 174.391 176.000 -0.262 0.000 1.031 153 Q CA -0.969 54.830 55.803 -0.007 0.000 0.804 153 Q CB 2.064 30.892 28.738 0.149 0.000 1.286 153 Q HN 0.461 nan 8.270 nan 0.000 0.448 154 D N 1.332 121.417 120.400 -0.525 0.000 2.185 154 D HA 0.428 5.068 4.640 -0.000 0.000 0.247 154 D C -0.898 174.792 176.300 -1.017 0.000 1.027 154 D CA -0.029 53.632 54.000 -0.566 0.000 0.861 154 D CB 1.117 41.715 40.800 -0.336 0.000 1.202 154 D HN 0.304 nan 8.370 nan 0.000 0.453 158 Q N 1.339 121.130 119.800 -0.016 0.000 2.256 158 Q HA 0.402 4.742 4.340 -0.000 0.000 0.254 158 Q C -1.062 174.949 176.000 0.017 0.000 0.916 158 Q CA -0.506 55.313 55.803 0.028 0.000 0.932 158 Q CB 1.014 29.806 28.738 0.091 0.000 1.207 158 Q HN 0.580 nan 8.270 nan 0.000 0.426 159 N N 0.804 119.520 118.700 0.025 0.000 2.549 159 N HA 0.409 5.149 4.740 -0.000 0.000 0.281 159 N C -0.135 175.394 175.510 0.031 0.000 1.084 159 N CA 0.903 53.963 53.050 0.018 0.000 0.862 159 N CB 0.461 38.950 38.487 0.003 0.000 1.333 159 N HN 1.347 nan 8.380 nan 0.000 0.523 160 N N 1.992 120.710 118.700 0.030 0.000 2.725 160 N HA -0.083 4.657 4.740 -0.000 0.000 0.251 160 N C 1.190 176.727 175.510 0.046 0.000 1.031 160 N CA 1.518 54.585 53.050 0.029 0.000 0.720 160 N CB -2.191 36.307 38.487 0.019 0.000 0.930 160 N HN 1.814 nan 8.380 nan 0.000 0.543 161 G N -3.931 104.910 108.800 0.069 0.000 2.155 161 G HA2 0.349 4.309 3.960 -0.000 0.000 0.257 161 G HA3 0.349 4.309 3.960 -0.000 0.000 0.257 161 G C 0.303 175.326 174.900 0.205 0.000 0.983 161 G CA 2.108 47.270 45.100 0.103 0.000 0.676 161 G HN 2.370 nan 8.290 nan 0.000 0.528 162 K N -0.145 120.349 120.400 0.156 0.000 2.375 162 K HA 0.881 5.201 4.320 -0.000 0.000 0.249 162 K C -0.075 176.524 176.600 -0.002 0.000 0.942 162 K CA -0.639 55.712 56.287 0.108 0.000 0.806 162 K CB 1.329 33.853 32.500 0.040 0.000 1.227 162 K HN 0.605 nan 8.250 nan 0.000 0.430 163 L N 1.986 123.103 121.223 -0.177 0.000 2.326 163 L HA 0.387 4.727 4.340 -0.000 0.000 0.278 163 L C 0.601 177.397 176.870 -0.124 0.000 1.092 163 L CA -0.468 54.232 54.840 -0.233 0.000 0.810 163 L CB 1.527 43.316 42.059 -0.451 0.000 1.153 163 L HN 0.950 nan 8.230 nan 0.000 0.439 164 E N 3.635 123.788 120.200 -0.079 0.000 2.183 164 E HA 0.277 4.627 4.350 -0.000 0.000 0.271 164 E C -1.087 175.491 176.600 -0.036 0.000 0.919 164 E CA -1.063 55.312 56.400 -0.043 0.000 0.781 164 E CB 1.998 31.684 29.700 -0.024 0.000 1.140 164 E HN 0.390 nan 8.360 nan 0.000 0.402 165 L N 4.316 125.524 121.223 -0.025 0.000 2.534 165 L HA 0.232 4.572 4.340 -0.000 0.000 0.271 165 L C 0.149 177.000 176.870 -0.030 0.000 1.178 165 L CA 0.951 55.765 54.840 -0.042 0.000 0.907 165 L CB 0.891 42.910 42.059 -0.065 0.000 1.164 165 L HN 0.748 nan 8.230 nan 0.000 0.482 166 A N 3.419 126.239 122.820 0.001 0.000 2.498 166 A HA 0.737 5.057 4.320 -0.000 0.000 0.238 166 A C 0.564 178.172 177.584 0.039 0.000 1.225 166 A CA 0.467 52.557 52.037 0.088 0.000 0.978 166 A CB 0.035 19.163 19.000 0.214 0.000 1.142 166 A HN 0.917 nan 8.150 nan 0.000 0.552 170 I N 2.179 122.798 120.570 0.082 0.000 2.406 170 I HA 0.628 4.798 4.170 -0.000 0.000 0.290 170 I C 0.754 176.956 176.117 0.142 0.000 0.999 170 I CA -0.610 60.758 61.300 0.113 0.000 1.124 170 I CB 1.830 39.916 38.000 0.145 0.000 1.289 170 I HN 0.784 nan 8.210 nan 0.000 0.441 171 G N 6.978 115.867 108.800 0.149 0.000 2.371 171 G HA2 0.771 4.731 3.960 -0.000 0.000 0.326 171 G HA3 0.771 4.731 3.960 -0.000 0.000 0.326 171 G C -0.778 174.455 174.900 0.556 0.000 1.127 171 G CA -0.413 44.866 45.100 0.298 0.000 0.885 171 G HN 0.500 nan 8.290 nan 0.000 0.477 172 I N 1.822 122.722 120.570 0.550 0.000 2.468 172 I HA 0.417 4.587 4.170 -0.000 0.000 0.285 172 I C 0.752 177.051 176.117 0.303 0.000 1.039 172 I CA -0.701 60.824 61.300 0.374 0.000 1.074 172 I CB 2.069 40.231 38.000 0.269 0.000 1.228 172 I HN 0.600 nan 8.210 nan 0.000 0.436 176 Q N 0.579 120.331 119.800 -0.080 0.000 2.304 176 Q HA 0.233 4.573 4.340 -0.000 0.000 0.204 176 Q C -0.330 175.605 176.000 -0.109 0.000 0.936 176 Q CA 0.716 56.464 55.803 -0.091 0.000 0.878 176 Q CB 0.769 29.450 28.738 -0.096 0.000 0.983 176 Q HN 0.275 nan 8.270 nan 0.000 0.516 177 K N 1.288 121.592 120.400 -0.160 0.000 2.324 177 K HA 0.270 4.590 4.320 -0.000 0.000 0.253 177 K C -1.515 174.830 176.600 -0.426 0.000 0.932 177 K CA -0.524 55.564 56.287 -0.331 0.000 0.799 177 K CB 1.825 34.038 32.500 -0.479 0.000 1.154 177 K HN -0.132 nan 8.250 nan 0.000 0.425 178 D N 2.292 122.463 120.400 -0.382 0.000 2.440 178 D HA 0.190 4.830 4.640 -0.000 0.000 0.239 178 D C -1.294 174.900 176.300 -0.177 0.000 1.084 178 D CA -0.388 53.476 54.000 -0.227 0.000 0.843 178 D CB 0.467 41.175 40.800 -0.154 0.000 1.097 178 D HN 0.227 nan 8.370 nan 0.000 0.531 179 Y N 3.307 123.668 120.300 0.101 0.000 2.308 179 Y HA 0.415 4.964 4.550 -0.000 0.000 0.329 179 Y C 0.043 176.059 175.900 0.195 0.000 1.111 179 Y CA -0.454 57.712 58.100 0.110 0.000 1.179 179 Y CB 0.732 39.213 38.460 0.035 0.000 1.201 179 Y HN 0.363 nan 8.280 nan 0.000 0.483 180 Y N -1.280 119.126 120.300 0.177 0.000 2.744 180 Y HA 0.706 5.256 4.550 0.000 0.000 0.330 180 Y C -1.635 174.359 175.900 0.158 0.000 1.263 180 Y CA -1.620 56.549 58.100 0.116 0.000 1.065 180 Y CB 1.380 39.870 38.460 0.051 0.000 1.306 180 Y HN 0.474 nan 8.280 nan 0.000 0.459 181 Q N 0.963 120.878 119.800 0.192 0.000 2.365 181 Q HA 0.414 4.754 4.340 -0.000 0.000 0.269 181 Q C -0.312 175.806 176.000 0.198 0.000 1.061 181 Q CA -1.100 54.777 55.803 0.123 0.000 0.816 181 Q CB 2.951 31.745 28.738 0.095 0.000 1.325 181 Q HN 0.733 nan 8.270 nan 0.000 0.446 182 K N 0.502 120.982 120.400 0.132 0.000 2.228 182 K HA -0.014 4.306 4.320 -0.000 0.000 0.202 182 K C 0.769 177.414 176.600 0.075 0.000 1.051 182 K CA 1.166 57.501 56.287 0.081 0.000 0.960 182 K CB 0.381 32.839 32.500 -0.071 0.000 0.743 182 K HN 0.694 nan 8.250 nan 0.000 0.458 183 E N -0.020 120.233 120.200 0.087 0.000 2.423 183 E HA 0.418 4.768 4.350 -0.000 0.000 0.269 183 E C 0.702 177.335 176.600 0.055 0.000 0.948 183 E CA 0.059 56.499 56.400 0.066 0.000 0.802 183 E CB 0.023 29.766 29.700 0.072 0.000 1.339 183 E HN 0.052 nan 8.360 nan 0.000 0.445 184 Q N -0.649 119.176 119.800 0.042 0.000 1.917 184 Q HA -0.048 4.292 4.340 -0.000 0.000 0.205 184 Q C 1.466 177.420 176.000 -0.077 0.000 0.988 184 Q CA 2.351 58.143 55.803 -0.018 0.000 0.851 184 Q CB -0.938 27.802 28.738 0.003 0.000 0.916 184 Q HN 0.797 nan 8.270 nan 0.000 0.424 185 Y N 0.473 120.787 120.300 0.023 0.000 2.645 185 Y HA 0.470 5.020 4.550 0.000 0.000 0.307 185 Y C 1.397 177.305 175.900 0.014 0.000 1.151 185 Y CA -0.478 57.631 58.100 0.016 0.000 1.291 185 Y CB 0.150 38.616 38.460 0.009 0.000 1.135 185 Y HN 0.533 nan 8.280 nan 0.000 0.523 186 G N 0.022 108.899 108.800 0.128 0.000 2.509 186 G HA2 0.539 4.499 3.960 -0.000 0.000 0.269 186 G HA3 0.539 4.499 3.960 -0.000 0.000 0.269 186 G C -0.420 174.514 174.900 0.058 0.000 1.416 186 G CA -0.383 44.775 45.100 0.095 0.000 1.052 186 G HN 0.314 nan 8.290 nan 0.000 0.542 187 A N -0.985 121.859 122.820 0.041 0.000 2.371 187 A HA 0.565 4.885 4.320 -0.000 0.000 0.257 187 A C 0.490 177.997 177.584 -0.128 0.000 1.089 187 A CA -0.056 51.936 52.037 -0.074 0.000 0.794 187 A CB 0.061 18.962 19.000 -0.165 0.000 1.029 187 A HN 0.522 nan 8.150 nan 0.000 0.488 188 T N 2.682 117.109 114.554 -0.212 0.000 2.749 188 T HA 0.459 4.809 4.350 -0.000 0.000 0.295 188 T C -0.692 173.786 174.700 -0.370 0.000 0.936 188 T CA 0.644 62.635 62.100 -0.181 0.000 1.060 188 T CB -0.278 68.536 68.868 -0.092 0.000 0.904 188 T HN 0.419 nan 8.240 nan 0.000 0.500 189 Y N 1.107 121.210 120.300 -0.327 0.000 2.596 189 Y HA 0.641 5.192 