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 3l6c_1_B DATA FIRST_RESID 4 DATA SEQUENCE QYDISFADVE KAHLNIQDSV HLTPVLTSSI LNQIAGRNLF FKCELFQKTG DATA SEQUENCE SFKIRGALNA IRGXXXXXXX XXPKAVVTHS SGNHGQALTY AAKLEGIPAY DATA SEQUENCE IVVPQTAPNC KKLAIQAYGA SIVYSEPSDE SRENVAQRII QETEGILVHP DATA SEQUENCE NQEPAVIAGQ GTIALEVLNQ VPLVDALVVP VGGGGMVAGI AITIKTLKPS DATA SEQUENCE VKVYAAEPSN ADDCYQSKLK GELTPNLHPP ETIADGVKSS IGLNTWPIIR DATA SEQUENCE DLVDDVFTVT EDEIKYATQL VWERMKLLIE PTAGVGLAAV LSQHFQTVSP DATA SEQUENCE EVKNICIVLS GGNVDLTSLS W 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 4 Q HA 0.000 nan 4.340 nan 0.000 0.214 4 Q C 0.000 175.759 176.000 -0.402 0.000 1.003 4 Q CA 0.000 55.679 55.803 -0.207 0.000 1.022 4 Q CB 0.000 28.679 28.738 -0.099 0.000 1.108 5 Y N 0.009 120.307 120.300 -0.002 0.000 2.631 5 Y HA 0.296 4.848 4.550 0.004 0.000 0.328 5 Y C 0.974 176.877 175.900 0.005 0.000 1.118 5 Y CA -0.823 57.272 58.100 -0.009 0.000 1.206 5 Y CB 0.898 39.345 38.460 -0.021 0.000 1.337 5 Y HN 0.681 nan 8.280 nan 0.000 0.515 6 D N 0.463 120.971 120.400 0.181 0.000 2.190 6 D HA -0.140 4.502 4.640 0.004 0.000 0.200 6 D C 0.016 176.372 176.300 0.093 0.000 0.992 6 D CA 1.654 55.717 54.000 0.105 0.000 0.854 6 D CB -0.078 40.774 40.800 0.088 0.000 0.936 6 D HN 0.434 nan 8.370 nan 0.000 0.462 7 I N -2.611 118.022 120.570 0.106 0.000 2.797 7 I HA 0.488 4.660 4.170 0.004 0.000 0.307 7 I C -0.379 175.804 176.117 0.110 0.000 1.033 7 I CA -0.990 60.362 61.300 0.087 0.000 1.071 7 I CB 2.316 40.352 38.000 0.060 0.000 1.255 7 I HN -0.227 nan 8.210 nan 0.000 0.445 8 S N 3.662 119.424 115.700 0.104 0.000 2.593 8 S HA 0.409 4.882 4.470 0.004 0.000 0.297 8 S C 0.601 175.300 174.600 0.164 0.000 1.112 8 S CA -0.659 57.625 58.200 0.139 0.000 1.043 8 S CB 1.470 64.744 63.200 0.123 0.000 1.054 8 S HN 0.840 nan 8.310 nan 0.000 0.516 9 F N 1.954 121.931 119.950 0.047 0.000 2.045 9 F HA -0.265 4.264 4.527 0.004 0.000 0.297 9 F C 2.640 178.458 175.800 0.030 0.000 1.114 9 F CA 2.198 60.217 58.000 0.032 0.000 1.207 9 F CB -0.742 38.273 39.000 0.024 0.000 0.964 9 F HN 0.812 nan 8.300 nan 0.000 0.486 10 A N -0.290 122.764 122.820 0.388 0.000 1.940 10 A HA -0.340 3.982 4.320 0.004 0.000 0.221 10 A C 1.814 179.498 177.584 0.167 0.000 1.190 10 A CA 2.385 54.559 52.037 0.229 0.000 0.647 10 A CB -1.179 17.894 19.000 0.123 0.000 0.821 10 A HN 0.523 nan 8.150 nan 0.000 0.457 11 D N -1.125 119.354 120.400 0.132 0.000 2.264 11 D HA -0.030 4.612 4.640 0.004 0.000 0.208 11 D C 1.825 178.173 176.300 0.079 0.000 0.966 11 D CA 0.803 54.858 54.000 0.091 0.000 0.864 11 D CB -0.038 40.807 40.800 0.075 0.000 0.933 11 D HN 0.210 nan 8.370 nan 0.000 0.499 12 V N 0.257 120.213 119.914 0.070 0.000 2.407 12 V HA -0.139 3.983 4.120 0.004 0.000 0.245 12 V C 2.051 178.200 176.094 0.092 0.000 1.041 12 V CA 1.426 63.741 62.300 0.025 0.000 1.040 12 V CB -0.075 31.668 31.823 -0.134 0.000 0.671 12 V HN 0.142 nan 8.190 nan 0.000 0.455 13 E N -0.211 120.073 120.200 0.139 0.000 2.072 13 E HA -0.234 4.118 4.350 0.004 0.000 0.190 13 E C 2.206 178.893 176.600 0.146 0.000 0.982 13 E CA 1.124 57.617 56.400 0.155 0.000 0.803 13 E CB -0.115 29.689 29.700 0.173 0.000 0.755 13 E HN 0.433 nan 8.360 nan 0.000 0.453 14 K N 0.671 121.142 120.400 0.119 0.000 2.147 14 K HA -0.125 4.197 4.320 0.004 0.000 0.205 14 K C 2.002 178.657 176.600 0.093 0.000 1.049 14 K CA 1.048 57.391 56.287 0.095 0.000 0.936 14 K CB -0.019 32.527 32.500 0.077 0.000 0.722 14 K HN 0.088 nan 8.250 nan 0.000 0.446 15 A N -0.039 122.839 122.820 0.096 0.000 1.897 15 A HA -0.174 4.149 4.320 0.004 0.000 0.215 15 A C 1.833 179.469 177.584 0.087 0.000 1.181 15 A CA 1.607 53.691 52.037 0.077 0.000 0.620 15 A CB -0.797 18.242 19.000 0.065 0.000 0.821 15 A HN 0.502 nan 8.150 nan 0.000 0.443 16 H N -0.668 118.424 119.070 0.037 0.000 2.265 16 H HA -0.147 4.411 4.556 0.004 0.000 0.295 16 H C 1.747 177.097 175.328 0.037 0.000 1.084 16 H CA 2.167 58.237 56.048 0.037 0.000 1.261 16 H CB -0.115 29.671 29.762 0.040 0.000 1.360 16 H HN 0.316 nan 8.280 nan 0.000 0.487 17 L N 0.332 121.691 121.223 0.227 0.000 2.191 17 L HA -0.141 4.201 4.340 0.004 0.000 0.212 17 L C 2.044 178.964 176.870 0.083 0.000 1.103 17 L CA 1.625 56.550 54.840 0.143 0.000 0.769 17 L CB -0.839 41.283 42.059 0.105 0.000 0.908 17 L HN 0.399 nan 8.230 nan 0.000 0.438 18 N N -0.403 118.338 118.700 0.068 0.000 2.409 18 N HA -0.048 4.694 4.740 0.004 0.000 0.179 18 N C 1.350 176.870 175.510 0.018 0.000 1.032 18 N CA 0.707 53.780 53.050 0.039 0.000 0.898 18 N CB 0.289 38.800 38.487 0.039 0.000 0.971 18 N HN 0.492 nan 8.380 nan 0.000 0.441 19 I N -2.281 118.290 120.570 0.002 0.000 4.160 19 I HA 0.164 4.337 4.170 0.004 0.000 0.325 19 I C 0.697 176.778 176.117 -0.060 0.000 1.455 19 I CA -0.345 60.938 61.300 -0.028 0.000 1.142 19 I CB 0.149 38.127 38.000 -0.036 0.000 1.262 19 I HN 0.036 nan 8.210 nan 0.000 0.483 20 Q N 0.230 120.007 119.800 -0.038 0.000 2.322 20 Q HA 0.070 4.412 4.340 0.004 0.000 0.203 20 Q C -0.046 175.954 176.000 -0.000 0.000 0.923 20 Q CA 0.470 56.244 55.803 -0.049 0.000 0.949 20 Q CB -0.039 28.730 28.738 0.052 0.000 1.039 20 Q HN 0.386 nan 8.270 nan 0.000 0.496 21 D N 0.373 120.772 120.400 -0.002 0.000 2.392 21 D HA 0.057 4.699 4.640 0.004 0.000 0.206 21 D C 0.416 176.710 176.300 -0.010 0.000 1.046 21 D CA 0.413 54.417 54.000 0.007 0.000 0.865 21 D CB 0.742 41.550 40.800 0.013 0.000 0.969 21 D HN 0.186 nan 8.370 nan 0.000 0.509 22 S N -0.277 115.404 115.700 -0.032 0.000 2.846 22 S HA 0.264 4.736 4.470 0.004 0.000 0.249 22 S C 0.033 174.561 174.600 -0.120 0.000 1.028 22 S CA -0.379 57.791 58.200 -0.049 0.000 1.043 22 S CB 1.643 64.835 63.200 -0.013 0.000 0.990 22 S HN -0.113 nan 8.310 nan 0.000 0.564 23 V N 2.609 122.445 119.914 -0.130 0.000 2.531 23 V HA 0.352 4.474 4.120 0.004 0.000 0.301 23 V C -0.768 175.259 176.094 -0.112 0.000 1.034 23 V CA -0.853 61.358 62.300 -0.148 0.000 0.865 23 V CB 1.342 33.112 31.823 -0.088 0.000 0.995 23 V HN 0.485 nan 8.190 nan 0.000 0.424 24 H N 4.412 123.515 119.070 0.054 0.000 2.848 24 H HA 0.189 4.748 4.556 0.004 0.000 0.317 24 H C 0.203 175.572 175.328 0.069 0.000 1.046 24 H CA -0.612 55.475 56.048 0.066 0.000 1.470 24 H CB 0.833 30.648 29.762 0.088 0.000 1.483 24 H HN 0.450 nan 8.280 nan 0.000 0.548 25 L N 5.065 126.402 121.223 0.191 0.000 2.400 25 L HA 0.048 4.390 4.340 0.004 0.000 0.262 25 L C 0.394 177.365 176.870 0.168 0.000 1.309 25 L CA -0.338 54.593 54.840 0.152 0.000 1.186 25 L CB -1.688 40.450 42.059 0.132 0.000 1.375 25 L HN 0.736 nan 8.230 nan 0.000 0.433 26 T N 2.912 117.583 114.554 0.195 0.000 2.908 26 T HA 0.221 4.574 4.350 0.004 0.000 0.325 26 T C -2.218 172.601 174.700 0.199 0.000 1.092 26 T CA -0.958 61.276 62.100 0.224 0.000 1.125 26 T CB -0.114 68.895 68.868 0.234 0.000 1.016 26 T HN 0.509 nan 8.240 nan 0.000 0.550 27 P HA 0.304 nan 4.420 nan 0.000 0.274 27 P C -0.722 176.695 177.300 0.196 0.000 1.246 27 P CA -0.635 62.590 63.100 0.209 0.000 0.795 27 P CB 0.523 32.364 31.700 0.235 0.000 1.006 28 V N 2.750 122.774 119.914 0.184 0.000 2.350 28 V HA 0.177 4.300 4.120 0.004 0.000 0.276 28 V C 0.433 176.658 176.094 0.219 0.000 1.028 28 V CA -0.346 62.081 62.300 0.212 0.000 0.860 28 V CB 0.617 32.583 31.823 0.239 0.000 0.990 28 V HN 0.349 nan 8.190 nan 0.000 0.453 29 L N 4.985 126.341 121.223 0.221 0.000 2.352 29 L HA 0.812 5.154 4.340 0.004 0.000 0.269 29 L C 0.584 177.567 176.870 0.188 0.000 1.034 29 L CA 0.311 55.253 54.840 0.170 0.000 0.806 29 L CB 2.085 44.225 42.059 0.135 0.000 1.244 29 L HN 0.872 nan 8.230 nan 0.000 0.447 30 T N -2.356 112.242 114.554 0.074 0.000 2.864 30 T HA 0.807 5.160 4.350 0.004 0.000 0.289 30 T C -0.656 174.038 174.700 -0.010 0.000 1.082 30 T CA -0.800 61.306 62.100 0.010 0.000 1.009 30 T CB 1.666 70.383 68.868 -0.251 0.000 1.234 30 T HN 0.498 nan 8.240 nan 0.000 0.526 31 S N -0.344 115.351 115.700 -0.009 0.000 2.649 31 S HA 0.432 4.904 4.470 0.004 0.000 0.274 31 S C 1.007 175.588 174.600 -0.031 0.000 1.176 31 S CA 0.005 58.179 58.200 -0.043 0.000 0.988 31 S CB 1.263 64.400 63.200 -0.105 0.000 1.071 31 S HN 1.192 nan 8.310 nan 0.000 0.478 32 S N 5.261 120.938 115.700 -0.037 0.000 2.383 32 S HA -0.041 4.431 4.470 0.004 0.000 0.227 32 S C 1.781 176.370 174.600 -0.018 0.000 1.026 32 S CA 0.429 58.613 58.200 -0.028 0.000 0.981 32 S CB -0.359 62.827 63.200 -0.023 0.000 0.818 32 S HN 0.727 nan 8.310 nan 0.000 0.472 33 I N 0.832 121.388 120.570 -0.022 0.000 2.353 33 I HA 0.008 4.180 4.170 0.004 0.000 0.248 33 I C 2.012 178.122 176.117 -0.011 0.000 1.119 33 I CA 0.954 62.244 61.300 -0.016 0.000 1.417 33 I CB -0.674 37.313 38.000 -0.023 0.000 1.078 33 I HN 0.292 nan 8.210 nan 0.000 0.421 34 L N 0.901 122.115 121.223 -0.015 0.000 2.109 34 L HA -0.117 4.225 4.340 0.004 0.000 0.207 34 L C 2.098 178.990 176.870 0.036 0.000 1.086 34 L CA 1.293 56.141 54.840 0.012 0.000 0.760 34 L CB -1.171 40.900 42.059 0.021 0.000 0.910 34 L HN 0.201 nan 8.230 nan 0.000 0.437 35 N N -0.630 118.085 118.700 0.024 0.000 2.205 35 N HA -0.244 4.498 4.740 0.004 0.000 0.186 35 N C 1.838 177.353 175.510 0.007 0.000 1.015 35 N CA 0.989 54.043 53.050 0.006 0.000 0.862 35 N CB -0.089 38.386 38.487 -0.020 0.000 0.986 35 N HN 0.478 nan 8.380 nan 0.000 0.429 36 Q N -0.115 119.689 119.800 0.007 0.000 2.212 36 Q HA 0.159 4.502 4.340 0.004 0.000 0.199 36 Q C 1.813 177.822 176.000 0.016 0.000 0.950 36 Q CA 0.499 56.308 55.803 0.009 0.000 0.863 36 Q CB 0.247 28.989 28.738 0.006 0.000 0.944 36 Q HN 0.379 nan 8.270 nan 0.000 0.465 37 I N -0.261 120.321 120.570 0.020 0.000 2.406 37 I HA -0.068 4.104 4.170 0.004 0.000 0.249 37 I C 2.271 178.403 176.117 0.024 0.000 1.122 37 I CA 0.723 62.042 61.300 0.031 0.000 1.431 37 I CB -0.408 37.624 38.000 0.053 0.000 1.087 37 I HN 0.139 nan 8.210 nan 0.000 0.424 38 A N 1.066 123.894 122.820 0.014 0.000 1.855 38 A HA 0.143 4.465 4.320 0.004 0.000 0.215 38 A C 2.075 179.668 177.584 0.016 0.000 1.191 38 A CA 1.687 53.724 52.037 -0.001 0.000 0.613 38 A CB -1.053 17.932 19.000 -0.025 0.000 0.829 38 A HN 0.601 nan 8.150 nan 0.000 0.442 39 G N -1.848 106.963 108.800 0.017 0.000 2.130 39 G HA2 -0.171 3.792 3.960 0.004 0.000 0.216 39 G HA3 -0.171 3.792 3.960 0.004 0.000 0.216 39 G C 0.154 175.073 174.900 0.032 0.000 0.999 39 G CA 0.347 45.460 45.100 0.023 0.000 0.686 39 G HN 0.644 nan 8.290 nan 0.000 0.515 40 R N -1.199 119.320 120.500 0.030 0.000 2.987 40 R HA 0.510 4.853 4.340 0.004 0.000 0.248 40 R C -0.895 175.424 176.300 0.032 0.000 1.264 40 R CA -1.076 55.051 56.100 0.045 0.000 1.026 40 R CB 0.345 30.681 30.300 0.060 0.000 1.286 40 R HN 0.104 nan 8.270 nan 0.000 0.483 41 N N 0.807 119.544 118.700 0.063 0.000 2.699 41 N HA 0.302 5.044 4.740 0.004 0.000 0.232 41 N C -0.810 174.730 175.510 0.050 0.000 1.027 41 N CA -0.243 