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 2v3u_1_A DATA FIRST_RESID 1 DATA SEQUENCE GGVVLRVVTV LEEPFVMVSE NVLGKPKKYQ GFSIDVLDAL SNYLGFNYEI DATA SEQUENCE YVAPDHKYGS PQEDGTWNGL VGELVFKRAD IGISALTITP DRENVVDFTT DATA SEQUENCE RYMDYSVGVL LRRGTSIQSL QDLSKQTDIP YGTVLDSAVY QHVRMKGLNP DATA SEQUENCE FERDSMYSQM WRMINRXXXX XNNVLESQAG IQKVKYGNYA FVWDAAVLEY DATA SEQUENCE VAINDPDCSF YTVGXXXADR GYGIALQHGS PYRDVFSQRI LELQQSGDMD DATA SEQUENCE ILKHKWWPKN G 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 1 G C 0.000 174.922 174.900 0.037 0.000 0.946 1 G CA 0.000 45.114 45.100 0.023 0.000 0.502 2 G N -0.063 108.764 108.800 0.046 0.000 2.491 2 G HA2 0.498 4.457 3.960 -0.001 0.000 0.242 2 G HA3 0.498 4.457 3.960 -0.001 0.000 0.242 2 G C 0.629 175.587 174.900 0.097 0.000 1.266 2 G CA -0.030 45.117 45.100 0.077 0.000 0.844 2 G HN 0.991 nan 8.290 nan 0.000 0.571 3 V N 1.912 121.901 119.914 0.124 0.000 2.901 3 V HA 0.162 4.281 4.120 -0.001 0.000 0.307 3 V C 0.327 176.508 176.094 0.145 0.000 1.084 3 V CA 0.002 62.373 62.300 0.119 0.000 1.184 3 V CB 1.182 33.079 31.823 0.124 0.000 0.941 3 V HN 0.446 nan 8.190 nan 0.000 0.493 4 V N 8.044 128.022 119.914 0.106 0.000 2.333 4 V HA 0.353 4.473 4.120 -0.001 0.000 0.274 4 V C 0.207 176.358 176.094 0.096 0.000 1.028 4 V CA -0.441 61.930 62.300 0.117 0.000 0.851 4 V CB 1.132 33.002 31.823 0.078 0.000 1.000 4 V HN 0.651 nan 8.190 nan 0.000 0.456 5 L N 4.908 126.194 121.223 0.104 0.000 2.326 5 L HA 0.519 4.858 4.340 -0.001 0.000 0.278 5 L C 0.532 177.438 176.870 0.060 0.000 1.092 5 L CA -0.402 54.427 54.840 -0.018 0.000 0.810 5 L CB 0.963 42.828 42.059 -0.322 0.000 1.153 5 L HN 0.571 nan 8.230 nan 0.000 0.439 6 R N 1.904 122.426 120.500 0.037 0.000 2.221 6 R HA 0.437 4.776 4.340 -0.001 0.000 0.327 6 R C -1.186 175.172 176.300 0.097 0.000 1.033 6 R CA -0.367 55.798 56.100 0.109 0.000 0.887 6 R CB 0.991 31.356 30.300 0.109 0.000 1.057 6 R HN 0.393 nan 8.270 nan 0.000 0.455 7 V N 5.773 125.755 119.914 0.112 0.000 2.370 7 V HA 0.275 4.394 4.120 -0.001 0.000 0.283 7 V C -0.383 175.634 176.094 -0.129 0.000 1.023 7 V CA -0.735 61.541 62.300 -0.040 0.000 0.857 7 V CB 1.573 33.309 31.823 -0.147 0.000 0.985 7 V HN 0.522 nan 8.190 nan 0.000 0.443 8 V N 5.247 125.006 119.914 -0.259 0.000 2.481 8 V HA 0.772 4.891 4.120 -0.001 0.000 0.286 8 V C 0.108 175.962 176.094 -0.399 0.000 1.042 8 V CA 0.478 62.421 62.300 -0.594 0.000 0.928 8 V CB 1.960 33.456 31.823 -0.546 0.000 0.986 8 V HN 1.040 nan 8.190 nan 0.000 0.462 9 T N 4.199 118.492 114.554 -0.434 0.000 2.812 9 T HA 0.712 5.061 4.350 -0.001 0.000 0.294 9 T C -1.618 172.905 174.700 -0.294 0.000 1.159 9 T CA -0.377 61.540 62.100 -0.304 0.000 1.008 9 T CB 1.837 70.525 68.868 -0.299 0.000 1.289 9 T HN 0.576 nan 8.240 nan 0.000 0.514 10 V N 2.682 122.434 119.914 -0.270 0.000 2.638 10 V HA 0.486 4.605 4.120 -0.001 0.000 0.306 10 V C -0.270 175.740 176.094 -0.139 0.000 1.052 10 V CA -0.923 61.195 62.300 -0.303 0.000 0.885 10 V CB 1.825 33.246 31.823 -0.669 0.000 0.999 10 V HN 0.773 nan 8.190 nan 0.000 0.424 11 L N 3.865 125.035 121.223 -0.088 0.000 2.410 11 L HA 0.530 4.869 4.340 -0.001 0.000 0.273 11 L C -0.031 176.901 176.870 0.103 0.000 1.152 11 L CA 0.451 55.303 54.840 0.019 0.000 0.855 11 L CB 0.624 42.687 42.059 0.007 0.000 1.129 11 L HN 0.750 nan 8.230 nan 0.000 0.463 12 E N 2.308 122.603 120.200 0.158 0.000 2.597 12 E HA 0.205 4.555 4.350 -0.001 0.000 0.310 12 E C -1.580 175.186 176.600 0.277 0.000 0.970 12 E CA -0.418 56.147 56.400 0.276 0.000 0.819 12 E CB 1.268 31.204 29.700 0.394 0.000 1.267 12 E HN 0.508 nan 8.360 nan 0.000 0.411 13 E N 4.688 125.030 120.200 0.237 0.000 2.242 13 E HA 0.350 4.699 4.350 -0.001 0.000 0.275 13 E C -1.968 174.563 176.600 -0.115 0.000 1.002 13 E CA -1.991 54.389 56.400 -0.034 0.000 0.841 13 E CB 1.573 31.287 29.700 0.023 0.000 1.109 13 E HN 0.256 nan 8.360 nan 0.000 0.394 14 P HA 0.130 nan 4.420 nan 0.000 0.241 14 P C -0.210 176.588 177.300 -0.838 0.000 1.783 14 P CA 0.054 62.562 63.100 -0.987 0.000 1.052 14 P CB -0.137 30.640 31.700 -1.538 0.000 1.594 15 F N -0.159 119.576 119.950 -0.358 0.000 2.147 15 F HA 0.061 4.587 4.527 -0.001 0.000 0.291 15 F C 1.254 176.889 175.800 -0.276 0.000 1.093 15 F CA 1.049 58.919 58.000 -0.218 0.000 1.263 15 F CB 0.061 39.046 39.000 -0.025 0.000 1.036 15 F HN -0.270 nan 8.300 nan 0.000 0.481 16 V N 1.553 121.488 119.914 0.036 0.000 2.488 16 V HA 0.360 4.479 4.120 -0.001 0.000 0.293 16 V C -0.569 175.544 176.094 0.032 0.000 1.027 16 V CA -0.628 61.668 62.300 -0.007 0.000 0.862 16 V CB 1.704 33.534 31.823 0.012 0.000 1.008 16 V HN 0.063 nan 8.190 nan 0.000 0.428 17 M N 4.839 124.450 119.600 0.017 0.000 2.530 17 M HA 0.681 5.160 4.480 -0.001 0.000 0.307 17 M C -0.551 175.784 176.300 0.059 0.000 1.161 17 M CA -1.028 54.293 55.300 0.035 0.000 0.903 17 M CB 2.545 35.130 32.600 -0.025 0.000 1.711 17 M HN 0.500 nan 8.290 nan 0.000 0.451 18 V N -0.416 119.489 119.914 -0.014 0.000 2.644 18 V HA 0.613 4.732 4.120 -0.001 0.000 0.295 18 V C -0.147 175.869 176.094 -0.130 0.000 1.053 18 V CA -0.440 61.735 62.300 -0.208 0.000 0.987 18 V CB 1.506 33.179 31.823 -0.250 0.000 1.006 18 V HN 0.835 nan 8.190 nan 0.000 0.472 19 S N 2.535 118.131 115.700 -0.173 0.000 2.474 19 S HA 0.387 4.856 4.470 -0.001 0.000 0.320 19 S C -0.164 174.361 174.600 -0.125 0.000 1.067 19 S CA -0.308 57.832 58.200 -0.100 0.000 1.127 19 S CB 0.522 63.692 63.200 -0.050 0.000 0.971 19 S HN 0.926 nan 8.310 nan 0.000 0.472 20 E N 2.745 122.891 120.200 -0.090 0.000 2.436 20 E HA 0.233 4.582 4.350 -0.001 0.000 0.262 20 E C 0.224 176.796 176.600 -0.046 0.000 1.063 20 E CA 0.557 56.916 56.400 -0.068 0.000 0.944 20 E CB 0.373 30.051 29.700 -0.036 0.000 0.950 20 E HN 0.468 nan 8.360 nan 0.000 0.444 21 N N 0.388 119.067 118.700 -0.036 0.000 2.853 21 N HA 0.520 5.259 4.740 -0.001 0.000 0.258 21 N C -1.891 173.613 175.510 -0.011 0.000 1.444 21 N CA -0.557 52.481 53.050 -0.021 0.000 0.837 21 N CB 1.635 40.108 38.487 -0.023 0.000 1.489 21 N HN 0.235 nan 8.380 nan 0.000 0.529 22 V N 1.174 121.085 119.914 -0.006 0.000 3.001 22 V HA 0.532 4.652 4.120 -0.001 0.000 0.314 22 V C 0.146 176.239 176.094 -0.001 0.000 1.099 22 V CA -0.620 61.679 62.300 -0.002 0.000 0.989 22 V CB 1.219 33.042 31.823 -0.000 0.000 1.040 22 V HN 0.759 nan 8.190 nan 0.000 0.434 23 L N 4.806 126.030 121.223 0.001 0.000 3.843 23 L HA -0.203 4.137 4.340 -0.001 0.000 0.411 23 L C 1.266 178.137 176.870 0.002 0.000 1.205 23 L CA 0.752 55.593 54.840 0.002 0.000 0.945 23 L CB -1.813 40.247 42.059 0.001 0.000 1.929 23 L HN 1.392 nan 8.230 nan 0.000 0.934 24 G N -1.324 107.477 108.800 0.002 0.000 2.184 24 G HA2 -0.328 3.631 3.960 -0.001 0.000 0.264 24 G HA3 -0.328 3.631 3.960 -0.001 0.000 0.264 24 G C 0.299 175.200 174.900 0.002 0.000 0.975 24 G CA 0.701 45.803 45.100 0.003 0.000 0.642 24 G HN 0.455 nan 8.290 nan 0.000 0.536 25 K N 1.489 121.889 120.400 -0.000 0.000 2.322 25 K HA 0.496 4.815 4.320 -0.001 0.000 0.283 25 K C -2.236 174.362 176.600 -0.005 0.000 1.042 25 K CA -1.544 54.742 56.287 -0.002 0.000 0.958 25 K CB 0.847 33.346 32.500 -0.003 0.000 0.984 25 K HN 0.096 nan 8.250 nan 0.000 0.473 26 P HA -0.017 nan 4.420 nan 0.000 0.271 26 P C -0.970 176.318 177.300 -0.020 0.000 1.216 26 P CA -0.395 62.703 63.100 -0.003 0.000 0.771 26 P CB 0.550 32.253 31.700 0.004 0.000 0.864 27 K N 3.773 124.154 120.400 -0.032 0.000 2.451 27 K HA 0.089 4.408 4.320 -0.001 0.000 0.280 27 K C -0.241 176.287 176.600 -0.120 0.000 1.020 27 K CA 0.141 56.371 56.287 -0.095 0.000 1.008 27 K CB 0.181 32.615 32.500 -0.110 0.000 0.917 27 K HN 0.317 nan 8.250 nan 0.000 0.478 28 K N 3.625 123.919 120.400 -0.177 0.000 2.340 28 K HA 0.294 4.613 4.320 -0.001 0.000 0.244 28 K C -1.143 175.307 176.600 -0.251 0.000 0.973 28 K CA -0.886 55.342 56.287 -0.099 0.000 0.828 28 K CB 1.396 33.889 32.500 -0.011 0.000 1.226 28 K HN 0.425 nan 8.250 nan 0.000 0.437 29 Y N 0.743 121.074 120.300 0.051 0.000 2.509 29 Y HA 0.249 4.798 4.550 -0.002 0.000 0.341 29 Y C 0.261 176.176 175.900 0.025 0.000 1.038 29 Y CA -0.533 57.587 58.100 0.033 0.000 1.089 29 Y CB 2.293 40.776 38.460 0.039 0.000 1.241 29 Y HN 0.531 nan 8.280 nan 0.000 0.468 30 Q N 0.803 120.678 119.800 0.126 0.000 2.565 30 Q HA 0.883 5.222 4.340 -0.001 0.000 0.294 30 Q C -0.809 175.034 176.000 -0.262 0.000 1.005 30 Q CA -1.120 54.706 55.803 0.037 0.000 0.771 30 Q CB 2.965 31.799 28.738 0.159 0.000 1.486 30 Q HN 0.947 nan 8.270 nan 0.000 0.422 31 G N -0.242 108.146 108.800 -0.687 0.000 2.353 31 G HA2 -0.029 3.930 3.960 -0.001 0.000 0.424 31 G HA3 -0.029 3.930 3.960 -0.001 0.000 0.424 31 G C -0.783 173.328 174.900 -1.315 0.000 1.320 31 G CA -0.327 43.791 45.100 -1.637 0.000 0.995 31 G HN 0.674 nan 