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 2xrx_1_O DATA FIRST_RESID 18 DATA SEQUENCE NWTPEAIRGL VDQEKGLLDP RIYADQSLYE LELERVFGRS WLLLGHESHV DATA SEQUENCE PETGDFLATY MGEDPVVMVR QKDKSIKVFL NQCRHRGMRI CRSDAGNAKA DATA SEQUENCE FTCSYHGWAY DIAGKLVNVP FEKEAXXXXX XXXXXFDKAE WGPLQARVAT DATA SEQUENCE YKGLVFANWD VQAPDLETYL GDARPYMDVM LDRTPAGTVA IGGMQKWVIP DATA SEQUENCE CNWKFAAEQF CSDMYHAGTT THLSGILAGI PPEMDLSQAQ IPTKGNQFRA DATA SEQUENCE AWGGHGSGWY VDEPGSLLAV MGPKVTQYWT EGPAAELAEQ RLGHTGMPVR DATA SEQUENCE RMVGQHMTIF PTCSFLPTFN NIRIWHPRGP NEIEVWAFTL VDADAPAEIK DATA SEQUENCE EEYRRHNIRN FSAGGVFEQD DGENWVEIQK GLRGYKAKSQ PLNAQMGLGR DATA SEQUENCE SQTGHPDFPG NVGYVYAEEA ARGMYHHWMR MMSEPSWATL KP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 18 N HA 0.000 nan 4.740 nan 0.000 0.220 18 N C 0.000 175.417 175.510 -0.155 0.000 1.280 18 N CA 0.000 52.976 53.050 -0.124 0.000 0.885 18 N CB 0.000 38.471 38.487 -0.026 0.000 1.341 19 W N 2.750 124.046 121.300 -0.008 0.000 2.446 19 W HA 0.236 4.896 4.660 0.000 0.000 0.316 19 W C 0.880 177.379 176.519 -0.033 0.000 1.376 19 W CA -0.164 57.170 57.345 -0.018 0.000 1.300 19 W CB 0.525 29.973 29.460 -0.021 0.000 1.351 19 W HN 0.420 nan 8.180 nan 0.000 0.530 20 T N 1.330 115.989 114.554 0.175 0.000 2.899 20 T HA 0.228 4.578 4.350 0.000 0.000 0.284 20 T C -1.774 172.980 174.700 0.090 0.000 1.004 20 T CA -1.717 60.438 62.100 0.093 0.000 1.043 20 T CB 1.471 70.365 68.868 0.043 0.000 1.013 20 T HN 0.095 nan 8.240 nan 0.000 0.518 21 P HA -0.101 nan 4.420 nan 0.000 0.216 21 P C 1.455 178.754 177.300 -0.001 0.000 1.150 21 P CA 0.983 64.074 63.100 -0.015 0.000 0.843 21 P CB 0.127 31.806 31.700 -0.035 0.000 0.787 22 E N -0.488 119.724 120.200 0.019 0.000 2.077 22 E HA -0.189 4.162 4.350 0.000 0.000 0.193 22 E C 1.973 178.609 176.600 0.060 0.000 0.989 22 E CA 1.172 57.587 56.400 0.026 0.000 0.800 22 E CB -0.472 29.241 29.700 0.022 0.000 0.746 22 E HN 0.068 nan 8.360 nan 0.000 0.452 23 A N 0.796 123.684 122.820 0.112 0.000 1.933 23 A HA -0.161 4.159 4.320 0.000 0.000 0.218 23 A C 2.100 179.830 177.584 0.243 0.000 1.175 23 A CA 1.215 53.383 52.037 0.218 0.000 0.628 23 A CB -0.522 18.664 19.000 0.310 0.000 0.814 23 A HN 0.298 nan 8.150 nan 0.000 0.444 24 I N -1.171 119.481 120.570 0.137 0.000 2.353 24 I HA -0.197 3.973 4.170 0.000 0.000 0.248 24 I C 2.680 178.763 176.117 -0.056 0.000 1.119 24 I CA 0.936 62.209 61.300 -0.044 0.000 1.417 24 I CB -0.293 37.603 38.000 -0.172 0.000 1.078 24 I HN 0.251 nan 8.210 nan 0.000 0.421 25 R N 0.648 121.127 120.500 -0.034 0.000 2.120 25 R HA -0.094 4.246 4.340 0.000 0.000 0.234 25 R C 2.164 178.468 176.300 0.006 0.000 1.123 25 R CA 1.381 57.461 56.100 -0.034 0.000 0.975 25 R CB -0.542 29.742 30.300 -0.028 0.000 0.866 25 R HN 0.418 nan 8.270 nan 0.000 0.446 26 G N 0.110 108.929 108.800 0.033 0.000 2.920 26 G HA2 -0.055 3.906 3.960 0.000 0.000 0.208 26 G HA3 -0.055 3.906 3.960 0.000 0.000 0.208 26 G C 1.223 176.148 174.900 0.042 0.000 1.159 26 G CA -0.102 45.024 45.100 0.043 0.000 0.784 26 G HN 0.135 nan 8.290 nan 0.000 0.535 27 L N -0.215 121.031 121.223 0.037 0.000 2.270 27 L HA 0.167 4.507 4.340 0.000 0.000 0.210 27 L C 0.318 177.171 176.870 -0.029 0.000 1.104 27 L CA 0.303 55.150 54.840 0.011 0.000 0.804 27 L CB 0.175 42.242 42.059 0.013 0.000 0.937 27 L HN -0.044 nan 8.230 nan 0.000 0.450 28 V N -0.636 119.281 119.914 0.005 0.000 2.656 28 V HA 0.316 4.436 4.120 0.000 0.000 0.307 28 V C -1.047 175.058 176.094 0.019 0.000 1.051 28 V CA -0.777 61.519 62.300 -0.007 0.000 0.893 28 V CB 2.353 34.212 31.823 0.060 0.000 0.999 28 V HN -0.062 nan 8.190 nan 0.000 0.426 29 D N 2.971 123.371 120.400 -0.000 0.000 2.454 29 D HA 0.243 4.883 4.640 0.000 0.000 0.247 29 D C 0.641 176.946 176.300 0.008 0.000 1.129 29 D CA -0.249 53.757 54.000 0.011 0.000 0.877 29 D CB 2.134 42.930 40.800 -0.006 0.000 1.082 29 D HN 0.668 nan 8.370 nan 0.000 0.537 30 Q N 2.635 122.452 119.800 0.027 0.000 2.050 30 Q HA -0.173 4.167 4.340 0.000 0.000 0.202 30 Q C 1.449 177.424 176.000 -0.041 0.000 0.980 30 Q CA 1.607 57.399 55.803 -0.018 0.000 0.840 30 Q CB 0.373 29.054 28.738 -0.094 0.000 0.898 30 Q HN 0.490 nan 8.270 nan 0.000 0.424 31 E N -0.121 120.059 120.200 -0.034 0.000 2.318 31 E HA -0.094 4.256 4.350 0.000 0.000 0.193 31 E C 1.415 178.001 176.600 -0.024 0.000 0.998 31 E CA 0.633 57.013 56.400 -0.033 0.000 0.859 31 E CB -0.011 29.671 29.700 -0.030 0.000 0.812 31 E HN 0.355 nan 8.360 nan 0.000 0.492 32 K N 0.488 120.877 120.400 -0.019 0.000 2.305 32 K HA 0.086 4.407 4.320 0.000 0.000 0.199 32 K C 0.756 177.342 176.600 -0.023 0.000 1.047 32 K CA 0.599 56.876 56.287 -0.018 0.000 0.976 32 K CB 0.145 32.636 32.500 -0.015 0.000 0.765 32 K HN 0.277 nan 8.250 nan 0.000 0.474 33 G N 2.104 110.888 108.800 -0.026 0.000 2.289 33 G HA2 -0.235 3.725 3.960 0.000 0.000 0.280 33 G HA3 -0.235 3.725 3.960 0.000 0.000 0.280 33 G C -0.353 174.521 174.900 -0.043 0.000 1.089 33 G CA -0.091 44.990 45.100 -0.031 0.000 0.939 33 G HN 0.112 nan 8.290 nan 0.000 0.499 34 L N -0.825 120.367 121.223 -0.051 0.000 2.342 34 L HA 0.825 5.166 4.340 0.000 0.000 0.271 34 L C 0.341 177.141 176.870 -0.116 0.000 1.008 34 L CA -1.195 53.604 54.840 -0.068 0.000 0.818 34 L CB 2.061 44.092 42.059 -0.047 0.000 1.296 34 L HN 0.093 nan 8.230 nan 0.000 0.427 35 L N 1.623 122.754 121.223 -0.152 0.000 2.406 35 L HA 0.387 4.727 4.340 0.000 0.000 0.272 35 L C -0.739 176.020 176.870 -0.185 0.000 0.980 35 L CA -0.599 54.089 54.840 -0.254 0.000 0.831 35 L CB 2.177 43.986 42.059 -0.416 0.000 1.253 35 L HN 0.518 nan 8.230 nan 0.000 0.406 36 D N 5.559 125.846 120.400 -0.189 0.000 2.358 36 D HA 0.103 4.743 4.640 0.000 0.000 0.258 36 D C -1.587 174.614 176.300 -0.166 0.000 1.223 36 D CA -1.344 52.581 54.000 -0.126 0.000 0.886 36 D CB 1.817 42.571 40.800 -0.077 0.000 1.120 36 D HN 0.274 nan 8.370 nan 0.000 0.482 37 P HA -0.034 nan 4.420 nan 0.000 0.234 37 P C 1.030 178.362 177.300 0.053 0.000 1.167 37 P CA 0.411 63.557 63.100 0.077 0.000 0.763 37 P CB 0.320 32.080 31.700 0.100 0.000 0.835 38 R N 0.340 120.830 120.500 -0.016 0.000 2.148 38 R HA -0.032 4.308 4.340 0.000 0.000 0.227 38 R C 2.450 178.697 176.300 -0.087 0.000 1.103 38 R CA 1.048 57.161 56.100 0.022 0.000 0.983 38 R CB -0.917 29.452 30.300 0.115 0.000 0.874 38 R HN 0.328 nan 8.270 nan 0.000 0.451 39 I N -2.313 118.065 120.570 -0.319 0.000 2.423 39 I HA -0.269 3.902 4.170 0.000 0.000 0.254 39 I C 1.076 176.839 176.117 -0.590 0.000 1.151 39 I CA 1.568 62.541 61.300 -0.545 0.000 1.421 39 I CB -0.371 37.029 38.000 -1.000 0.000 1.079 39 I HN 0.055 nan 8.210 nan 0.000 0.431 40 Y N 0.963 121.089 120.300 -0.291 0.000 2.510 40 Y HA 0.386 4.937 4.550 0.000 0.000 0.273 40 Y C 2.499 178.352 175.900 -0.078 0.000 1.119 40 Y CA 0.417 58.347 58.100 -0.282 0.000 1.286 40 Y CB 0.050 38.334 38.460 -0.293 0.000 1.061 40 Y HN 0.231 nan 8.280 nan 0.000 0.542 41 A N -0.820 122.066 122.820 0.109 0.000 2.074 41 A HA 0.078 4.398 4.320 0.000 0.000 0.200 41 A C -0.001 177.655 177.584 0.121 0.000 1.335 41 A CA -0.129 51.980 52.037 0.119 0.000 0.922 41 A CB -0.175 18.901 19.000 0.127 0.000 0.972 41 A HN 0.213 nan 8.150 nan 0.000 0.475 42 D N -0.124 120.356 120.400 0.134 0.000 2.450 42 D HA 0.190 4.830 4.640 0.000 0.000 0.247 42 D C 1.073 177.503 176.300 0.217 0.000 1.162 42 D CA 0.220 54.339 54.000 0.199 0.000 0.879 42 D CB 0.924 41.882 40.800 0.264 0.000 1.163 42 D HN 0.246 nan 8.370 nan 0.000 0.472 43 Q N 1.976 121.904 119.800 0.214 0.000 2.123 43 Q HA -0.102 4.239 4.340 0.000 0.000 0.199 43 Q C 1.598 177.763 176.000 0.274 0.000 0.966 43 Q CA 1.453 57.387 55.803 0.218 0.000 0.845 43 Q CB -0.019 28.814 28.738 0.158 0.000 0.907 43 Q HN 0.501 nan 8.270 nan 0.000 0.439 44 S N 0.031 115.909 115.700 0.296 0.000 2.383 44 S HA -0.059 4.411 4.470 0.000 0.000 0.227 44 S C 1.758 176.514 174.600 0.260 0.000 1.026 44 S CA 1.024 59.419 58.200 0.326 0.000 0.981 44 S CB -0.260 63.223 63.200 0.471 0.000 0.818 44 S HN 0.375 nan 8.310 nan 0.000 0.472 45 L N -0.195 121.136 121.223 0.181 0.000 2.093 45 L HA -0.114 4.226 4.340 0.000 0.000 0.208 45 L C 2.348 179.306 176.870 0.147 0.000 1.085 45 L CA 1.394 56.215 54.840 -0.031 0.000 0.755 45 L CB -0.481 41.489 42.059 -0.149 0.000 0.904 45 L HN 0.356 nan 8.230 nan 0.000 0.435 46 Y N 1.167 121.554 120.300 0.146 0.000 2.181 46 Y HA -0.267 4.283 4.550 0.000 0.000 0.288 46 Y C 2.419 178.423 175.900 0.173 0.000 1.146 46 Y CA 1.755 59.981 58.100 0.211 0.000 1.164 46 Y CB -0.092 38.483 38.460 0.191 0.000 0.982 46 Y HN 0.165 nan 8.280 nan 0.000 0.515 47 E N -0.224 120.046 120.200 0.117 0.000 2.085 47 E HA -0.210 4.141 4.350 0.000 0.000 0.194 47 E C 2.130 178.700 176.600 -0.049 0.000 0.994 47 E CA 1.153 57.558 56.400 0.009 0.000 0.801 47 E CB -0.213 29.552 29.700 0.107 0.000 0.743 47 E HN 0.352 nan 8.360 nan 0.000 0.453 48 L N 1.232 122.445 121.223 -0.016 0.000 2.046 48 L HA -0.204 4.137 4.340 0.000 0.000 0.208 48 L C 2.144 178.956 176.870 -0.095 0.000 1.077 48 L CA 1.772 56.573 54.840 -0.065 0.000 0.747 48 L CB -0.936 41.061 42.059 -0.103 0.000 0.896 48 L HN 0.235 nan 8.230 nan 0.000 0.432 49 E N -0.316 119.853 120.200 -0.051 0.000 2.058 49 E HA -0.247 4.103 4.350 0.000 0.000 0.194 49 E C 2.336 178.969 176.600 0.055 0.000 0.997 49 E CA 0.999 57.421 56.400 0.037 0.000 0.801 49 E CB -0.129 29.765 29.700 0.323 0.000 0.746 49 E HN 0.440 nan 8.360 nan 0.000 0.450 50 L N 0.682 121.867 121.223 -0.064 0.000 2.083 50 L HA -0.213 4.127 4.340 0.000 0.000 0.209 50 L C 2.645 179.521 176.870 0.010 0.000 1.083 50 L CA 1.228 56.052 54.840 -0.027 0.000 0.752 50 L CB -0.352 41.586 42.059 -0.202 0.000 0.899 50 L HN 0.228 nan 8.230 nan 0.000 0.433 51 E N -0.036 120.141 120.200 -0.039 0.000 2.030 51 E HA -0.138 4.212 4.350 0.000 0.000 0.189 51 E C 2.309 178.879 176.600 -0.051 0.000 0.974 51 E CA 0.513 56.887 56.400 -0.042 0.000 0.807 51 E CB 0.244 29.909 29.700 -0.059 0.000 0.771 51 E HN 0.279 nan 8.360 nan 0.000 0.451 52 R N 0.124 120.562 120.500 -0.102 0.000 2.173 52 R HA 0.060 4.400 4.340 0.000 0.000 0.208 52 R C 2.156 178.353 176.300 -0.172 0.000 1.035 52 R CA 0.486 56.485 56.100 -0.168 0.000 1.004 52 R CB -0.017 30.135 30.300 -0.247 0.000 0.917 52 R HN 0.185 nan 8.270 nan 0.000 0.462 53 V N -0.247 119.569 119.914 -0.163 0.000 2.502 53 V HA -0.000 4.120 4.120 0.000 0.000 0.234 53 V C 1.878 177.813 176.094 -0.265 0.000 1.072 53 V CA 1.030 63.182 62.300 -0.247 0.000 1.094 53 V CB -0.495 31.096 31.823 -0.387 0.000 0.761 53 V HN -0.015 nan 8.190 nan 0.000 0.489 54 F N 1.624 121.514 119.950 -0.099 0.000 2.259 54 F HA 0.087 4.614 4.527 0.001 0.000 0.298 54 F C 2.346 178.171 175.800 0.041 0.000 1.088 54 F CA 1.299 59.247 58.000 -0.088 0.000 1.358 54 F CB -0.819 38.085 39.000 -0.159 0.000 1.040 54 F HN 0.259 nan 8.300 nan 0.000 0.505 55 G N 0.316 109.245 108.800 0.215 0.000 2.679 55 G HA2 -0.122 3.839 3.960 0.000 0.000 0.212 55 G HA3 -0.122 3.839 3.960 0.000 0.000 0.212 55 G C 1.230 176.281 174.900 0.252 0.000 1.137 55 G CA 0.363 45.612 45.100 0.247 0.000 0.787 55 G HN 0.476 nan 8.290 nan 0.000 0.534 56 R N -1.109 119.497 120.500 0.177 0.000 2.563 56 R HA 0.362 4.702 4.340 0.000 0.000 0.443 56 R C -0.461 175.974 176.300 0.225 0.000 0.956 56 R CA -0.289 55.941 56.100 0.218 0.000 1.141 56 R CB 0.104 30.596 30.300 0.320 0.000 1.553 56 R HN 0.062 nan 8.270 nan 0.000 0.577 57 S N 0.346 116.099 115.700 0.088 0.000 2.681 57 S HA 0.397 4.867 4.470 0.000 0.000 0.299 57 S C -1.092 173.367 174.600 -0.234 0.000 1.113 57 S CA -0.663 57.583 58.200 0.076 0.000 1.013 57 S CB 0.818 64.132 63.200 0.190 0.000 1.076 57 S HN 0.274 nan 8.310 nan 0.000 0.534 58 W N 2.128 123.214 121.300 -0.357 0.000 2.481 58 W HA 0.450 5.110 4.660 0.000 0.000 0.320 58 W C -0.623 175.966 176.519 0.116 0.000 1.209 58 W CA -0.285 56.888 57.345 -0.287 0.000 1.400 58 W CB -0.066 28.961 29.460 -0.721 0.000 1.361 58 W HN 0.244 nan 8.180 nan 0.000 0.456 59 L N 4.886 126.306 121.223 0.329 0.000 2.317 59 L HA 0.408 4.748 4.340 0.000 0.000 0.281 59 L C -0.076 176.923 176.870 0.214 0.000 1.024 59 L CA -1.390 53.609 54.840 0.266 0.000 0.810 59 L CB 1.028 43.157 42.059 0.116 0.000 1.240 59 L HN 0.192 nan 8.230 nan 0.000 0.427 60 L N 3.513 124.772 121.223 0.060 0.000 2.367 60 L HA 0.159 4.500 4.340 0.000 0.000 0.275 60 L C 0.430 177.225 176.870 -0.125 0.000 1.129 60 L CA 0.665 55.326 54.840 -0.298 0.000 0.839 60 L CB 0.584 42.460 42.059 -0.305 0.000 1.133 60 L HN 0.591 nan 8.230 nan 0.000 0.453 61 L N 4.454 125.590 121.223 -0.144 0.000 2.575 61 L HA 0.500 4.840 4.340 0.000 0.000 0.228 61 L C 1.026 177.881 176.870 -0.024 0.000 1.075 61 L CA 0.463 55.270 54.840 -0.054 0.000 0.867 61 L CB -0.049 41.968 42.059 -0.070 0.000 1.097 61 L HN 0.895 nan 8.230 nan 0.000 0.485 62 G N -1.545 107.237 108.800 -0.030 0.000 2.439 62 G HA2 0.018 3.978 3.960 0.000 0.000 0.186 62 G HA3 0.018 3.978 3.960 0.000 0.000 0.186 62 G C -1.727 173.213 174.900 0.066 0.000 1.260 62 G CA -0.642 44.454 45.100 -0.007 0.000 1.020 62 G HN 0.006 nan 8.290 nan 0.000 0.470 63 H N 0.569 119.608 119.070 -0.051 0.000 2.731 63 H HA 0.483 5.039 4.556 0.000 0.000 0.368 63 H C 0.943 176.184 175.328 -0.145 0.000 1.168 63 H CA -0.159 55.798 56.048 -0.152 0.000 1.181 63 H CB 2.289 31.865 29.762 -0.311 0.000 1.743 63 H HN 0.612 nan 8.280 nan 0.000 0.547 64 E N 0.966 120.970 120.200 -0.328 0.000 2.209 64 E HA -0.147 4.203 4.350 0.000 0.000 0.196 64 E C 1.615 178.222 176.600 0.012 0.000 0.993 64 E CA 1.499 57.822 56.400 -0.128 0.000 0.819 64 E CB 0.251 29.840 29.700 -0.185 0.000 0.745 64 E HN 0.569 nan 8.360 nan 0.000 0.477 65 S N -0.560 115.226 115.700 0.144 0.000 2.561 65 S HA -0.087 4.383 4.470 0.000 0.000 0.225 65 S C 1.377 175.939 174.600 -0.064 0.000 0.977 65 S CA 0.509 58.722 58.200 0.021 0.000 0.926 65 S CB -0.378 62.808 63.200 -0.023 0.000 0.769 65 S HN 0.380 nan 8.310 nan 0.000 0.533 66 H N 0.904 119.972 119.070 -0.003 0.000 2.495 66 H HA 0.158 4.714 4.556 0.000 0.000 0.287 66 H C 0.735 176.030 175.328 -0.056 0.000 1.033 66 H CA 0.994 57.000 56.048 -0.069 0.000 1.307 66 H CB 0.312 29.997 29.762 -0.128 0.000 1.401 66 H HN 0.488 nan 8.280 nan 0.000 0.555 67 V N -1.577 118.383 119.914 0.077 0.000 2.562 67 V HA 0.218 4.338 4.120 0.000 0.000 0.274 67 V C -2.292 173.821 176.094 0.030 0.000 1.075 67 V CA -1.297 61.030 62.300 0.046 0.000 1.204 67 V CB 1.222 33.082 31.823 0.062 0.000 1.478 67 V HN 0.058 nan 8.190 nan 0.000 0.622 68 P HA 0.073 nan 4.420 nan 0.000 0.220 68 P C 0.357 177.666 177.300 0.015 0.000 1.152 68 P CA 1.265 64.372 63.100 0.012 0.000 0.812 68 P CB 0.677 32.379 31.700 0.004 0.000 0.792 69 E N -0.478 119.732 120.200 0.016 0.000 2.249 69 E HA 0.248 4.598 4.350 0.000 0.000 0.263 69 E C -0.158 176.465 176.600 0.038 0.000 0.950 69 E CA -0.651 55.761 56.400 0.020 0.000 0.827 69 E CB 0.450 30.156 29.700 0.010 0.000 1.220 69 E HN -0.179 nan 8.360 nan 0.000 0.411 70 T N 0.903 115.482 114.554 0.041 0.000 2.831 70 T HA 0.257 4.608 4.350 0.000 0.000 0.291 70 T C 1.074 175.819 