52.837 53.050 0.050 0.000 0.920 41 N CB 0.584 39.159 38.487 0.147 0.000 1.148 41 N HN 0.211 nan 8.380 nan 0.000 0.509 42 L N 1.816 122.980 121.223 -0.099 0.000 2.331 42 L HA 0.433 4.776 4.340 0.004 0.000 0.278 42 L C -0.502 176.145 176.870 -0.371 0.000 1.106 42 L CA -0.205 54.511 54.840 -0.207 0.000 0.824 42 L CB 0.262 42.172 42.059 -0.248 0.000 1.142 42 L HN 0.299 nan 8.230 nan 0.000 0.443 43 F N 2.464 122.208 119.950 -0.343 0.000 2.499 43 F HA 0.424 4.952 4.527 0.003 0.000 0.333 43 F C -0.313 175.280 175.800 -0.345 0.000 1.138 43 F CA -0.372 57.521 58.000 -0.177 0.000 0.945 43 F CB 1.267 40.215 39.000 -0.087 0.000 1.181 43 F HN 0.181 nan 8.300 nan 0.000 0.435 44 F N 2.769 122.771 119.950 0.086 0.000 2.404 44 F HA 0.330 4.859 4.527 0.003 0.000 0.358 44 F C 0.410 176.232 175.800 0.036 0.000 1.120 44 F CA -0.970 57.046 58.000 0.028 0.000 1.144 44 F CB 1.000 39.981 39.000 -0.032 0.000 1.133 44 F HN 0.205 nan 8.300 nan 0.000 0.495 45 K N 3.739 124.210 120.400 0.118 0.000 2.262 45 K HA 0.227 4.549 4.320 0.004 0.000 0.288 45 K C -0.925 175.700 176.600 0.042 0.000 1.090 45 K CA -0.159 56.176 56.287 0.079 0.000 0.918 45 K CB -0.178 32.341 32.500 0.032 0.000 1.139 45 K HN 0.696 nan 8.250 nan 0.000 0.462 46 C N 5.910 125.214 119.300 0.007 0.000 2.756 46 C HA 0.163 4.626 4.460 0.004 0.000 0.504 46 C C 1.020 175.907 174.990 -0.172 0.000 1.028 46 C CA -0.653 58.240 59.018 -0.208 0.000 1.167 46 C CB -1.219 26.237 27.740 -0.473 0.000 1.444 46 C HN 0.775 nan 8.230 nan 0.000 0.577 47 E N 1.462 121.634 120.200 -0.046 0.000 2.482 47 E HA -0.082 4.271 4.350 0.004 0.000 0.196 47 E C 1.985 178.616 176.600 0.052 0.000 1.047 47 E CA 0.489 56.926 56.400 0.061 0.000 0.869 47 E CB 0.129 29.913 29.700 0.140 0.000 0.836 47 E HN 0.746 nan 8.360 nan 0.000 0.520 48 L N -1.934 119.241 121.223 -0.081 0.000 2.265 48 L HA -0.062 4.281 4.340 0.004 0.000 0.215 48 L C 1.628 178.541 176.870 0.071 0.000 1.117 48 L CA 1.319 56.129 54.840 -0.050 0.000 0.782 48 L CB -1.730 40.257 42.059 -0.120 0.000 0.914 48 L HN -0.098 nan 8.230 nan 0.000 0.441 49 F N -0.042 119.953 119.950 0.075 0.000 2.780 49 F HA 0.249 4.779 4.527 0.004 0.000 0.299 49 F C 1.627 177.481 175.800 0.090 0.000 1.146 49 F CA -0.897 57.129 58.000 0.043 0.000 1.428 49 F CB -0.916 38.088 39.000 0.005 0.000 1.115 49 F HN 0.213 nan 8.300 nan 0.000 0.583 50 Q N 1.559 121.530 119.800 0.285 0.000 2.454 50 Q HA 0.074 4.416 4.340 0.004 0.000 0.247 50 Q C 0.150 176.283 176.000 0.222 0.000 1.028 50 Q CA 0.072 56.049 55.803 0.289 0.000 0.910 50 Q CB 0.494 29.345 28.738 0.188 0.000 1.276 50 Q HN 0.120 nan 8.270 nan 0.000 0.489 51 K N 1.431 121.945 120.400 0.191 0.000 2.485 51 K HA -0.047 4.275 4.320 0.004 0.000 0.277 51 K C 0.461 177.035 176.600 -0.043 0.000 0.990 51 K CA 1.157 57.465 56.287 0.035 0.000 0.994 51 K CB 0.053 32.517 32.500 -0.060 0.000 0.906 51 K HN 1.066 nan 8.250 nan 0.000 0.488 52 T N -1.413 113.071 114.554 -0.116 0.000 8.650 52 T HA -0.240 4.112 4.350 0.004 0.000 0.321 52 T C 1.052 175.721 174.700 -0.051 0.000 2.013 52 T CA 1.763 63.786 62.100 -0.127 0.000 3.192 52 T CB -1.883 66.858 68.868 -0.212 0.000 2.061 52 T HN 1.270 nan 8.240 nan 0.000 1.035 53 G N -0.081 108.723 108.800 0.008 0.000 2.201 53 G HA2 0.215 4.177 3.960 0.004 0.000 0.212 53 G HA3 0.215 4.177 3.960 0.004 0.000 0.212 53 G C 0.375 175.295 174.900 0.035 0.000 0.994 53 G CA 0.915 46.036 45.100 0.035 0.000 0.644 53 G HN 2.439 nan 8.290 nan 0.000 0.508 54 S N -0.896 114.806 115.700 0.002 0.000 2.656 54 S HA 0.638 5.111 4.470 0.004 0.000 0.273 54 S C 0.736 175.339 174.600 0.004 0.000 1.168 54 S CA -0.037 58.166 58.200 0.005 0.000 0.817 54 S CB 0.606 63.724 63.200 -0.135 0.000 1.146 54 S HN 1.347 nan 8.310 nan 0.000 0.475 55 F N 0.558 120.522 119.950 0.025 0.000 2.449 55 F HA 0.214 4.744 4.527 0.004 0.000 0.299 55 F C 1.631 177.444 175.800 0.022 0.000 1.092 55 F CA 0.508 58.523 58.000 0.024 0.000 1.446 55 F CB -0.549 38.462 39.000 0.019 0.000 1.084 55 F HN 0.387 nan 8.300 nan 0.000 0.567 56 K N 0.835 120.829 120.400 -0.677 0.000 2.585 56 K HA -0.090 4.232 4.320 0.004 0.000 0.194 56 K C 1.773 178.267 176.600 -0.177 0.000 1.037 56 K CA 0.641 56.637 56.287 -0.484 0.000 0.964 56 K CB -0.502 31.721 32.500 -0.462 0.000 0.787 56 K HN 0.426 nan 8.250 nan 0.000 0.488 57 I N 1.557 122.066 120.570 -0.101 0.000 2.546 57 I HA -0.181 3.991 4.170 0.004 0.000 0.255 57 I C 1.987 178.105 176.117 0.001 0.000 1.163 57 I CA 1.019 62.301 61.300 -0.029 0.000 1.457 57 I CB 0.005 38.014 38.000 0.016 0.000 1.092 57 I HN 0.021 nan 8.210 nan 0.000 0.434 58 R N 0.083 120.596 120.500 0.022 0.000 2.096 58 R HA -0.093 4.250 4.340 0.004 0.000 0.229 58 R C 2.351 178.675 176.300 0.040 0.000 1.134 58 R CA 1.584 57.706 56.100 0.036 0.000 0.917 58 R CB -1.523 28.821 30.300 0.074 0.000 0.832 58 R HN 0.448 nan 8.270 nan 0.000 0.430 59 G N 0.719 109.559 108.800 0.068 0.000 2.442 59 G HA2 -0.284 3.678 3.960 0.004 0.000 0.219 59 G HA3 -0.284 3.678 3.960 0.004 0.000 0.219 59 G C 1.576 176.515 174.900 0.065 0.000 1.141 59 G CA 0.919 46.067 45.100 0.079 0.000 0.763 59 G HN 0.450 nan 8.290 nan 0.000 0.554 60 A N 0.284 123.120 122.820 0.027 0.000 1.898 60 A HA 0.183 4.506 4.320 0.004 0.000 0.216 60 A C 2.427 179.997 177.584 -0.023 0.000 1.181 60 A CA 1.067 53.085 52.037 -0.031 0.000 0.620 60 A CB -0.337 18.569 19.000 -0.156 0.000 0.819 60 A HN 0.355 nan 8.150 nan 0.000 0.442 61 L N -0.518 120.698 121.223 -0.011 0.000 2.005 61 L HA -0.211 4.132 4.340 0.004 0.000 0.207 61 L C 2.592 179.462 176.870 -0.001 0.000 1.072 61 L CA 1.809 56.641 54.840 -0.012 0.000 0.744 61 L CB -0.544 41.511 42.059 -0.006 0.000 0.895 61 L HN 0.621 nan 8.230 nan 0.000 0.433 62 N N -0.431 118.278 118.700 0.014 0.000 2.120 62 N HA -0.202 4.540 4.740 0.004 0.000 0.188 62 N C 1.857 177.386 175.510 0.032 0.000 1.024 62 N CA 1.059 54.124 53.050 0.025 0.000 0.852 62 N CB 0.087 38.595 38.487 0.036 0.000 1.003 62 N HN 0.328 nan 8.380 nan 0.000 0.424 63 A N 1.551 124.395 122.820 0.040 0.000 1.877 63 A HA -0.120 4.202 4.320 0.004 0.000 0.216 63 A C 2.108 179.710 177.584 0.030 0.000 1.186 63 A CA 0.924 52.990 52.037 0.047 0.000 0.620 63 A CB -0.554 18.489 19.000 0.072 0.000 0.822 63 A HN 0.303 nan 8.150 nan 0.000 0.443 64 I N -0.841 119.736 120.570 0.012 0.000 2.226 64 I HA -0.098 4.074 4.170 0.004 0.000 0.245 64 I C 0.932 177.049 176.117 0.000 0.000 1.100 64 I CA 1.222 62.521 61.300 -0.002 0.000 1.374 64 I CB -0.712 37.271 38.000 -0.027 0.000 1.057 64 I HN 0.238 nan 8.210 nan 0.000 0.413 65 R N 0.092 120.593 120.500 0.001 0.000 2.360 65 R HA 0.520 4.863 4.340 0.004 0.000 0.318 65 R C -0.200 176.110 176.300 0.016 0.000 0.950 65 R CA 0.054 56.157 56.100 0.005 0.000 0.837 65 R CB 1.716 32.014 30.300 -0.003 0.000 1.165 65 R HN 0.332 nan 8.270 nan 0.000 0.458 77 K N 0.285 120.710 120.400 0.040 0.000 2.063 77 K HA 0.208 4.531 4.320 0.004 0.000 0.208 77 K C 0.785 177.435 176.600 0.083 0.000 1.048 77 K CA 1.717 58.036 56.287 0.052 0.000 0.928 77 K CB 0.054 32.583 32.500 0.048 0.000 0.713 77 K HN 0.647 nan 8.250 nan 0.000 0.442 78 A N -0.309 122.569 122.820 0.097 0.000 2.568 78 A HA 0.529 4.851 4.320 0.004 0.000 0.291 78 A C -1.329 176.320 177.584 0.108 0.000 1.159 78 A CA -0.715 51.407 52.037 0.143 0.000 0.679 78 A CB 1.520 20.697 19.000 0.295 0.000 1.285 78 A HN -0.049 nan 8.150 nan 0.000 0.428 79 V N -1.731 118.253 119.914 0.117 0.000 2.656 79 V HA 0.875 4.997 4.120 0.004 0.000 0.307 79 V C -0.704 175.478 176.094 0.146 0.000 1.051 79 V CA -0.731 61.631 62.300 0.102 0.000 0.893 79 V CB 0.963 32.820 31.823 0.057 0.000 0.999 79 V HN 0.901 nan 8.190 nan 0.000 0.426 80 V N 2.712 122.712 119.914 0.143 0.000 2.864 80 V HA 0.933 5.055 4.120 0.004 0.000 0.314 80 V C 0.119 176.307 176.094 0.158 0.000 1.073 80 V CA -0.025 62.376 62.300 0.168 0.000 0.956 80 V CB 1.923 33.832 31.823 0.143 0.000 1.023 80 V HN 1.271 nan 8.190 nan 0.000 0.435 81 T N 1.014 115.668 114.554 0.167 0.000 2.700 81 T HA 0.480 4.833 4.350 0.004 0.000 0.307 81 T C -1.859 172.951 174.700 0.184 0.000 1.580 81 T CA -0.610 61.590 62.100 0.167 0.000 0.992 81 T CB 1.412 70.365 68.868 0.141 0.000 1.577 81 T HN 1.084 nan 8.240 nan 0.000 0.496 82 H N -0.376 118.748 119.070 0.091 0.000 2.469 82 H HA 0.898 5.456 4.556 0.004 0.000 0.342 82 H C -0.529 174.824 175.328 0.043 0.000 1.115 82 H CA -0.774 55.313 56.048 0.064 0.000 1.204 82 H CB 1.718 31.509 29.762 0.049 0.000 1.492 82 H HN 0.415 nan 8.280 nan 0.000 0.499 83 S N 0.710 116.462 115.700 0.086 0.000 2.537 83 S HA 0.207 4.679 4.470 0.004 0.000 0.270 83 S C 0.522 175.159 174.600 0.062 0.000 1.142 83 S CA -0.271 57.950 58.200 0.036 0.000 0.870 83 S CB 1.320 64.544 63.200 0.040 0.000 1.112 83 S HN 0.836 nan 8.310 nan 0.000 0.466 84 S N 1.796 117.522 115.700 0.043 0.000 2.489 84 S HA 0.329 4.801 4.470 0.004 0.000 0.228 84 S C 1.286 175.908 174.600 0.037 0.000 0.995 84 S CA 0.816 59.044 58.200 0.047 0.000 0.934 84 S CB 0.247 63.473 63.200 0.044 0.000 0.771 84 S HN 1.283 nan 8.310 nan 0.000 0.522 85 G N 1.297 110.108 108.800 0.019 0.000 4.197 85 G HA2 -0.087 3.875 3.960 0.004 0.000 0.197 85 G HA3 -0.087 3.875 3.960 0.004 0.000 0.197 85 G C 0.788 175.662 174.900 -0.042 0.000 1.033 85 G CA 0.102 45.203 45.100 0.002 0.000 0.876 85 G HN 0.274 nan 8.290 nan 0.000 0.314 86 N N 0.649 119.318 118.700 -0.052 0.000 2.080 86 N HA -0.007 4.735 4.740 0.004 0.000 0.189 86 N C 1.717 177.142 175.510 -0.142 0.000 1.036 86 N CA 1.736 54.720 53.050 -0.111 0.000 0.846 86 N CB -0.671 37.733 38.487 -0.137 0.000 1.015 86 N HN 0.564 nan 8.380 nan 0.000 0.423 87 H N -0.143 118.806 119.070 -0.201 0.000 2.387 87 H HA 0.028 4.586 4.556 0.004 0.000 0.299 87 H C 1.846 177.074 175.328 -0.166 0.000 1.090 87 H CA 1.873 57.800 56.048 -0.202 0.000 1.332 87 H CB -0.527 29.108 29.762 -0.211 0.000 1.386 87 H HN 0.252 nan 8.280 nan 0.000 0.516 88 G N -0.655 108.078 108.800 -0.112 0.000 2.498 88 G HA2 -0.206 3.756 3.960 0.004 0.000 0.219 88 G HA3 -0.206 3.756 3.960 0.004 0.000 0.219 88 G C 1.468 176.241 174.900 -0.213 0.000 1.119 88 G CA 0.635 45.658 45.100 -0.130 0.000 0.766 88 G HN 0.484 nan 8.290 nan 0.000 0.552 89 Q N -0.784 118.843 119.800 -0.288 0.000 2.324 89 Q HA 0.277 4.620 4.340 0.004 0.000 0.207 89 Q C 2.806 178.479 176.000 -0.545 0.000 0.928 89 Q CA 0.577 56.079 55.803 -0.502 0.000 0.890 89 Q CB 0.180 28.638 28.738 -0.467 0.000 1.001 89 Q HN 0.420 nan 8.270 nan 0.000 0.517 90 A N 0.400 123.000 122.820 -0.366 0.000 2.123 90 A HA -0.047 4.276 4.320 0.004 0.000 0.214 90 A C 1.844 179.296 177.584 -0.219 0.000 1.152 90 A CA 0.490 52.380 52.037 -0.245 0.000 0.728 90 A CB -0.140 18.730 19.000 -0.218 0.000 0.814 90 A HN 0.305 nan 8.150 nan 0.000 0.464 91 L N -0.690 120.321 121.223 -0.353 0.000 2.084 91 L HA -0.014 4.328 4.340 0.004 0.000 0.202 91 L C 2.400 179.173 176.870 -0.162 0.000 1.074 91 L CA 2.564 57.218 54.840 -0.309 0.000 0.757 91 L CB -0.761 41.027 42.059 -0.451 0.000 0.918 91 L HN 0.282 nan 8.230 nan 0.000 0.444 92 T N -0.988 113.472 114.554 -0.155 0.000 2.803 92 T HA -0.238 4.115 4.350 0.004 0.000 0.269 92 T C 1.572 176.311 174.700 0.065 0.000 1.052 92 T CA 1.800 63.866 62.100 -0.056 0.000 1.136 92 T CB -0.543 68.297 68.868 -0.046 0.000 0.864 92 T HN 0.392 nan 8.240 nan 0.000 0.467 93 Y N 2.302 122.537 120.300 -0.108 0.000 2.060 93 Y HA -0.015 4.538 4.550 0.004 0.000 0.276 93 Y C 2.636 178.547 175.900 0.018 0.000 1.127 93 Y CA 0.918 59.058 58.100 0.066 0.000 1.104 93 Y CB -1.129 37.345 38.460 0.024 0.000 0.983 93 Y HN 0.171 nan 8.280 nan 0.000 0.483 94 A N -0.102 122.648 122.820 -0.118 0.000 2.131 94 A HA -0.062 4.260 4.320 0.004 0.000 0.220 94 A C 2.222 179.712 177.584 -0.155 0.000 1.158 94 A CA 1.898 53.818 52.037 -0.194 0.000 0.665 94 A CB -1.266 17.679 19.000 -0.091 0.000 0.795 94 A HN 0.607 nan 8.150 nan 0.000 0.460 95 A N -1.216 121.538 122.820 -0.110 0.000 2.014 95 A HA 0.126 4.448 4.320 0.004 0.000 0.210 95 A C 2.030 179.570 177.584 -0.073 0.000 1.188 95 A CA 1.033 53.024 52.037 -0.076 0.000 0.731 95 A CB -0.211 18.759 19.000 -0.050 0.000 0.858 95 A HN 0.245 nan 8.150 nan 0.000 0.464 96 K N 0.499 120.858 120.400 -0.069 0.000 2.152 96 K HA -0.058 4.264 4.320 0.004 0.000 0.206 96 K C 1.663 178.206 176.600 -0.095 0.000 1.048 96 K CA 1.139 57.393 56.287 -0.055 0.000 0.933 96 K CB -0.426 32.075 32.500 0.003 0.000 0.721 96 K HN 0.563 nan 8.250 nan 0.000 0.447 97 L N 0.677 121.798 121.223 -0.169 0.000 2.275 97 L HA -0.111 4.232 4.340 0.004 0.000 0.215 97 L C 1.404 178.212 176.870 -0.105 0.000 1.119 97 L CA 0.957 55.693 54.840 -0.173 0.000 0.790 97 L CB -0.159 41.739 42.059 -0.268 0.000 0.919 97 L HN 0.027 nan 8.230 nan 0.000 0.443 98 E N -0.191 119.958 120.200 -0.085 0.000 2.501 98 E HA 0.158 4.511 4.350 0.004 0.000 0.200 98 E C 1.335 177.913 176.600 -0.038 0.000 1.016 98 E CA 0.618 56.986 56.400 -0.054 0.000 0.921 98 E CB 0.863 30.535 29.700 -0.047 0.000 1.034 98 E HN 0.389 nan 8.360 nan 0.000 0.468 99 G N 1.901 110.677 108.800 -0.040 0.000 2.162 99 G HA2 -0.304 3.658 3.960 0.004 0.000 0.260 99 G HA3 -0.304 3.658 3.960 0.004 0.000 0.260 99 G C 0.305 175.192 174.900 -0.021 0.000 0.976 99 G CA 0.192 45.275 45.100 -0.028 0.000 0.655 99 G HN 0.294 nan 8.290 nan 0.000 0.533 100 I N 2.357 122.914 120.570 -0.023 0.000 2.325 100 I HA 0.341 4.513 4.170 0.004 0.000 0.291 100 I C -1.690 174.414 176.117 -0.021 0.000 1.019 100 I CA -2.305 58.988 61.300 -0.011 0.000 1.302 100 I CB 1.325 39.322 38.000 -0.005 0.000 1.401 100 I HN -0.113 nan 8.210 nan 0.000 0.485 101 P HA 0.324 nan 4.420 nan 0.000 0.274 101 P C -1.107 176.135 177.300 -0.096 0.000 1.231 101 P CA -0.406 62.648 63.100 -0.076 0.000 0.790 101 P CB 0.968 32.627 31.700 -0.068 0.000 0.951 102 A N 2.120 124.813 122.820 -0.212 0.000 2.414 102 A HA 0.689 5.011 4.320 0.004 0.000 0.306 102 A C -1.687 175.704 177.584 -0.321 0.000 1.054 102 A CA -0.498 51.448 52.037 -0.150 0.000 0.724 102 A CB 0.876 19.835 19.000 -0.069 0.000 1.267 102 A HN 0.450 nan 8.150 nan 0.000 0.418 103 Y N 2.131 122.439 120.300 0.014 0.000 2.341 103 Y HA 0.555 5.108 4.550 0.004 0.000 0.338 103 Y C -0.111 175.806 175.900 0.028 0.000 0.965 103 Y CA -0.781 57.330 58.100 0.017 0.000 1.108 103 Y CB 1.795 40.267 38.460 0.020 0.000 1.180 103 Y HN 0.410 nan 8.280 nan 0.000 0.458 104 I N 4.829 125.486 120.570 0.145 0.000 2.410 104 I HA 0.282 4.454 4.170 0.004 0.000 0.286 104 I C -0.637 175.559 176.117 0.132 0.000 1.009 104 I CA -0.958 60.410 61.300 0.113 0.000 1.111 104 I CB 1.341 39.376 38.000 0.057 0.000 1.262 104 I HN 0.262 nan 8.210 nan 0.000 0.443 105 V N 7.177 127.184 119.914 0.155 0.000 2.432 105 V HA 0.401 4.523 4.120 0.004 0.000 0.271 105 V C 0.223 176.420 176.094 0.172 0.000 1.046 105 V CA -0.498 61.900 62.300 0.164 0.000 0.945 105 V CB 1.711 33.638 31.823 0.174 0.000 0.992 105 V HN 0.460 nan 8.190 nan 0.000 0.471 106 V N 7.294 127.323 119.914 0.192 0.000 2.524 106 V HA 0.368 4.490 4.120 0.004 0.000 0.297 106 V C -2.407 173.791 176.094 0.174 0.000 1.035 106 V CA -1.966 60.441 62.300 0.178 0.000 0.867 106 V CB 2.304 34.237 31.823 0.183 0.000 1.004 106 V HN 0.683 nan 8.190 nan 0.000 0.426 107 P HA -0.031 nan 4.420 nan 0.000 0.264 107 P C 0.733 178.022 177.300 -0.017 0.000 1.173 107 P CA 0.444 63.580 63.100 0.060 0.000 0.761 107 P CB 0.494 32.223 31.700 0.047 0.000 0.794 108 Q N 1.143 120.903 119.800 -0.067 0.000 2.291 108 Q HA -0.092 4.250 4.340 0.004 0.000 0.205 108 Q C 1.435 177.336 176.000 -0.165 0.000 0.970 108 Q CA 1.869 57.538 55.803 -0.223 0.000 0.876 108 Q CB -0.468 28.170 28.738 -0.166 0.000 0.935 108 Q HN 0.632 nan 8.270 nan 0.000 0.455 109 T N -2.459 112.052 114.554 -0.072 0.000 3.107 109 T HA 0.391 4.744 4.350 0.004 0.000 0.249 109 T C 0.771 175.459 174.700 -0.020 0.000 1.096 109 T CA 0.138 62.215 62.100 -0.039 0.000 1.012 109 T CB 0.152 69.016 68.868 -0.008 0.000 0.977 109 T HN 0.168 nan 8.240 nan 0.000 0.527 110 A N 2.744 125.550 122.820 -0.023 0.000 2.466 110 A HA 0.492 4.815 4.320 0.004 0.000 0.238 110 A C -2.239 175.348 177.584 0.005 0.000 1.074 110 A CA -1.364 50.677 52.037 0.007 0.000 0.774 110 A CB -0.415 18.599 19.000 0.024 0.000 1.015 110 A HN 0.238 nan 8.150 nan 0.000 0.498 111 P HA -0.050 nan 4.420 nan 0.000 0.258 111 P C 0.766 178.082 177.300 0.026 0.000 1.172 111 P CA 0.238 63.359 63.100 0.034 0.000 0.762 111 P CB 0.281 32.011 31.700 0.050 0.000 0.764 112 N N 2.069 120.778 118.700 0.016 0.000 2.149 112 N HA -0.191 4.552 4.740 0.004 0.000 0.188 112 N C 1.521 177.050 175.510 0.032 0.000 1.019 112 N CA 1.619 54.679 53.050 0.017 0.000 0.857 112 N CB -0.040 38.450 38.487 0.006 0.000 0.997 112 N HN 0.529 nan 8.380 nan 0.000 0.426 113 C N 0.602 119.919 119.300 0.028 0.000 2.446 113 C HA 0.139 4.601 4.460 0.004 0.000 0.279 113 C C 2.167 177.185 174.990 0.046 0.000 1.366 113 C CA 0.197 59.234 59.018 0.032 0.000 1.763 113 C CB -0.631 27.122 27.740 0.022 0.000 1.929 113 C HN 0.267 nan 8.230 nan 0.000 0.509 114 K N 0.899 121.326 120.400 0.045 0.000 2.296 114 K HA 0.010 4.332 4.320 0.004 0.000 0.200 114 K C 2.098 178.732 176.600 0.057 0.000 1.048 114 K CA 0.825 57.138 56.287 0.043 0.000 0.966 114 K CB -0.013 32.507 32.500 0.033 0.000 0.754 114 K HN 0.575 nan 8.250 nan 0.000 0.466 115 K N 1.130 121.573 120.400 0.072 0.000 1.975 115 K HA -0.023 4.299 4.320 0.004 0.000 0.210 115 K C 2.065 178.725 176.600 0.102 0.000 1.041 115 K CA 0.903 57.254 56.287 0.106 0.000 0.942 115 K CB -0.201 32.376 32.500 0.129 0.000 0.729 115 K HN -0.050 nan 8.250 nan 0.000 0.439 116 L N 0.938 122.212 121.223 0.086 0.000 2.089 116 L HA -0.275 4.068 4.340 0.004 0.000 0.213 116 L C 2.456 179.379 176.870 0.089 0.000 1.079 116 L CA 1.440 56.325 54.840 0.075 0.000 0.758 116 L CB -0.480 41.611 42.059 0.053 0.000 0.891 116 L HN 0.301 nan 8.230 nan 0.000 0.433 117 A N -0.505 122.380 122.820 0.107 0.000 2.015 117 A HA -0.117 4.206 4.320 0.004 0.000 0.219 117 A C 2.210 179.969 177.584 0.292 0.000 1.163 117 A CA 1.274 53.422 52.037 0.185 0.000 0.646 117 A CB -0.533 18.571 19.000 0.173 0.000 0.806 117 A HN 0.384 nan 8.150 nan 0.000 0.448 118 I N -0.398 120.265 120.570 0.155 0.000 2.286 118 I HA -0.275 3.898 4.170 0.004 0.000 0.245 118 I C 2.737 178.933 176.117 0.131 0.000 1.104 118 I CA 1.250 62.618 61.300 0.114 0.000 1.397 118 I CB -0.296 37.730 38.000 0.042 0.000 1.072 118 I HN 0.444 nan 8.210 nan 0.000 0.417 119 Q N 0.748 120.606 119.800 0.097 0.000 2.050 119 Q HA -0.165 4.177 4.340 0.004 0.000 0.202 119 Q C 2.408 178.445 176.000 0.062 0.000 0.980 119 Q CA 1.675 57.514 55.803 0.059 0.000 0.840 119 Q CB -0.428 28.336 28.738 0.044 0.000 0.898 119 Q HN 0.532 nan 8.270 nan 0.000 0.424 120 A N 0.301 123.163 122.820 0.071 0.000 2.070 120 A HA -0.158 4.165 4.320 0.004 0.000 0.220 120 A C 1.391 178.966 177.584 -0.015 0.000 1.159 120 A CA 0.943 52.989 52.037 0.016 0.000 0.656 120 A CB -0.630 18.364 19.000 -0.011 0.000 0.800 120 A HN 0.402 nan 8.150 nan 0.000 0.453 121 Y N -0.970 119.333 120.300 0.005 0.000 2.578 121 Y HA 0.252 4.804 4.550 0.004 0.000 0.297 121 Y C 1.967 177.868 175.900 0.002 0.000 1.176 121 Y CA 0.775 58.888 58.100 0.022 0.000 1.315 121 Y CB 0.239 38.718 38.460 0.032 0.000 1.031 121 Y HN 0.472 nan 8.280 nan 0.000 0.524 122 G N -0.814 108.042 108.800 0.093 0.000 2.339 122 G HA2 -0.209 3.753 3.960 0.004 0.000 0.209 122 G HA3 -0.209 3.753 3.960 0.004 0.000 0.209 122 G C 0.522 175.407 174.900 -0.026 0.000 1.015 122 G CA -0.312 44.801 45.100 0.021 0.000 0.635 122 G HN 0.524 nan 8.290 nan 0.000 0.499 123 A N 0.516 123.322 122.820 -0.023 0.000 2.346 123 A HA 0.712 5.034 4.320 0.004 0.000 0.252 123 A C 0.774 178.281 177.584 -0.128 0.000 1.089 123 A CA 0.966 52.936 52.037 -0.111 0.000 0.797 123 A CB 0.481 19.431 19.000 -0.083 0.000 1.047 123 A HN 1.032 nan 8.150 nan 0.000 0.494 124 S N 0.135 115.687 115.700 -0.246 0.000 2.499 124 S HA 0.342 4.814 4.470 0.004 0.000 0.275 124 S C -0.118 174.460 174.600 -0.037 0.000 1.257 124 S CA -0.031 58.078 58.200 -0.152 0.000 1.050 124 S CB 0.056 63.143 63.200 -0.189 0.000 0.937 124 S HN 0.521 nan 8.310 nan 0.000 0.490 125 I N 4.962 125.508 120.570 -0.039 0.000 2.336 125 I HA 0.471 4.644 4.170 0.004 0.000 0.292 125 I C -1.131 174.903 176.117 -0.138 0.000 0.991 125 I CA -0.393 60.878 61.300 -0.047 0.000 1.227 125 I CB 0.787 38.763 38.000 -0.040 0.000 1.366 125 I HN 0.272 nan 8.210 nan 0.000 0.466 126 V N 8.178 128.058 119.914 -0.057 0.000 2.443 126 V HA 0.307 4.430 4.120 0.004 0.000 0.293 126 V C -0.962 175.159 176.094 0.045 0.000 1.021 126 V CA -0.625 61.629 62.300 -0.077 0.000 0.848 126 V CB 1.247 33.083 31.823 0.023 0.000 0.998 126 V HN 0.429 nan 8.190 nan 0.000 0.424 127 Y N 3.234 123.567 120.300 0.055 0.000 2.402 127 Y HA 0.490 5.043 4.550 0.004 0.000 0.333 127 Y C 1.049 176.975 175.900 0.043 0.000 1.076 127 Y CA -0.493 57.636 58.100 0.048 0.000 1.299 127 Y CB 1.007 39.491 38.460 0.040 0.000 1.197 127 Y HN 0.763 nan 8.280 nan 0.000 0.517 128 S N 1.986 117.810 115.700 0.208 0.000 2.786 128 S HA 0.635 5.107 4.470 0.004 0.000 0.307 128 S C -0.490 174.163 174.600 0.088 0.000 1.121 128 S CA -1.106 57.167 58.200 0.121 0.000 0.975 128 S CB 1.681 64.936 63.200 0.092 0.000 1.220 128 S HN 0.445 nan 8.310 nan 0.000 0.550 129 E N 1.611 121.846 120.200 0.060 0.000 2.319 129 E HA 0.399 4.752 4.350 0.004 0.000 0.268 129 E C -2.545 174.080 176.600 0.041 0.000 1.050 129 E CA -2.725 53.700 56.400 0.042 0.000 0.878 129 E CB 0.046 29.766 29.700 0.034 0.000 1.066 129 E HN 0.446 nan 8.360 nan 0.000 0.406 130 P HA 0.086 nan 4.420 nan 0.000 0.268 130 P C -0.997 176.327 177.300 0.039 0.000 1.541 130 P CA -0.092 63.031 63.100 0.039 0.000 1.093 130 P CB -0.040 31.679 31.700 0.032 