8.290 nan 0.000 0.580 32 F N 1.013 119.991 119.950 -1.620 0.000 2.134 32 F HA 0.031 4.557 4.527 -0.001 0.000 0.299 32 F C 2.620 178.278 175.800 -0.238 0.000 1.097 32 F CA 2.847 60.392 58.000 -0.759 0.000 1.264 32 F CB -0.250 38.444 39.000 -0.511 0.000 1.001 32 F HN 0.344 nan 8.300 nan 0.000 0.479 33 S N 0.543 116.061 115.700 -0.303 0.000 2.406 33 S HA -0.052 4.417 4.470 -0.001 0.000 0.228 33 S C 2.045 176.438 174.600 -0.346 0.000 1.020 33 S CA 0.893 58.910 58.200 -0.306 0.000 0.965 33 S CB -0.246 62.969 63.200 0.024 0.000 0.798 33 S HN 0.274 nan 8.310 nan 0.000 0.488 34 I N 2.355 122.765 120.570 -0.267 0.000 2.252 34 I HA -0.121 4.048 4.170 -0.001 0.000 0.245 34 I C 1.809 177.835 176.117 -0.151 0.000 1.102 34 I CA 1.250 62.441 61.300 -0.182 0.000 1.385 34 I CB -1.381 36.571 38.000 -0.080 0.000 1.064 34 I HN 0.186 nan 8.210 nan 0.000 0.414 35 D N 0.813 121.134 120.400 -0.131 0.000 2.117 35 D HA -0.116 4.524 4.640 -0.001 0.000 0.197 35 D C 2.460 178.653 176.300 -0.179 0.000 0.987 35 D CA 0.948 54.921 54.000 -0.045 0.000 0.829 35 D CB -0.171 40.715 40.800 0.145 0.000 0.961 35 D HN 0.131 nan 8.370 nan 0.000 0.460 36 V N 1.095 120.781 119.914 -0.380 0.000 2.307 36 V HA -0.203 3.916 4.120 -0.001 0.000 0.245 36 V C 2.488 178.327 176.094 -0.425 0.000 1.045 36 V CA 1.047 63.054 62.300 -0.488 0.000 1.024 36 V CB -0.510 30.787 31.823 -0.877 0.000 0.651 36 V HN 0.135 nan 8.190 nan 0.000 0.449 37 L N 0.593 121.560 121.223 -0.427 0.000 2.013 37 L HA -0.234 4.105 4.340 -0.001 0.000 0.212 37 L C 2.074 178.779 176.870 -0.275 0.000 1.073 37 L CA 2.230 56.835 54.840 -0.393 0.000 0.753 37 L CB -1.015 40.773 42.059 -0.450 0.000 0.890 37 L HN 0.315 nan 8.230 nan 0.000 0.432 38 D N -0.225 120.077 120.400 -0.164 0.000 2.117 38 D HA -0.141 4.498 4.640 -0.001 0.000 0.197 38 D C 2.220 178.456 176.300 -0.107 0.000 0.987 38 D CA 1.527 55.495 54.000 -0.054 0.000 0.829 38 D CB -0.232 40.577 40.800 0.015 0.000 0.961 38 D HN 0.522 nan 8.370 nan 0.000 0.460 39 A N 0.629 123.371 122.820 -0.131 0.000 1.940 39 A HA -0.151 4.169 4.320 -0.001 0.000 0.219 39 A C 2.395 179.899 177.584 -0.132 0.000 1.176 39 A CA 1.039 53.005 52.037 -0.119 0.000 0.631 39 A CB -0.722 18.200 19.000 -0.130 0.000 0.814 39 A HN 0.227 nan 8.150 nan 0.000 0.446 40 L N -1.111 119.981 121.223 -0.217 0.000 2.072 40 L HA -0.104 4.235 4.340 -0.001 0.000 0.205 40 L C 2.901 179.615 176.870 -0.260 0.000 1.079 40 L CA 1.287 55.999 54.840 -0.213 0.000 0.752 40 L CB -0.495 41.245 42.059 -0.532 0.000 0.906 40 L HN 0.505 nan 8.230 nan 0.000 0.436 41 S N 0.468 115.860 115.700 -0.512 0.000 2.359 41 S HA -0.193 4.276 4.470 -0.001 0.000 0.224 41 S C 1.840 176.125 174.600 -0.524 0.000 1.035 41 S CA 1.738 59.322 58.200 -1.025 0.000 1.018 41 S CB -0.227 62.682 63.200 -0.484 0.000 0.876 41 S HN 0.440 nan 8.310 nan 0.000 0.448 42 N N -0.173 118.392 118.700 -0.224 0.000 2.244 42 N HA -0.080 4.660 4.740 -0.001 0.000 0.183 42 N C 1.429 176.935 175.510 -0.007 0.000 1.016 42 N CA 1.205 54.199 53.050 -0.094 0.000 0.866 42 N CB -0.569 37.895 38.487 -0.039 0.000 0.980 42 N HN 0.612 nan 8.380 nan 0.000 0.430 43 Y N 0.897 121.125 120.300 -0.120 0.000 2.243 43 Y HA 0.079 4.628 4.550 -0.001 0.000 0.293 43 Y C 1.912 177.827 175.900 0.025 0.000 1.124 43 Y CA 0.931 59.012 58.100 -0.032 0.000 1.159 43 Y CB -0.297 38.158 38.460 -0.008 0.000 1.008 43 Y HN -0.115 nan 8.280 nan 0.000 0.527 44 L N -0.336 120.865 121.223 -0.038 0.000 2.446 44 L HA 0.212 4.551 4.340 -0.001 0.000 0.219 44 L C 1.761 178.656 176.870 0.042 0.000 1.116 44 L CA 1.091 55.955 54.840 0.040 0.000 0.844 44 L CB -0.416 41.948 42.059 0.509 0.000 0.970 44 L HN 0.421 nan 8.230 nan 0.000 0.457 45 G N -0.061 108.698 108.800 -0.069 0.000 2.147 45 G HA2 -0.324 3.635 3.960 -0.001 0.000 0.244 45 G HA3 -0.324 3.635 3.960 -0.001 0.000 0.244 45 G C 0.267 175.196 174.900 0.049 0.000 1.005 45 G CA 0.318 45.400 45.100 -0.031 0.000 0.713 45 G HN 0.307 nan 8.290 nan 0.000 0.515 46 F N 0.173 120.181 119.950 0.097 0.000 2.379 46 F HA 0.782 5.308 4.527 -0.001 0.000 0.332 46 F C 0.158 176.016 175.800 0.097 0.000 1.096 46 F CA -2.147 55.915 58.000 0.104 0.000 1.105 46 F CB 0.630 39.706 39.000 0.126 0.000 1.189 46 F HN -0.028 nan 8.300 nan 0.000 0.515 47 N N 0.966 119.845 118.700 0.297 0.000 2.447 47 N HA 0.410 5.149 4.740 -0.001 0.000 0.271 47 N C -1.272 174.479 175.510 0.402 0.000 1.226 47 N CA -0.242 52.913 53.050 0.174 0.000 0.980 47 N CB 1.376 39.889 38.487 0.042 0.000 1.206 47 N HN 0.857 nan 8.380 nan 0.000 0.558 48 Y N -2.327 118.094 120.300 0.202 0.000 2.609 48 Y HA 0.477 5.026 4.550 -0.002 0.000 0.336 48 Y C -1.275 174.685 175.900 0.099 0.000 1.129 48 Y CA -1.207 56.992 58.100 0.164 0.000 1.040 48 Y CB 0.968 39.559 38.460 0.218 0.000 1.310 48 Y HN 0.520 nan 8.280 nan 0.000 0.460 49 E N 2.872 123.246 120.200 0.290 0.000 2.256 49 E HA 0.649 4.998 4.350 -0.001 0.000 0.268 49 E C -1.755 175.006 176.600 0.268 0.000 0.877 49 E CA -0.832 55.700 56.400 0.220 0.000 0.757 49 E CB 2.685 32.464 29.700 0.131 0.000 1.183 49 E HN 0.747 nan 8.360 nan 0.000 0.418 50 I N 3.325 124.025 120.570 0.217 0.000 2.437 50 I HA 0.371 4.540 4.170 -0.001 0.000 0.298 50 I C -0.820 175.384 176.117 0.145 0.000 0.984 50 I CA -1.013 60.310 61.300 0.039 0.000 1.214 50 I CB 0.906 38.675 38.000 -0.385 0.000 1.365 50 I HN 0.593 nan 8.210 nan 0.000 0.469 51 Y N 4.020 124.279 120.300 -0.067 0.000 2.553 51 Y HA 0.737 5.286 4.550 -0.001 0.000 0.347 51 Y C -1.260 174.619 175.900 -0.034 0.000 1.019 51 Y CA -1.408 56.690 58.100 -0.004 0.000 1.032 51 Y CB 0.597 39.076 38.460 0.032 0.000 1.284 51 Y HN 0.162 nan 8.280 nan 0.000 0.466 52 V N 3.138 123.034 119.914 -0.029 0.000 2.546 52 V HA 0.613 4.732 4.120 -0.001 0.000 0.284 52 V C 0.647 176.677 176.094 -0.107 0.000 1.050 52 V CA -0.464 61.755 62.300 -0.134 0.000 0.981 52 V CB 0.856 32.663 31.823 -0.027 0.000 0.990 52 V HN 1.097 nan 8.190 nan 0.000 0.474 53 A N 7.762 130.470 122.820 -0.186 0.000 2.580 53 A HA 0.167 4.486 4.320 -0.001 0.000 0.244 53 A C -0.770 176.909 177.584 0.158 0.000 1.045 53 A CA -0.394 51.616 52.037 -0.045 0.000 0.761 53 A CB -0.310 18.660 19.000 -0.050 0.000 0.962 53 A HN 0.766 nan 8.150 nan 0.000 0.512 54 P HA -0.191 nan 4.420 nan 0.000 0.216 54 P C 0.556 177.903 177.300 0.077 0.000 1.150 54 P CA 1.788 64.991 63.100 0.171 0.000 0.843 54 P CB -0.077 31.706 31.700 0.139 0.000 0.787 55 D N -2.477 117.970 120.400 0.078 0.000 2.328 55 D HA -0.121 4.519 4.640 -0.001 0.000 0.226 55 D C 0.297 176.647 176.300 0.084 0.000 1.066 55 D CA -0.290 53.720 54.000 0.017 0.000 0.861 55 D CB -1.607 39.221 40.800 0.048 0.000 0.912 55 D HN 0.353 nan 8.370 nan 0.000 0.521 56 H N -1.158 117.918 119.070 0.009 0.000 2.921 56 H HA -0.172 4.383 4.556 -0.001 0.000 0.281 56 H C -0.453 174.859 175.328 -0.027 0.000 1.165 56 H CA 0.715 56.753 56.048 -0.017 0.000 1.151 56 H CB -1.266 28.498 29.762 0.003 0.000 1.311 56 H HN 0.303 nan 8.280 nan 0.000 0.361 57 K N -0.268 120.190 120.400 0.096 0.000 2.208 57 K HA 0.261 4.580 4.320 -0.001 0.000 0.247 57 K C 0.109 176.733 176.600 0.041 0.000 0.953 57 K CA -0.682 55.670 56.287 0.109 0.000 0.837 57 K CB 1.040 33.630 32.500 0.151 0.000 1.131 57 K HN -0.022 nan 8.250 nan 0.000 0.431 58 Y N 0.908 121.323 120.300 0.192 0.000 2.184 58 Y HA -0.009 4.540 4.550 -0.001 0.000 0.290 58 Y C 1.226 177.248 175.900 0.203 0.000 1.129 58 Y CA 1.442 59.654 58.100 0.186 0.000 1.144 58 Y CB 0.271 38.861 38.460 0.218 0.000 0.995 58 Y HN 0.863 nan 8.280 nan 0.000 0.513 59 G N -0.455 108.583 108.800 0.397 0.000 2.592 59 G HA2 0.297 4.256 3.960 -0.001 0.000 0.685 59 G HA3 0.297 4.256 3.960 -0.001 0.000 0.685 59 G C -1.001 174.155 174.900 0.427 0.000 1.278 59 G CA -0.554 44.778 45.100 0.387 0.000 0.822 59 G HN 0.615 nan 8.290 nan 0.000 0.652 60 S N 1.055 116.871 115.700 0.195 0.000 2.596 60 S HA 0.906 5.375 4.470 -0.001 0.000 0.270 60 S C -3.332 170.771 174.600 -0.829 0.000 1.155 60 S CA -1.135 56.961 58.200 -0.175 0.000 0.827 60 S CB 3.088 66.272 63.200 -0.027 0.000 1.130 60 S HN 0.833 nan 8.310 nan 0.000 0.467 61 P HA 0.274 nan 4.420 nan 0.000 0.276 61 P C -0.848 176.153 177.300 -0.498 0.000 1.243 61 P CA -0.049 62.331 63.100 -1.200 0.000 0.768 61 P CB 0.485 31.643 31.700 -0.903 0.000 0.856 62 Q N 1.869 121.450 119.800 -0.366 0.000 2.249 62 Q HA 0.100 4.439 4.340 -0.001 0.000 0.226 62 Q C 1.383 177.321 176.000 -0.102 0.000 0.983 62 Q CA -0.427 55.279 55.803 -0.161 0.000 0.930 62 Q CB 0.660 29.346 28.738 -0.087 0.000 1.193 62 Q HN 0.484 nan 8.270 nan 0.000 0.508 63 E N 1.177 121.351 120.200 -0.044 0.000 2.136 63 E HA -0.249 4.100 4.350 -0.001 0.000 0.202 63 E C 0.766 177.357 176.600 -0.015 0.000 1.019 63 E CA 2.097 58.488 56.400 -0.015 0.000 0.819 63 E CB 0.146 29.849 29.700 0.005 