4.550 0.001 0.000 0.326 189 Y C 0.874 176.590 175.900 -0.307 0.000 1.167 189 Y CA -0.921 56.941 58.100 -0.396 0.000 1.246 189 Y CB 1.530 39.574 38.460 -0.692 0.000 1.347 189 Y HN 0.679 nan 8.280 nan 0.000 0.515 190 S N -1.071 114.641 115.700 0.020 0.000 2.541 190 S HA 0.619 5.089 4.470 -0.000 0.000 0.271 190 S C -1.241 173.433 174.600 0.124 0.000 1.133 190 S CA -0.902 57.309 58.200 0.019 0.000 0.876 190 S CB 1.591 64.649 63.200 -0.236 0.000 1.105 190 S HN 0.459 nan 8.310 nan 0.000 0.470 191 T N 2.669 117.273 114.554 0.083 0.000 2.767 191 T HA 0.527 4.877 4.350 -0.000 0.000 0.284 191 T C -0.412 174.242 174.700 -0.076 0.000 0.973 191 T CA -0.257 61.853 62.100 0.017 0.000 0.996 191 T CB 1.205 70.044 68.868 -0.048 0.000 0.927 191 T HN 0.705 nan 8.240 nan 0.000 0.456 192 T N 4.612 119.136 114.554 -0.050 0.000 2.728 192 T HA 0.423 4.773 4.350 -0.000 0.000 0.296 192 T C 0.374 175.052 174.700 -0.036 0.000 0.940 192 T CA -0.303 61.761 62.100 -0.060 0.000 1.013 192 T CB -0.060 68.785 68.868 -0.039 0.000 0.912 192 T HN 0.393 nan 8.240 nan 0.000 0.484 193 I N 3.479 124.027 120.570 -0.036 0.000 2.331 193 I HA 0.239 4.409 4.170 -0.000 0.000 0.292 193 I C 1.078 177.190 176.117 -0.008 0.000 0.998 193 I CA -0.633 60.678 61.300 0.017 0.000 1.267 193 I CB 1.285 39.327 38.000 0.070 0.000 1.386 193 I HN 0.625 nan 8.210 nan 0.000 0.476 194 S N 5.325 121.022 115.700 -0.005 0.000 2.584 194 S HA 0.084 4.554 4.470 -0.000 0.000 0.270 194 S C 1.124 175.686 174.600 -0.063 0.000 1.346 194 S CA -0.498 57.682 58.200 -0.033 0.000 1.018 194 S CB 1.196 64.378 63.200 -0.029 0.000 0.899 194 S HN 0.808 nan 8.310 nan 0.000 0.542 195 K N 1.052 121.402 120.400 -0.084 0.000 2.063 195 K HA -0.226 4.094 4.320 -0.000 0.000 0.208 195 K C 2.052 178.567 176.600 -0.142 0.000 1.048 195 K CA 1.892 58.099 56.287 -0.133 0.000 0.928 195 K CB -0.342 32.088 32.500 -0.117 0.000 0.713 195 K HN 0.856 nan 8.250 nan 0.000 0.442 196 E N 0.330 120.469 120.200 -0.101 0.000 2.077 196 E HA -0.242 4.108 4.350 -0.000 0.000 0.193 196 E C 1.911 178.442 176.600 -0.114 0.000 0.989 196 E CA 1.354 57.696 56.400 -0.098 0.000 0.800 196 E CB 0.054 29.713 29.700 -0.069 0.000 0.746 196 E HN 0.096 nan 8.360 nan 0.000 0.452 197 K N 1.091 121.430 120.400 -0.101 0.000 2.062 197 K HA -0.133 4.187 4.320 -0.000 0.000 0.205 197 K C 2.129 178.616 176.600 -0.188 0.000 1.051 197 K CA 1.506 57.714 56.287 -0.133 0.000 0.941 197 K CB -0.268 32.195 32.500 -0.063 0.000 0.719 197 K HN 0.021 nan 8.250 nan 0.000 0.440 198 R N 0.354 120.779 120.500 -0.126 0.000 2.096 198 R HA -0.123 4.217 4.340 -0.000 0.000 0.240 198 R C 2.167 178.379 176.300 -0.147 0.000 1.139 198 R CA 2.097 58.127 56.100 -0.118 0.000 0.952 198 R CB -0.500 29.719 30.300 -0.136 0.000 0.854 198 R HN 0.261 nan 8.270 nan 0.000 0.436 199 I N 0.798 121.256 120.570 -0.186 0.000 2.163 199 I HA -0.273 3.897 4.170 -0.000 0.000 0.243 199 I C 2.701 178.721 176.117 -0.161 0.000 1.085 199 I CA 1.755 62.960 61.300 -0.159 0.000 1.347 199 I CB -0.464 37.430 38.000 -0.176 0.000 1.044 199 I HN 0.454 nan 8.210 nan 0.000 0.408 200 E N 0.940 121.042 120.200 -0.164 0.000 2.051 200 E HA -0.248 4.101 4.350 -0.000 0.000 0.192 200 E C 2.021 178.517 176.600 -0.173 0.000 0.991 200 E CA 1.278 57.585 56.400 -0.156 0.000 0.799 200 E CB 0.103 29.712 29.700 -0.151 0.000 0.748 200 E HN 0.369 nan 8.360 nan 0.000 0.449 201 E N -0.271 119.778 120.200 -0.251 0.000 2.204 201 E HA -0.095 4.254 4.350 -0.000 0.000 0.194 201 E C 1.974 178.497 176.600 -0.130 0.000 0.989 201 E CA 0.884 57.114 56.400 -0.284 0.000 0.824 201 E CB -0.337 28.996 29.700 -0.612 0.000 0.756 201 E HN 0.441 nan 8.360 nan 0.000 0.477 202 G N 1.675 110.422 108.800 -0.088 0.000 2.418 202 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.217 202 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.217 202 G C 1.628 176.510 174.900 -0.030 0.000 1.158 202 G CA 0.658 45.748 45.100 -0.017 0.000 0.771 202 G HN 0.232 nan 8.290 nan 0.000 0.545 203 K N -0.152 120.192 120.400 -0.093 0.000 2.097 203 K HA 0.078 4.398 4.320 -0.000 0.000 0.205 203 K C 2.412 179.064 176.600 0.087 0.000 1.050 203 K CA 0.740 57.041 56.287 0.023 0.000 0.938 203 K CB -0.201 32.288 32.500 -0.018 0.000 0.718 203 K HN 0.317 nan 8.250 nan 0.000 0.442 204 I N 1.059 121.634 120.570 0.008 0.000 2.179 204 I HA -0.298 3.872 4.170 -0.000 0.000 0.242 204 I C 2.515 178.637 176.117 0.008 0.000 1.088 204 I CA 1.254 62.553 61.300 -0.002 0.000 1.357 204 I CB -0.358 37.613 38.000 -0.048 0.000 1.051 204 I HN 0.153 nan 8.210 nan 0.000 0.409 205 A N 0.604 123.431 122.820 0.013 0.000 1.902 205 A HA -0.148 4.172 4.320 -0.000 0.000 0.217 205 A C 2.537 180.152 177.584 0.051 0.000 1.181 205 A CA 1.775 53.824 52.037 0.021 0.000 0.623 205 A CB -0.877 18.154 19.000 0.051 0.000 0.818 205 A HN 0.433 nan 8.150 nan 0.000 0.443 206 A N -0.069 122.824 122.820 0.123 0.000 1.908 206 A HA -0.207 4.113 4.320 -0.000 0.000 0.218 206 A C 2.129 179.784 177.584 0.119 0.000 1.181 206 A CA 2.141 54.291 52.037 0.189 0.000 0.627 206 A CB -0.490 18.748 19.000 0.397 0.000 0.818 206 A HN 0.580 nan 8.150 nan 0.000 0.445 207 K N -0.111 120.350 120.400 0.101 0.000 2.057 207 K HA -0.185 4.135 4.320 -0.000 0.000 0.207 207 K C 2.017 178.609 176.600 -0.013 0.000 1.049 207 K CA 1.835 58.150 56.287 0.047 0.000 0.931 207 K CB -0.174 32.354 32.500 0.045 0.000 0.714 207 K HN 0.469 nan 8.250 nan 0.000 0.440 208 K N 0.057 120.427 120.400 -0.049 0.000 2.025 208 K HA -0.084 4.236 4.320 -0.000 0.000 0.207 208 K C 2.031 178.510 176.600 -0.201 0.000 1.049 208 K CA 1.368 57.574 56.287 -0.135 0.000 0.933 208 K CB -0.059 32.332 32.500 -0.182 0.000 0.714 208 K HN -0.032 nan 8.250 nan 0.000 0.438 209 V N 1.758 121.574 119.914 -0.162 0.000 2.332 209 V HA -0.243 3.877 4.120 -0.000 0.000 0.248 209 V C 2.194 178.279 176.094 -0.016 0.000 1.055 209 V CA 1.485 63.705 62.300 -0.132 0.000 1.038 209 V CB -0.405 31.449 31.823 0.051 0.000 0.651 209 V HN 0.261 nan 8.190 nan 0.000 0.450 210 L N 0.935 122.164 121.223 0.009 0.000 2.012 210 L HA -0.111 4.229 4.340 -0.000 0.000 0.210 210 L C 2.468 179.338 176.870 -0.000 0.000 1.073 210 L CA 2.443 57.293 54.840 0.017 0.000 0.748 210 L CB -1.065 40.999 42.059 0.008 0.000 0.891 210 L HN 0.229 nan 8.230 nan 0.000 0.431 211 A N -0.420 122.385 122.820 -0.025 0.000 1.908 211 A HA -0.238 4.082 4.320 -0.000 0.000 0.218 211 A C 2.419 179.997 177.584 -0.011 0.000 1.181 211 A CA 1.996 54.017 52.037 -0.025 0.000 0.627 211 A CB -0.535 18.440 19.000 -0.042 0.000 0.818 211 A HN 0.538 nan 8.150 nan 0.000 0.445 212 R N -0.936 119.546 120.500 -0.030 0.000 2.073 212 R HA -0.021 4.319 4.340 -0.000 0.000 0.229 212 R C 2.014 178.403 176.300 0.148 0.000 1.120 212 R CA 1.302 57.429 56.100 0.044 0.000 0.967 212 R CB -0.512 29.751 30.300 -0.063 0.000 0.862 212 R HN 0.368 nan 8.270 nan 0.000 0.436 213 V N 1.242 121.248 119.914 0.152 0.000 2.427 213 V HA -0.207 3.913 4.120 -0.000 0.000 0.248 213 V C 2.361 178.481 176.094 0.044 0.000 1.051 213 V CA 1.512 63.894 62.300 0.137 0.000 1.048 213 V CB -0.471 31.428 31.823 0.127 0.000 0.666 213 V HN 0.254 nan 8.190 nan 0.000 0.456 214 R N 0.048 120.562 120.500 0.024 0.000 2.105 214 R HA -0.182 4.158 4.340 -0.000 0.000 0.239 214 R C 2.263 178.567 176.300 0.007 0.000 1.135 214 R CA 1.467 57.566 56.100 -0.002 0.000 0.967 214 R CB -0.521 29.777 30.300 -0.004 0.000 0.861 214 R HN 0.641 nan 8.270 nan 0.000 0.442 215 Q N 0.196 120.015 119.800 0.031 0.000 2.170 215 Q HA -0.134 4.206 4.340 -0.000 0.000 0.203 215 Q C 1.814 177.843 176.000 0.048 0.000 0.976 215 Q CA 1.340 57.167 55.803 0.039 0.000 0.858 215 Q CB 0.020 28.791 28.738 0.054 0.000 0.907 215 Q HN 