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 2e1t_1_A DATA FIRST_RESID 6 DATA SEQUENCE ILTVLEQSQV SPPPDTLGDK SLQLTFFDFF WLRSPPINNL FFYELPITRS DATA SEQUENCE QFTETVVPNI KHSLSITLKH FYPFVGKLVV YPAPTKKPEI CYVEGDSVAV DATA SEQUENCE TFAECNLDLN ELTGNHPRNc DKFYDLVPIL GESTRLSDCI KIPLFSVQVT DATA SEQUENCE LFPNQGIAIG ITNHHCLGDA STRFCFLKAW TSIARSGNND ESFLANGTRP DATA SEQUENCE LYDRIIKYPM LDEAYLKRAK VESFNEDYVT QSLAGPSDKL RATFILTRAV DATA SEQUENCE INQLKDRVLA QLPTLEYVSS FTVACAYIWS CIAKSRNDKL QLFGFPIDRR DATA SEQUENCE ARMKPPIPTA YFGNCVGGCA AIAKTNLLIG KEGFITAAKL IGENLHKTLT DATA SEQUENCE DYKDGVLKDX XXXXNDLVSE GMPTTMTWVS GTPKLRFYDM DFGWGKPKKL DATA SEQUENCE ETVSIDHNGA ISINSCKESN EDLEIGVcIS ATQMEDFVHI FDDGL 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 6 I HA 0.000 nan 4.170 nan 0.000 0.288 6 I C 0.000 176.061 176.117 -0.094 0.000 1.063 6 I CA 0.000 61.266 61.300 -0.057 0.000 1.566 6 I CB 0.000 37.973 38.000 -0.045 0.000 1.214 7 L N 4.617 125.776 121.223 -0.107 0.000 3.516 7 L HA -0.156 4.185 4.340 0.001 0.000 0.541 7 L C -0.260 176.575 176.870 -0.060 0.000 1.005 7 L CA 1.679 56.470 54.840 -0.082 0.000 1.063 7 L CB -0.846 41.181 42.059 -0.053 0.000 0.909 7 L HN 0.853 nan 8.230 nan 0.000 0.647 8 T N 2.823 117.335 114.554 -0.070 0.000 2.786 8 T HA 0.544 4.894 4.350 0.001 0.000 0.283 8 T C 0.013 174.702 174.700 -0.017 0.000 0.992 8 T CA -0.613 61.464 62.100 -0.039 0.000 0.954 8 T CB 1.519 70.361 68.868 -0.044 0.000 0.934 8 T HN 0.128 nan 8.240 nan 0.000 0.440 9 V N 5.709 125.628 119.914 0.008 0.000 2.408 9 V HA 0.181 4.301 4.120 0.001 0.000 0.267 9 V C 1.194 177.325 176.094 0.062 0.000 1.047 9 V CA -0.045 62.279 62.300 0.040 0.000 0.937 9 V CB 0.491 32.337 31.823 0.038 0.000 0.999 9 V HN 0.846 nan 8.190 nan 0.000 0.472 10 L N 3.066 124.354 121.223 0.108 0.000 2.168 10 L HA 0.313 4.654 4.340 0.001 0.000 0.203 10 L C 0.991 177.936 176.870 0.125 0.000 1.078 10 L CA 0.908 55.820 54.840 0.121 0.000 0.780 10 L CB 0.182 42.349 42.059 0.179 0.000 0.939 10 L HN 0.675 nan 8.230 nan 0.000 0.451 11 E N -0.280 120.034 120.200 0.190 0.000 2.335 11 E HA 0.189 4.539 4.350 0.001 0.000 0.280 11 E C -1.325 175.403 176.600 0.213 0.000 0.918 11 E CA -0.568 55.941 56.400 0.182 0.000 0.765 11 E CB 1.491 31.292 29.700 0.169 0.000 1.218 11 E HN -0.070 nan 8.360 nan 0.000 0.425 12 Q N 2.344 122.226 119.800 0.138 0.000 2.431 12 Q HA 0.296 4.637 4.340 0.001 0.000 0.249 12 Q C -0.686 175.383 176.000 0.115 0.000 1.025 12 Q CA -0.340 55.527 55.803 0.107 0.000 0.835 12 Q CB 1.601 30.377 28.738 0.063 0.000 1.207 12 Q HN 0.603 nan 8.270 nan 0.000 0.490 13 S N 2.112 117.903 115.700 0.151 0.000 2.739 13 S HA 0.648 5.119 4.470 0.001 0.000 0.306 13 S C -0.303 174.357 174.600 0.100 0.000 1.115 13 S CA -0.774 57.512 58.200 0.143 0.000 0.985 13 S CB 2.232 65.567 63.200 0.224 0.000 1.133 13 S HN 0.344 nan 8.310 nan 0.000 0.541 14 Q N 0.603 120.459 119.800 0.093 0.000 2.337 14 Q HA 0.575 4.915 4.340 0.001 0.000 0.270 14 Q C -1.486 174.570 176.000 0.092 0.000 1.043 14 Q CA -0.658 55.192 55.803 0.078 0.000 0.794 14 Q CB 2.168 30.945 28.738 0.064 0.000 1.281 14 Q HN 0.609 nan 8.270 nan 0.000 0.446 15 V N 1.614 121.585 119.914 0.095 0.000 2.448 15 V HA 0.523 4.643 4.120 0.001 0.000 0.295 15 V C -0.197 175.959 176.094 0.103 0.000 1.025 15 V CA -0.361 62.000 62.300 0.102 0.000 0.859 15 V CB 1.929 33.817 31.823 0.109 0.000 0.988 15 V HN 0.693 nan 8.190 nan 0.000 0.431 16 S N 5.400 121.159 115.700 0.099 0.000 2.648 16 S HA 0.706 5.177 4.470 0.001 0.000 0.305 16 S C -2.634 172.015 174.600 0.081 0.000 1.094 16 S CA -1.207 57.060 58.200 0.112 0.000 0.983 16 S CB 2.274 65.547 63.200 0.122 0.000 1.101 16 S HN 0.553 nan 8.310 nan 0.000 0.514 17 P HA 0.243 nan 4.420 nan 0.000 0.271 17 P C -2.604 174.719 177.300 0.038 0.000 1.233 17 P CA -0.987 62.120 63.100 0.011 0.000 0.789 17 P CB -0.648 31.017 31.700 -0.059 0.000 0.951 18 P HA 0.169 nan 4.420 nan 0.000 0.270 18 P C -2.356 174.965 177.300 0.036 0.000 1.223 18 P CA -0.997 62.130 63.100 0.044 0.000 0.785 18 P CB -1.168 30.559 31.700 0.045 0.000 0.923 19 P HA -0.024 nan 4.420 nan 0.000 0.266 19 P C -0.427 176.887 177.300 0.023 0.000 1.195 19 P CA 0.684 63.803 63.100 0.032 0.000 0.768 19 P CB -0.032 31.684 31.700 0.026 0.000 0.838 20 D N 0.477 120.890 120.400 0.021 0.000 2.699 20 D HA -0.133 4.507 4.640 0.001 0.000 0.239 20 D C 0.700 177.001 176.300 0.002 0.000 1.136 20 D CA 1.521 55.528 54.000 0.012 0.000 0.668 20 D CB -1.383 39.422 40.800 0.009 0.000 1.060 20 D HN 0.562 nan 8.370 nan 0.000 0.429 21 T N -3.470 111.083 114.554 -0.002 0.000 3.393 21 T HA 0.251 4.601 4.350 0.001 0.000 0.231 21 T C 0.996 175.673 174.700 -0.039 0.000 0.983 21 T CA -0.409 61.673 62.100 -0.031 0.000 1.272 21 T CB 0.706 69.541 68.868 -0.056 0.000 1.214 21 T HN 0.133 nan 8.240 nan 0.000 0.368 22 L N 2.646 123.852 121.223 -0.028 0.000 2.276 22 L HA 0.656 4.996 4.340 0.001 0.000 0.286 22 L C 0.942 177.862 176.870 0.084 0.000 1.061 22 L CA -0.771 54.052 54.840 -0.028 0.000 0.807 22 L CB 1.124 43.102 42.059 -0.134 0.000 1.177 22 L HN 0.631 nan 8.230 nan 0.000 0.429 23 G N 1.865 110.683 108.800 0.030 0.000 2.557 23 G HA2 0.169 4.129 3.960 0.001 0.000 0.292 23 G HA3 0.169 4.129 3.960 0.001 0.000 0.292 23 G C -0.759 174.199 174.900 0.097 0.000 1.237 23 G CA -0.631 44.495 45.100 0.043 0.000 0.978 23 G HN 0.548 nan 8.290 nan 0.000 0.498 24 D N 0.292 120.701 120.400 0.014 0.000 2.531 24 D HA 0.247 4.888 4.640 0.001 0.000 0.239 24 D C 0.242 176.522 176.300 -0.032 0.000 1.144 24 D CA 1.067 55.057 54.000 -0.018 0.000 0.869 24 D CB 0.595 41.358 40.800 -0.061 0.000 1.160 24 D HN 0.134 nan 8.370 nan 0.000 0.484 25 K N 1.199 121.595 120.400 -0.007 0.000 2.501 25 K HA 0.456 4.776 4.320 0.001 0.000 0.252 25 K C -0.898 175.688 176.600 -0.024 0.000 0.934 25 K CA -0.728 55.434 56.287 -0.208 0.000 0.797 25 K CB 2.144 34.162 32.500 -0.803 0.000 1.270 25 K HN 0.230 nan 8.250 nan 0.000 0.431 26 S N 1.382 117.078 115.700 -0.006 0.000 2.638 26 S HA 0.608 5.078 4.470 0.001 0.000 0.298 26 S C -1.425 173.291 174.600 0.194 0.000 1.111 26 S CA -0.695 57.577 58.200 0.120 0.000 1.027 26 S CB 1.071 64.318 63.200 0.079 0.000 1.064 26 S HN 0.416 nan 8.310 nan 0.000 0.525 27 L N 2.966 124.294 121.223 0.176 0.000 2.404 27 L HA 0.469 4.809 4.340 0.001 0.000 0.272 27 L C -1.046 175.891 176.870 0.111 0.000 0.980 27 L CA -0.354 54.559 54.840 0.122 0.000 0.836 27 L CB 1.674 43.737 42.059 0.007 0.000 1.238 27 L HN 0.458 nan 8.230 nan 0.000 0.408 28 Q N 4.264 124.134 119.800 0.117 0.000 2.340 28 Q HA 0.501 4.842 4.340 0.001 0.000 0.249 28 Q C -0.791 175.266 176.000 0.096 0.000 0.957 28 Q CA -0.015 55.865 55.803 0.129 0.000 0.882 28 Q CB 1.720 30.537 28.738 0.132 0.000 1.235 28 Q HN 0.639 nan 8.270 nan 0.000 0.439 29 L N 0.553 121.811 121.223 0.059 0.000 2.313 29 L HA 0.622 4.962 4.340 0.001 0.000 0.268 29 L C 0.724 177.370 176.870 -0.373 0.000 1.010 29 L CA -0.806 53.929 54.840 -0.175 0.000 0.814 29 L CB 1.773 43.647 42.059 -0.308 0.000 1.304 29 L HN 0.709 nan 8.230 nan 0.000 0.441 30 T N -3.150 111.092 114.554 -0.520 0.000 2.927 30 T HA 0.343 4.693 4.350 0.001 0.000 0.286 30 T C 0.876 175.185 174.700 -0.652 0.000 1.040 30 T CA -0.572 61.300 62.100 -0.380 0.000 1.010 30 T CB 0.969 69.763 68.868 -0.124 0.000 1.177 30 T HN 0.498 nan 8.240 nan 0.000 0.546 31 F N -0.245 119.547 119.950 -0.263 0.000 2.192 31 F HA 0.041 4.568 4.527 0.000 0.000 0.301 31 F C 1.576 177.175 175.800 -0.334 0.000 1.079 31 F CA 0.723 58.559 58.000 -0.273 0.000 1.303 31 F CB -1.204 37.390 39.000 -0.676 0.000 1.024 31 F HN 0.395 nan 8.300 nan 0.000 0.494 32 F N 1.739 121.029 119.950 -1.099 0.000 2.216 32 F HA -0.148 4.379 4.527 0.000 0.000 0.300 32 F C 2.208 177.948 175.800 -0.101 0.000 1.085 32 F CA 1.467 59.075 58.000 -0.654 0.000 1.326 32 F CB -0.766 37.867 39.000 -0.611 0.000 1.027 32 F HN 0.113 nan 8.300 nan 0.000 0.497 33 D N -0.924 119.489 120.400 0.022 0.000 2.162 33 D HA -0.094 4.547 4.640 0.001 0.000 0.205 33 D C 2.180 178.616 176.300 0.227 0.000 0.964 33 D CA 0.868 54.955 54.000 0.144 0.000 0.847 33 D CB -0.489 40.267 40.800 -0.072 0.000 0.988 33 D HN 0.185 nan 8.370 nan 0.000 0.480 34 F N 0.959 121.037 119.950 0.214 0.000 2.269 34 F HA -0.076 4.451 4.527 0.001 0.000 0.301 34 F C 2.146 178.067 175.800 0.202 0.000 1.082 34 F CA -0.065 58.046 58.000 0.185 0.000 1.360 34 F CB -1.133 37.979 39.000 0.185 0.000 1.041 34 F HN -0.098 nan 8.300 nan 0.000 0.512 35 F N -0.710 119.373 119.950 0.221 0.000 2.192 35 F HA -0.244 4.283 4.527 0.001 0.000 0.301 35 F C 1.376 177.016 175.800 -0.266 0.000 1.079 35 F CA 1.554 59.522 58.000 -0.054 0.000 1.303 35 F CB -0.547 38.272 39.000 -0.302 0.000 1.024 35 F HN -0.045 nan 8.300 nan 0.000 0.494 36 W N -0.760 120.650 121.300 0.183 0.000 3.316 36 W HA 0.196 4.856 4.660 0.000 0.000 0.327 36 W C 1.630 178.250 176.519 0.168 0.000 1.232 36 W CA -0.543 56.842 57.345 0.067 0.000 1.805 36 W CB -0.359 29.142 29.460 0.069 0.000 1.090 36 W HN -0.052 nan 8.180 nan 0.000 0.654 37 L N 1.207 122.608 121.223 0.296 0.000 2.051 37 L HA -0.197 4.143 4.340 0.001 0.000 0.214 37 L C 1.849 178.975 176.870 0.426 0.000 1.076 37 L CA 2.013 57.000 54.840 0.245 0.000 0.758 37 L CB -0.131 41.941 42.059 0.023 0.000 0.890 37 L HN -0.028 nan 8.230 nan 0.000 0.433 38 R N -0.971 119.732 120.500 0.339 0.000 2.515 38 R HA 0.190 4.530 4.340 0.001 0.000 0.294 38 R C 0.423 176.867 176.300 0.241 0.000 1.021 38 R CA 0.282 56.605 56.100 0.372 0.000 1.081 38 R CB -0.045 30.401 30.300 0.244 0.000 1.263 38 R HN 0.413 nan 8.270 nan 0.000 0.557 39 S N 1.150 116.996 115.700 0.243 0.000 2.592 39 S HA 0.382 4.852 4.470 0.001 0.000 0.271 39 S C -1.868 172.749 174.600 0.029 0.000 1.326 39 S CA -1.289 57.005 58.200 0.158 0.000 1.024 39 S CB 1.044 64.421 63.200 0.294 0.000 0.921 39 S HN -0.018 nan 8.310 nan 0.000 0.527 40 P HA 0.428 nan 4.420 nan 0.000 0.276 40 P C -2.799 174.378 177.300 -0.205 0.000 1.261 40 P CA -1.623 61.398 63.100 -0.131 0.000 0.800 40 P CB -0.906 30.654 31.700 -0.234 0.000 1.066 41 P HA 0.252 nan 4.420 nan 0.000 0.272 41 P C -0.386 176.806 177.300 -0.181 0.000 1.230 41 P CA 0.051 63.034 63.100 -0.194 0.000 0.788 41 P CB 0.193 31.810 31.700 -0.140 0.000 0.949 42 I N 2.603 123.086 120.570 -0.146 0.000 2.331 42 I HA 0.224 4.394 4.170 0.001 0.000 0.292 42 I C 0.305 176.368 176.117 -0.090 0.000 0.998 42 I CA 0.071 61.294 61.300 -0.129 0.000 1.267 42 I CB 0.390 38.291 38.000 -0.165 0.000 1.386 42 I HN 0.146 nan 8.210 nan 0.000 0.476 43 N N 6.355 125.008 118.700 -0.079 0.000 2.443 43 N HA 0.397 5.137 4.740 0.001 0.000 0.269 43 N C -1.134 174.351 175.510 -0.043 0.000 0.985 43 N CA -0.608 52.417 53.050 -0.041 0.000 0.921 43 N CB 1.647 40.117 38.487 -0.028 0.000 1.195 43 N HN 0.515 nan 8.380 nan 0.000 0.492 44 N N 1.975 120.666 118.700 -0.015 0.000 2.238 44 N HA 0.509 5.249 4.740 0.001 0.000 0.302 44 N C -0.946 174.558 175.510 -0.011 0.000 1.072 44 N CA -0.368 52.641 53.050 -0.068 0.000 0.792 44 N CB 2.499 40.935 38.487 -0.085 0.000 1.425 44 N HN 0.307 nan 8.380 nan 0.000 0.478 45 L N 1.856 122.981 121.223 -0.163 0.000 2.362 45 L HA 0.585 4.925 4.340 0.001 0.000 0.271 45 L C -1.129 175.509 176.870 -0.386 0.000 1.002 45 L CA -0.726 54.010 54.840 -0.173 0.000 0.818 45 L CB 1.518 43.416 42.059 -0.267 0.000 1.298 45 L HN 0.429 nan 8.230 nan 0.000 0.420 46 F N 2.197 121.995 119.950 -0.253 0.000 2.460 46 F HA 0.453 4.980 4.527 0.001 0.000 0.341 46 F C -0.478 175.126 175.800 -0.327 0.000 1.130 46 F CA -0.484 57.384 58.000 -0.220 0.000 0.962 46 F CB 1.294 40.299 39.000 0.009 0.000 1.171 46 F HN 0.130 nan 8.300 nan 0.000 0.436 47 F N 2.915 122.838 119.950 -0.046 0.000 2.408 47 F HA 0.475 5.002 4.527 0.000 0.000 0.344 47 F C -0.592 175.095 175.800 -0.187 0.000 1.112 47 F CA -0.984 56.993 58.000 -0.038 0.000 1.096 47 F CB 0.819 39.778 39.000 -0.068 0.000 1.129 47 F HN 0.296 nan 8.300 nan 0.000 0.486 48 Y N 