0.000 0.739 63 E HN 0.638 nan 8.360 nan 0.000 0.458 64 D N -1.996 118.396 120.400 -0.013 0.000 2.328 64 D HA 0.071 4.711 4.640 -0.001 0.000 0.221 64 D C 1.217 177.518 176.300 0.001 0.000 1.072 64 D CA 0.745 54.747 54.000 0.003 0.000 0.850 64 D CB 0.160 40.971 40.800 0.019 0.000 0.922 64 D HN 0.327 nan 8.370 nan 0.000 0.516 65 G N 0.503 109.280 108.800 -0.039 0.000 2.179 65 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.260 65 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.260 65 G C 0.561 175.440 174.900 -0.035 0.000 0.977 65 G CA 0.674 45.744 45.100 -0.050 0.000 0.641 65 G HN 0.790 nan 8.290 nan 0.000 0.533 66 T N -2.321 112.236 114.554 0.004 0.000 2.828 66 T HA 0.519 4.868 4.350 -0.001 0.000 0.290 66 T C 0.006 174.698 174.700 -0.013 0.000 1.019 66 T CA -0.209 61.956 62.100 0.109 0.000 1.031 66 T CB 1.432 70.447 68.868 0.245 0.000 1.001 66 T HN 0.386 nan 8.240 nan 0.000 0.531 67 W N 2.364 123.675 121.300 0.017 0.000 2.520 67 W HA 0.500 5.159 4.660 -0.002 0.000 0.323 67 W C 0.400 176.978 176.519 0.099 0.000 1.062 67 W CA -0.505 56.844 57.345 0.006 0.000 1.215 67 W CB 1.366 30.769 29.460 -0.096 0.000 1.340 67 W HN 0.979 nan 8.180 nan 0.000 0.516 68 N N 1.259 120.140 118.700 0.302 0.000 2.813 68 N HA 0.795 5.534 4.740 -0.001 0.000 0.320 68 N C 0.523 176.193 175.510 0.268 0.000 1.315 68 N CA 0.112 53.325 53.050 0.271 0.000 0.871 68 N CB -0.045 38.543 38.487 0.169 0.000 1.241 68 N HN 0.718 nan 8.380 nan 0.000 0.602 69 G N -0.765 108.158 108.800 0.204 0.000 2.697 69 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.240 69 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.240 69 G C 0.529 175.506 174.900 0.128 0.000 1.346 69 G CA 0.142 45.340 45.100 0.163 0.000 0.887 69 G HN 0.899 nan 8.290 nan 0.000 0.569 70 L N -0.401 120.856 121.223 0.056 0.000 2.021 70 L HA -0.152 4.187 4.340 -0.001 0.000 0.215 70 L C 3.035 179.915 176.870 0.016 0.000 1.074 70 L CA 2.801 57.636 54.840 -0.009 0.000 0.760 70 L CB -0.582 41.437 42.059 -0.066 0.000 0.889 70 L HN 0.588 nan 8.230 nan 0.000 0.433 71 V N 0.121 120.075 119.914 0.066 0.000 2.343 71 V HA -0.231 3.888 4.120 -0.001 0.000 0.247 71 V C 2.646 178.695 176.094 -0.076 0.000 1.051 71 V CA 1.868 64.138 62.300 -0.050 0.000 1.036 71 V CB -1.345 30.442 31.823 -0.059 0.000 0.654 71 V HN 0.691 nan 8.190 nan 0.000 0.451 72 G N -0.543 108.308 108.800 0.085 0.000 2.422 72 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.218 72 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.218 72 G C 1.452 176.399 174.900 0.079 0.000 1.146 72 G CA 0.608 45.738 45.100 0.050 0.000 0.769 72 G HN 0.473 nan 8.290 nan 0.000 0.547 73 E N 0.429 120.720 120.200 0.152 0.000 2.118 73 E HA -0.087 4.262 4.350 -0.001 0.000 0.195 73 E C 2.649 179.311 176.600 0.103 0.000 0.992 73 E CA 0.583 57.098 56.400 0.191 0.000 0.804 73 E CB -0.319 29.480 29.700 0.165 0.000 0.741 73 E HN 0.461 nan 8.360 nan 0.000 0.458 74 L N 0.163 121.377 121.223 -0.016 0.000 2.027 74 L HA -0.138 4.201 4.340 -0.001 0.000 0.206 74 L C 2.555 179.355 176.870 -0.118 0.000 1.074 74 L CA 0.647 55.441 54.840 -0.076 0.000 0.745 74 L CB -0.413 41.553 42.059 -0.155 0.000 0.898 74 L HN -0.019 nan 8.230 nan 0.000 0.433 75 V N -0.681 119.093 119.914 -0.234 0.000 2.343 75 V HA -0.265 3.855 4.120 -0.001 0.000 0.247 75 V C 1.871 177.795 176.094 -0.284 0.000 1.051 75 V CA 1.656 63.745 62.300 -0.352 0.000 1.036 75 V CB -0.600 30.889 31.823 -0.557 0.000 0.654 75 V HN 0.260 nan 8.190 nan 0.000 0.451 76 F N 0.248 120.215 119.950 0.029 0.000 2.804 76 F HA 0.230 4.757 4.527 -0.000 0.000 0.303 76 F C 1.395 177.211 175.800 0.026 0.000 1.154 76 F CA -0.318 57.703 58.000 0.036 0.000 1.401 76 F CB -1.121 37.911 39.000 0.053 0.000 1.106 76 F HN 0.163 nan 8.300 nan 0.000 0.568 77 K N -0.750 119.730 120.400 0.134 0.000 3.274 77 K HA -0.273 4.046 4.320 -0.001 0.000 0.300 77 K C 1.189 177.843 176.600 0.090 0.000 1.230 77 K CA 0.740 57.077 56.287 0.084 0.000 0.884 77 K CB -1.335 31.209 32.500 0.073 0.000 1.242 77 K HN 0.386 nan 8.250 nan 0.000 0.467 78 R N -0.037 120.542 120.500 0.131 0.000 2.240 78 R HA 0.175 4.514 4.340 -0.001 0.000 0.203 78 R C 0.851 177.234 176.300 0.139 0.000 1.011 78 R CA 0.955 57.128 56.100 0.122 0.000 1.007 78 R CB 0.377 30.783 30.300 0.177 0.000 0.911 78 R HN 0.257 nan 8.270 nan 0.000 0.468 79 A N 0.146 123.048 122.820 0.137 0.000 2.515 79 A HA 0.356 4.676 4.320 -0.001 0.000 0.296 79 A C -0.697 176.907 177.584 0.033 0.000 1.094 79 A CA -0.853 51.262 52.037 0.130 0.000 0.718 79 A CB 1.665 20.762 19.000 0.161 0.000 1.307 79 A HN -0.086 nan 8.150 nan 0.000 0.408 80 D N -0.142 120.256 120.400 -0.003 0.000 2.323 80 D HA 0.218 4.857 4.640 -0.001 0.000 0.218 80 D C 0.014 176.249 176.300 -0.108 0.000 0.973 80 D CA 1.317 55.282 54.000 -0.059 0.000 0.890 80 D CB 0.506 41.247 40.800 -0.098 0.000 1.011 80 D HN 0.481 nan 8.370 nan 0.000 0.499 81 I N 0.341 120.844 120.570 -0.111 0.000 2.619 81 I HA 0.403 4.573 4.170 -0.001 0.000 0.292 81 I C -0.189 175.863 176.117 -0.109 0.000 1.100 81 I CA -0.886 60.344 61.300 -0.116 0.000 1.043 81 I CB 2.667 40.575 38.000 -0.154 0.000 1.239 81 I HN -0.216 nan 8.210 nan 0.000 0.420 82 G N 6.493 115.234 108.800 -0.098 0.000 2.478 82 G HA2 0.786 4.745 3.960 -0.001 0.000 0.317 82 G HA3 0.786 4.745 3.960 -0.001 0.000 0.317 82 G C -1.328 173.546 174.900 -0.043 0.000 1.259 82 G CA -0.443 44.598 45.100 -0.098 0.000 0.933 82 G HN 0.555 nan 8.290 nan 0.000 0.478 83 I N 1.606 122.138 120.570 -0.062 0.000 2.680 83 I HA 0.636 4.805 4.170 -0.001 0.000 0.291 83 I C -0.361 175.752 176.117 -0.007 0.000 1.244 83 I CA -0.355 60.944 61.300 -0.001 0.000 1.042 83 I CB 2.187 40.143 38.000 -0.074 0.000 1.277 83 I HN 0.697 nan 8.210 nan 0.000 0.423 84 S N 4.585 120.339 115.700 0.090 0.000 4.189 84 S HA 0.571 5.040 4.470 -0.001 0.000 0.273 84 S C -1.002 173.612 174.600 0.024 0.000 1.014 84 S CA 0.441 58.689 58.200 0.079 0.000 1.236 84 S CB 0.578 63.826 63.200 0.080 0.000 1.789 84 S HN 0.800 nan 8.310 nan 0.000 0.553 85 A N 1.655 124.406 122.820 -0.115 0.000 3.215 85 A HA 0.604 4.923 4.320 -0.001 0.000 0.269 85 A C -0.592 176.978 177.584 -0.023 0.000 1.517 85 A CA -0.176 51.433 52.037 -0.714 0.000 1.221 85 A CB -0.988 17.360 19.000 -1.086 0.000 1.160 85 A HN 0.553 nan 8.150 nan 0.000 0.620 86 L N 1.448 122.770 121.223 0.166 0.000 2.260 86 L HA 0.393 4.732 4.340 -0.001 0.000 0.289 86 L C 0.167 177.012 176.870 -0.043 0.000 1.057 86 L CA 0.471 55.417 54.840 0.177 0.000 0.811 86 L CB 0.996 43.239 42.059 0.307 0.000 1.184 86 L HN 0.316 nan 8.230 nan 0.000 0.429 87 T N 6.642 120.965 114.554 -0.384 0.000 2.779 87 T HA 0.357 4.706 4.350 -0.001 0.000 0.296 87 T C 0.536 174.815 174.700 -0.701 0.000 0.938 87 T CA -0.058 61.569 62.100 -0.787 0.000 1.119 87 T CB -0.079 68.063 68.868 -1.210 0.000 0.891 87 T HN 0.412 nan 8.240 nan 0.000 0.526 88 I N 4.571 124.602 120.570 -0.898 0.000 2.587 88 I HA 0.175 4.344 4.170 -0.001 0.000 0.284 88 I C 1.139 176.824 176.117 -0.720 0.000 1.134 88 I CA 0.145 60.712 61.300 -1.223 0.000 1.410 88 I CB 0.044 37.481 38.000 -0.937 0.000 1.392 88 I HN 0.667 nan 8.210 nan 0.000 0.545 89 T N 3.016 117.245 114.554 -0.541 0.000 2.903 89 T HA 0.418 4.767 4.350 -0.001 0.000 0.299 89 T C -2.223 172.420 174.700 -0.095 0.000 1.093 89 T CA -1.917 60.035 62.100 -0.247 0.000 1.002 89 T CB 2.250 71.042 68.868 -0.127 0.000 1.127 89 T HN 0.148 nan 8.240 nan 0.000 0.488 90 P HA -0.071 nan 4.420 nan 0.000 0.216 90 P C 0.976 178.310 177.300 0.058 0.000 1.153 90 P CA 1.100 64.201 63.100 0.003 0.000 0.858 90 P CB 0.049 31.748 31.700 -0.002 0.000 0.789 91 D N -0.930 119.536 120.400 0.109 0.000 2.117 91 D HA -0.118 4.521 4.640 -0.001 0.000 0.197 91 D C 2.072 178.501 176.300 0.214 0.000 0.987 91 D CA 1.042 55.176 54.000 0.223 0.000 0.829 91 D CB -0.439 40.559 40.800 0.330 0.000 0.961 91 D HN 0.180 nan 8.370 nan 0.000 0.460 92 R N 0.346 120.924 120.500 0.130 0.000 2.092 92 R HA -0.106 4.234 4.340 -0.001 0.000 0.231 92 R C 2.080 178.343 176.300 -0.062 0.000 1.119 92 R CA 0.919 56.936 56.100 -0.138 0.000 0.970 92 R CB -0.127 30.259 30.300 0.143 0.000 0.864 92 R HN 0.051 nan 8.270 nan 0.000 0.440 93 E N 1.070 121.353 120.200 0.139 0.000 2.267 93 E HA -0.176 4.173 4.350 -0.001 0.000 0.197 93 E C 1.121 177.696 176.600 -0.041 0.000 0.998 93 E CA 1.311 57.778 56.400 0.112 0.000 0.830 93 E CB -0.176 29.608 29.700 0.139 0.000 0.751 93 E HN 0.239 nan 8.360 nan 0.000 0.491 94 N N -1.216 117.450 118.700 -0.057 0.000 2.289 94 N HA -0.118 4.621 4.740 -0.001 0.000 0.184 94 N C 1.373 176.760 175.510 -0.204 0.000 1.016 94 N CA 1.631 54.623 53.050 -0.097 0.000 0.872 94 N CB 0.313 38.799 38.487 -0.002 0.000 0.973 94 N HN 0.281 nan 8.380 nan 0.000 0.433 95 V N -3.785 115.943 119.914 -0.311 0.000 3.612 95 V HA 0.332 4.452 4.120 -0.001 0.000 0.268 95 V C 0.484 176.352 176.094 -0.377 0.000 1.365 95 V CA -0.182 61.886 62.300 -0.387 0.000 1.044 95 V CB -0.289 31.191 31.823 -0.570 0.000 0.820 95 V HN -0.014 nan 8.190 nan 0.000 0.444 96 V N -2.402 117.278 119.914 -0.389 0.000 3.141 96 V HA 0.776 4.895 4.120 -0.001 0.000 0.312 96 V C -1.616 174.308 176.094 -0.284 0.000 1.157 96 V CA -0.630 61.458 62.300 -0.352 0.000 1.041 96 V CB 2.086 33.596 31.823 -0.522 0.000 1.071 96 V HN 0.129 nan 8.190 nan 0.000 0.441 97 D N 1.408 121.667 120.400 -0.236 0.000 2.256 97 D HA 0.607 5.247 4.640 -0.001 0.000 0.240 97 D C -0.878 175.271 176.300 -0.252 0.000 1.062 97 D CA 0.228 54.147 54.000 -0.134 0.000 0.832 97 D CB 1.355 42.140 40.800 -0.024 0.000 1.135 97 D HN 0.463 nan 8.370 nan 0.000 0.484 98 F N 0.807 120.755 119.950 -0.004 0.000 2.379 98 F HA 0.234 4.760 4.527 -0.001 0.000 0.332 98 F C 1.663 177.495 175.800 0.053 0.000 1.096 98 F CA -0.742 57.270 58.000 0.020 0.000 1.105 98 F CB 0.892 39.890 39.000 -0.004 0.000 1.189 98 F HN 0.116 nan 8.300 nan 0.000 0.515 99 T N -1.329 113.414 114.554 0.315 0.000 2.748 99 T HA 0.087 4.436 4.350 -0.001 0.000 0.304 99 T C 0.522 175.359 174.700 0.228 0.000 1.041 99 T CA -0.785 61.474 62.100 0.264 0.000 1.033 99 T CB 0.692 69.746 68.868 0.309 0.000 0.995 99 T HN 0.673 nan 8.240 nan 0.000 0.536 100 T N 0.771 115.429 114.554 0.173 0.000 2.908 100 T HA 0.113 4.462 4.350 -0.001 0.000 0.325 100 T C 0.795 175.587 174.700 0.154 0.000 1.092 100 T CA -0.526 61.651 62.100 0.130 0.000 1.125 100 T CB -0.146 68.788 68.868 0.111 0.000 1.016 100 T HN 0.838 nan 8.240 nan 0.000 0.550 101 R N 3.015 123.565 120.500 0.083 0.000 2.643 101 R HA 0.161 4.500 4.340 -0.001 0.000 0.270 101 R C 0.429 176.832 176.300 0.172 0.000 1.061 101 R CA -0.175 55.961 56.100 0.060 0.000 1.107 101 R CB 0.070 30.345 30.300 -0.041 0.000 0.999 101 R HN 0.880 nan 8.270 nan 0.000 0.460 102 Y N 0.828 121.228 120.300 0.166 0.000 2.467 102 Y HA 0.422 4.972 4.550 -0.001 0.000 0.250 102 Y C 0.249 176.340 175.900 0.318 0.000 1.155 102 Y CA -0.887 57.331 58.100 0.196 0.000 1.249 102 Y CB 0.543 39.077 38.460 0.125 0.000 1.146 102 Y HN 0.508 nan 8.280 nan 0.000 0.524 103 M N 0.626 120.297 119.600 0.119 0.000 2.605 103 M HA 0.267 4.746 4.480 -0.001 0.000 0.281 103 M C -2.121 174.244 176.300 0.108 0.000 1.166 103 M CA -0.624 54.786 55.300 0.183 0.000 0.875 103 M CB 1.856 34.658 32.600 0.337 0.000 1.732 103 M HN -0.076 nan 8.290 nan 0.000 0.504 104 D N 2.044 122.468 120.400 0.041 0.000 2.339 104 D HA 0.297 4.936 4.640 -0.001 0.000 0.245 104 D C -1.577 174.693 176.300 -0.051 0.000 1.115 104 D CA 0.513 54.488 54.000 -0.040 0.000 0.917 104 D CB 0.953 41.712 40.800 -0.069 0.000 1.192 104 D HN 0.486 nan 8.370 nan 0.000 0.428 105 Y N 0.200 120.271 120.300 -0.382 0.000 2.485 105 Y HA 0.448 4.997 4.550 -0.001 0.000 0.345 105 Y C -0.647 175.037 175.900 -0.359 0.000 0.998 105 Y CA -0.513 57.256 58.100 -0.551 0.000 1.059 105 Y CB 1.381 39.246 38.460 -0.991 0.000 1.234 105 Y HN 0.400 nan 8.280 nan 0.000 0.461 106 S N 3.161 118.252 115.700 -1.015 0.000 2.638 106 S HA 0.762 5.231 4.470 -0.001 0.000 0.274 106 S C -1.961 172.030 174.600 -1.014 0.000 1.157 106 S CA -0.949 56.758 58.200 -0.822 0.000 0.826 106 S CB 1.296 64.260 63.200 -0.393 0.000 1.139 106 S HN 0.568 nan 8.310 nan 0.000 0.474 107 V N 1.257 120.807 119.914 -0.607 0.000 2.481 107 V HA 0.788 4.907 4.120 -0.001 0.000 0.286 107 V C 0.931 176.868 176.094 -0.262 0.000 1.042 107 V CA 0.317 62.363 62.300 -0.423 0.000 0.928 107 V CB 1.035 32.730 31.823 -0.214 0.000 0.986 107 V HN 1.220 nan 8.190 nan 0.000 0.462 108 G N 2.857 111.526 108.800 -0.219 0.000 3.013 108 G HA2 0.745 4.705 3.960 -0.001 0.000 0.278 108 G HA3 0.745 4.705 3.960 -0.001 0.000 0.278 108 G C -1.491 173.333 174.900 -0.127 0.000 1.353 108 G CA -0.661 44.354 45.100 -0.142 0.000 1.043 108 G HN 0.578 nan 8.290 nan 0.000 0.523 109 V N 0.026 119.876 119.914 -0.106 0.000 2.686 109 V HA 0.492 4.611 4.120 -0.001 0.000 0.306 109 V C -1.017 175.011 176.094 -0.110 0.000 1.065 109 V CA -0.660 61.568 62.300 -0.120 0.000 0.894 109 V CB 1.703 33.443 31.823 -0.138 0.000 1.004 109 V HN 0.679 nan 8.190 nan 0.000 0.424 110 L N 5.615 126.784 121.223 -0.090 0.000 2.296 110 L HA 0.762 5.101 4.340 -0.001 0.000 0.286 110 L C -0.932 175.868 176.870 -0.117 0.000 1.023 110 L CA 0.239 55.017 54.840 -0.103 0.000 0.812 110 L CB 1.103 43.125 42.059 -0.062 0.000 1.223 110 L HN 0.595 nan 8.230 nan 0.000 0.421 111 L N 4.153 125.227 121.223 -0.249 0.000 2.371 111 L HA 0.603 4.942 4.340 -0.001 0.000 0.262 111 L C -0.325 176.444 176.870 -0.169 0.000 1.006 111 L CA -0.782 53.875 54.840 -0.305 0.000 0.818 111 L CB 2.077 43.698 42.059 -0.730 0.000 1.354 111 L HN 0.526 nan 8.230 nan 0.000 0.415 112 R N 1.599 122.100 120.500 0.002 0.000 2.390 112 R HA 0.334 4.673 4.340 -0.001 0.000 0.291 112 R C -0.321 176.061 176.300 0.135 0.000 1.070 112 R CA -0.523 55.624 56.100 0.078 0.000 1.014 112 R CB 0.673 31.018 30.300 0.076 0.000 1.007 112 R HN 0.500 nan 8.270 nan 0.000 0.466 113 R N 2.198 122.798 120.500 0.166 0.000 2.640 113 R HA 0.034 4.373 4.340 -0.001 0.000 0.270 113 R C 0.789 177.194 176.300 0.175 0.000 1.024 113 R CA 1.323 57.587 56.100 0.273 0.000 1.085 113 R CB 0.611 30.999 30.300 0.147 0.000 0.963 113 R HN 1.069 nan 8.270 nan 0.000 0.426 114 G N 1.156 110.059 108.800 0.173 0.000 2.254 114 G HA2 -0.310 3.649 3.960 -0.001 0.000 0.225 114 G HA3 -0.310 3.649 3.960 -0.001 0.000 0.225 114 G C 0.380 175.353 174.900 0.121 0.000 1.003 114 G CA 0.181 45.342 45.100 0.101 0.000 0.622 114 G HN 0.744 nan 8.290 nan 0.000 0.507 115 T N -1.211 113.465 114.554 0.203 0.000 2.813 115 T HA 0.542 4.891 4.350 -0.001 0.000 0.297 115 T C 0.689 175.503 174.700 0.191 0.000 1.036 115 T CA 0.842 63.055 62.100 0.189 0.000 1.044 115 T CB 1.823 70.805 68.868 0.189 0.000 0.993 115 T HN 1.051 nan 8.240 nan 0.000 0.535 116 S N 1.002 116.782 115.700 0.133 0.000 2.256 116 S HA 0.385 4.854 4.470 -0.001 0.000 0.210 116 S C -0.566 174.089 174.600 0.091 0.000 1.329 116 S CA -0.876 57.375 58.200 0.085 0.000 1.267 116 S CB -0.768 62.455 63.200 0.038 0.000 1.086 116 S HN 0.570 nan 8.310 nan 0.000 0.468 117 I N 2.978 123.648 120.570 0.167 0.000 2.330 117 I HA 0.344 4.514 4.170 -0.001 0.000 0.289 117 I C 0.768 176.969 176.117 0.140 0.000 1.001 117 I CA -0.076 61.290 61.300 0.110 0.000 1.193 117 I CB 1.621 39.659 38.000 0.062 0.000 1.345 117 I HN 0.530 nan 8.210 nan 0.000 0.461 118 Q N 3.545 123.378 119.800 0.056 0.000 2.319 118 Q HA 0.142 4.481 4.340 -0.001 0.000 0.209 118 Q C 0.082 176.095 176.000 0.023 0.000 0.884 118 Q CA 0.033 55.862 55.803 0.043 0.000 0.938 118 Q CB 0.852 29.591 28.738 0.001 0.000 1.098 118 Q HN 0.779 nan 8.270 nan 0.000 0.517 119 S N -1.411 114.285 115.700 -0.005 0.000 2.552 119 S HA 0.207 4.676 4.470 -0.001 0.000 0.272 119 S C 0.062 174.608 174.600 -0.090 0.000 1.150 119 S CA -0.767 57.408 58.200 -0.042 0.000 0.849 119 S CB 1.049 64.220 63.200 -0.048 0.000 1.113 119 S HN 0.027 nan 8.310 nan 0.000 0.458 120 L N 1.509 122.662 121.223 -0.117 0.000 2.081 120 L HA -0.091 4.248 4.340 -0.001 0.000 0.212 120 L C 2.478 179.226 176.870 -0.203 0.000 1.080 120 L CA 2.199 56.932 54.840 -0.179 0.000 0.754 120 L CB -1.219 40.734 42.059 -0.176 0.000 0.893 120 L HN 0.896 nan 8.230 nan 0.000 0.433 121 Q N -0.552 119.153 119.800 -0.159 0.000 2.084 121 Q HA -0.191 4.148 4.340 -0.001 0.000 0.202 121 Q C 2.001 177.931 176.000 -0.117 0.000 0.978 121 Q CA 1.978 57.697 55.803 -0.140 0.000 0.844 121 Q CB -0.354 28.323 28.738 -0.101 0.000 0.898 121 Q HN 0.534 nan 8.270 nan 0.000 0.426 122 D N -0.209 120.133 120.400 -0.096 0.000 2.117 122 D HA -0.134 4.505 4.640 -0.001 0.000 0.198 122 D C 1.852 178.092 176.300 -0.100 0.000 0.982 122 D CA 0.649 54.606 54.000 -0.073 0.000 0.828 122 D CB -0.195 40.578 40.800 -0.044 0.000 0.967 122 D HN 0.139 nan 8.370 nan 0.000 0.464 123 L N 1.439 122.560 121.223 -0.169 0.000 2.043 123 L HA -0.206 4.134 4.340 -0.001 0.000 0.212 123 L C 2.297 178.969 176.870 -0.330 0.000 1.075 123 L CA 2.054 56.720 54.840 -0.290 0.000 0.752 123 L CB -0.766 41.026 42.059 -0.446 0.000 0.891 123 L HN 0.026 nan 8.230 nan 0.000 0.432 124 S N -1.745 113.792 115.700 -0.271 0.000 2.453 124 S HA -0.134 4.335 4.470 -0.001 0.000 0.231 124 S C 1.844 176.446 174.600 0.002 0.000 1.005 124 S CA 0.757 58.887 58.200 -0.117 0.000 0.949 124 S CB -0.514 62.617 63.200 -0.114 0.000 0.774 124 S HN 0.556 nan 8.310 nan 0.000 0.510 125 K N 0.844 121.228 120.400 -0.027 0.000 2.459 125 K HA 0.091 4.411 4.320 -0.001 0.000 0.193 125 K C 0.454 177.069 176.600 0.026 0.000 1.030 125 K CA 0.273 56.560 56.287 0.001 0.000 1.026 125 K CB 0.098 32.588 32.500 -0.016 0.000 