0.000 1.551 131 S N 0.803 116.526 115.700 0.039 0.000 2.580 131 S HA 0.181 4.653 4.470 0.004 0.000 0.281 131 S C 0.232 174.847 174.600 0.025 0.000 1.129 131 S CA -0.752 57.468 58.200 0.032 0.000 0.862 131 S CB 0.575 63.789 63.200 0.023 0.000 1.090 131 S HN 0.031 nan 8.310 nan 0.000 0.451 132 D N 0.983 121.400 120.400 0.028 0.000 2.322 132 D HA -0.104 4.539 4.640 0.004 0.000 0.210 132 D C 1.385 177.672 176.300 -0.020 0.000 0.983 132 D CA 1.808 55.824 54.000 0.027 0.000 0.902 132 D CB 0.219 41.042 40.800 0.038 0.000 0.905 132 D HN 0.739 nan 8.370 nan 0.000 0.483 133 E N -0.781 119.407 120.200 -0.021 0.000 2.134 133 E HA -0.046 4.306 4.350 0.004 0.000 0.194 133 E C 1.892 178.469 176.600 -0.039 0.000 0.937 133 E CA 0.359 56.740 56.400 -0.032 0.000 0.874 133 E CB -0.084 29.605 29.700 -0.019 0.000 0.853 133 E HN 0.016 nan 8.360 nan 0.000 0.471 134 S N 0.367 116.057 115.700 -0.017 0.000 2.359 134 S HA -0.197 4.275 4.470 0.004 0.000 0.223 134 S C 2.081 176.669 174.600 -0.021 0.000 1.039 134 S CA 1.570 59.766 58.200 -0.007 0.000 1.042 134 S CB -0.243 62.965 63.200 0.015 0.000 0.915 134 S HN 0.230 nan 8.310 nan 0.000 0.439 135 R N 0.706 121.189 120.500 -0.028 0.000 2.113 135 R HA -0.053 4.290 4.340 0.004 0.000 0.231 135 R C 2.258 178.409 176.300 -0.250 0.000 1.129 135 R CA 1.665 57.726 56.100 -0.066 0.000 0.915 135 R CB -0.462 29.833 30.300 -0.008 0.000 0.837 135 R HN 0.354 nan 8.270 nan 0.000 0.430 136 E N 0.201 120.177 120.200 -0.373 0.000 2.501 136 E HA -0.132 4.221 4.350 0.004 0.000 0.203 136 E C 0.476 176.972 176.600 -0.173 0.000 1.072 136 E CA 0.780 56.933 56.400 -0.411 0.000 0.885 136 E CB 0.023 29.587 29.700 -0.226 0.000 0.813 136 E HN 0.304 nan 8.360 nan 0.000 0.556 137 N N -1.531 117.104 118.700 -0.109 0.000 2.677 137 N HA -0.031 4.712 4.740 0.004 0.000 0.242 137 N C 1.603 177.099 175.510 -0.023 0.000 1.044 137 N CA 0.245 53.266 53.050 -0.050 0.000 0.934 137 N CB -0.112 38.354 38.487 -0.036 0.000 1.595 137 N HN -0.090 nan 8.380 nan 0.000 0.459 138 V N 2.104 122.011 119.914 -0.011 0.000 3.140 138 V HA -0.103 4.019 4.120 0.004 0.000 0.269 138 V C 2.140 178.249 176.094 0.025 0.000 1.149 138 V CA 1.641 63.949 62.300 0.013 0.000 1.162 138 V CB -1.050 30.793 31.823 0.034 0.000 0.756 138 V HN 0.296 nan 8.190 nan 0.000 0.523 139 A N -0.760 122.073 122.820 0.023 0.000 1.898 139 A HA -0.162 4.160 4.320 0.004 0.000 0.214 139 A C 2.114 179.725 177.584 0.044 0.000 1.183 139 A CA 1.230 53.308 52.037 0.068 0.000 0.622 139 A CB -0.293 18.779 19.000 0.121 0.000 0.824 139 A HN 0.482 nan 8.150 nan 0.000 0.444 140 Q N -0.910 118.900 119.800 0.017 0.000 2.432 140 Q HA 0.055 4.397 4.340 0.004 0.000 0.205 140 Q C 2.051 178.045 176.000 -0.010 0.000 0.945 140 Q CA 0.513 56.321 55.803 0.008 0.000 0.924 140 Q CB -0.028 28.712 28.738 0.002 0.000 1.016 140 Q HN 0.564 nan 8.270 nan 0.000 0.503 141 R N 0.162 120.654 120.500 -0.014 0.000 2.115 141 R HA -0.031 4.312 4.340 0.004 0.000 0.226 141 R C 1.508 177.778 176.300 -0.050 0.000 1.100 141 R CA 1.089 57.174 56.100 -0.024 0.000 0.980 141 R CB -0.094 30.198 30.300 -0.015 0.000 0.875 141 R HN 0.357 nan 8.270 nan 0.000 0.445 142 I N 0.274 120.808 120.570 -0.060 0.000 2.406 142 I HA -0.170 4.003 4.170 0.004 0.000 0.249 142 I C 2.349 178.371 176.117 -0.160 0.000 1.122 142 I CA 0.578 61.794 61.300 -0.141 0.000 1.431 142 I CB -0.175 37.739 38.000 -0.143 0.000 1.087 142 I HN 0.052 nan 8.210 nan 0.000 0.424 143 I N 0.682 121.207 120.570 -0.075 0.000 2.194 143 I HA -0.359 3.813 4.170 0.004 0.000 0.246 143 I C 2.618 178.701 176.117 -0.057 0.000 1.093 143 I CA 1.630 62.900 61.300 -0.049 0.000 1.355 143 I CB -0.202 37.797 38.000 -0.001 0.000 1.046 143 I HN 0.309 nan 8.210 nan 0.000 0.413 144 Q N 0.430 120.199 119.800 -0.051 0.000 2.172 144 Q HA -0.210 4.132 4.340 0.004 0.000 0.200 144 Q C 1.942 177.906 176.000 -0.059 0.000 0.964 144 Q CA 1.342 57.119 55.803 -0.043 0.000 0.855 144 Q CB 0.078 28.797 28.738 -0.032 0.000 0.918 144 Q HN 0.380 nan 8.270 nan 0.000 0.444 145 E N -1.732 118.412 120.200 -0.093 0.000 2.371 145 E HA -0.052 4.301 4.350 0.004 0.000 0.194 145 E C 0.818 177.336 176.600 -0.138 0.000 1.012 145 E CA 1.317 57.651 56.400 -0.109 0.000 0.860 145 E CB 0.438 30.058 29.700 -0.133 0.000 0.811 145 E HN 0.480 nan 8.360 nan 0.000 0.502 146 T N -4.202 110.252 114.554 -0.166 0.000 2.986 146 T HA 0.177 4.530 4.350 0.004 0.000 0.264 146 T C 0.484 175.146 174.700 -0.063 0.000 0.964 146 T CA 0.002 62.003 62.100 -0.165 0.000 0.895 146 T CB 0.188 68.814 68.868 -0.403 0.000 1.163 146 T HN 0.109 nan 8.240 nan 0.000 0.517 147 E N 0.824 120.994 120.200 -0.051 0.000 2.883 147 E HA -0.145 4.207 4.350 0.004 0.000 0.271 147 E C 0.628 177.230 176.600 0.005 0.000 1.049 147 E CA 0.214 56.604 56.400 -0.016 0.000 0.817 147 E CB -1.537 28.160 29.700 -0.005 0.000 1.407 147 E HN 0.815 nan 8.360 nan 0.000 0.434 148 G N 0.270 109.072 108.800 0.004 0.000 2.572 148 G HA2 0.439 4.401 3.960 0.004 0.000 0.261 148 G HA3 0.439 4.401 3.960 0.004 0.000 0.261 148 G C 0.292 175.220 174.900 0.045 0.000 1.197 148 G CA -0.563 44.564 45.100 0.045 0.000 0.870 148 G HN 0.128 nan 8.290 nan 0.000 0.548 149 I N -0.009 120.597 120.570 0.060 0.000 2.566 149 I HA 0.359 4.532 4.170 0.004 0.000 0.303 149 I C 0.097 176.262 176.117 0.081 0.000 0.983 149 I CA -0.884 60.452 61.300 0.060 0.000 1.235 149 I CB 1.286 39.317 38.000 0.053 0.000 1.386 149 I HN 0.295 nan 8.210 nan 0.000 0.494 150 L N 5.031 126.308 121.223 0.090 0.000 2.307 150 L HA 0.498 4.841 4.340 0.004 0.000 0.282 150 L C -0.720 176.229 176.870 0.133 0.000 1.051 150 L CA -0.336 54.579 54.840 0.125 0.000 0.804 150 L CB 1.394 43.540 42.059 0.146 0.000 1.197 150 L HN 0.348 nan 8.230 nan 0.000 0.431 151 V N 4.775 124.783 119.914 0.156 0.000 2.350 151 V HA 0.280 4.402 4.120 0.004 0.000 0.285 151 V C -0.210 175.990 176.094 0.177 0.000 1.014 151 V CA -0.617 61.790 62.300 0.178 0.000 0.831 151 V CB 0.870 32.798 31.823 0.175 0.000 1.000 151 V HN 0.685 nan 8.190 nan 0.000 0.433 152 H N 7.218 126.284 119.070 -0.007 0.000 2.620 152 H HA 0.231 4.789 4.556 0.004 0.000 0.313 152 H C -1.848 173.244 175.328 -0.393 0.000 1.075 152 H CA -1.758 54.197 56.048 -0.155 0.000 1.397 152 H CB 2.376 32.128 29.762 -0.017 0.000 1.446 152 H HN 0.340 nan 8.280 nan 0.000 0.493 153 P HA -0.205 nan 4.420 nan 0.000 0.218 153 P C 0.379 177.390 177.300 -0.481 0.000 1.150 153 P CA 1.850 64.265 63.100 -1.143 0.000 0.841 153 P CB 0.410 31.557 31.700 -0.922 0.000 0.784 154 N N -5.199 113.348 118.700 -0.255 0.000 1.885 154 N HA 0.000 4.743 4.740 0.004 0.000 0.229 154 N C 1.174 176.774 175.510 0.150 0.000 1.411 154 N CA 0.172 53.224 53.050 0.005 0.000 0.790 154 N CB -0.492 38.011 38.487 0.026 0.000 1.064 154 N HN -0.070 nan 8.380 nan 0.000 0.492 155 Q N 0.740 120.762 119.800 0.369 0.000 2.349 155 Q HA 0.110 4.453 4.340 0.004 0.000 0.209 155 Q C -0.123 175.965 176.000 0.147 0.000 0.920 155 Q CA 0.367 56.316 55.803 0.242 0.000 0.901 155 Q CB 0.111 28.913 28.738 0.107 0.000 1.021 155 Q HN 0.629 nan 8.270 nan 0.000 0.519 156 E N 3.564 123.877 120.200 0.188 0.000 2.585 156 E HA -0.062 4.290 4.350 0.004 0.000 0.252 156 E C -1.830 174.826 176.600 0.093 0.000 0.981 156 E CA -0.821 55.650 56.400 0.119 0.000 0.943 156 E CB 0.890 30.674 29.700 0.139 0.000 0.923 156 E HN -0.058 nan 8.360 nan 0.000 0.486 157 P HA 0.020 nan 4.420 nan 0.000 0.236 157 P C 0.484 177.823 177.300 0.065 0.000 1.177 157 P CA 0.857 63.998 63.100 0.068 0.000 0.773 157 P CB 0.336 32.073 31.700 0.061 0.000 0.878 158 A N 0.111 122.971 122.820 0.066 0.000 1.855 158 A HA -0.121 4.201 4.320 0.004 0.000 0.215 158 A C 2.283 179.909 177.584 0.070 0.000 1.191 158 A CA 1.704 53.779 52.037 0.063 0.000 0.613 158 A CB -1.691 17.346 19.000 0.061 0.000 0.829 158 A HN 0.018 nan 8.150 nan 0.000 0.442 159 V N 0.661 120.624 119.914 0.082 0.000 2.324 159 V HA -0.308 3.814 4.120 0.004 0.000 0.250 159 V C 2.376 178.524 176.094 0.090 0.000 1.060 159 V CA 2.207 64.562 62.300 0.092 0.000 1.042 159 V CB -0.817 31.059 31.823 0.087 0.000 0.650 159 V HN 0.593 nan 8.190 nan 0.000 0.450 160 I N 0.308 120.925 120.570 0.079 0.000 2.614 160 I HA -0.146 4.026 4.170 0.004 0.000 0.258 160 I C 2.489 178.639 176.117 0.054 0.000 1.189 160 I CA 1.185 62.527 61.300 0.071 0.000 1.462 160 I CB -0.551 37.485 38.000 0.059 0.000 1.092 160 I HN 0.273 nan 8.210 nan 0.000 0.442 161 A N 1.103 123.955 122.820 0.054 0.000 1.935 161 A HA 0.064 4.386 4.320 0.004 0.000 0.214 161 A C 2.466 180.077 177.584 0.045 0.000 1.178 161 A CA 1.208 53.269 52.037 0.040 0.000 0.640 161 A CB -1.202 17.827 19.000 0.047 0.000 0.825 161 A HN 0.401 nan 8.150 nan 0.000 0.447 162 G N -0.258 108.578 108.800 0.062 0.000 2.475 162 G HA2 -0.247 3.716 3.960 0.004 0.000 0.220 162 G HA3 -0.247 3.716 3.960 0.004 0.000 0.220 162 G C 1.440 176.392 174.900 0.087 0.000 1.125 162 G CA 1.134 46.274 45.100 0.067 0.000 0.755 162 G HN 0.580 nan 8.290 nan 0.000 0.565 163 Q N 0.136 120.001 119.800 0.108 0.000 2.402 163 Q HA 0.104 4.446 4.340 0.004 0.000 0.206 163 Q C 2.551 178.559 176.000 0.013 0.000 0.919 163 Q CA 0.813 56.692 55.803 0.126 0.000 0.923 163 Q CB -0.230 28.620 28.738 0.188 0.000 1.048 163 Q HN 0.424 nan 8.270 nan 0.000 0.515 164 G N 2.023 110.819 108.800 -0.006 0.000 2.484 164 G HA2 -0.202 3.761 3.960 0.004 0.000 0.218 164 G HA3 -0.202 3.761 3.960 0.004 0.000 0.218 164 G C 1.529 176.409 174.900 -0.033 0.000 1.130 164 G CA 1.323 46.389 45.100 -0.057 0.000 0.784 164 G HN 0.484 nan 8.290 nan 0.000 0.543 165 T N -1.007 113.559 114.554 0.021 0.000 3.163 165 T HA 0.154 4.506 4.350 0.004 0.000 0.260 165 T C 2.134 176.872 174.700 0.063 0.000 1.156 165 T CA 0.196 62.350 62.100 0.090 0.000 1.072 165 T CB -0.250 68.647 68.868 0.047 0.000 0.937 165 T HN 0.273 nan 8.240 nan 0.000 0.528 166 I N 0.966 121.547 120.570 0.018 0.000 2.353 166 I HA 0.028 4.201 4.170 0.004 0.000 0.248 166 I C 3.008 179.125 176.117 0.000 0.000 1.119 166 I CA 1.018 62.320 61.300 0.004 0.000 1.417 166 I CB -0.383 37.583 38.000 -0.057 0.000 1.078 166 I HN 0.369 nan 8.210 nan 0.000 0.421 167 A N 0.728 123.534 122.820 -0.023 0.000 1.970 167 A HA -0.018 4.304 4.320 0.004 0.000 0.216 167 A C 2.240 179.813 177.584 -0.019 0.000 1.170 167 A CA 0.871 52.883 52.037 -0.042 0.000 0.645 167 A CB -0.503 18.447 19.000 -0.083 0.000 0.816 167 A HN 0.315 nan 8.150 nan 0.000 0.447 168 L N -0.576 120.656 121.223 0.015 0.000 2.005 168 L HA -0.199 4.143 4.340 0.004 0.000 0.207 168 L C 2.550 179.450 176.870 0.049 0.000 1.072 168 L CA 1.751 56.609 54.840 0.030 0.000 0.744 168 L CB -0.750 41.340 42.059 0.052 0.000 0.895 168 L HN 0.410 nan 8.230 nan 0.000 0.433 169 E N -0.162 120.098 120.200 0.100 0.000 2.086 169 E HA -0.246 4.106 4.350 0.004 0.000 0.200 169 E C 2.222 178.849 176.600 0.046 0.000 1.012 169 E CA 1.715 58.172 56.400 0.094 