174.700 0.075 0.000 0.981 70 T CA 1.345 63.480 62.100 0.059 0.000 1.174 70 T CB -0.111 68.786 68.868 0.048 0.000 0.929 70 T HN 0.739 nan 8.240 nan 0.000 0.532 71 G N 3.602 112.474 108.800 0.120 0.000 2.175 71 G HA2 -0.206 3.755 3.960 0.000 0.000 0.244 71 G HA3 -0.206 3.755 3.960 0.000 0.000 0.244 71 G C -0.175 174.849 174.900 0.206 0.000 0.982 71 G CA -0.360 44.840 45.100 0.167 0.000 0.641 71 G HN 0.684 nan 8.290 nan 0.000 0.527 72 D N 0.853 121.325 120.400 0.120 0.000 2.383 72 D HA 0.530 5.171 4.640 0.000 0.000 0.252 72 D C 0.556 176.941 176.300 0.141 0.000 1.166 72 D CA 0.453 54.472 54.000 0.032 0.000 0.879 72 D CB 0.294 41.088 40.800 -0.010 0.000 1.164 72 D HN 0.470 nan 8.370 nan 0.000 0.462 73 F N 0.733 120.754 119.950 0.117 0.000 2.593 73 F HA 0.724 5.252 4.527 0.000 0.000 0.320 73 F C -1.481 174.352 175.800 0.055 0.000 1.060 73 F CA -1.568 56.504 58.000 0.120 0.000 0.940 73 F CB 1.102 40.263 39.000 0.268 0.000 1.268 73 F HN 0.092 nan 8.300 nan 0.000 0.475 74 L N 2.625 124.008 121.223 0.266 0.000 2.441 74 L HA 0.816 5.157 4.340 0.000 0.000 0.270 74 L C -0.920 176.031 176.870 0.135 0.000 0.973 74 L CA -0.642 54.283 54.840 0.140 0.000 0.842 74 L CB 1.449 43.509 42.059 0.001 0.000 1.239 74 L HN 1.047 nan 8.230 nan 0.000 0.406 75 A N 3.444 126.371 122.820 0.179 0.000 2.354 75 A HA 0.677 4.998 4.320 0.000 0.000 0.281 75 A C 0.129 177.774 177.584 0.101 0.000 1.174 75 A CA 0.453 52.520 52.037 0.051 0.000 0.828 75 A CB 0.512 19.551 19.000 0.064 0.000 1.099 75 A HN 0.797 nan 8.150 nan 0.000 0.516 76 T N 1.143 115.652 114.554 -0.076 0.000 2.587 76 T HA 0.674 5.024 4.350 0.000 0.000 0.282 76 T C -1.618 172.748 174.700 -0.557 0.000 1.018 76 T CA -0.330 61.713 62.100 -0.095 0.000 1.120 76 T CB 0.493 69.393 68.868 0.053 0.000 1.538 76 T HN 0.481 nan 8.240 nan 0.000 0.480 77 Y N 0.206 120.174 120.300 -0.553 0.000 2.512 77 Y HA 0.681 5.231 4.550 0.000 0.000 0.348 77 Y C -0.139 175.589 175.900 -0.287 0.000 0.990 77 Y CA -0.902 56.857 58.100 -0.567 0.000 1.033 77 Y CB 2.290 40.084 38.460 -1.110 0.000 1.259 77 Y HN 0.416 nan 8.280 nan 0.000 0.461 78 M N 3.075 122.685 119.600 0.017 0.000 2.006 78 M HA 0.418 4.898 4.480 0.000 0.000 0.314 78 M C 0.578 176.933 176.300 0.092 0.000 0.926 78 M CA -0.079 55.270 55.300 0.082 0.000 0.906 78 M CB 1.031 33.694 32.600 0.105 0.000 1.422 78 M HN 1.010 nan 8.290 nan 0.000 0.397 79 G N 2.510 111.263 108.800 -0.078 0.000 2.557 79 G HA2 -0.267 3.694 3.960 0.000 0.000 0.292 79 G HA3 -0.267 3.694 3.960 0.000 0.000 0.292 79 G C 0.355 175.104 174.900 -0.253 0.000 1.162 79 G CA 0.329 45.195 45.100 -0.390 0.000 0.964 79 G HN 0.707 nan 8.290 nan 0.000 0.541 80 E N 1.427 121.548 120.200 -0.132 0.000 2.501 80 E HA 0.163 4.514 4.350 0.000 0.000 0.200 80 E C -0.581 176.113 176.600 0.157 0.000 1.016 80 E CA -0.190 56.181 56.400 -0.048 0.000 0.921 80 E CB 0.399 30.076 29.700 -0.039 0.000 1.034 80 E HN 0.421 nan 8.360 nan 0.000 0.468 81 D N 3.408 123.908 120.400 0.167 0.000 2.316 81 D HA 0.115 4.755 4.640 0.000 0.000 0.245 81 D C -2.299 174.029 176.300 0.047 0.000 1.171 81 D CA -1.578 52.506 54.000 0.139 0.000 0.856 81 D CB 1.400 42.295 40.800 0.159 0.000 1.090 81 D HN -0.003 nan 8.370 nan 0.000 0.476 82 P HA 0.004 nan 4.420 nan 0.000 0.271 82 P C -0.268 176.837 177.300 -0.325 0.000 1.226 82 P CA -0.276 62.461 63.100 -0.605 0.000 0.765 82 P CB 1.011 32.468 31.700 -0.405 0.000 0.835 83 V N 1.854 121.531 119.914 -0.395 0.000 2.914 83 V HA 0.633 4.753 4.120 0.000 0.000 0.314 83 V C -0.523 175.331 176.094 -0.401 0.000 1.084 83 V CA -1.111 61.014 62.300 -0.291 0.000 0.963 83 V CB 2.261 33.959 31.823 -0.208 0.000 1.025 83 V HN 0.190 nan 8.190 nan 0.000 0.432 84 V N 4.339 123.887 119.914 -0.609 0.000 2.384 84 V HA 0.477 4.598 4.120 0.000 0.000 0.287 84 V C 0.046 175.781 176.094 -0.598 0.000 1.020 84 V CA -0.315 61.567 62.300 -0.697 0.000 0.850 84 V CB 1.370 32.472 31.823 -1.201 0.000 0.987 84 V HN 1.022 nan 8.190 nan 0.000 0.436 85 M N 6.082 125.520 119.600 -0.269 0.000 2.144 85 M HA 0.720 5.200 4.480 0.000 0.000 0.356 85 M C -1.243 175.053 176.300 -0.006 0.000 1.217 85 M CA -0.253 54.965 55.300 -0.137 0.000 1.087 85 M CB 1.359 33.919 32.600 -0.068 0.000 1.609 85 M HN 0.571 nan 8.290 nan 0.000 0.467 86 V N 5.687 125.626 119.914 0.042 0.000 2.711 86 V HA 0.548 4.669 4.120 0.000 0.000 0.304 86 V C -1.264 174.929 176.094 0.165 0.000 1.097 86 V CA -0.800 61.612 62.300 0.186 0.000 0.906 86 V CB 2.103 34.117 31.823 0.318 0.000 1.015 86 V HN 0.991 nan 8.190 nan 0.000 0.427 87 R N 5.073 125.667 120.500 0.156 0.000 2.438 87 R HA 0.477 4.817 4.340 0.000 0.000 0.287 87 R C -0.093 176.287 176.300 0.133 0.000 1.077 87 R CA 0.132 56.301 56.100 0.115 0.000 1.034 87 R CB 0.717 31.067 30.300 0.084 0.000 0.993 87 R HN 0.789 nan 8.270 nan 0.000 0.459 88 Q N 2.999 122.863 119.800 0.106 0.000 2.204 88 Q HA 0.133 4.473 4.340 0.000 0.000 0.254 88 Q C 0.344 176.388 176.000 0.074 0.000 0.981 88 Q CA -0.527 55.337 55.803 0.102 0.000 0.897 88 Q CB 1.170 29.964 28.738 0.094 0.000 1.273 88 Q HN 0.650 nan 8.270 nan 0.000 0.464 89 K N 0.993 121.433 120.400 0.067 0.000 2.097 89 K HA -0.182 4.139 4.320 0.000 0.000 0.206 89 K C 0.753 177.376 176.600 0.038 0.000 1.049 89 K CA 1.833 58.149 56.287 0.048 0.000 0.933 89 K CB 0.090 32.616 32.500 0.043 0.000 0.717 89 K HN 0.626 nan 8.250 nan 0.000 0.442 90 D N 0.302 120.726 120.400 0.039 0.000 2.358 90 D HA -0.098 4.542 4.640 0.000 0.000 0.241 90 D C -0.196 176.120 176.300 0.027 0.000 1.094 90 D CA 0.441 54.459 54.000 0.030 0.000 0.907 90 D CB -0.068 40.750 40.800 0.029 0.000 0.893 90 D HN 0.235 nan 8.370 nan 0.000 0.528 91 K N -1.308 119.111 120.400 0.031 0.000 3.500 91 K HA -0.185 4.135 4.320 0.000 0.000 0.313 91 K C 0.188 176.804 176.600 0.026 0.000 1.338 91 K CA 0.981 57.283 56.287 0.026 0.000 0.963 91 K CB -2.071 30.438 32.500 0.014 0.000 1.267 91 K HN 0.510 nan 8.250 nan 0.000 0.448 92 S N 0.348 116.069 115.700 0.035 0.000 2.669 92 S HA 0.679 5.150 4.470 0.000 0.000 0.270 92 S C 0.213 174.843 174.600 0.050 0.000 1.225 92 S CA -0.905 57.317 58.200 0.037 0.000 0.991 92 S CB 1.468 64.692 63.200 0.040 0.000 0.987 92 S HN 0.235 nan 8.310 nan 0.000 0.552 93 I N 1.055 121.653 120.570 0.048 0.000 2.406 93 I HA 0.432 4.602 4.170 0.000 0.000 0.290 93 I C 0.049 176.204 176.117 0.064 0.000 0.999 93 I CA -0.513 60.820 61.300 0.055 0.000 1.124 93 I CB 1.757 39.777 38.000 0.034 0.000 1.289 93 I HN 0.594 nan 8.210 nan 0.000 0.441 94 K N 4.752 125.206 120.400 0.089 0.000 2.156 94 K HA 0.779 5.099 4.320 0.000 0.000 0.250 94 K C -1.271 175.360 176.600 0.053 0.000 0.955 94 K CA -0.795 55.556 56.287 0.107 0.000 0.855 94 K CB 2.701 35.312 32.500 0.185 0.000 1.101 94 K HN 0.256 nan 8.250 nan 0.000 0.434 95 V N 4.251 124.180 119.914 0.024 0.000 2.525 95 V HA 0.462 4.582 4.120 0.000 0.000 0.299 95 V C -1.086 174.993 176.094 -0.025 0.000 1.034 95 V CA -0.850 61.372 62.300 -0.130 0.000 0.863 95 V CB 0.763 32.470 31.823 -0.193 0.000 0.999 95 V HN 0.687 nan 8.190 nan 0.000 0.423 96 F N 3.285 123.193 119.950 -0.070 0.000 2.603 96 F HA 0.836 5.363 4.527 0.000 0.000 0.317 96 F C -0.868 174.957 175.800 0.042 0.000 1.066 96 F CA -1.750 56.255 58.000 0.010 0.000 0.941 96 F CB 1.310 40.282 39.000 -0.047 0.000 1.291 96 F HN 0.326 nan 8.300 nan 0.000 0.472 97 L N 2.906 124.365 121.223 0.394 0.000 2.513 97 L HA 0.185 4.526 4.340 0.000 0.000 0.272 97 L C 0.607 177.540 176.870 0.106 0.000 1.187 97 L CA 0.387 55.365 54.840 0.231 0.000 0.895 97 L CB -0.250 41.884 42.059 0.126 0.000 1.147 97 L HN 0.758 nan 8.230 nan 0.000 0.483 98 N N 4.864 123.534 118.700 -0.050 0.000 3.115 98 N HA 0.017 4.757 4.740 0.000 0.000 0.305 98 N C -0.873 174.613 175.510 -0.041 0.000 1.305 98 N CA 0.286 53.277 53.050 -0.097 0.000 1.154 98 N CB -0.323 38.044 38.487 -0.201 0.000 1.454 98 N HN 0.710 nan 8.380 nan 0.000 0.551 99 Q N 0.729 120.528 119.800 -0.002 0.000 2.263 99 Q HA 0.191 4.532 4.340 0.000 0.000 0.262 99 Q C -1.287 174.731 176.000 0.030 0.000 0.984 99 Q CA -0.669 55.143 55.803 0.014 0.000 0.813 99 Q CB 1.248 29.993 28.738 0.012 0.000 1.299 99 Q HN 0.318 nan 8.270 nan 0.000 0.428 100 C N 4.231 123.571 119.300 0.066 0.000 2.632 100 C HA 0.266 4.727 4.460 0.000 0.000 0.415 100 C C 1.409 176.493 174.990 0.157 0.000 1.332 100 C CA -0.053 59.057 59.018 0.153 0.000 1.874 100 C CB -0.194 27.669 27.740 0.205 0.000 2.596 100 C HN 0.965 nan 8.230 nan 0.000 0.590 101 R N 2.279 122.947 120.500 0.281 0.000 2.313 101 R HA -0.022 4.319 4.340 0.000 0.000 0.199 101 R C 1.764 178.192 176.300 0.214 0.000 0.958 101 R CA 0.317 56.615 56.100 0.330 0.000 1.047 101 R CB -0.299 30.357 30.300 0.594 0.000 0.955 101 R HN 0.858 nan 8.270 nan 0.000 0.481 102 H N 0.213 119.141 119.070 -0.236 0.000 2.287 102 H HA 0.106 4.662 4.556 0.000 0.000 0.309 102 H C 1.002 176.141 175.328 -0.315 0.000 1.059 102 H CA 0.766 56.465 56.048 -0.582 0.000 1.357 102 H CB 0.653 29.563 29.762 -1.420 0.000 1.409 102 H HN -0.080 nan 8.280 nan 0.000 0.515 103 R N -0.880 119.399 120.500 -0.368 0.000 2.549 103 R HA 0.154 4.494 4.340 0.000 0.000 0.361 103 R C 0.582 176.877 176.300 -0.009 0.000 0.969 103 R CA 0.560 56.519 56.100 -0.234 0.000 1.158 103 R CB 1.233 31.364 30.300 -0.280 0.000 1.456 103 R HN 0.659 nan 8.270 nan 0.000 0.540 104 G N 1.317 110.129 108.800 0.021 0.000 2.157 104 G HA2 -0.291 3.670 3.960 0.000 0.000 0.239 104 G HA3 -0.291 3.670 3.960 0.000 0.000 0.239 104 G C 0.186 175.125 174.900 0.065 0.000 0.982 104 G CA 0.321 45.449 45.100 0.047 0.000 0.650 104 G HN 0.204 nan 8.290 nan 0.000 0.527 105 M N 1.245 120.911 119.600 0.110 0.000 2.252 105 M HA 0.442 4.922 4.480 0.000 0.000 0.333 105 M C 0.901 177.245 176.300 0.073 0.000 1.111 105 M CA -0.669 54.691 55.300 0.099 0.000 1.140 105 M CB 0.289 32.991 32.600 0.171 0.000 1.538 105 M HN 0.304 nan 8.290 nan 0.000 0.448 106 R N 4.041 124.567 120.500 0.044 0.000 2.421 106 R HA 0.130 4.470 4.340 0.000 0.000 0.305 106 R C 0.575 176.907 176.300 0.053 0.000 1.039 106 R CA 0.055 56.171 56.100 0.027 0.000 1.003 106 R CB 0.043 30.352 30.300 0.015 0.000 0.959 106 R HN 0.919 nan 8.270 nan 0.000 0.427 107 I N 2.718 123.308 120.570 0.033 0.000 2.277 107 I HA -0.131 4.039 4.170 0.000 0.000 0.243 107 I C 0.991 177.164 176.117 0.093 0.000 1.094 107 I CA 0.557 61.902 61.300 0.075 0.000 1.393 107 I CB 0.110 38.087 38.000 -0.038 0.000 1.078 107 I HN 0.499 nan 8.210 nan 0.000 0.417 108 C N 2.172 121.465 119.300 -0.012 0.000 2.271 108 C HA 0.376 4.836 4.460 0.000 0.000 0.323 108 C C 1.476 176.467 174.990 0.002 0.000 1.245 108 C CA -0.586 58.417 59.018 -0.024 0.000 1.548 108 C CB -0.309 27.280 27.740 -0.252 0.000 2.214 108 C HN 0.361 nan 8.230 nan 0.000 0.477 109 R N 2.656 123.191 120.500 0.059 0.000 2.362 109 R HA 0.151 4.492 4.340 0.000 0.000 0.227 109 R C 0.706 177.067 176.300 0.102 0.000 0.905 109 R CA 0.072 56.215 56.100 0.071 0.000 1.067 109 R CB 0.342 30.682 30.300 0.068 0.000 1.078 109 R HN 0.789 nan 8.270 nan 0.000 0.516 110 S N -0.889 114.903 115.700 0.153 0.000 2.621 110 S HA 0.267 4.737 4.470 0.000 0.000 0.302 110 S C 0.105 174.849 174.600 0.241 0.000 1.093 110 S CA -0.973 57.346 58.200 0.197 0.000 1.017 110 S CB 2.018 65.368 63.200 0.250 0.000 1.077 110 S HN -0.168 nan 8.310 nan 0.000 0.517 111 D N 1.301 121.801 120.400 0.167 0.000 2.092 111 D HA 0.224 4.865 4.640 0.000 0.000 0.193 111 D C 0.863 177.260 176.300 0.162 0.000 0.994 111 D CA 2.104 56.178 54.000 0.123 0.000 0.828 111 D CB -0.294 40.521 40.800 0.025 0.000 0.963 111 D HN 0.849 nan 8.370 nan 0.000 0.450 112 A N -2.079 120.803 122.820 0.104 0.000 2.557 112 A HA 0.727 5.047 4.320 0.000 0.000 0.292 112 A C -0.004 177.284 177.584 -0.494 0.000 1.139 112 A CA 0.013 51.954 52.037 -0.161 0.000 0.665 112 A CB 1.334 20.237 19.000 -0.162 0.000 1.285 112 A HN 0.448 nan 8.150 nan 0.000 0.433 113 G N -0.312 107.925 108.800 -0.939 0.000 2.302 113 G HA2 0.298 4.258 3.960 0.000 0.000 0.264 113 G HA3 0.298 4.258 3.960 0.000 0.000 0.264 113 G C -1.510 172.891 174.900 -0.832 0.000 1.335 113 G CA -0.084 44.583 45.100 -0.721 0.000 0.982 113 G HN 1.244 nan 8.290 nan 0.000 0.473 114 N N 0.464 118.965 118.700 -0.333 0.000 2.314 114 N HA 0.670 5.410 4.740 0.000 0.000 0.294 114 N C -0.463 175.137 175.510 0.151 0.000 1.029 114 N CA 0.256 53.261 53.050 -0.075 0.000 0.845 114 N CB 1.950 40.412 38.487 -0.042 0.000 1.321 114 N HN 1.247 nan 8.380 nan 0.000 0.481 115 A N 2.742 125.691 122.820 0.215 0.000 2.401 115 A HA 0.490 4.811 4.320 0.000 0.000 0.310 115 A C 0.343 177.878 177.584 -0.081 0.000 1.075 115 A CA -0.557 51.477 52.037 -0.004 0.000 0.746 115 A CB 1.429 20.157 19.000 -0.453 0.000 1.277 115 A HN 0.697 nan 8.150 nan 0.000 0.425 116 K N 0.173 120.506 120.400 -0.112 0.000 2.308 116 K HA 0.441 4.761 4.320 0.000 0.000 0.197 116 K C 0.601 177.144 176.600 -0.096 0.000 1.049 116 K CA 1.325 57.572 56.287 -0.065 0.000 0.991 116 K CB 0.537 33.018 32.500 -0.032 0.000 0.836 116 K HN 0.898 nan 8.250 nan 0.000 0.500 117 A N 0.439 123.140 122.820 -0.199 0.000 2.588 117 A HA 0.729 5.049 4.320 0.000 0.000 0.290 117 A C -1.689 175.674 177.584 -0.369 0.000 1.136 117 A CA -0.719 51.225 52.037 -0.155 0.000 0.681 117 A CB 0.732 19.725 19.000 -0.011 0.000 1.282 117 A HN 0.034 nan 8.150 nan 0.000 0.421 118 F N 0.781 120.812 119.950 0.136 0.000 2.460 118 F HA 0.550 5.077 4.527 0.000 0.000 0.341 118 F C 0.296 176.241 175.800 0.242 0.000 1.130 118 F CA -0.166 57.921 58.000 0.145 0.000 0.962 118 F CB 2.670 41.755 39.000 0.142 0.000 1.171 118 F HN 0.395 nan 8.300 nan 0.000 0.436 119 T N 2.142 116.890 114.554 0.323 0.000 2.797 119 T HA 0.199 4.549 4.350 0.000 0.000 0.279 119 T C -0.587 174.295 174.700 0.303 0.000 0.991 119 T CA -0.540 61.734 62.100 0.289 0.000 0.979 119 T CB 1.340 70.309 68.868 0.169 0.000 0.943 119 T HN 0.740 nan 8.240 nan 0.000 0.444 120 C N 3.725 123.244 119.300 0.365 0.000 2.632 120 C HA 0.274 4.734 4.460 0.000 0.000 0.415 120 C C 2.151 177.279 174.990 0.230 0.000 1.332 120 C CA 0.149 59.357 59.018 0.318 0.000 1.874 120 C CB -0.740 27.235 27.740 0.392 0.000 2.596 120 C HN 1.070 nan 8.230 nan 0.000 0.590 121 S N 4.125 119.930 115.700 0.176 0.000 2.527 121 S HA -0.081 4.389 4.470 0.000 0.000 0.222 121 S C 1.456 176.131 174.600 0.125 0.000 0.985 121 S CA 0.616 58.890 58.200 0.123 0.000 0.921 121 S CB -0.439 62.804 63.200 0.072 0.000 0.772 121 S HN 0.948 nan 8.310 nan 0.000 0.529 122 Y N 1.559 121.837 120.300 -0.036 0.000 2.134 122 Y HA -0.042 4.508 4.550 0.000 0.000 0.283 122 Y C 1.765 177.434 175.900 -0.386 0.000 1.108 122 Y CA 1.345 59.302 58.100 -0.239 0.000 1.096 122 Y CB 0.181 38.506 38.460 -0.225 0.000 1.005 122 Y HN 0.416 nan 8.280 nan 0.000 0.487 123 H N -1.447 117.727 119.070 0.175 0.000 2.785 123 H HA 0.284 4.840 4.556 0.000 0.000 0.268 123 H C 0.938 176.384 175.328 0.197 0.000 1.153 123 H CA 0.417 56.519 56.048 0.090 0.000 1.111 123 H CB 0.966 30.687 29.762 -0.067 0.000 1.633 123 H HN 0.529 nan 8.280 nan 0.000 0.576 124 G N 0.221 109.196 108.800 0.291 0.000 2.148 124 G HA2 -0.292 3.669 