0.809 125 K HN 0.713 nan 8.250 nan 0.000 0.504 126 Q N -1.304 118.524 119.800 0.046 0.000 2.458 126 Q HA 0.280 4.619 4.340 -0.001 0.000 0.282 126 Q C 0.271 176.348 176.000 0.128 0.000 1.106 126 Q CA -0.822 55.022 55.803 0.068 0.000 0.814 126 Q CB 1.410 30.178 28.738 0.050 0.000 1.425 126 Q HN -0.027 nan 8.270 nan 0.000 0.437 127 T N -4.190 110.422 114.554 0.097 0.000 3.004 127 T HA 0.083 4.432 4.350 -0.001 0.000 0.266 127 T C 0.488 175.236 174.700 0.079 0.000 0.986 127 T CA 0.356 62.511 62.100 0.092 0.000 0.902 127 T CB -0.135 68.759 68.868 0.043 0.000 1.118 127 T HN 0.640 nan 8.240 nan 0.000 0.522 128 D N 2.955 123.401 120.400 0.077 0.000 2.077 128 D HA -0.076 4.564 4.640 -0.001 0.000 0.193 128 D C 0.844 177.196 176.300 0.087 0.000 0.989 128 D CA 0.551 54.592 54.000 0.068 0.000 0.831 128 D CB -0.693 40.141 40.800 0.057 0.000 0.979 128 D HN 0.426 nan 8.370 nan 0.000 0.449 129 I N 3.269 123.900 120.570 0.102 0.000 2.483 129 I HA 0.089 4.258 4.170 -0.001 0.000 0.291 129 I C -2.133 174.089 176.117 0.173 0.000 1.112 129 I CA -1.593 59.781 61.300 0.124 0.000 1.350 129 I CB 0.513 38.572 38.000 0.100 0.000 1.419 129 I HN -0.094 nan 8.210 nan 0.000 0.523 130 P HA 0.206 nan 4.420 nan 0.000 0.274 130 P C -1.330 176.054 177.300 0.139 0.000 1.237 130 P CA 0.005 63.184 63.100 0.132 0.000 0.793 130 P CB 0.499 32.290 31.700 0.152 0.000 0.977 131 Y N -1.853 118.429 120.300 -0.029 0.000 2.670 131 Y HA 0.876 5.425 4.550 -0.001 0.000 0.334 131 Y C -0.218 175.670 175.900 -0.019 0.000 1.185 131 Y CA -1.011 56.937 58.100 -0.253 0.000 1.053 131 Y CB 0.865 39.200 38.460 -0.208 0.000 1.298 131 Y HN 0.781 nan 8.280 nan 0.000 0.459 132 G N -0.330 108.579 108.800 0.182 0.000 2.325 132 G HA2 0.455 4.415 3.960 -0.001 0.000 0.295 132 G HA3 0.455 4.415 3.960 -0.001 0.000 0.295 132 G C -1.655 173.524 174.900 0.466 0.000 1.274 132 G CA -0.072 45.225 45.100 0.327 0.000 0.857 132 G HN 0.912 nan 8.290 nan 0.000 0.499 133 T N -2.042 112.807 114.554 0.491 0.000 2.626 133 T HA 0.612 4.961 4.350 -0.001 0.000 0.279 133 T C -0.937 174.046 174.700 0.473 0.000 0.983 133 T CA -0.148 62.271 62.100 0.532 0.000 1.059 133 T CB 1.400 70.555 68.868 0.478 0.000 1.396 133 T HN 0.848 nan 8.240 nan 0.000 0.519 134 V N 3.025 123.156 119.914 0.363 0.000 2.498 134 V HA 0.393 4.513 4.120 -0.001 0.000 0.279 134 V C 0.461 176.704 176.094 0.249 0.000 1.048 134 V CA -0.573 61.831 62.300 0.173 0.000 0.967 134 V CB 0.754 32.495 31.823 -0.137 0.000 0.988 134 V HN 0.644 nan 8.190 nan 0.000 0.473 135 L N 4.457 125.750 121.223 0.116 0.000 2.506 135 L HA 0.125 4.464 4.340 -0.001 0.000 0.281 135 L C 0.798 177.673 176.870 0.007 0.000 1.228 135 L CA 0.140 54.943 54.840 -0.061 0.000 0.850 135 L CB -0.108 41.891 42.059 -0.100 0.000 1.110 135 L HN 0.726 nan 8.230 nan 0.000 0.496 136 D N 0.844 121.167 120.400 -0.127 0.000 2.689 136 D HA -0.151 4.488 4.640 -0.001 0.000 0.237 136 D C -0.082 176.358 176.300 0.233 0.000 1.148 136 D CA 1.169 55.188 54.000 0.031 0.000 0.656 136 D CB -0.832 39.995 40.800 0.046 0.000 1.050 136 D HN 0.680 nan 8.370 nan 0.000 0.426 137 S N -2.417 113.462 115.700 0.299 0.000 2.671 137 S HA 0.795 5.264 4.470 -0.001 0.000 0.299 137 S C 1.232 176.007 174.600 0.291 0.000 1.116 137 S CA -0.254 58.167 58.200 0.369 0.000 0.912 137 S CB 2.373 65.905 63.200 0.553 0.000 1.130 137 S HN 0.097 nan 8.310 nan 0.000 0.501 138 A N 0.850 123.751 122.820 0.135 0.000 1.972 138 A HA 0.062 4.382 4.320 -0.001 0.000 0.219 138 A C 1.948 179.608 177.584 0.126 0.000 1.169 138 A CA 1.711 53.781 52.037 0.054 0.000 0.635 138 A CB -1.231 17.654 19.000 -0.191 0.000 0.810 138 A HN 0.856 nan 8.150 nan 0.000 0.446 139 V N -1.552 118.473 119.914 0.184 0.000 2.358 139 V HA -0.279 3.840 4.120 -0.001 0.000 0.246 139 V C 2.296 178.584 176.094 0.323 0.000 1.047 139 V CA 2.031 64.484 62.300 0.255 0.000 1.035 139 V CB -1.083 30.924 31.823 0.307 0.000 0.658 139 V HN 0.714 nan 8.190 nan 0.000 0.452 140 Y N 0.867 121.326 120.300 0.265 0.000 2.097 140 Y HA -0.270 4.280 4.550 -0.001 0.000 0.282 140 Y C 2.811 178.825 175.900 0.191 0.000 1.152 140 Y CA 1.994 60.258 58.100 0.273 0.000 1.136 140 Y CB -0.152 38.471 38.460 0.272 0.000 0.975 140 Y HN 0.172 nan 8.280 nan 0.000 0.498 141 Q N -0.791 119.213 119.800 0.340 0.000 2.124 141 Q HA -0.254 4.085 4.340 -0.001 0.000 0.202 141 Q C 2.157 178.170 176.000 0.021 0.000 0.977 141 Q CA 2.053 57.947 55.803 0.151 0.000 0.850 141 Q CB -0.743 28.096 28.738 0.169 0.000 0.901 141 Q HN 0.655 nan 8.270 nan 0.000 0.429 142 H N 0.230 119.286 119.070 -0.022 0.000 2.326 142 H HA -0.034 4.522 4.556 -0.001 0.000 0.301 142 H C 2.000 177.263 175.328 -0.109 0.000 1.081 142 H CA 1.522 57.529 56.048 -0.070 0.000 1.334 142 H CB -0.024 29.725 29.762 -0.021 0.000 1.385 142 H HN -0.039 nan 8.280 nan 0.000 0.504 143 V N 0.822 120.730 119.914 -0.009 0.000 2.343 143 V HA -0.262 3.857 4.120 -0.001 0.000 0.247 143 V C 2.643 178.591 176.094 -0.243 0.000 1.051 143 V CA 2.191 64.493 62.300 0.003 0.000 1.036 143 V CB -0.573 31.358 31.823 0.180 0.000 0.654 143 V HN 0.406 nan 8.190 nan 0.000 0.451 144 R N -0.011 120.170 120.500 -0.530 0.000 2.083 144 R HA -0.211 4.129 4.340 -0.001 0.000 0.237 144 R C 2.385 178.187 176.300 -0.829 0.000 1.137 144 R CA 2.403 57.754 56.100 -1.249 0.000 0.951 144 R CB -0.391 29.128 30.300 -1.301 0.000 0.851 144 R HN 0.511 nan 8.270 nan 0.000 0.434 145 M N 0.463 119.758 119.600 -0.508 0.000 2.086 145 M HA -0.173 4.306 4.480 -0.001 0.000 0.261 145 M C 1.644 177.714 176.300 -0.384 0.000 1.067 145 M CA 1.873 56.945 55.300 -0.380 0.000 1.116 145 M CB -0.014 32.430 32.600 -0.261 0.000 1.348 145 M HN 0.108 nan 8.290 nan 0.000 0.407 146 K N -0.275 119.842 120.400 -0.472 0.000 2.062 146 K HA -0.020 4.299 4.320 -0.001 0.000 0.205 146 K C 2.002 178.440 176.600 -0.270 0.000 1.051 146 K CA 1.257 57.253 56.287 -0.485 0.000 0.941 146 K CB -0.483 31.457 32.500 -0.934 0.000 0.719 146 K HN 0.559 nan 8.250 nan 0.000 0.440 147 G N 1.294 109.974 108.800 -0.201 0.000 2.432 147 G HA2 -0.186 3.773 3.960 -0.001 0.000 0.219 147 G HA3 -0.186 3.773 3.960 -0.001 0.000 0.219 147 G C 1.348 176.182 174.900 -0.111 0.000 1.135 147 G CA 0.474 45.551 45.100 -0.038 0.000 0.767 147 G HN 0.109 nan 8.290 nan 0.000 0.550 148 L N 0.228 121.280 121.223 -0.286 0.000 2.558 148 L HA 0.181 4.520 4.340 -0.001 0.000 0.225 148 L C 0.722 177.492 176.870 -0.165 0.000 1.128 148 L CA -0.349 54.360 54.840 -0.218 0.000 0.868 148 L CB -0.095 41.779 42.059 -0.309 0.000 1.006 148 L HN 0.059 nan 8.230 nan 0.000 0.454 149 N N 1.153 119.753 118.700 -0.168 0.000 2.401 149 N HA 0.102 4.842 4.740 -0.001 0.000 0.255 149 N C -1.759 173.645 175.510 -0.177 0.000 1.110 149 N CA -1.836 51.133 53.050 -0.135 0.000 0.949 149 N CB 1.331 39.755 38.487 -0.106 0.000 1.110 149 N HN -0.157 nan 8.380 nan 0.000 0.490 150 P HA -0.041 nan 4.420 nan 0.000 0.221 150 P C 0.107 177.076 177.300 -0.552 0.000 1.145 150 P CA 1.127 63.913 63.100 -0.524 0.000 0.795 150 P CB 0.035 31.224 31.700 -0.851 0.000 0.775 151 F N -1.404 118.528 119.950 -0.030 0.000 2.664 151 F HA 0.204 4.730 4.527 -0.001 0.000 0.303 151 F C 1.042 176.822 175.800 -0.032 0.000 1.092 151 F CA -0.818 57.166 58.000 -0.027 0.000 1.305 151 F CB -0.722 38.260 39.000 -0.031 0.000 1.054 151 F HN -0.186 nan 8.300 nan 0.000 0.565 152 E N 2.240 122.474 120.200 0.057 0.000 2.415 152 E HA -0.053 4.296 4.350 -0.001 0.000 0.263 152 E C 1.598 178.235 176.600 0.061 0.000 0.995 152 E CA 0.095 56.507 56.400 0.020 0.000 0.915 152 E CB 0.562 30.239 29.700 -0.039 0.000 0.951 152 E HN 0.462 nan 8.360 nan 0.000 0.449 153 R N 3.225 123.766 120.500 0.068 0.000 2.127 153 R HA 0.030 4.369 4.340 -0.001 0.000 0.217 153 R C -0.064 176.288 176.300 0.087 0.000 1.074 153 R CA 0.481 56.625 56.100 0.073 0.000 0.991 153 R CB 0.134 30.469 30.300 0.058 0.000 0.895 153 R HN 0.390 nan 8.270 nan 0.000 0.450 154 D N 1.345 121.830 120.400 0.143 0.000 2.339 154 D HA 0.031 4.670 4.640 -0.001 0.000 0.241 154 D C 0.033 176.419 176.300 0.143 0.000 1.183 154 D CA -0.015 54.071 54.000 0.144 0.000 0.859 154 D CB 1.846 42.765 40.800 0.198 0.000 1.067 154 D HN 0.109 nan 8.370 nan 0.000 0.484 155 S N 3.437 119.173 115.700 0.059 0.000 2.547 155 S HA -0.158 4.311 4.470 -0.001 0.000 0.235 155 S C 2.033 176.641 174.600 0.015 0.000 0.980 155 S CA 0.914 59.141 58.200 0.045 0.000 0.941 155 S CB -0.372 62.842 63.200 0.022 0.000 0.763 155 S HN 0.699 nan 8.310 nan 0.000 0.532 156 M N -0.948 118.607 119.600 -0.075 0.000 2.202 156 M HA -0.116 4.363 4.480 -0.001 0.000 0.262 156 M C 1.464 177.670 176.300 -0.156 0.000 1.063 156 M CA 1.731 56.922 55.300 -0.183 0.000 1.097 156 M CB -0.904 31.493 32.600 -0.339 0.000 1.382 156 M HN 0.277 nan 8.290 nan 0.000 0.413 157 Y N 0.707 121.015 120.300 0.013 