0.000 0.812 169 E CB -0.294 29.474 29.700 0.114 0.000 0.743 169 E HN 0.244 nan 8.360 nan 0.000 0.453 170 V N 1.301 121.228 119.914 0.022 0.000 2.490 170 V HA -0.248 3.874 4.120 0.004 0.000 0.250 170 V C 2.246 178.320 176.094 -0.034 0.000 1.061 170 V CA 1.398 63.693 62.300 -0.009 0.000 1.064 170 V CB -0.409 31.398 31.823 -0.027 0.000 0.670 170 V HN 0.263 nan 8.190 nan 0.000 0.461 171 L N 0.029 121.237 121.223 -0.024 0.000 2.056 171 L HA -0.140 4.202 4.340 0.004 0.000 0.207 171 L C 2.479 179.331 176.870 -0.029 0.000 1.078 171 L CA 1.379 56.200 54.840 -0.032 0.000 0.749 171 L CB -0.628 41.421 42.059 -0.017 0.000 0.901 171 L HN 0.417 nan 8.230 nan 0.000 0.433 172 N N -0.058 118.637 118.700 -0.009 0.000 2.051 172 N HA -0.189 4.554 4.740 0.004 0.000 0.192 172 N C 1.807 177.313 175.510 -0.007 0.000 1.049 172 N CA 1.231 54.280 53.050 -0.002 0.000 0.845 172 N CB -0.541 37.956 38.487 0.018 0.000 1.031 172 N HN 0.353 nan 8.380 nan 0.000 0.425 173 Q N 0.263 120.066 119.800 0.006 0.000 2.133 173 Q HA -0.074 4.268 4.340 0.004 0.000 0.208 173 Q C -0.043 175.937 176.000 -0.033 0.000 0.991 173 Q CA 0.894 56.707 55.803 0.016 0.000 0.867 173 Q CB 0.091 28.857 28.738 0.046 0.000 0.911 173 Q HN 0.136 nan 8.270 nan 0.000 0.417 174 V N 2.085 121.934 119.914 -0.108 0.000 2.293 174 V HA 0.092 4.214 4.120 0.004 0.000 0.275 174 V C -1.711 174.272 176.094 -0.185 0.000 1.021 174 V CA -1.152 60.995 62.300 -0.256 0.000 0.815 174 V CB 1.042 32.569 31.823 -0.493 0.000 1.025 174 V HN 0.119 nan 8.190 nan 0.000 0.448 175 P HA -0.060 nan 4.420 nan 0.000 0.216 175 P C 0.857 178.100 177.300 -0.095 0.000 1.153 175 P CA 1.087 64.138 63.100 -0.083 0.000 0.844 175 P CB 0.507 32.178 31.700 -0.050 0.000 0.787 176 L N 0.047 121.194 121.223 -0.127 0.000 2.978 176 L HA 0.217 4.559 4.340 0.004 0.000 0.239 176 L C 0.746 177.528 176.870 -0.145 0.000 1.293 176 L CA -0.711 54.066 54.840 -0.104 0.000 1.085 176 L CB 0.342 42.361 42.059 -0.067 0.000 1.432 176 L HN -0.217 nan 8.230 nan 0.000 0.512 177 V N 0.748 120.554 119.914 -0.180 0.000 2.540 177 V HA -0.055 4.068 4.120 0.004 0.000 0.297 177 V C 0.842 176.884 176.094 -0.086 0.000 1.024 177 V CA 0.646 62.839 62.300 -0.179 0.000 1.105 177 V CB 1.086 32.802 31.823 -0.179 0.000 0.938 177 V HN 0.371 nan 8.190 nan 0.000 0.482 178 D N 4.758 125.129 120.400 -0.047 0.000 2.324 178 D HA 0.354 4.996 4.640 0.004 0.000 0.212 178 D C 0.368 176.683 176.300 0.025 0.000 0.984 178 D CA 1.313 55.314 54.000 0.002 0.000 0.885 178 D CB 0.607 41.431 40.800 0.039 0.000 0.996 178 D HN 0.765 nan 8.370 nan 0.000 0.505 179 A N 0.019 122.865 122.820 0.044 0.000 2.566 179 A HA 0.558 4.880 4.320 0.004 0.000 0.297 179 A C -1.831 175.793 177.584 0.067 0.000 1.059 179 A CA -0.589 51.499 52.037 0.084 0.000 0.691 179 A CB 0.869 20.051 19.000 0.303 0.000 1.282 179 A HN 0.013 nan 8.150 nan 0.000 0.401 180 L N 2.158 123.404 121.223 0.038 0.000 2.277 180 L HA 0.468 4.811 4.340 0.004 0.000 0.284 180 L C -0.379 176.540 176.870 0.082 0.000 1.028 180 L CA -0.277 54.576 54.840 0.022 0.000 0.835 180 L CB 1.633 43.675 42.059 -0.028 0.000 1.215 180 L HN 0.481 nan 8.230 nan 0.000 0.425 181 V N 5.185 125.141 119.914 0.071 0.000 2.385 181 V HA 0.393 4.515 4.120 0.004 0.000 0.269 181 V C -0.095 176.007 176.094 0.013 0.000 1.043 181 V CA -0.443 61.908 62.300 0.085 0.000 0.906 181 V CB 1.447 33.252 31.823 -0.030 0.000 0.995 181 V HN 0.399 nan 8.190 nan 0.000 0.467 182 V N 7.538 127.476 119.914 0.041 0.000 2.588 182 V HA 0.428 4.550 4.120 0.004 0.000 0.304 182 V C -2.526 173.576 176.094 0.013 0.000 1.042 182 V CA -2.298 59.994 62.300 -0.013 0.000 0.877 182 V CB 2.109 33.907 31.823 -0.041 0.000 0.996 182 V HN 0.666 nan 8.190 nan 0.000 0.425 183 P HA 0.201 nan 4.420 nan 0.000 0.271 183 P C -0.747 176.575 177.300 0.036 0.000 1.220 183 P CA 0.079 63.195 63.100 0.026 0.000 0.768 183 P CB 1.142 32.860 31.700 0.029 0.000 0.848 184 V N 3.645 123.597 119.914 0.063 0.000 2.448 184 V HA 0.728 4.850 4.120 0.004 0.000 0.295 184 V C 0.463 176.605 176.094 0.082 0.000 1.025 184 V CA 0.178 62.522 62.300 0.073 0.000 0.859 184 V CB 1.284 33.159 31.823 0.085 0.000 0.988 184 V HN 0.718 nan 8.190 nan 0.000 0.431 185 G N 4.298 113.151 108.800 0.089 0.000 2.560 185 G HA2 0.286 4.248 3.960 0.004 0.000 0.212 185 G HA3 0.286 4.248 3.960 0.004 0.000 0.212 185 G C 1.127 176.078 174.900 0.085 0.000 2.038 185 G CA 0.468 45.618 45.100 0.084 0.000 0.728 185 G HN 1.084 nan 8.290 nan 0.000 0.784 186 G N -0.223 108.627 108.800 0.084 0.000 2.598 186 G HA2 0.330 4.292 3.960 0.004 0.000 0.215 186 G HA3 0.330 4.292 3.960 0.004 0.000 0.215 186 G C 1.372 176.334 174.900 0.104 0.000 1.131 186 G CA 1.190 46.347 45.100 0.094 0.000 0.785 186 G HN 1.875 nan 8.290 nan 0.000 0.539 187 G N -1.049 107.808 108.800 0.096 0.000 2.176 187 G HA2 -0.173 3.789 3.960 0.004 0.000 0.253 187 G HA3 -0.173 3.789 3.960 0.004 0.000 0.253 187 G C 1.412 176.353 174.900 0.068 0.000 0.979 187 G CA 0.889 46.039 45.100 0.085 0.000 0.641 187 G HN 1.077 nan 8.290 nan 0.000 0.530 188 G N 0.428 109.280 108.800 0.085 0.000 2.491 188 G HA2 -0.166 3.797 3.960 0.004 0.000 0.218 188 G HA3 -0.166 3.797 3.960 0.004 0.000 0.218 188 G C 1.680 176.619 174.900 0.064 0.000 1.180 188 G CA 2.149 47.300 45.100 0.085 0.000 0.774 188 G HN 0.797 nan 8.290 nan 0.000 0.562 189 M N 0.005 119.643 119.600 0.065 0.000 2.066 189 M HA -0.034 4.448 4.480 0.004 0.000 0.259 189 M C 2.545 178.784 176.300 -0.103 0.000 1.074 189 M CA 1.956 57.206 55.300 -0.084 0.000 1.114 189 M CB -0.416 31.941 32.600 -0.405 0.000 1.306 189 M HN 0.079 nan 8.290 nan 0.000 0.411 190 V N 0.796 120.665 119.914 -0.075 0.000 2.469 190 V HA -0.230 3.892 4.120 0.004 0.000 0.251 190 V C 2.316 178.372 176.094 -0.064 0.000 1.064 190 V CA 2.147 64.410 62.300 -0.061 0.000 1.066 190 V CB -0.823 30.991 31.823 -0.014 0.000 0.667 190 V HN 0.656 nan 8.190 nan 0.000 0.461 191 A N -0.065 122.724 122.820 -0.052 0.000 1.840 191 A HA 0.062 4.385 4.320 0.004 0.000 0.214 191 A C 2.454 179.975 177.584 -0.106 0.000 1.198 191 A CA 1.491 53.476 52.037 -0.086 0.000 0.608 191 A CB -1.587 17.378 19.000 -0.058 0.000 0.839 191 A HN 0.640 nan 8.150 nan 0.000 0.443 192 G N -0.051 108.708 108.800 -0.068 0.000 2.550 192 G HA2 -0.279 3.683 3.960 0.004 0.000 0.222 192 G HA3 -0.279 3.683 3.960 0.004 0.000 0.222 192 G C 1.456 176.291 174.900 -0.107 0.000 1.113 192 G CA 1.352 46.410 45.100 -0.071 0.000 0.748 192 G HN 0.484 nan 8.290 nan 0.000 0.585 193 I N 0.573 121.077 120.570 -0.111 0.000 2.584 193 I HA 0.011 4.183 4.170 0.004 0.000 0.255 193 I C 3.073 179.112 176.117 -0.131 0.000 1.145 193 I CA 0.712 61.939 61.300 -0.121 0.000 1.462 193 I CB 0.011 37.943 38.000 -0.115 0.000 1.102 193 I HN 0.255 nan 8.210 nan 0.000 0.433 194 A N 0.729 123.468 122.820 -0.135 0.000 1.970 194 A HA -0.062 4.260 4.320 0.004 0.000 0.216 194 A C 2.219 179.703 177.584 -0.165 0.000 1.170 194 A CA 0.731 52.681 52.037 -0.144 0.000 0.645 194 A CB -0.345 18.562 19.000 -0.155 0.000 0.816 194 A HN 0.232 nan 8.150 nan 0.000 0.447 195 I N 0.202 120.659 120.570 -0.189 0.000 2.226 195 I HA -0.190 3.983 4.170 0.004 0.000 0.245 195 I C 2.439 178.420 176.117 -0.226 0.000 1.100 195 I CA 2.025 63.215 61.300 -0.183 0.000 1.374 195 I CB -1.377 36.525 38.000 -0.163 0.000 1.057 195 I HN 0.266 nan 8.210 nan 0.000 0.413 196 T N 1.331 115.701 114.554 -0.307 0.000 2.770 196 T HA -0.016 4.337 4.350 0.004 0.000 0.258 196 T C 2.050 176.615 174.700 -0.225 0.000 1.039 196 T CA 0.732 62.554 62.100 -0.463 0.000 1.143 196 T CB 0.016 68.642 68.868 -0.404 0.000 0.866 196 T HN 0.011 nan 8.240 nan 0.000 0.428 197 I N 1.531 122.017 120.570 -0.139 0.000 2.127 197 I HA -0.128 4.045 4.170 0.004 0.000 0.241 197 I C 2.412 178.510 176.117 -0.032 0.000 1.075 197 I CA 1.522 62.777 61.300 -0.074 0.000 1.334 197 I CB -0.938 37.015 38.000 -0.078 0.000 1.040 197 I HN 0.158 nan 8.210 nan 0.000 0.405 198 K N 0.299 120.674 120.400 -0.040 0.000 2.211 198 K HA -0.089 4.233 4.320 0.004 0.000 0.203 198 K C 2.015 178.634 176.600 0.031 0.000 1.050 198 K CA 1.082 57.358 56.287 -0.019 0.000 0.945 198 K CB -0.422 32.051 32.500 -0.046 0.000 0.732 198 K HN 0.381 nan 8.250 nan 0.000 0.451 199 T N 2.234 116.844 114.554 0.094 0.000 2.555 199 T HA -0.149 4.204 4.350 0.004 0.000 0.264 199 T C 2.015 176.782 174.700 0.112 0.000 1.083 199 T CA 1.433 63.628 62.100 0.158 0.000 1.179 199 T CB -0.344 68.762 68.868 0.396 0.000 0.863 199 T HN 0.140 nan 8.240 nan 0.000 0.412 200 L N -0.219 121.089 121.223 0.141 0.000 2.201 200 L HA 0.146 4.488 4.340 0.004 0.000 0.212 200 L C 1.101 177.994 176.870 0.039 0.000 1.105 200 L CA 0.909 55.806 54.840 0.095 0.000 0.775 200 L CB -0.091 42.041 42.059 0.122 0.000 0.913 200 L HN 0.115 nan 8.230 nan 0.000 0.440 201 K N -0.813 119.601 120.400 0.022 0.000 2.606 201 K HA 0.205 4.528 4.320 0.004 0.000 0.259 201 K C -2.348 174.244 176.600 -0.013 0.000 1.001 201 K CA -0.979 55.307 56.287 -0.000 0.000 0.881 201 K CB 2.162 34.656 32.500 -0.010 0.000 1.288 201 K HN -0.355 nan 8.250 nan 0.000 0.452 202 P HA 0.042 nan 4.420 nan 0.000 0.264 202 P C 0.441 177.720 177.300 -0.036 0.000 1.259 202 P CA 0.119 63.203 63.100 -0.027 0.000 0.841 202 P CB 0.525 32.214 31.700 -0.017 0.000 1.232 203 S N -1.359 114.323 115.700 -0.030 0.000 2.562 203 S HA 0.050 4.523 4.470 0.004 0.000 0.221 203 S C 0.920 175.496 174.600 -0.039 0.000 0.975 203 S CA -0.049 58.133 58.200 -0.030 0.000 0.918 203 S CB -1.023 62.165 63.200 -0.019 0.000 0.772 203 S HN -0.104 nan 8.310 nan 0.000 0.531 204 V N 4.245 124.131 119.914 -0.047 0.000 2.370 204 V HA 0.159 4.281 4.120 0.004 0.000 0.257 204 V C 0.395 176.430 176.094 -0.099 0.000 1.064 204 V CA -0.533 61.732 62.300 -0.058 0.000 0.975 204 V CB -0.231 31.560 31.823 -0.053 0.000 1.067 204 V HN 0.318 nan 8.190 nan 0.000 0.485 205 K N 3.507 123.825 120.400 -0.136 0.000 2.527 205 K HA 0.156 4.478 4.320 0.004 0.000 0.278 205 K C -0.313 176.108 176.600 -0.298 0.000 0.981 205 K CA 0.030 56.135 56.287 -0.305 0.000 1.009 205 K CB 1.030 33.226 32.500 -0.507 0.000 0.895 205 K HN 0.382 nan 8.250 nan 0.000 0.493 206 V N 4.710 124.422 119.914 -0.336 0.000 2.325 206 V HA 0.181 4.304 4.120 0.004 0.000 0.280 206 V C -0.953 175.036 176.094 -0.176 0.000 1.016 206 V CA -0.840 61.347 62.300 -0.188 0.000 0.818 206 V CB 0.071 31.824 31.823 -0.116 0.000 1.019 206 V HN 0.487 nan 8.190 nan 0.000 0.434 207 Y N 2.523 122.910 120.300 0.145 0.000 2.334 207 Y HA 0.734 5.286 4.550 0.004 0.000 0.328 207 Y C 0.615 176.632 175.900 0.195 0.000 1.130 207 Y CA -0.553 57.701 58.100 0.257 0.000 1.163 207 Y CB 1.586 40.314 38.460 0.446 0.000 1.207 207 Y HN 0.651 nan 8.280 nan 0.000 0.471 208 A N 1.842 124.891 122.820 0.383 0.000 2.312 208 A HA 0.910 5.232 4.320 0.004 0.000 0.328 208 A C -0.847 176.910 177.584 0.288 0.000 1.158 208 A CA -0.399 51.787 