3.960 0.000 0.000 0.254 124 G HA3 -0.292 3.669 3.960 0.000 0.000 0.254 124 G C -0.379 174.711 174.900 0.318 0.000 0.981 124 G CA -0.241 45.017 45.100 0.264 0.000 0.670 124 G HN 0.241 nan 8.290 nan 0.000 0.528 125 W N 1.048 122.383 121.300 0.059 0.000 2.505 125 W HA 0.558 5.218 4.660 0.000 0.000 0.332 125 W C 0.682 177.088 176.519 -0.187 0.000 1.434 125 W CA -0.137 57.155 57.345 -0.088 0.000 1.320 125 W CB -0.066 29.364 29.460 -0.049 0.000 1.363 125 W HN 0.654 nan 8.180 nan 0.000 0.565 126 A N 5.160 127.893 122.820 -0.144 0.000 2.306 126 A HA 0.794 5.114 4.320 0.000 0.000 0.314 126 A C -1.639 175.721 177.584 -0.373 0.000 1.164 126 A CA -0.443 51.524 52.037 -0.117 0.000 0.822 126 A CB 0.637 19.614 19.000 -0.039 0.000 1.130 126 A HN 0.501 nan 8.150 nan 0.000 0.496 127 Y N 0.694 121.076 120.300 0.137 0.000 2.499 127 Y HA 0.419 4.969 4.550 0.000 0.000 0.347 127 Y C 0.187 176.167 175.900 0.133 0.000 0.987 127 Y CA -1.033 57.130 58.100 0.105 0.000 1.044 127 Y CB 1.676 40.185 38.460 0.083 0.000 1.245 127 Y HN 0.825 nan 8.280 nan 0.000 0.461 128 D N 1.139 121.678 120.400 0.231 0.000 2.433 128 D HA 0.075 4.715 4.640 0.000 0.000 0.255 128 D C 1.069 177.560 176.300 0.319 0.000 1.226 128 D CA -0.526 53.590 54.000 0.194 0.000 1.015 128 D CB 0.643 41.507 40.800 0.107 0.000 1.091 128 D HN 0.652 nan 8.370 nan 0.000 0.527 129 I N -3.933 116.813 120.570 0.294 0.000 3.241 129 I HA 0.088 4.258 4.170 0.000 0.000 0.280 129 I C 1.402 177.760 176.117 0.402 0.000 1.320 129 I CA 0.749 62.336 61.300 0.478 0.000 1.413 129 I CB -0.384 37.810 38.000 0.324 0.000 1.060 129 I HN 0.295 nan 8.210 nan 0.000 0.500 130 A N 1.102 124.050 122.820 0.212 0.000 2.348 130 A HA 0.534 4.855 4.320 0.000 0.000 0.224 130 A C 1.885 179.408 177.584 -0.101 0.000 1.227 130 A CA 0.429 52.540 52.037 0.124 0.000 0.885 130 A CB -0.355 18.696 19.000 0.086 0.000 0.933 130 A HN 0.760 nan 8.150 nan 0.000 0.506 131 G N -0.260 108.315 108.800 -0.374 0.000 2.159 131 G HA2 -0.282 3.678 3.960 0.000 0.000 0.256 131 G HA3 -0.282 3.678 3.960 0.000 0.000 0.256 131 G C 0.264 174.988 174.900 -0.294 0.000 0.977 131 G CA 0.524 45.027 45.100 -0.995 0.000 0.652 131 G HN 0.700 nan 8.290 nan 0.000 0.531 132 K N 0.395 120.771 120.400 -0.040 0.000 2.298 132 K HA 0.485 4.805 4.320 0.000 0.000 0.280 132 K C 0.329 177.026 176.600 0.161 0.000 1.032 132 K CA -0.918 55.405 56.287 0.059 0.000 0.958 132 K CB 0.446 32.959 32.500 0.022 0.000 0.978 132 K HN 0.175 nan 8.250 nan 0.000 0.472 133 L N 6.910 128.217 121.223 0.140 0.000 2.485 133 L HA 0.011 4.351 4.340 0.000 0.000 0.279 133 L C 0.514 177.285 176.870 -0.164 0.000 1.124 133 L CA 0.446 55.233 54.840 -0.088 0.000 0.888 133 L CB 0.822 42.857 42.059 -0.041 0.000 1.217 133 L HN 0.593 nan 8.230 nan 0.000 0.464 134 V N 1.592 121.383 119.914 -0.205 0.000 3.621 134 V HA 0.432 4.552 4.120 0.000 0.000 0.263 134 V C 0.518 176.504 176.094 -0.180 0.000 1.272 134 V CA 0.025 62.237 62.300 -0.146 0.000 1.080 134 V CB -0.073 31.706 31.823 -0.074 0.000 0.816 134 V HN 0.815 nan 8.190 nan 0.000 0.451 135 N N 0.141 118.688 118.700 -0.256 0.000 2.425 135 N HA 0.441 5.181 4.740 0.000 0.000 0.289 135 N C -1.902 173.387 175.510 -0.368 0.000 1.074 135 N CA -0.060 52.843 53.050 -0.245 0.000 0.905 135 N CB 2.844 41.235 38.487 -0.161 0.000 1.586 135 N HN 0.058 nan 8.380 nan 0.000 0.490 136 V N 4.764 124.448 119.914 -0.383 0.000 2.349 136 V HA 0.387 4.508 4.120 0.000 0.000 0.284 136 V C -2.142 173.805 176.094 -0.246 0.000 1.014 136 V CA -1.653 60.328 62.300 -0.532 0.000 0.826 136 V CB 1.503 32.884 31.823 -0.737 0.000 1.009 136 V HN 0.552 nan 8.190 nan 0.000 0.431 137 P HA 0.126 nan 4.420 nan 0.000 0.262 137 P C 0.135 177.447 177.300 0.020 0.000 1.182 137 P CA 0.355 63.394 63.100 -0.102 0.000 0.761 137 P CB -0.069 31.669 31.700 0.063 0.000 0.795 138 F N -0.271 119.650 119.950 -0.048 0.000 3.093 138 F HA -0.253 4.274 4.527 0.000 0.000 0.287 138 F C 1.645 177.396 175.800 -0.082 0.000 0.882 138 F CA 0.898 58.867 58.000 -0.053 0.000 1.063 138 F CB -1.896 37.081 39.000 -0.038 0.000 1.097 138 F HN 0.430 nan 8.300 nan 0.000 0.604 139 E N 1.042 121.238 120.200 -0.006 0.000 2.077 139 E HA -0.242 4.108 4.350 0.000 0.000 0.193 139 E C 2.444 179.039 176.600 -0.008 0.000 0.989 139 E CA 1.788 58.160 56.400 -0.046 0.000 0.800 139 E CB 0.043 29.704 29.700 -0.064 0.000 0.746 139 E HN 0.621 nan 8.360 nan 0.000 0.452 140 K N 0.890 121.292 120.400 0.003 0.000 2.057 140 K HA -0.171 4.149 4.320 0.000 0.000 0.206 140 K C 1.784 178.398 176.600 0.024 0.000 1.050 140 K CA 1.794 58.087 56.287 0.011 0.000 0.935 140 K CB -0.737 31.765 32.500 0.003 0.000 0.715 140 K HN 0.163 nan 8.250 nan 0.000 0.439 141 E N -0.453 119.780 120.200 0.055 0.000 2.285 141 E HA 0.255 4.605 4.350 0.000 0.000 0.194 141 E C 0.742 177.352 176.600 0.016 0.000 0.997 141 E CA 0.750 57.183 56.400 0.055 0.000 0.845 141 E CB 0.329 30.099 29.700 0.117 0.000 0.782 141 E HN 0.682 nan 8.360 nan 0.000 0.491 154 D N 5.454 125.527 120.400 -0.544 0.000 2.593 154 D HA 0.366 5.006 4.640 0.000 0.000 0.251 154 D C 0.387 176.331 176.300 -0.594 0.000 1.140 154 D CA -0.409 53.311 54.000 -0.467 0.000 0.855 154 D CB 1.991 42.697 40.800 -0.158 0.000 1.267 154 D HN 0.652 nan 8.370 nan 0.000 0.532 155 K N 1.925 121.949 120.400 -0.626 0.000 2.147 155 K HA -0.088 4.232 4.320 0.000 0.000 0.205 155 K C 1.589 178.101 176.600 -0.147 0.000 1.049 155 K CA 1.148 57.185 56.287 -0.418 0.000 0.936 155 K CB 0.076 32.382 32.500 -0.325 0.000 0.722 155 K HN 0.435 nan 8.250 nan 0.000 0.446 156 A N 1.377 124.117 122.820 -0.134 0.000 2.172 156 A HA -0.141 4.179 4.320 0.000 0.000 0.216 156 A C 1.480 179.021 177.584 -0.071 0.000 1.154 156 A CA 1.152 53.144 52.037 -0.075 0.000 0.701 156 A CB -0.174 18.782 19.000 -0.074 0.000 0.789 156 A HN 0.298 nan 8.150 nan 0.000 0.465 157 E N -2.632 117.513 120.200 -0.091 0.000 2.472 157 E HA -0.016 4.334 4.350 0.000 0.000 0.196 157 E C 0.101 176.486 176.600 -0.357 0.000 1.033 157 E CA 0.031 56.303 56.400 -0.213 0.000 0.886 157 E CB 0.088 29.642 29.700 -0.243 0.000 0.944 157 E HN 0.871 nan 8.360 nan 0.000 0.492 158 W N 0.834 122.140 121.300 0.010 0.000 2.653 158 W HA 0.305 4.966 4.660 0.001 0.000 0.391 158 W C 0.763 177.434 176.519 0.253 0.000 0.962 158 W CA -0.587 56.855 57.345 0.161 0.000 1.900 158 W CB 0.900 30.524 29.460 0.273 0.000 1.176 158 W HN -0.093 nan 8.180 nan 0.000 0.582 159 G N 1.990 110.966 108.800 0.294 0.000 2.572 159 G HA2 0.387 4.347 3.960 0.000 0.000 0.261 159 G HA3 0.387 4.347 3.960 0.000 0.000 0.261 159 G C -2.097 172.892 174.900 0.147 0.000 1.197 159 G CA -0.938 44.330 45.100 0.280 0.000 0.870 159 G HN -0.273 nan 8.290 nan 0.000 0.548 160 P HA 0.063 nan 4.420 nan 0.000 0.269 160 P C -0.075 177.266 177.300 0.069 0.000 1.217 160 P CA -0.575 62.543 63.100 0.031 0.000 0.783 160 P CB 0.809 32.497 31.700 -0.020 0.000 0.898 161 L N 2.177 123.448 121.223 0.079 0.000 2.490 161 L HA 0.032 4.372 4.340 0.000 0.000 0.274 161 L C 0.423 177.498 176.870 0.342 0.000 1.201 161 L CA 0.783 55.688 54.840 0.107 0.000 0.869 161 L CB -0.275 41.731 42.059 -0.088 0.000 1.123 161 L HN 0.259 nan 8.230 nan 0.000 0.484 162 Q N 3.879 123.866 119.800 0.311 0.000 2.230 162 Q HA 0.626 4.966 4.340 0.000 0.000 0.253 162 Q C -0.627 175.575 176.000 0.337 0.000 0.919 162 Q CA -0.426 55.561 55.803 0.307 0.000 0.908 162 Q CB 1.742 30.580 28.738 0.167 0.000 1.245 162 Q HN 0.824 nan 8.270 nan 0.000 0.437 163 A N 2.596 125.447 122.820 0.051 0.000 2.320 163 A HA 0.572 4.892 4.320 0.000 0.000 0.334 163 A C -0.289 177.214 177.584 -0.136 0.000 1.147 163 A CA -0.692 51.182 52.037 -0.273 0.000 0.820 163 A CB 0.786 19.228 19.000 -0.929 0.000 1.218 163 A HN 0.679 nan 8.150 nan 0.000 0.482 164 R N 0.335 120.743 120.500 -0.154 0.000 2.489 164 R HA 0.381 4.721 4.340 0.000 0.000 0.287 164 R C -0.909 175.434 176.300 0.071 0.000 1.053 164 R CA 0.019 56.100 56.100 -0.030 0.000 1.036 164 R CB 0.512 30.778 30.300 -0.056 0.000 0.966 164 R HN 0.423 nan 8.270 nan 0.000 0.432 165 V N 2.059 122.072 119.914 0.166 0.000 2.459 165 V HA 0.717 4.837 4.120 0.000 0.000 0.295 165 V C -0.155 176.073 176.094 0.223 0.000 1.029 165 V CA -0.787 61.632 62.300 0.199 0.000 0.874 165 V CB 1.635 33.510 31.823 0.087 0.000 0.985 165 V HN 0.925 nan 8.190 nan 0.000 0.438 166 A N 2.895 125.842 122.820 0.212 0.000 2.449 166 A HA 0.849 5.169 4.320 0.000 0.000 0.302 166 A C -0.424 177.195 177.584 0.059 0.000 1.048 166 A CA -0.549 51.484 52.037 -0.005 0.000 0.708 166 A CB 2.030 20.774 19.000 -0.426 0.000 1.274 166 A HN 0.651 nan 8.150 nan 0.000 0.410 167 T N 1.551 116.119 114.554 0.023 0.000 2.779 167 T HA 0.475 4.826 4.350 0.000 0.000 0.280 167 T C -1.468 173.279 174.700 0.079 0.000 0.987 167 T CA 0.146 62.281 62.100 0.059 0.000 0.966 167 T CB 0.478 69.335 68.868 -0.019 0.000 0.933 167 T HN 0.470 nan 8.240 nan 0.000 0.442 168 Y N 3.811 124.135 120.300 0.040 0.000 2.464 168 Y HA 0.308 4.858 4.550 0.000 0.000 0.326 168 Y C 0.443 176.340 175.900 -0.006 0.000 0.969 168 Y CA -0.802 57.294 58.100 -0.007 0.000 1.270 168 Y CB 0.235 38.678 38.460 -0.028 0.000 1.103 168 Y HN 0.702 nan 8.280 nan 0.000 0.491 169 K N 4.652 124.798 120.400 -0.423 0.000 3.278 169 K HA -0.279 4.041 4.320 0.000 0.000 0.270 169 K C 0.930 177.420 176.600 -0.184 0.000 0.955 169 K CA 0.925 57.005 56.287 -0.346 0.000 0.723 169 K CB -1.670 30.539 32.500 -0.484 0.000 1.382 169 K HN 1.209 nan 8.250 nan 0.000 0.461 170 G N -0.528 108.136 108.800 -0.228 0.000 2.397 170 G HA2 -0.287 3.673 3.960 0.000 0.000 0.211 170 G HA3 -0.287 3.673 3.960 0.000 0.000 0.211 170 G C 0.157 174.694 174.900 -0.604 0.000 1.077 170 G CA -0.059 44.739 45.100 -0.504 0.000 0.649 170 G HN 0.199 nan 8.290 nan 0.000 0.511 171 L N 2.130 123.228 121.223 -0.209 0.000 2.410 171 L HA 0.491 4.831 4.340 0.000 0.000 0.273 171 L C 0.492 177.315 176.870 -0.078 0.000 1.152 171 L CA -0.590 54.185 54.840 -0.109 0.000 0.855 171 L CB 1.434 43.507 42.059 0.023 0.000 1.129 171 L HN 0.050 nan 8.230 nan 0.000 0.463 172 V N 4.347 124.162 119.914 -0.165 0.000 2.364 172 V HA 0.325 4.446 4.120 0.000 0.000 0.272 172 V C -0.056 175.932 176.094 -0.177 0.000 1.036 172 V CA -0.246 62.006 62.300 -0.080 0.000 0.880 172 V CB 0.749 32.539 31.823 -0.056 0.000 0.991 172 V HN 0.370 nan 8.190 nan 0.000 0.460 173 F N 2.456 122.448 119.950 0.069 0.000 2.541 173 F HA 0.881 5.408 4.527 0.001 0.000 0.331 173 F C 0.460 176.403 175.800 0.238 0.000 1.057 173 F CA -0.457 57.639 58.000 0.160 0.000 0.975 173 F CB 1.960 41.061 39.000 0.169 0.000 1.246 173 F HN 0.580 nan 8.300 nan 0.000 0.484 174 A N 1.819 124.891 122.820 0.421 0.000 2.587 174 A HA 0.711 5.031 4.320 0.000 0.000 0.293 174 A C -1.710 175.688 177.584 -0.310 0.000 1.087 174 A CA -0.613 51.468 52.037 0.073 0.000 0.692 174 A CB 1.997 20.886 19.000 -0.185 0.000 1.291 174 A HN 0.652 nan 8.150 nan 0.000 0.407 175 N N 0.163 118.431 118.700 -0.720 0.000 2.452 175 N HA 0.210 4.951 4.740 0.000 0.000 0.277 175 N C -0.462 174.677 175.510 -0.619 0.000 1.078 175 N CA -0.482 52.021 53.050 -0.912 0.000 0.947 175 N CB 1.112 38.540 38.487 -1.765 0.000 1.655 175 N HN 0.697 nan 8.380 nan 0.000 0.490 176 W N 0.490 121.644 121.300 -0.242 0.000 2.418 176 W HA 0.088 4.748 4.660 0.000 0.000 0.292 176 W C 0.754 177.196 176.519 -0.129 0.000 1.213 176 W CA -0.075 57.187 57.345 -0.140 0.000 1.283 176 W CB 0.153 29.566 29.460 -0.079 0.000 1.119 176 W HN 0.436 nan 8.180 nan 0.000 0.542 177 D N 0.572 121.017 120.400 0.075 0.000 2.371 177 D HA 0.008 4.648 4.640 0.000 0.000 0.256 177 D C 1.298 177.576 176.300 -0.037 0.000 1.193 177 D CA 0.097 54.142 54.000 0.074 0.000 0.881 177 D CB 1.776 42.697 40.800 0.201 0.000 1.143 177 D HN 0.009 nan 8.370 nan 0.000 0.473 178 V N 1.853 121.774 119.914 0.012 0.000 2.871 178 V HA -0.108 4.013 4.120 0.000 0.000 0.256 178 V C 1.686 177.759 176.094 -0.034 0.000 1.082 178 V CA 0.968 63.261 62.300 -0.012 0.000 1.105 178 V CB -0.587 31.246 31.823 0.018 0.000 0.713 178 V HN 0.470 nan 8.190 nan 0.000 0.473 179 Q N 1.015 120.812 119.800 -0.004 0.000 2.432 179 Q HA 0.352 4.693 4.340 0.000 0.000 0.205 179 Q C 1.284 177.077 176.000 -0.344 0.000 0.945 179 Q CA 0.561 56.351 55.803 -0.020 0.000 0.924 179 Q CB 0.055 28.903 28.738 0.182 0.000 1.016 179 Q HN 0.777 nan 8.270 nan 0.000 0.503 180 A N 2.529 125.007 122.820 -0.569 0.000 2.425 180 A HA 0.260 4.580 4.320 0.000 0.000 0.242 180 A C -2.188 175.018 177.584 -0.630 0.000 1.077 180 A CA -1.067 50.265 52.037 -1.175 0.000 0.781 180 A CB -0.204 18.369 19.000 -0.711 0.000 1.020 180 A HN -0.029 nan 8.150 nan 0.000 0.494 181 P HA 0.203 nan 4.420 nan 0.000 0.269 181 P C -0.625 176.742 177.300 0.111 0.000 1.215 181 P CA -0.157 62.819 63.100 -0.205 0.000 0.780 181 P CB 0.293 31.866 31.700 -0.210 0.000 0.898 182 D N 0.701 121.132 120.400 0.052 0.000 2.378 182 D HA -0.052 4.588 4.640 0.000 0.000 0.238 182 D C 1.134 177.322 176.300 -0.187 0.000 1.180 182 D CA -0.458 53.557 54.000 0.026 0.000 0.895 182 D CB 0.228 40.996 40.800 -0.053 0.000 1.192 182 D HN 0.108 nan 8.370 nan 0.000 0.438 183 L N 0.435 121.225 121.223 -0.723 0.000 2.042 183 L HA -0.211 4.130 4.340 0.000 0.000 0.210 183 L C 1.990 178.596 176.870 -0.440 0.000 1.076 183 L CA 1.813 56.013 54.840 -1.068 0.000 0.749 183 L CB -0.737 40.536 42.059 -1.310 0.000 0.893 183 L HN 0.469 nan 8.230 nan 0.000 0.432 184 E N -0.714 119.314 120.200 -0.286 0.000 2.058 184 E HA -0.204 4.146 4.350 0.000 0.000 0.194 184 E C 2.060 178.606 176.600 -0.091 0.000 0.997 184 E CA 2.020 58.325 56.400 -0.157 0.000 0.801 184 E CB -0.714 28.938 29.700 -0.081 0.000 0.746 184 E HN 0.573 nan 8.360 nan 0.000 0.450 185 T N 0.736 115.247 114.554 -0.072 0.000 2.867 185 T HA -0.157 4.194 4.350 0.000 0.000 0.268 185 T C 1.724 176.430 174.700 0.012 0.000 1.057 185 T CA 1.081 63.145 62.100 -0.061 0.000 1.136 185 T CB -0.439 68.362 68.868 -0.112 0.000 0.874 185 T HN 0.222 nan 8.240 nan 0.000 0.466 186 Y N 1.826 122.108 120.300 -0.029 0.000 2.181 186 Y HA -0.061 4.490 4.550 0.000 0.000 0.288 186 Y C 1.933 178.071 175.900 0.398 0.000 1.146 186 Y CA 1.177 59.451 58.100 0.290 0.000 1.164 186 Y CB -0.383 38.219 38.460 0.236 0.000 0.982 186 Y HN 0.122 nan 8.280 nan 0.000 0.515 187 L N -0.952 120.346 121.223 0.125 0.000 2.072 187 L HA 0.081 4.421 4.340 0.000 0.000 0.205 187 L C 2.109 179.030 176.870 0.085 0.000 1.079 187 L CA 0.668 55.455 54.840 -0.089 0.000 0.752 187 L CB -1.342 40.515 42.059 -0.338 0.000 0.906 187 L HN 0.486 nan 8.230 nan 0.000 0.436 188 G N 1.620 110.465 108.800 0.075 0.000 2.591 188 G HA2 -0.420 3.540 3.960 0.000 0.000 0.298 188 G HA3 -0.420 3.540 3.960 0.000 0.000 0.298 188 G C 0.394 175.370 174.900 0.126 0.000 1.195 188 G CA 0.496 45.666 45.100 0.117 0.000 0.989 188 G HN 0.537 nan 8.290 nan 0.000 0.551 189 D N 1.552 122.082 120.400 0.217 0.000 2.324 189 D HA 0.444 5.085 4.640 0.000 0.000 0.235 189 D C 1.909 178.392 176.300 0.305 0.000 1.095 189 D CA 1.469 55.614 54.000 0.242 0.000 0.871 189 D CB -0.403 40.577 40.800 0.301 0.000 0.906 189 D HN 0.970 nan 8.370 