0.350 nan 8.270 nan 0.000 0.433 216 K N -0.114 120.323 120.400 0.061 0.000 2.211 216 K HA -0.031 4.289 4.320 -0.000 0.000 0.201 216 K C 1.897 178.507 176.600 0.017 0.000 1.052 216 K CA 1.199 57.540 56.287 0.090 0.000 0.973 216 K CB 0.459 33.053 32.500 0.156 0.000 0.766 216 K HN 0.139 nan 8.250 nan 0.000 0.466 217 V N -3.107 116.745 119.914 -0.103 0.000 3.605 217 V HA 0.402 4.522 4.120 -0.000 0.000 0.284 217 V C 0.564 176.584 176.094 -0.124 0.000 1.386 217 V CA 0.158 62.313 62.300 -0.241 0.000 1.053 217 V CB -0.183 31.385 31.823 -0.426 0.000 0.857 217 V HN 0.329 nan 8.190 nan 0.000 0.436 218 G N 1.495 110.259 108.800 -0.061 0.000 2.757 218 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.638 218 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.638 218 G C -0.015 174.863 174.900 -0.036 0.000 1.344 218 G CA 0.268 45.346 45.100 -0.036 0.000 0.855 218 G HN 0.593 nan 8.290 nan 0.000 0.537 219 N N -0.038 118.649 118.700 -0.021 0.000 2.299 219 N HA 0.076 4.816 4.740 -0.000 0.000 0.187 219 N C 1.639 177.142 175.510 -0.012 0.000 1.099 219 N CA 1.077 54.117 53.050 -0.015 0.000 0.867 219 N CB 0.073 38.554 38.487 -0.009 0.000 0.974 219 N HN 0.399 nan 8.380 nan 0.000 0.477 220 N N -0.707 117.986 118.700 -0.012 0.000 2.368 220 N HA 0.031 4.771 4.740 -0.000 0.000 0.178 220 N C -0.255 175.259 175.510 0.007 0.000 1.076 220 N CA 0.053 53.103 53.050 -0.001 0.000 0.889 220 N CB 0.510 38.998 38.487 0.002 0.000 1.040 220 N HN 0.005 nan 8.380 nan 0.000 0.463 221 V N 4.372 124.278 119.914 -0.013 0.000 2.508 221 V HA 0.221 4.341 4.120 -0.000 0.000 0.281 221 V C -2.252 173.853 176.094 0.019 0.000 1.041 221 V CA -1.679 60.616 62.300 -0.008 0.000 1.016 221 V CB 0.971 32.752 31.823 -0.071 0.000 0.984 221 V HN 0.029 nan 8.190 nan 0.000 0.478 222 P HA 0.303 nan 4.420 nan 0.000 0.271 222 P C -0.829 176.556 177.300 0.141 0.000 1.220 222 P CA 0.272 63.448 63.100 0.126 0.000 0.768 222 P CB 0.425 32.258 31.700 0.222 0.000 0.848 223 I N 2.996 123.616 120.570 0.083 0.000 2.418 223 I HA 0.244 4.414 4.170 -0.000 0.000 0.287 223 I C -0.209 175.928 176.117 0.034 0.000 1.008 223 I CA -1.130 60.209 61.300 0.066 0.000 1.104 223 I CB 2.107 40.116 38.000 0.016 0.000 1.264 223 I HN -0.033 nan 8.210 nan 0.000 0.438 224 V N 7.397 127.336 119.914 0.042 0.000 2.407 224 V HA 0.400 4.520 4.120 -0.000 0.000 0.278 224 V C 0.160 176.253 176.094 -0.003 0.000 1.037 224 V CA -0.319 61.928 62.300 -0.089 0.000 0.900 224 V CB 1.425 33.057 31.823 -0.317 0.000 0.983 224 V HN 0.472 nan 8.190 nan 0.000 0.459 225 I N 4.680 125.271 120.570 0.035 0.000 2.355 225 I HA 0.714 4.884 4.170 -0.000 0.000 0.288 225 I C 0.407 176.673 176.117 0.248 0.000 0.999 225 I CA -0.145 61.236 61.300 0.136 0.000 1.163 225 I CB 1.526 39.617 38.000 0.151 0.000 1.316 225 I HN 0.712 nan 8.210 nan 0.000 0.454 229 A N 5.355 127.755 122.820 -0.699 0.000 2.249 229 A HA 0.595 4.915 4.320 -0.000 0.000 0.314 229 A C -0.823 176.222 177.584 -0.898 0.000 1.290 229 A CA -0.627 50.986 52.037 -0.706 0.000 0.893 229 A CB 0.712 19.109 19.000 -1.005 0.000 1.165 229 A HN 0.589 nan 8.150 nan 0.000 0.530 230 Q N 1.316 120.906 119.800 -0.350 0.000 2.337 230 Q HA 0.325 4.665 4.340 -0.000 0.000 0.270 230 Q C 0.528 176.428 176.000 -0.166 0.000 1.002 230 Q CA 0.238 55.954 55.803 -0.145 0.000 0.888 230 Q CB 1.041 29.788 28.738 0.015 0.000 1.222 230 Q HN 0.799 nan 8.270 nan 0.000 0.400 231 A N 5.697 128.461 122.820 -0.094 0.000 2.445 231 A HA 0.391 4.711 4.320 -0.000 0.000 0.242 231 A C -1.876 175.740 177.584 0.053 0.000 1.075 231 A CA -0.983 51.042 52.037 -0.019 0.000 0.777 231 A CB -0.372 18.638 19.000 0.017 0.000 1.013 231 A HN 0.468 nan 8.150 nan 0.000 0.493 232 P HA 0.034 nan 4.420 nan 0.000 0.271 232 P C 0.174 177.556 177.300 0.136 0.000 1.244 232 P CA -0.224 62.986 63.100 0.184 0.000 0.793 232 P CB 0.420 32.218 31.700 0.164 0.000 0.984 233 N N 1.035 119.802 118.700 0.113 0.000 2.364 233 N HA -0.181 4.559 4.740 -0.000 0.000 0.183 233 N C 0.558 176.031 175.510 -0.062 0.000 1.022 233 N CA 1.417 54.400 53.050 -0.112 0.000 0.883 233 N CB -1.164 37.020 38.487 -0.506 0.000 0.965 233 N HN 0.399 nan 8.380 nan 0.000 0.438 234 D N -1.272 119.123 120.400 -0.008 0.000 2.342 234 D HA 0.080 4.720 4.640 -0.000 0.000 0.221 234 D C -0.212 176.098 176.300 0.016 0.000 1.101 234 D CA -0.349 53.650 54.000 -0.002 0.000 0.837 234 D CB -0.345 40.459 40.800 0.006 0.000 0.938 234 D HN 0.108 nan 8.370 nan 0.000 0.508 235 S N 0.203 115.918 115.700 0.025 0.000 2.548 235 S HA 0.231 4.701 4.470 -0.000 0.000 0.277 235 S C 1.104 175.720 174.600 0.027 0.000 1.315 235 S CA -0.641 57.575 58.200 0.027 0.000 1.050 235 S CB 0.522 63.741 63.200 0.031 0.000 0.918 235 S HN 0.249 nan 8.310 nan 0.000 0.497 236 L N 4.530 125.769 121.223 0.026 0.000 2.591 236 L HA 0.199 4.539 4.340 -0.000 0.000 0.228 236 L C 0.192 177.086 176.870 0.040 0.000 1.133 236 L CA -0.180 54.680 54.840 0.033 0.000 0.880 236 L CB -0.171 41.908 42.059 0.034 0.000 1.033 236 L HN 0.557 nan 8.230 nan 0.000 0.450 237 V N -4.060 115.874 119.914 0.032 0.000 2.914 237 V HA 0.837 4.957 4.120 -0.000 0.000 0.314 237 V C 0.489 176.620 176.094 0.061 0.000 1.084 237 V CA -0.766 61.559 62.300 0.042 0.000 0.963 237 V CB 1.120 32.943 31.823 -0.000 0.000 1.025 237 V HN 0.017 nan 8.190 nan 0.000 0.432 238 G N 1.334 110.196 108.800 0.104 0.000 2.684 238 G HA2 0.509 4.469 3.960 -0.000 0.000 0.255 238 G HA3 0.509 4.469 3.960 -0.000 0.000 0.255 238 G C 0.486 175.457 174.900 0.117 0.000 1.219 238 G CA -0.016 45.177 45.100 0.155 0.000 0.901 238 G HN 1.450 nan 8.290 nan 0.000 0.548 239 G N -1.347 107.505 108.800 0.086 0.000 2.570 239 G HA2 0.512 4.472 3.960 -0.000 0.000 0.276 239 G HA3 0.512 4.472 3.960 -0.000 0.000 0.276 239 G C -0.789 173.821 174.900 -0.483 0.000 1.346 239 G CA 0.022 44.892 45.100 -0.384 0.000 1.034 239 G HN 1.028 nan 8.290 nan 0.000 0.512 240 Y N -3.378 116.345 120.300 -0.962 0.000 2.524 240 Y HA 0.688 5.238 4.550 0.000 0.000 0.347 240 Y C -1.140 174.530 175.900 -0.383 0.000 1.005 240 Y CA -2.225 55.639 58.100 -0.392 0.000 1.025 240 Y CB 1.059 39.440 38.460 -0.133 0.000 1.275 240 Y HN 0.326 nan 8.280 nan 0.000 0.460 241 F N 3.222 123.377 119.950 0.341 0.000 2.456 241 F HA 0.199 4.726 4.527 -0.000 0.000 0.358 241 F C 0.711 176.740 175.800 0.380 0.000 1.095 241 F CA -0.127 58.076 58.000 0.338 0.000 1.216 241 F CB 0.621 39.819 39.000 0.329 0.000 1.125 241 F HN 0.739 nan 8.300 nan 0.000 0.549 242 Y N -0.278 120.245 120.300 0.373 0.000 2.444 242 Y HA 0.487 5.036 4.550 -0.000 0.000 0.252 242 Y C 0.491 176.550 175.900 0.264 0.000 1.091 242 Y CA -0.130 58.157 58.100 0.311 0.000 1.276 242 Y CB 0.249 38.833 38.460 0.207 0.000 1.170 242 Y HN 0.420 nan 8.280 nan 0.000 0.517 243 S N -0.413 115.295 115.700 0.013 0.000 2.587 243 S HA 0.619 5.089 4.470 -0.000 0.000 0.269 243 S C -1.960 172.820 174.600 0.300 0.000 1.154 243 S CA -0.574 57.700 58.200 0.122 0.000 0.824 243 S CB 1.124 64.334 63.200 0.018 0.000 1.118 243 S HN 0.420 nan 8.310 nan 0.000 0.462 244 Y N -0.866 119.618 120.300 0.307 0.000 2.625 244 Y HA 0.839 5.389 4.550 -0.000 0.000 0.338 244 Y C -0.624 175.375 175.900 0.165 0.000 1.123 244 Y CA -0.767 57.491 58.100 0.264 0.000 1.046 244 Y CB 1.331 39.832 38.460 0.068 0.000 1.299 244 Y HN 0.595 nan 8.280 nan 0.000 0.464 245 T N 1.049 115.615 114.554 0.019 0.000 2.896 245 T HA 0.699 5.049 4.350 -0.000 0.000 0.297 245 T C -2.038 172.595 174.700 -0.112 0.000 1.108 245 T CA -0.601 61.296 62.100 -0.339 0.000 1.004 245 T CB 1.487 69.713 68.868 -1.069 0.000 1.159 245 T HN 0.712 nan 8.240 nan 0.000 0.499 246 V N 3.165 123.002 119.914 -0.129 0.000 2.409 246 V HA 0.572 4.692 4.120 -0.000 0.000 0.291 246 V C 0.168 176.196 176.094 -0.110 0.000 1.020 246 V CA -0.797 61.445 62.300 -0.098 0.000 0.848 246 V CB 1.490 33.280 31.823 -0.055 0.000 0.990 246 V HN 0.899 nan 8.190 nan 0.000 0.430 247 S N 4.207 119.855 115.700 -0.087 0.000 2.404 247 S HA 0.341 4.811 4.470 -0.000 0.000 0.309 247 S C 0.918 175.502 174.600 -0.026 0.000 1.076 247 S CA -0.565 57.595 58.200 -0.067 0.000 1.095 247 S CB 0.491 63.654 63.200 -0.061 0.000 0.972 247 S HN 0.751 nan 8.310 nan 0.000 0.484 248 K N 2.376 122.763 120.400 -0.021 0.000 2.243 248 K HA 0.076 4.396 4.320 -0.000 0.000 0.201 248 K C 0.401 177.003 176.600 0.003 0.000 1.051 248 K CA 0.574 56.864 56.287 0.005 0.000 0.970 248 K CB 0.147 32.650 32.500 0.006 0.000 0.755 248 K HN 0.744 nan 8.250 nan 0.000 0.465 249 S N -1.581 114.112 115.700 -0.011 0.000 2.567 249 S HA 0.593 5.063 4.470 -0.000 0.000 0.270 249 S C -0.068 174.521 174.600 -0.019 0.000 1.152 249 S CA -0.538 57.655 58.200 -0.011 0.000 0.835 249 S CB 1.622 64.819 63.200 -0.006 0.000 1.115 249 S HN 0.399 nan 8.310 nan 0.000 0.459 250 G N 1.037 109.827 108.800 -0.016 0.000 2.698 250 G HA2 -0.022 3.938 3.960 -0.000 0.000 0.233 250 G HA3 -0.022 3.938 3.960 -0.000 0.000 0.233 250 G C 0.417 175.305 174.900 -0.021 0.000 1.352 250 G CA 0.763 45.852 45.100 -0.017 0.000 0.879 250 G HN 2.314 nan 8.290 nan 0.000 0.567 251 T N -2.895 111.647 114.554 -0.021 0.000 3.043 251 T HA 0.393 4.743 4.350 -0.000 0.000 0.272 251 T C 0.026 174.712 174.700 -0.024 0.000 0.990 251 T CA 0.817 62.905 62.100 -0.020 0.000 0.897 251 T CB 0.478 69.337 68.868 -0.015 0.000 1.111 251 T HN 0.513 nan 8.240 nan 0.000 0.529 252 D N 1.525 121.906 120.400 -0.030 0.000 2.210 252 D HA 0.415 5.055 4.640 -0.000 0.000 0.249 252 D C -0.256 176.008 176.300 -0.060 0.000 1.062 252 D CA -0.474 53.507 54.000 -0.032 0.000 0.891 252 D CB 1.685 42.467 40.800 -0.029 0.000 1.186 252 D HN 0.344 nan 8.370 nan 0.000 0.432 253 I N 2.055 122.590 120.570 -0.059 0.000 2.325 253 I HA 0.195 4.365 4.170 -0.000 0.000 0.291 253 I C 1.486 177.494 176.117 -0.182 0.000 1.019 253 I CA -0.225 60.987 61.300 -0.147 0.000 1.302 253 I CB 1.303 39.226 38.000 -0.128 0.000 1.401 253 I HN 0.336 nan 8.210 nan 0.000 0.485 254 G N 4.461 113.109 108.800 -0.252 0.000 2.820 254 G HA2 0.065 4.024 3.960 -0.000 0.000 0.158 254 G HA3 0.065 4.024 3.960 -0.000 0.000 0.158 254 G C 0.169 174.899 174.900 -0.284 0.000 1.715 254 G CA -0.087 44.886 45.100 -0.211 0.000 1.057 254 G HN 0.611 nan 8.290 nan 0.000 0.525 255 S N -1.441 114.110 115.700 -0.249 0.000 2.585 255 S HA 0.457 4.927 4.470 -0.000 0.000 0.277 255 S C -1.186 173.228 174.600 -0.309 0.000 1.241 255 S CA -0.751 57.343 58.200 -0.176 0.000 1.041 255 S CB 1.132 64.285 63.200 -0.079 0.000 0.987 255 S HN 0.395 nan 8.310 nan 0.000 0.512 256 W N 1.052 122.306 121.300 -0.077 0.000 2.469 256 W HA 0.456 5.116 4.660 -0.000 0.000 0.320 256 W C -0.032 176.376 176.519 -0.186 0.000 1.086 256 W CA -0.539 56.732 57.345 -0.124 0.000 1.211 256 W CB 1.711 31.138 29.460 -0.055 0.000 1.298 256 W HN 0.548 nan 8.180 nan 0.000 0.525 257 T N 2.799 117.262 114.554 -0.151 0.000 2.758 257 T HA 0.109 4.459 4.350 -0.000 0.000 0.285 257 T C -0.298 174.331 174.700 -0.118 0.000 0.981 257 T CA -0.710 61.231 62.100 -0.265 0.000 0.965 257 T CB 0.913 69.370 68.868 -0.686 0.000 0.927 257 T HN 0.393 nan 8.240 nan 0.000 0.448 258 E N 3.032 123.250 120.200 0.030 0.000 2.384 258 E HA 0.245 4.595 4.350 -0.000 0.000 0.266 258 E C -0.189 176.503 176.600 0.154 0.000 1.012 258 E CA -0.371 56.100 56.400 0.118 0.000 0.901 258 E CB 0.572 30.337 29.700 0.109 0.000 0.967 258 E HN 0.697 nan 8.360 nan 0.000 0.435 259 T N 1.417 116.110 114.554 0.232 0.000 2.916 259 T HA 0.387 4.737 4.350 -0.000 0.000 0.292 259 T C 0.006 174.853 174.700 0.244 0.000 1.064 259 T CA -0.922 61.333 62.100 0.258 0.000 1.011 259 T CB 1.256 70.326 68.868 0.338 0.000 1.152 259 T HN 0.583 nan 8.240 nan 0.000 0.510 260 N N -0.103 118.719 118.700 0.204 0.000 2.301 260 N HA 0.188 4.928 4.740 -0.000 0.000 0.247 260 N C -0.825 174.777 175.510 0.153 0.000 1.347 260 N CA -0.507 52.635 53.050 0.153 0.000 0.844 260 N CB -0.366 38.191 38.487 0.117 0.000 1.332 260 N HN 0.693 nan 8.380 nan 0.000 0.494 261 I N 0.959 121.645 120.570 0.195 0.000 2.371 261 I HA 0.266 4.436 4.170 -0.000 0.000 0.290 261 I C 0.095 176.325 176.117 0.188 0.000 1.028 261 I CA -0.040 61.376 61.300 0.193 0.000 1.345 261 I CB 0.755 38.874 38.000 0.198 0.000 1.407 261 I HN -0.096 nan 8.210 nan 0.000 0.501 262 K N 4.128 124.629 120.400 0.169 0.000 2.508 262 K HA 0.523 4.843 4.320 -0.000 0.000 0.260 262 K C -1.016 175.651 176.600 0.112 0.000 0.949 262 K CA -0.821 55.499 56.287 0.054 0.000 0.834 262 K CB 2.439 34.841 32.500 -0.163 0.000 1.365 262 K HN 0.669 nan 8.250 nan 0.000 0.437 263 S N 0.686 116.360 115.700 -0.042 0.000 2.549 263 S HA 0.620 5.090 4.470 -0.000 0.000 0.297 263 S C -1.032 173.414 174.600 -0.256 0.000 1.115 263 S CA -0.679 57.533 58.200 0.019 0.000 1.059 263 S CB 0.546 63.776 63.200 0.050 0.000 1.046 263 S HN 0.466 nan 8.310 nan 0.000 0.506 264 Y N 0.375 120.714 120.300 0.065 0.000 2.442 264 Y HA 0.459 5.009 4.550 0.000 0.000 0.344 264 Y C 0.157 176.054 175.900 -0.005 0.000 0.976 264 Y CA -1.293 56.814 58.100 0.012 0.000 1.040 264 Y CB 1.796 40.242 38.460 -0.024 0.000 1.228 264 Y HN 0.775 nan 8.280 nan 0.000 0.451 265 V N 2.029 122.001 119.914 0.096 0.000 2.740 265 V HA 0.425 4.545 4.120 -0.000 0.000 0.303 265 V C -0.446 175.623 176.094 -0.041 0.000 1.054 265 V CA -0.495 61.822 62.300 0.029 0.000 1.106 265 V CB 0.511 32.349 31.823 0.026 0.000 0.957 265 V HN 0.636 nan 8.190 nan 0.000 0.486 266 L N 5.447 126.575 121.223 -0.157 0.000 2.365 266 L HA 0.590 4.930 4.340 -0.000 0.000 0.273 266 L C -2.320 174.407 176.870 -0.238 0.000 1.000 266 L CA -2.037 52.536 54.840 -0.444 0.000 0.819 266 L CB 2.594 44.009 42.059 -1.073 0.000 1.284 266 L HN 0.488 nan 8.230 nan 0.000 0.418 267 P HA 0.124 nan 4.420 nan 0.000 0.272 267 P C -0.626 176.677 177.300 0.004 0.000 1.223 267 P CA -0.313 62.800 63.100 0.021 0.000 0.784 267 P CB 0.973 32.864 31.700 0.318 0.000 0.923 268 A N 2.307 125.137 122.820 0.017 0.000 2.346 268 A HA 0.555 4.875 4.320 -0.000 0.000 0.252 268 A C 0.676 178.288 177.584 0.047 0.000 1.089 268 A CA 0.301 52.353 52.037 0.025 0.000 0.797 268 A CB -0.446 18.561 19.000 0.011 0.000 1.047 268 A HN 0.706 nan 8.150 nan 0.000 0.494 269 T N -2.500 112.076 114.554 0.037 0.000 2.864 269 T HA 0.491 4.841 4.350 -0.000 0.000 0.289 269 T C 0.624 175.339 174.700 0.025 0.000 1.082 269 T CA 0.093 62.214 62.100 0.036 0.000 1.009 269 T CB 1.293 70.182 68.868 0.035 0.000 1.234 269 T HN 0.536 nan 8.240 nan 0.000 0.526 270 E N 0.343 120.557 120.200 0.022 0.000 2.110 270 E HA -0.140 4.210 4.350 -0.000 0.000 0.193 270 E C 1.232 177.840 176.600 0.013 0.000 0.988 270 E CA 1.839 58.248 56.400 0.015 0.000 0.804 270 E CB -0.451 29.258 29.700 0.014 0.000 0.745 270 E HN 0.643 nan 8.360 nan 0.000 0.458 271 D N -0.337 120.073 120.400 0.017 0.000 2.323 271 D HA 0.013 4.653 4.640 -0.000 0.000 0.209 271 D C -0.155 176.158 176.300 0.022 0.000 0.973 271 D CA 0.501 54.511 54.000 0.016 0.000 0.874 271 D CB 0.062 40.872 40.800 0.016 0.000 0.930 271 D HN 0.119 nan 8.370 nan 0.000 0.521 272 N N 1.139 119.857 118.700 0.029 0.000 2.727 272 N HA 0.126 4.866 4.740 -0.000 0.000 0.252 272 N C -0.707 174.834 175.510 0.051 0.000 1.283 272 N CA -0.189 52.892 53.050 0.050 0.000 0.782 272 N CB 1.603 40.121 38.487 0.053 0.000 1.199 272 N HN -0.021 nan 8.380 nan 0.000 0.520 273 K N 1.057 121.471 120.400 0.023 0.000 2.118 273 K HA 0.443 4.763 4.320 -0.000 0.000 0.264 273 K C 0.522 177.041 