0.989 121.486 120.300 0.328 0.000 2.393 48 Y HA 0.387 4.938 4.550 0.001 0.000 0.341 48 Y C -0.135 175.865 175.900 0.166 0.000 0.988 48 Y CA -1.109 57.164 58.100 0.289 0.000 1.078 48 Y CB 1.414 40.120 38.460 0.410 0.000 1.203 48 Y HN 0.489 nan 8.280 nan 0.000 0.453 49 E N 4.872 125.238 120.200 0.276 0.000 2.167 49 E HA 0.606 4.957 4.350 0.001 0.000 0.284 49 E C -1.316 175.380 176.600 0.159 0.000 1.016 49 E CA -0.622 55.870 56.400 0.153 0.000 0.817 49 E CB 1.180 30.941 29.700 0.102 0.000 1.080 49 E HN 0.558 nan 8.360 nan 0.000 0.397 50 L N 0.806 122.084 121.223 0.092 0.000 2.666 50 L HA 0.424 4.764 4.340 0.001 0.000 0.259 50 L C -2.784 174.096 176.870 0.018 0.000 0.919 50 L CA -1.924 52.952 54.840 0.060 0.000 0.927 50 L CB 1.970 44.056 42.059 0.046 0.000 1.423 50 L HN 0.178 nan 8.230 nan 0.000 0.426 51 P HA 0.143 nan 4.420 nan 0.000 0.228 51 P C -0.074 177.226 177.300 0.001 0.000 1.748 51 P CA 0.260 63.367 63.100 0.013 0.000 0.909 51 P CB -0.041 31.670 31.700 0.019 0.000 1.882 52 I N 1.435 121.995 120.570 -0.017 0.000 2.441 52 I HA 0.156 4.326 4.170 0.001 0.000 0.287 52 I C 0.704 176.812 176.117 -0.015 0.000 1.049 52 I CA 0.051 61.336 61.300 -0.025 0.000 1.381 52 I CB 1.049 39.007 38.000 -0.070 0.000 1.409 52 I HN 0.033 nan 8.210 nan 0.000 0.523 53 T N 3.617 118.174 114.554 0.005 0.000 2.847 53 T HA 0.403 4.753 4.350 0.001 0.000 0.279 53 T C 1.215 175.932 174.700 0.029 0.000 0.984 53 T CA -0.427 61.676 62.100 0.006 0.000 0.988 53 T CB 1.079 69.954 68.868 0.012 0.000 1.040 53 T HN 0.698 nan 8.240 nan 0.000 0.528 54 R N 0.689 121.199 120.500 0.016 0.000 2.073 54 R HA -0.054 4.286 4.340 0.001 0.000 0.234 54 R C 2.917 179.277 176.300 0.100 0.000 1.134 54 R CA 1.724 57.855 56.100 0.051 0.000 0.952 54 R CB -0.838 29.469 30.300 0.012 0.000 0.850 54 R HN 0.661 nan 8.270 nan 0.000 0.433 55 S N 0.949 116.680 115.700 0.053 0.000 2.370 55 S HA -0.225 4.246 4.470 0.001 0.000 0.226 55 S C 1.959 176.583 174.600 0.039 0.000 1.033 55 S CA 1.450 59.673 58.200 0.037 0.000 1.011 55 S CB -0.246 62.965 63.200 0.019 0.000 0.852 55 S HN 0.246 nan 8.310 nan 0.000 0.457 56 Q N 0.580 120.409 119.800 0.048 0.000 2.084 56 Q HA -0.051 4.289 4.340 0.001 0.000 0.202 56 Q C 1.752 177.787 176.000 0.058 0.000 0.978 56 Q CA 1.321 57.149 55.803 0.041 0.000 0.844 56 Q CB -0.541 28.218 28.738 0.036 0.000 0.898 56 Q HN 0.498 nan 8.270 nan 0.000 0.426 57 F N 0.241 120.150 119.950 -0.068 0.000 2.065 57 F HA -0.248 4.279 4.527 0.001 0.000 0.298 57 F C 1.984 177.732 175.800 -0.088 0.000 1.112 57 F CA 2.209 60.159 58.000 -0.084 0.000 1.212 57 F CB -0.790 38.165 39.000 -0.075 0.000 0.975 57 F HN 0.067 nan 8.300 nan 0.000 0.476 58 T N -0.398 114.132 114.554 -0.041 0.000 2.788 58 T HA -0.166 4.184 4.350 0.001 0.000 0.268 58 T C 1.657 176.252 174.700 -0.175 0.000 1.044 58 T CA 1.662 63.663 62.100 -0.166 0.000 1.139 58 T CB -0.241 68.602 68.868 -0.042 0.000 0.867 58 T HN 0.163 nan 8.240 nan 0.000 0.454 59 E N 0.491 120.634 120.200 -0.095 0.000 2.112 59 E HA -0.026 4.325 4.350 0.001 0.000 0.190 59 E C 2.508 179.062 176.600 -0.076 0.000 0.979 59 E CA 1.497 57.854 56.400 -0.072 0.000 0.814 59 E CB -0.076 29.606 29.700 -0.031 0.000 0.762 59 E HN 0.725 nan 8.360 nan 0.000 0.460 60 T N -3.821 110.688 114.554 -0.074 0.000 3.075 60 T HA 0.125 4.476 4.350 0.001 0.000 0.251 60 T C 1.926 176.595 174.700 -0.051 0.000 0.979 60 T CA 0.344 62.421 62.100 -0.038 0.000 1.033 60 T CB -0.483 68.397 68.868 0.020 0.000 1.104 60 T HN -0.065 nan 8.240 nan 0.000 0.473 61 V N 2.366 122.213 119.914 -0.113 0.000 2.261 61 V HA -0.143 3.978 4.120 0.001 0.000 0.246 61 V C 2.853 178.808 176.094 -0.232 0.000 1.047 61 V CA 1.727 63.960 62.300 -0.111 0.000 1.015 61 V CB -0.908 30.793 31.823 -0.203 0.000 0.642 61 V HN 0.364 nan 8.190 nan 0.000 0.446 62 V N 0.463 120.035 119.914 -0.571 0.000 2.233 62 V HA -0.175 3.946 4.120 0.001 0.000 0.247 62 V C 0.230 176.109 176.094 -0.358 0.000 1.050 62 V CA 2.703 64.537 62.300 -0.776 0.000 1.010 62 V CB -2.043 29.103 31.823 -1.128 0.000 0.637 62 V HN 0.509 nan 8.190 nan 0.000 0.444 63 P HA -0.112 nan 4.420 nan 0.000 0.215 63 P C 1.263 178.595 177.300 0.052 0.000 1.153 63 P CA 1.444 64.495 63.100 -0.082 0.000 0.853 63 P CB -0.155 31.500 31.700 -0.075 0.000 0.788 64 N N -0.813 117.930 118.700 0.072 0.000 2.142 64 N HA -0.093 4.647 4.740 0.001 0.000 0.186 64 N C 1.712 177.358 175.510 0.227 0.000 1.023 64 N CA 0.938 54.082 53.050 0.157 0.000 0.852 64 N CB -0.782 37.791 38.487 0.143 0.000 0.998 64 N HN 0.070 nan 8.380 nan 0.000 0.424 65 I N 1.679 122.399 120.570 0.250 0.000 2.142 65 I HA -0.227 3.943 4.170 0.001 0.000 0.240 65 I C 1.971 178.341 176.117 0.422 0.000 1.078 65 I CA 1.212 62.749 61.300 0.394 0.000 1.343 65 I CB -0.772 37.518 38.000 0.484 0.000 1.046 65 I HN 0.167 nan 8.210 nan 0.000 0.405 66 K N -0.535 120.072 120.400 0.345 0.000 2.009 66 K HA -0.263 4.057 4.320 0.001 0.000 0.210 66 K C 2.285 179.038 176.600 0.254 0.000 1.049 66 K CA 1.685 58.135 56.287 0.271 0.000 0.929 66 K CB -0.377 32.232 32.500 0.183 0.000 0.714 66 K HN 0.259 nan 8.250 nan 0.000 0.440 67 H N 0.923 120.064 119.070 0.118 0.000 2.299 67 H HA -0.065 4.491 4.556 0.000 0.000 0.302 67 H C 2.138 177.528 175.328 0.104 0.000 1.078 67 H CA 2.015 58.115 56.048 0.087 0.000 1.323 67 H CB -0.386 29.415 29.762 0.065 0.000 1.381 67 H HN 0.207 nan 8.280 nan 0.000 0.498 68 S N -0.033 115.780 115.700 0.189 0.000 2.382 68 S HA -0.136 4.334 4.470 0.001 0.000 0.228 68 S C 2.272 176.942 174.600 0.117 0.000 1.027 68 S CA 1.241 59.533 58.200 0.154 0.000 0.991 68 S CB -0.724 62.650 63.200 0.291 0.000 0.823 68 S HN 0.331 nan 8.310 nan 0.000 0.469 69 L N 2.021 123.301 121.223 0.096 0.000 2.027 69 L HA 0.067 4.407 4.340 0.001 0.000 0.206 69 L C 2.644 179.400 176.870 -0.191 0.000 1.074 69 L CA 2.080 56.687 54.840 -0.389 0.000 0.745 69 L CB -1.394 40.466 42.059 -0.331 0.000 0.898 69 L HN 0.414 nan 8.230 nan 0.000 0.433 70 S N -0.361 115.331 115.700 -0.013 0.000 2.368 70 S HA -0.264 4.206 4.470 0.001 0.000 0.226 70 S C 2.070 176.662 174.600 -0.013 0.000 1.044 70 S CA 2.211 60.428 58.200 0.027 0.000 1.062 70 S CB -0.550 62.723 63.200 0.121 0.000 0.931 70 S HN 0.495 nan 8.310 nan 0.000 0.440 71 I N 0.884 121.439 120.570 -0.026 0.000 2.179 71 I HA -0.176 3.994 4.170 0.001 0.000 0.242 71 I C 2.612 178.721 176.117 -0.013 0.000 1.088 71 I CA 1.657 62.935 61.300 -0.037 0.000 1.357 71 I CB -0.860 37.092 38.000 -0.079 0.000 1.051 71 I HN 0.344 nan 8.210 nan 0.000 0.409 72 T N 1.443 115.943 114.554 -0.091 0.000 2.720 72 T HA -0.174 4.176 4.350 0.001 0.000 0.268 72 T C 1.928 176.650 174.700 0.037 0.000 1.037 72 T CA 1.317 63.337 62.100 -0.133 0.000 1.144 72 T CB -0.430 68.091 68.868 -0.579 0.000 0.864 72 T HN 0.260 nan 8.240 nan 0.000 0.444 73 L N 1.273 122.480 121.223 -0.028 0.000 2.127 73 L HA -0.143 4.198 4.340 0.001 0.000 0.211 73 L C 2.702 179.560 176.870 -0.019 0.000 1.089 73 L CA 1.437 56.298 54.840 0.035 0.000 0.757 73 L CB -0.625 41.433 42.059 -0.002 0.000 0.899 73 L HN 0.405 nan 8.230 nan 0.000 0.434 74 K N -0.731 119.597 120.400 -0.120 0.000 2.280 74 K HA -0.184 4.136 4.320 0.001 0.000 0.202 74 K C 1.602 178.021 176.600 -0.303 0.000 1.047 74 K CA 1.367 57.501 56.287 -0.255 0.000 0.942 74 K CB -0.179 32.130 32.500 -0.318 0.000 0.739 74 K HN 0.457 nan 8.250 nan 0.000 0.457 75 H N -1.045 118.058 119.070 0.056 0.000 2.595 75 H HA 0.119 4.675 4.556 0.000 0.000 0.265 75 H C -0.158 175.062 175.328 -0.181 0.000 0.953 75 H CA 0.357 56.399 56.048 -0.010 0.000 1.197 75 H CB 0.294 30.079 29.762 0.038 0.000 1.438 75 H HN 0.148 nan 8.280 nan 0.000 0.531 76 F N 1.525 121.564 119.950 0.147 0.000 2.542 76 F HA 0.089 4.617 4.527 0.001 0.000 0.323 76 F C 1.009 176.814 175.800 0.007 0.000 1.411 76 F CA -1.068 57.014 58.000 0.138 0.000 1.124 76 F CB -0.113 38.962 39.000 0.124 0.000 1.331 76 F HN 0.013 nan 8.300 nan 0.000 0.560 77 Y N 0.245 120.485 120.300 -0.100 0.000 2.207 77 Y HA -0.034 4.516 4.550 0.001 0.000 0.287 77 Y C -1.293 174.518 175.900 -0.148 0.000 1.156 77 Y CA 0.873 58.808 58.100 -0.275 0.000 1.182 77 Y CB -2.097 36.092 38.460 -0.452 0.000 0.979 77 Y HN 0.128 nan 8.280 nan 0.000 0.521 78 P HA -0.116 nan 4.420 nan 0.000 0.220 78 P C 1.107 178.363 177.300 -0.072 0.000 1.148 78 P CA 1.380 64.261 63.100 -0.365 0.000 0.803 78 P CB -0.301 31.103 31.700 -0.494 0.000 0.782 79 F N -0.932 118.928 119.950 -0.150 0.000 2.250 79 F HA -0.106 4.422 4.527 0.001 0.000 0.301 79 F C 2.140 177.900 175.800 -0.067 0.000 1.077 79 F CA 1.189 59.029 58.000 -0.266 0.000 1.348 79 F CB -0.909 37.661 39.000 -0.716 0.000 1.040 79 F HN -0.174 nan 8.300 nan 0.000 0.509 80 V N -0.910 119.095 119.914 0.152 0.000 3.621 80 V HA 0.412 4.532 4.120 0.001 0.000 0.285 80 V C 1.098 177.355 176.094 0.273 0.000 1.346 80 V CA 0.408 62.829 62.300 0.202 0.000 1.104 80 V CB -0.759 31.159 31.823 0.159 0.000 0.913 80 V HN 0.147 nan 8.190 nan 0.000 0.432 81 G N 0.203 109.126 108.800 0.204 0.000 2.537 81 G HA2 0.478 4.438 3.960 0.001 0.000 0.297 81 G HA3 0.478 4.438 3.960 0.001 0.000 0.297 81 G C -0.766 174.193 174.900 0.099 0.000 1.310 81 G CA -0.675 44.550 45.100 0.209 0.000 1.027 81 G HN 0.417 nan 8.290 nan 0.000 0.505 82 K N -1.005 119.430 120.400 0.059 0.000 2.385 82 K HA 0.410 4.731 4.320 0.001 0.000 0.248 82 K C -1.244 175.330 176.600 -0.043 0.000 0.955 82 K CA -0.838 55.448 56.287 -0.001 0.000 0.816 82 K CB 2.560 35.053 32.500 -0.011 0.000 1.250 82 K HN 0.271 nan 8.250 nan 0.000 0.434 83 L N 2.720 123.881 121.223 -0.104 0.000 2.361 83 L HA 0.192 4.532 4.340 0.001 0.000 0.278 83 L C -1.104 175.665 176.870 -0.168 0.000 1.113 83 L CA 0.043 54.793 54.840 -0.150 0.000 0.849 83 L CB 0.777 42.671 42.059 -0.275 0.000 1.155 83 L HN 0.289 nan 8.230 nan 0.000 0.452 84 V N 6.338 126.149 119.914 -0.173 0.000 2.370 84 V HA 0.446 4.566 4.120 0.001 0.000 0.283 84 V C -0.274 175.544 176.094 -0.460 0.000 1.023 84 V CA -0.653 61.460 62.300 -0.311 0.000 0.857 84 V CB 1.550 33.193 31.823 -0.300 0.000 0.985 84 V HN 0.521 nan 8.190 nan 0.000 0.443 85 V N 5.809 125.440 119.914 -0.472 0.000 2.409 85 V HA 0.478 4.598 4.120 0.001 0.000 0.291 85 V C -0.799 175.057 176.094 -0.398 0.000 1.020 85 V CA -0.805 61.251 62.300 -0.406 0.000 0.848 85 V CB 1.242 32.850 31.823 -0.358 0.000 0.990 85 V HN 0.728 nan 8.190 nan 0.000 0.430 86 Y N 5.882 126.166 120.300 -0.027 0.000 2.352 86 Y HA 0.425 4.976 4.550 0.001 0.000 0.326 86 Y C -1.386 174.516 175.900 0.003 0.000 1.166 86 Y CA -2.409 55.689 58.100 -0.004 0.000 1.182 86 Y CB 0.885 39.338 38.460 -0.012 0.000 1.216 86 Y HN 0.417 nan 8.280 nan 0.000 0.474 87 P HA 0.050 nan 4.420 nan 0.000 0.235 87 P C -0.089 177.259 177.300 0.079 0.000 1.177 87 P CA 0.409 63.573 63.100 0.107 0.000 0.785 87 P CB 0.164 31.917 31.700 0.090 0.000 0.885 88 A N 1.731 124.599 122.820 0.081 0.000 2.451 88 A HA 0.297 4.617 4.320 0.001 0.000 0.266 88 A C -1.359 176.239 177.584 0.024 0.000 1.119 88 A CA -0.950 51.110 52.037 0.038 0.000 0.786 88 A CB -0.359 18.650 19.000 0.015 0.000 1.061 88 A HN 0.021 nan 8.150 nan 0.000 0.503 89 P HA -0.090 nan 4.420 nan 0.000 0.228 89 P C 1.313 178.597 177.300 -0.026 0.000 1.151 89 P CA 1.385 64.479 63.100 -0.010 0.000 0.770 89 P CB 0.183 31.877 31.700 -0.009 0.000 0.786 90 T N -0.776 113.767 114.554 -0.020 0.000 2.623 90 T HA -0.089 4.261 4.350 0.001 0.000 0.254 90 T C 0.899 175.578 174.700 -0.034 0.000 1.075 90 T CA 0.554 62.638 62.100 -0.027 0.000 1.177 90 T CB -0.554 68.299 68.868 -0.026 0.000 0.869 90 T HN 0.052 nan 8.240 nan 0.000 0.403 91 K N 2.812 123.188 120.400 -0.040 0.000 2.453 91 K HA 0.014 4.334 4.320 0.001 0.000 0.280 91 K C -0.579 176.036 176.600 0.025 0.000 1.045 91 K CA 0.379 56.628 56.287 -0.064 0.000 1.059 91 K CB 0.226 32.597 32.500 -0.215 0.000 0.901 91 K HN 0.164 nan 8.250 nan 0.000 0.475 92 K N 5.706 126.128 120.400 0.035 0.000 2.218 92 K HA 0.197 4.517 4.320 0.001 0.000 0.276 92 