52.037 0.248 0.000 0.821 208 A CB 0.548 19.655 19.000 0.177 0.000 1.170 208 A HN 0.841 nan 8.150 nan 0.000 0.490 209 A N 1.384 124.315 122.820 0.186 0.000 2.393 209 A HA 0.804 5.127 4.320 0.004 0.000 0.306 209 A C -0.616 177.028 177.584 0.100 0.000 1.050 209 A CA -0.401 51.729 52.037 0.154 0.000 0.724 209 A CB 1.292 20.344 19.000 0.086 0.000 1.248 209 A HN 0.940 nan 8.150 nan 0.000 0.424 210 E N 2.267 122.519 120.200 0.086 0.000 2.378 210 E HA 0.445 4.797 4.350 0.004 0.000 0.283 210 E C -3.093 173.530 176.600 0.038 0.000 0.979 210 E CA -1.812 54.628 56.400 0.066 0.000 0.795 210 E CB 2.753 32.506 29.700 0.089 0.000 1.221 210 E HN 0.427 nan 8.360 nan 0.000 0.428 211 P HA 0.112 nan 4.420 nan 0.000 0.275 211 P C 0.181 177.481 177.300 0.001 0.000 1.228 211 P CA -0.111 62.989 63.100 0.000 0.000 0.786 211 P CB 1.179 32.876 31.700 -0.005 0.000 0.927 212 S N 1.391 117.079 115.700 -0.020 0.000 2.399 212 S HA -0.135 4.337 4.470 0.004 0.000 0.231 212 S C 1.401 175.999 174.600 -0.002 0.000 1.022 212 S CA 1.334 59.520 58.200 -0.023 0.000 0.983 212 S CB -0.795 62.379 63.200 -0.043 0.000 0.803 212 S HN 0.535 nan 8.310 nan 0.000 0.480 213 N N 1.363 120.060 118.700 -0.005 0.000 2.573 213 N HA 0.087 4.829 4.740 0.004 0.000 0.187 213 N C 0.339 175.863 175.510 0.022 0.000 1.107 213 N CA 0.646 53.699 53.050 0.005 0.000 0.918 213 N CB -0.015 38.469 38.487 -0.005 0.000 0.966 213 N HN 0.369 nan 8.380 nan 0.000 0.448 214 A N 0.688 123.525 122.820 0.027 0.000 3.234 214 A HA 0.145 4.467 4.320 0.004 0.000 0.247 214 A C -0.382 177.233 177.584 0.051 0.000 0.938 214 A CA -0.625 51.435 52.037 0.039 0.000 1.039 214 A CB -0.097 18.926 19.000 0.038 0.000 1.197 214 A HN 0.108 nan 8.150 nan 0.000 0.498 215 D N 0.217 120.653 120.400 0.060 0.000 2.706 215 D HA -0.053 4.589 4.640 0.004 0.000 0.236 215 D C 0.624 176.981 176.300 0.095 0.000 1.231 215 D CA 0.252 54.310 54.000 0.097 0.000 0.828 215 D CB -0.164 40.712 40.800 0.128 0.000 1.015 215 D HN 0.573 nan 8.370 nan 0.000 0.484 216 D N -0.581 119.848 120.400 0.049 0.000 2.190 216 D HA -0.259 4.384 4.640 0.004 0.000 0.200 216 D C 1.582 177.884 176.300 0.003 0.000 0.992 216 D CA 0.513 54.515 54.000 0.004 0.000 0.854 216 D CB -0.680 40.114 40.800 -0.010 0.000 0.936 216 D HN 0.333 nan 8.370 nan 0.000 0.462 217 C N -0.415 118.926 119.300 0.068 0.000 2.475 217 C HA -0.080 4.383 4.460 0.004 0.000 0.279 217 C C 2.574 177.639 174.990 0.125 0.000 1.322 217 C CA 0.437 59.517 59.018 0.103 0.000 1.734 217 C CB -1.684 26.138 27.740 0.138 0.000 2.005 217 C HN 0.414 nan 8.230 nan 0.000 0.495 218 Y N 1.379 121.688 120.300 0.015 0.000 2.184 218 Y HA -0.090 4.463 4.550 0.004 0.000 0.290 218 Y C 2.510 178.397 175.900 -0.021 0.000 1.129 218 Y CA 1.904 60.001 58.100 -0.005 0.000 1.144 218 Y CB -0.617 37.827 38.460 -0.026 0.000 0.995 218 Y HN 0.281 nan 8.280 nan 0.000 0.513 219 Q N 0.127 119.824 119.800 -0.171 0.000 2.061 219 Q HA -0.174 4.168 4.340 0.004 0.000 0.204 219 Q C 2.471 178.305 176.000 -0.276 0.000 0.984 219 Q CA 1.839 57.487 55.803 -0.258 0.000 0.846 219 Q CB -0.827 27.847 28.738 -0.108 0.000 0.902 219 Q HN 0.469 nan 8.270 nan 0.000 0.421 220 S N 0.956 116.506 115.700 -0.250 0.000 2.374 220 S HA -0.134 4.338 4.470 0.004 0.000 0.227 220 S C 1.806 176.287 174.600 -0.199 0.000 1.037 220 S CA 1.151 59.118 58.200 -0.387 0.000 1.024 220 S CB -0.016 62.826 63.200 -0.596 0.000 0.861 220 S HN 0.281 nan 8.310 nan 0.000 0.456 221 K N 1.135 121.508 120.400 -0.044 0.000 2.057 221 K HA 0.073 4.395 4.320 0.004 0.000 0.206 221 K C 2.145 178.695 176.600 -0.084 0.000 1.050 221 K CA 0.595 56.919 56.287 0.061 0.000 0.935 221 K CB -0.830 31.701 32.500 0.052 0.000 0.715 221 K HN 0.335 nan 8.250 nan 0.000 0.439 222 L N 1.543 122.585 121.223 -0.301 0.000 1.990 222 L HA -0.240 4.103 4.340 0.004 0.000 0.213 222 L C 2.320 179.097 176.870 -0.155 0.000 1.072 222 L CA 1.719 56.378 54.840 -0.301 0.000 0.755 222 L CB -0.133 41.616 42.059 -0.517 0.000 0.889 222 L HN 0.164 nan 8.230 nan 0.000 0.432 223 K N -0.901 119.404 120.400 -0.158 0.000 2.288 223 K HA -0.014 4.308 4.320 0.004 0.000 0.201 223 K C 1.213 177.786 176.600 -0.044 0.000 1.048 223 K CA 0.748 56.971 56.287 -0.107 0.000 0.956 223 K CB 0.048 32.464 32.500 -0.140 0.000 0.746 223 K HN 0.633 nan 8.250 nan 0.000 0.461 224 G N 2.284 111.092 108.800 0.013 0.000 2.159 224 G HA2 -0.274 3.688 3.960 0.004 0.000 0.256 224 G HA3 -0.274 3.688 3.960 0.004 0.000 0.256 224 G C -0.171 174.868 174.900 0.231 0.000 0.977 224 G CA 0.721 45.911 45.100 0.151 0.000 0.652 224 G HN 0.475 nan 8.290 nan 0.000 0.531 225 E N -0.739 119.444 120.200 -0.027 0.000 2.412 225 E HA 0.555 4.907 4.350 0.004 0.000 0.279 225 E C -0.654 175.518 176.600 -0.713 0.000 0.984 225 E CA -1.307 54.997 56.400 -0.161 0.000 0.788 225 E CB 1.067 30.730 29.700 -0.063 0.000 1.277 225 E HN 0.700 nan 8.360 nan 0.000 0.455 226 L N 1.866 122.536 121.223 -0.921 0.000 2.562 226 L HA 0.219 4.561 4.340 0.004 0.000 0.271 226 L C -0.750 175.825 176.870 -0.491 0.000 1.167 226 L CA 1.047 55.303 54.840 -0.974 0.000 0.917 226 L CB 0.149 41.794 42.059 -0.690 0.000 1.187 226 L HN 0.605 nan 8.230 nan 0.000 0.482 227 T N 7.044 121.337 114.554 -0.436 0.000 3.410 227 T HA 0.344 4.696 4.350 0.004 0.000 0.328 227 T C -2.535 172.058 174.700 -0.178 0.000 1.567 227 T CA -0.784 61.160 62.100 -0.259 0.000 1.626 227 T CB 0.461 69.185 68.868 -0.239 0.000 0.939 227 T HN 0.511 nan 8.240 nan 0.000 0.656 228 P HA 0.161 nan 4.420 nan 0.000 0.272 228 P C -0.425 176.837 177.300 -0.064 0.000 1.240 228 P CA -0.571 62.478 63.100 -0.085 0.000 0.791 228 P CB 0.721 32.379 31.700 -0.071 0.000 0.978 229 N N 1.362 120.042 118.700 -0.032 0.000 2.483 229 N HA 0.043 4.785 4.740 0.004 0.000 0.264 229 N C 0.889 176.367 175.510 -0.053 0.000 1.197 229 N CA 0.073 53.111 53.050 -0.019 0.000 0.927 229 N CB 0.582 39.078 38.487 0.016 0.000 1.065 229 N HN 0.431 nan 8.380 nan 0.000 0.461 230 L N 1.175 122.333 121.223 -0.108 0.000 2.638 230 L HA 0.140 4.482 4.340 0.004 0.000 0.232 230 L C 0.285 176.948 176.870 -0.345 0.000 1.099 230 L CA 0.243 54.955 54.840 -0.212 0.000 0.883 230 L CB 0.050 41.952 42.059 -0.262 0.000 1.136 230 L HN 0.438 nan 8.230 nan 0.000 0.492 231 H N 0.452 119.519 119.070 -0.005 0.000 2.499 231 H HA 0.348 4.907 4.556 0.004 0.000 0.340 231 H C -2.187 173.143 175.328 0.004 0.000 1.148 231 H CA -2.425 53.623 56.048 -0.001 0.000 1.215 231 H CB 1.187 30.948 29.762 -0.001 0.000 1.529 231 H HN -0.199 nan 8.280 nan 0.000 0.510 232 P HA 0.121 nan 4.420 nan 0.000 0.271 232 P C -2.442 174.901 177.300 0.073 0.000 1.226 232 P CA -1.110 62.036 63.100 0.077 0.000 0.765 232 P CB -0.187 31.550 31.700 0.062 0.000 0.835 233 P HA 0.137 nan 4.420 nan 0.000 0.271 233 P C -0.415 176.906 177.300 0.034 0.000 1.216 233 P CA 0.179 63.307 63.100 0.046 0.000 0.776 233 P CB 0.546 32.271 31.700 0.042 0.000 0.881 234 E N 1.408 121.622 120.200 0.022 0.000 2.073 234 E HA 0.433 4.785 4.350 0.004 0.000 0.269 234 E C -0.414 176.189 176.600 0.005 0.000 0.917 234 E CA -0.061 56.347 56.400 0.014 0.000 0.757 234 E CB 1.428 31.131 29.700 0.006 0.000 1.111 234 E HN 0.276 nan 8.360 nan 0.000 0.410 235 T N 1.664 116.223 114.554 0.008 0.000 2.957 235 T HA 0.297 4.650 4.350 0.004 0.000 0.336 235 T C 0.377 175.079 174.700 0.004 0.000 1.462 235 T CA -0.564 61.533 62.100 -0.005 0.000 1.073 235 T CB 1.072 69.940 68.868 0.001 0.000 1.319 235 T HN 0.407 nan 8.240 nan 0.000 0.485 236 I N 3.098 123.653 120.570 -0.026 0.000 2.928 236 I HA 0.363 4.536 4.170 0.004 0.000 0.266 236 I C 1.542 177.683 176.117 0.040 0.000 1.234 236 I CA 0.526 61.824 61.300 -0.004 0.000 1.483 236 I CB -0.044 37.864 38.000 -0.153 0.000 1.097 236 I HN 0.735 nan 8.210 nan 0.000 0.455 237 A N 0.877 123.707 122.820 0.015 0.000 3.037 237 A HA 0.078 4.401 4.320 0.004 0.000 0.272 237 A C 1.130 178.746 177.584 0.053 0.000 1.723 237 A CA 0.171 52.229 52.037 0.035 0.000 1.413 237 A CB -0.961 18.048 19.000 0.015 0.000 1.112 237 A HN 0.603 nan 8.150 nan 0.000 0.606 238 D N 0.919 121.361 120.400 0.071 0.000 2.221 238 D HA -0.114 4.529 4.640 0.004 0.000 0.204 238 D C 1.320 177.657 176.300 0.061 0.000 0.982 238 D CA 1.539 55.579 54.000 0.067 0.000 0.857 238 D CB 0.025 40.871 40.800 0.078 0.000 0.934 238 D HN 0.375 nan 8.370 nan 0.000 0.475 239 G N -0.105 108.734 108.800 0.066 0.000 2.939 239 G HA2 0.090 4.052 3.960 0.004 0.000 0.210 239 G HA3 0.090 4.052 3.960 0.004 0.000 0.210 239 G C 1.021 175.963 174.900 0.070 0.000 1.160 239 G CA 0.431 45.570 45.100 0.065 0.000 0.770 239 G HN 0.438 nan 8.290 nan 0.000 0.543 240 V N -2.800 117.154 119.914 0.066 0.000 2.940 240 V HA 0.437 4.560 4.120 0.004 0.000 0.366 240 V C 1.317 177.446 176.094 0.057 0.000 1.353 240 V CA -0.488 61.852 62.300 0.067 0.000 1.232 240 V CB 0.251 32.114 31.823 0.067 0.000 1.278 240 V HN 0.112 nan 8.190 nan 0.000 0.546 241 K N 0.605 121.038 120.400 0.054 0.000 2.296 241 K HA 0.190 4.512 4.320 0.004 0.000 0.200 241 K C 0.965 177.597 176.600 0.054 0.000 1.048 241 K CA 0.359 56.677 56.287 0.051 0.000 0.966 241 K CB 0.144 32.673 32.500 0.049 0.000 0.754 241 K HN 0.525 nan 8.250 nan 0.000 0.466 242 S N 1.044 116.779 115.700 0.058 0.000 2.576 242 S HA 0.109 4.581 4.470 0.004 0.000 0.276 242 S C 0.050 174.688 174.600 0.064 0.000 1.339 242 S CA -0.449 57.790 58.200 0.065 0.000 1.039 242 S CB 1.316 64.555 63.200 0.065 0.000 0.902 242 S HN 0.071 nan 8.310 nan 0.000 0.516 243 S N 1.942 117.679 115.700 0.062 0.000 2.601 243 S HA 0.376 4.848 4.470 0.004 0.000 0.271 243 S C 0.613 175.256 174.600 0.073 0.000 1.305 243 S CA -0.791 57.439 58.200 0.051 0.000 1.022 243 S CB 0.262 63.477 63.200 0.025 0.000 0.940 243 S HN 0.645 nan 8.310 nan 0.000 0.525 244 I N 0.104 120.716 120.570 0.070 0.000 2.754 244 I HA 0.632 4.804 4.170 0.004 0.000 0.285 244 I C 0.657 176.833 176.117 0.098 0.000 1.166 244 I CA -0.324 61.039 61.300 0.104 0.000 1.417 244 I CB -0.006 38.078 38.000 0.138 0.000 1.382 244 I HN 0.562 nan 8.210 nan 0.000 0.588 245 G N 4.273 113.154 108.800 0.135 0.000 2.938 245 G HA2 0.484 4.446 3.960 0.004 0.000 0.258 245 G HA3 0.484 4.446 3.960 0.004 0.000 0.258 245 G C 0.319 175.318 174.900 0.166 0.000 1.356 245 G CA -0.986 44.186 45.100 0.119 0.000 1.052 245 G HN 0.742 nan 8.290 nan 0.000 0.550 246 L N -0.176 121.126 121.223 0.131 0.000 2.072 246 L HA -0.059 4.283 4.340 0.004 0.000 0.205 246 L C 2.691 179.665 176.870 0.174 0.000 1.079 246 L CA 0.775 55.715 54.840 0.167 0.000 0.752 246 L CB -0.232 41.890 42.059 0.105 0.000 0.906 246 L HN 0.394 nan 8.230 nan 0.000 0.436 247 N N -0.345 118.430 118.700 0.123 0.000 2.069 247 N HA -0.182 4.560 4.740 0.004 0.000 0.191 247 N C 1.875 177.453 175.510 0.112 0.000 1.031 247 N CA 2.143 55.260 53.050 0.111 0.000 0.852 247 N CB -0.801 37.738 38.487 0.087 0.000 1.018 247 N HN 0.431 nan 8.380 nan 0.000 0.423 