176.600 -0.135 0.000 1.000 273 K CA -0.447 55.818 56.287 -0.037 0.000 0.929 273 K CB 1.778 34.245 32.500 -0.055 0.000 1.021 273 K HN 0.168 nan 8.250 nan 0.000 0.463 274 L N 2.731 123.808 121.223 -0.243 0.000 2.453 274 L HA 0.103 4.443 4.340 -0.000 0.000 0.261 274 L C -1.448 175.025 176.870 -0.662 0.000 1.179 274 L CA -1.624 52.856 54.840 -0.600 0.000 0.813 274 L CB 0.290 42.115 42.059 -0.389 0.000 1.110 274 L HN 0.442 nan 8.230 nan 0.000 0.466 275 P HA -0.068 nan 4.420 nan 0.000 0.226 275 P C -0.187 176.903 177.300 -0.350 0.000 1.153 275 P CA 1.040 63.743 63.100 -0.661 0.000 0.777 275 P CB 0.152 31.377 31.700 -0.791 0.000 0.794 276 N N -0.176 118.351 118.700 -0.288 0.000 2.461 276 N HA 0.039 4.779 4.740 -0.000 0.000 0.284 276 N C -0.000 175.485 175.510 -0.041 0.000 1.049 276 N CA -0.188 52.823 53.050 -0.065 0.000 0.889 276 N CB 1.358 39.898 38.487 0.089 0.000 1.365 276 N HN -0.294 nan 8.380 nan 0.000 0.499 277 D N 2.778 123.159 120.400 -0.032 0.000 2.178 277 D HA -0.047 4.593 4.640 -0.000 0.000 0.201 277 D C 0.993 177.308 176.300 0.025 0.000 0.980 277 D CA 1.316 55.310 54.000 -0.010 0.000 0.842 277 D CB 0.431 41.225 40.800 -0.010 0.000 0.948 277 D HN 0.474 nan 8.370 nan 0.000 0.472 278 N N 0.569 119.289 118.700 0.033 0.000 2.188 278 N HA -0.116 4.624 4.740 -0.000 0.000 0.184 278 N C 1.094 176.648 175.510 0.074 0.000 1.018 278 N CA 0.938 54.018 53.050 0.049 0.000 0.858 278 N CB -0.255 38.257 38.487 0.042 0.000 0.989 278 N HN 0.337 nan 8.380 nan 0.000 0.426 279 D N 0.114 120.567 120.400 0.088 0.000 2.144 279 D HA -0.077 4.563 4.640 -0.000 0.000 0.200 279 D C 1.878 178.267 176.300 0.148 0.000 0.978 279 D CA 0.682 54.755 54.000 0.122 0.000 0.833 279 D CB -0.305 40.598 40.800 0.171 0.000 0.961 279 D HN 0.088 nan 8.370 nan 0.000 0.470 280 S N 0.050 115.817 115.700 0.113 0.000 2.355 280 S HA -0.148 4.322 4.470 -0.000 0.000 0.222 280 S C 2.147 176.847 174.600 0.167 0.000 1.031 280 S CA 2.266 60.543 58.200 0.127 0.000 0.993 280 S CB -0.407 62.826 63.200 0.056 0.000 0.859 280 S HN 0.461 nan 8.310 nan 0.000 0.453 281 T N -0.784 113.836 114.554 0.111 0.000 2.867 281 T HA -0.001 4.348 4.350 -0.000 0.000 0.268 281 T C 1.996 176.759 174.700 0.106 0.000 1.057 281 T CA 1.607 63.764 62.100 0.095 0.000 1.136 281 T CB -0.718 68.185 68.868 0.057 0.000 0.874 281 T HN 0.289 nan 8.240 nan 0.000 0.466 282 S N 1.172 116.948 115.700 0.127 0.000 2.356 282 S HA 0.000 4.470 4.470 -0.000 0.000 0.223 282 S C 1.434 176.139 174.600 0.176 0.000 1.032 282 S CA 1.246 59.530 58.200 0.140 0.000 1.005 282 S CB -0.715 62.565 63.200 0.135 0.000 0.867 282 S HN 0.560 nan 8.310 nan 0.000 0.449 283 F N 2.898 122.912 119.950 0.107 0.000 2.095 283 F HA -0.199 4.328 4.527 0.000 0.000 0.298 283 F C 1.876 177.782 175.800 0.177 0.000 1.104 283 F CA 1.703 59.793 58.000 0.150 0.000 1.232 283 F CB -0.447 38.624 39.000 0.119 0.000 0.987 283 F HN 0.106 nan 8.300 nan 0.000 0.475 284 D N 0.218 120.716 120.400 0.163 0.000 2.123 284 D HA -0.200 4.440 4.640 -0.000 0.000 0.196 284 D C 1.902 178.151 176.300 -0.086 0.000 0.992 284 D CA 1.335 55.364 54.000 0.049 0.000 0.833 284 D CB -0.596 40.261 40.800 0.095 0.000 0.954 284 D HN 0.345 nan 8.370 nan 0.000 0.455 285 N N 0.281 118.938 118.700 -0.071 0.000 2.084 285 N HA -0.141 4.599 4.740 -0.000 0.000 0.190 285 N C 1.718 177.083 175.510 -0.242 0.000 1.030 285 N CA 0.383 53.322 53.050 -0.184 0.000 0.849 285 N CB -0.694 37.683 38.487 -0.183 0.000 1.012 285 N HN 0.214 nan 8.380 nan 0.000 0.423 286 F N 2.100 121.898 119.950 -0.253 0.000 2.095 286 F HA -0.217 4.309 4.527 -0.000 0.000 0.298 286 F C 2.638 178.266 175.800 -0.288 0.000 1.104 286 F CA 1.704 59.575 58.000 -0.215 0.000 1.232 286 F CB -0.416 38.455 39.000 -0.215 0.000 0.987 286 F HN 0.083 nan 8.300 nan 0.000 0.475 287 Q N 0.540 120.067 119.800 -0.455 0.000 2.050 287 Q HA -0.233 4.107 4.340 -0.000 0.000 0.202 287 Q C 2.268 178.102 176.000 -0.276 0.000 0.980 287 Q CA 1.848 57.395 55.803 -0.426 0.000 0.840 287 Q CB -0.206 28.326 28.738 -0.343 0.000 0.898 287 Q HN 0.421 nan 8.270 nan 0.000 0.424 288 K N -0.096 120.173 120.400 -0.217 0.000 2.097 288 K HA -0.149 4.171 4.320 -0.000 0.000 0.206 288 K C 1.935 178.449 176.600 -0.142 0.000 1.049 288 K CA 1.233 57.432 56.287 -0.146 0.000 0.933 288 K CB 0.067 32.486 32.500 -0.135 0.000 0.717 288 K HN 0.255 nan 8.250 nan 0.000 0.442 289 E N 0.268 120.333 120.200 -0.224 0.000 2.208 289 E HA -0.105 4.245 4.350 -0.000 0.000 0.193 289 E C 1.975 178.591 176.600 0.027 0.000 0.988 289 E CA 0.995 57.319 56.400 -0.128 0.000 0.828 289 E CB 0.078 29.642 29.700 -0.227 0.000 0.763 289 E HN 0.292 nan 8.360 nan 0.000 0.478 290 V N -0.948 118.881 119.914 -0.142 0.000 3.431 290 V HA 0.063 4.183 4.120 -0.000 0.000 0.253 290 V C 2.067 178.250 176.094 0.149 0.000 1.184 290 V CA 0.838 63.182 62.300 0.073 0.000 1.104 290 V CB -0.282 31.394 31.823 -0.244 0.000 0.799 290 V HN 0.102 nan 8.190 nan 0.000 0.462 291 K N 1.262 121.679 120.400 0.028 0.000 2.211 291 K HA -0.047 4.273 4.320 -0.000 0.000 0.203 291 K C 1.002 177.641 176.600 0.066 0.000 1.050 291 K CA 2.066 58.383 56.287 0.051 0.000 0.945 291 K CB -0.508 32.001 32.500 0.014 0.000 0.732 291 K HN 0.540 nan 8.250 nan 0.000 0.451 292 N N -0.036 118.703 118.700 0.064 0.000 2.321 292 N HA 0.132 4.871 4.740 -0.000 0.000 0.242 292 N C 0.108 175.625 175.510 0.012 0.000 1.141 292 N CA -0.392 52.680 53.050 0.037 0.000 0.864 292 N CB 0.136 38.629 38.487 0.010 0.000 1.100 292 N HN 0.120 nan 8.380 nan 0.000 0.510 293 F N 0.666 120.517 119.950 -0.165 0.000 2.126 293 F HA 0.005 4.532 4.527 -0.000 0.000 0.299 293 F C 0.057 175.573 175.800 -0.474 0.000 1.096 293 F CA 1.277 59.025 58.000 -0.419 0.000 1.255 293 F CB 0.137 38.835 39.000 -0.503 0.000 0.997 293 F HN -0.126 nan 8.300 nan 0.000 0.479 294 F N -0.129 119.811 119.950 -0.015 0.000 2.450 294 F HA 0.359 4.886 4.527 -0.000 0.000 0.328 294 F C -1.067 174.681 175.800 -0.087 0.000 1.068 294 F CA -2.558 55.382 58.000 -0.100 0.000 1.007 294 F CB -0.476 38.469 39.000 -0.091 0.000 1.251 294 F HN -0.349 nan 8.300 nan 0.000 0.492 295 P HA -0.128 nan 4.420 nan 0.000 0.216 295 P C -0.472 176.864 177.300 0.061 0.000 1.150 295 P CA 1.216 64.355 63.100 0.065 0.000 0.837 295 P CB -0.186 31.542 31.700 0.046 0.000 0.786 296 N N 0.866 119.614 118.700 0.080 0.000 2.458 296 N HA 0.070 4.810 4.740 -0.000 0.000 0.270 296 N C -0.110 175.427 175.510 0.045 0.000 1.102 296 N CA -0.556 52.518 53.050 0.039 0.000 0.967 296 N CB 0.941 39.427 38.487 -0.002 0.000 1.078 296 N HN -0.114 nan 8.380 nan 0.000 0.471 297 I N 1.382 121.966 120.570 0.024 0.000 2.710 297 I HA -0.060 4.110 4.170 -0.000 0.000 0.286 297 I C -0.081 176.039 176.117 0.006 0.000 1.181 297 I CA 0.472 61.787 61.300 0.024 0.000 1.430 297 I CB 0.297 38.308 38.000 0.019 0.000 1.367 297 I HN 0.463 nan 8.210 nan 0.000 0.577 298 S N 6.534 122.248 115.700 0.022 0.000 2.462 298 S HA 0.451 4.920 4.470 -0.000 0.000 0.294 298 S C -0.371 174.265 174.600 0.060 0.000 1.144 298 S CA -0.797 57.413 58.200 0.017 0.000 1.088 298 S CB 0.617 63.842 63.200 0.042 0.000 1.009 298 S HN 0.603 nan 8.310 nan 0.000 0.484 299 N N 1.804 120.542 118.700 0.064 0.000 2.488 299 N HA 0.383 5.123 4.740 -0.000 0.000 0.274 299 N C -0.950 174.650 175.510 0.150 0.000 1.111 299 N CA -0.208 52.899 53.050 0.095 0.000 0.974 299 N CB 1.177 39.712 38.487 0.080 0.000 1.089 299 N HN 0.268 nan 8.380 nan 0.000 0.465 300 V N 1.315 121.338 119.914 0.183 0.000 2.443 300 V HA 0.556 4.676 4.120 -0.000 0.000 0.293 300 V C 0.218 176.529 176.094 0.361 0.000 1.021 300 V CA -0.733 61.731 62.300 0.274 0.000 0.848 300 V CB 1.340 33.303 31.823 0.233 0.000 0.998 300 V HN 0.866 