K C -2.299 174.422 176.600 0.202 0.000 1.022 92 K CA -1.885 54.424 56.287 0.036 0.000 0.946 92 K CB 0.757 33.308 32.500 0.084 0.000 1.000 92 K HN 0.437 nan 8.250 nan 0.000 0.468 93 P HA -0.095 nan 4.420 nan 0.000 0.267 93 P C -0.999 176.474 177.300 0.288 0.000 1.201 93 P CA 0.229 63.423 63.100 0.156 0.000 0.775 93 P CB 0.485 32.214 31.700 0.047 0.000 0.854 94 E N 0.696 121.006 120.200 0.183 0.000 2.445 94 E HA 0.537 4.887 4.350 0.001 0.000 0.279 94 E C -1.236 175.416 176.600 0.086 0.000 1.018 94 E CA -0.915 55.589 56.400 0.172 0.000 0.816 94 E CB 1.019 30.842 29.700 0.205 0.000 1.356 94 E HN 0.141 nan 8.360 nan 0.000 0.462 95 I N 1.258 121.877 120.570 0.082 0.000 2.315 95 I HA 0.307 4.477 4.170 0.001 0.000 0.291 95 I C -0.734 175.445 176.117 0.102 0.000 1.006 95 I CA -0.764 60.569 61.300 0.055 0.000 1.265 95 I CB 1.008 39.021 38.000 0.023 0.000 1.387 95 I HN 0.501 nan 8.210 nan 0.000 0.475 96 C N 6.083 125.439 119.300 0.093 0.000 2.345 96 C HA 0.381 4.841 4.460 0.001 0.000 0.323 96 C C -0.295 174.789 174.990 0.156 0.000 1.276 96 C CA -0.824 58.264 59.018 0.116 0.000 1.543 96 C CB 0.558 28.340 27.740 0.069 0.000 2.211 96 C HN 0.608 nan 8.230 nan 0.000 0.493 97 Y N 3.209 123.558 120.300 0.082 0.000 2.328 97 Y HA 0.685 5.235 4.550 0.000 0.000 0.337 97 Y C -0.510 175.400 175.900 0.017 0.000 1.008 97 Y CA -0.472 57.667 58.100 0.066 0.000 1.129 97 Y CB 0.855 39.390 38.460 0.125 0.000 1.185 97 Y HN 0.540 nan 8.280 nan 0.000 0.476 98 V N 5.176 124.641 119.914 -0.748 0.000 2.555 98 V HA 0.297 4.418 4.120 0.001 0.000 0.302 98 V C -0.417 175.100 176.094 -0.961 0.000 1.038 98 V CA -1.410 60.497 62.300 -0.655 0.000 0.887 98 V CB 1.599 33.246 31.823 -0.293 0.000 0.991 98 V HN 0.767 nan 8.190 nan 0.000 0.434 99 E N 2.345 122.188 120.200 -0.595 0.000 2.529 99 E HA 0.302 4.653 4.350 0.001 0.000 0.259 99 E C 1.221 177.702 176.600 -0.199 0.000 0.966 99 E CA 1.149 57.372 56.400 -0.296 0.000 0.937 99 E CB 0.283 29.925 29.700 -0.096 0.000 0.923 99 E HN 1.164 nan 8.360 nan 0.000 0.468 100 G N 3.284 112.030 108.800 -0.089 0.000 2.254 100 G HA2 -0.212 3.749 3.960 0.001 0.000 0.225 100 G HA3 -0.212 3.749 3.960 0.001 0.000 0.225 100 G C -0.041 174.847 174.900 -0.019 0.000 1.003 100 G CA -0.160 44.914 45.100 -0.043 0.000 0.622 100 G HN 0.571 nan 8.290 nan 0.000 0.507 101 D N 1.536 121.894 120.400 -0.070 0.000 2.399 101 D HA 0.534 5.175 4.640 0.001 0.000 0.241 101 D C 0.794 177.199 176.300 0.175 0.000 1.133 101 D CA 1.301 55.327 54.000 0.044 0.000 0.890 101 D CB 1.438 42.259 40.800 0.035 0.000 1.201 101 D HN 0.783 nan 8.370 nan 0.000 0.432 102 S N -0.469 115.316 115.700 0.141 0.000 2.651 102 S HA 0.591 5.061 4.470 0.001 0.000 0.279 102 S C -0.909 173.769 174.600 0.130 0.000 1.148 102 S CA -0.964 57.320 58.200 0.139 0.000 0.837 102 S CB 1.317 64.577 63.200 0.099 0.000 1.138 102 S HN 0.095 nan 8.310 nan 0.000 0.478 103 V N 1.726 121.716 119.914 0.127 0.000 2.370 103 V HA 0.691 4.811 4.120 0.001 0.000 0.279 103 V C 0.724 176.844 176.094 0.045 0.000 1.029 103 V CA -0.443 61.923 62.300 0.110 0.000 0.870 103 V CB 0.872 32.802 31.823 0.179 0.000 0.984 103 V HN 1.191 nan 8.190 nan 0.000 0.451 104 A N 5.505 128.329 122.820 0.006 0.000 2.491 104 A HA 0.512 4.833 4.320 0.001 0.000 0.261 104 A C -0.262 177.277 177.584 -0.076 0.000 1.101 104 A CA 0.014 52.040 52.037 -0.019 0.000 0.772 104 A CB 0.014 19.000 19.000 -0.023 0.000 1.043 104 A HN 0.747 nan 8.150 nan 0.000 0.501 105 V N 3.901 123.776 119.914 -0.065 0.000 2.409 105 V HA 0.329 4.449 4.120 0.001 0.000 0.290 105 V C 0.129 176.088 176.094 -0.226 0.000 1.017 105 V CA -0.428 61.767 62.300 -0.176 0.000 0.841 105 V CB 1.572 33.309 31.823 -0.143 0.000 1.003 105 V HN 0.899 nan 8.190 nan 0.000 0.426 106 T N 5.700 120.090 114.554 -0.273 0.000 2.799 106 T HA 0.650 5.000 4.350 0.001 0.000 0.286 106 T C -0.601 173.900 174.700 -0.332 0.000 0.973 106 T CA 0.043 62.039 62.100 -0.173 0.000 1.035 106 T CB 0.495 69.315 68.868 -0.082 0.000 0.932 106 T HN 0.299 nan 8.240 nan 0.000 0.469 107 F N 2.044 122.047 119.950 0.090 0.000 2.444 107 F HA 0.705 5.232 4.527 0.001 0.000 0.342 107 F C 0.495 176.382 175.800 0.145 0.000 1.121 107 F CA -0.682 57.417 58.000 0.165 0.000 0.997 107 F CB 1.394 40.488 39.000 0.156 0.000 1.130 107 F HN 0.689 nan 8.300 nan 0.000 0.454 108 A N 2.526 125.506 122.820 0.267 0.000 2.564 108 A HA 0.799 5.119 4.320 0.001 0.000 0.288 108 A C -1.520 176.018 177.584 -0.078 0.000 1.164 108 A CA -0.713 51.371 52.037 0.078 0.000 0.712 108 A CB 2.008 21.009 19.000 0.002 0.000 1.303 108 A HN 0.694 nan 8.150 nan 0.000 0.418 109 E N -0.635 119.470 120.200 -0.159 0.000 2.256 109 E HA 0.517 4.868 4.350 0.001 0.000 0.268 109 E C -1.668 174.735 176.600 -0.330 0.000 0.877 109 E CA -0.514 55.708 56.400 -0.296 0.000 0.757 109 E CB 1.975 31.547 29.700 -0.214 0.000 1.183 109 E HN 0.865 nan 8.360 nan 0.000 0.418 110 C N 4.120 123.092 119.300 -0.546 0.000 2.455 110 C HA 0.495 4.955 4.460 0.001 0.000 0.320 110 C C 0.174 174.907 174.990 -0.428 0.000 1.226 110 C CA -0.496 58.197 59.018 -0.541 0.000 1.569 110 C CB 0.052 27.280 27.740 -0.853 0.000 2.200 110 C HN 0.976 nan 8.230 nan 0.000 0.491 111 N N 2.945 121.515 118.700 -0.217 0.000 2.230 111 N HA 0.241 4.981 4.740 0.001 0.000 0.202 111 N C -0.158 175.331 175.510 -0.035 0.000 1.119 111 N CA -0.167 52.816 53.050 -0.110 0.000 0.851 111 N CB 0.153 38.590 38.487 -0.082 0.000 0.990 111 N HN 0.607 nan 8.380 nan 0.000 0.497 112 L N 0.742 121.960 121.223 -0.009 0.000 2.461 112 L HA 0.046 4.387 4.340 0.001 0.000 0.272 112 L C 0.513 177.477 176.870 0.157 0.000 1.197 112 L CA -0.207 54.672 54.840 0.066 0.000 0.836 112 L CB 0.357 42.464 42.059 0.080 0.000 1.105 112 L HN 0.168 nan 8.230 nan 0.000 0.477 113 D N 2.110 122.547 120.400 0.062 0.000 2.401 113 D HA -0.027 4.613 4.640 0.001 0.000 0.254 113 D C 0.689 176.970 176.300 -0.031 0.000 1.192 113 D CA -0.111 53.907 54.000 0.030 0.000 0.885 113 D CB 1.150 41.939 40.800 -0.019 0.000 1.147 113 D HN 0.352 nan 8.370 nan 0.000 0.478 114 L N 4.930 126.103 121.223 -0.084 0.000 2.131 114 L HA -0.138 4.202 4.340 0.001 0.000 0.210 114 L C 1.393 178.065 176.870 -0.330 0.000 1.092 114 L CA 1.747 56.352 54.840 -0.392 0.000 0.759 114 L CB -0.526 41.248 42.059 -0.474 0.000 0.903 114 L HN 0.433 nan 8.230 nan 0.000 0.435 115 N N -0.475 118.111 118.700 -0.190 0.000 2.309 115 N HA -0.161 4.580 4.740 0.001 0.000 0.182 115 N C 1.379 176.796 175.510 -0.155 0.000 1.018 115 N CA 1.224 54.181 53.050 -0.155 0.000 0.876 115 N CB -0.075 38.356 38.487 -0.095 0.000 0.972 115 N HN 0.508 nan 8.380 nan 0.000 0.434 116 E N -0.110 120.000 120.200 -0.150 0.000 2.482 116 E HA -0.009 4.341 4.350 0.001 0.000 0.196 116 E C 1.142 177.635 176.600 -0.179 0.000 1.047 116 E CA 0.478 56.798 56.400 -0.132 0.000 0.869 116 E CB 0.198 29.836 29.700 -0.104 0.000 0.836 116 E HN 0.434 nan 8.360 nan 0.000 0.520 117 L N -0.470 120.570 121.223 -0.306 0.000 2.500 117 L HA 0.036 4.377 4.340 0.001 0.000 0.219 117 L C 2.319 178.924 176.870 -0.442 0.000 1.057 117 L CA 0.852 55.437 54.840 -0.425 0.000 0.854 117 L CB 0.198 41.824 42.059 -0.722 0.000 1.078 117 L HN 0.115 nan 8.230 nan 0.000 0.480 118 T N -2.508 111.755 114.554 -0.485 0.000 3.129 118 T HA 0.167 4.518 4.350 0.001 0.000 0.251 118 T C 1.032 175.635 174.700 -0.163 0.000 1.117 118 T CA 0.158 62.025 62.100 -0.389 0.000 1.034 118 T CB -0.268 68.394 68.868 -0.344 0.000 0.968 118 T HN 0.155 nan 8.240 nan 0.000 0.526 119 G N 0.976 109.707 108.800 -0.115 0.000 2.634 119 G HA2 0.300 4.260 3.960 0.001 0.000 0.255 119 G HA3 0.300 4.260 3.960 0.001 0.000 0.255 119 G C 0.469 175.344 174.900 -0.041 0.000 1.205 119 G CA -0.670 44.409 45.100 -0.035 0.000 0.884 119 G HN 0.216 nan 8.290 nan 0.000 0.549 120 N N -1.074 117.601 118.700 -0.043 0.000 2.356 120 N HA 0.048 4.788 4.740 0.001 0.000 0.178 120 N C 0.333 175.648 175.510 -0.325 0.000 1.075 120 N CA 0.163 53.089 53.050 -0.207 0.000 0.889 120 N CB -0.003 38.315 38.487 -0.282 0.000 0.999 120 N HN 0.568 nan 8.380 nan 0.000 0.464 121 H N 0.638 119.610 119.070 -0.163 0.000 2.757 121 H HA 0.195 4.752 4.556 0.000 0.000 0.370 121 H C -1.977 173.271 175.328 -0.135 0.000 1.172 121 H CA -0.954 55.002 56.048 -0.155 0.000 1.426 121 H CB -0.287 29.418 29.762 -0.095 0.000 1.438 121 H HN -0.049 nan 8.280 nan 0.000 0.612 122 P HA 0.017 nan 4.420 nan 0.000 0.260 122 P C -0.713 176.602 177.300 0.024 0.000 1.185 122 P CA 0.654 63.745 63.100 -0.015 0.000 0.763 122 P CB 0.433 32.142 31.700 0.014 0.000 0.776 123 R N 2.486 123.009 120.500 0.037 0.000 2.744 123 R HA 0.329 4.670 4.340 0.001 0.000 0.279 123 R C -0.177 176.192 176.300 0.115 0.000 0.977 123 R CA -0.916 55.237 56.100 0.088 0.000 0.906 123 R CB 1.213 31.620 30.300 0.178 0.000 1.197 123 R HN 0.331 nan 8.270 nan 0.000 0.463 124 N N 0.957 119.708 118.700 0.085 0.000 2.365 124 N HA -0.093 4.648 4.740 0.001 0.000 0.265 124 N C 0.609 176.197 175.510 0.131 0.000 1.288 124 N CA 0.281 53.369 53.050 0.063 0.000 0.869 124 N CB 0.594 39.086 38.487 0.009 0.000 1.071 124 N HN 0.626 nan 8.380 nan 0.000 0.480 125 c N 1.316 119.943 118.600 0.045 0.000 2.403 125 c HA -0.185 4.385 4.570 0.001 0.000 0.277 125 c C 2.084 176.002 174.090 -0.286 0.000 1.248 125 c CA 1.008 57.320 56.329 -0.027 0.000 1.762 125 c CB -0.785 41.715 42.510 -0.017 0.000 2.014 125 c HN 0.791 nan 8.230 nan 0.000 0.486 126 D N 0.524 120.695 120.400 -0.381 0.000 2.347 126 D HA -0.103 4.537 4.640 0.001 0.000 0.215 126 D C 1.641 177.716 176.300 -0.375 0.000 0.976 126 D CA 0.765 54.342 54.000 -0.706 0.000 0.884 126 D CB -0.695 39.959 40.800 -0.243 0.000 0.915 126 D HN 0.380 nan 8.370 nan 0.000 0.526 127 K N -0.802 119.485 120.400 -0.188 0.000 2.362 127 K HA -0.012 4.308 4.320 0.001 0.000 0.200 127 K C 0.917 177.336 176.600 -0.301 0.000 1.046 127 K CA 0.723 56.868 56.287 -0.236 0.000 0.952 127 K CB -0.150 32.146 32.500 -0.340 0.000 0.753 127 K HN 0.218 nan 8.250 nan 0.000 0.466 128 F N -1.548 118.321 119.950 -0.135 0.000 2.656 128 F HA 0.028 4.555 4.527 0.000 0.000 0.291 128 F C 1.366 177.247 175.800 0.134 0.000 1.122 128 F CA 0.002 58.026 58.000 0.040 0.000 1.427 128 F CB 0.054 39.090 39.000 0.061 0.000 1.125 128 F HN -0.053 nan 8.300 nan 0.000 0.583 129 Y N 0.793 121.223 120.300 0.218 0.000 2.224 129 Y HA -0.190 4.360 4.550 0.000 0.000 0.289 129 Y C 1.803 177.754 175.900 0.085 0.000 1.146 129 Y CA 0.862 59.041 58.100 0.133 0.000 1.182 129 Y CB -1.408 37.111 38.460 0.100 0.000 0.983 129 Y HN 0.205 nan 8.280 nan 0.000 0.524 130 D N -0.929 119.594 120.400 0.204 0.000 2.325 130 D HA 0.025 4.666 4.640 0.001 0.000 0.225 130 D C 1.112 177.462 176.300 0.084 0.000 1.096 130 D CA 0.343 54.412 54.000 0.114 0.000 0.844 130 D CB -0.786 40.054 40.800 0.067 0.000 0.925 130 D HN 0.306 nan 8.370 nan 0.000 0.513 131 L N 0.055 121.356 121.223 0.129 0.000 2.567 131 L HA 0.178 4.519 4.340 0.001 0.000 0.225 131 L C 0.438 177.364 176.870 0.094 0.000 1.119 131 L CA -0.152 54.759 54.840 0.118 0.000 0.871 131 L CB 0.242 42.414 42.059 0.189 0.000 1.036 131 L HN 0.081 nan 8.230 nan 0.000 0.459 132 V N -2.554 117.425 119.914 0.108 0.000 2.555 132 V HA 0.600 4.721 4.120 0.001 0.000 0.302 132 V C -2.562 173.550 176.094 0.029 0.000 1.038 132 V CA -2.241 60.099 62.300 0.067 0.000 0.887 132 V CB 1.374 33.246 31.823 0.082 0.000 0.991 132 V HN -0.132 nan 8.190 nan 0.000 0.434 133 P HA 0.367 nan 4.420 nan 0.000 0.274 133 P C 0.202 177.483 177.300 -0.033 0.000 1.231 133 P CA -0.379 62.700 63.100 -0.035 0.000 0.790 133 P CB 1.089 32.741 31.700 -0.080 0.000 0.951 134 I N 0.102 120.656 120.570 -0.025 0.000 2.836 134 I HA -0.007 4.163 4.170 0.001 0.000 0.285 134 I C 1.501 177.604 176.117 -0.024 0.000 1.174 134 I CA -0.421 60.866 61.300 -0.022 0.000 1.405 134 I CB 0.231 38.225 38.000 -0.010 0.000 1.385 134 I HN 0.141 nan 8.210 nan 0.000 0.594 135 L N 4.793 126.012 121.223 -0.006 0.000 2.083 135 L HA 0.253 4.594 4.340 