nan 0.000 0.522 190 A N 0.519 123.533 122.820 0.322 0.000 2.123 190 A HA 0.024 4.344 4.320 0.000 0.000 0.214 190 A C 2.219 179.863 177.584 0.099 0.000 1.152 190 A CA 0.103 52.324 52.037 0.307 0.000 0.728 190 A CB -0.308 18.878 19.000 0.310 0.000 0.814 190 A HN 0.093 nan 8.150 nan 0.000 0.464 191 R N 0.027 120.525 120.500 -0.003 0.000 2.083 191 R HA -0.125 4.215 4.340 0.000 0.000 0.237 191 R C -0.760 175.549 176.300 0.016 0.000 1.137 191 R CA 1.891 57.960 56.100 -0.052 0.000 0.951 191 R CB -1.478 28.792 30.300 -0.049 0.000 0.851 191 R HN 0.358 nan 8.270 nan 0.000 0.434 192 P HA -0.194 nan 4.420 nan 0.000 0.216 192 P C 0.656 177.725 177.300 -0.385 0.000 1.154 192 P CA 1.537 64.454 63.100 -0.305 0.000 0.865 192 P CB -0.082 31.300 31.700 -0.531 0.000 0.789 193 Y N -2.002 118.158 120.300 -0.234 0.000 2.395 193 Y HA 0.001 4.551 4.550 0.000 0.000 0.293 193 Y C 2.478 178.388 175.900 0.016 0.000 1.123 193 Y CA 0.778 58.747 58.100 -0.218 0.000 1.227 193 Y CB -0.908 37.336 38.460 -0.361 0.000 1.012 193 Y HN -0.115 nan 8.280 nan 0.000 0.552 194 M N -0.440 119.299 119.600 0.231 0.000 2.200 194 M HA -0.181 4.300 4.480 0.000 0.000 0.265 194 M C 1.115 177.523 176.300 0.181 0.000 1.066 194 M CA 1.389 56.862 55.300 0.288 0.000 1.127 194 M CB -0.196 32.548 32.600 0.239 0.000 1.379 194 M HN 0.087 nan 8.290 nan 0.000 0.420 195 D N 0.190 120.668 120.400 0.132 0.000 2.310 195 D HA -0.088 4.552 4.640 0.000 0.000 0.212 195 D C 2.015 178.326 176.300 0.019 0.000 0.965 195 D CA 0.903 54.949 54.000 0.077 0.000 0.879 195 D CB -0.207 40.623 40.800 0.051 0.000 0.921 195 D HN 0.156 nan 8.370 nan 0.000 0.510 196 V N 0.630 120.556 119.914 0.019 0.000 2.469 196 V HA -0.217 3.904 4.120 0.000 0.000 0.251 196 V C 2.253 178.440 176.094 0.155 0.000 1.064 196 V CA 1.395 63.723 62.300 0.046 0.000 1.066 196 V CB -0.298 31.578 31.823 0.088 0.000 0.667 196 V HN 0.262 nan 8.190 nan 0.000 0.461 197 M N -1.433 118.265 119.600 0.163 0.000 2.552 197 M HA 0.140 4.620 4.480 0.000 0.000 0.264 197 M C 1.822 178.165 176.300 0.073 0.000 1.159 197 M CA 1.284 56.681 55.300 0.162 0.000 1.176 197 M CB 0.313 32.987 32.600 0.122 0.000 1.327 197 M HN 0.218 nan 8.290 nan 0.000 0.481 198 L N -0.774 120.473 121.223 0.041 0.000 2.354 198 L HA 0.048 4.388 4.340 0.000 0.000 0.212 198 L C 0.515 177.379 176.870 -0.011 0.000 1.091 198 L CA 0.529 55.378 54.840 0.015 0.000 0.828 198 L CB -0.002 42.068 42.059 0.019 0.000 0.973 198 L HN 0.179 nan 8.230 nan 0.000 0.461 199 D N -0.557 119.836 120.400 -0.012 0.000 2.772 199 D HA 0.104 4.744 4.640 0.000 0.000 0.272 199 D C 1.518 177.793 176.300 -0.041 0.000 1.314 199 D CA 0.006 53.984 54.000 -0.035 0.000 0.835 199 D CB 0.361 41.146 40.800 -0.025 0.000 1.080 199 D HN -0.043 nan 8.370 nan 0.000 0.482 200 R N -0.793 119.681 120.500 -0.044 0.000 2.127 200 R HA 0.107 4.448 4.340 0.000 0.000 0.217 200 R C 0.656 176.916 176.300 -0.068 0.000 1.074 200 R CA 0.871 56.922 56.100 -0.081 0.000 0.991 200 R CB 0.227 30.472 30.300 -0.092 0.000 0.895 200 R HN 0.237 nan 8.270 nan 0.000 0.450 201 T N -2.627 111.904 114.554 -0.037 0.000 2.909 201 T HA 0.291 4.641 4.350 0.000 0.000 0.299 201 T C -2.311 172.372 174.700 -0.029 0.000 1.073 201 T CA -1.969 60.115 62.100 -0.028 0.000 0.999 201 T CB 2.588 71.457 68.868 0.002 0.000 1.098 201 T HN -0.221 nan 8.240 nan 0.000 0.477 202 P HA 0.049 nan 4.420 nan 0.000 0.223 202 P C 1.344 178.627 177.300 -0.028 0.000 1.151 202 P CA 0.636 63.714 63.100 -0.037 0.000 0.787 202 P CB -0.240 31.439 31.700 -0.036 0.000 0.788 203 A N -0.262 122.550 122.820 -0.014 0.000 2.206 203 A HA 0.384 4.705 4.320 0.000 0.000 0.211 203 A C 1.276 178.859 177.584 -0.001 0.000 1.158 203 A CA 0.821 52.855 52.037 -0.005 0.000 0.761 203 A CB -1.315 17.688 19.000 0.006 0.000 0.801 203 A HN 0.388 nan 8.150 nan 0.000 0.473 204 G N -0.986 107.811 108.800 -0.005 0.000 2.804 204 G HA2 -0.043 3.917 3.960 0.000 0.000 0.230 204 G HA3 -0.043 3.917 3.960 0.000 0.000 0.230 204 G C 0.131 175.050 174.900 0.031 0.000 1.386 204 G CA -0.032 45.071 45.100 0.005 0.000 0.875 204 G HN 1.463 nan 8.290 nan 0.000 0.557 205 T N -2.871 111.724 114.554 0.069 0.000 2.918 205 T HA 0.682 5.033 4.350 0.000 0.000 0.283 205 T C 0.021 174.723 174.700 0.004 0.000 1.001 205 T CA -0.085 62.041 62.100 0.043 0.000 1.041 205 T CB 2.116 71.015 68.868 0.052 0.000 1.028 205 T HN 1.940 nan 8.240 nan 0.000 0.511 206 V N 0.643 120.457 119.914 -0.167 0.000 2.709 206 V HA 0.715 4.835 4.120 0.000 0.000 0.308 206 V C -0.210 175.617 176.094 -0.444 0.000 1.062 206 V CA -0.965 61.163 62.300 -0.286 0.000 0.901 206 V CB 1.479 33.234 31.823 -0.114 0.000 1.003 206 V HN 1.394 nan 8.190 nan 0.000 0.425 207 A N 7.024 129.454 122.820 -0.650 0.000 2.409 207 A HA 0.610 4.930 4.320 0.000 0.000 0.267 207 A C -0.005 177.475 177.584 -0.173 0.000 1.127 207 A CA -0.288 51.503 52.037 -0.411 0.000 0.795 207 A CB -0.056 18.552 19.000 -0.655 0.000 1.061 207 A HN 0.827 nan 8.150 nan 0.000 0.502 208 I N 2.564 123.117 120.570 -0.029 0.000 2.648 208 I HA 0.103 4.273 4.170 0.000 0.000 0.284 208 I C 1.539 177.700 176.117 0.073 0.000 1.153 208 I CA 0.216 61.533 61.300 0.029 0.000 1.426 208 I CB 0.514 38.557 38.000 0.071 0.000 1.381 208 I HN 0.798 nan 8.210 nan 0.000 0.571 209 G N 4.223 113.055 108.800 0.053 0.000 2.474 209 G HA2 0.374 4.335 3.960 0.000 0.000 0.233 209 G HA3 0.374 4.335 3.960 0.000 0.000 0.233 209 G C 0.337 175.292 174.900 0.092 0.000 1.278 209 G CA 0.364 45.506 45.100 0.070 0.000 0.861 209 G HN 1.207 nan 8.290 nan 0.000 0.567 210 G N 0.180 109.029 108.800 0.081 0.000 3.190 210 G HA2 0.184 4.144 3.960 0.000 0.000 0.686 210 G HA3 0.184 4.144 3.960 0.000 0.000 0.686 210 G C -0.465 174.493 174.900 0.096 0.000 1.033 210 G CA 0.044 45.183 45.100 0.064 0.000 0.797 210 G HN 1.229 nan 8.290 nan 0.000 0.567 211 M N 3.436 123.051 119.600 0.026 0.000 2.046 211 M HA 0.431 4.912 4.480 0.000 0.000 0.309 211 M C 0.603 176.908 176.300 0.008 0.000 0.935 211 M CA -0.800 54.525 55.300 0.041 0.000 0.915 211 M CB 0.934 33.478 32.600 -0.094 0.000 1.474 211 M HN 0.698 nan 8.290 nan 0.000 0.415 212 Q N 3.975 123.856 119.800 0.134 0.000 2.314 212 Q HA 0.384 4.724 4.340 0.000 0.000 0.258 212 Q C -1.356 174.756 176.000 0.186 0.000 0.954 212 Q CA -0.186 55.732 55.803 0.190 0.000 0.890 212 Q CB 0.990 29.922 28.738 0.323 0.000 1.210 212 Q HN 0.577 nan 8.270 nan 0.000 0.410 213 K N 2.880 123.359 120.400 0.132 0.000 2.471 213 K HA 0.579 4.900 4.320 0.000 0.000 0.252 213 K C -1.518 175.291 176.600 0.349 0.000 0.938 213 K CA -0.541 55.744 56.287 -0.004 0.000 0.796 213 K CB 1.341 33.529 32.500 -0.521 0.000 1.161 213 K HN 0.795 nan 8.250 nan 0.000 0.425 214 W N -0.181 121.204 121.300 0.142 0.000 3.075 214 W HA 0.655 5.315 4.660 0.000 0.000 0.334 214 W C -1.765 174.893 176.519 0.232 0.000 1.243 214 W CA -1.161 56.284 57.345 0.166 0.000 1.170 214 W CB 0.555 30.107 29.460 0.152 0.000 1.452 214 W HN 0.094 nan 8.180 nan 0.000 0.572 215 V N 3.379 123.517 119.914 0.373 0.000 2.357 215 V HA 0.420 4.540 4.120 0.000 0.000 0.284 215 V C -0.146 176.124 176.094 0.293 0.000 1.018 215 V CA -0.797 61.653 62.300 0.251 0.000 0.841 215 V CB 0.879 32.822 31.823 0.200 0.000 0.991 215 V HN 0.502 nan 8.190 nan 0.000 0.437 216 I N 7.283 128.006 120.570 0.255 0.000 2.362 216 I HA 0.370 4.540 4.170 0.000 0.000 0.289 216 I C -2.175 174.059 176.117 0.195 0.000 0.994 216 I CA -2.083 59.385 61.300 0.281 0.000 1.158 216 I CB 2.581 40.816 38.000 0.393 0.000 1.315 216 I HN 0.410 nan 8.210 nan 0.000 0.451 217 P HA 0.067 nan 4.420 nan 0.000 0.241 217 P C -0.569 176.794 177.300 0.105 0.000 1.760 217 P CA -0.033 63.133 63.100 0.110 0.000 1.081 217 P CB -0.430 31.323 31.700 0.089 0.000 1.975 218 C N 0.134 119.501 119.300 0.112 0.000 3.173 218 C HA 0.489 4.949 4.460 0.000 0.000 0.310 218 C C 0.008 175.053 174.990 0.093 0.000 1.306 218 C CA -1.264 57.811 59.018 0.095 0.000 1.426 218 C CB 1.143 28.938 27.740 0.092 0.000 1.800 218 C HN 0.332 nan 8.230 nan 0.000 0.470 219 N N 1.546 120.338 118.700 0.154 0.000 2.441 219 N HA 0.028 4.768 4.740 0.000 0.000 0.251 219 N C 1.221 176.684 175.510 -0.078 0.000 1.242 219 N CA 0.506 53.590 53.050 0.057 0.000 0.898 219 N CB 0.613 39.096 38.487 -0.007 0.000 1.100 219 N HN 1.003 nan 8.380 nan 0.000 0.443 220 W N 4.344 125.603 121.300 -0.068 0.000 2.392 220 W HA -0.072 4.589 4.660 0.000 0.000 0.279 220 W C 0.837 177.152 176.519 -0.341 0.000 1.225 220 W CA 0.307 57.547 57.345 -0.175 0.000 1.233 220 W CB -0.443 29.052 29.460 0.059 0.000 1.122 220 W HN 0.510 nan 8.180 nan 0.000 0.561 221 K N 0.277 120.104 120.400 -0.956 0.000 2.211 221 K HA -0.082 4.238 4.320 0.000 0.000 0.203 221 K C 1.900 178.123 176.600 -0.627 0.000 1.050 221 K CA 1.470 57.161 56.287 -0.993 0.000 0.945 221 K CB -0.628 31.156 32.500 -1.193 0.000 0.732 221 K HN 0.088 nan 8.250 nan 0.000 0.451 222 F N 1.106 120.724 119.950 -0.554 0.000 2.102 222 F HA -0.225 4.303 4.527 0.000 0.000 0.298 222 F C 2.580 177.817 175.800 -0.939 0.000 1.105 222 F CA 1.095 58.675 58.000 -0.700 0.000 1.239 222 F CB -0.273 38.188 39.000 -0.898 0.000 0.991 222 F HN 0.044 nan 8.300 nan 0.000 0.474 223 A N -0.095 122.013 122.820 -1.187 0.000 1.897 223 A HA 0.002 4.323 4.320 0.000 0.000 0.215 223 A C 2.313 179.393 177.584 -0.841 0.000 1.181 223 A CA 1.424 52.522 52.037 -1.566 0.000 0.620 223 A CB -1.201 16.281 19.000 -2.530 0.000 0.821 223 A HN 0.297 nan 8.150 nan 0.000 0.443 224 A N -0.501 121.898 122.820 -0.701 0.000 1.930 224 A HA -0.155 4.166 4.320 0.000 0.000 0.217 224 A C 2.052 179.649 177.584 0.021 0.000 1.175 224 A CA 1.671 53.648 52.037 -0.099 0.000 0.627 224 A CB -0.439 18.634 19.000 0.122 0.000 0.815 224 A HN 0.619 nan 8.150 nan 0.000 0.443 225 E N -0.471 119.652 120.200 -0.127 0.000 2.107 225 E HA -0.229 4.122 4.350 0.000 0.000 0.191 225 E C 2.170 178.791 176.600 0.035 0.000 0.982 225 E CA 1.162 57.516 56.400 -0.076 0.000 0.809 225 E CB -0.160 29.486 29.700 -0.090 0.000 0.756 225 E HN 0.782 nan 8.360 nan 0.000 0.459 226 Q N -0.529 119.303 119.800 0.053 0.000 2.084 226 Q HA -0.164 4.176 4.340 0.000 0.000 0.202 226 Q C 1.795 177.808 176.000 0.021 0.000 0.978 226 Q CA 1.465 57.292 55.803 0.039 0.000 0.844 226 Q CB -0.098 28.719 28.738 0.132 0.000 0.898 226 Q HN 0.257 nan 8.270 nan 0.000 0.426 227 F N -0.559 119.450 119.950 0.098 0.000 2.456 227 F HA -0.101 4.426 4.527 0.000 0.000 0.298 227 F C 2.480 178.438 175.800 0.263 0.000 1.104 227 F CA 0.512 58.627 58.000 0.193 0.000 1.435 227 F CB -0.534 38.654 39.000 0.314 0.000 1.078 227 F HN 0.312 nan 8.300 nan 0.000 0.546 228 C N -1.524 117.972 119.300 0.327 0.000 2.466 228 C HA -0.037 4.423 4.460 0.000 0.000 0.278 228 C C 2.693 177.840 174.990 0.261 0.000 1.288 228 C CA 1.691 60.852 59.018 0.237 0.000 1.722 228 C CB -0.750 27.064 27.740 0.124 0.000 2.017 228 C HN 0.433 nan 8.230 nan 0.000 0.488 229 S N -1.817 113.998 115.700 0.192 0.000 2.733 229 S HA 0.164 4.634 4.470 0.000 0.000 0.270 229 S C -0.274 174.370 174.600 0.073 0.000 1.062 229 S CA 0.009 58.307 58.200 0.164 0.000 1.256 229 S CB -0.271 62.966 63.200 0.062 0.000 1.187 229 S HN 0.611 nan 8.310 nan 0.000 0.666 230 D N 1.803 122.123 120.400 -0.135 0.000 2.622 230 D HA 0.297 4.937 4.640 0.000 0.000 0.262 230 D C 0.654 176.915 176.300 -0.065 0.000 1.189 230 D CA -0.261 53.706 54.000 -0.056 0.000 0.985 230 D CB 0.701 41.478 40.800 -0.037 0.000 0.994 230 D HN 0.276 nan 8.370 nan 0.000 0.513 231 M N 1.891 121.476 119.600 -0.024 0.000 2.349 231 M HA -0.001 4.479 4.480 0.000 0.000 0.266 231 M C 1.425 177.945 176.300 0.368 0.000 1.076 231 M CA 1.048 56.411 55.300 0.105 0.000 1.126 231 M CB -0.352 32.260 32.600 0.020 0.000 1.392 231 M HN 0.428 nan 8.290 nan 0.000 0.440 232 Y N 0.339 120.783 120.300 0.240 0.000 2.132 232 Y HA -0.442 4.108 4.550 0.000 0.000 0.280 232 Y C 2.641 178.552 175.900 0.019 0.000 1.193 232 Y CA 2.147 60.267 58.100 0.033 0.000 1.157 232 Y CB -0.299 38.170 38.460 0.015 0.000 0.966 232 Y HN 0.575 nan 8.280 nan 0.000 0.511 233 H N -1.017 118.051 119.070 -0.003 0.000 2.389 233 H HA -0.059 4.497 4.556 0.000 0.000 0.299 233 H C 2.062 177.368 175.328 -0.038 0.000 1.081 233 H CA 1.355 57.343 56.048 -0.101 0.000 1.345 233 H CB -0.834 28.898 29.762 -0.050 0.000 1.393 233 H HN 0.390 nan 8.280 nan 0.000 0.520 234 A N 1.013 123.514 122.820 -0.532 0.000 1.968 234 A HA 0.091 4.411 4.320 0.000 0.000 0.217 234 A C 2.637 180.264 177.584 0.072 0.000 1.169 234 A CA 0.998 52.932 52.037 -0.172 0.000 0.638 234 A CB -0.948 18.032 19.000 -0.034 0.000 0.812 234 A HN 0.594 nan 8.150 nan 0.000 0.446 235 G N -1.201 107.672 108.800 0.121 0.000 2.985 235 G HA2 0.255 4.215 3.960 0.000 0.000 0.209 235 G HA3 0.255 4.215 3.960 0.000 0.000 0.209 235 G C 1.012 175.872 174.900 -0.067 0.000 1.165 235 G CA 1.433 46.642 45.100 0.183 0.000 0.776 235 G HN 0.626 nan 8.290 nan 0.000 0.541 236 T N -3.023 111.428 114.554 -0.173 0.000 2.995 236 T HA 0.172 4.522 4.350 0.000 0.000 0.170 236 T C 2.008 176.612 174.700 -0.160 0.000 0.844 236 T CA 1.398 63.360 62.100 -0.230 0.000 1.137 236 T CB 0.255 68.867 68.868 -0.427 0.000 2.193 236 T HN 0.079 nan 8.240 nan 0.000 0.384 237 T N -1.435 113.004 114.554 -0.191 0.000 2.964 237 T HA 0.180 4.530 4.350 0.000 0.000 0.249 237 T C 2.005 176.596 174.700 -0.181 0.000 1.000 237 T CA 0.830 62.835 62.100 -0.159 0.000 0.992 237 T CB -0.826 67.950 68.868 -0.153 0.000 1.087 237 T HN 0.364 nan 8.240 nan 0.000 0.489 238 T N 1.775 116.180 114.554 -0.249 0.000 2.665 238 T HA -0.123 4.227 4.350 0.000 0.000 0.268 238 T C 1.014 175.450 174.700 -0.441 0.000 1.035 238 T CA 1.464 63.334 62.100 -0.383 0.000 1.151 238 T CB -0.365 68.204 68.868 -0.497 0.000 0.862 238 T HN 0.517 nan 8.240 nan 0.000 0.438 239 H N 0.112 119.126 119.070 -0.093 0.000 2.469 239 H HA 0.401 4.957 4.556 0.000 0.000 0.286 239 H C 1.537 176.772 175.328 -0.154 0.000 1.106 239 H CA -0.306 55.678 56.048 -0.108 0.000 1.055 239 H CB -0.202 29.624 29.762 0.106 0.000 1.618 239 H HN 0.275 nan 8.280 nan 0.000 0.559 240 L N 0.612 121.799 121.223 -0.059 0.000 2.012 240 L HA -0.204 4.137 4.340 0.000 0.000 0.210 240 L C 2.495 179.296 176.870 -0.116 0.000 1.073 240 L CA 1.818 56.615 54.840 -0.070 0.000 0.748 240 L CB -0.265 41.749 42.059 -0.074 0.000 0.891 240 L HN 0.284 nan 8.230 nan 0.000 0.431 241 S N -0.510 115.101 115.700 -0.148 0.000 2.402 241 S HA -0.085 4.385 4.470 0.000 0.000 0.229 241 S C 2.077 176.505 174.600 -0.287 0.000 1.021 241 S CA 0.771 58.865 58.200 -0.176 0.000 0.974 241 S CB -0.947 62.162 63.200 -0.152 0.000 0.800 241 S HN 0.434 nan 8.310 nan 0.000 0.484 242 G N 2.643 111.159 108.800 -0.474 0.000 2.418 242 G HA2 -0.090 3.870 3.960 0.000 0.000 0.217 242 G HA3 -0.090 3.870 3.960 0.000 0.000 0.217 242 G C 1.379 175.821 174.900 -0.765 0.000 1.158 242 G CA 1.014 45.484 45.100 -1.050 0.000 0.771 242 G HN 0.452 nan 8.290 nan 0.000 0.545 243 I N 0.578 120.930 120.570 -0.364 0.000 2.127 243 I HA -0.122 4.048 4.170 0.000 0.000 0.241 243 I C 2.713 178.785 176.117 -0.076 0.000 1.075 243 I CA 0.856 62.121 61.300 -0.059 