nan 8.190 nan 0.000 0.424 301 T N 1.161 115.921 114.554 0.343 0.000 2.838 301 T HA 1.007 5.357 4.350 -0.000 0.000 0.292 301 T C -0.125 174.719 174.700 0.240 0.000 1.113 301 T CA -0.201 62.064 62.100 0.274 0.000 1.008 301 T CB 2.443 71.412 68.868 0.169 0.000 1.259 301 T HN 1.342 nan 8.240 nan 0.000 0.520 302 G N -0.410 108.444 108.800 0.090 0.000 2.341 302 G HA2 0.554 4.514 3.960 -0.000 0.000 0.299 302 G HA3 0.554 4.514 3.960 -0.000 0.000 0.299 302 G C -2.320 172.587 174.900 0.011 0.000 1.274 302 G CA -0.849 44.297 45.100 0.077 0.000 0.853 302 G HN 0.844 nan 8.290 nan 0.000 0.493 303 Q N -1.163 118.664 119.800 0.046 0.000 2.359 303 Q HA 0.579 4.919 4.340 -0.000 0.000 0.274 303 Q C -0.636 175.379 176.000 0.025 0.000 1.074 303 Q CA -0.943 54.885 55.803 0.042 0.000 0.810 303 Q CB 2.844 31.629 28.738 0.079 0.000 1.342 303 Q HN 0.894 nan 8.270 nan 0.000 0.427 304 G N 1.196 110.047 108.800 0.085 0.000 2.416 304 G HA2 0.387 4.347 3.960 -0.000 0.000 0.324 304 G HA3 0.387 4.347 3.960 -0.000 0.000 0.324 304 G C -1.192 173.821 174.900 0.190 0.000 1.194 304 G CA -0.259 44.900 45.100 0.098 0.000 0.922 304 G HN 0.445 nan 8.290 nan 0.000 0.467 305 Q N 1.322 121.124 119.800 0.002 0.000 2.278 305 Q HA 0.491 4.831 4.340 -0.000 0.000 0.257 305 Q C -1.435 174.533 176.000 -0.053 0.000 0.928 305 Q CA -0.598 55.239 55.803 0.057 0.000 0.932 305 Q CB 1.030 29.744 28.738 -0.041 0.000 1.221 305 Q HN 0.562 nan 8.270 nan 0.000 0.434 306 Y N 1.850 122.225 120.300 0.124 0.000 2.468 306 Y HA 0.393 4.942 4.550 -0.000 0.000 0.342 306 Y C -0.405 175.547 175.900 0.088 0.000 1.021 306 Y CA -0.779 57.375 58.100 0.089 0.000 1.079 306 Y CB 1.946 40.460 38.460 0.090 0.000 1.226 306 Y HN 0.406 nan 8.280 nan 0.000 0.460 307 K N 2.646 123.142 120.400 0.160 0.000 2.316 307 K HA 0.187 4.507 4.320 -0.000 0.000 0.267 307 K C -0.466 176.221 176.600 0.146 0.000 1.025 307 K CA -0.363 56.005 56.287 0.134 0.000 0.896 307 K CB 1.245 33.789 32.500 0.074 0.000 1.124 307 K HN 0.821 nan 8.250 nan 0.000 0.451 308 D N 2.375 122.860 120.400 0.142 0.000 3.899 308 D HA -0.298 4.342 4.640 -0.000 0.000 0.146 308 D C 0.147 176.524 176.300 0.128 0.000 0.820 308 D CA 1.959 56.024 54.000 0.108 0.000 1.056 308 D CB -0.059 40.785 40.800 0.074 0.000 0.474 308 D HN 0.574 nan 8.370 nan 0.000 0.457 309 K N -0.640 119.823 120.400 0.104 0.000 2.372 309 K HA 0.247 4.567 4.320 -0.000 0.000 0.200 309 K C -0.298 176.453 176.600 0.252 0.000 1.022 309 K CA 0.237 56.584 56.287 0.100 0.000 1.125 309 K CB 0.690 33.200 32.500 0.016 0.000 0.855 309 K HN 0.153 nan 8.250 nan 0.000 0.524 310 T N 1.811 116.510 114.554 0.242 0.000 2.758 310 T HA 0.207 4.557 4.350 -0.000 0.000 0.285 310 T C -0.618 174.011 174.700 -0.118 0.000 0.981 310 T CA -0.694 61.467 62.100 0.102 0.000 0.965 310 T CB 1.168 70.056 68.868 0.034 0.000 0.927 310 T HN -0.017 nan 8.240 nan 0.000 0.448 311 L N 3.895 124.879 121.223 -0.398 0.000 2.499 311 L HA 0.153 4.493 4.340 -0.000 0.000 0.273 311 L C 1.179 177.817 176.870 -0.386 0.000 1.195 311 L CA 0.804 55.144 54.840 -0.834 0.000 0.882 311 L CB 0.410 42.101 42.059 -0.613 0.000 1.133 311 L HN 0.640 nan 8.230 nan 0.000 0.483 312 Q N 3.962 123.550 119.800 -0.354 0.000 2.378 312 Q HA 0.382 4.722 4.340 -0.000 0.000 0.229 312 Q C 0.391 176.298 176.000 -0.156 0.000 0.882 312 Q CA 0.557 56.250 55.803 -0.183 0.000 0.936 312 Q CB 1.265 29.932 28.738 -0.119 0.000 1.092 312 Q HN 0.883 nan 8.270 nan 0.000 0.535 313 G N 0.395 109.080 108.800 -0.192 0.000 2.519 313 G HA2 0.490 4.449 3.960 -0.000 0.000 0.292 313 G HA3 0.490 4.449 3.960 -0.000 0.000 0.292 313 G C -1.958 172.851 174.900 -0.151 0.000 1.507 313 G CA -0.770 44.243 45.100 -0.143 0.000 0.806 313 G HN -0.003 nan 8.290 nan 0.000 0.523 314 L N 0.662 121.838 121.223 -0.078 0.000 2.386 314 L HA 0.576 4.916 4.340 -0.000 0.000 0.271 314 L C -0.572 176.376 176.870 0.129 0.000 0.993 314 L CA -0.880 53.949 54.840 -0.018 0.000 0.819 314 L CB 2.488 44.557 42.059 0.016 0.000 1.294 314 L HN 0.621 nan 8.230 nan 0.000 0.414 315 H N 3.718 122.821 119.070 0.055 0.000 2.547 315 H HA 0.619 5.174 4.556 -0.000 0.000 0.342 315 H C -0.944 174.448 175.328 0.107 0.000 1.048 315 H CA -0.690 55.412 56.048 0.089 0.000 1.204 315 H CB 2.316 32.134 29.762 0.094 0.000 1.493 315 H HN 0.360 nan 8.280 nan 0.000 0.511 316 I N 2.353 123.075 120.570 0.253 0.000 2.608 316 I HA 0.257 4.427 4.170 -0.000 0.000 0.295 316 I C -0.424 175.838 176.117 0.243 0.000 1.049 316 I CA -0.530 60.925 61.300 0.257 0.000 1.063 316 I CB 2.448 40.610 38.000 0.270 0.000 1.248 316 I HN 0.503 nan 8.210 nan 0.000 0.424 317 T N 6.208 120.910 114.554 0.248 0.000 2.809 317 T HA 0.609 4.959 4.350 -0.000 0.000 0.284 317 T C -0.348 174.502 174.700 0.250 0.000 0.992 317 T CA -0.334 61.901 62.100 0.225 0.000 0.957 317 T CB 1.113 70.088 68.868 0.177 0.000 0.942 317 T HN 0.241 nan 8.240 nan 0.000 0.439 318 I N 2.797 123.525 120.570 0.263 0.000 2.377 318 I HA 0.438 4.608 4.170 -0.000 0.000 0.293 318 I C 0.066 176.322 176.117 0.232 0.000 0.987 318 I CA -0.616 60.848 61.300 0.275 0.000 1.185 318 I CB 1.829 40.041 38.000 0.354 0.000 1.341 318 I HN 0.503 nan 8.210 nan 0.000 0.455 319 T N 3.518 118.167 114.554 0.158 0.000 2.841 319 T HA 0.514 4.864 4.350 -0.000 0.000 0.285 319 T C -0.347 174.335 174.700 -0.030 0.000 0.991 319 T CA -0.532 61.615 62.100 0.078 0.000 0.966 319 T CB 1.860 70.766 68.868 0.064 0.000 0.962 319 T HN 0.660 nan 8.240 nan 0.000 0.438 320 T N 2.044 116.482 114.554 -0.192 0.000 2.787 320 T HA 0.436 4.786 4.350 -0.000 0.000 0.297 320 T C -1.658 172.671 174.700 -0.618 0.000 1.221 320 T CA -0.681 61.163 62.100 -0.426 0.000 1.006 320 T CB 1.678 70.183 68.868 -0.604 0.000 1.328 320 T HN 0.535 nan 8.240 nan 0.000 0.509 321 Q N 1.482 120.871 119.800 -0.685 0.000 2.340 321 Q HA 0.515 4.855 4.340 -0.000 0.000 0.259 321 Q C -1.292 173.979 176.000 -1.215 0.000 0.964 321 Q CA -0.332 55.005 55.803 -0.777 0.000 0.900 321 Q CB 0.907 29.326 28.738 -0.531 0.000 1.228 321 Q HN 0.403 nan 8.270 nan 0.000 0.449 322 F N 0.969 120.429 119.950 -0.816 0.000 2.422 322 F HA 0.294 4.821 4.527 -0.000 0.000 0.333 322 F C 0.113 175.382 175.800 -0.884 0.000 1.095 322 F CA -0.583 56.959 58.000 -0.764 0.000 1.038 322 F CB 0.782 39.581 39.000 -0.335 0.000 1.156 322 F HN 0.526 nan 8.300 nan 0.000 0.483 323 Y N -0.199 120.113 120.300 0.020 0.000 2.527 323 Y HA 0.287 4.837 4.550 -0.000 0.000 0.247 323 Y C 0.456 176.373 175.900 0.027 0.000 1.138 323 Y CA -0.282 57.820 58.100 0.003 0.000 1.228 323 Y CB 0.351 38.780 38.460 -0.051 0.000 1.252 323 Y HN 0.489 nan 8.280 nan 0.000 0.531 324 S N -1.981 113.801 115.700 0.135 0.000 2.588 324 S HA 0.319 4.789 4.470 -0.000 0.000 0.269 324 S C 0.231 174.857 174.600 0.044 0.000 1.157 324 S CA -0.818 57.439 58.200 0.095 0.000 0.824 324 S CB 1.679 64.942 63.200 0.106 0.000 1.126 324 S HN -0.081 nan 8.310 nan 0.000 0.464 325 E N 1.516 121.732 120.200 0.027 0.000 2.077 325 E HA -0.080 4.269 4.350 -0.000 0.000 0.193 325 E C 2.136 178.744 176.600 0.013 0.000 0.989 325 E CA 2.200 58.596 56.400 -0.007 0.000 0.800 325 E CB -1.061 28.643 29.700 0.008 0.000 0.746 325 E HN 0.921 nan 8.360 nan 0.000 0.452 326 T N -1.155 113.434 114.554 0.058 0.000 2.867 326 T HA -0.062 4.288 4.350 -0.000 0.000 0.268 326 T C 1.750 176.545 174.700 0.159 0.000 1.057 326 T CA 1.023 63.176 62.100 0.088 0.000 1.136 326 T CB -0.117 68.804 68.868 0.089 0.000 0.874 326 T HN 0.143 nan 8.240 nan 0.000 0.466 327 E N 0.949 121.272 120.200 0.205 0.000 2.077 327 E HA -0.024 4.326 4.350 -0.000 0.000 0.193 327 E C 2.133 178.982 176.600 0.415 0.000 0.989 327 E CA 1.244 57.890 56.400 0.411 0.000 0.800 327 E CB -0.353 29.581 