0.000 2.242 157 Y HA -0.091 4.458 4.550 -0.001 0.000 0.291 157 Y C 3.197 179.138 175.900 0.067 0.000 1.137 157 Y CA 1.734 59.844 58.100 0.017 0.000 1.181 157 Y CB -0.862 37.567 38.460 -0.051 0.000 0.989 157 Y HN 0.435 nan 8.280 nan 0.000 0.527 158 S N -0.186 115.628 115.700 0.190 0.000 2.368 158 S HA -0.234 4.235 4.470 -0.001 0.000 0.225 158 S C 1.904 176.604 174.600 0.168 0.000 1.030 158 S CA 1.551 59.853 58.200 0.170 0.000 0.999 158 S CB -0.221 63.040 63.200 0.102 0.000 0.844 158 S HN 0.559 nan 8.310 nan 0.000 0.459 159 Q N 0.141 120.011 119.800 0.117 0.000 2.084 159 Q HA -0.091 4.248 4.340 -0.001 0.000 0.202 159 Q C 2.331 178.435 176.000 0.172 0.000 0.978 159 Q CA 1.601 57.470 55.803 0.110 0.000 0.844 159 Q CB -0.314 28.469 28.738 0.076 0.000 0.898 159 Q HN 0.568 nan 8.270 nan 0.000 0.426 160 M N -0.342 119.385 119.600 0.211 0.000 2.117 160 M HA -0.172 4.307 4.480 -0.001 0.000 0.262 160 M C 2.022 178.480 176.300 0.263 0.000 1.065 160 M CA 1.397 56.891 55.300 0.323 0.000 1.114 160 M CB -0.396 32.363 32.600 0.265 0.000 1.361 160 M HN 0.438 nan 8.290 nan 0.000 0.408 161 W N 1.532 122.857 121.300 0.041 0.000 2.388 161 W HA -0.187 4.473 4.660 -0.002 0.000 0.294 161 W C 2.010 178.508 176.519 -0.035 0.000 1.212 161 W CA 1.200 58.531 57.345 -0.025 0.000 1.271 161 W CB -0.152 29.287 29.460 -0.036 0.000 1.126 161 W HN 0.155 nan 8.180 nan 0.000 0.535 162 R N -0.191 120.245 120.500 -0.107 0.000 2.083 162 R HA -0.249 4.090 4.340 -0.001 0.000 0.237 162 R C 2.257 178.394 176.300 -0.272 0.000 1.137 162 R CA 2.258 58.224 56.100 -0.222 0.000 0.951 162 R CB -0.796 29.462 30.300 -0.069 0.000 0.851 162 R HN 0.139 nan 8.270 nan 0.000 0.434 163 M N 0.393 119.859 119.600 -0.223 0.000 2.099 163 M HA -0.084 4.395 4.480 -0.001 0.000 0.262 163 M C 1.812 177.907 176.300 -0.343 0.000 1.067 163 M CA 1.752 56.842 55.300 -0.351 0.000 1.124 163 M CB -0.002 32.182 32.600 -0.694 0.000 1.353 163 M HN 0.090 nan 8.290 nan 0.000 0.410 164 I N -0.260 120.138 120.570 -0.285 0.000 2.333 164 I HA -0.159 4.010 4.170 -0.001 0.000 0.246 164 I C 0.699 176.643 176.117 -0.289 0.000 1.106 164 I CA 0.042 61.240 61.300 -0.169 0.000 1.411 164 I CB -0.678 37.339 38.000 0.028 0.000 1.082 164 I HN 0.308 nan 8.210 nan 0.000 0.420 165 N N 3.318 121.531 118.700 -0.811 0.000 2.142 165 N HA -0.167 4.573 4.740 -0.001 0.000 0.282 165 N C 0.262 175.577 175.510 -0.325 0.000 1.342 165 N CA 0.564 52.980 53.050 -1.056 0.000 0.831 165 N CB 0.299 37.950 38.487 -1.393 0.000 1.083 165 N HN 0.207 nan 8.380 nan 0.000 0.492 173 N N 0.972 119.764 118.700 0.152 0.000 2.502 173 N HA 0.584 5.323 4.740 -0.001 0.000 0.280 173 N C -0.482 175.071 175.510 0.071 0.000 1.223 173 N CA -0.281 52.886 53.050 0.194 0.000 0.966 173 N CB 1.815 40.431 38.487 0.215 0.000 1.203 173 N HN -0.072 nan 8.380 nan 0.000 0.565 174 V N -2.287 117.664 119.914 0.061 0.000 3.102 174 V HA 0.437 4.557 4.120 -0.001 0.000 0.312 174 V C 0.931 177.013 176.094 -0.020 0.000 1.135 174 V CA -0.845 61.427 62.300 -0.047 0.000 1.022 174 V CB 1.576 33.296 31.823 -0.172 0.000 1.056 174 V HN 0.522 nan 8.190 nan 0.000 0.436 175 L N -0.196 121.006 121.223 -0.035 0.000 2.270 175 L HA 0.378 4.717 4.340 -0.001 0.000 0.210 175 L C 0.796 177.676 176.870 0.018 0.000 1.104 175 L CA 1.063 55.903 54.840 -0.000 0.000 0.804 175 L CB -0.047 42.012 42.059 -0.001 0.000 0.937 175 L HN 0.818 nan 8.230 nan 0.000 0.450 176 E N -1.735 118.444 120.200 -0.035 0.000 2.352 176 E HA 0.108 4.457 4.350 -0.001 0.000 0.280 176 E C 0.288 176.796 176.600 -0.153 0.000 0.930 176 E CA 0.169 56.553 56.400 -0.027 0.000 0.765 176 E CB 1.856 31.572 29.700 0.027 0.000 1.219 176 E HN -0.075 nan 8.360 nan 0.000 0.434 177 S N 1.454 117.049 115.700 -0.176 0.000 2.383 177 S HA -0.293 4.176 4.470 -0.001 0.000 0.229 177 S C 1.793 176.227 174.600 -0.277 0.000 1.030 177 S CA 1.313 59.326 58.200 -0.312 0.000 1.002 177 S CB -0.037 63.011 63.200 -0.254 0.000 0.829 177 S HN 0.454 nan 8.310 nan 0.000 0.467 178 Q N 2.065 121.803 119.800 -0.104 0.000 2.112 178 Q HA 0.002 4.341 4.340 -0.001 0.000 0.206 178 Q C 2.262 178.176 176.000 -0.144 0.000 0.987 178 Q CA 2.089 57.851 55.803 -0.069 0.000 0.858 178 Q CB -1.183 27.560 28.738 0.008 0.000 0.905 178 Q HN 0.731 nan 8.270 nan 0.000 0.420 179 A N -0.744 121.963 122.820 -0.188 0.000 1.933 179 A HA -0.045 4.274 4.320 -0.001 0.000 0.218 179 A C 2.253 179.620 177.584 -0.361 0.000 1.175 179 A CA 1.646 53.557 52.037 -0.209 0.000 0.628 179 A CB -1.144 17.749 19.000 -0.178 0.000 0.814 179 A HN 0.519 nan 8.150 nan 0.000 0.444 180 G N -0.169 108.239 108.800 -0.654 0.000 2.408 180 G HA2 -0.116 3.843 3.960 -0.001 0.000 0.217 180 G HA3 -0.116 3.843 3.960 -0.001 0.000 0.217 180 G C 1.502 175.982 174.900 -0.701 0.000 1.150 180 G CA 1.023 45.495 45.100 -1.048 0.000 0.776 180 G HN 0.471 nan 8.290 nan 0.000 0.542 181 I N 0.236 120.479 120.570 -0.545 0.000 2.252 181 I HA -0.155 4.014 4.170 -0.001 0.000 0.245 181 I C 2.956 179.060 176.117 -0.022 0.000 1.102 181 I CA 0.837 62.019 61.300 -0.196 0.000 1.385 181 I CB -0.083 37.857 38.000 -0.101 0.000 1.064 181 I HN 0.114 nan 8.210 nan 0.000 0.414 182 Q N 0.842 120.624 119.800 -0.029 0.000 2.119 182 Q HA -0.187 4.152 4.340 -0.001 0.000 0.201 182 Q C 2.175 178.234 176.000 0.097 0.000 0.972 182 Q CA 1.342 57.200 55.803 0.093 0.000 0.847 182 Q CB -0.228 28.582 28.738 0.120 0.000 0.903 182 Q HN 0.523 nan 8.270 nan 0.000 0.433 183 K N 0.066 120.450 120.400 -0.027 0.000 2.057 183 K HA -0.074 4.245 4.320 -0.001 0.000 0.206 183 K C 2.195 178.884 176.600 0.148 0.000 1.050 183 K CA 1.068 57.319 56.287 -0.060 0.000 0.935 183 K CB -0.006 32.195 32.500 -0.499 0.000 0.715 183 K HN -0.006 nan 8.250 nan 0.000 0.439 184 V N 1.739 121.810 119.914 0.262 0.000 2.343 184 V HA -0.256 3.864 4.120 -0.001 0.000 0.247 184 V C 2.311 178.560 176.094 0.258 0.000 1.051 184 V CA 1.690 64.188 62.300 0.331 0.000 1.036 184 V CB -0.361 31.658 31.823 0.325 0.000 0.654 184 V HN 0.319 nan 8.190 nan 0.000 0.451 185 K N -1.230 119.282 120.400 0.186 0.000 2.097 185 K HA -0.144 4.175 4.320 -0.001 0.000 0.205 185 K C 1.780 178.148 176.600 -0.387 0.000 1.050 185 K CA 1.679 57.840 56.287 -0.209 0.000 0.938 185 K CB -0.014 32.166 32.500 -0.533 0.000 0.718 185 K HN 0.530 nan 8.250 nan 0.000 0.442 186 Y N -1.436 118.916 120.300 0.087 0.000 2.426 186 Y HA 0.325 4.875 4.550 -0.001 0.000 0.249 186 Y C 1.028 176.954 175.900 0.043 0.000 1.103 186 Y CA -0.115 58.010 58.100 0.043 0.000 1.256 186 Y CB 1.085 39.561 38.460 0.025 0.000 1.208 186 Y HN 0.056 nan 8.280 nan 0.000 0.519 187 G N -0.216 108.694 108.800 0.183 0.000 3.211 187 G HA2 0.254 4.213 3.960 -0.001 0.000 0.167 187 G HA3 0.254 4.213 3.960 -0.001 0.000 0.167 187 G C -1.175 173.811 174.900 0.144 0.000 1.212 187 G CA -0.694 44.490 45.100 0.141 0.000 0.928 187 G HN 0.032 nan 8.290 nan 0.000 0.607 188 N N -1.156 117.639 118.700 0.158 0.000 2.682 188 N HA 0.480 5.219 4.740 -0.001 0.000 0.252 188 N C -1.972 173.700 175.510 0.269 0.000 1.081 188 N CA -0.585 52.566 53.050 0.168 0.000 0.844 188 N CB 0.602 39.164 38.487 0.124 0.000 1.167 188 N HN 0.451 nan 8.380 nan 0.000 0.523 189 Y N 1.489 121.844 120.300 0.090 0.000 2.565 189 Y HA 0.656 5.206 4.550 -0.001 0.000 0.330 189 Y C -1.795 174.183 175.900 0.130 0.000 1.150 189 Y CA -0.992 57.174 58.100 0.111 0.000 1.055 189 Y CB 1.565 40.078 38.460 0.088 0.000 1.337 189 Y HN 0.459 nan 8.280 nan 0.000 0.457 190 A N 4.398 126.981 122.820 -0.394 0.000 2.371 190 A HA 0.725 5.045 4.320 -0.001 0.000 0.311 190 A C -2.357 174.949 177.584 -0.463 0.000 1.068 190 A CA -0.501 51.377 52.037 -0.264 0.000 0.744 190 A CB 0.873 19.781 19.000 -0.153 0.000 1.239 190 A HN 0.582 nan 8.150 nan 0.000 0.435 191 F N 3.338 123.110 119.950 -0.298 0.000 2.426 191 F HA 0.578 5.104 4.527 -0.001 0.000 0.348 191 F C -0.707 175.103 175.800 0.017 0.000 1.124 191 F CA -1.301 56.631 58.000 -0.114 0.000 1.008 191 F CB 1.640 40.684 39.000 0.074 0.000 1.139 191 F HN 0.289 nan 8.300 nan 0.000 0.452 192 V N 7.328 127.147 119.914 -0.160 0.000 2.364 192 V HA 0.312 4.432 4.120 -0.001 0.000 0.272 192 V C -0.434 175.511 176.094 -0.248 0.000 1.036 192 V CA -0.459 61.742 62.300 -0.164 0.000 0.880 192 V CB 0.612 32.455 31.823 0.033 0.000 0.991 192 V HN 0.861 nan 8.190 nan 0.000 0.460 193 W N 2.408 123.375 121.300 -0.556 0.000 2.959 193 W HA 0.295 4.954 4.660 -0.001 0.000 0.358 193 W C -1.253 175.110 176.519 -0.260 0.000 1.228 193 W CA -0.952 56.091 57.345 -0.502 0.000 1.183 193 W CB 1.879 30.769 29.460 -0.949 0.000 1.467 193 W HN 0.477 nan 8.180 nan 0.000 0.578 194 D N 2.083 121.977 120.400 -0.843 0.000 2.662 194 D HA 0.167 4.806 4.640 -0.001 0.000 0.233 194 D C 1.226 177.381 176.300 -0.242 0.000 1.129 194 D CA 1.276 54.934 54.000 -0.568 0.000 