0.000 1.334 243 I CB -1.240 36.772 38.000 0.020 0.000 1.040 243 I HN 0.144 nan 8.210 nan 0.000 0.405 244 L N 1.369 122.529 121.223 -0.106 0.000 2.089 244 L HA -0.214 4.126 4.340 0.000 0.000 0.213 244 L C 2.484 179.303 176.870 -0.084 0.000 1.079 244 L CA 2.191 56.981 54.840 -0.083 0.000 0.758 244 L CB -0.591 41.414 42.059 -0.090 0.000 0.891 244 L HN 0.234 nan 8.230 nan 0.000 0.433 245 A N -1.420 121.326 122.820 -0.123 0.000 2.014 245 A HA 0.098 4.418 4.320 0.000 0.000 0.218 245 A C 2.215 179.763 177.584 -0.060 0.000 1.163 245 A CA 1.147 53.121 52.037 -0.106 0.000 0.652 245 A CB -0.956 17.952 19.000 -0.154 0.000 0.808 245 A HN 0.510 nan 8.150 nan 0.000 0.449 246 G N 0.009 108.790 108.800 -0.032 0.000 2.656 246 G HA2 0.286 4.247 3.960 0.000 0.000 0.211 246 G HA3 0.286 4.247 3.960 0.000 0.000 0.211 246 G C 0.820 175.733 174.900 0.021 0.000 1.137 246 G CA 0.418 45.532 45.100 0.024 0.000 0.802 246 G HN 0.655 nan 8.290 nan 0.000 0.527 247 I N -0.358 120.216 120.570 0.007 0.000 2.882 247 I HA 0.406 4.577 4.170 0.000 0.000 0.286 247 I C -2.415 173.702 176.117 -0.001 0.000 1.139 247 I CA -2.014 59.289 61.300 0.006 0.000 1.379 247 I CB 0.407 38.407 38.000 0.001 0.000 1.410 247 I HN -0.206 nan 8.210 nan 0.000 0.594 248 P HA 0.108 nan 4.420 nan 0.000 0.266 248 P C -2.005 175.290 177.300 -0.008 0.000 1.195 248 P CA -1.026 62.073 63.100 -0.001 0.000 0.768 248 P CB -0.163 31.538 31.700 0.003 0.000 0.838 249 P HA -0.175 nan 4.420 nan 0.000 0.222 249 P C 0.737 178.030 177.300 -0.013 0.000 1.142 249 P CA 1.392 64.483 63.100 -0.015 0.000 0.788 249 P CB 0.230 31.921 31.700 -0.015 0.000 0.767 250 E N -0.872 119.323 120.200 -0.008 0.000 2.112 250 E HA 0.034 4.384 4.350 0.000 0.000 0.190 250 E C 1.276 177.872 176.600 -0.007 0.000 0.979 250 E CA 0.512 56.907 56.400 -0.007 0.000 0.814 250 E CB -0.414 29.284 29.700 -0.004 0.000 0.762 250 E HN 0.269 nan 8.360 nan 0.000 0.460 251 M N 1.972 121.568 119.600 -0.007 0.000 2.243 251 M HA 0.050 4.531 4.480 0.000 0.000 0.341 251 M C -0.260 176.033 176.300 -0.012 0.000 1.130 251 M CA 0.091 55.387 55.300 -0.007 0.000 1.162 251 M CB 0.573 33.171 32.600 -0.003 0.000 1.497 251 M HN 0.090 nan 8.290 nan 0.000 0.456 252 D N 2.303 122.696 120.400 -0.013 0.000 2.533 252 D HA 0.236 4.876 4.640 0.000 0.000 0.247 252 D C 0.539 176.829 176.300 -0.016 0.000 1.056 252 D CA -0.654 53.335 54.000 -0.018 0.000 1.054 252 D CB 1.040 41.829 40.800 -0.019 0.000 1.400 252 D HN 0.539 nan 8.370 nan 0.000 0.533 253 L N 0.182 121.393 121.223 -0.021 0.000 2.351 253 L HA -0.191 4.149 4.340 0.000 0.000 0.220 253 L C 2.242 179.105 176.870 -0.012 0.000 1.127 253 L CA 1.023 55.852 54.840 -0.019 0.000 0.786 253 L CB -0.429 41.614 42.059 -0.027 0.000 0.914 253 L HN 0.342 nan 8.230 nan 0.000 0.443 254 S N -0.818 114.875 115.700 -0.011 0.000 2.402 254 S HA -0.193 4.277 4.470 0.000 0.000 0.229 254 S C 1.861 176.459 174.600 -0.003 0.000 1.021 254 S CA 0.996 59.192 58.200 -0.007 0.000 0.974 254 S CB -0.045 63.150 63.200 -0.008 0.000 0.800 254 S HN 0.432 nan 8.310 nan 0.000 0.484 255 Q N 0.906 120.705 119.800 -0.003 0.000 2.302 255 Q HA 0.372 4.712 4.340 0.000 0.000 0.202 255 Q C 0.728 176.730 176.000 0.003 0.000 0.936 255 Q CA 0.387 56.191 55.803 0.001 0.000 0.886 255 Q CB -0.160 28.578 28.738 0.001 0.000 0.986 255 Q HN 0.488 nan 8.270 nan 0.000 0.487 256 A N 1.168 123.989 122.820 0.002 0.000 2.522 256 A HA 0.096 4.416 4.320 0.000 0.000 0.256 256 A C -0.124 177.464 177.584 0.006 0.000 1.086 256 A CA -0.154 51.886 52.037 0.005 0.000 0.763 256 A CB 0.011 19.014 19.000 0.005 0.000 1.024 256 A HN 0.143 nan 8.150 nan 0.000 0.502 257 Q N 2.128 121.931 119.800 0.005 0.000 2.304 257 Q HA 0.418 4.758 4.340 0.000 0.000 0.260 257 Q C -0.691 175.305 176.000 -0.006 0.000 0.965 257 Q CA 0.312 56.117 55.803 0.003 0.000 0.898 257 Q CB 0.263 29.002 28.738 0.002 0.000 1.196 257 Q HN 0.615 nan 8.270 nan 0.000 0.402 258 I N 7.189 127.762 120.570 0.005 0.000 2.322 258 I HA 0.274 4.445 4.170 0.000 0.000 0.292 258 I C -1.917 174.194 176.117 -0.011 0.000 1.060 258 I CA -2.166 59.141 61.300 0.012 0.000 1.309 258 I CB 0.743 38.771 38.000 0.046 0.000 1.415 258 I HN 0.536 nan 8.210 nan 0.000 0.492 259 P HA 0.101 nan 4.420 nan 0.000 0.271 259 P C 0.566 177.839 177.300 -0.045 0.000 1.226 259 P CA -0.083 62.830 63.100 -0.311 0.000 0.765 259 P CB 0.778 31.841 31.700 -1.062 0.000 0.835 260 T N -0.852 113.748 114.554 0.078 0.000 2.980 260 T HA 0.217 4.567 4.350 0.000 0.000 0.252 260 T C 0.407 175.248 174.700 0.236 0.000 0.962 260 T CA -0.119 62.140 62.100 0.266 0.000 0.932 260 T CB -0.008 69.029 68.868 0.281 0.000 1.188 260 T HN 0.055 nan 8.240 nan 0.000 0.500 261 K N 1.695 122.206 120.400 0.185 0.000 2.234 261 K HA 0.710 5.031 4.320 0.000 0.000 0.282 261 K C 0.351 177.050 176.600 0.166 0.000 1.039 261 K CA 0.351 56.760 56.287 0.203 0.000 0.928 261 K CB 1.290 33.896 32.500 0.178 0.000 1.039 261 K HN 0.563 nan 8.250 nan 0.000 0.470 262 G N 1.617 110.432 108.800 0.025 0.000 2.315 262 G HA2 0.150 4.110 3.960 0.000 0.000 0.294 262 G HA3 0.150 4.110 3.960 0.000 0.000 0.294 262 G C -1.666 172.915 174.900 -0.533 0.000 1.300 262 G CA -0.868 44.081 45.100 -0.252 0.000 0.843 262 G HN 0.504 nan 8.290 nan 0.000 0.527 263 N N -0.556 117.449 118.700 -1.157 0.000 2.571 263 N HA 0.556 5.297 4.740 0.000 0.000 0.273 263 N C -1.263 173.214 175.510 -1.722 0.000 1.340 263 N CA -0.612 51.696 53.050 -1.237 0.000 0.789 263 N CB 2.668 40.564 38.487 -0.984 0.000 1.514 263 N HN 0.689 nan 8.380 nan 0.000 0.499 264 Q N 0.732 119.902 119.800 -1.049 0.000 2.397 264 Q HA 0.479 4.819 4.340 0.000 0.000 0.275 264 Q C -1.914 173.909 176.000 -0.296 0.000 1.090 264 Q CA -0.662 54.709 55.803 -0.720 0.000 0.809 264 Q CB 2.097 30.594 28.738 -0.402 0.000 1.362 264 Q HN 0.557 nan 8.270 nan 0.000 0.431 265 F N 3.097 122.886 119.950 -0.269 0.000 2.507 265 F HA 0.575 5.102 4.527 0.000 0.000 0.325 265 F C -1.375 174.339 175.800 -0.143 0.000 1.116 265 F CA -0.748 57.151 58.000 -0.167 0.000 0.930 265 F CB 1.421 40.189 39.000 -0.388 0.000 1.146 265 F HN 0.533 nan 8.300 nan 0.000 0.447 266 R N 5.280 125.281 120.500 -0.831 0.000 2.387 266 R HA 0.767 5.108 4.340 0.000 0.000 0.314 266 R C -0.824 174.813 176.300 -1.105 0.000 0.958 266 R CA -0.712 54.891 56.100 -0.828 0.000 0.846 266 R CB 1.370 31.437 30.300 -0.389 0.000 1.147 266 R HN 0.935 nan 8.270 nan 0.000 0.447 267 A N 3.188 125.423 122.820 -0.974 0.000 2.483 267 A HA 0.307 4.627 4.320 0.000 0.000 0.238 267 A C 1.246 178.721 177.584 -0.183 0.000 1.070 267 A CA 0.512 52.276 52.037 -0.456 0.000 0.770 267 A CB 0.461 19.404 19.000 -0.096 0.000 1.008 267 A HN 1.024 nan 8.150 nan 0.000 0.497 268 A N 1.165 124.007 122.820 0.038 0.000 1.940 268 A HA 0.089 4.410 4.320 0.000 0.000 0.219 268 A C 0.604 178.270 177.584 0.138 0.000 1.176 268 A CA 1.702 53.793 52.037 0.089 0.000 0.631 268 A CB -0.266 18.826 19.000 0.153 0.000 0.814 268 A HN 1.325 nan 8.150 nan 0.000 0.446 269 W N -3.433 117.802 121.300 -0.110 0.000 3.296 269 W HA 0.444 5.104 4.660 0.000 0.000 0.314 269 W C 0.407 176.661 176.519 -0.441 0.000 1.238 269 W CA 0.132 57.362 57.345 -0.192 0.000 1.193 269 W CB 0.890 30.298 29.460 -0.088 0.000 1.383 269 W HN 0.779 nan 8.180 nan 0.000 0.545 270 G N 1.688 109.465 108.800 -1.705 0.000 2.255 270 G HA2 0.186 4.146 3.960 0.000 0.000 0.196 270 G HA3 0.186 4.146 3.960 0.000 0.000 0.196 270 G C 1.009 174.637 174.900 -2.121 0.000 0.998 270 G CA 0.537 44.137 45.100 -2.500 0.000 0.656 270 G HN 2.213 nan 8.290 nan 0.000 0.490 271 G N 0.011 108.030 108.800 -1.301 0.000 2.153 271 G HA2 -0.260 3.700 3.960 0.000 0.000 0.252 271 G HA3 -0.260 3.700 3.960 0.000 0.000 0.252 271 G C 0.338 174.967 174.900 -0.452 0.000 0.994 271 G CA 1.019 45.651 45.100 -0.780 0.000 0.698 271 G HN 1.373 nan 8.290 nan 0.000 0.521 272 H N 0.201 119.133 119.070 -0.230 0.000 2.603 272 H HA 0.633 5.190 4.556 0.000 0.000 0.370 272 H C 0.813 176.065 175.328 -0.126 0.000 1.225 272 H CA 0.393 56.406 56.048 -0.059 0.000 1.410 272 H CB 1.325 31.100 29.762 0.022 0.000 1.495 272 H HN 0.904 nan 8.280 nan 0.000 0.602 273 G N -0.851 108.014 108.800 0.108 0.000 2.667 273 G HA2 0.406 4.367 3.960 0.000 0.000 0.294 273 G HA3 0.406 4.367 3.960 0.000 0.000 0.294 273 G C -1.373 173.595 174.900 0.113 0.000 1.467 273 G CA -0.415 44.684 45.100 -0.002 0.000 0.852 273 G HN 0.632 nan 8.290 nan 0.000 0.521 274 S N -1.382 114.391 115.700 0.123 0.000 2.579 274 S HA 0.911 5.382 4.470 0.000 0.000 0.272 274 S C -0.214 174.294 174.600 -0.154 0.000 1.141 274 S CA 0.139 58.325 58.200 -0.023 0.000 0.843 274 S CB 1.858 65.065 63.200 0.012 0.000 1.122 274 S HN 1.884 nan 8.310 nan 0.000 0.468 275 G N 1.379 109.797 108.800 -0.637 0.000 2.659 275 G HA2 0.756 4.716 3.960 0.000 0.000 0.296 275 G HA3 0.756 4.716 3.960 0.000 0.000 0.296 275 G C -1.819 172.845 174.900 -0.393 0.000 1.369 275 G CA -0.643 44.038 45.100 -0.698 0.000 0.937 275 G HN 0.941 nan 8.290 nan 0.000 0.485 276 W N 0.321 121.318 121.300 -0.506 0.000 3.248 276 W HA 0.687 5.348 4.660 0.000 0.000 0.311 276 W C -1.978 174.314 176.519 -0.378 0.000 1.258 276 W CA -1.933 55.174 57.345 -0.397 0.000 1.191 276 W CB 0.825 30.116 29.460 -0.281 0.000 1.389 276 W HN 0.536 nan 8.180 nan 0.000 0.561 277 Y N 1.504 121.823 120.300 0.033 0.000 2.301 277 Y HA 0.550 5.100 4.550 0.000 0.000 0.325 277 Y C 0.300 176.301 175.900 0.168 0.000 1.203 277 Y CA -1.052 57.047 58.100 -0.002 0.000 1.255 277 Y CB 1.597 40.076 38.460 0.031 0.000 1.232 277 Y HN 0.221 nan 8.280 nan 0.000 0.501 278 V N 3.100 123.214 119.914 0.334 0.000 2.448 278 V HA 0.158 4.278 4.120 0.000 0.000 0.295 278 V C -0.693 175.556 176.094 0.258 0.000 1.025 278 V CA -1.127 61.384 62.300 0.352 0.000 0.859 278 V CB 1.389 33.455 31.823 0.404 0.000 0.988 278 V HN 0.880 nan 8.190 nan 0.000 0.431 279 D N 3.741 124.282 120.400 0.234 0.000 2.812 279 D HA -0.166 4.475 4.640 0.000 0.000 0.237 279 D C 0.123 176.496 176.300 0.122 0.000 1.162 279 D CA 0.950 55.050 54.000 0.167 0.000 0.740 279 D CB -0.353 40.536 40.800 0.148 0.000 1.000 279 D HN 0.854 nan 8.370 nan 0.000 0.416 280 E N -0.436 119.833 120.200 0.116 0.000 3.428 280 E HA 0.151 4.501 4.350 0.000 0.000 0.286 280 E C -1.845 174.790 176.600 0.059 0.000 1.204 280 E CA -0.890 55.537 56.400 0.045 0.000 1.015 280 E CB 1.030 30.693 29.700 -0.061 0.000 1.370 280 E HN -0.018 nan 8.360 nan 0.000 0.391 281 P HA -0.074 nan 4.420 nan 0.000 0.226 281 P C 1.320 178.658 177.300 0.062 0.000 1.153 281 P CA 0.746 63.900 63.100 0.090 0.000 0.777 281 P CB 0.396 32.153 31.700 0.096 0.000 0.794 282 G N 1.172 109.995 108.800 0.039 0.000 2.432 282 G HA2 -0.256 3.704 3.960 0.000 0.000 0.219 282 G HA3 -0.256 3.704 3.960 0.000 0.000 0.219 282 G C 1.801 176.717 174.900 0.026 0.000 1.135 282 G CA 1.244 46.360 45.100 0.026 0.000 0.767 282 G HN 0.458 nan 8.290 nan 0.000 0.550 283 S N 0.262 115.971 115.700 0.015 0.000 2.383 283 S HA -0.014 4.457 4.470 0.000 0.000 0.227 283 S C 2.241 176.907 174.600 0.110 0.000 1.026 283 S CA 1.222 59.447 58.200 0.040 0.000 0.981 283 S CB -0.274 62.911 63.200 -0.026 0.000 0.818 283 S HN 0.212 nan 8.310 nan 0.000 0.472 284 L N 0.890 122.183 121.223 0.116 0.000 2.131 284 L HA 0.301 4.641 4.340 0.000 0.000 0.206 284 L C 2.181 179.081 176.870 0.050 0.000 1.087 284 L CA 1.253 56.175 54.840 0.136 0.000 0.767 284 L CB -0.923 41.193 42.059 0.094 0.000 0.917 284 L HN 0.395 nan 8.230 nan 0.000 0.441 285 L N 0.229 121.473 121.223 0.036 0.000 2.046 285 L HA -0.060 4.281 4.340 0.000 0.000 0.208 285 L C 2.430 179.299 176.870 -0.003 0.000 1.077 285 L CA 2.067 56.911 54.840 0.007 0.000 0.747 285 L CB -1.021 41.051 42.059 0.022 0.000 0.896 285 L HN 0.265 nan 8.230 nan 0.000 0.432 286 A N -1.595 121.238 122.820 0.022 0.000 2.015 286 A HA -0.051 4.269 4.320 0.000 0.000 0.219 286 A C 2.107 179.714 177.584 0.037 0.000 1.163 286 A CA 1.770 53.831 52.037 0.040 0.000 0.646 286 A CB -0.614 18.427 19.000 0.068 0.000 0.806 286 A HN 0.339 nan 8.150 nan 0.000 0.448 287 V N -1.505 118.383 119.914 -0.043 0.000 2.581 287 V HA 0.041 4.161 4.120 0.000 0.000 0.240 287 V C 2.035 177.981 176.094 -0.247 0.000 1.054 287 V CA 1.239 63.416 62.300 -0.205 0.000 1.076 287 V CB -0.147 31.350 31.823 -0.543 0.000 0.748 287 V HN 0.459 nan 8.190 nan 0.000 0.474 288 M N -0.532 118.895 119.600 -0.289 0.000 2.313 288 M HA 0.406 4.887 4.480 0.000 0.000 0.273 288 M C 0.890 176.644 176.300 -0.910 0.000 1.049 288 M CA 0.883 55.849 55.300 -0.557 0.000 1.004 288 M CB 0.424 32.855 32.600 -0.282 0.000 1.461 288 M HN 0.491 nan 8.290 nan 0.000 0.514 289 G N 1.976 110.502 108.800 -0.457 0.000 2.746 289 G HA2 -0.140 3.820 3.960 0.000 0.000 0.685 289 G HA3 -0.140 3.820 3.960 0.000 0.000 0.685 289 G C -2.394 172.423 174.900 -0.139 0.000 1.350 289 G CA -0.586 44.362 45.100 -0.254 0.000 0.837 289 G HN 0.094 nan 8.290 nan 0.000 0.564 290 P HA 0.001 nan 4.420 nan 0.000 0.222 290 P C 1.517 178.818 177.300 0.001 0.000 1.153 290 P CA 1.227 64.321 63.100 -0.009 0.000 0.798 290 P CB 0.120 31.827 31.700 0.011 0.000 0.796 291 K N -0.114 120.274 120.400 -0.020 0.000 2.001 291 K HA -0.038 4.282 4.320 0.000 0.000 0.208 291 K C 2.137 178.742 176.600 0.009 0.000 1.048 291 K CA 1.184 57.471 56.287 0.000 0.000 0.932 291 K CB -0.725 31.767 32.500 -0.013 0.000 0.715 291 K HN -0.036 nan 8.250 nan 0.000 0.437 292 V N 1.486 121.341 119.914 -0.098 0.000 2.295 292 V HA -0.234 3.886 4.120 0.000 0.000 0.246 292 V C 2.157 178.317 176.094 0.111 0.000 1.049 292 V CA 2.108 64.345 62.300 -0.105 0.000 1.024 292 V CB -0.722 30.843 31.823 -0.430 0.000 0.648 292 V HN 0.418 nan 8.190 nan 0.000 0.447 293 T N -0.763 113.826 114.554 0.058 0.000 2.737 293 T HA -0.320 4.030 4.350 0.000 0.000 0.269 293 T C 1.911 176.726 174.700 0.191 0.000 1.040 293 T CA 1.927 64.106 62.100 0.132 0.000 1.142 293 T CB -0.241 68.671 68.868 0.072 0.000 0.861 293 T HN 0.379 nan 8.240 nan 0.000 0.456 294 Q N -0.047 119.846 119.800 0.154 0.000 2.049 294 Q HA -0.035 4.305 4.340 0.000 0.000 0.198 294 Q C 1.918 178.036 176.000 0.196 0.000 0.971 294 Q CA 1.327 57.219 55.803 0.149 0.000 0.833 294 Q CB -0.617 28.189 28.738 0.114 0.000 0.896 294 Q HN 0.675 nan 8.270 nan 0.000 0.434 295 Y N -0.837 119.538 120.300 0.125 0.000 2.207 295 Y HA -0.254 4.296 4.550 0.001 0.000 0.287 295 Y C 1.860 177.887 175.900 0.211 0.000 1.156 295 Y CA 1.897 60.090 58.100 0.155 0.000 1.182 295 Y CB -0.240 38.328 38.460 0.181 0.000 0.979 295 Y HN 0.373 nan 8.280 nan 0.000 0.521 296 W N 0.521 121.889 121.300 0.113 0.000 2.494 296 W HA -0.109 4.551 4.660 0.000 0.000 0.286 296 W C 1.736 178.252 176.519 -0.006 0.000 1.218 296 W CA 2.237 59.616 57.345 0.055 0.000 1.313 296 W CB -0.182 29.367 29.460 0.149 0.000 1.105 296 W HN 0.275 nan 8.180 nan 0.000 0.561 297 T N -2.612 112.042 114.554 0.167 0.000 2.990 297 T HA 0.147 4.497 4.350 0.000 0.000 0.249 297 T C 0.241 174.947 174.700 0.009 0.000 1.039 297 T CA 0.198 62.352 62.100 0.090 0.000 1.036 297 T CB 0.567 69.544 68.868 0.182 0.000 0.994 297 T HN -0.226 nan 8.240 nan 0.000 0.489 298 