29.700 0.390 0.000 0.746 327 E HN 0.563 nan 8.360 nan 0.000 0.452 328 I N 0.871 121.470 120.570 0.048 0.000 2.179 328 I HA -0.259 3.911 4.170 -0.000 0.000 0.242 328 I C 2.444 178.564 176.117 0.005 0.000 1.088 328 I CA 1.147 62.306 61.300 -0.236 0.000 1.357 328 I CB -0.412 37.261 38.000 -0.544 0.000 1.051 328 I HN 0.089 nan 8.210 nan 0.000 0.409 329 T N 0.017 114.586 114.554 0.025 0.000 2.684 329 T HA -0.169 4.181 4.350 -0.000 0.000 0.267 329 T C 2.141 176.895 174.700 0.091 0.000 1.036 329 T CA 1.921 64.040 62.100 0.032 0.000 1.148 329 T CB -0.208 68.677 68.868 0.028 0.000 0.863 329 T HN 0.272 nan 8.240 nan 0.000 0.436 330 S N 0.796 116.606 115.700 0.182 0.000 2.368 330 S HA -0.012 4.458 4.470 -0.000 0.000 0.224 330 S C 1.641 176.366 174.600 0.208 0.000 1.029 330 S CA 0.724 59.070 58.200 0.244 0.000 0.988 330 S CB -0.450 62.962 63.200 0.353 0.000 0.838 330 S HN 0.460 nan 8.310 nan 0.000 0.462 331 F N 2.771 122.708 119.950 -0.022 0.000 2.134 331 F HA -0.114 4.413 4.527 -0.000 0.000 0.299 331 F C 2.409 178.090 175.800 -0.199 0.000 1.097 331 F CA 1.408 59.126 58.000 -0.470 0.000 1.264 331 F CB -1.127 37.813 39.000 -0.100 0.000 1.001 331 F HN 0.105 nan 8.300 nan 0.000 0.479 332 T N 0.226 114.736 114.554 -0.074 0.000 2.746 332 T HA -0.237 4.113 4.350 -0.000 0.000 0.267 332 T C 1.872 176.473 174.700 -0.166 0.000 1.039 332 T CA 1.792 63.798 62.100 -0.156 0.000 1.142 332 T CB -0.331 68.500 68.868 -0.062 0.000 0.866 332 T HN 0.371 nan 8.240 nan 0.000 0.444 333 Q N -0.417 119.337 119.800 -0.076 0.000 2.061 333 Q HA -0.153 4.187 4.340 -0.000 0.000 0.204 333 Q C 2.081 178.037 176.000 -0.072 0.000 0.984 333 Q CA 1.748 57.521 55.803 -0.051 0.000 0.846 333 Q CB -0.356 28.397 28.738 0.025 0.000 0.902 333 Q HN 0.611 nan 8.270 nan 0.000 0.421 334 Y N 0.799 120.966 120.300 -0.220 0.000 2.097 334 Y HA -0.272 4.278 4.550 -0.000 0.000 0.282 334 Y C 2.127 177.830 175.900 -0.328 0.000 1.152 334 Y CA 1.388 59.346 58.100 -0.236 0.000 1.136 334 Y CB -0.381 37.899 38.460 -0.299 0.000 0.975 334 Y HN -0.143 nan 8.280 nan 0.000 0.498 335 V N 0.544 120.189 119.914 -0.448 0.000 2.324 335 V HA -0.391 3.729 4.120 -0.000 0.000 0.250 335 V C 2.669 178.578 176.094 -0.308 0.000 1.060 335 V CA 1.966 63.999 62.300 -0.444 0.000 1.042 335 V CB -1.651 29.855 31.823 -0.528 0.000 0.650 335 V HN 0.599 nan 8.190 nan 0.000 0.450 336 A N -0.948 121.682 122.820 -0.318 0.000 1.902 336 A HA -0.293 4.027 4.320 -0.000 0.000 0.217 336 A C 2.171 179.471 177.584 -0.474 0.000 1.181 336 A CA 2.011 53.810 52.037 -0.396 0.000 0.623 336 A CB -0.449 18.398 19.000 -0.253 0.000 0.818 336 A HN 0.648 nan 8.150 nan 0.000 0.443 337 Q N -0.738 118.847 119.800 -0.359 0.000 2.079 337 Q HA -0.027 4.313 4.340 -0.000 0.000 0.200 337 Q C 2.418 178.160 176.000 -0.430 0.000 0.974 337 Q CA 1.267 56.858 55.803 -0.354 0.000 0.840 337 Q CB -0.365 28.218 28.738 -0.258 0.000 0.898 337 Q HN 0.674 nan 8.270 nan 0.000 0.430 338 A N 1.141 123.701 122.820 -0.433 0.000 1.933 338 A HA -0.106 4.214 4.320 -0.000 0.000 0.218 338 A C 2.290 179.844 177.584 -0.050 0.000 1.175 338 A CA 1.504 53.378 52.037 -0.272 0.000 0.628 338 A CB -0.752 18.062 19.000 -0.309 0.000 0.814 338 A HN 0.388 nan 8.150 nan 0.000 0.444 339 A N -0.018 122.739 122.820 -0.105 0.000 1.877 339 A HA -0.181 4.139 4.320 -0.000 0.000 0.216 339 A C 2.119 179.447 177.584 -0.427 0.000 1.186 339 A CA 1.871 53.717 52.037 -0.319 0.000 0.620 339 A CB -0.472 18.163 19.000 -0.607 0.000 0.822 339 A HN 0.534 nan 8.150 nan 0.000 0.443 340 K N -0.157 119.872 120.400 -0.620 0.000 2.032 340 K HA -0.106 4.214 4.320 -0.000 0.000 0.209 340 K C 2.426 178.843 176.600 -0.305 0.000 1.048 340 K CA 1.659 57.711 56.287 -0.392 0.000 0.927 340 K CB -0.238 32.049 32.500 -0.354 0.000 0.712 340 K HN 0.439 nan 8.250 nan 0.000 0.441 341 S N -0.041 115.370 115.700 -0.483 0.000 2.355 341 S HA -0.110 4.360 4.470 -0.000 0.000 0.222 341 S C 1.557 175.839 174.600 -0.529 0.000 1.031 341 S CA 1.303 59.090 58.200 -0.687 0.000 0.993 341 S CB -0.145 62.210 63.200 -1.408 0.000 0.859 341 S HN 0.294 nan 8.310 nan 0.000 0.453 342 Y N 0.140 120.420 120.300 -0.032 0.000 2.483 342 Y HA 0.479 5.029 4.550 -0.000 0.000 0.258 342 Y C 0.636 176.541 175.900 0.009 0.000 1.083 342 Y CA -0.721 57.382 58.100 0.006 0.000 1.283 342 Y CB -0.176 38.307 38.460 0.039 0.000 1.178 342 Y HN 0.059 nan 8.280 nan 0.000 0.515 343 L N 2.088 123.353 121.223 0.070 0.000 2.421 343 L HA 0.342 4.681 4.340 -0.000 0.000 0.263 343 L C -2.167 174.721 176.870 0.029 0.000 1.122 343 L CA -2.030 52.819 54.840 0.015 0.000 0.804 343 L CB 0.513 42.497 42.059 -0.125 0.000 1.150 343 L HN -0.176 nan 8.230 nan 0.000 0.457 344 P HA 0.015 nan 4.420 nan 0.000 0.265 344 P C -0.599 176.710 177.300 0.014 0.000 1.193 344 P CA 0.121 63.236 63.100 0.025 0.000 0.765 344 P CB 0.826 32.536 31.700 0.017 0.000 0.823 345 S N 1.785 117.492 115.700 0.012 0.000 2.669 345 S HA 0.530 5.000 4.470 -0.000 0.000 0.270 345 S C 1.219 175.812 174.600 -0.011 0.000 1.225 345 S CA 0.522 58.728 58.200 0.010 0.000 0.991 345 S CB -0.238 62.968 63.200 0.009 0.000 0.987 345 S HN 0.850 nan 8.310 nan 0.000 0.552 346 G N 0.880 109.668 108.800 -0.020 0.000 2.136 346 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.242 346 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.242 346 G C -0.082 174.789 174.900 -0.047 0.000 0.989 346 G CA 0.539 45.620 45.100 -0.032 0.000 0.682 346 G HN 1.309 nan 8.290 nan 0.000 0.522 347 I N -3.365 117.171 120.570 -0.058 0.000 2.994 347 I HA 0.763 4.933 4.170 -0.000 0.000 0.306 347 I C -2.597 173.471 176.117 -0.082 0.000 1.195 347 I CA -3.350 57.908 61.300 -0.069 0.000 1.001 347 I CB 2.335 40.287 38.000 -0.080 0.000 1.244 347 I HN -0.127 nan 8.210 nan 0.000 0.437 348 P HA 0.169 nan 4.420 nan 0.000 0.271 348 P C -0.813 176.459 177.300 -0.047 0.000 1.220 348 P CA -0.018 63.044 63.100 -0.063 0.000 0.768 348 P CB 1.287 32.979 31.700 -0.012 0.000 0.848 349 V N 3.861 123.724 119.914 -0.086 0.000 2.577 349 V HA 0.338 4.458 4.120 -0.000 0.000 0.303 349 V C -0.459 175.617 176.094 -0.030 0.000 1.042 349 V CA -0.433 61.851 62.300 -0.027 0.000 0.872 349 V CB 2.168 33.983 31.823 -0.014 0.000 0.998 349 V HN 0.441 nan 8.190 nan 0.000 0.423 350 D N 4.546 125.008 120.400 0.104 0.000 2.502 350 D HA 0.635 5.275 4.640 -0.000 0.000 0.249 350 D C -0.690 175.687 176.300 0.129 0.000 1.092 350 D CA -0.061 54.011 54.000 0.120 0.000 0.839 350 D CB 2.508 43.481 40.800 0.288 0.000 1.264 350 D HN 0.366 nan 8.370 nan 0.000 0.511 351 I N 1.579 122.162 120.570 0.022 0.000 2.439 351 I HA 0.233 4.403 4.170 -0.000 0.000 0.283 351 I C 0.118 176.378 176.117 0.238 0.000 1.023 351 I CA -0.723 60.641 61.300 0.107 0.000 1.100 351 I CB 1.845 39.865 38.000 0.034 0.000 1.238 351 I HN -0.110 nan 8.210 nan 0.000 0.445 352 K N 6.930 127.513 120.400 0.305 0.000 2.183 352 K HA 0.615 4.935 4.320 -0.000 0.000 0.274 352 K C -0.928 175.845 176.600 0.289 0.000 1.009 352 K CA -0.514 55.977 56.287 0.340 0.000 0.888 352 K CB 1.226 33.871 32.500 0.243 0.000 1.078 352 K HN 0.559 nan 8.250 nan 0.000 0.459 353 I N 4.414 125.175 120.570 0.319 0.000 2.354 353 I HA 0.208 4.377 4.170 -0.000 0.000 0.286 353 I C -0.636 175.708 176.117 0.378 0.000 1.007 353 I CA -0.869 60.652 61.300 0.367 0.000 1.167 353 I CB 1.316 39.552 38.000 0.394 0.000 1.320 353 I HN 0.496 nan 8.210 nan 0.000 0.458 354 N N 4.073 122.975 118.700 0.337 0.000 2.370 354 N HA 0.497 5.237 4.740 -0.000 0.000 0.303 354 N C 0.134 175.817 175.510 0.287 0.000 1.103 354 N CA -0.351 52.857 53.050 0.264 0.000 0.848 354 N CB 2.153 40.736 38.487 0.159 0.000 1.235 354 N HN 0.649 nan 8.380 nan 0.000 0.496 355 G N -0.562 108.398 