0.001 0.000 0.209 135 L C 0.892 177.781 176.870 0.031 0.000 1.083 135 L CA 1.971 56.821 54.840 0.017 0.000 0.752 135 L CB -0.860 41.239 42.059 0.066 0.000 0.899 135 L HN 1.170 nan 8.230 nan 0.000 0.433 136 G N -0.610 108.215 108.800 0.042 0.000 2.528 136 G HA2 -0.105 3.855 3.960 0.001 0.000 0.681 136 G HA3 -0.105 3.855 3.960 0.001 0.000 0.681 136 G C -0.881 174.063 174.900 0.073 0.000 1.340 136 G CA -0.626 44.499 45.100 0.043 0.000 0.855 136 G HN 0.150 nan 8.290 nan 0.000 0.649 137 E N 0.530 120.765 120.200 0.059 0.000 2.452 137 E HA 0.306 4.656 4.350 0.001 0.000 0.261 137 E C 1.331 177.979 176.600 0.079 0.000 0.987 137 E CA 0.780 57.223 56.400 0.071 0.000 0.926 137 E CB 0.515 30.242 29.700 0.046 0.000 0.934 137 E HN 0.781 nan 8.360 nan 0.000 0.452 138 S N 2.147 117.913 115.700 0.111 0.000 2.593 138 S HA 0.177 4.647 4.470 0.001 0.000 0.269 138 S C 0.050 174.670 174.600 0.033 0.000 1.334 138 S CA -0.780 57.458 58.200 0.063 0.000 1.015 138 S CB 1.268 64.512 63.200 0.073 0.000 0.912 138 S HN 0.352 nan 8.310 nan 0.000 0.541 139 T N 2.595 117.152 114.554 0.004 0.000 2.756 139 T HA 0.400 4.750 4.350 0.001 0.000 0.290 139 T C -0.206 174.491 174.700 -0.006 0.000 0.985 139 T CA -0.572 61.529 62.100 0.002 0.000 0.955 139 T CB 0.382 69.246 68.868 -0.006 0.000 0.930 139 T HN 0.528 nan 8.240 nan 0.000 0.451 140 R N 3.372 123.875 120.500 0.005 0.000 2.229 140 R HA 0.559 4.900 4.340 0.001 0.000 0.332 140 R C -0.293 176.011 176.300 0.007 0.000 0.989 140 R CA -0.481 55.623 56.100 0.006 0.000 0.842 140 R CB 0.927 31.237 30.300 0.016 0.000 1.119 140 R HN 0.484 nan 8.270 nan 0.000 0.456 141 L N 0.442 121.668 121.223 0.006 0.000 2.421 141 L HA 0.340 4.681 4.340 0.001 0.000 0.267 141 L C 1.724 178.608 176.870 0.024 0.000 1.036 141 L CA -0.469 54.379 54.840 0.014 0.000 0.829 141 L CB 1.555 43.623 42.059 0.015 0.000 1.437 141 L HN 0.652 nan 8.230 nan 0.000 0.488 142 S N -0.820 114.898 115.700 0.029 0.000 2.371 142 S HA -0.156 4.315 4.470 0.001 0.000 0.224 142 S C 1.062 175.692 174.600 0.050 0.000 1.029 142 S CA 1.099 59.319 58.200 0.034 0.000 0.978 142 S CB -0.338 62.879 63.200 0.028 0.000 0.833 142 S HN 0.835 nan 8.310 nan 0.000 0.466 143 D N 1.079 121.521 120.400 0.069 0.000 2.339 143 D HA 0.094 4.735 4.640 0.001 0.000 0.217 143 D C 0.925 177.324 176.300 0.163 0.000 1.050 143 D CA 0.393 54.462 54.000 0.116 0.000 0.856 143 D CB -0.380 40.497 40.800 0.130 0.000 0.922 143 D HN 0.671 nan 8.370 nan 0.000 0.518 144 C N -1.477 117.866 119.300 0.072 0.000 3.231 144 C HA 0.691 5.152 4.460 0.001 0.000 0.343 144 C C -1.104 173.856 174.990 -0.051 0.000 1.349 144 C CA -1.451 57.547 59.018 -0.033 0.000 1.209 144 C CB 0.656 28.287 27.740 -0.180 0.000 1.475 144 C HN 0.220 nan 8.230 nan 0.000 0.460 145 I N 1.399 121.916 120.570 -0.088 0.000 2.493 145 I HA 0.613 4.783 4.170 0.001 0.000 0.298 145 I C -0.807 175.238 176.117 -0.121 0.000 0.998 145 I CA -0.515 60.747 61.300 -0.064 0.000 1.137 145 I CB 1.599 39.592 38.000 -0.013 0.000 1.310 145 I HN 0.855 nan 8.210 nan 0.000 0.445 146 K N 8.128 128.468 120.400 -0.098 0.000 2.413 146 K HA 0.580 4.900 4.320 0.001 0.000 0.257 146 K C -1.324 175.218 176.600 -0.095 0.000 0.946 146 K CA -0.505 55.719 56.287 -0.105 0.000 0.823 146 K CB 2.349 34.806 32.500 -0.071 0.000 1.109 146 K HN 0.491 nan 8.250 nan 0.000 0.427 147 I N 4.371 124.867 120.570 -0.124 0.000 2.406 147 I HA 0.303 4.473 4.170 0.001 0.000 0.290 147 I C -2.340 173.748 176.117 -0.048 0.000 0.999 147 I CA -2.735 58.498 61.300 -0.112 0.000 1.124 147 I CB 1.905 39.762 38.000 -0.239 0.000 1.289 147 I HN 0.277 nan 8.210 nan 0.000 0.441 148 P HA 0.133 nan 4.420 nan 0.000 0.269 148 P C 0.254 177.590 177.300 0.059 0.000 1.209 148 P CA -0.018 63.106 63.100 0.041 0.000 0.776 148 P CB 0.773 32.505 31.700 0.054 0.000 0.876 149 L N 1.073 122.330 121.223 0.058 0.000 2.556 149 L HA 0.345 4.685 4.340 0.001 0.000 0.226 149 L C 0.304 177.235 176.870 0.102 0.000 1.089 149 L CA 0.356 55.226 54.840 0.051 0.000 0.864 149 L CB 0.099 42.128 42.059 -0.050 0.000 1.067 149 L HN 0.335 nan 8.230 nan 0.000 0.477 150 F N 0.336 120.240 119.950 -0.076 0.000 2.639 150 F HA 0.468 4.996 4.527 0.001 0.000 0.320 150 F C -0.783 175.006 175.800 -0.018 0.000 1.128 150 F CA -0.839 57.113 58.000 -0.080 0.000 1.037 150 F CB 1.428 40.340 39.000 -0.145 0.000 1.288 150 F HN -0.128 nan 8.300 nan 0.000 0.463 151 S N 3.931 119.252 115.700 -0.632 0.000 2.618 151 S HA 0.961 5.432 4.470 0.001 0.000 0.277 151 S C -2.004 172.225 174.600 -0.619 0.000 1.138 151 S CA -0.785 57.100 58.200 -0.525 0.000 0.844 151 S CB 1.998 65.069 63.200 -0.215 0.000 1.127 151 S HN 0.709 nan 8.310 nan 0.000 0.474 152 V N 1.179 120.857 119.914 -0.394 0.000 2.841 152 V HA 0.656 4.776 4.120 0.001 0.000 0.310 152 V C -0.970 175.011 176.094 -0.189 0.000 1.090 152 V CA -0.527 61.620 62.300 -0.255 0.000 0.930 152 V CB 1.767 33.493 31.823 -0.161 0.000 1.014 152 V HN 1.012 nan 8.190 nan 0.000 0.425 153 Q N 2.459 122.185 119.800 -0.123 0.000 2.304 153 Q HA 0.718 5.058 4.340 0.001 0.000 0.270 153 Q C -2.022 173.931 176.000 -0.077 0.000 1.035 153 Q CA -0.477 55.251 55.803 -0.126 0.000 0.781 153 Q CB 2.356 31.059 28.738 -0.057 0.000 1.261 153 Q HN 0.605 nan 8.270 nan 0.000 0.444 154 V N 3.587 123.427 119.914 -0.124 0.000 2.357 154 V HA 0.462 4.582 4.120 0.001 0.000 0.284 154 V C -0.425 175.794 176.094 0.208 0.000 1.018 154 V CA -0.441 61.907 62.300 0.079 0.000 0.841 154 V CB 1.540 33.454 31.823 0.152 0.000 0.991 154 V HN 0.833 nan 8.190 nan 0.000 0.437 155 T N 6.152 120.790 114.554 0.141 0.000 2.792 155 T HA 0.535 4.886 4.350 0.001 0.000 0.280 155 T C -0.482 174.120 174.700 -0.163 0.000 0.990 155 T CA -0.340 61.749 62.100 -0.019 0.000 0.960 155 T CB 1.517 70.347 68.868 -0.063 0.000 0.939 155 T HN 0.455 nan 8.240 nan 0.000 0.439 156 L N 3.823 124.699 121.223 -0.577 0.000 2.305 156 L HA 0.549 4.889 4.340 0.001 0.000 0.281 156 L C -1.243 175.328 176.870 -0.499 0.000 1.085 156 L CA -0.187 54.226 54.840 -0.712 0.000 0.813 156 L CB -0.113 41.139 42.059 -1.345 0.000 1.157 156 L HN 0.572 nan 8.230 nan 0.000 0.436 157 F N 6.555 126.371 119.950 -0.223 0.000 2.291 157 F HA 0.418 4.945 4.527 0.000 0.000 0.368 157 F C -1.858 173.862 175.800 -0.133 0.000 1.085 157 F CA -2.078 55.845 58.000 -0.130 0.000 1.165 157 F CB 0.490 39.457 39.000 -0.055 0.000 1.429 157 F HN 0.445 nan 8.300 nan 0.000 0.503 158 P HA -0.051 nan 4.420 nan 0.000 0.258 158 P C -0.211 177.087 177.300 -0.004 0.000 1.172 158 P CA 0.932 63.999 63.100 -0.054 0.000 0.762 158 P CB 0.160 31.819 31.700 -0.069 0.000 0.764 159 N N 0.806 119.501 118.700 -0.008 0.000 2.909 159 N HA -0.231 4.509 4.740 0.001 0.000 0.242 159 N C 0.641 176.161 175.510 0.016 0.000 0.975 159 N CA 1.065 54.117 53.050 0.004 0.000 0.921 159 N CB -1.220 37.269 38.487 0.002 0.000 1.112 159 N HN 0.581 nan 8.380 nan 0.000 0.581 160 Q N -1.593 118.228 119.800 0.035 0.000 2.577 160 Q HA 0.418 4.758 4.340 0.001 0.000 0.242 160 Q C 0.967 176.989 176.000 0.037 0.000 0.818 160 Q CA 0.702 56.527 55.803 0.038 0.000 0.962 160 Q CB 1.616 30.387 28.738 0.055 0.000 1.272 160 Q HN 0.335 nan 8.270 nan 0.000 0.593 161 G N 0.399 109.240 108.800 0.069 0.000 2.336 161 G HA2 0.375 4.335 3.960 0.001 0.000 0.286 161 G HA3 0.375 4.335 3.960 0.001 0.000 0.286 161 G C -1.943 173.033 174.900 0.127 0.000 1.269 161 G CA -0.884 44.255 45.100 0.065 0.000 0.873 161 G HN 0.030 nan 8.290 nan 0.000 0.494 162 I N 0.603 121.267 120.570 0.156 0.000 2.619 162 I HA 0.640 4.810 4.170 0.001 0.000 0.292 162 I C 0.128 176.456 176.117 0.352 0.000 1.100 162 I CA -1.005 60.407 61.300 0.188 0.000 1.043 162 I CB 2.276 40.197 38.000 -0.130 0.000 1.239 162 I HN 0.843 nan 8.210 nan 0.000 0.420 163 A N 7.156 130.192 122.820 0.360 0.000 2.304 163 A HA 0.810 5.130 4.320 0.001 0.000 0.323 163 A C -0.679 177.002 177.584 0.163 0.000 1.195 163 A CA -0.448 51.689 52.037 0.168 0.000 0.826 163 A CB 0.643 19.670 19.000 0.045 0.000 1.184 163 A HN 0.656 nan 8.150 nan 0.000 0.496 164 I N 2.630 123.312 120.570 0.186 0.000 2.330 164 I HA 0.412 4.582 4.170 0.001 0.000 0.289 164 I C 0.795 177.011 176.117 0.166 0.000 1.001 164 I CA -0.253 61.132 61.300 0.141 0.000 1.193 164 I CB 1.772 39.795 38.000 0.038 0.000 1.345 164 I HN 0.714 nan 8.210 nan 0.000 0.461 165 G N 7.624 116.481 108.800 0.094 0.000 2.335 165 G HA2 0.711 4.672 3.960 0.001 0.000 0.314 165 G HA3 0.711 4.672 3.960 0.001 0.000 0.314 165 G C -0.675 174.277 174.900 0.086 0.000 1.129 165 G CA -0.352 44.799 45.100 0.085 0.000 0.912 165 G HN 0.506 nan 8.290 nan 0.000 0.443 166 I N 1.829 122.484 120.570 0.141 0.000 2.418 166 I HA 0.323 4.494 4.170 0.001 0.000 0.287 166 I C -0.254 175.895 176.117 0.053 0.000 1.008 166 I CA -0.475 60.896 61.300 0.118 0.000 1.104 166 I CB 2.561 40.773 38.000 0.354 0.000 1.264 166 I HN 0.274 nan 8.210 nan 0.000 0.438 167 T N 6.107 120.627 114.554 -0.057 0.000 2.829 167 T HA 0.469 4.819 4.350 0.001 0.000 0.280 167 T C -0.666 174.025 174.700 -0.015 0.000 0.999 167 T CA -0.789 61.286 62.100 -0.042 0.000 0.983 167 T CB 1.152 69.981 68.868 -0.066 0.000 0.968 167 T HN 0.735 nan 8.240 nan 0.000 0.446 168 N N 1.161 119.867 118.700 0.010 0.000 2.416 168 N HA 0.197 4.937 4.740 0.001 0.000 0.276 168 N C -1.474 174.033 175.510 -0.004 0.000 1.261 168 N CA -0.715 52.355 53.050 0.035 0.000 0.790 168 N CB 1.381 39.895 38.487 0.045 0.000 1.554 168 N HN 0.476 nan 8.380 nan 0.000 0.481 169 H N 0.568 119.618 119.070 -0.033 0.000 2.610 169 H HA 0.070 4.626 4.556 0.001 0.000 0.336 169 H C 0.758 176.069 175.328 -0.028 0.000 1.087 169 H CA 0.310 56.362 56.048 0.007 0.000 1.405 169 H CB 0.737 30.523 29.762 0.039 0.000 1.460 169 H HN 0.653 nan 8.280 nan 0.000 0.538 170 H N 3.895 122.922 119.070 -0.072 0.000 2.456 170 H HA -0.118 4.439 4.556 0.000 0.000 0.296 170 H C 1.820 177.157 175.328 0.015 0.000 1.079 170 H CA 1.275 57.225 56.048 -0.163 0.000 1.322 170 H CB -0.093 29.403 29.762 -0.442 0.000 1.388 170 H HN 0.558 nan 8.280 nan 0.000 0.538 171 C N 0.314 119.927 119.300 0.521 0.000 2.410 171 C HA -0.138 4.322 4.460 0.001 0.000 0.281 171 C C 2.909 177.974 174.990 0.125 0.000 1.318 171 C CA 0.659 59.870 59.018 0.321 0.000 1.776 171 C CB -1.281 26.570 27.740 0.186 0.000 1.942 171 C HN 0.470 nan 8.230 nan 0.000 0.508 172 L N 0.731 121.975 121.223 0.036 0.000 2.046 172 L HA 0.219 4.559 4.340 0.001 0.000 0.208 172 L C 1.059 177.818 176.870 -0.186 0.000 1.077 172 L CA 2.442 57.209 54.840 -0.121 0.000 0.747 172 L CB -0.721 41.141 42.059 -0.328 0.000 0.896 172 L HN 0.452 nan 8.230 nan 0.000 0.432 173 G N -1.991 106.692 108.800 -0.195 0.000 2.320 173 G HA2 0.310 4.270 3.960 0.001 0.000 0.297 173 G HA3 0.310 4.270 3.960 0.001 0.000 0.297 173 G C -1.840 172.915 174.900 -0.240 0.000 1.344 173 G CA -0.183 44.771 45.100 -0.243 0.000 0.851 173 G HN 0.330 nan 8.290 nan 0.000 0.567 174 D N -0.521 119.778 120.400 -0.168 0.000 2.511 174 D HA 0.623 5.264 4.640 0.001 0.000 0.276 174 D C 1.752 177.992 176.300 -0.099 0.000 1.220 174 D CA 0.293 54.204 54.000 -0.149 0.000 1.077 174 D CB 0.491 41.291 40.800 0.001 0.000 1.126 174 D HN 0.894 nan 8.370 nan 0.000 0.583 175 A N -0.268 122.536 122.820 -0.027 0.000 1.978 175 A HA -0.159 4.161 4.320 0.001 0.000 0.220 175 A C 2.167 179.908 177.584 0.263 0.000 1.170 175 A CA 1.923 54.044 52.037 0.141 0.000 0.636 175 A CB -1.062 18.034 19.000 0.159 0.000 0.810 175 A HN 0.451 nan 8.150 nan 0.000 0.448 176 S N -0.572 115.202 115.700 0.123 0.000 2.368 176 S HA -0.127 4.343 4.470 0.001 0.000 0.225 176 S C 2.073 176.766 174.600 0.156 0.000 1.030 176 S CA 1.792 60.063 58.200 0.118 0.000 0.999 176 S CB -0.497 62.728 63.200 0.042 0.000 0.844 176 S HN 0.718 nan 8.310 nan 0.000 0.459 177 T N 2.078 116.659 114.554 0.045 0.000 2.708 177 T HA -0.068 4.282 4.350 0.001 0.000 0.266 177 T C 1.910 176.716 174.700 0.176 0.000 1.037 177 T CA 1.058 63.139 62.100 -0.032 0.000 1.146 177 T CB -0.174 68.477 