E N 0.476 120.679 120.200 0.005 0.000 2.367 298 E HA 0.619 4.969 4.350 0.000 0.000 0.273 298 E C 0.250 176.830 176.600 -0.033 0.000 0.903 298 E CA -0.166 56.230 56.400 -0.008 0.000 0.764 298 E CB 1.850 31.566 29.700 0.026 0.000 1.252 298 E HN 0.509 nan 8.360 nan 0.000 0.446 299 G N 1.886 110.665 108.800 -0.035 0.000 2.631 299 G HA2 -0.170 3.790 3.960 0.000 0.000 0.504 299 G HA3 -0.170 3.790 3.960 0.000 0.000 0.504 299 G C -2.236 172.623 174.900 -0.068 0.000 1.306 299 G CA -0.421 44.658 45.100 -0.035 0.000 0.897 299 G HN 0.403 nan 8.290 nan 0.000 0.520 300 P HA 0.008 nan 4.420 nan 0.000 0.215 300 P C 2.250 179.487 177.300 -0.104 0.000 1.153 300 P CA 3.078 66.142 63.100 -0.059 0.000 0.853 300 P CB -0.101 31.583 31.700 -0.026 0.000 0.788 301 A N -0.140 122.591 122.820 -0.149 0.000 1.930 301 A HA -0.043 4.277 4.320 0.000 0.000 0.217 301 A C 2.314 179.699 177.584 -0.332 0.000 1.175 301 A CA 1.937 53.823 52.037 -0.251 0.000 0.627 301 A CB -1.532 17.220 19.000 -0.413 0.000 0.815 301 A HN 0.196 nan 8.150 nan 0.000 0.443 302 A N -0.270 122.349 122.820 -0.334 0.000 1.929 302 A HA -0.102 4.218 4.320 0.000 0.000 0.216 302 A C 1.904 179.340 177.584 -0.246 0.000 1.176 302 A CA 1.511 53.347 52.037 -0.334 0.000 0.628 302 A CB -0.397 18.448 19.000 -0.258 0.000 0.816 302 A HN 0.622 nan 8.150 nan 0.000 0.444 303 E N -0.721 119.376 120.200 -0.173 0.000 2.072 303 E HA -0.141 4.209 4.350 0.000 0.000 0.190 303 E C 1.921 178.445 176.600 -0.128 0.000 0.982 303 E CA 1.070 57.393 56.400 -0.129 0.000 0.803 303 E CB -0.224 29.423 29.700 -0.089 0.000 0.755 303 E HN 0.486 nan 8.360 nan 0.000 0.453 304 L N 1.030 122.176 121.223 -0.129 0.000 2.083 304 L HA -0.117 4.223 4.340 0.000 0.000 0.209 304 L C 2.145 178.938 176.870 -0.128 0.000 1.083 304 L CA 1.929 56.703 54.840 -0.110 0.000 0.752 304 L CB -0.525 41.477 42.059 -0.095 0.000 0.899 304 L HN 0.032 nan 8.230 nan 0.000 0.433 305 A N -1.055 121.655 122.820 -0.183 0.000 1.930 305 A HA -0.224 4.096 4.320 0.000 0.000 0.217 305 A C 2.320 179.788 177.584 -0.193 0.000 1.175 305 A CA 1.632 53.543 52.037 -0.210 0.000 0.627 305 A CB -0.592 18.210 19.000 -0.330 0.000 0.815 305 A HN 0.600 nan 8.150 nan 0.000 0.443 306 E N -0.498 119.589 120.200 -0.188 0.000 2.107 306 E HA -0.184 4.166 4.350 0.000 0.000 0.191 306 E C 2.170 178.703 176.600 -0.112 0.000 0.982 306 E CA 0.984 57.290 56.400 -0.156 0.000 0.809 306 E CB -0.082 29.531 29.700 -0.144 0.000 0.756 306 E HN 0.755 nan 8.360 nan 0.000 0.459 307 Q N 0.005 119.749 119.800 -0.093 0.000 2.020 307 Q HA -0.141 4.199 4.340 0.000 0.000 0.202 307 Q C 2.287 178.266 176.000 -0.035 0.000 0.982 307 Q CA 1.351 57.117 55.803 -0.061 0.000 0.838 307 Q CB -0.065 28.638 28.738 -0.058 0.000 0.899 307 Q HN 0.149 nan 8.270 nan 0.000 0.423 308 R N 0.072 120.547 120.500 -0.041 0.000 2.096 308 R HA -0.101 4.240 4.340 0.000 0.000 0.235 308 R C 1.128 177.482 176.300 0.089 0.000 1.127 308 R CA 0.850 56.951 56.100 0.002 0.000 0.968 308 R CB -0.089 30.193 30.300 -0.030 0.000 0.861 308 R HN 0.142 nan 8.270 nan 0.000 0.440 309 L N 0.051 121.259 121.223 -0.025 0.000 2.783 309 L HA 0.167 4.507 4.340 0.000 0.000 0.236 309 L C 1.609 178.351 176.870 -0.213 0.000 1.225 309 L CA 0.100 54.850 54.840 -0.150 0.000 1.026 309 L CB 0.764 42.700 42.059 -0.205 0.000 1.314 309 L HN 0.158 nan 8.230 nan 0.000 0.489 310 G N -1.192 107.568 108.800 -0.067 0.000 2.464 310 G HA2 -0.206 3.754 3.960 0.000 0.000 0.217 310 G HA3 -0.206 3.754 3.960 0.000 0.000 0.217 310 G C 1.408 176.264 174.900 -0.072 0.000 1.138 310 G CA 0.367 45.423 45.100 -0.072 0.000 0.793 310 G HN 0.663 nan 8.290 nan 0.000 0.539 311 H N 0.781 119.802 119.070 -0.082 0.000 2.568 311 H HA 0.012 4.568 4.556 0.000 0.000 0.275 311 H C 1.561 176.842 175.328 -0.079 0.000 1.028 311 H CA 1.497 57.503 56.048 -0.070 0.000 1.173 311 H CB -0.572 29.154 29.762 -0.061 0.000 1.335 311 H HN 0.435 nan 8.280 nan 0.000 0.614 312 T N -5.032 109.288 114.554 -0.391 0.000 2.964 312 T HA 0.329 4.679 4.350 0.000 0.000 0.249 312 T C 1.715 176.281 174.700 -0.224 0.000 1.000 312 T CA 0.502 62.400 62.100 -0.338 0.000 0.992 312 T CB 0.010 68.588 68.868 -0.484 0.000 1.087 312 T HN 0.456 nan 8.240 nan 0.000 0.489 313 G N 1.945 110.622 108.800 -0.205 0.000 2.141 313 G HA2 -0.217 3.744 3.960 0.000 0.000 0.242 313 G HA3 -0.217 3.744 3.960 0.000 0.000 0.242 313 G C -0.008 174.765 174.900 -0.212 0.000 0.982 313 G CA 0.171 45.170 45.100 -0.167 0.000 0.662 313 G HN 0.574 nan 8.290 nan 0.000 0.527 314 M N 1.638 121.094 119.600 -0.241 0.000 2.185 314 M HA 0.299 4.779 4.480 0.000 0.000 0.357 314 M C -1.864 174.333 176.300 -0.172 0.000 1.260 314 M CA -1.559 53.596 55.300 -0.242 0.000 1.124 314 M CB 0.998 33.461 32.600 -0.228 0.000 1.600 314 M HN -0.049 nan 8.290 nan 0.000 0.467 315 P HA 0.062 nan 4.420 nan 0.000 0.238 315 P C 0.858 178.171 177.300 0.022 0.000 1.794 315 P CA -0.171 62.900 63.100 -0.049 0.000 1.088 315 P CB -0.459 31.231 31.700 -0.017 0.000 1.923 316 V N 1.237 121.118 119.914 -0.056 0.000 2.594 316 V HA -0.198 3.922 4.120 0.000 0.000 0.253 316 V C 2.033 178.105 176.094 -0.036 0.000 1.069 316 V CA 1.163 63.425 62.300 -0.063 0.000 1.082 316 V CB -1.290 30.416 31.823 -0.194 0.000 0.680 316 V HN 0.205 nan 8.190 nan 0.000 0.469 317 R N 0.085 120.541 120.500 -0.074 0.000 2.236 317 R HA 0.137 4.477 4.340 0.000 0.000 0.208 317 R C 2.269 178.664 176.300 0.157 0.000 1.036 317 R CA 0.818 56.893 56.100 -0.042 0.000 1.001 317 R CB -0.161 30.091 30.300 -0.080 0.000 0.896 317 R HN 0.513 nan 8.270 nan 0.000 0.464 318 R N -0.348 120.259 120.500 0.178 0.000 2.312 318 R HA 0.215 4.555 4.340 0.000 0.000 0.205 318 R C 0.169 176.664 176.300 0.324 0.000 0.904 318 R CA 0.105 56.346 56.100 0.236 0.000 1.052 318 R CB 0.411 30.836 30.300 0.208 0.000 1.014 318 R HN 0.033 nan 8.270 nan 0.000 0.503 319 M N 1.977 121.788 119.600 0.351 0.000 2.069 319 M HA 0.185 4.665 4.480 0.000 0.000 0.349 319 M C -0.524 175.994 176.300 0.363 0.000 1.194 319 M CA -0.516 54.996 55.300 0.353 0.000 1.081 319 M CB 1.413 34.113 32.600 0.167 0.000 1.500 319 M HN -0.170 nan 8.290 nan 0.000 0.438 320 V N -0.112 119.969 119.914 0.277 0.000 3.046 320 V HA 0.980 5.100 4.120 0.000 0.000 0.316 320 V C 0.724 176.860 176.094 0.070 0.000 1.104 320 V CA -0.337 62.022 62.300 0.097 0.000 1.006 320 V CB 1.364 33.265 31.823 0.129 0.000 1.058 320 V HN 1.012 nan 8.190 nan 0.000 0.440 321 G N 0.700 109.395 108.800 -0.175 0.000 2.249 321 G HA2 -0.283 3.678 3.960 0.000 0.000 0.273 321 G HA3 -0.283 3.678 3.960 0.000 0.000 0.273 321 G C 0.204 174.979 174.900 -0.209 0.000 1.036 321 G CA 0.886 45.884 45.100 -0.170 0.000 0.824 321 G HN 1.242 nan 8.290 nan 0.000 0.504 322 Q N 0.083 119.717 119.800 -0.277 0.000 2.364 322 Q HA 0.434 4.774 4.340 0.000 0.000 0.267 322 Q C 0.630 176.568 176.000 -0.104 0.000 0.999 322 Q CA 0.032 55.761 55.803 -0.123 0.000 0.886 322 Q CB 0.296 29.006 28.738 -0.046 0.000 1.243 322 Q HN 0.865 nan 8.270 nan 0.000 0.415 323 H N 1.885 120.927 119.070 -0.048 0.000 2.747 323 H HA 0.759 5.315 4.556 0.000 0.000 0.371 323 H C -1.112 174.212 175.328 -0.005 0.000 1.161 323 H CA -1.090 54.937 56.048 -0.035 0.000 1.167 323 H CB 1.532 31.238 29.762 -0.094 0.000 1.732 323 H HN 0.608 nan 8.280 nan 0.000 0.544 324 M N 1.664 121.283 119.600 0.032 0.000 2.471 324 M HA 0.421 4.901 4.480 0.000 0.000 0.284 324 M C -1.831 174.326 176.300 -0.239 0.000 1.203 324 M CA -0.237 54.950 55.300 -0.187 0.000 0.915 324 M CB 2.591 34.915 32.600 -0.461 0.000 1.734 324 M HN 0.894 nan 8.290 nan 0.000 0.485 325 T N 4.371 118.896 114.554 -0.048 0.000 2.848 325 T HA 0.570 4.921 4.350 0.000 0.000 0.285 325 T C -0.780 174.014 174.700 0.156 0.000 0.995 325 T CA -0.547 61.593 62.100 0.066 0.000 0.970 325 T CB 1.310 70.325 68.868 0.245 0.000 0.976 325 T HN 0.418 nan 8.240 nan 0.000 0.441 326 I N 3.764 124.479 120.570 0.241 0.000 2.291 326 I HA 0.270 4.441 4.170 0.000 0.000 0.290 326 I C 0.277 176.707 176.117 0.522 0.000 1.050 326 I CA -1.034 60.480 61.300 0.357 0.000 1.245 326 I CB -0.154 38.054 38.000 0.346 0.000 1.405 326 I HN 0.661 nan 8.210 nan 0.000 0.478 327 F N 10.300 130.556 119.950 0.511 0.000 2.642 327 F HA 0.048 4.575 4.527 0.001 0.000 0.371 327 F C -1.164 174.885 175.800 0.415 0.000 1.120 327 F CA -0.409 57.792 58.000 0.335 0.000 1.331 327 F CB 0.611 39.668 39.000 0.094 0.000 1.044 327 F HN 0.393 nan 8.300 nan 0.000 0.594 328 P HA -0.021 nan 4.420 nan 0.000 0.220 328 P C 0.492 177.694 177.300 -0.164 0.000 1.154 328 P CA 1.611 64.041 63.100 -1.117 0.000 0.830 328 P CB 0.137 30.874 31.700 -1.604 0.000 0.803 329 T N -5.047 109.530 114.554 0.039 0.000 3.275 329 T HA 0.179 4.529 4.350 0.000 0.000 0.298 329 T C 0.212 175.022 174.700 0.185 0.000 0.988 329 T CA -0.366 61.913 62.100 0.299 0.000 0.936 329 T CB -1.451 67.569 68.868 0.253 0.000 1.159 329 T HN 0.024 nan 8.240 nan 0.000 0.519 330 C N 3.069 122.498 119.300 0.216 0.000 2.227 330 C HA 0.735 5.195 4.460 0.000 0.000 0.333 330 C C 0.056 175.154 174.990 0.182 0.000 1.145 330 C CA -0.178 58.962 59.018 0.204 0.000 1.643 330 C CB -1.717 26.287 27.740 0.439 0.000 2.185 330 C HN 0.563 nan 8.230 nan 0.000 0.497 331 S N 5.410 121.088 115.700 -0.036 0.000 2.482 331 S HA 0.891 5.361 4.470 0.000 0.000 0.303 331 S C -0.733 173.859 174.600 -0.013 0.000 1.091 331 S CA -0.368 57.772 58.200 -0.100 0.000 1.057 331 S CB 0.958 64.021 63.200 -0.229 0.000 1.031 331 S HN 0.766 nan 8.310 nan 0.000 0.485 332 F N 0.060 120.090 119.950 0.134 0.000 2.643 332 F HA 0.729 5.256 4.527 0.000 0.000 0.314 332 F C -1.464 174.480 175.800 0.240 0.000 1.096 332 F CA -1.457 56.608 58.000 0.107 0.000 0.953 332 F CB 1.079 40.095 39.000 0.028 0.000 1.345 332 F HN 0.241 nan 8.300 nan 0.000 0.468 333 L N 2.035 123.457 121.223 0.332 0.000 2.408 333 L HA 0.375 4.715 4.340 0.000 0.000 0.257 333 L C -2.132 174.769 176.870 0.052 0.000 1.053 333 L CA -1.623 53.301 54.840 0.140 0.000 0.922 333 L CB 1.435 43.548 42.059 0.091 0.000 1.261 333 L HN 0.383 nan 8.230 nan 0.000 0.458 334 P HA -0.174 nan 4.420 nan 0.000 0.216 334 P C 1.422 178.655 177.300 -0.110 0.000 1.157 334 P CA 1.545 64.716 63.100 0.117 0.000 0.880 334 P CB 0.187 32.004 31.700 0.196 0.000 0.791 335 T N -1.835 112.415 114.554 -0.507 0.000 2.915 335 T HA -0.074 4.277 4.350 0.000 0.000 0.269 335 T C 1.216 175.592 174.700 -0.539 0.000 1.071 335 T CA 1.164 62.618 62.100 -1.077 0.000 1.132 335 T CB -0.850 67.295 68.868 -1.204 0.000 0.878 335 T HN 0.188 nan 8.240 nan 0.000 0.479 336 F N 0.615 120.530 119.950 -0.058 0.000 2.695 336 F HA 0.314 4.841 4.527 0.000 0.000 0.303 336 F C 0.803 176.735 175.800 0.220 0.000 1.091 336 F CA -0.789 57.300 58.000 0.149 0.000 1.300 336 F CB -0.118 38.986 39.000 0.174 0.000 1.071 336 F HN -0.041 nan 8.300 nan 0.000 0.578 337 N N 1.198 120.017 118.700 0.198 0.000 2.741 337 N HA -0.260 4.480 4.740 0.000 0.000 0.251 337 N C -0.506 175.054 175.510 0.084 0.000 1.112 337 N CA 0.509 53.596 53.050 0.061 0.000 0.750 337 N CB -1.774 36.600 38.487 -0.188 0.000 1.119 337 N HN 0.405 nan 8.380 nan 0.000 0.561 338 N N 0.693 119.477 118.700 0.141 0.000 2.455 338 N HA 0.409 5.149 4.740 0.000 0.000 0.280 338 N C -0.603 174.903 175.510 -0.007 0.000 1.055 338 N CA -0.052 53.047 53.050 0.083 0.000 0.961 338 N CB 0.805 39.344 38.487 0.087 0.000 1.121 338 N HN 0.162 nan 8.380 nan 0.000 0.476 339 I N 3.453 123.885 120.570 -0.229 0.000 2.545 339 I HA 0.448 4.618 4.170 0.000 0.000 0.292 339 I C -0.116 175.703 176.117 -0.497 0.000 1.040 339 I CA -0.931 60.138 61.300 -0.386 0.000 1.068 339 I CB 2.070 39.598 38.000 -0.787 0.000 1.251 339 I HN 0.461 nan 8.210 nan 0.000 0.424 340 R N 5.849 126.065 120.500 -0.473 0.000 2.740 340 R HA 0.704 5.044 4.340 0.000 0.000 0.273 340 R C -1.940 173.922 176.300 -0.730 0.000 0.998 340 R CA -0.777 54.965 56.100 -0.595 0.000 0.900 340 R CB 2.020 31.848 30.300 -0.786 0.000 1.223 340 R HN 0.542 nan 8.270 nan 0.000 0.466 341 I N 1.207 121.408 120.570 -0.615 0.000 2.378 341 I HA 0.382 4.552 4.170 0.000 0.000 0.291 341 I C -0.789 174.859 176.117 -0.781 0.000 0.992 341 I CA -0.815 60.101 61.300 -0.640 0.000 1.154 341 I CB 1.393 39.124 38.000 -0.448 0.000 1.315 341 I HN 0.462 nan 8.210 nan 0.000 0.448 342 W N 4.980 126.091 121.300 -0.315 0.000 2.332 342 W HA 0.379 5.039 4.660 0.000 0.000 0.306 342 W C 0.056 176.362 176.519 -0.354 0.000 1.149 342 W CA -0.589 56.593 57.345 -0.270 0.000 1.271 342 W CB 0.141 29.552 29.460 -0.081 0.000 1.243 342 W HN 0.339 nan 8.180 nan 0.000 0.459 343 H N 4.450 123.462 119.070 -0.096 0.000 2.552 343 H HA 0.222 4.778 4.556 0.000 0.000 0.311 343 H C -2.013 173.188 175.328 -0.213 0.000 1.071 343 H CA -2.475 53.396 56.048 -0.295 0.000 1.307 343 H CB 0.845 30.290 29.762 -0.528 0.000 1.416 343 H HN 0.096 nan 8.280 nan 0.000 0.464 344 P HA 0.131 nan 4.420 nan 0.000 0.276 344 P C 0.199 177.480 177.300 -0.032 0.000 1.230 344 P CA -0.463 62.588 63.100 -0.082 0.000 0.776 344 P CB 1.160 32.659 31.700 -0.335 0.000 0.888 345 R N 2.094 122.597 120.500 0.004 0.000 2.711 345 R HA 0.491 4.832 4.340 0.000 0.000 0.350 345 R C 0.609 176.804 176.300 -0.176 0.000 1.146 345 R CA -0.252 55.814 56.100 -0.058 0.000 1.190 345 R CB 0.251 30.526 30.300 -0.043 0.000 1.312 345 R HN 0.918 nan 8.270 nan 0.000 0.635 346 G N 1.521 110.014 108.800 -0.512 0.000 2.592 346 G HA2 -0.175 3.785 3.960 0.000 0.000 0.684 346 G HA3 -0.175 3.785 3.960 0.000 0.000 0.684 346 G C -2.206 172.177 174.900 -0.862 0.000 1.291 346 G CA -0.717 43.773 45.100 -1.018 0.000 0.891 346 G HN -0.009 nan 8.290 nan 0.000 0.544 347 P HA 0.005 nan 4.420 nan 0.000 0.223 347 P C 0.814 178.097 177.300 -0.027 0.000 1.151 347 P CA 1.072 64.094 63.100 -0.130 0.000 0.787 347 P CB 0.102 31.795 31.700 -0.011 0.000 0.788 348 N N -0.357 118.306 118.700 -0.062 0.000 2.204 348 N HA 0.111 4.852 4.740 0.000 0.000 0.219 348 N C 0.085 175.607 175.510 0.020 0.000 1.151 348 N CA 0.207 53.261 53.050 0.006 0.000 0.867 348 N CB 1.356 39.846 38.487 0.005 0.000 1.043 348 N HN 0.336 nan 8.380 nan 0.000 0.516 349 E N 0.705 120.911 120.200 0.010 0.000 2.375 349 E HA 0.418 4.768 4.350 0.000 0.000 0.280 349 E C -1.512 175.127 176.600 0.066 0.000 0.972 349 E CA -0.597 55.829 56.400 0.042 0.000 0.782 349 E CB 2.148 31.861 29.700 0.022 0.000 1.229 349 E HN 0.086 nan 8.360 nan 0.000 0.439 350 I N -1.387 119.242 120.570 0.099 0.000 3.095 350 I HA 0.590 4.760 4.170 0.000 0.000 0.310 350 I C -0.845 175.345 176.117 0.121 0.000 1.196 350 I CA -0.916 60.453 61.300 0.116 0.000 0.985 350 I CB 2.272 40.367 38.000 0.159 0.000 1.250 350 I HN 0.323 nan 8.210 nan 0.000 0.446 351 E N 2.068 122.340 120.200 0.120 0.000 2.191 351 E HA 0.582 4.932 4.350 0.000 0.000 0.274 351 E C -1.345 175.331 176.600 0.125 0.000 0.948 351 E CA -1.011 55.495 56.400 0.176 0.000 0.802 351 E CB 2.880 32.775 29.700 0.324 0.000 1.137 351 E HN 0.425 nan 8.360 nan 0.000 0.397 352 V N 3.206 123.096 119.914 -0.040 0.000 2.334 352 V HA 0.206 4.327 4.120 0.000 0.000 0.281 352 V C -1.141 174.850 176.094 -0.171 0.000 1.016 352 V CA -0.782 61.322 