108.800 0.267 0.000 2.621 355 G HA2 0.078 4.038 3.960 -0.000 0.000 0.271 355 G HA3 0.078 4.038 3.960 -0.000 0.000 0.271 355 G C 0.874 175.790 174.900 0.027 0.000 1.236 355 G CA -0.291 44.909 45.100 0.166 0.000 0.958 355 G HN 0.442 nan 8.290 nan 0.000 0.512 356 S N -0.570 115.101 115.700 -0.048 0.000 2.423 356 S HA -0.119 4.351 4.470 -0.000 0.000 0.231 356 S C 1.776 176.372 174.600 -0.007 0.000 1.014 356 S CA 1.625 59.795 58.200 -0.051 0.000 0.965 356 S CB -0.241 62.909 63.200 -0.083 0.000 0.785 356 S HN 0.683 nan 8.310 nan 0.000 0.495 357 D N -0.489 119.916 120.400 0.008 0.000 2.340 357 D HA 0.218 4.858 4.640 -0.000 0.000 0.220 357 D C 1.262 177.575 176.300 0.021 0.000 1.039 357 D CA 0.801 54.810 54.000 0.016 0.000 0.866 357 D CB -0.678 40.133 40.800 0.018 0.000 0.913 357 D HN 0.408 nan 8.370 nan 0.000 0.523 358 G N 0.065 108.884 108.800 0.031 0.000 2.176 358 G HA2 -0.292 3.667 3.960 -0.000 0.000 0.253 358 G HA3 -0.292 3.667 3.960 -0.000 0.000 0.253 358 G C -0.106 174.815 174.900 0.034 0.000 0.979 358 G CA -0.022 45.100 45.100 0.037 0.000 0.641 358 G HN 0.459 nan 8.290 nan 0.000 0.530 359 E N 1.316 121.536 120.200 0.033 0.000 2.316 359 E HA 0.378 4.728 4.350 -0.000 0.000 0.275 359 E C 0.028 176.653 176.600 0.041 0.000 1.029 359 E CA 0.108 56.515 56.400 0.012 0.000 0.871 359 E CB 0.608 30.311 29.700 0.005 0.000 1.022 359 E HN 0.149 nan 8.360 nan 0.000 0.418 360 T N 4.229 118.774 114.554 -0.015 0.000 2.779 360 T HA 0.019 4.369 4.350 -0.000 0.000 0.296 360 T C 0.899 175.646 174.700 0.079 0.000 0.938 360 T CA -0.375 61.747 62.100 0.037 0.000 1.119 360 T CB 0.756 69.595 68.868 -0.048 0.000 0.891 360 T HN 0.360 nan 8.240 nan 0.000 0.526 361 Q N 1.545 121.478 119.800 0.222 0.000 2.373 361 Q HA 0.169 4.509 4.340 -0.000 0.000 0.210 361 Q C 0.958 177.173 176.000 0.358 0.000 0.913 361 Q CA 0.321 56.254 55.803 0.216 0.000 0.911 361 Q CB 0.465 29.208 28.738 0.009 0.000 1.040 361 Q HN 0.808 nan 8.270 nan 0.000 0.521 362 S N -1.363 114.579 115.700 0.403 0.000 2.636 362 S HA 0.680 5.150 4.470 -0.000 0.000 0.268 362 S C -1.409 173.442 174.600 0.418 0.000 1.159 362 S CA -0.963 57.428 58.200 0.318 0.000 0.815 362 S CB 1.525 64.782 63.200 0.096 0.000 1.130 362 S HN 0.144 nan 8.310 nan 0.000 0.471 363 F N 0.642 120.666 119.950 0.124 0.000 2.591 363 F HA 0.760 5.287 4.527 -0.000 0.000 0.309 363 F C -1.816 173.971 175.800 -0.021 0.000 1.098 363 F CA -0.673 57.382 58.000 0.091 0.000 0.937 363 F CB 1.805 40.884 39.000 0.132 0.000 1.250 363 F HN 0.641 nan 8.300 nan 0.000 0.447 364 V N 4.096 123.618 119.914 -0.654 0.000 2.709 364 V HA 0.764 4.884 4.120 -0.000 0.000 0.308 364 V C -0.936 174.534 176.094 -1.041 0.000 1.062 364 V CA -0.410 61.488 62.300 -0.670 0.000 0.901 364 V CB 1.920 33.578 31.823 -0.276 0.000 1.003 364 V HN 0.878 nan 8.190 nan 0.000 0.425 365 S N 2.275 117.359 115.700 -1.027 0.000 2.565 365 S HA 0.792 5.262 4.470 -0.000 0.000 0.269 365 S C -0.978 173.140 174.600 -0.803 0.000 1.153 365 S CA -0.551 57.114 58.200 -0.891 0.000 0.835 365 S CB 2.359 64.970 63.200 -0.983 0.000 1.122 365 S HN 0.871 nan 8.310 nan 0.000 0.462 366 T N 0.618 114.742 114.554 -0.716 0.000 2.916 366 T HA 0.536 4.885 4.350 -0.000 0.000 0.298 366 T C 1.163 175.707 174.700 -0.260 0.000 1.031 366 T CA 0.161 61.895 62.100 -0.609 0.000 0.993 366 T CB 1.439 69.618 68.868 -1.148 0.000 1.045 366 T HN 1.136 nan 8.240 nan 0.000 0.454 367 T N 1.226 115.727 114.554 -0.089 0.000 3.035 367 T HA 0.462 4.812 4.350 -0.000 0.000 0.268 367 T C 1.346 176.002 174.700 -0.073 0.000 1.109 367 T CA 0.884 62.963 62.100 -0.035 0.000 1.119 367 T CB -0.456 68.415 68.868 0.004 0.000 0.900 367 T HN 1.490 nan 8.240 nan 0.000 0.503 368 G N -0.180 108.546 108.800 -0.124 0.000 2.297 368 G HA2 0.411 4.371 3.960 -0.000 0.000 0.209 368 G HA3 0.411 4.371 3.960 -0.000 0.000 0.209 368 G C 0.379 175.231 174.900 -0.080 0.000 1.267 368 G CA -0.083 44.955 45.100 -0.104 0.000 1.127 368 G HN 1.476 nan 8.290 nan 0.000 0.498 369 G N -1.177 107.591 108.800 -0.054 0.000 2.594 369 G HA2 0.380 4.340 3.960 -0.000 0.000 0.297 369 G HA3 0.380 4.340 3.960 -0.000 0.000 0.297 369 G C 0.476 175.355 174.900 -0.036 0.000 1.273 369 G CA 1.831 46.908 45.100 -0.039 0.000 0.974 369 G HN 2.999 nan 8.290 nan 0.000 0.552 370 N N -0.999 117.687 118.700 -0.024 0.000 2.284 370 N HA 0.700 5.440 4.740 -0.000 0.000 0.289 370 N C 1.536 177.047 175.510 0.001 0.000 1.179 370 N CA 0.796 53.841 53.050 -0.008 0.000 0.774 370 N CB 1.460 nan 38.487 nan 0.000 1.548 370 N HN 2.643 nan 8.380 nan 0.000 0.473 371 G N -1.138 107.676 108.800 0.022 0.000 2.258 371 G HA2 -0.032 3.928 3.960 -0.000 0.000 0.274 371 G HA3 -0.032 3.928 3.960 -0.000 0.000 0.274 371 G C 1.068 175.993 174.900 0.041 0.000 1.021 371 G CA 1.297 46.418 45.100 0.035 0.000 0.798 371 G HN 1.891 nan 8.290 nan 0.000 0.507 372 G N -1.292 107.519 108.800 0.019 0.000 3.088 372 G HA2 0.349 4.309 3.960 -0.000 0.000 0.217 372 G HA3 0.349 4.309 3.960 -0.000 0.000 0.217 372 G C 0.337 175.226 174.900 -0.019 0.000 1.159 372 G CA -0.391 44.697 45.100 -0.020 0.000 0.760 372 G HN 0.447 nan 8.290 nan 0.000 0.550 373 Y N 1.819 122.121 120.300 0.004 0.000 2.624 373 Y HA 0.357 4.907 4.550 -0.000 0.000 0.354 373 Y C 0.431 176.329 175.900 -0.003 0.000 1.051 373 Y CA -1.187 56.879 58.100 -0.058 0.000 1.377 373 Y CB -0.403 37.985 38.460 -0.120 0.000 1.168 373 Y HN 0.352 nan 8.280 nan 0.000 0.525 374 Y N 0.532 120.838 120.300 0.010 0.000 2.568 374 Y HA 0.873 5.423 4.550 -0.000 0.000 0.327 374 Y C -0.096 175.789 175.900 -0.026 0.000 1.163 374 Y CA -1.155 56.947 58.100 0.003 0.000 1.219 374 Y CB 1.190 39.648 38.460 -0.002 0.000 1.308 374 Y HN 0.376 nan 8.280 nan 0.000 0.503 375 T N -1.168 113.431 114.554 0.075 0.000 2.903 375 T HA 0.514 4.864 4.350 -0.000 0.000 0.299 375 T C -1.953 172.824 174.700 0.128 0.000 1.093 375 T CA -0.645 61.441 62.100 -0.024 0.000 1.002 375 T CB 1.675 70.513 68.868 -0.050 0.000 1.127 375 T HN 1.055 nan 8.240 nan 0.000 0.488 376 H N 0.188 119.241 119.070 -0.028 0.000 2.877 376 H HA 0.643 5.199 4.556 -0.000 0.000 0.347 376 H C -1.685 173.499 175.328 -0.240 0.000 1.042 376 H CA -0.532 55.445 56.048 -0.119 0.000 1.276 376 H CB 1.748 31.406 29.762 -0.173 0.000 1.681 376 H HN 0.681 nan 8.280 nan 0.000 0.521 377 V N 6.193 125.623 119.914 -0.806 0.000 2.398 377 V HA 0.190 4.310 4.120 -0.000 0.000 0.286 377 V C -0.273 175.414 176.094 -0.679 0.000 1.026 377 V CA -0.512 61.472 62.300 -0.527 0.000 0.868 377 V CB 0.826 32.474 31.823 -0.293 0.000 0.982 377 V HN 0.710 nan 8.190 nan 0.000 0.443 378 F N 3.594 123.482 119.950 -0.103 0.000 2.669 378 F HA 0.431 4.958 4.527 0.000 0.000 0.353 378 F C 1.405 177.157 175.800 -0.080 0.000 1.192 378 F CA -0.305 57.693 58.000 -0.003 0.000 1.317 378 F CB -0.029 39.015 39.000 0.073 0.000 1.652 378 F HN 0.575 nan 8.300 nan 0.000 0.608 379 G N 0.367 109.148 108.800 -0.032 0.000 2.539 379 G HA2 0.361 4.321 3.960 -0.000 0.000 0.258 379 G HA3 0.361 4.321 3.960 -0.000 0.000 0.258 379 G C -0.109 174.741 174.900 -0.085 0.000 1.202 379 G CA -0.579 44.487 45.100 -0.056 0.000 0.851 379 G HN 0.430 nan 8.290 nan 0.000 0.556 380 S N -0.014 115.652 115.700 -0.057 0.000 2.610 380 S HA 0.465 4.935 4.470 -0.000 0.000 0.273 380 S C -0.080 174.507 174.600 -0.022 0.000 1.274 380 S CA -0.730 57.429 58.200 -0.068 0.000 1.023 380 S CB 0.773 63.975 63.200 0.003 0.000 0.962 380 S HN 0.413 nan 8.310 nan 0.000 0.523 381 Y N 0.000 120.321 120.300 0.036 0.000 2.660 381 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 381 Y CA 0.000 58.117 58.100 0.029 0.000 1.940 381 Y CB 0.000 38.478 38.460 0.030 0.000 1.050 381 Y HN 0.000 nan 8.280 nan 0.000 0.758