0.851 194 D CB 1.096 41.626 40.800 -0.451 0.000 1.152 194 D HN 0.453 nan 8.370 nan 0.000 0.507 195 A N 3.563 126.221 122.820 -0.271 0.000 1.917 195 A HA -0.184 4.135 4.320 -0.001 0.000 0.219 195 A C 2.194 179.787 177.584 0.015 0.000 1.182 195 A CA 2.070 54.031 52.037 -0.127 0.000 0.633 195 A CB -0.704 18.181 19.000 -0.192 0.000 0.819 195 A HN 0.641 nan 8.150 nan 0.000 0.448 196 A N -0.756 122.099 122.820 0.058 0.000 1.940 196 A HA -0.012 4.308 4.320 -0.001 0.000 0.219 196 A C 2.254 180.170 177.584 0.553 0.000 1.176 196 A CA 1.900 54.052 52.037 0.192 0.000 0.631 196 A CB -0.866 18.236 19.000 0.171 0.000 0.814 196 A HN 0.409 nan 8.150 nan 0.000 0.446 197 V N 0.155 120.375 119.914 0.510 0.000 2.270 197 V HA -0.225 3.894 4.120 -0.001 0.000 0.245 197 V C 2.552 178.919 176.094 0.455 0.000 1.043 197 V CA 1.885 64.515 62.300 0.549 0.000 1.014 197 V CB -0.779 31.377 31.823 0.555 0.000 0.645 197 V HN 0.580 nan 8.190 nan 0.000 0.447 198 L N -0.118 121.298 121.223 0.323 0.000 2.083 198 L HA -0.201 4.139 4.340 -0.001 0.000 0.209 198 L C 2.572 179.559 176.870 0.195 0.000 1.083 198 L CA 1.881 56.846 54.840 0.210 0.000 0.752 198 L CB -0.677 41.444 42.059 0.103 0.000 0.899 198 L HN 0.448 nan 8.230 nan 0.000 0.433 199 E N -0.040 120.299 120.200 0.232 0.000 2.077 199 E HA -0.281 4.068 4.350 -0.001 0.000 0.193 199 E C 2.210 178.994 176.600 0.307 0.000 0.989 199 E CA 1.429 57.971 56.400 0.236 0.000 0.800 199 E CB -0.143 29.684 29.700 0.212 0.000 0.746 199 E HN 0.480 nan 8.360 nan 0.000 0.452 200 Y N 0.588 121.063 120.300 0.293 0.000 2.200 200 Y HA -0.206 4.343 4.550 -0.001 0.000 0.290 200 Y C 2.098 178.094 175.900 0.159 0.000 1.137 200 Y CA 1.471 59.699 58.100 0.213 0.000 1.163 200 Y CB -0.246 38.308 38.460 0.157 0.000 0.988 200 Y HN -0.119 nan 8.280 nan 0.000 0.518 201 V N 0.480 120.560 119.914 0.278 0.000 2.295 201 V HA -0.348 3.771 4.120 -0.001 0.000 0.246 201 V C 2.672 178.843 176.094 0.130 0.000 1.049 201 V CA 1.914 64.311 62.300 0.162 0.000 1.024 201 V CB -1.541 30.361 31.823 0.133 0.000 0.648 201 V HN 0.580 nan 8.190 nan 0.000 0.447 202 A N 0.754 123.658 122.820 0.141 0.000 1.877 202 A HA -0.207 4.113 4.320 -0.001 0.000 0.216 202 A C 2.111 179.798 177.584 0.171 0.000 1.186 202 A CA 2.207 54.389 52.037 0.241 0.000 0.620 202 A CB -0.643 18.476 19.000 0.199 0.000 0.822 202 A HN 0.728 nan 8.150 nan 0.000 0.443 203 I N -3.058 117.560 120.570 0.080 0.000 2.676 203 I HA -0.014 4.155 4.170 -0.001 0.000 0.259 203 I C 1.055 177.148 176.117 -0.041 0.000 1.194 203 I CA 1.704 63.020 61.300 0.026 0.000 1.473 203 I CB -0.226 37.789 38.000 0.024 0.000 1.096 203 I HN 0.095 nan 8.210 nan 0.000 0.443 204 N N 0.842 119.476 118.700 -0.109 0.000 2.236 204 N HA 0.039 4.778 4.740 -0.001 0.000 0.196 204 N C -0.237 175.258 175.510 -0.025 0.000 1.114 204 N CA 0.107 53.070 53.050 -0.146 0.000 0.859 204 N CB -0.070 38.185 38.487 -0.386 0.000 0.982 204 N HN 0.508 nan 8.380 nan 0.000 0.493 205 D N 1.784 122.223 120.400 0.065 0.000 2.417 205 D HA 0.053 4.692 4.640 -0.001 0.000 0.250 205 D C -1.213 175.101 176.300 0.024 0.000 1.166 205 D CA -1.421 52.640 54.000 0.102 0.000 0.881 205 D CB 1.511 42.420 40.800 0.183 0.000 1.164 205 D HN 0.017 nan 8.370 nan 0.000 0.467 206 P HA -0.091 nan 4.420 nan 0.000 0.222 206 P C -0.017 177.275 177.300 -0.015 0.000 1.147 206 P CA 1.014 64.117 63.100 0.005 0.000 0.790 206 P CB 0.315 32.026 31.700 0.019 0.000 0.780 207 D N -1.813 118.559 120.400 -0.046 0.000 2.369 207 D HA 0.070 4.710 4.640 -0.001 0.000 0.211 207 D C 0.084 176.329 176.300 -0.092 0.000 1.077 207 D CA 0.011 53.968 54.000 -0.071 0.000 0.842 207 D CB -0.199 40.540 40.800 -0.101 0.000 0.947 207 D HN 0.032 nan 8.370 nan 0.000 0.509 208 C N 1.504 120.756 119.300 -0.080 0.000 4.167 208 C HA -0.150 4.309 4.460 -0.001 0.000 0.302 208 C C 2.031 176.935 174.990 -0.143 0.000 1.384 208 C CA 0.152 59.136 59.018 -0.057 0.000 2.041 208 C CB -3.034 24.699 27.740 -0.012 0.000 1.303 208 C HN 0.258 nan 8.230 nan 0.000 0.718 209 S N -1.153 114.313 115.700 -0.390 0.000 2.515 209 S HA 0.138 4.607 4.470 -0.001 0.000 0.231 209 S C 0.334 174.612 174.600 -0.536 0.000 0.987 209 S CA 1.003 58.842 58.200 -0.602 0.000 0.936 209 S CB 0.038 62.625 63.200 -1.022 0.000 0.766 209 S HN 0.673 nan 8.310 nan 0.000 0.528 210 F N 0.126 120.098 119.950 0.036 0.000 2.598 210 F HA 0.639 5.165 4.527 -0.002 0.000 0.327 210 F C -0.261 175.610 175.800 0.119 0.000 1.057 210 F CA -1.905 56.108 58.000 0.021 0.000 0.957 210 F CB 1.072 40.073 39.000 0.002 0.000 1.278 210 F HN 0.074 nan 8.300 nan 0.000 0.484 211 Y N -1.737 118.719 120.300 0.259 0.000 2.638 211 Y HA 0.849 5.398 4.550 -0.001 0.000 0.339 211 Y C -0.777 175.198 175.900 0.125 0.000 1.084 211 Y CA -1.458 56.734 58.100 0.154 0.000 1.068 211 Y CB 1.334 39.847 38.460 0.088 0.000 1.294 211 Y HN 0.643 nan 8.280 nan 0.000 0.480 212 T N 0.171 114.834 114.554 0.183 0.000 2.887 212 T HA 0.756 5.105 4.350 -0.001 0.000 0.288 212 T C -0.702 174.087 174.700 0.147 0.000 1.021 212 T CA -0.396 61.743 62.100 0.065 0.000 1.000 212 T CB 1.334 70.238 68.868 0.059 0.000 1.034 212 T HN 1.463 nan 8.240 nan 0.000 0.467 213 V N -1.436 118.513 119.914 0.059 0.000 3.074 213 V HA 1.076 5.195 4.120 -0.001 0.000 0.314 213 V C 0.154 176.238 176.094 -0.016 0.000 1.117 213 V CA -0.124 62.210 62.300 0.056 0.000 1.014 213 V CB 1.176 33.048 31.823 0.081 0.000 1.057 213 V HN 1.753 nan 8.190 nan 0.000 0.438 219 D N 0.507 120.855 120.400 -0.087 0.000 2.277 219 D HA 0.073 4.712 4.640 -0.001 0.000 0.208 219 D C 1.008 177.242 176.300 -0.109 0.000 0.962 219 D CA 1.012 54.962 54.000 -0.082 0.000 0.865 219 D CB 0.234 40.994 40.800 -0.068 0.000 0.939 219 D HN 0.564 nan 8.370 nan 0.000 0.510 220 R N -0.925 119.503 120.500 -0.120 0.000 2.873 220 R HA 0.700 5.039 4.340 -0.001 0.000 0.264 220 R C 0.162 176.331 176.300 -0.219 0.000 1.026 220 R CA -0.706 55.279 56.100 -0.193 0.000 1.002 220 R CB 2.183 32.326 30.300 -0.260 0.000 1.174 220 R HN -0.025 nan 8.270 nan 0.000 0.488 221 G N 0.056 108.645 108.800 -0.352 0.000 2.658 221 G HA2 0.446 4.405 3.960 -0.001 0.000 0.292 221 G HA3 0.446 4.405 3.960 -0.001 0.000 0.292 221 G C -1.658 172.904 174.900 -0.563 0.000 1.320 221 G CA -0.488 44.395 45.100 -0.362 0.000 0.933 221 G HN 0.314 nan 8.290 nan 0.000 0.476 222 Y N -0.255 119.850 120.300 -0.325 0.000 2.319 222 Y HA 0.543 5.093 4.550 -0.001 0.000 0.328 222 Y C 1.034 176.672 175.900 -0.437 0.000 1.133 222 Y CA 0.472 58.305 58.100 -0.445 0.000 1.265 222 Y CB 1.789 39.938 38.460 -0.519 0.000 1.218 222 Y HN 0.677 nan 8.280 nan 0.000 0.508 223 G N 2.477 111.272 108.800 -0.008 0.000 2.642 223 G HA2 0.659 4.618 3.960 -0.001 0.000 0.293 223 G HA3 0.659 4.618 3.960 -0.001 0.000 0.293 223 G C -1.520 173.706 174.900 0.543 0.000 1.341 223 G CA -0.996 44.272 45.100 0.281 0.000 0.916 223 G HN 0.544 nan 8.290 nan 0.000 0.474 224 I N 1.253 122.134 120.570 0.518 0.000 2.342 224 I HA 0.484 4.653 4.170 -0.001 0.000 0.291 224 I C 0.712 176.966 176.117 0.227 0.000 1.010 224 I CA -0.553 60.948 61.300 0.335 0.000 1.308 224 I CB 1.682 39.823 38.000 0.237 0.000 1.400 224 I HN 0.522 nan 8.210 nan 0.000 0.488 225 A N 7.821 130.642 122.820 0.002 0.000 2.306 225 A HA 0.888 5.207 4.320 -0.001 0.000 0.314 225 A C -0.658 176.799 177.584 -0.212 0.000 1.164 225 A CA -0.373 51.436 52.037 -0.379 0.000 0.822 225 A CB 0.776 19.430 19.000 -0.576 0.000 1.130 225 A HN 0.691 nan 8.150 nan 0.000 0.496 226 L N 0.827 121.904 121.223 -0.244 0.000 2.376 226 L HA 0.374 4.714 4.340 -0.001 0.000 0.258 226 L C 0.072 176.838 176.870 -0.174 0.000 1.013 226 L CA -0.788 53.957 54.840 -0.158 0.000 0.822 226 L CB 1.885 43.874 42.059 -0.116 0.000 1.388 226 L HN 0.801 nan 8.230 nan 0.000 0.413 227 Q N 0.279 120.005 119.800 -0.123 0.000 2.333 227 Q HA -0.041 4.299 4.340 -0.001 0.000 0.299 227 Q C -0.493 175.460 176.000 -0.078 0.000 1.067 227 Q CA 0.182 55.925 55.803 -0.099 0.000 0.943 227 Q CB 0.253 28.951 28.738 -0.067 0.000 1.233 227 Q HN 0.354 nan 8.270 nan 0.000 0.401 228 H N 0.378 119.358 119.070 -0.149 0.000 3.094 228 H HA 0.083 4.638 4.556 -0.001 0.000 0.320 228 H C 1.137 176.408 175.328 -0.095 0.000 1.000 228 H CA 1.766 57.740 56.048 -0.124 0.000 1.413 228 H CB 0.132 29.824 29.762 -0.116 0.000 1.405 228 H HN 0.805 nan 8.280 nan 0.000 0.586 229 G N 3.008 111.436 108.800 -0.619 0.000 2.176 229 G HA2 -0.309 3.650 3.960 -0.001 0.000 0.253 229 G HA3 -0.309 3.650 3.960 -0.001 0.000 0.253 229 G C 0.523 175.263 174.900 -0.266 0.000 0.979 229 G CA 0.396 45.200 45.100 -0.493 0.000 0.641 229 G HN 0.901 nan 8.290 nan 0.000 0.530 230 S N 1.573 117.151 115.700 -0.203 0.000 2.546 230 S HA 0.385 4.855 4.470 -0.001 0.000 0.290 230 S C -0.030 174.444 174.600 -0.211 0.000 1.290 230 S CA 0.054 58.152 58.200 -0.170 0.000 1.069 230 S CB 1.003 64.141 63.200 -0.103 0.000 0.846 230 S HN 0.265 nan 8.310 nan 0.000 0.495 231 P HA 0.047 nan 4.420 nan 0.000 0.245 231 P C 0.202 177.259 177.300 -0.406 0.000 1.212 231 P CA 0.490 63.396 63.100 -0.322 0.000 0.774 231 P CB -0.083 31.409 31.700 -0.347 0.000 0.999 232 Y N 0.085 120.157 120.300 -0.379 0.000 2.475 232 Y HA 0.089 4.638 4.550 -0.001 0.000 0.289 232 Y C 2.814 178.297 175.900 -0.695 0.000 1.121 232 Y CA 0.451 58.125 58.100 -0.709 0.000 1.257 232 Y CB -0.540 37.237 38.460 -1.140 0.000 1.026 232 Y HN -0.120 nan 8.280 nan 0.000 0.555 233 R N 0.610 120.970 120.500 -0.234 0.000 2.070 233 R HA -0.174 4.165 4.340 -0.001 0.000 0.233 233 R C 1.307 177.624 176.300 0.029 0.000 1.137 233 R CA 2.156 58.207 56.100 -0.083 0.000 0.945 233 R CB -0.230 30.044 30.300 -0.043 0.000 0.845 233 R HN 0.231 nan 8.270 nan 0.000 0.430 234 D N -0.114 120.290 120.400 0.006 0.000 2.144 234 D HA -0.113 4.527 4.640 -0.001 0.000 0.199 234 D C 1.972 178.347 176.300 0.125 0.000 0.984 234 D CA 1.061 55.095 54.000 0.057 0.000 0.834 234 D CB -0.103 40.710 40.800 0.021 0.000 0.955 234 D HN 0.110 nan 8.370 nan 0.000 0.465 235 V N 0.990 120.986 119.914 0.137 0.000 2.307 235 V HA -0.207 3.913 4.120 -0.001 0.000 0.245 235 V C 2.250 178.626 176.094 0.470 0.000 1.045 235 V CA 1.108 63.573 62.300 0.275 0.000 1.024 235 V CB -0.539 31.437 31.823 0.255 0.000 0.651 235 V HN 0.033 nan 8.190 nan 0.000 0.449 236 F N 1.168 121.239 119.950 0.202 0.000 2.095 236 F HA -0.154 4.372 4.527 -0.002 0.000 0.298 236 F C 2.766 178.629 175.800 0.105 0.000 1.104 236 F CA 1.523 59.617 58.000 0.157 0.000 1.232 236 F CB -1.464 37.613 39.000 0.129 0.000 0.987 236 F HN 0.100 nan 8.300 nan 0.000 0.475 237 S N -0.612 115.275 115.700 0.313 0.000 2.382 237 S HA -0.254 4.215 4.470 -0.001 0.000 0.228 237 S C 2.014 176.701 174.600 0.144 0.000 1.027 237 S CA 1.257 59.576 58.200 0.199 0.000 0.991 237 S CB -0.447 62.848 63.200 0.159 0.000 0.823 237 S HN 0.478 nan 8.310 nan 0.000 0.469 238 Q N 0.870 120.759 119.800 0.148 0.000 2.061 238 Q HA -0.216 4.123 4.340 -0.001 0.000 0.204 238 Q C 2.272 178.299 176.000 0.046 0.000 0.984 238 Q CA 1.499 57.363 55.803 0.102 0.000 0.846 238 Q CB -0.076 28.736 28.738 0.123 0.000 0.902 238 Q HN 0.200 nan 8.270 nan 0.000 0.421 239 R N 0.495 121.012 120.500 0.029 0.000 2.081 239 R HA -0.053 4.286 4.340 -0.001 0.000 0.235 239 R C 2.043 178.299 176.300 -0.073 0.000 1.131 239 R CA 1.548 57.571 56.100 -0.128 0.000 0.960 239 R CB -0.641 29.526 30.300 -0.221 0.000 0.856 239 R HN 0.444 nan 8.270 nan 0.000 0.436 240 I N 0.237 120.807 120.570 -0.001 0.000 2.118 240 I HA -0.349 3.820 4.170 -0.001 0.000 0.241 240 I C 2.067 178.215 176.117 0.052 0.000 1.070 240 I CA 1.522 62.842 61.300 0.034 0.000 1.327 240 I CB -0.332 37.730 38.000 0.102 0.000 1.034 240 I HN 0.146 nan 8.210 nan 0.000 0.405 241 L N 0.049 121.306 121.223 0.056 0.000 2.042 241 L HA -0.250 4.089 4.340 -0.001 0.000 0.210 241 L C 2.488 179.375 176.870 0.028 0.000 1.076 241 L CA 1.514 56.384 54.840 0.050 0.000 0.749 241 L CB -0.658 41.431 42.059 0.049 0.000 0.893 241 L HN 0.271 nan 8.230 nan 0.000 0.432 242 E N 0.113 120.313 120.200 0.000 0.000 2.077 242 E HA -0.212 4.137 4.350 -0.001 0.000 0.193 242 E C 2.364 178.957 176.600 -0.012 0.000 0.989 242 E CA 1.052 57.440 56.400 -0.020 0.000 0.800 242 E CB -0.102 29.557 29.700 -0.067 0.000 0.746 242 E HN 0.423 nan 8.360 nan 0.000 0.452 243 L N 0.670 121.884 121.223 -0.014 0.000 2.046 243 L HA -0.249 4.090 4.340 -0.001 0.000 0.208 243 L C 2.535 179.435 176.870 0.049 0.000 1.077 243 L CA 1.275 56.120 54.840 0.008 0.000 0.747 243 L CB -0.298 41.762 42.059 0.001 0.000 0.896 243 L HN 0.177 nan 8.230 nan 0.000 0.432 244 Q N -0.566 119.272 119.800 0.063 0.000 2.020 244 Q HA -0.260 4.079 4.340 -0.001 0.000 0.202 244 Q C 2.274 178.305 176.000 0.052 0.000 0.982 244 Q CA 1.545 57.394 55.803 0.077 0.000 0.838 244 Q CB -0.160 28.629 28.738 0.085 0.000 0.899 244 Q HN 0.525 nan 8.270 nan 0.000 0.423 245 Q N 0.223 120.045 119.800 0.037 0.000 2.096 245 Q HA -0.168 4.172 4.340 -0.001 0.000 0.204 245 Q C 2.234 178.248 176.000 0.023 0.000 0.982 245 Q CA 1.798 57.617 55.803 0.027 0.000 0.850 245 Q CB -0.100 28.649 28.738 0.020 0.000 0.901 245 Q HN 0.383 nan 8.270 nan 0.000 0.422 246 S N -1.421 114.291 115.700 0.021 0.000 2.481 246 S HA 0.056 4.525 4.470 -0.001 0.000 0.231 246 S C 1.525 176.140 174.600 0.024 0.000 0.996 246 S CA 0.653 58.863 58.200 0.017 0.000 0.942 246 S CB 0.223 63.429 63.200 0.011 0.000 0.768 246 S HN 0.573 nan 8.310 nan 0.000 0.520 247 G N 0.991 109.812 108.800 0.035 0.000 2.175 247 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.244 247 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.244 247 G C 0.463 175.399 174.900 0.059 0.000 0.982 247 G CA 0.362 45.486 45.100 0.041 0.000 0.641 247 G HN 0.496 nan 8.290 nan 0.000 0.527 248 D N -0.268 120.167 120.400 0.059 0.000 2.149 248 D HA 0.035 4.674 4.640 -0.001 0.000 0.201 248 D C 2.291 178.666 176.300 0.126 0.000 0.972 248 D CA 1.384 55.428 54.000 0.074 0.000 0.835 248 D CB -0.147 40.681 40.800 0.046 0.000 0.966 248 D HN 0.447 nan 8.370 nan 0.000 0.476 249 M N 0.911 120.596 119.600 0.142 0.000 2.159 249 M HA -0.118 4.361 4.480 -0.001 0.000 0.263 249 M C 0.961 177.420 176.300 0.264 0.000 1.063 249 M CA 1.356 56.799 55.300 0.238 0.000 1.110 249 M CB -0.105 32.638 32.600 0.240 0.000 1.374 249 M HN -0.221 nan 8.290 nan 0.000 0.411 250 D N -0.211 120.290 120.400 0.168 0.000 2.178 250 D HA -0.083 4.557 4.640 -0.001 0.000 0.202 250 D C 2.047 178.445 176.300 0.164 0.000 0.974 250 D CA 1.278 55.360 54.000 0.138 0.000 0.841 250 D CB -0.268 40.578 40.800 0.077 0.000 0.953 250 D HN 0.424 nan 8.370 nan 0.000 0.478 251 I N 0.512 121.174 120.570 0.153 0.000 2.226 251 I HA -0.230 3.939 4.170 -0.001 0.000 0.245 251 I C 2.340 178.592 176.117 0.225 0.000 1.100 251 I CA 0.670 62.066 61.300 0.161 0.000 1.374 251 I CB -0.105 37.961 38.000 0.109 0.000 1.057 251 I HN 0.001 nan 8.210 nan 0.000 0.413 252 L N 0.421 121.817 121.223 0.289 0.000 2.017 252 L HA -0.232 4.107 4.340 -0.001 0.000 0.208 252 L C 2.576 179.751 176.870 0.507 0.000 1.073 252 L CA 1.601 56.706 54.840 0.442 0.000 0.745 252 L CB -0.656 41.757 42.059 0.590 0.000 0.894 252 L HN 0.199 nan 8.230 nan 0.000 0.432 253 K N -0.697 119.928 120.400 0.374 0.000 2.032 253 K HA -0.268 4.051 4.320 -0.001 0.000 0.209 253 K C 2.140 178.926 176.600 0.309 0.000 1.048 253 K CA 1.856 58.262 56.287 0.198 0.000 0.927 253 K CB -0.411 32.092 32.500 0.005 0.000 0.712 253 K HN 0.266 nan 8.250 nan 0.000 0.441 254 H N 1.377 120.530 119.070 0.139 0.000 2.422 254 H HA -0.102 4.453 4.556 -0.001 0.000 0.298 254 H C 1.960 177.289 175.328 0.001 0.000 1.098 254 H CA 1.850 57.949 56.048 0.086 0.000 1.315 254 H CB 0.134 29.924 29.762 0.047 0.000 1.382 254 H HN 0.068 nan 8.280 nan 0.000 0.523 255 K N -0.463 119.823 120.400 -0.189 0.000 2.057 255 K HA -0.171 4.148 4.320 -0.001 0.000 0.207 255 K C 1.238 177.409 176.600 -0.716 0.000 1.049 255 K CA 1.823 57.795 56.287 -0.524 0.000 0.931 255 K CB -0.220 31.931 32.500 -0.580 0.000 0.714 255 K HN 0.442 nan 8.250 nan 0.000 0.440 256 W N -1.185 119.992 121.300 -0.205 0.000 2.996 256 W HA 0.138 4.797 4.660 -0.001 0.000 0.270 256 W C 0.349 176.493 176.519 -0.624 0.000 1.280 256 W CA -0.694 56.346 57.345 -0.508 0.000 1.549 256 W CB 0.477 29.412 29.460 -0.875 0.000 1.079 256 W HN 0.031 nan 8.180 nan 0.000 0.629 257 W N 2.652 123.974 121.300 0.036 0.000 1.759 257 W HA 0.276 4.936 4.660 -0.001 0.000 0.291 257 W C -2.584 173.917 176.519 -0.030 0.000 0.855 257 W CA -1.612 55.755 57.345 0.037 0.000 2.167 257 W CB 0.150 29.601 29.460 -0.015 0.000 2.351 257 W HN -0.333 nan 8.180 nan 0.000 0.423 258 P HA 0.123 nan 4.420 nan 0.000 0.266 258 P C 0.052 177.380 177.300 0.046 0.000 1.586 258 P CA -0.342 62.704 63.100 -0.090 0.000 1.088 258 P CB 0.769 32.313 31.700 -0.260 0.000 1.584 259 K N 3.338 123.809 120.400 0.118 0.000 2.110 259 K HA 0.099 4.419 4.320 -0.001 0.000 0.260 259 K C 0.495 177.139 176.600 0.072 0.000 1.126 259 K CA -0.079 56.274 56.287 0.111 0.000 1.005 259 K CB -1.048 31.529 32.500 0.128 0.000 1.336 259 K HN 0.499 nan 8.250 nan 0.000 0.369 260 N N 0.634 119.362 118.700 0.047 0.000 2.813 260 N HA 0.257 4.996 4.740 -0.001 0.000 0.282 260 N C 0.198 175.719 175.510 0.018 0.000 1.748 260 N CA -0.745 52.323 53.050 0.029 0.000 0.860 260 N CB 1.112 39.608 38.487 0.015 0.000 1.204 260 N HN 0.265 nan 8.380 nan 0.000 0.490 261 G N 0.000 108.817 108.800 0.029 0.000 5.446 261 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 261 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 261 G CA 0.000 45.116 45.100 0.026 0.000 0.502 261 G HN 0.000 nan 8.290 nan 0.000 0.925