62.300 -0.327 0.000 0.832 352 V CB 0.261 31.491 31.823 -0.989 0.000 0.999 352 V HN 0.604 nan 8.190 nan 0.000 0.439 353 W N 3.870 124.930 121.300 -0.400 0.000 2.278 353 W HA 0.774 5.434 4.660 0.000 0.000 0.317 353 W C 0.183 176.622 176.519 -0.134 0.000 1.030 353 W CA -0.940 56.303 57.345 -0.170 0.000 1.334 353 W CB 1.487 30.919 29.460 -0.047 0.000 1.215 353 W HN 0.610 nan 8.180 nan 0.000 0.405 354 A N 5.173 128.094 122.820 0.167 0.000 2.355 354 A HA 0.954 5.274 4.320 0.000 0.000 0.317 354 A C -1.235 176.553 177.584 0.340 0.000 1.094 354 A CA -0.529 51.608 52.037 0.166 0.000 0.764 354 A CB 0.916 20.056 19.000 0.234 0.000 1.230 354 A HN 0.544 nan 8.150 nan 0.000 0.448 355 F N -0.718 119.310 119.950 0.130 0.000 2.675 355 F HA 0.893 5.421 4.527 0.000 0.000 0.324 355 F C -0.308 175.574 175.800 0.136 0.000 1.106 355 F CA -0.847 57.242 58.000 0.149 0.000 0.970 355 F CB 1.475 40.588 39.000 0.189 0.000 1.385 355 F HN 0.353 nan 8.300 nan 0.000 0.489 356 T N 2.293 117.010 114.554 0.272 0.000 2.863 356 T HA 0.646 4.996 4.350 0.000 0.000 0.285 356 T C -0.664 174.103 174.700 0.111 0.000 1.009 356 T CA -0.608 61.571 62.100 0.132 0.000 0.989 356 T CB 1.645 70.613 68.868 0.167 0.000 1.004 356 T HN 0.547 nan 8.240 nan 0.000 0.455 357 L N 2.552 123.772 121.223 -0.006 0.000 2.334 357 L HA 0.922 5.262 4.340 0.000 0.000 0.270 357 L C -0.324 176.447 176.870 -0.166 0.000 1.018 357 L CA -1.244 53.544 54.840 -0.087 0.000 0.811 357 L CB 1.616 43.620 42.059 -0.092 0.000 1.271 357 L HN 0.448 nan 8.230 nan 0.000 0.443 358 V N -2.878 116.937 119.914 -0.165 0.000 3.049 358 V HA 0.444 4.564 4.120 0.000 0.000 0.309 358 V C -1.039 175.001 176.094 -0.091 0.000 1.148 358 V CA -1.127 61.060 62.300 -0.187 0.000 0.990 358 V CB 1.953 33.706 31.823 -0.117 0.000 1.039 358 V HN 0.536 nan 8.190 nan 0.000 0.430 359 D N 1.812 122.197 120.400 -0.025 0.000 2.493 359 D HA 0.332 4.972 4.640 0.000 0.000 0.240 359 D C 1.271 177.586 176.300 0.025 0.000 1.142 359 D CA 0.886 54.913 54.000 0.046 0.000 0.872 359 D CB 1.854 42.754 40.800 0.165 0.000 1.173 359 D HN 0.942 nan 8.370 nan 0.000 0.467 360 A N 3.448 126.278 122.820 0.017 0.000 1.940 360 A HA -0.217 4.103 4.320 0.000 0.000 0.219 360 A C 1.362 178.959 177.584 0.022 0.000 1.176 360 A CA 1.676 53.718 52.037 0.008 0.000 0.631 360 A CB -0.137 18.868 19.000 0.009 0.000 0.814 360 A HN 0.626 nan 8.150 nan 0.000 0.446 361 D N -0.533 119.893 120.400 0.042 0.000 2.342 361 D HA 0.416 5.056 4.640 0.000 0.000 0.221 361 D C 0.512 176.860 176.300 0.080 0.000 1.101 361 D CA 0.346 54.376 54.000 0.051 0.000 0.837 361 D CB -0.648 40.181 40.800 0.048 0.000 0.938 361 D HN 0.376 nan 8.370 nan 0.000 0.508 362 A N 1.305 124.174 122.820 0.083 0.000 2.445 362 A HA 0.420 4.740 4.320 0.000 0.000 0.242 362 A C -2.183 175.415 177.584 0.024 0.000 1.075 362 A CA -0.895 51.184 52.037 0.070 0.000 0.777 362 A CB -0.220 18.759 19.000 -0.036 0.000 1.013 362 A HN 0.064 nan 8.150 nan 0.000 0.493 363 P HA 0.170 nan 4.420 nan 0.000 0.267 363 P C 0.860 178.157 177.300 -0.006 0.000 1.200 363 P CA 0.626 63.736 63.100 0.017 0.000 0.772 363 P CB 0.669 32.388 31.700 0.031 0.000 0.855 364 A N 3.156 125.980 122.820 0.008 0.000 1.940 364 A HA -0.244 4.076 4.320 0.000 0.000 0.219 364 A C 1.875 179.464 177.584 0.009 0.000 1.176 364 A CA 2.027 54.070 52.037 0.009 0.000 0.631 364 A CB -1.137 17.870 19.000 0.013 0.000 0.814 364 A HN 0.751 nan 8.150 nan 0.000 0.446 365 E N -0.654 119.549 120.200 0.005 0.000 2.274 365 E HA -0.061 4.290 4.350 0.000 0.000 0.194 365 E C 1.678 178.273 176.600 -0.009 0.000 0.996 365 E CA 1.029 57.433 56.400 0.006 0.000 0.840 365 E CB -0.320 29.386 29.700 0.010 0.000 0.772 365 E HN 0.603 nan 8.360 nan 0.000 0.491 366 I N 1.231 121.776 120.570 -0.042 0.000 2.400 366 I HA -0.139 4.031 4.170 0.000 0.000 0.248 366 I C 2.286 178.418 176.117 0.023 0.000 1.109 366 I CA 0.837 62.075 61.300 -0.104 0.000 1.425 366 I CB 0.044 37.854 38.000 -0.316 0.000 1.094 366 I HN -0.024 nan 8.210 nan 0.000 0.425 367 K N 0.225 120.650 120.400 0.042 0.000 2.097 367 K HA -0.248 4.072 4.320 0.000 0.000 0.206 367 K C 1.999 178.674 176.600 0.126 0.000 1.049 367 K CA 1.491 57.843 56.287 0.108 0.000 0.933 367 K CB -0.111 32.414 32.500 0.043 0.000 0.717 367 K HN 0.141 nan 8.250 nan 0.000 0.442 368 E N 1.368 121.612 120.200 0.074 0.000 2.107 368 E HA -0.149 4.201 4.350 0.000 0.000 0.191 368 E C 1.725 178.376 176.600 0.085 0.000 0.982 368 E CA 1.219 57.659 56.400 0.067 0.000 0.809 368 E CB 0.107 29.829 29.700 0.037 0.000 0.756 368 E HN 0.135 nan 8.360 nan 0.000 0.459 369 E N -0.466 119.776 120.200 0.069 0.000 2.106 369 E HA -0.170 4.180 4.350 0.000 0.000 0.192 369 E C 1.971 178.642 176.600 0.119 0.000 0.984 369 E CA 0.933 57.386 56.400 0.088 0.000 0.806 369 E CB -0.378 29.297 29.700 -0.041 0.000 0.750 369 E HN 0.489 nan 8.360 nan 0.000 0.458 370 Y N 0.866 121.226 120.300 0.101 0.000 2.181 370 Y HA -0.165 4.385 4.550 0.000 0.000 0.288 370 Y C 2.774 178.753 175.900 0.132 0.000 1.146 370 Y CA 1.476 59.647 58.100 0.119 0.000 1.164 370 Y CB -0.047 38.465 38.460 0.086 0.000 0.982 370 Y HN -0.030 nan 8.280 nan 0.000 0.515 371 R N 0.462 121.113 120.500 0.251 0.000 2.070 371 R HA -0.189 4.151 4.340 0.000 0.000 0.233 371 R C 2.431 178.800 176.300 0.116 0.000 1.137 371 R CA 1.673 57.873 56.100 0.166 0.000 0.945 371 R CB -0.259 30.109 30.300 0.113 0.000 0.845 371 R HN 0.220 nan 8.270 nan 0.000 0.430 372 R N -0.953 119.588 120.500 0.067 0.000 2.115 372 R HA -0.112 4.228 4.340 0.000 0.000 0.226 372 R C 1.911 178.149 176.300 -0.103 0.000 1.100 372 R CA 1.597 57.676 56.100 -0.035 0.000 0.980 372 R CB -0.090 30.152 30.300 -0.095 0.000 0.875 372 R HN 0.421 nan 8.270 nan 0.000 0.445 373 H N -0.618 118.441 119.070 -0.018 0.000 2.462 373 H HA 0.066 4.622 4.556 0.000 0.000 0.292 373 H C 1.784 177.061 175.328 -0.086 0.000 1.049 373 H CA 1.185 57.189 56.048 -0.073 0.000 1.334 373 H CB 0.132 29.838 29.762 -0.093 0.000 1.404 373 H HN 0.248 nan 8.280 nan 0.000 0.544 374 N N 0.194 118.992 118.700 0.162 0.000 2.142 374 N HA -0.110 4.630 4.740 0.000 0.000 0.186 374 N C 1.670 177.248 175.510 0.114 0.000 1.023 374 N CA 1.127 54.309 53.050 0.220 0.000 0.852 374 N CB 0.108 38.779 38.487 0.306 0.000 0.998 374 N HN 0.297 nan 8.380 nan 0.000 0.424 375 I N 1.045 121.651 120.570 0.059 0.000 2.179 375 I HA -0.239 3.931 4.170 0.000 0.000 0.242 375 I C 2.691 178.771 176.117 -0.062 0.000 1.088 375 I CA 0.924 62.230 61.300 0.011 0.000 1.357 375 I CB -0.232 37.767 38.000 -0.003 0.000 1.051 375 I HN 0.086 nan 8.210 nan 0.000 0.409 376 R N 0.843 121.275 120.500 -0.112 0.000 2.096 376 R HA -0.162 4.178 4.340 0.000 0.000 0.235 376 R C 1.913 178.106 176.300 -0.179 0.000 1.127 376 R CA 1.663 57.673 56.100 -0.150 0.000 0.968 376 R CB -0.020 30.163 30.300 -0.194 0.000 0.861 376 R HN 0.421 nan 8.270 nan 0.000 0.440 377 N N -1.081 117.425 118.700 -0.324 0.000 2.436 377 N HA -0.014 4.726 4.740 0.000 0.000 0.178 377 N C 0.486 175.719 175.510 -0.461 0.000 1.026 377 N CA 0.939 53.638 53.050 -0.584 0.000 0.880 377 N CB 0.273 37.839 38.487 -1.535 0.000 1.061 377 N HN 0.135 nan 8.380 nan 0.000 0.434 378 F N 0.469 120.485 119.950 0.109 0.000 2.729 378 F HA 0.319 4.847 4.527 0.000 0.000 0.315 378 F C 1.149 177.046 175.800 0.162 0.000 1.102 378 F CA -0.959 57.147 58.000 0.177 0.000 1.204 378 F CB -0.404 38.726 39.000 0.216 0.000 1.052 378 F HN -0.198 nan 8.300 nan 0.000 0.551 379 S N 0.378 116.146 115.700 0.113 0.000 2.661 379 S HA 0.594 5.064 4.470 0.000 0.000 0.265 379 S C 1.729 176.007 174.600 -0.538 0.000 1.225 379 S CA -0.064 58.046 58.200 -0.151 0.000 0.986 379 S CB 1.190 64.322 63.200 -0.114 0.000 1.008 379 S HN 0.141 nan 8.310 nan 0.000 0.565 380 A N 0.504 122.657 122.820 -1.112 0.000 1.940 380 A HA 0.120 4.441 4.320 0.000 0.000 0.219 380 A C 1.956 179.246 177.584 -0.491 0.000 1.176 380 A CA 1.635 52.944 52.037 -1.214 0.000 0.631 380 A CB -1.614 16.692 19.000 -1.157 0.000 0.814 380 A HN 1.222 nan 8.150 nan 0.000 0.446 381 G N -0.654 107.954 108.800 -0.320 0.000 3.284 381 G HA2 0.411 4.372 3.960 0.000 0.000 0.236 381 G HA3 0.411 4.372 3.960 0.000 0.000 0.236 381 G C 0.685 175.503 174.900 -0.136 0.000 1.158 381 G CA 0.413 45.404 45.100 -0.182 0.000 0.774 381 G HN 0.726 nan 8.290 nan 0.000 0.545 382 G N 0.047 108.771 108.800 -0.127 0.000 2.491 382 G HA2 0.301 4.261 3.960 0.000 0.000 0.238 382 G HA3 0.301 4.261 3.960 0.000 0.000 0.238 382 G C 1.303 176.168 174.900 -0.058 0.000 1.277 382 G CA 0.265 45.319 45.100 -0.076 0.000 0.851 382 G HN 0.565 nan 8.290 nan 0.000 0.573 383 V N -0.062 119.795 119.914 -0.095 0.000 2.913 383 V HA 0.001 4.122 4.120 0.000 0.000 0.260 383 V C 1.847 177.787 176.094 -0.256 0.000 1.098 383 V CA 1.311 63.505 62.300 -0.177 0.000 1.121 383 V CB -0.930 30.750 31.823 -0.238 0.000 0.714 383 V HN 0.539 nan 8.190 nan 0.000 0.487 384 F N 0.582 120.468 119.950 -0.106 0.000 2.315 384 F HA 0.258 4.785 4.527 0.000 0.000 0.284 384 F C 2.442 178.348 175.800 0.176 0.000 1.049 384 F CA 1.221 59.203 58.000 -0.030 0.000 1.323 384 F CB -0.412 38.463 39.000 -0.208 0.000 1.113 384 F HN 0.102 nan 8.300 nan 0.000 0.544 385 E N 0.628 121.056 120.200 0.381 0.000 2.118 385 E HA -0.238 4.112 4.350 0.000 0.000 0.195 385 E C 2.029 178.742 176.600 0.188 0.000 0.992 385 E CA 1.449 58.067 56.400 0.364 0.000 0.804 385 E CB -0.227 29.690 29.700 0.361 0.000 0.741 385 E HN 0.383 nan 8.360 nan 0.000 0.458 386 Q N -0.153 119.695 119.800 0.081 0.000 2.077 386 Q HA -0.208 4.132 4.340 0.000 0.000 0.206 386 Q C 1.533 177.524 176.000 -0.016 0.000 0.989 386 Q CA 1.732 57.537 55.803 0.005 0.000 0.853 386 Q CB -0.094 28.621 28.738 -0.038 0.000 0.907 386 Q HN 0.371 nan 8.270 nan 0.000 0.418 387 D N 0.081 120.477 120.400 -0.007 0.000 2.224 387 D HA -0.105 4.535 4.640 0.000 0.000 0.205 387 D C 1.287 177.468 176.300 -0.199 0.000 0.965 387 D CA 0.698 54.643 54.000 -0.092 0.000 0.852 387 D CB -0.172 40.562 40.800 -0.108 0.000 0.947 387 D HN 0.214 nan 8.370 nan 0.000 0.494 388 D N 0.595 120.879 120.400 -0.194 0.000 2.078 388 D HA -0.110 4.530 4.640 0.000 0.000 0.193 388 D C 2.194 177.942 176.300 -0.920 0.000 0.990 388 D CA 1.415 55.032 54.000 -0.639 0.000 0.827 388 D CB -0.483 39.985 40.800 -0.553 0.000 0.975 388 D HN 0.253 nan 8.370 nan 0.000 0.451 389 G N 0.723 109.281 108.800 -0.404 0.000 2.450 389 G HA2 -0.301 3.659 3.960 0.000 0.000 0.220 389 G HA3 -0.301 3.659 3.960 0.000 0.000 0.220 389 G C 1.589 176.456 174.900 -0.054 0.000 1.130 389 G CA 1.058 46.118 45.100 -0.067 0.000 0.760 389 G HN 0.242 nan 8.290 nan 0.000 0.557 390 E N 1.160 121.295 120.200 -0.108 0.000 2.077 390 E HA -0.102 4.248 4.350 0.000 0.000 0.193 390 E C 2.206 178.739 176.600 -0.111 0.000 0.989 390 E CA 1.698 58.047 56.400 -0.084 0.000 0.800 390 E CB -0.504 29.143 29.700 -0.088 0.000 0.746 390 E HN 0.617 nan 8.360 nan 0.000 0.452 391 N N -0.827 117.751 118.700 -0.203 0.000 2.080 391 N HA -0.143 4.597 4.740 0.000 0.000 0.189 391 N C 1.448 176.895 175.510 -0.104 0.000 1.036 391 N CA 1.357 54.293 53.050 -0.189 0.000 0.846 391 N CB -0.294 38.037 38.487 -0.260 0.000 1.015 391 N HN 0.239 nan 8.380 nan 0.000 0.423 392 W N 1.158 122.353 121.300 -0.176 0.000 2.338 392 W HA -0.050 4.610 4.660 0.000 0.000 0.304 392 W C 2.122 178.495 176.519 -0.244 0.000 1.212 392 W CA 0.302 57.476 57.345 -0.285 0.000 1.264 392 W CB -1.292 28.070 29.460 -0.163 0.000 1.142 392 W HN -0.080 nan 8.180 nan 0.000 0.512 393 V N 0.369 120.349 119.914 0.110 0.000 2.392 393 V HA -0.274 3.846 4.120 0.000 0.000 0.249 393 V C 2.149 178.234 176.094 -0.014 0.000 1.059 393 V CA 2.385 64.717 62.300 0.054 0.000 1.051 393 V CB -0.781 31.082 31.823 0.067 0.000 0.658 393 V HN 0.013 nan 8.190 nan 0.000 0.455 394 E N -0.208 119.964 120.200 -0.047 0.000 2.216 394 E HA -0.045 4.305 4.350 0.000 0.000 0.192 394 E C 1.939 178.473 176.600 -0.110 0.000 0.988 394 E CA 0.725 57.085 56.400 -0.067 0.000 0.834 394 E CB -0.159 29.500 29.700 -0.069 0.000 0.772 394 E HN 0.621 nan 8.360 nan 0.000 0.479 395 I N 0.061 120.515 120.570 -0.193 0.000 2.202 395 I HA -0.236 3.934 4.170 0.000 0.000 0.242 395 I C 2.273 178.256 176.117 -0.224 0.000 1.091 395 I CA 0.962 62.080 61.300 -0.303 0.000 1.368 395 I CB -0.163 37.432 38.000 -0.676 0.000 1.058 395 I HN 0.127 nan 8.210 nan 0.000 0.410 396 Q N 1.290 120.979 119.800 -0.186 0.000 2.170 396 Q HA -0.237 4.103 4.340 0.000 0.000 0.203 396 Q C 2.007 178.002 176.000 -0.009 0.000 0.976 396 Q CA 1.678 57.453 55.803 -0.047 0.000 0.858 396 Q CB -0.108 28.631 28.738 0.001 0.000 0.907 396 Q HN 0.253 nan 8.270 nan 0.000 0.433 397 K N -0.822 119.565 120.400 -0.022 0.000 2.057 397 K HA -0.031 4.290 4.320 0.000 0.000 0.206 397 K C 1.878 178.475 176.600 -0.004 0.000 1.050 397 K CA 1.781 58.065 56.287 -0.005 0.000 0.935 397 K CB -0.994 31.501 32.500 -0.008 0.000 0.715 397 K HN 0.231 nan 8.250 nan 0.000 0.439 398 G N 0.974 109.760 108.800 -0.024 0.000 2.442 398 G HA2 -0.204 3.757 3.960 0.000 0.000 0.219 398 G HA3 -0.204 3.757 3.960 0.000 0.000 0.219 398 G C 1.348 176.250 174.900 0.004 0.000 1.141 398 G CA 0.981 46.071 45.100 -0.017 0.000 0.763 398 G HN 0.325 nan 8.290 nan 0.000 0.554 399 L N -0.041 121.190 121.223 0.014 0.000 2.622 399 L HA 0.091 4.432 4.340 0.000 0.000 0.233 399 L C 2.799 179.705 176.870 0.060 0.000 1.156 399 L CA 0.075 54.943 54.840 0.048 0.000 0.866 399 L CB -0.163 41.949 42.059 0.088 0.000 0.980 399 L HN 0.221 nan 8.230 nan 0.000 0.448 400 R N 0.153 120.683 120.500 0.050 0.000 2.189 400 R HA 0.017 4.358 4.340 0.000 0.000 0.218 400 R C 1.247 177.589 176.300 0.071 0.000 1.074 400 R CA 0.483 56.618 56.100 0.058 0.000 0.991 400 R CB -0.220 30.107 30.300 0.045 0.000 0.883 400 R HN 0.290 nan 8.270 nan 0.000 0.457 401 G N -0.604 108.234 108.800 0.063 0.000 2.539 401 G HA2 -0.053 3.907 3.960 0.000 0.000 0.258 401 G HA3 -0.053 3.907 3.960 0.000 0.000 0.258 401 G C -0.080 174.887 174.900 0.113 0.000 1.202 401 G CA -0.442 44.707 45.100 0.082 0.000 0.851 401 G HN 0.141 nan 8.290 nan 0.000 0.556 402 Y N 0.834 121.148 120.300 0.025 0.000 2.153 402 Y HA 0.003 4.553 4.550 0.000 0.000 0.289 402 Y C 2.503 178.419 175.900 0.026 0.000 1.127 402 Y CA 1.748 59.864 58.100 0.027 0.000 1.131 402 Y CB 0.157 38.630 38.460 0.021 0.000 0.995 402 Y HN 0.342 nan 8.280 nan 0.000 0.505 403 K N 0.614 120.936 120.400 -0.130 0.000 2.283 403 K HA -0.014 4.306 4.320 0.000 0.000 0.202 403 K C 2.154 178.668 176.600 -0.143 0.000 1.048 403 K CA 0.914 57.076 56.287 -0.208 0.000 0.948 403 K CB -0.626 31.854 32.500 -0.032 0.000 0.742 403 K HN 0.474 nan 8.250 nan 0.000 0.458 404 A N 1.386 124.161 122.820 -0.075 0.000 2.015 404 A HA -0.104 4.216 4.320 0.000 0.000 0.219 404 A C 1.723 179.278 177.584 -0.048 0.000 1.163 404 A CA 1.197 53.208 52.037 -0.043 0.000 0.646 404 A CB -0.066 18.929 19.000 -0.009 0.000 0.806 404 A HN 0.194 nan 8.150 nan 0.000 0.448 405 K N 0.031 120.382 120.400 -0.081 0.000 2.372 405 K HA 0.057 4.378 4.320 0.000 0.000 0.200 405 K C 1.442 177.971 176.600 -0.118 0.000 1.022 405 K CA 0.691 56.943 