248 T N -2.699 111.929 114.554 0.123 0.000 3.054 248 T HA -0.056 4.297 4.350 0.004 0.000 0.259 248 T C 1.656 176.426 174.700 0.117 0.000 1.092 248 T CA 0.006 62.161 62.100 0.092 0.000 1.121 248 T CB -0.444 68.481 68.868 0.095 0.000 0.912 248 T HN 0.464 nan 8.240 nan 0.000 0.489 249 W N 3.040 124.355 121.300 0.026 0.000 2.335 249 W HA -0.069 4.593 4.660 0.004 0.000 0.311 249 W C -1.723 174.811 176.519 0.025 0.000 1.213 249 W CA 1.072 58.430 57.345 0.021 0.000 1.274 249 W CB -1.308 28.166 29.460 0.023 0.000 1.148 249 W HN 0.277 nan 8.180 nan 0.000 0.498 250 P HA -0.237 nan 4.420 nan 0.000 0.215 250 P C 1.765 178.808 177.300 -0.429 0.000 1.157 250 P CA 2.537 65.323 63.100 -0.523 0.000 0.874 250 P CB -0.393 31.302 31.700 -0.007 0.000 0.790 251 I N -1.161 119.171 120.570 -0.396 0.000 2.127 251 I HA -0.250 3.923 4.170 0.004 0.000 0.241 251 I C 2.348 178.252 176.117 -0.354 0.000 1.075 251 I CA 1.577 62.556 61.300 -0.534 0.000 1.334 251 I CB -0.800 36.910 38.000 -0.483 0.000 1.040 251 I HN -0.135 nan 8.210 nan 0.000 0.405 252 I N 0.317 120.731 120.570 -0.259 0.000 2.264 252 I HA -0.297 3.875 4.170 0.004 0.000 0.248 252 I C 2.813 178.786 176.117 -0.240 0.000 1.111 252 I CA 1.312 62.526 61.300 -0.144 0.000 1.382 252 I CB -0.524 37.518 38.000 0.071 0.000 1.060 252 I HN 0.247 nan 8.210 nan 0.000 0.418 253 R N 0.919 121.044 120.500 -0.624 0.000 2.075 253 R HA -0.169 4.173 4.340 0.004 0.000 0.232 253 R C 1.606 177.716 176.300 -0.317 0.000 1.126 253 R CA 1.888 57.569 56.100 -0.699 0.000 0.963 253 R CB -0.006 29.479 30.300 -1.359 0.000 0.858 253 R HN 0.359 nan 8.270 nan 0.000 0.435 254 D N -0.368 119.863 120.400 -0.282 0.000 2.338 254 D HA -0.003 4.639 4.640 0.004 0.000 0.224 254 D C 1.829 178.055 176.300 -0.123 0.000 0.967 254 D CA 0.817 54.728 54.000 -0.148 0.000 0.896 254 D CB 0.289 41.050 40.800 -0.065 0.000 1.028 254 D HN 0.265 nan 8.370 nan 0.000 0.493 255 L N 0.566 121.688 121.223 -0.167 0.000 2.515 255 L HA 0.163 4.505 4.340 0.004 0.000 0.223 255 L C 0.597 177.395 176.870 -0.120 0.000 1.079 255 L CA 0.071 54.825 54.840 -0.142 0.000 0.857 255 L CB 0.670 42.617 42.059 -0.187 0.000 1.050 255 L HN -0.254 nan 8.230 nan 0.000 0.476 256 V N 1.048 120.897 119.914 -0.108 0.000 2.555 256 V HA -0.028 4.094 4.120 0.004 0.000 0.286 256 V C 0.541 176.603 176.094 -0.053 0.000 1.044 256 V CA 0.227 62.488 62.300 -0.065 0.000 1.026 256 V CB 1.417 33.232 31.823 -0.013 0.000 0.981 256 V HN 0.178 nan 8.190 nan 0.000 0.480 257 D N 1.691 122.040 120.400 -0.085 0.000 2.213 257 D HA 0.064 4.707 4.640 0.004 0.000 0.205 257 D C 0.393 176.709 176.300 0.027 0.000 0.961 257 D CA 1.105 55.050 54.000 -0.091 0.000 0.853 257 D CB 0.300 40.935 40.800 -0.275 0.000 0.967 257 D HN 0.635 nan 8.370 nan 0.000 0.496 258 D N -1.610 118.866 120.400 0.127 0.000 2.710 258 D HA 0.229 4.871 4.640 0.004 0.000 0.276 258 D C -1.695 174.693 176.300 0.146 0.000 1.267 258 D CA -0.519 53.564 54.000 0.138 0.000 0.772 258 D CB 1.842 42.739 40.800 0.162 0.000 1.299 258 D HN -0.292 nan 8.370 nan 0.000 0.421 259 V N 1.659 121.558 119.914 -0.024 0.000 2.709 259 V HA 0.598 4.720 4.120 0.004 0.000 0.308 259 V C -0.868 175.100 176.094 -0.209 0.000 1.062 259 V CA -0.619 61.721 62.300 0.067 0.000 0.901 259 V CB 1.699 33.643 31.823 0.201 0.000 1.003 259 V HN 0.383 nan 8.190 nan 0.000 0.425 260 F N 2.203 122.233 119.950 0.134 0.000 2.477 260 F HA 0.609 5.139 4.527 0.005 0.000 0.335 260 F C 0.559 176.341 175.800 -0.029 0.000 1.130 260 F CA -0.536 57.495 58.000 0.052 0.000 0.948 260 F CB 2.271 41.352 39.000 0.135 0.000 1.154 260 F HN 0.528 nan 8.300 nan 0.000 0.439 261 T N 0.870 115.422 114.554 -0.002 0.000 2.895 261 T HA 0.843 5.195 4.350 0.004 0.000 0.283 261 T C -0.665 174.020 174.700 -0.025 0.000 1.014 261 T CA -0.697 61.374 62.100 -0.048 0.000 1.037 261 T CB 1.571 70.335 68.868 -0.174 0.000 1.006 261 T HN 0.572 nan 8.240 nan 0.000 0.468 262 V N -0.141 119.760 119.914 -0.021 0.000 2.925 262 V HA 0.828 4.951 4.120 0.004 0.000 0.311 262 V C 0.353 176.421 176.094 -0.044 0.000 1.104 262 V CA -0.900 61.384 62.300 -0.026 0.000 0.954 262 V CB 1.149 32.959 31.823 -0.021 0.000 1.022 262 V HN 1.243 nan 8.190 nan 0.000 0.427 263 T N -0.579 113.944 114.554 -0.052 0.000 2.828 263 T HA 0.308 4.660 4.350 0.004 0.000 0.290 263 T C 0.894 175.546 174.700 -0.080 0.000 1.019 263 T CA -0.096 61.968 62.100 -0.061 0.000 1.031 263 T CB 1.024 69.856 68.868 -0.061 0.000 1.001 263 T HN 0.759 nan 8.240 nan 0.000 0.531 264 E N 0.960 121.105 120.200 -0.092 0.000 2.147 264 E HA -0.185 4.168 4.350 0.004 0.000 0.199 264 E C 1.622 178.120 176.600 -0.172 0.000 1.005 264 E CA 1.606 57.924 56.400 -0.137 0.000 0.810 264 E CB -0.329 29.291 29.700 -0.133 0.000 0.736 264 E HN 0.694 nan 8.360 nan 0.000 0.460 265 D N 0.346 120.670 120.400 -0.126 0.000 2.183 265 D HA -0.081 4.562 4.640 0.004 0.000 0.203 265 D C 1.833 178.090 176.300 -0.073 0.000 0.969 265 D CA 0.633 54.566 54.000 -0.112 0.000 0.842 265 D CB -0.089 40.661 40.800 -0.084 0.000 0.957 265 D HN 0.337 nan 8.370 nan 0.000 0.484 266 E N 0.181 120.342 120.200 -0.064 0.000 2.077 266 E HA -0.118 4.235 4.350 0.004 0.000 0.193 266 E C 2.250 178.830 176.600 -0.033 0.000 0.989 266 E CA 0.562 56.949 56.400 -0.022 0.000 0.800 266 E CB -0.009 29.671 29.700 -0.033 0.000 0.746 266 E HN 0.318 nan 8.360 nan 0.000 0.452 267 I N 1.291 121.801 120.570 -0.101 0.000 2.179 267 I HA -0.280 3.892 4.170 0.004 0.000 0.242 267 I C 2.371 178.349 176.117 -0.230 0.000 1.088 267 I CA 1.251 62.463 61.300 -0.147 0.000 1.357 267 I CB -0.204 37.701 38.000 -0.158 0.000 1.051 267 I HN -0.002 nan 8.210 nan 0.000 0.409 268 K N -0.092 120.120 120.400 -0.313 0.000 2.057 268 K HA -0.245 4.077 4.320 0.004 0.000 0.207 268 K C 2.251 178.737 176.600 -0.191 0.000 1.049 268 K CA 1.751 57.772 56.287 -0.442 0.000 0.931 268 K CB -0.378 31.774 32.500 -0.579 0.000 0.714 268 K HN 0.253 nan 8.250 nan 0.000 0.440 269 Y N 1.100 121.287 120.300 -0.189 0.000 2.181 269 Y HA -0.217 4.335 4.550 0.004 0.000 0.288 269 Y C 2.075 177.891 175.900 -0.140 0.000 1.146 269 Y CA 1.471 59.499 58.100 -0.120 0.000 1.164 269 Y CB -0.253 38.152 38.460 -0.093 0.000 0.982 269 Y HN 0.029 nan 8.280 nan 0.000 0.515 270 A N -1.342 121.341 122.820 -0.227 0.000 1.970 270 A HA -0.047 4.276 4.320 0.004 0.000 0.216 270 A C 2.145 179.508 177.584 -0.369 0.000 1.170 270 A CA 1.652 53.510 52.037 -0.299 0.000 0.645 270 A CB -1.009 17.913 19.000 -0.131 0.000 0.816 270 A HN 0.458 nan 8.150 nan 0.000 0.447 271 T N -0.391 113.911 114.554 -0.420 0.000 2.904 271 T HA -0.119 4.233 4.350 0.004 0.000 0.267 271 T C 1.987 176.083 174.700 -1.006 0.000 1.059 271 T CA 1.506 63.204 62.100 -0.670 0.000 1.137 271 T CB -0.126 68.352 68.868 -0.649 0.000 0.879 271 T HN 0.567 nan 8.240 nan 0.000 0.467 272 Q N -0.216 119.200 119.800 -0.640 0.000 2.230 272 Q HA 0.060 4.402 4.340 0.004 0.000 0.202 272 Q C 2.056 177.914 176.000 -0.236 0.000 0.963 272 Q CA 0.586 56.190 55.803 -0.333 0.000 0.866 272 Q CB -0.096 28.625 28.738 -0.029 0.000 0.931 272 Q HN 0.291 nan 8.270 nan 0.000 0.452 273 L N -0.530 120.460 121.223 -0.388 0.000 2.109 273 L HA -0.116 4.227 4.340 0.004 0.000 0.207 273 L C 1.948 178.678 176.870 -0.234 0.000 1.086 273 L CA 1.216 55.854 54.840 -0.336 0.000 0.760 273 L CB -0.196 41.582 42.059 -0.468 0.000 0.910 273 L HN 0.020 nan 8.230 nan 0.000 0.437 274 V N -1.929 117.816 119.914 -0.281 0.000 2.548 274 V HA -0.210 3.912 4.120 0.004 0.000 0.249 274 V C 2.143 178.210 176.094 -0.046 0.000 1.055 274 V CA 1.077 63.236 62.300 -0.234 0.000 1.065 274 V CB -0.600 31.057 31.823 -0.276 0.000 0.681 274 V HN 0.476 nan 8.190 nan 0.000 0.462 275 W N 0.831 122.076 121.300 -0.091 0.000 2.380 275 W HA -0.036 4.626 4.660 0.003 0.000 0.317 275 W C 2.518 178.995 176.519 -0.069 0.000 1.196 275 W CA 0.999 58.306 57.345 -0.064 0.000 1.307 275 W CB -1.053 28.385 29.460 -0.036 0.000 1.157 275 W HN 0.315 nan 8.180 nan 0.000 0.483 276 E N -0.283 120.029 120.200 0.186 0.000 2.072 276 E HA -0.157 4.196 4.350 0.004 0.000 0.190 276 E C 2.201 178.811 176.600 0.017 0.000 0.982 276 E CA 1.015 57.464 56.400 0.083 0.000 0.803 276 E CB 0.009 29.743 29.700 0.058 0.000 0.755 276 E HN -0.008 nan 8.360 nan 0.000 0.453 277 R N -0.296 120.187 120.500 -0.029 0.000 2.156 277 R HA 0.187 4.529 4.340 0.004 0.000 0.207 277 R C 1.930 178.187 176.300 -0.073 0.000 1.040 277 R CA 0.704 56.770 56.100 -0.056 0.000 1.013 277 R CB -0.177 30.072 30.300 -0.085 0.000 0.931 277 R HN 0.226 nan 8.270 nan 0.000 0.465 278 M N 0.814 120.356 119.600 -0.097 0.000 2.492 278 M HA 0.111 4.593 4.480 0.004 0.000 0.255 278 M C -0.216 176.059 176.300 -0.041 0.000 1.139 278 M CA 0.223 55.450 55.300 -0.122 0.000 1.096 278 M CB 0.396 32.839 32.600 -0.262 0.000 1.360 278 M HN -0.132 nan 8.290 nan 0.000 0.480 279 K N 0.755 121.161 120.400 0.009 0.000 3.160 279 K HA -0.146 4.177 4.320 0.004 0.000 0.280 279 K C -0.772 175.875 176.600 0.077 0.000 1.154 279 K CA 0.721 57.035 56.287 0.045 0.000 0.822 279 K CB -2.840 29.674 32.500 0.022 0.000 1.239 279 K HN 0.407 nan 8.250 nan 0.000 0.489 280 L N 0.774 122.051 121.223 0.090 0.000 2.282 280 L HA 0.315 4.658 4.340 0.004 0.000 0.288 280 L C 0.751 177.753 176.870 0.221 0.000 1.033 280 L CA -1.024 53.884 54.840 0.112 0.000 0.807 280 L CB 0.897 42.951 42.059 -0.007 0.000 1.209 280 L HN -0.049 nan 8.230 nan 0.000 0.423 281 L N 6.223 127.557 121.223 0.185 0.000 2.423 281 L HA 0.309 4.652 4.340 0.004 0.000 0.249 281 L C 0.169 177.198 176.870 0.265 0.000 1.276 281 L CA 0.048 55.005 54.840 0.195 0.000 1.199 281 L CB -0.438 41.644 42.059 0.038 0.000 1.407 281 L HN 0.400 nan 8.230 nan 0.000 0.410 282 I N -0.202 120.599 120.570 0.385 0.000 2.581 282 I HA 0.352 4.524 4.170 0.004 0.000 0.288 282 I C 0.405 176.751 176.117 0.382 0.000 1.047 282 I CA -0.663 60.789 61.300 0.254 0.000 1.374 282 I CB 0.671 38.723 38.000 0.087 0.000 1.423 282 I HN 0.539 nan 8.210 nan 0.000 0.549 283 E N 4.895 125.240 120.200 0.241 0.000 2.404 283 E HA 0.173 4.526 4.350 0.004 0.000 0.261 283 E C -2.115 174.600 176.600 0.192 0.000 1.074 283 E CA -1.509 55.039 56.400 0.248 0.000 0.917 283 E CB 0.107 29.908 29.700 0.167 0.000 0.965 283 E HN 0.452 nan 8.360 nan 0.000 0.433 284 P HA -0.152 nan 4.420 nan 0.000 0.219 284 P C 0.951 178.271 177.300 0.034 0.000 1.146 284 P CA 1.249 64.411 63.100 0.103 0.000 0.808 284 P CB 0.059 31.880 31.700 0.202 0.000 0.779 285 T N -0.813 113.784 114.554 0.071 0.000 2.833 285 T HA -0.116 4.236 4.350 0.004 0.000 0.269 285 T C 1.817 176.545 174.700 0.046 0.000 1.054 285 T CA 1.540 63.674 62.100 0.058 0.000 1.135 285 T CB -0.687 68.231 68.868 0.084 0.000 0.869 285 T HN 0.103 nan 8.240 nan 0.000 0.466 286 A N 0.941 123.790 122.820 0.049 0.000 2.119 286 A HA 0.339 4.661 4.320 0.004 0.000 0.216 286 A C 2.433 180.012 177.584 -0.010 0.000 1.152 