68.868 -0.361 0.000 0.865 177 T HN 0.335 nan 8.240 nan 0.000 0.435 178 R N -0.252 120.395 120.500 0.246 0.000 2.081 178 R HA -0.027 4.313 4.340 0.001 0.000 0.235 178 R C 2.222 178.786 176.300 0.440 0.000 1.131 178 R CA 1.244 57.585 56.100 0.401 0.000 0.960 178 R CB -0.522 30.012 30.300 0.390 0.000 0.856 178 R HN 0.351 nan 8.270 nan 0.000 0.436 179 F N 0.905 120.999 119.950 0.240 0.000 2.095 179 F HA -0.310 4.217 4.527 0.000 0.000 0.298 179 F C 2.564 178.333 175.800 -0.051 0.000 1.104 179 F CA 1.522 59.491 58.000 -0.051 0.000 1.232 179 F CB -0.701 38.136 39.000 -0.272 0.000 0.987 179 F HN 0.056 nan 8.300 nan 0.000 0.475 180 C N 0.230 119.583 119.300 0.088 0.000 2.413 180 C HA -0.239 4.222 4.460 0.001 0.000 0.276 180 C C 2.750 177.653 174.990 -0.145 0.000 1.236 180 C CA 1.364 60.411 59.018 0.048 0.000 1.735 180 C CB -1.852 26.041 27.740 0.255 0.000 2.031 180 C HN 0.622 nan 8.230 nan 0.000 0.474 181 F N 1.068 120.742 119.950 -0.460 0.000 2.102 181 F HA -0.062 4.465 4.527 0.001 0.000 0.298 181 F C 2.009 177.353 175.800 -0.759 0.000 1.105 181 F CA 1.899 59.169 58.000 -1.217 0.000 1.239 181 F CB -0.398 37.700 39.000 -1.503 0.000 0.991 181 F HN 0.177 nan 8.300 nan 0.000 0.474 182 L N 0.030 121.062 121.223 -0.319 0.000 2.109 182 L HA -0.184 4.157 4.340 0.001 0.000 0.207 182 L C 2.497 179.030 176.870 -0.562 0.000 1.086 182 L CA 1.251 55.907 54.840 -0.306 0.000 0.760 182 L CB -0.671 41.363 42.059 -0.041 0.000 0.910 182 L HN 0.090 nan 8.230 nan 0.000 0.437 183 K N 0.129 120.156 120.400 -0.620 0.000 2.044 183 K HA -0.228 4.092 4.320 0.001 0.000 0.210 183 K C 2.193 178.509 176.600 -0.473 0.000 1.049 183 K CA 1.726 57.670 56.287 -0.573 0.000 0.927 183 K CB -0.234 31.950 32.500 -0.526 0.000 0.713 183 K HN 0.306 nan 8.250 nan 0.000 0.443 184 A N 0.625 123.119 122.820 -0.544 0.000 1.873 184 A HA -0.189 4.132 4.320 0.001 0.000 0.215 184 A C 1.887 179.079 177.584 -0.653 0.000 1.186 184 A CA 1.288 52.890 52.037 -0.725 0.000 0.616 184 A CB -0.880 17.499 19.000 -1.034 0.000 0.823 184 A HN 0.585 nan 8.150 nan 0.000 0.442 185 W N 2.051 122.767 121.300 -0.973 0.000 2.355 185 W HA -0.213 4.447 4.660 0.000 0.000 0.309 185 W C 2.571 178.749 176.519 -0.569 0.000 1.206 185 W CA 2.955 59.830 57.345 -0.783 0.000 1.284 185 W CB -1.120 27.795 29.460 -0.910 0.000 1.145 185 W HN 0.463 nan 8.180 nan 0.000 0.502 186 T N -2.029 112.104 114.554 -0.702 0.000 2.746 186 T HA -0.222 4.128 4.350 0.001 0.000 0.267 186 T C 2.176 176.567 174.700 -0.515 0.000 1.039 186 T CA 2.181 63.738 62.100 -0.905 0.000 1.142 186 T CB -1.159 67.045 68.868 -1.108 0.000 0.866 186 T HN 0.173 nan 8.240 nan 0.000 0.444 187 S N 1.219 116.687 115.700 -0.386 0.000 2.370 187 S HA -0.062 4.409 4.470 0.001 0.000 0.226 187 S C 2.077 176.570 174.600 -0.178 0.000 1.033 187 S CA 1.164 59.224 58.200 -0.234 0.000 1.011 187 S CB -0.728 62.385 63.200 -0.145 0.000 0.852 187 S HN 0.611 nan 8.310 nan 0.000 0.457 188 I N 1.409 121.866 120.570 -0.188 0.000 2.286 188 I HA -0.076 4.094 4.170 0.001 0.000 0.245 188 I C 2.896 178.956 176.117 -0.094 0.000 1.104 188 I CA 0.988 62.217 61.300 -0.117 0.000 1.397 188 I CB -0.547 37.383 38.000 -0.118 0.000 1.072 188 I HN 0.433 nan 8.210 nan 0.000 0.417 189 A N 0.697 123.449 122.820 -0.114 0.000 1.873 189 A HA -0.180 4.140 4.320 0.001 0.000 0.215 189 A C 2.403 179.897 177.584 -0.149 0.000 1.186 189 A CA 1.323 53.296 52.037 -0.108 0.000 0.616 189 A CB -0.537 18.374 19.000 -0.148 0.000 0.823 189 A HN 0.260 nan 8.150 nan 0.000 0.442 190 R N 0.262 120.635 120.500 -0.211 0.000 2.152 190 R HA -0.080 4.260 4.340 0.001 0.000 0.232 190 R C 1.565 177.800 176.300 -0.109 0.000 1.117 190 R CA 1.421 57.410 56.100 -0.184 0.000 0.981 190 R CB -0.214 29.961 30.300 -0.209 0.000 0.870 190 R HN 0.658 nan 8.270 nan 0.000 0.451 191 S N -1.048 114.597 115.700 -0.092 0.000 2.618 191 S HA 0.215 4.686 4.470 0.001 0.000 0.242 191 S C 0.805 175.383 174.600 -0.037 0.000 0.972 191 S CA 0.110 58.276 58.200 -0.056 0.000 1.004 191 S CB 0.871 64.042 63.200 -0.048 0.000 0.778 191 S HN 0.434 nan 8.310 nan 0.000 0.459 192 G N 2.051 110.830 108.800 -0.034 0.000 2.171 192 G HA2 -0.254 3.707 3.960 0.001 0.000 0.238 192 G HA3 -0.254 3.707 3.960 0.001 0.000 0.238 192 G C 0.023 174.917 174.900 -0.010 0.000 1.039 192 G CA -0.396 44.701 45.100 -0.006 0.000 0.759 192 G HN 0.651 nan 8.290 nan 0.000 0.501 193 N N -1.272 117.398 118.700 -0.049 0.000 2.771 193 N HA -0.162 4.579 4.740 0.001 0.000 0.249 193 N C -0.474 174.932 175.510 -0.174 0.000 1.069 193 N CA 1.631 54.590 53.050 -0.150 0.000 0.688 193 N CB -1.351 37.015 38.487 -0.202 0.000 0.928 193 N HN 0.981 nan 8.380 nan 0.000 0.551 194 N N 0.938 119.585 118.700 -0.089 0.000 2.397 194 N HA 0.226 4.966 4.740 0.001 0.000 0.291 194 N C -0.197 175.306 175.510 -0.012 0.000 1.065 194 N CA -0.618 52.406 53.050 -0.042 0.000 0.884 194 N CB 1.099 39.575 38.487 -0.018 0.000 1.551 194 N HN 0.096 nan 8.380 nan 0.000 0.487 195 D N 2.172 122.593 120.400 0.034 0.000 2.328 195 D HA -0.062 4.579 4.640 0.001 0.000 0.221 195 D C 0.956 177.316 176.300 0.100 0.000 1.072 195 D CA 0.183 54.243 54.000 0.099 0.000 0.850 195 D CB -0.014 40.908 40.800 0.203 0.000 0.922 195 D HN 0.850 nan 8.370 nan 0.000 0.516 196 E N 0.366 120.595 120.200 0.048 0.000 2.106 196 E HA -0.202 4.148 4.350 0.001 0.000 0.192 196 E C 1.735 178.332 176.600 -0.005 0.000 0.984 196 E CA 1.116 57.527 56.400 0.018 0.000 0.806 196 E CB -0.320 29.385 29.700 0.009 0.000 0.750 196 E HN 0.129 nan 8.360 nan 0.000 0.458 197 S N -0.141 115.563 115.700 0.007 0.000 2.383 197 S HA -0.153 4.317 4.470 0.001 0.000 0.227 197 S C 1.616 176.214 174.600 -0.002 0.000 1.026 197 S CA 0.936 59.131 58.200 -0.008 0.000 0.981 197 S CB -0.529 62.666 63.200 -0.009 0.000 0.818 197 S HN 0.498 nan 8.310 nan 0.000 0.472 198 F N 1.943 121.825 119.950 -0.114 0.000 2.146 198 F HA 0.142 4.670 4.527 0.001 0.000 0.298 198 F C 1.697 177.405 175.800 -0.154 0.000 1.096 198 F CA 1.267 59.181 58.000 -0.144 0.000 1.275 198 F CB -0.415 38.479 39.000 -0.177 0.000 1.008 198 F HN 0.175 nan 8.300 nan 0.000 0.480 199 L N -0.121 120.884 121.223 -0.363 0.000 2.201 199 L HA -0.105 4.235 4.340 0.001 0.000 0.212 199 L C 2.657 179.345 176.870 -0.303 0.000 1.105 199 L CA 1.004 55.587 54.840 -0.428 0.000 0.775 199 L CB -0.963 40.990 42.059 -0.177 0.000 0.913 199 L HN 0.308 nan 8.230 nan 0.000 0.440 200 A N 0.023 122.724 122.820 -0.199 0.000 1.887 200 A HA -0.053 4.268 4.320 0.001 0.000 0.212 200 A C 1.851 179.346 177.584 -0.149 0.000 1.198 200 A CA 1.100 53.052 52.037 -0.141 0.000 0.628 200 A CB -0.106 18.843 19.000 -0.085 0.000 0.847 200 A HN 0.409 nan 8.150 nan 0.000 0.449 201 N N -0.449 118.159 118.700 -0.152 0.000 2.332 201 N HA 0.121 4.861 4.740 0.001 0.000 0.190 201 N C 1.007 176.432 175.510 -0.142 0.000 1.117 201 N CA 0.720 53.699 53.050 -0.119 0.000 0.883 201 N CB -0.100 38.344 38.487 -0.073 0.000 1.089 201 N HN 0.358 nan 8.380 nan 0.000 0.480 202 G N 0.325 108.986 108.800 -0.232 0.000 2.621 202 G HA2 0.322 4.283 3.960 0.001 0.000 0.271 202 G HA3 0.322 4.283 3.960 0.001 0.000 0.271 202 G C -0.535 174.214 174.900 -0.251 0.000 1.236 202 G CA -0.042 44.941 45.100 -0.194 0.000 0.958 202 G HN -0.020 nan 8.290 nan 0.000 0.512 203 T N 1.431 115.948 114.554 -0.062 0.000 2.781 203 T HA 0.361 4.711 4.350 0.001 0.000 0.305 203 T C 0.369 175.089 174.700 0.034 0.000 1.001 203 T CA -0.316 61.766 62.100 -0.029 0.000 0.950 203 T CB 0.518 69.416 68.868 0.051 0.000 0.955 203 T HN 0.391 nan 8.240 nan 0.000 0.471 204 R N 3.774 124.194 120.500 -0.134 0.000 2.490 204 R HA 0.323 4.663 4.340 0.001 0.000 0.280 204 R C -2.327 173.903 176.300 -0.118 0.000 1.077 204 R CA -1.733 54.296 56.100 -0.118 0.000 1.065 204 R CB 0.147 30.312 30.300 -0.226 0.000 1.003 204 R HN 0.382 nan 8.270 nan 0.000 0.470 205 P HA 0.049 nan 4.420 nan 0.000 0.271 205 P C -0.699 176.284 177.300 -0.529 0.000 1.216 205 P CA -0.123 62.775 63.100 -0.337 0.000 0.776 205 P CB 0.672 32.082 31.700 -0.483 0.000 0.881 206 L N 3.678 124.696 121.223 -0.341 0.000 2.264 206 L HA 0.219 4.559 4.340 0.001 0.000 0.287 206 L C 0.625 177.348 176.870 -0.245 0.000 1.039 206 L CA -0.393 54.314 54.840 -0.223 0.000 0.829 206 L CB 0.269 42.323 42.059 -0.008 0.000 1.211 206 L HN 0.335 nan 8.230 nan 0.000 0.427 207 Y N -0.447 119.858 120.300 0.008 0.000 2.466 207 Y HA 0.093 4.643 4.550 0.000 0.000 0.272 207 Y C 0.619 176.548 175.900 0.049 0.000 1.169 207 Y CA -0.811 57.281 58.100 -0.014 0.000 1.285 207 Y CB -0.325 38.128 38.460 -0.012 0.000 1.078 207 Y HN 0.467 nan 8.280 nan 0.000 0.523 208 D N 1.617 122.131 120.400 0.191 0.000 2.493 208 D HA -0.029 4.611 4.640 0.001 0.000 0.240 208 D C 0.361 176.806 176.300 0.241 0.000 1.142 208 D CA 0.290 54.399 54.000 0.181 0.000 0.872 208 D CB 0.611 41.498 40.800 0.146 0.000 1.173 208 D HN 0.005 nan 8.370 nan 0.000 0.467 209 R N 3.561 124.184 120.500 0.204 0.000 2.893 209 R HA 0.111 4.451 4.340 0.001 0.000 0.243 209 R C 0.940 177.354 176.300 0.189 0.000 1.481 209 R CA -0.073 56.166 56.100 0.231 0.000 1.250 209 R CB -0.783 29.618 30.300 0.168 0.000 1.213 209 R HN 0.553 nan 8.270 nan 0.000 0.609 210 I N -1.936 118.767 120.570 0.223 0.000 3.793 210 I HA 0.252 4.422 4.170 0.001 0.000 0.315 210 I C 0.369 176.502 176.117 0.026 0.000 1.275 210 I CA 0.199 61.555 61.300 0.093 0.000 1.214 210 I CB 0.287 38.332 38.000 0.075 0.000 1.018 210 I HN 0.084 nan 8.210 nan 0.000 0.439 211 I N 2.758 123.367 120.570 0.065 0.000 2.330 211 I HA 0.304 4.474 4.170 0.001 0.000 0.286 211 I C -0.304 175.878 176.117 0.107 0.000 1.025 211 I CA -0.163 61.203 61.300 0.110 0.000 1.197 211 I CB 0.966 39.054 38.000 0.148 0.000 1.358 211 I HN 0.082 nan 8.210 nan 0.000 0.467 212 K N 6.516 126.851 120.400 -0.108 0.000 2.540 212 K HA 0.388 4.709 4.320 0.001 0.000 0.218 212 K C -1.492 174.831 176.600 -0.462 0.000 1.017 212 K CA -0.443 55.738 56.287 -0.176 0.000 1.029 212 K CB 0.779 33.175 32.500 -0.173 0.000 1.348 212 K HN 0.412 nan 8.250 nan 0.000 0.508 213 Y N 2.126 122.489 120.300 0.105 0.000 2.584 213 Y HA 0.184 4.734 4.550 0.001 0.000 0.358 213 Y C -1.787 174.137 175.900 0.039 0.000 1.028 213 Y CA -2.005 56.115 58.100 0.033 0.000 1.148 213 Y CB 0.925 39.351 38.460 -0.056 0.000 1.126 213 Y HN 0.449 nan 8.280 nan 0.000 0.658 214 P HA -0.169 nan 4.420 nan 0.000 0.222 214 P C 1.438 178.800 177.300 0.104 0.000 1.147 214 P CA 1.443 64.619 63.100 0.127 0.000 0.790 214 P CB 0.395 32.144 31.700 0.081 0.000 0.780 215 M N -1.149 118.495 119.600 0.074 0.000 2.156 215 M HA -0.037 4.443 4.480 0.001 0.000 0.264 215 M C 2.172 178.489 176.300 0.028 0.000 1.067 215 M CA 1.211 56.537 55.300 0.043 0.000 1.131 215 M CB -1.966 30.651 32.600 0.027 0.000 1.368 215 M HN -0.067 nan 8.290 nan 0.000 0.416 216 L N 0.579 121.777 121.223 -0.042 0.000 2.083 216 L HA -0.200 4.140 4.340 0.001 0.000 0.209 216 L C 2.029 178.935 176.870 0.059 0.000 1.083 216 L CA 1.515 56.255 54.840 -0.166 0.000 0.752 216 L CB -0.977 40.593 42.059 -0.814 0.000 0.899 216 L HN 0.232 nan 8.230 nan 0.000 0.433 217 D N -0.133 120.375 120.400 0.181 0.000 2.106 217 D HA -0.225 4.415 4.640 0.001 0.000 0.191 217 D C 2.190 178.650 176.300 0.267 0.000 0.997 217 D CA 1.448 55.685 54.000 0.395 0.000 0.834 217 D CB -0.056 40.992 40.800 0.413 0.000 0.956 217 D HN 0.376 nan 8.370 nan 0.000 0.448 218 E N -0.160 120.125 120.200 0.142 0.000 2.152 218 E HA -0.015 4.335 4.350 0.001 0.000 0.192 218 E C 1.986 178.628 176.600 0.069 0.000 0.983 218 E CA 0.858 57.294 56.400 0.059 0.000 0.818 218 E CB -0.001 29.720 29.700 0.035 0.000 0.758 218 E HN 0.237 nan 8.360 nan 0.000 0.467 219 A N 0.106 122.997 122.820 0.118 0.000 1.897 219 A HA -0.161 4.159 4.320 0.001 0.000 0.215 219 A C 1.672 179.335 177.584 0.131 0.000 1.181 219 A CA 1.088 53.184 52.037 0.099 0.000 0.620 219 A CB -0.615 18.438 19.000 0.089 0.000 0.821 219 A HN 0.248 nan 8.150 nan 0.000 0.443 220 Y N -0.115 120.223 