56.287 -0.058 0.000 1.125 405 K CB 0.280 32.775 32.500 -0.008 0.000 0.855 405 K HN 0.587 nan 8.250 nan 0.000 0.524 406 S N -0.336 115.243 115.700 -0.202 0.000 2.503 406 S HA 0.085 4.555 4.470 0.000 0.000 0.215 406 S C 0.645 175.173 174.600 -0.121 0.000 1.003 406 S CA -0.231 57.827 58.200 -0.236 0.000 0.910 406 S CB 0.246 63.198 63.200 -0.415 0.000 0.790 406 S HN 0.119 nan 8.310 nan 0.000 0.514 407 Q N 1.746 121.494 119.800 -0.087 0.000 2.394 407 Q HA 0.516 4.856 4.340 0.000 0.000 0.273 407 Q C -2.902 173.074 176.000 -0.041 0.000 1.089 407 Q CA -2.602 53.168 55.803 -0.054 0.000 0.812 407 Q CB 2.176 30.886 28.738 -0.047 0.000 1.353 407 Q HN 0.218 nan 8.270 nan 0.000 0.438 408 P HA 0.116 nan 4.420 nan 0.000 0.272 408 P C -0.775 176.504 177.300 -0.035 0.000 1.223 408 P CA -0.063 63.013 63.100 -0.041 0.000 0.784 408 P CB 0.823 32.498 31.700 -0.042 0.000 0.923 409 L N 1.798 122.997 121.223 -0.041 0.000 2.399 409 L HA 0.301 4.641 4.340 0.000 0.000 0.266 409 L C 1.050 177.895 176.870 -0.041 0.000 1.114 409 L CA -0.638 54.184 54.840 -0.029 0.000 0.804 409 L CB 0.253 42.306 42.059 -0.010 0.000 1.146 409 L HN 0.390 nan 8.230 nan 0.000 0.451 410 N N 1.303 119.990 118.700 -0.022 0.000 2.401 410 N HA 0.365 5.106 4.740 0.000 0.000 0.255 410 N C -0.410 175.089 175.510 -0.020 0.000 1.110 410 N CA -0.062 52.977 53.050 -0.019 0.000 0.949 410 N CB 0.870 39.354 38.487 -0.005 0.000 1.110 410 N HN 0.688 nan 8.380 nan 0.000 0.490 411 A N 3.685 126.485 122.820 -0.034 0.000 3.214 411 A HA 0.201 4.522 4.320 0.000 0.000 0.304 411 A C 0.232 177.801 177.584 -0.026 0.000 0.969 411 A CA -0.441 51.581 52.037 -0.025 0.000 0.986 411 A CB 0.163 19.142 19.000 -0.035 0.000 1.073 411 A HN 0.815 nan 8.150 nan 0.000 0.487 412 Q N -0.224 119.559 119.800 -0.028 0.000 2.219 412 Q HA 0.273 4.613 4.340 0.000 0.000 0.209 412 Q C 0.308 176.286 176.000 -0.036 0.000 0.854 412 Q CA -0.100 55.686 55.803 -0.029 0.000 0.960 412 Q CB 0.433 29.156 28.738 -0.024 0.000 1.116 412 Q HN 0.777 nan 8.270 nan 0.000 0.500 413 M N 0.614 120.182 119.600 -0.053 0.000 2.307 413 M HA 0.127 4.607 4.480 0.000 0.000 0.346 413 M C 0.533 176.806 176.300 -0.045 0.000 1.552 413 M CA 1.020 56.275 55.300 -0.076 0.000 1.116 413 M CB 0.201 32.708 32.600 -0.154 0.000 1.889 413 M HN 0.450 nan 8.290 nan 0.000 0.460 414 G N 4.081 112.867 108.800 -0.022 0.000 2.147 414 G HA2 -0.254 3.707 3.960 0.000 0.000 0.244 414 G HA3 -0.254 3.707 3.960 0.000 0.000 0.244 414 G C -0.318 174.575 174.900 -0.012 0.000 1.005 414 G CA -0.178 44.921 45.100 -0.002 0.000 0.713 414 G HN 0.656 nan 8.290 nan 0.000 0.515 415 L N 0.870 122.082 121.223 -0.019 0.000 2.615 415 L HA 0.471 4.811 4.340 0.000 0.000 0.271 415 L C 1.661 178.522 176.870 -0.016 0.000 1.183 415 L CA 1.881 56.709 54.840 -0.021 0.000 0.933 415 L CB 0.071 42.117 42.059 -0.022 0.000 1.199 415 L HN 1.541 nan 8.230 nan 0.000 0.487 416 G N 4.100 112.889 108.800 -0.018 0.000 2.155 416 G HA2 -0.320 3.640 3.960 0.000 0.000 0.257 416 G HA3 -0.320 3.640 3.960 0.000 0.000 0.257 416 G C 1.047 175.946 174.900 -0.002 0.000 0.983 416 G CA 0.565 45.657 45.100 -0.012 0.000 0.676 416 G HN 0.646 nan 8.290 nan 0.000 0.528 417 R N -0.236 120.265 120.500 0.001 0.000 2.468 417 R HA 0.305 4.645 4.340 0.000 0.000 0.280 417 R C 0.710 177.027 176.300 0.027 0.000 0.963 417 R CA 0.249 56.358 56.100 0.014 0.000 1.083 417 R CB 0.695 31.004 30.300 0.014 0.000 1.200 417 R HN 0.272 nan 8.270 nan 0.000 0.541 418 S N 1.463 117.173 115.700 0.018 0.000 2.616 418 S HA 0.285 4.755 4.470 0.000 0.000 0.277 418 S C -0.518 174.110 174.600 0.046 0.000 1.234 418 S CA -0.502 57.714 58.200 0.028 0.000 1.028 418 S CB 1.078 64.276 63.200 -0.003 0.000 0.988 418 S HN 0.281 nan 8.310 nan 0.000 0.522 419 Q N 0.097 119.944 119.800 0.079 0.000 2.462 419 Q HA 0.490 4.830 4.340 0.000 0.000 0.285 419 Q C -0.345 175.734 176.000 0.132 0.000 1.035 419 Q CA -0.951 54.908 55.803 0.094 0.000 0.799 419 Q CB 0.773 29.570 28.738 0.098 0.000 1.452 419 Q HN 0.498 nan 8.270 nan 0.000 0.404 420 T N -2.793 111.833 114.554 0.121 0.000 3.122 420 T HA 0.306 4.657 4.350 0.000 0.000 0.250 420 T C 0.752 175.546 174.700 0.157 0.000 1.067 420 T CA 0.238 62.426 62.100 0.147 0.000 0.966 420 T CB 0.022 68.959 68.868 0.116 0.000 1.002 420 T HN 0.733 nan 8.240 nan 0.000 0.542 421 G N 0.694 109.586 108.800 0.153 0.000 4.804 421 G HA2 0.320 4.280 3.960 0.000 0.000 0.310 421 G HA3 0.320 4.280 3.960 0.000 0.000 0.310 421 G C -0.687 174.305 174.900 0.153 0.000 1.389 421 G CA -0.591 44.586 45.100 0.129 0.000 1.106 421 G HN 0.603 nan 8.290 nan 0.000 0.595 422 H N 1.461 120.611 119.070 0.134 0.000 2.527 422 H HA 0.360 4.916 4.556 0.000 0.000 0.321 422 H C -0.842 174.536 175.328 0.084 0.000 1.087 422 H CA -1.375 54.763 56.048 0.149 0.000 1.337 422 H CB 2.298 32.223 29.762 0.272 0.000 1.440 422 H HN 0.060 nan 8.280 nan 0.000 0.490 423 P HA -0.136 nan 4.420 nan 0.000 0.217 423 P C 0.170 177.424 177.300 -0.075 0.000 1.150 423 P CA 1.159 64.196 63.100 -0.105 0.000 0.832 423 P CB 0.619 32.212 31.700 -0.180 0.000 0.787 424 D N -1.312 119.063 120.400 -0.043 0.000 2.324 424 D HA 0.091 4.731 4.640 0.000 0.000 0.212 424 D C 0.325 176.284 176.300 -0.568 0.000 0.984 424 D CA 0.579 54.313 54.000 -0.443 0.000 0.885 424 D CB -0.051 40.214 40.800 -0.891 0.000 0.996 424 D HN 0.261 nan 8.370 nan 0.000 0.505 425 F N 1.847 122.001 119.950 0.340 0.000 2.507 425 F HA 0.347 4.875 4.527 0.000 0.000 0.328 425 F C -2.198 173.740 175.800 0.229 0.000 1.136 425 F CA -2.421 55.698 58.000 0.198 0.000 0.930 425 F CB 2.255 41.438 39.000 0.305 0.000 1.166 425 F HN -0.316 nan 8.300 nan 0.000 0.436 426 P HA 0.413 nan 4.420 nan 0.000 0.275 426 P C 0.295 177.828 177.300 0.389 0.000 1.228 426 P CA 0.281 63.521 63.100 0.234 0.000 0.786 426 P CB 1.464 33.204 31.700 0.067 0.000 0.927 427 G N 2.148 111.157 108.800 0.349 0.000 2.610 427 G HA2 -0.209 3.751 3.960 0.000 0.000 0.304 427 G HA3 -0.209 3.751 3.960 0.000 0.000 0.304 427 G C -0.539 174.569 174.900 0.346 0.000 1.309 427 G CA -0.683 44.667 45.100 0.417 0.000 0.906 427 G HN 0.706 nan 8.290 nan 0.000 0.521 428 N N -0.124 118.726 118.700 0.249 0.000 2.400 428 N HA 0.408 5.149 4.740 0.000 0.000 0.267 428 N C -0.072 175.518 175.510 0.134 0.000 1.208 428 N CA 0.285 53.409 53.050 0.122 0.000 0.951 428 N CB 0.498 38.982 38.487 -0.005 0.000 1.227 428 N HN 0.692 nan 8.380 nan 0.000 0.488 429 V N 1.929 121.948 119.914 0.175 0.000 2.555 429 V HA 0.814 4.935 4.120 0.000 0.000 0.302 429 V C 0.929 177.065 176.094 0.069 0.000 1.038 429 V CA -0.544 61.847 62.300 0.151 0.000 0.887 429 V CB 1.445 33.412 31.823 0.240 0.000 0.991 429 V HN 0.690 nan 8.190 nan 0.000 0.434 430 G N 1.933 110.719 108.800 -0.025 0.000 3.251 430 G HA2 0.493 4.453 3.960 0.000 0.000 0.248 430 G HA3 0.493 4.453 3.960 0.000 0.000 0.248 430 G C -1.603 173.266 174.900 -0.052 0.000 1.320 430 G CA -0.633 44.462 45.100 -0.009 0.000 0.982 430 G HN 0.448 nan 8.290 nan 0.000 0.575 431 Y N -0.185 120.029 120.300 -0.142 0.000 2.326 431 Y HA 0.314 4.864 4.550 0.000 0.000 0.333 431 Y C 1.625 177.345 175.900 -0.300 0.000 1.240 431 Y CA -0.028 57.960 58.100 -0.186 0.000 1.365 431 Y CB 1.627 40.032 38.460 -0.091 0.000 1.289 431 Y HN 0.278 nan 8.280 nan 0.000 0.548 432 V N 5.715 124.965 119.914 -1.106 0.000 2.380 432 V HA -0.275 3.846 4.120 0.000 0.000 0.251 432 V C -0.097 175.489 176.094 -0.847 0.000 1.063 432 V CA 1.768 63.400 62.300 -1.114 0.000 1.055 432 V CB -0.720 30.344 31.823 -1.265 0.000 0.657 432 V HN 0.652 nan 8.190 nan 0.000 0.455 433 Y N 0.955 120.774 120.300 -0.801 0.000 2.676 433 Y HA 0.722 5.272 4.550 0.000 0.000 0.338 433 Y C 0.277 176.060 175.900 -0.195 0.000 1.057 433 Y CA -0.523 57.376 58.100 -0.336 0.000 1.314 433 Y CB 0.030 38.408 38.460 -0.136 0.000 1.164 433 Y HN 0.295 nan 8.280 nan 0.000 0.509 434 A N 1.823 124.611 122.820 -0.053 0.000 2.601 434 A HA 0.724 5.045 4.320 0.000 0.000 0.291 434 A C -0.389 177.162 177.584 -0.056 0.000 1.075 434 A CA -0.918 51.086 52.037 -0.055 0.000 0.671 434 A CB 1.196 20.171 19.000 -0.042 0.000 1.277 434 A HN 0.557 nan 8.150 nan 0.000 0.417 435 E N -0.240 119.931 120.200 -0.047 0.000 2.869 435 E HA 0.121 4.472 4.350 0.000 0.000 0.207 435 E C 0.487 177.071 176.600 -0.026 0.000 0.986 435 E CA -0.116 56.271 56.400 -0.021 0.000 1.131 435 E CB 0.887 30.583 29.700 -0.007 0.000 1.098 435 E HN 0.655 nan 8.360 nan 0.000 0.459 436 E N 1.189 121.358 120.200 -0.052 0.000 2.047 436 E HA -0.126 4.224 4.350 0.000 0.000 0.191 436 E C 1.885 178.426 176.600 -0.098 0.000 0.987 436 E CA 1.617 57.973 56.400 -0.073 0.000 0.799 436 E CB -0.034 29.616 29.700 -0.083 0.000 0.752 436 E HN 0.296 nan 8.360 nan 0.000 0.449 437 A N 0.768 123.523 122.820 -0.109 0.000 1.940 437 A HA -0.083 4.237 4.320 0.000 0.000 0.219 437 A C 2.419 179.950 177.584 -0.088 0.000 1.176 437 A CA 2.164 54.122 52.037 -0.131 0.000 0.631 437 A CB -1.001 17.938 19.000 -0.103 0.000 0.814 437 A HN 0.383 nan 8.150 nan 0.000 0.446 438 A N -0.238 122.566 122.820 -0.027 0.000 1.873 438 A HA -0.147 4.173 4.320 0.000 0.000 0.215 438 A C 2.231 179.868 177.584 0.088 0.000 1.186 438 A CA 1.468 53.521 52.037 0.026 0.000 0.616 438 A CB -0.490 18.580 19.000 0.117 0.000 0.823 438 A HN 0.531 nan 8.150 nan 0.000 0.442 439 R N -0.887 119.652 120.500 0.065 0.000 2.105 439 R HA -0.129 4.212 4.340 0.000 0.000 0.239 439 R C 2.289 178.605 176.300 0.028 0.000 1.135 439 R CA 1.151 57.290 56.100 0.066 0.000 0.967 439 R CB -0.567 29.731 30.300 -0.004 0.000 0.861 439 R HN 0.552 nan 8.270 nan 0.000 0.442 440 G N 0.471 109.232 108.800 -0.063 0.000 2.422 440 G HA2 -0.246 3.714 3.960 0.000 0.000 0.218 440 G HA3 -0.246 3.714 3.960 0.000 0.000 0.218 440 G C 1.371 176.176 174.900 -0.158 0.000 1.140 440 G CA 0.222 45.250 45.100 -0.120 0.000 0.775 440 G HN 0.173 nan 8.290 nan 0.000 0.545 441 M N -0.797 118.689 119.600 -0.191 0.000 2.156 441 M HA 0.038 4.519 4.480 0.000 0.000 0.264 441 M C 2.266 178.390 176.300 -0.293 0.000 1.067 441 M CA 1.247 56.369 55.300 -0.296 0.000 1.131 441 M CB -0.026 32.392 32.600 -0.303 0.000 1.368 441 M HN 0.374 nan 8.290 nan 0.000 0.416 442 Y N -1.641 118.618 120.300 -0.067 0.000 2.395 442 Y HA -0.222 4.329 4.550 0.000 0.000 0.293 442 Y C 2.383 178.309 175.900 0.044 0.000 1.123 442 Y CA 1.500 59.568 58.100 -0.053 0.000 1.227 442 Y CB -0.539 37.830 38.460 -0.152 0.000 1.012 442 Y HN 0.426 nan 8.280 nan 0.000 0.552 443 H N -1.050 118.043 119.070 0.038 0.000 2.326 443 H HA -0.199 4.358 4.556 0.000 0.000 0.301 443 H C 2.197 177.459 175.328 -0.109 0.000 1.081 443 H CA 2.309 58.340 56.048 -0.027 0.000 1.334 443 H CB -0.199 29.525 29.762 -0.064 0.000 1.385 443 H HN 0.333 nan 8.280 nan 0.000 0.504 444 H N -1.212 117.654 119.070 -0.341 0.000 2.357 444 H HA -0.119 4.437 4.556 0.000 0.000 0.301 444 H C 2.061 177.063 175.328 -0.543 0.000 1.082 444 H CA 1.805 57.493 56.048 -0.601 0.000 1.342 444 H CB -0.631 28.578 29.762 -0.923 0.000 1.389 444 H HN 0.560 nan 8.280 nan 0.000 0.511 445 W N 0.688 121.615 121.300 -0.621 0.000 2.318 445 W HA -0.302 4.359 4.660 0.000 0.000 0.313 445 W C 2.423 178.771 176.519 -0.286 0.000 1.221 445 W CA 2.277 59.449 57.345 -0.288 0.000 1.266 445 W CB -0.390 29.061 29.460 -0.016 0.000 1.150 445 W HN 0.251 nan 8.180 nan 0.000 0.496 446 M N 1.115 120.654 119.600 -0.102 0.000 2.108 446 M HA -0.227 4.253 4.480 0.000 0.000 0.261 446 M C 1.954 177.967 176.300 -0.479 0.000 1.066 446 M CA 2.022 57.136 55.300 -0.310 0.000 1.107 446 M CB -0.908 31.639 32.600 -0.089 0.000 1.356 446 M HN 0.144 nan 8.290 nan 0.000 0.406 447 R N -0.362 119.827 120.500 -0.519 0.000 2.070 447 R HA -0.098 4.242 4.340 0.000 0.000 0.233 447 R C 2.331 178.324 176.300 -0.511 0.000 1.137 447 R CA 1.911 57.716 56.100 -0.491 0.000 0.945 447 R CB -0.417 29.585 30.300 -0.497 0.000 0.845 447 R HN 0.469 nan 8.270 nan 0.000 0.430 448 M N -0.102 119.106 119.600 -0.655 0.000 2.202 448 M HA -0.171 4.310 4.480 0.000 0.000 0.262 448 M C 2.164 178.149 176.300 -0.524 0.000 1.063 448 M CA 1.401 56.344 55.300 -0.595 0.000 1.097 448 M CB -0.120 32.142 32.600 -0.563 0.000 1.382 448 M HN 0.161 nan 8.290 nan 0.000 0.413 449 M N -0.670 118.553 119.600 -0.628 0.000 2.349 449 M HA -0.056 4.425 4.480 0.000 0.000 0.266 449 M C 2.074 178.119 176.300 -0.424 0.000 1.076 449 M CA 1.416 56.350 55.300 -0.611 0.000 1.126 449 M CB -0.706 31.312 32.600 -0.970 0.000 1.392 449 M HN 0.321 nan 8.290 nan 0.000 0.440 450 S N -1.514 113.958 115.700 -0.379 0.000 2.540 450 S HA 0.191 4.661 4.470 0.000 0.000 0.222 450 S C 0.290 174.764 174.600 -0.210 0.000 1.008 450 S CA -0.466 57.581 58.200 -0.255 0.000 0.939 450 S CB 0.243 63.310 63.200 -0.222 0.000 0.865 450 S HN 0.402 nan 8.310 nan 0.000 0.499 451 E N 2.773 122.821 120.200 -0.253 0.000 2.141 451 E HA 0.279 4.630 4.350 0.000 0.000 0.259 451 E C -2.101 174.353 176.600 -0.242 0.000 0.883 451 E CA -2.370 53.902 56.400 -0.213 0.000 0.744 451 E CB 1.727 31.305 29.700 -0.203 0.000 1.150 451 E HN 0.162 nan 8.360 nan 0.000 0.420 452 P HA -0.134 nan 4.420 nan 0.000 0.220 452 P C 0.462 177.653 177.300 -0.181 0.000 1.148 452 P CA 0.821 63.820 63.100 -0.168 0.000 0.803 452 P CB 0.471 32.110 31.700 -0.102 0.000 0.782 453 S N -1.887 113.722 115.700 -0.153 0.000 2.537 453 S HA 0.316 4.786 4.470 0.000 0.000 0.301 453 S C 0.224 174.770 174.600 -0.090 0.000 1.092 453 S CA -0.771 57.378 58.200 -0.086 0.000 1.048 453 S CB 0.487 63.685 63.200 -0.003 0.000 1.053 453 S HN -0.010 nan 8.310 nan 0.000 0.501 454 W N 2.767 124.090 121.300 0.038 0.000 2.519 454 W HA 0.087 4.747 4.660 0.000 0.000 0.266 454 W C 2.398 178.945 176.519 0.047 0.000 1.253 454 W CA 0.535 57.918 57.345 0.064 0.000 1.274 454 W CB -0.131 29.370 29.460 0.068 0.000 1.114 454 W HN 0.903 nan 8.180 nan 0.000 0.596 455 A N 0.084 123.045 122.820 0.235 0.000 2.024 455 A HA -0.244 4.076 4.320 0.000 0.000 0.220 455 A C 1.954 179.606 177.584 0.115 0.000 1.164 455 A CA 2.464 54.587 52.037 0.144 0.000 0.643 455 A CB -1.173 17.882 19.000 0.093 0.000 0.806 455 A HN 0.329 nan 8.150 nan 0.000 0.451 456 T N -3.217 111.395 114.554 0.097 0.000 3.010 456 T HA 0.195 4.545 4.350 0.000 0.000 0.252 456 T C 1.790 176.564 174.700 0.123 0.000 1.047 456 T CA 0.802 62.946 62.100 0.074 0.000 1.140 456 T CB -0.299 68.581 68.868 0.020 0.000 0.885 456 T HN 0.225 nan 8.240 nan 0.000 0.464 457 L N 1.163 122.481 121.223 0.159 0.000 2.240 457 L HA 0.180 4.520 4.340 0.000 0.000 0.211 457 L C 1.399 178.619 176.870 0.583 0.000 1.106 457 L CA 0.330 55.331 54.840 0.268 0.000 0.793 457 L CB -0.274 41.766 42.059 -0.031 0.000 0.927 457 L HN 0.419 nan 8.230 nan 0.000 0.446 458 K N 1.417 122.091 120.400 0.457 0.000 2.380 458 K HA 0.161 4.481 4.320 0.000 0.000 0.267 458 K C -2.294 174.182 176.600 -0.206 0.000 0.990 458 K CA -1.308 55.053 56.287 0.123 0.000 0.946 458 K CB -0.324 32.209 32.500 0.056 0.000 0.937 458 K HN -0.125 nan 8.250 nan 0.000 0.491 459 P HA 0.000 nan 4.420 nan 0.000 0.216 459 P CA 0.000 62.723 63.100 -0.628 0.000 0.800 459 P CB 0.000 31.175 31.700 -0.875 0.000 0.726