286 A CA 1.121 53.179 52.037 0.035 0.000 0.708 286 A CB -0.725 18.306 19.000 0.051 0.000 0.805 286 A HN 0.497 nan 8.150 nan 0.000 0.460 287 G N -0.694 108.074 108.800 -0.054 0.000 2.650 287 G HA2 0.088 4.050 3.960 0.004 0.000 0.214 287 G HA3 0.088 4.050 3.960 0.004 0.000 0.214 287 G C 1.306 176.157 174.900 -0.082 0.000 1.136 287 G CA 0.903 45.939 45.100 -0.107 0.000 0.789 287 G HN 0.251 nan 8.290 nan 0.000 0.536 288 V N 1.817 121.699 119.914 -0.052 0.000 2.255 288 V HA -0.143 3.979 4.120 0.004 0.000 0.247 288 V C 3.168 179.236 176.094 -0.044 0.000 1.051 288 V CA 2.135 64.412 62.300 -0.039 0.000 1.018 288 V CB -1.159 30.659 31.823 -0.009 0.000 0.641 288 V HN 0.392 nan 8.190 nan 0.000 0.445 289 G N -0.057 108.720 108.800 -0.038 0.000 2.513 289 G HA2 -0.316 3.647 3.960 0.004 0.000 0.219 289 G HA3 -0.316 3.647 3.960 0.004 0.000 0.219 289 G C 1.593 176.413 174.900 -0.133 0.000 1.160 289 G CA 1.495 46.554 45.100 -0.068 0.000 0.767 289 G HN 0.451 nan 8.290 nan 0.000 0.571 290 L N 1.262 122.432 121.223 -0.089 0.000 2.072 290 L HA 0.268 4.610 4.340 0.004 0.000 0.205 290 L C 3.116 179.902 176.870 -0.140 0.000 1.079 290 L CA 2.006 56.788 54.840 -0.097 0.000 0.752 290 L CB -0.870 41.198 42.059 0.014 0.000 0.906 290 L HN 0.254 nan 8.230 nan 0.000 0.436 291 A N -0.076 122.682 122.820 -0.104 0.000 1.903 291 A HA -0.276 4.047 4.320 0.004 0.000 0.219 291 A C 2.476 179.987 177.584 -0.123 0.000 1.191 291 A CA 2.432 54.421 52.037 -0.081 0.000 0.638 291 A CB -1.370 17.592 19.000 -0.064 0.000 0.823 291 A HN 0.611 nan 8.150 nan 0.000 0.451 292 A N -1.004 121.719 122.820 -0.162 0.000 1.933 292 A HA 0.015 4.337 4.320 0.004 0.000 0.218 292 A C 2.181 179.424 177.584 -0.568 0.000 1.175 292 A CA 1.833 53.736 52.037 -0.223 0.000 0.628 292 A CB -0.782 18.131 19.000 -0.145 0.000 0.814 292 A HN 0.477 nan 8.150 nan 0.000 0.444 293 V N -0.318 119.152 119.914 -0.740 0.000 2.719 293 V HA -0.075 4.048 4.120 0.004 0.000 0.252 293 V C 1.965 177.711 176.094 -0.581 0.000 1.065 293 V CA 1.288 62.867 62.300 -1.201 0.000 1.086 293 V CB -0.441 30.842 31.823 -0.900 0.000 0.700 293 V HN 0.543 nan 8.190 nan 0.000 0.467 294 L N 0.577 121.628 121.223 -0.288 0.000 2.611 294 L HA 0.175 4.518 4.340 0.004 0.000 0.229 294 L C 1.172 178.011 176.870 -0.052 0.000 1.137 294 L CA -0.079 54.697 54.840 -0.107 0.000 0.901 294 L CB -0.159 41.892 42.059 -0.014 0.000 1.098 294 L HN 0.407 nan 8.230 nan 0.000 0.456 295 S N -1.607 114.055 115.700 -0.062 0.000 2.592 295 S HA 0.044 4.516 4.470 0.004 0.000 0.271 295 S C 0.909 175.548 174.600 0.065 0.000 1.326 295 S CA -0.535 57.674 58.200 0.016 0.000 1.024 295 S CB 1.735 64.969 63.200 0.056 0.000 0.921 295 S HN 0.126 nan 8.310 nan 0.000 0.527 296 Q N 0.697 120.535 119.800 0.064 0.000 2.152 296 Q HA -0.245 4.097 4.340 0.004 0.000 0.206 296 Q C 1.807 177.880 176.000 0.122 0.000 0.985 296 Q CA 2.213 58.058 55.803 0.070 0.000 0.863 296 Q CB -0.687 28.082 28.738 0.052 0.000 0.904 296 Q HN 0.956 nan 8.270 nan 0.000 0.422 297 H N -1.638 117.486 119.070 0.090 0.000 2.495 297 H HA -0.084 4.474 4.556 0.004 0.000 0.287 297 H C 1.167 176.612 175.328 0.194 0.000 1.033 297 H CA 0.999 57.140 56.048 0.155 0.000 1.307 297 H CB 0.047 29.939 29.762 0.217 0.000 1.401 297 H HN 0.379 nan 8.280 nan 0.000 0.555 298 F N 1.377 121.280 119.950 -0.079 0.000 2.512 298 F HA -0.008 4.521 4.527 0.004 0.000 0.296 298 F C 2.276 177.939 175.800 -0.228 0.000 1.110 298 F CA 0.401 58.191 58.000 -0.349 0.000 1.446 298 F CB 0.172 38.827 39.000 -0.576 0.000 1.092 298 F HN 0.097 nan 8.300 nan 0.000 0.554 299 Q N -0.556 119.251 119.800 0.011 0.000 2.561 299 Q HA -0.112 4.230 4.340 0.004 0.000 0.217 299 Q C 1.349 177.297 176.000 -0.087 0.000 0.980 299 Q CA 1.447 57.240 55.803 -0.017 0.000 0.927 299 Q CB -0.470 28.273 28.738 0.007 0.000 0.980 299 Q HN 0.459 nan 8.270 nan 0.000 0.525 300 T N -4.136 110.318 114.554 -0.166 0.000 3.132 300 T HA 0.251 4.604 4.350 0.004 0.000 0.274 300 T C 0.417 174.981 174.700 -0.228 0.000 1.011 300 T CA -0.354 61.645 62.100 -0.168 0.000 0.899 300 T CB 0.193 68.972 68.868 -0.148 0.000 1.089 300 T HN -0.169 nan 8.240 nan 0.000 0.543 301 V N 2.762 122.453 119.914 -0.371 0.000 2.637 301 V HA 0.325 4.447 4.120 0.004 0.000 0.296 301 V C 1.051 177.016 176.094 -0.215 0.000 1.046 301 V CA -0.551 61.505 62.300 -0.407 0.000 1.066 301 V CB 1.111 32.359 31.823 -0.957 0.000 0.968 301 V HN 0.630 nan 8.190 nan 0.000 0.483 302 S N 6.175 121.808 115.700 -0.112 0.000 2.784 302 S HA 0.019 4.491 4.470 0.004 0.000 0.322 302 S C -1.260 173.317 174.600 -0.039 0.000 1.234 302 S CA -0.622 57.547 58.200 -0.052 0.000 1.064 302 S CB 0.380 63.571 63.200 -0.015 0.000 0.787 302 S HN 0.666 nan 8.310 nan 0.000 0.506 303 P HA -0.051 nan 4.420 nan 0.000 0.229 303 P C 1.024 178.329 177.300 0.009 0.000 1.150 303 P CA 0.539 63.635 63.100 -0.007 0.000 0.765 303 P CB 0.145 31.842 31.700 -0.006 0.000 0.783 304 E N -0.397 119.809 120.200 0.009 0.000 2.047 304 E HA -0.056 4.296 4.350 0.004 0.000 0.191 304 E C 0.689 177.308 176.600 0.032 0.000 0.987 304 E CA 0.692 57.102 56.400 0.018 0.000 0.799 304 E CB -0.863 28.845 29.700 0.013 0.000 0.752 304 E HN 0.085 nan 8.360 nan 0.000 0.449 305 V N 2.944 122.883 119.914 0.041 0.000 2.400 305 V HA -0.048 4.074 4.120 0.004 0.000 0.263 305 V C 1.243 177.387 176.094 0.085 0.000 1.026 305 V CA 0.591 62.936 62.300 0.075 0.000 1.077 305 V CB 0.356 32.249 31.823 0.118 0.000 1.054 305 V HN 0.079 nan 8.190 nan 0.000 0.477 306 K N 3.438 123.887 120.400 0.082 0.000 2.344 306 K HA 0.226 4.548 4.320 0.004 0.000 0.200 306 K C 0.962 177.634 176.600 0.120 0.000 1.132 306 K CA 0.501 56.841 56.287 0.089 0.000 0.935 306 K CB 0.357 32.901 32.500 0.073 0.000 1.089 306 K HN 0.596 nan 8.250 nan 0.000 0.496 307 N N 1.551 120.316 118.700 0.109 0.000 3.124 307 N HA 0.164 4.906 4.740 0.004 0.000 0.284 307 N C -1.056 174.511 175.510 0.094 0.000 1.209 307 N CA -0.052 53.072 53.050 0.124 0.000 1.149 307 N CB 0.289 38.770 38.487 -0.009 0.000 1.434 307 N HN 0.103 nan 8.380 nan 0.000 0.529 308 I N 1.288 121.941 120.570 0.138 0.000 2.301 308 I HA 0.086 4.258 4.170 0.004 0.000 0.292 308 I C 0.468 176.600 176.117 0.025 0.000 1.046 308 I CA -0.505 60.838 61.300 0.071 0.000 1.282 308 I CB 0.830 38.856 38.000 0.044 0.000 1.409 308 I HN 0.338 nan 8.210 nan 0.000 0.484 309 C N 8.580 127.872 119.300 -0.013 0.000 2.373 309 C HA 0.489 4.952 4.460 0.004 0.000 0.354 309 C C 0.275 175.185 174.990 -0.133 0.000 1.249 309 C CA -0.601 58.382 59.018 -0.059 0.000 1.784 309 C CB -1.268 26.440 27.740 -0.052 0.000 2.408 309 C HN 0.629 nan 8.230 nan 0.000 0.542 310 I N 6.906 127.308 120.570 -0.280 0.000 2.315 310 I HA 0.232 4.404 4.170 0.004 0.000 0.291 310 I C 0.041 176.087 176.117 -0.118 0.000 1.006 310 I CA -0.324 60.831 61.300 -0.243 0.000 1.265 310 I CB 1.492 39.259 38.000 -0.388 0.000 1.387 310 I HN 0.319 nan 8.210 nan 0.000 0.475 311 V N 7.863 127.735 119.914 -0.071 0.000 2.397 311 V HA 0.096 4.218 4.120 0.004 0.000 0.262 311 V C 0.432 176.522 176.094 -0.005 0.000 1.047 311 V CA -0.234 62.038 62.300 -0.046 0.000 1.003 311 V CB 0.134 31.895 31.823 -0.104 0.000 1.037 311 V HN 0.463 nan 8.190 nan 0.000 0.480 312 L N 5.413 126.658 121.223 0.036 0.000 2.363 312 L HA 0.188 4.530 4.340 0.004 0.000 0.286 312 L C 1.442 178.332 176.870 0.035 0.000 1.106 312 L CA -0.028 54.834 54.840 0.036 0.000 0.859 312 L CB 0.842 42.910 42.059 0.015 0.000 1.223 312 L HN 0.818 nan 8.230 nan 0.000 0.446 313 S N 0.778 116.528 115.700 0.084 0.000 2.478 313 S HA 0.230 4.702 4.470 0.004 0.000 0.222 313 S C 0.814 175.565 174.600 0.252 0.000 1.008 313 S CA 0.187 58.514 58.200 0.210 0.000 0.928 313 S CB 0.487 63.843 63.200 0.260 0.000 0.781 313 S HN 0.675 nan 8.310 nan 0.000 0.518 314 G N -1.017 107.866 108.800 0.139 0.000 2.677 314 G HA2 0.524 4.487 3.960 0.004 0.000 0.291 314 G HA3 0.524 4.487 3.960 0.004 0.000 0.291 314 G C -0.406 174.543 174.900 0.083 0.000 1.435 314 G CA -0.255 44.907 45.100 0.103 0.000 0.826 314 G HN 0.404 nan 8.290 nan 0.000 0.491 315 G N -0.334 108.514 108.800 0.081 0.000 4.552 315 G HA2 0.220 4.183 3.960 0.004 0.000 0.281 315 G HA3 0.220 4.183 3.960 0.004 0.000 0.281 315 G C -0.167 174.786 174.900 0.089 0.000 1.037 315 G CA -0.347 44.812 45.100 0.099 0.000 0.806 315 G HN 0.344 nan 8.290 nan 0.000 0.495 316 N N 1.485 120.232 118.700 0.077 0.000 3.188 316 N HA 0.228 4.971 4.740 0.004 0.000 0.279 316 N C -0.757 174.796 175.510 0.072 0.000 1.213 316 N CA 0.114 53.200 53.050 0.060 0.000 1.138 316 N CB 1.789 40.297 38.487 0.036 0.000 1.417 316 N HN 0.177 nan 8.380 nan 0.000 0.526 317 V N 0.828 120.786 119.914 0.075 0.000 2.604 317 V HA 0.334 4.456 4.120 0.004 0.000 0.305 317 V C -0.986 175.119 176.094 0.018 0.000 1.043 317 V CA -1.021 61.328 62.300 0.081 0.000 0.888 317 V CB 1.613 33.529 31.823 0.155 0.000 0.995 317 V HN 0.299 nan 8.190 nan 0.000 0.429 318 D N 6.275 126.681 120.400 0.010 0.000 2.401 318 D HA 0.169 4.812 4.640 0.004 0.000 0.254 318 D C 0.850 177.097 176.300 -0.089 0.000 1.192 318 D CA 0.102 54.085 54.000 -0.028 0.000 0.885 318 D CB 0.814 41.605 40.800 -0.015 0.000 1.147 318 D HN 0.483 nan 8.370 nan 0.000 0.478 319 L N 1.918 123.076 121.223 -0.108 0.000 2.693 319 L HA 0.050 4.393 4.340 0.004 0.000 0.242 319 L C 0.115 176.877 176.870 -0.180 0.000 1.157 319 L CA 0.548 55.288 54.840 -0.165 0.000 0.929 319 L CB -0.530 41.446 42.059 -0.139 0.000 1.103 319 L HN 0.415 nan 8.230 nan 0.000 0.430 320 T N -1.665 112.794 114.554 -0.159 0.000 3.201 320 T HA 0.221 4.573 4.350 0.004 0.000 0.338 320 T C 0.088 174.687 174.700 -0.167 0.000 1.095 320 T CA -0.303 61.700 62.100 -0.163 0.000 1.426 320 T CB 1.161 69.963 68.868 -0.112 0.000 0.956 320 T HN -0.037 nan 8.240 nan 0.000 0.551 321 S N 1.133 116.677 115.700 -0.260 0.000 2.666 321 S HA 0.461 4.933 4.470 0.004 0.000 0.279 321 S C 1.445 175.821 174.600 -0.374 0.000 1.149 321 S CA -0.850 57.172 58.200 -0.296 0.000 1.020 321 S CB 0.591 63.523 63.200 -0.448 0.000 1.127 321 S HN 0.546 nan 8.310 nan 0.000 0.537 322 L N 2.026 122.973 121.223 -0.460 0.000 2.642 322 L HA -0.067 4.276 4.340 0.004 0.000 0.236 322 L C 1.198 177.799 176.870 -0.449 0.000 1.169 322 L CA 0.748 55.406 54.840 -0.304 0.000 0.851 322 L CB -0.805 41.312 42.059 0.097 0.000 0.968 322 L HN 1.004 nan 8.230 nan 0.000 0.453 323 S N -2.500 112.759 115.700 -0.735 0.000 3.419 323 S HA -0.228 4.244 4.470 0.004 0.000 0.350 323 S C 0.312 174.782 174.600 -0.216 0.000 1.128 323 S CA 0.823 58.737 58.200 -0.478 0.000 0.999 323 S CB -2.654 60.403 63.200 -0.239 0.000 0.923 323 S HN 0.599 nan 8.310 nan 0.000 0.522 324 W N 0.000 121.366 121.300 0.110 0.000 2.388 324 W HA 0.000 4.662 4.660 0.004 0.000 0.303 324 W CA 0.000 57.398 57.345 0.088 0.000 1.226 324 W CB 0.000 29.504 29.460 0.074 0.000 1.126 324 W HN 0.000 nan 8.180 nan 0.000 0.535