120.300 0.064 0.000 2.242 220 Y HA -0.040 4.511 4.550 0.001 0.000 0.291 220 Y C 2.196 178.132 175.900 0.059 0.000 1.137 220 Y CA 0.900 59.075 58.100 0.126 0.000 1.181 220 Y CB -0.386 38.253 38.460 0.297 0.000 0.989 220 Y HN 0.174 nan 8.280 nan 0.000 0.527 221 L N -0.213 121.083 121.223 0.121 0.000 2.027 221 L HA -0.256 4.084 4.340 0.001 0.000 0.206 221 L C 2.541 179.370 176.870 -0.069 0.000 1.074 221 L CA 1.531 56.299 54.840 -0.119 0.000 0.745 221 L CB -0.448 41.401 42.059 -0.351 0.000 0.898 221 L HN 0.150 nan 8.230 nan 0.000 0.433 222 K N -0.167 120.212 120.400 -0.036 0.000 2.074 222 K HA -0.245 4.075 4.320 0.001 0.000 0.209 222 K C 2.258 178.838 176.600 -0.034 0.000 1.048 222 K CA 1.475 57.743 56.287 -0.031 0.000 0.926 222 K CB -0.042 32.446 32.500 -0.021 0.000 0.713 222 K HN 0.158 nan 8.250 nan 0.000 0.444 223 R N -0.505 119.970 120.500 -0.041 0.000 2.189 223 R HA -0.025 4.316 4.340 0.001 0.000 0.218 223 R C 1.791 178.056 176.300 -0.059 0.000 1.074 223 R CA 0.890 56.947 56.100 -0.071 0.000 0.991 223 R CB 0.018 30.235 30.300 -0.138 0.000 0.883 223 R HN 0.186 nan 8.270 nan 0.000 0.457 224 A N 1.097 123.897 122.820 -0.033 0.000 2.208 224 A HA -0.025 4.296 4.320 0.001 0.000 0.209 224 A C -0.019 177.579 177.584 0.025 0.000 1.161 224 A CA 0.174 52.202 52.037 -0.014 0.000 0.782 224 A CB -0.023 18.969 19.000 -0.014 0.000 0.816 224 A HN 0.291 nan 8.150 nan 0.000 0.477 225 K N -1.370 119.035 120.400 0.009 0.000 4.387 225 K HA -0.124 4.196 4.320 0.001 0.000 0.290 225 K C 0.233 176.881 176.600 0.080 0.000 0.936 225 K CA 0.459 56.768 56.287 0.036 0.000 0.890 225 K CB -2.051 30.475 32.500 0.044 0.000 1.617 225 K HN 0.149 nan 8.250 nan 0.000 0.437 226 V N 1.572 121.506 119.914 0.034 0.000 2.788 226 V HA -0.176 3.944 4.120 0.001 0.000 0.251 226 V C 2.499 178.650 176.094 0.096 0.000 1.068 226 V CA 1.953 64.275 62.300 0.036 0.000 1.090 226 V CB -0.048 31.738 31.823 -0.062 0.000 0.710 226 V HN 0.725 nan 8.190 nan 0.000 0.467 227 E N 0.642 120.882 120.200 0.066 0.000 2.268 227 E HA -0.146 4.204 4.350 0.001 0.000 0.195 227 E C 1.906 178.554 176.600 0.079 0.000 0.995 227 E CA 1.565 58.003 56.400 0.064 0.000 0.836 227 E CB -0.382 29.341 29.700 0.037 0.000 0.763 227 E HN 0.706 nan 8.360 nan 0.000 0.491 228 S N -0.812 114.944 115.700 0.094 0.000 2.523 228 S HA 0.090 4.560 4.470 0.001 0.000 0.217 228 S C 1.551 176.222 174.600 0.118 0.000 0.996 228 S CA -0.448 57.802 58.200 0.083 0.000 0.921 228 S CB -0.651 62.580 63.200 0.052 0.000 0.829 228 S HN 0.201 nan 8.310 nan 0.000 0.495 229 F N 4.500 124.467 119.950 0.027 0.000 2.065 229 F HA -0.199 4.329 4.527 0.001 0.000 0.298 229 F C 2.063 177.906 175.800 0.071 0.000 1.112 229 F CA 2.170 60.200 58.000 0.050 0.000 1.212 229 F CB -0.702 38.314 39.000 0.027 0.000 0.975 229 F HN 0.217 nan 8.300 nan 0.000 0.476 230 N N 0.676 119.461 118.700 0.143 0.000 2.049 230 N HA -0.301 4.439 4.740 0.001 0.000 0.198 230 N C 1.740 177.238 175.510 -0.018 0.000 1.030 230 N CA 2.165 55.244 53.050 0.047 0.000 0.870 230 N CB -0.945 37.593 38.487 0.085 0.000 1.045 230 N HN 0.664 nan 8.380 nan 0.000 0.434 231 E N 0.612 120.810 120.200 -0.004 0.000 2.216 231 E HA -0.102 4.248 4.350 0.001 0.000 0.192 231 E C 0.517 177.089 176.600 -0.046 0.000 0.988 231 E CA 1.053 57.444 56.400 -0.015 0.000 0.834 231 E CB 0.004 29.705 29.700 0.001 0.000 0.772 231 E HN 0.227 nan 8.360 nan 0.000 0.479 232 D N -0.014 120.339 120.400 -0.078 0.000 2.301 232 D HA -0.021 4.619 4.640 0.001 0.000 0.206 232 D C -0.222 175.975 176.300 -0.171 0.000 0.979 232 D CA 0.253 54.191 54.000 -0.103 0.000 0.874 232 D CB -0.198 40.559 40.800 -0.072 0.000 0.968 232 D HN 0.160 nan 8.370 nan 0.000 0.510 233 Y N 2.087 122.135 120.300 -0.420 0.000 2.620 233 Y HA 0.227 4.778 4.550 0.001 0.000 0.330 233 Y C -0.113 175.653 175.900 -0.224 0.000 1.186 233 Y CA -0.540 57.282 58.100 -0.463 0.000 1.467 233 Y CB 0.336 38.358 38.460 -0.732 0.000 1.262 233 Y HN -0.228 nan 8.280 nan 0.000 0.550 234 V N 2.831 122.186 119.914 -0.931 0.000 2.971 234 V HA 0.541 4.661 4.120 0.001 0.000 0.309 234 V C -0.166 175.440 176.094 -0.812 0.000 1.130 234 V CA -0.584 61.321 62.300 -0.659 0.000 0.964 234 V CB 1.142 32.776 31.823 -0.316 0.000 1.029 234 V HN 0.898 nan 8.190 nan 0.000 0.427 235 T N 0.766 115.044 114.554 -0.459 0.000 2.932 235 T HA 0.337 4.687 4.350 0.001 0.000 0.312 235 T C 0.099 174.692 174.700 -0.179 0.000 1.071 235 T CA -0.017 61.930 62.100 -0.255 0.000 1.128 235 T CB 0.745 69.560 68.868 -0.089 0.000 0.984 235 T HN 0.912 nan 8.240 nan 0.000 0.549 236 Q N 1.442 121.170 119.800 -0.120 0.000 2.506 236 Q HA 0.236 4.577 4.340 0.001 0.000 0.380 236 Q C -0.604 175.354 176.000 -0.070 0.000 0.867 236 Q CA -0.363 55.400 55.803 -0.066 0.000 1.093 236 Q CB 1.000 29.702 28.738 -0.060 0.000 1.388 236 Q HN 0.720 nan 8.270 nan 0.000 0.400 237 S N 0.938 116.599 115.700 -0.065 0.000 2.548 237 S HA 0.308 4.778 4.470 0.001 0.000 0.277 237 S C 0.217 174.752 174.600 -0.108 0.000 1.315 237 S CA -0.430 57.719 58.200 -0.086 0.000 1.050 237 S CB 0.851 64.016 63.200 -0.058 0.000 0.918 237 S HN 0.375 nan 8.310 nan 0.000 0.497 238 L N 2.618 123.713 121.223 -0.212 0.000 2.367 238 L HA 0.544 4.885 4.340 0.001 0.000 0.275 238 L C 0.364 177.000 176.870 -0.390 0.000 1.129 238 L CA -0.091 54.491 54.840 -0.430 0.000 0.839 238 L CB 0.478 42.019 42.059 -0.863 0.000 1.133 238 L HN 0.777 nan 8.230 nan 0.000 0.453 239 A N 2.382 125.061 122.820 -0.235 0.000 2.515 239 A HA 0.757 5.077 4.320 0.001 0.000 0.298 239 A C -0.085 177.631 177.584 0.220 0.000 1.059 239 A CA -0.153 51.915 52.037 0.051 0.000 0.698 239 A CB 1.291 20.310 19.000 0.031 0.000 1.289 239 A HN 0.716 nan 8.150 nan 0.000 0.404 240 G N 0.742 109.736 108.800 0.325 0.000 2.553 240 G HA2 0.602 4.562 3.960 0.001 0.000 0.278 240 G HA3 0.602 4.562 3.960 0.001 0.000 0.278 240 G C -2.066 172.910 174.900 0.128 0.000 1.349 240 G CA -0.820 44.427 45.100 0.244 0.000 1.037 240 G HN 0.674 nan 8.290 nan 0.000 0.508 241 P HA 0.543 nan 4.420 nan 0.000 0.281 241 P C -0.936 176.417 177.300 0.089 0.000 1.264 241 P CA -0.478 62.671 63.100 0.082 0.000 0.824 241 P CB 1.968 33.697 31.700 0.048 0.000 1.092 242 S N -0.574 115.171 115.700 0.076 0.000 2.556 242 S HA 0.310 4.781 4.470 0.001 0.000 0.271 242 S C -0.043 174.585 174.600 0.046 0.000 1.135 242 S CA -0.562 57.683 58.200 0.075 0.000 0.858 242 S CB 1.152 64.426 63.200 0.124 0.000 1.114 242 S HN 0.594 nan 8.310 nan 0.000 0.468 243 D N 1.974 122.399 120.400 0.043 0.000 2.339 243 D HA 0.081 4.721 4.640 0.001 0.000 0.217 243 D C -0.090 176.230 176.300 0.034 0.000 1.050 243 D CA 0.043 54.063 54.000 0.034 0.000 0.856 243 D CB 0.084 40.903 40.800 0.032 0.000 0.922 243 D HN 0.391 nan 8.370 nan 0.000 0.518 244 K N 0.597 121.021 120.400 0.040 0.000 2.355 244 K HA 0.323 4.644 4.320 0.001 0.000 0.270 244 K C 0.121 176.735 176.600 0.024 0.000 1.003 244 K CA -0.138 56.170 56.287 0.035 0.000 0.957 244 K CB 1.494 34.024 32.500 0.050 0.000 0.939 244 K HN 0.129 nan 8.250 nan 0.000 0.482 245 L N 2.222 123.454 121.223 0.015 0.000 2.342 245 L HA 0.499 4.839 4.340 0.001 0.000 0.271 245 L C -0.018 176.837 176.870 -0.025 0.000 1.008 245 L CA -0.963 53.882 54.840 0.008 0.000 0.818 245 L CB 1.801 43.871 42.059 0.018 0.000 1.296 245 L HN 0.548 nan 8.230 nan 0.000 0.427 246 R N 2.134 122.605 120.500 -0.048 0.000 2.387 246 R HA 0.841 5.181 4.340 0.001 0.000 0.314 246 R C -1.306 174.904 176.300 -0.151 0.000 0.958 246 R CA -0.247 55.777 56.100 -0.127 0.000 0.846 246 R CB 1.706 31.858 30.300 -0.247 0.000 1.147 246 R HN 0.783 nan 8.270 nan 0.000 0.447 247 A N 2.583 125.277 122.820 -0.209 0.000 2.498 247 A HA 0.597 4.917 4.320 0.001 0.000 0.298 247 A C -1.170 176.115 177.584 -0.499 0.000 1.075 247 A CA -0.720 51.082 52.037 -0.392 0.000 0.714 247 A CB 2.251 20.933 19.000 -0.530 0.000 1.299 247 A HN 0.651 nan 8.150 nan 0.000 0.407 248 T N 1.551 115.741 114.554 -0.607 0.000 2.779 248 T HA 0.623 4.974 4.350 0.001 0.000 0.280 248 T C -1.104 173.171 174.700 -0.707 0.000 0.987 248 T CA 0.155 61.978 62.100 -0.462 0.000 0.966 248 T CB 0.146 68.870 68.868 -0.241 0.000 0.933 248 T HN 0.323 nan 8.240 nan 0.000 0.442 249 F N 2.826 122.617 119.950 -0.265 0.000 2.469 249 F HA 0.558 5.085 4.527 0.000 0.000 0.332 249 F C 0.172 175.852 175.800 -0.201 0.000 1.103 249 F CA -1.374 56.347 58.000 -0.465 0.000 0.979 249 F CB 1.111 39.425 39.000 -1.145 0.000 1.137 249 F HN 0.241 nan 8.300 nan 0.000 0.463 250 I N 4.768 125.401 120.570 0.106 0.000 2.339 250 I HA 0.288 4.459 4.170 0.001 0.000 0.290 250 I C -0.493 175.780 176.117 0.260 0.000 0.994 250 I CA -0.576 60.810 61.300 0.143 0.000 1.191 250 I CB 1.433 39.470 38.000 0.061 0.000 1.343 250 I HN 0.476 nan 8.210 nan 0.000 0.458 251 L N 6.454 127.798 121.223 0.201 0.000 2.272 251 L HA 0.250 4.590 4.340 0.001 0.000 0.284 251 L C 0.853 177.750 176.870 0.044 0.000 1.045 251 L CA -0.521 54.386 54.840 0.111 0.000 0.842 251 L CB 1.175 43.287 42.059 0.088 0.000 1.224 251 L HN 0.676 nan 8.230 nan 0.000 0.430 252 T N -1.254 113.309 114.554 0.015 0.000 2.856 252 T HA 0.051 4.401 4.350 0.001 0.000 0.306 252 T C 1.217 175.910 174.700 -0.012 0.000 1.062 252 T CA -0.379 61.721 62.100 -0.000 0.000 1.083 252 T CB 1.270 70.132 68.868 -0.011 0.000 0.984 252 T HN 0.613 nan 8.240 nan 0.000 0.542 253 R N 0.873 121.369 120.500 -0.007 0.000 2.127 253 R HA -0.105 4.235 4.340 0.001 0.000 0.238 253 R C 2.503 178.791 176.300 -0.019 0.000 1.134 253 R CA 1.427 57.524 56.100 -0.006 0.000 0.975 253 R CB -0.936 29.363 30.300 -0.001 0.000 0.865 253 R HN 0.862 nan 8.270 nan 0.000 0.447 254 A N 0.045 122.849 122.820 -0.027 0.000 1.898 254 A HA -0.083 4.237 4.320 0.001 0.000 0.216 254 A C 2.216 179.766 177.584 -0.058 0.000 1.181 254 A CA 1.397 53.413 52.037 -0.035 0.000 0.620 254 A CB -0.395 18.585 19.000 -0.033 0.000 0.819 254 A HN 0.210 nan 8.150 nan 0.000 0.442 255 V N 0.280 120.147 119.914 -0.079 0.000 2.307 255 V HA -0.264 3.856 4.120 0.001 0.000 0.245 255 V C 2.423 178.434 176.094 -0.138 0.000 1.045 255 V CA 1.989 64.207 62.300 -0.136 0.000 1.024 255 V CB -0.730 30.982 31.823 -0.184 0.000 0.651 255 V HN 0.570 nan 8.190 nan 0.000 0.449 256 I N 0.565 121.081 120.570 -0.091 0.000 2.151 256 I HA -0.282 3.888 4.170 0.001 0.000 0.243 256 I C 2.427 178.529 176.117 -0.024 0.000 1.080 256 I CA 1.710 62.979 61.300 -0.052 0.000 1.339 256 I CB -0.576 37.419 38.000 -0.007 0.000 1.039 256 I HN 0.354 nan 8.210 nan 0.000 0.409 257 N N 0.555 119.243 118.700 -0.021 0.000 2.166 257 N HA -0.203 4.537 4.740 0.001 0.000 0.186 257 N C 1.858 177.361 175.510 -0.012 0.000 1.019 257 N CA 1.282 54.326 53.050 -0.009 0.000 0.856 257 N CB -0.288 38.191 38.487 -0.012 0.000 0.993 257 N HN 0.485 nan 8.380 nan 0.000 0.426 258 Q N 0.045 119.823 119.800 -0.037 0.000 2.167 258 Q HA 0.038 4.378 4.340 0.001 0.000 0.202 258 Q C 2.076 178.061 176.000 -0.025 0.000 0.970 258 Q CA 0.626 56.406 55.803 -0.040 0.000 0.855 258 Q CB 0.035 28.732 28.738 -0.069 0.000 0.911 258 Q HN 0.364 nan 8.270 nan 0.000 0.438 259 L N 0.367 121.563 121.223 -0.044 0.000 2.072 259 L HA -0.169 4.171 4.340 0.001 0.000 0.205 259 L C 2.349 179.330 176.870 0.185 0.000 1.079 259 L CA 1.023 55.881 54.840 0.030 0.000 0.752 259 L CB -0.319 41.676 42.059 -0.108 0.000 0.906 259 L HN 0.102 nan 8.230 nan 0.000 0.436 260 K N 0.052 120.519 120.400 0.110 0.000 2.074 260 K HA -0.211 4.109 4.320 0.001 0.000 0.209 260 K C 1.699 178.340 176.600 0.068 0.000 1.048 260 K CA 1.718 58.061 56.287 0.093 0.000 0.926 260 K CB -0.242 32.289 32.500 0.051 0.000 0.713 260 K HN 0.319 nan 8.250 nan 0.000 0.444 261 D N 0.086 120.515 120.400 0.049 0.000 2.117 261 D HA -0.142 4.498 4.640 0.001 0.000 0.198 261 D C 1.938 178.263 176.300 0.041 0.000 0.982 261 D CA 0.945 54.964 54.000 0.031 0.000 0.828 261 D CB -0.140 40.669 40.800 0.015 0.000 0.967 261 D HN 0.147 nan 8.370 nan 0.000 0.464 262 R N 0.606 121.148 120.500 0.070 0.000 2.091 262 R HA -0.108 4.232 4.340 0.001 0.000 0.238 262 R C 2.140 178.486 176.300 0.077 0.000 1.136 262 R CA 0.928 57.082 56.100 0.090 0.000 0.959 262 R CB -0.162 30.229 30.300 0.152 0.000 0.856 262 R HN 0.007 nan 8.270 nan 0.000 0.437 263 V N 0.934 120.897 119.914 0.082 0.000 2.307 263 V HA -0.225 3.895 4.120 0.001 0.000 0.245 263 V C 2.217 178.305 176.094 -0.010 0.000 1.045 263 V CA 1.668 63.962 62.300 -0.010 0.000 1.024 263 V CB -0.348 31.448 31.823 -0.045 0.000 0.651 263 V HN 0.325 nan 8.190 nan 0.000 0.449 264 L N -0.056 121.172 121.223 0.007 0.000 2.217 264 L HA -0.062 4.278 4.340 0.001 0.000 0.211 264 L C 2.599 179.466 176.870 -0.004 0.000 1.107 264 L CA 1.250 56.089 54.840 -0.002 0.000 0.783 264 L CB -0.693 41.366 42.059 0.001 0.000 0.919 264 L HN 0.330 nan 8.230 nan 0.000 0.442 265 A N -0.320 122.501 122.820 0.002 0.000 1.854 265 A HA -0.235 4.085 4.320 0.001 0.000 0.214 265 A C 2.247 179.828 177.584 -0.005 0.000 1.192 265 A CA 1.480 53.517 52.037 0.000 0.000 0.611 265 A CB -0.511 18.493 19.000 0.006 0.000 0.832 265 A HN 0.397 nan 8.150 nan 0.000 0.442 266 Q N -0.871 118.925 119.800 -0.006 0.000 2.224 266 Q HA 0.049 4.389 4.340 0.001 0.000 0.203 266 Q C -0.144 175.841 176.000 -0.025 0.000 0.970 266 Q CA 0.945 56.738 55.803 -0.015 0.000 0.865 266 Q CB -0.069 28.659 28.738 -0.017 0.000 0.922 266 Q HN 0.566 nan 8.270 nan 0.000 0.445 267 L N 1.444 122.650 121.223 -0.028 0.000 2.529 267 L HA 0.329 4.669 4.340 0.001 0.000 0.246 267 L C -2.000 174.855 176.870 -0.025 0.000 1.394 267 L CA -1.319 53.502 54.840 -0.032 0.000 0.906 267 L CB 1.430 43.462 42.059 -0.046 0.000 1.170 267 L HN 0.040 nan 8.230 nan 0.000 0.501 268 P HA -0.064 nan 4.420 nan 0.000 0.233 268 P C 1.026 178.314 177.300 -0.021 0.000 1.167 268 P CA 0.904 63.993 63.100 -0.018 0.000 0.770 268 P CB 0.094 31.785 31.700 -0.015 0.000 0.837 269 T N -4.165 110.374 114.554 -0.024 0.000 3.129 269 T HA 0.220 4.570 4.350 0.001 0.000 0.267 269 T C 0.426 175.103 174.700 -0.039 0.000 1.018 269 T CA -0.559 61.523 62.100 -0.030 0.000 0.903 269 T CB -0.560 68.291 68.868 -0.028 0.000 1.067 269 T HN -0.155 nan 8.240 nan 0.000 0.549 270 L N 2.663 123.867 121.223 -0.032 0.000 2.534 270 L HA 0.251 4.591 4.340 0.001 0.000 0.271 270 L C 1.177 178.029 176.870 -0.030 0.000 1.178 270 L CA 0.463 55.288 54.840 -0.027 0.000 0.907 270 L CB 0.098 42.151 42.059 -0.010 0.000 1.164 270 L HN 0.224 nan 8.230 nan 0.000 0.482 271 E N 3.854 124.012 120.200 -0.070 0.000 2.427 271 E HA -0.108 4.242 4.350 0.001 0.000 0.196 271 E C -0.769 175.869 176.600 0.063 0.000 1.028 271 E CA 0.617 56.945 56.400 -0.121 0.000 0.864 271 E CB 0.194 29.600 29.700 -0.490 0.000 0.813 271 E HN 0.628 nan 8.360 nan 0.000 0.514 272 Y N -0.150 120.153 120.300 0.006 0.000 2.332 272 Y HA 0.293 4.843 4.550 0.001 0.000 0.325 272 Y C -1.508 174.432 175.900 0.065 0.000 1.054 272 Y CA -0.905 57.245 58.100 0.083 0.000 1.119 272 Y CB 1.308 39.866 38.460 0.163 0.000 1.168 272 Y HN -0.374 nan 8.280 nan 0.000 0.439 273 V N 5.259 125.180 119.914 0.011 0.000 2.569 273 V HA 0.663 4.783 4.120 0.001 0.000 0.301 273 V C -0.811 175.271 176.094 -0.020 0.000 1.044 273 V CA -0.513 61.831 62.300 0.073 0.000 0.874 273 V CB 1.592 33.430 31.823 0.025 0.000 1.002 273 V HN 0.768 nan 8.190 nan 0.000 0.424 274 S N 2.198 117.975 115.700 0.130 0.000 2.661 274 S HA 0.516 4.986 4.470 0.001 0.000 0.285 274 S C 0.816 175.504 174.600 0.148 0.000 1.138 274 S CA -0.057 58.212 58.200 0.114 0.000 0.855 274 S CB 1.867 65.200 63.200 0.221 0.000 1.136 274 S HN 0.438 nan 8.310 nan 0.000 0.484 275 S N 0.210 115.987 115.700 0.127 0.000 2.387 275 S HA -0.068 4.402 4.470 0.001 0.000 0.230 275 S C 1.255 175.945 174.600 0.150 0.000 1.035 275 S CA 1.734 60.006 58.200 0.120 0.000 1.014 275 S CB -0.774 62.487 63.200 0.102 0.000 0.836 275 S HN 0.621 nan 8.310 nan 0.000 0.466 276 F N 2.753 122.730 119.950 0.045 0.000 2.084 276 F HA -0.182 4.345 4.527 0.001 0.000 0.296 276 F C 2.802 178.601 175.800 -0.002 0.000 1.111 276 F CA 1.918 59.918 58.000 0.001 0.000 1.224 276 F CB -1.061 37.903 39.000 -0.059 0.000 0.991 276 F HN 0.310 nan 8.300 nan 0.000 0.471 277 T N -1.988 112.638 114.554 0.120 0.000 2.746 277 T HA -0.161 4.189 4.350 0.001 0.000 0.267 277 T C 2.041 176.753 174.700 0.019 0.000 1.039 277 T CA 1.611 63.736 62.100 0.042 0.000 1.142 277 T CB -1.293 67.718 68.868 0.238 0.000 0.866 277 T HN 0.136 nan 8.240 nan 0.000 0.444 278 V N 2.155 122.128 119.914 0.099 0.000 2.343 278 V HA -0.050 4.071 4.120 0.001 0.000 0.247 278 V C 3.272 179.491 176.094 0.210 0.000 1.051 278 V CA 1.596 64.022 62.300 0.210 0.000 1.036 278 V CB -1.435 30.521 31.823 0.221 0.000 0.654 278 V HN 0.718 nan 8.190 nan 0.000 0.451 279 A N -1.027 121.827 122.820 0.057 0.000 1.883 279 A HA -0.282 4.038 4.320 0.001 0.000 0.217 279 A C 2.372 179.968 177.584 0.020 0.000 1.186 279 A CA 2.331 54.391 52.037 0.039 0.000 0.624 279 A CB -1.210 17.773 19.000 -0.028 0.000 0.822 279 A HN 0.588 nan 8.150 nan 0.000 0.444 280 C N -1.108 118.074 119.300 -0.198 0.000 2.429 280 C HA 0.031 4.491 4.460 0.001 0.000 0.277 280 C C 3.341 178.208 174.990 -0.205 0.000 1.262 280 C CA 0.824 59.690 59.018 -0.253 0.000 1.733 280 C CB -1.396 26.104 27.740 -0.401 0.000 2.010 280 C HN 0.705 nan 8.230 nan 0.000 0.483 281 A N -0.890 121.937 122.820 0.012 0.000 1.902 281 A HA -0.227 4.094 4.320 0.001 0.000 0.217 281 A C 2.001 179.777 177.584 0.320 0.000 1.181 281 A CA 1.826 53.962 52.037 0.166 0.000 0.623 281 A CB -0.984 18.074 19.000 0.097 0.000 0.818 281 A HN 0.654 nan 8.150 nan 0.000 0.443 282 Y N -0.314 120.158 120.300 0.288 0.000 2.145 282 Y HA -0.173 4.378 4.550 0.001 0.000 0.286 282 Y C 2.071 178.010 175.900 0.066 0.000 1.145 282 Y CA 1.829 59.977 58.100 0.080 0.000 1.148 282 Y CB -0.301 38.041 38.460 -0.197 0.000 0.981 282 Y HN 0.279 nan 8.280 nan 0.000 0.507 283 I N -0.185 120.485 120.570 0.166 0.000 2.252 283 I HA -0.292 3.878 4.170 0.001 0.000 0.245 283 I C 2.443 178.701 176.117 0.235 0.000 1.102 283 I CA 1.435 62.865 61.300 0.217 0.000 1.385 283 I CB -0.756 37.464 38.000 0.366 0.000 1.064 283 I HN 0.556 nan 8.210 nan 0.000 0.414 284 W N 0.135 121.358 121.300 -0.129 0.000 2.317 284 W HA -0.351 4.309 4.660 0.000 0.000 0.318 284 W C 2.729 179.193 176.519 -0.092 0.000 1.227 284 W CA 1.152 58.392 57.345 -0.175 0.000 1.269 284 W CB -0.258 28.841 29.460 -0.600 0.000 1.155 284 W HN 0.178 nan 8.180 nan 0.000 0.484 285 S N -0.301 115.349 115.700 -0.084 0.000 2.370 285 S HA -0.260 4.211 4.470 0.001 0.000 0.226 285 S C 1.707 176.163 174.600 -0.239 0.000 1.033 285 S CA 1.792 59.843 58.200 -0.248 0.000 1.011 285 S CB -0.874 62.181 63.200 -0.242 0.000 0.852 285 S HN 0.449 nan 8.310 nan 0.000 0.457 286 C N 0.862 119.977 119.300 -0.307 0.000 2.446 286 C HA 0.062 4.522 4.460 0.001 0.000 0.277 286 C C 2.398 177.363 174.990 -0.042 0.000 1.275 286 C CA 0.413 59.212 59.018 -0.366 0.000 1.727 286 C CB -1.400 25.973 27.740 -0.612 0.000 2.010 286 C HN 0.618 nan 8.230 nan 0.000 0.486 287 I N 1.449 122.177 120.570 0.262 0.000 2.226 287 I HA -0.209 3.961 4.170 0.001 0.000 0.245 287 I C 2.766 179.033 176.117 0.250 0.000 1.100 287 I CA 1.535 63.084 61.300 0.414 0.000 1.374 287 I CB -0.565 37.729 38.000 0.489 0.000 1.057 287 I HN 0.282 nan 8.210 nan 0.000 0.413 288 A N 1.232 124.138 122.820 0.143 0.000 1.883 288 A HA -0.252 4.068 4.320 0.001 0.000 0.217 288 A C 2.298 179.887 177.584 0.009 0.000 1.186 288 A CA 1.911 53.965 52.037 0.028 0.000 0.624 288 A CB -0.506 18.398 19.000 -0.161 0.000 0.822 288 A HN 0.348 nan 8.150 nan 0.000 0.444 289 K N -0.261 120.119 120.400 -0.035 0.000 2.057 289 K HA -0.107 4.213 4.320 0.001 0.000 0.207 289 K C 2.431 179.040 176.600 0.016 0.000 1.049 289 K CA 1.427 57.690 56.287 -0.040 0.000 0.931 289 K CB -0.272 32.168 32.500 -0.101 0.000 0.714 289 K HN 0.467 nan 8.250 nan 0.000 0.440 290 S N 0.729 116.471 115.700 0.070 0.000 2.368 290 S HA -0.103 4.368 4.470 0.001 0.000 0.225 290 S C 2.043 176.722 174.600 0.132 0.000 1.030 290 S CA 0.909 59.200 58.200 0.151 0.000 0.999 290 S CB 0.025 63.438 63.200 0.356 0.000 0.844 290 S HN 0.169 nan 8.310 nan 0.000 0.459 291 R N 1.006 121.584 120.500 0.130 0.000 2.075 291 R HA 0.117 4.458 4.340 0.001 0.000 0.226 291 R C 0.820 177.165 176.300 0.075 0.000 1.114 291 R CA 0.817 56.983 56.100 0.110 0.000 0.972 291 R CB -1.315 29.064 30.300 0.130 0.000 0.869 291 R HN 0.585 nan 8.270 nan 0.000 0.437 292 N N 1.673 120.407 118.700 0.057 0.000 2.727 292 N HA -0.150 4.590 4.740 0.001 0.000 0.249 292 N C -0.593 174.940 175.510 0.038 0.000 1.048 292 N CA 0.928 53.998 53.050 0.034 0.000 0.714 292 N CB -0.713 37.792 38.487 0.029 0.000 0.959 292 N HN 0.443 nan 8.380 nan 0.000 0.544 293 D N -1.098 119.331 120.400 0.050 0.000 2.390 293 D HA 0.270 4.910 4.640 0.001 0.000 0.279 293 D C 0.899 177.224 176.300 0.042 0.000 1.193 293 D CA 0.029 54.060 54.000 0.052 0.000 1.112 293 D CB 0.103 40.946 40.800 0.072 0.000 1.182 293 D HN 0.306 nan 8.370 nan 0.000 0.569 294 K N -1.798 118.633 120.400 0.051 0.000 2.312 294 K HA 0.330 4.650 4.320 0.001 0.000 0.206 294 K C -0.169 176.462 176.600 0.052 0.000 1.121 294 K CA -0.170 56.142 56.287 0.042 0.000 0.923 294 K CB 0.741 33.265 32.500 0.039 0.000 1.162 294 K HN 0.158 nan 8.250 nan 0.000 0.478 295 L N 1.363 122.633 121.223 0.079 0.000 2.493 295 L HA 0.293 4.633 4.340 0.001 0.000 0.265 295 L C -2.074 174.896 176.870 0.166 0.000 0.954 295 L CA -0.294 54.608 54.840 0.103 0.000 0.844 295 L CB 2.156 44.266 42.059 0.084 0.000 1.302 295 L HN -0.009 nan 8.230 nan 0.000 0.405 296 Q N 4.381 124.334 119.800 0.255 0.000 2.375 296 Q HA 0.569 4.909 4.340 0.001 0.000 0.271 296 Q C -1.579 174.705 176.000 0.473 0.000 1.074 296 Q CA -0.827 55.231 55.803 0.424 0.000 0.808 296 Q CB 3.325 32.480 28.738 0.694 0.000 1.327 296 Q HN 0.727 nan 8.270 nan 0.000 0.441 297 L N 2.468 123.864 121.223 0.288 0.000 2.329 297 L HA 0.660 5.001 4.340 0.001 0.000 0.279 297 L C -1.667 175.163 176.870 -0.066 0.000 1.014 297 L CA -0.700 54.237 54.840 0.162 0.000 0.814 297 L CB 1.020 43.152 42.059 0.122 0.000 1.257 297 L HN 0.630 nan 8.230 nan 0.000 0.424 298 F N 3.999 123.681 119.950 -0.447 0.000 2.539 298 F HA 0.812 5.339 4.527 0.000 0.000 0.318 298 F C -0.145 175.454 175.800 -0.335 0.000 1.135 298 F CA -0.205 57.377 58.000 -0.697 0.000 0.915 298 F CB 1.869 39.765 39.000 -1.840 0.000 1.176 298 F HN 0.511 nan 8.300 nan 0.000 0.440 299 G N 3.925 112.444 108.800 -0.468 0.000 2.695 299 G HA2 0.696 4.656 3.960 0.001 0.000 0.290 299 G HA3 0.696 4.656 3.960 0.001 0.000 0.290 299 G C -2.128 172.030 174.900 -1.236 0.000 1.410 299 G CA -0.763 43.989 45.100 -0.580 0.000 0.844 299 G HN 0.774 nan 8.290 nan 0.000 0.478 300 F N -1.703 117.391 119.950 -1.427 0.000 2.654 300 F HA 0.802 5.329 4.527 0.000 0.000 0.308 300 F C -2.911 172.442 175.800 -0.744 0.000 1.108 300 F CA -2.815 54.484 58.000 -1.168 0.000 0.957 300 F CB 1.330 40.170 39.000 -0.268 0.000 1.309 300 F HN 0.407 nan 8.300 nan 0.000 0.446 301 P HA 0.482 nan 4.420 nan 0.000 0.276 301 P C -0.870 176.579 177.300 0.249 0.000 1.244 301 P CA -0.163 63.091 63.100 0.257 0.000 0.801 301 P CB 1.977 33.909 31.700 0.386 0.000 1.006 302 I N 1.069 121.776 120.570 0.228 0.000 2.447 302 I HA 0.203 4.373 4.170 0.001 0.000 0.287 302 I C 0.084 176.258 176.117 0.095 0.000 1.023 302 I CA -0.793 60.615 61.300 0.181 0.000 1.083 302 I CB 1.778 39.940 38.000 0.270 0.000 1.245 302 I HN 0.203 nan 8.210 nan 0.000 0.434 303 D N 5.840 126.257 120.400 0.029 0.000 2.358 303 D HA 0.104 4.744 4.640 0.001 0.000 0.258 303 D C 0.869 177.126 176.300 -0.072 0.000 1.223 303 D CA 0.315 54.292 54.000 -0.037 0.000 0.886 303 D CB 0.856 41.629 40.800 -0.045 0.000 1.120 303 D HN 0.408 nan 8.370 nan 0.000 0.482 304 R N 2.965 123.357 120.500 -0.180 0.000 2.317 304 R HA 0.146 4.487 4.340 0.001 0.000 0.208 304 R C 1.914 178.088 176.300 -0.209 0.000 0.914 304 R CA -0.152 55.800 56.100 -0.247 0.000 1.060 304 R CB 0.454 30.508 30.300 -0.410 0.000 1.015 304 R HN 0.374 nan 8.270 nan 0.000 0.498 305 R N 0.891 121.280 120.500 -0.186 0.000 2.115 305 R HA -0.181 4.159 4.340 0.001 0.000 0.239 305 R C 2.099 178.345 176.300 -0.090 0.000 1.133 305 R CA 2.119 58.130 56.100 -0.149 0.000 0.935 305 R CB -0.393 29.849 30.300 -0.097 0.000 0.853 305 R HN 0.164 nan 8.270 nan 0.000 0.433 306 A N 0.398 123.185 122.820 -0.055 0.000 2.168 306 A HA -0.067 4.253 4.320 0.001 0.000 0.215 306 A C 1.710 179.290 177.584 -0.006 0.000 1.152 306 A CA 0.928 52.951 52.037 -0.023 0.000 0.716 306 A CB -0.070 18.925 19.000 -0.008 0.000 0.794 306 A HN 0.214 nan 8.150 nan 0.000 0.465 307 R N -1.179 119.308 120.500 -0.021 0.000 2.362 307 R HA 0.273 4.613 4.340 0.001 0.000 0.227 307 R C 0.199 176.490 176.300 -0.015 0.000 0.905 307 R CA -0.208 55.901 56.100 0.015 0.000 1.067 307 R CB 0.102 30.449 30.300 0.079 0.000 1.078 307 R HN 0.353 nan 8.270 nan 0.000 0.516 308 M N 1.106 120.678 119.600 -0.047 0.000 2.245 308 M HA 0.099 4.580 4.480 0.001 0.000 0.330 308 M C 0.058 176.371 176.300 0.021 0.000 1.098 308 M CA 0.480 55.769 55.300 -0.018 0.000 1.172 308 M CB 0.528 33.114 32.600 -0.023 0.000 1.467 308 M HN -0.248 nan 8.290 nan 0.000 0.454 309 K N 3.191 123.622 120.400 0.051 0.000 2.464 309 K HA 0.455 4.776 4.320 0.001 0.000 0.252 309 K C -2.098 174.546 176.600 0.073 0.000 1.000 309 K CA -1.346 54.976 56.287 0.058 0.000 0.951 309 K CB 0.396 32.933 32.500 0.062 0.000 1.183 309 K HN 0.509 nan 8.250 nan 0.000 0.445 310 P HA 0.406 nan 4.420 nan 0.000 0.276 310 P C -2.729 174.580 177.300 0.016 0.000 1.252 310 P CA -1.564 61.554 63.100 0.030 0.000 0.802 310 P CB -0.007 31.706 31.700 0.023 0.000 1.035 311 P HA 0.112 nan 4.420 nan 0.000 0.269 311 P C -0.217 177.067 177.300 -0.027 0.000 1.209 311 P CA 0.173 63.266 63.100 -0.011 0.000 0.776 311 P CB 0.271 31.969 31.700 -0.003 0.000 0.876 312 I N 3.756 124.290 120.570 -0.060 0.000 2.353 312 I HA 0.262 4.433 4.170 0.001 0.000 0.293 312 I C -2.032 174.065 176.117 -0.034 0.000 0.992 312 I CA -2.983 58.262 61.300 -0.091 0.000 1.268 312 I CB 0.607 38.469 38.000 -0.229 0.000 1.387 312 I HN 0.152 nan 8.210 nan 0.000 0.478 313 P HA 0.057 nan 4.420 nan 0.000 0.265 313 P C 0.958 178.298 177.300 0.066 0.000 1.187 313 P CA 0.196 63.322 63.100 0.043 0.000 0.766 313 P CB 0.433 32.172 31.700 0.066 0.000 0.820 314 T N 1.787 116.370 114.554 0.048 0.000 2.737 314 T HA -0.215 4.135 4.350 0.001 0.000 0.269 314 T C 1.629 176.384 174.700 0.092 0.000 1.040 314 T CA 1.982 64.115 62.100 0.056 0.000 1.142 314 T CB -0.506 68.387 68.868 0.042 0.000 0.861 314 T HN 0.514 nan 8.240 nan 0.000 0.456 315 A N 0.250 123.124 122.820 0.090 0.000 2.206 315 A HA 0.153 4.473 4.320 0.001 0.000 0.211 315 A C 0.765 178.403 177.584 0.090 0.000 1.158 315 A CA -0.243 51.846 52.037 0.085 0.000 0.761 315 A CB -0.869 18.158 19.000 0.045 0.000 0.801 315 A HN 0.588 nan 8.150 nan 0.000 0.473 316 Y N -0.020 120.285 120.300 0.008 0.000 2.805 316 Y HA 0.148 4.698 4.550 0.000 0.000 0.331 316 Y C -0.241 175.687 175.900 0.047 0.000 1.241 316 Y CA -0.459 57.655 58.100 0.023 0.000 1.546 316 Y CB -0.226 38.237 38.460 0.004 0.000 1.248 316 Y HN 0.238 nan 8.280 nan 0.000 0.559 317 F N 6.777 126.321 119.950 -0.677 0.000 2.424 317 F HA 0.543 5.071 4.527 0.001 0.000 0.356 317 F C 0.587 176.021 175.800 -0.610 0.000 1.110 317 F CA 0.987 58.707 58.000 -0.466 0.000 1.161 317 F CB 0.161 38.969 39.000 -0.321 0.000 1.115 317 F HN 0.857 nan 8.300 nan 0.000 0.507 318 G N 4.822 113.247 108.800 -0.625 0.000 2.298 318 G HA2 -0.123 3.837 3.960 0.001 0.000 0.309 318 G HA3 -0.123 3.837 3.960 0.001 0.000 0.309 318 G C -1.622 173.216 174.900 -0.103 0.000 1.279 318 G CA -1.170 43.761 45.100 -0.282 0.000 1.042 318 G HN 0.634 nan 8.290 nan 0.000 0.480 319 N N -0.685 118.041 118.700 0.044 0.000 2.518 319 N HA 0.474 5.214 4.740 0.001 0.000 0.283 319 N C -0.871 174.571 175.510 -0.113 0.000 1.119 319 N CA 0.337 53.425 53.050 0.063 0.000 0.983 319 N CB 1.709 40.347 38.487 0.252 0.000 1.139 319 N HN 0.855 nan 8.380 nan 0.000 0.465 320 C N 3.023 122.109 119.300 -0.356 0.000 3.493 320 C HA 0.346 4.806 4.460 0.001 0.000 0.228 320 C C -1.055 173.485 174.990 -0.750 0.000 1.227 320 C CA -0.345 58.026 59.018 -1.078 0.000 1.291 320 C CB -1.440 25.869 27.740 -0.718 0.000 1.820 320 C HN 0.414 nan 8.230 nan 0.000 0.547 321 V N 2.956 122.587 119.914 -0.471 0.000 2.604 321 V HA 0.933 5.053 4.120 0.001 0.000 0.305 321 V C 0.792 176.947 176.094 0.102 0.000 1.043 321 V CA 0.150 62.435 62.300 -0.025 0.000 0.888 321 V CB 1.646 33.642 31.823 0.288 0.000 0.995 321 V HN 0.736 nan 8.190 nan 0.000 0.429 322 G N 1.647 110.530 108.800 0.138 0.000 3.075 322 G HA2 0.888 4.849 3.960 0.001 0.000 0.253 322 G HA3 0.888 4.849 3.960 0.001 0.000 0.253 322 G C -0.407 174.660 174.900 0.278 0.000 1.353 322 G CA -0.430 44.800 45.100 0.216 0.000 1.051 322 G HN 1.181 nan 8.290 nan 0.000 0.553 323 G N -2.431 106.535 108.800 0.276 0.000 2.692 323 G HA2 0.526 4.486 3.960 0.001 0.000 0.291 323 G HA3 0.526 4.486 3.960 0.001 0.000 0.291 323 G C -1.819 173.125 174.900 0.073 0.000 1.423 323 G CA -0.207 45.063 45.100 0.283 0.000 0.843 323 G HN 1.248 nan 8.290 nan 0.000 0.486 324 C N 0.265 119.442 119.300 -0.204 0.000 2.782 324 C HA 0.920 5.380 4.460 0.001 0.000 0.328 324 C C -0.145 174.575 174.990 -0.451 0.000 1.145 324 C CA 0.424 59.218 59.018 -0.373 0.000 1.358 324 C CB 0.358 27.734 27.740 -0.606 0.000 1.841 324 C HN 1.540 nan 8.230 nan 0.000 0.477 325 A N 3.438 126.163 122.820 -0.159 0.000 2.498 325 A HA 1.009 5.330 4.320 0.001 0.000 0.298 325 A C -0.771 176.824 177.584 0.018 0.000 1.075 325 A CA 0.085 52.099 52.037 -0.038 0.000 0.714 325 A CB 1.576 20.655 19.000 0.132 0.000 1.299 325 A HN 2.145 nan 8.150 nan 0.000 0.407 326 A N 0.845 123.719 122.820 0.090 0.000 2.435 326 A HA 0.843 5.163 4.320 0.001 0.000 0.304 326 A C -0.996 176.738 177.584 0.249 0.000 1.064 326 A CA -0.427 51.715 52.037 0.175 0.000 0.727 326 A CB 0.895 20.045 19.000 0.250 0.000 1.284 326 A HN 0.786 nan 8.150 nan 0.000 0.415 327 I N 0.708 121.424 120.570 0.244 0.000 2.545 327 I HA 0.720 4.890 4.170 0.001 0.000 0.292 327 I C 0.134 176.401 176.117 0.249 0.000 1.040 327 I CA -0.448 61.011 61.300 0.265 0.000 1.068 327 I CB 2.231 40.330 38.000 0.164 0.000 1.251 327 I HN 0.844 nan 8.210 nan 0.000 0.424 328 A N 4.952 127.930 122.820 0.265 0.000 2.589 328 A HA 0.527 4.848 4.320 0.001 0.000 0.296 328 A C -1.084 176.542 177.584 0.069 0.000 1.062 328 A CA -0.858 51.251 52.037 0.119 0.000 0.686 328 A CB 1.374 20.395 19.000 0.035 0.000 1.282 328 A HN 0.643 nan 8.150 nan 0.000 0.404 329 K N 1.031 121.444 120.400 0.021 0.000 2.489 329 K HA 0.135 4.455 4.320 0.001 0.000 0.278 329 K C 0.916 177.485 176.600 -0.051 0.000 1.000 329 K CA 0.595 56.883 56.287 0.001 0.000 1.012 329 K CB 0.439 32.934 32.500 -0.008 0.000 0.903 329 K HN 0.732 nan 8.250 nan 0.000 0.485 330 T N 1.994 116.529 114.554 -0.033 0.000 2.699 330 T HA -0.189 4.161 4.350 0.001 0.000 0.268 330 T C 1.623 176.266 174.700 -0.095 0.000 1.036 330 T CA 1.836 63.895 62.100 -0.069 0.000 1.147 330 T CB -0.263 68.600 68.868 -0.008 0.000 0.862 330 T HN 0.717 nan 8.240 nan 0.000 0.446 331 N N 2.062 120.725 118.700 -0.062 0.000 2.289 331 N HA -0.089 4.651 4.740 0.001 0.000 0.184 331 N C 1.663 177.122 175.510 -0.085 0.000 1.016 331 N CA 0.946 53.958 53.050 -0.062 0.000 0.872 331 N CB -0.717 37.746 38.487 -0.039 0.000 0.973 331 N HN 0.391 nan 8.380 nan 0.000 0.433 332 L N -0.154 121.009 121.223 -0.101 0.000 2.552 332 L HA 0.145 4.485 4.340 0.001 0.000 0.227 332 L C 1.623 178.385 176.870 -0.180 0.000 1.146 332 L CA 0.334 55.103 54.840 -0.117 0.000 0.858 332 L CB -0.110 41.889 42.059 -0.100 0.000 0.969 332 L HN 0.101 nan 8.230 nan 0.000 0.451 333 L N -0.851 120.229 121.223 -0.239 0.000 2.664 333 L HA 0.244 4.585 4.340 0.001 0.000 0.233 333 L C 0.718 177.431 176.870 -0.262 0.000 1.113 333 L CA -0.123 54.503 54.840 -0.356 0.000 0.896 333 L CB 0.541 42.230 42.059 -0.616 0.000 1.163 333 L HN 0.074 nan 8.230 nan 0.000 0.497 334 I N 0.582 121.046 120.570 -0.177 0.000 2.474 334 I HA 0.419 4.590 4.170 0.001 0.000 0.287 334 I C 1.057 177.112 176.117 -0.103 0.000 1.048 334 I CA 0.198 61.418 61.300 -0.135 0.000 1.383 334 I CB 0.778 38.719 38.000 -0.099 0.000 1.412 334 I HN 0.219 nan 8.210 nan 0.000 0.531 335 G N 5.414 114.155 108.800 -0.098 0.000 2.660 335 G HA2 -0.214 3.746 3.960 0.001 0.000 0.215 335 G HA3 -0.214 3.746 3.960 0.001 0.000 0.215 335 G C 0.366 175.257 174.900 -0.016 0.000 1.345 335 G CA -0.300 44.763 45.100 -0.062 0.000 0.877 335 G HN 0.635 nan 8.290 nan 0.000 0.549 336 K N -0.037 120.368 120.400 0.009 0.000 2.097 336 K HA -0.074 4.247 4.320 0.001 0.000 0.206 336 K C 2.287 178.945 176.600 0.096 0.000 1.049 336 K CA 1.728 58.058 56.287 0.072 0.000 0.933 336 K CB -0.132 32.394 32.500 0.044 0.000 0.717 336 K HN 0.480 nan 8.250 nan 0.000 0.442 337 E N -0.256 119.958 120.200 0.022 0.000 2.152 337 E HA -0.077 4.273 4.350 0.001 0.000 0.192 337 E C 2.060 178.629 176.600 -0.051 0.000 0.983 337 E CA 0.802 57.194 56.400 -0.013 0.000 0.818 337 E CB -0.198 29.484 29.700 -0.029 0.000 0.758 337 E HN 0.418 nan 8.360 nan 0.000 0.467 338 G N 0.850 109.616 108.800 -0.057 0.000 2.418 338 G HA2 -0.273 3.687 3.960 0.001 0.000 0.217 338 G HA3 -0.273 3.687 3.960 0.001 0.000 0.217 338 G C 1.472 176.296 174.900 -0.127 0.000 1.158 338 G CA 0.612 45.638 45.100 -0.122 0.000 0.771 338 G HN 0.309 nan 8.290 nan 0.000 0.545 339 F N 1.658 121.514 119.950 -0.156 0.000 2.126 339 F HA -0.100 4.427 4.527 0.000 0.000 0.299 339 F C 2.292 178.045 175.800 -0.078 0.000 1.096 339 F CA 0.912 58.842 58.000 -0.117 0.000 1.255 339 F CB -0.137 38.842 39.000 -0.036 0.000 0.997 339 F HN 0.029 nan 8.300 nan 0.000 0.479 340 I N 0.550 120.861 120.570 -0.432 0.000 2.179 340 I HA -0.260 3.911 4.170 0.001 0.000 0.242 340 I C 2.365 178.283 176.117 -0.331 0.000 1.088 340 I CA 1.817 62.840 61.300 -0.461 0.000 1.357 340 I CB -1.929 35.958 38.000 -0.188 0.000 1.051 340 I HN 0.194 nan 8.210 nan 0.000 0.409 341 T N 1.411 115.827 114.554 -0.230 0.000 2.746 341 T HA -0.116 4.235 4.350 0.001 0.000 0.267 341 T C 2.058 176.647 174.700 -0.185 0.000 1.039 341 T CA 1.536 63.530 62.100 -0.177 0.000 1.142 341 T CB -0.329 68.447 68.868 -0.154 0.000 0.866 341 T HN 0.448 nan 8.240 nan 0.000 0.444 342 A N 1.422 124.086 122.820 -0.260 0.000 1.933 342 A HA 0.135 4.456 4.320 0.001 0.000 0.218 342 A C 2.631 180.170 177.584 -0.074 0.000 1.175 342 A CA 1.839 53.754 52.037 -0.203 0.000 0.628 342 A CB -1.046 17.747 19.000 -0.346 0.000 0.814 342 A HN 0.515 nan 8.150 nan 0.000 0.444 343 A N -0.437 122.243 122.820 -0.233 0.000 1.898 343 A HA -0.127 4.193 4.320 0.001 0.000 0.216 343 A C 2.131 179.675 177.584 -0.067 0.000 1.181 343 A CA 1.851 53.781 52.037 -0.178 0.000 0.620 343 A CB -0.429 18.336 19.000 -0.393 0.000 0.819 343 A HN 0.532 nan 8.150 nan 0.000 0.442 344 K N -0.285 120.058 120.400 -0.095 0.000 2.009 344 K HA -0.111 4.209 4.320 0.001 0.000 0.210 344 K C 1.915 178.527 176.600 0.020 0.000 1.049 344 K CA 1.622 57.886 56.287 -0.037 0.000 0.929 344 K CB -0.330 32.135 32.500 -0.058 0.000 0.714 344 K HN 0.486 nan 8.250 nan 0.000 0.440 345 L N 0.655 121.899 121.223 0.035 0.000 2.056 345 L HA -0.176 4.164 4.340 0.001 0.000 0.207 345 L C 2.438 179.388 176.870 0.133 0.000 1.078 345 L CA 1.029 55.923 54.840 0.090 0.000 0.749 345 L CB -0.353 41.783 42.059 0.128 0.000 0.901 345 L HN 0.218 nan 8.230 nan 0.000 0.433 346 I N -0.143 120.528 120.570 0.167 0.000 2.179 346 I HA -0.216 3.954 4.170 0.001 0.000 0.242 346 I C 2.663 178.887 176.117 0.178 0.000 1.088 346 I CA 1.528 62.956 61.300 0.213 0.000 1.357 346 I CB -0.900 37.247 38.000 0.245 0.000 1.051 346 I HN 0.271 nan 8.210 nan 0.000 0.409 347 G N 0.301 109.193 108.800 0.153 0.000 2.446 347 G HA2 -0.244 3.716 3.960 0.001 0.000 0.217 347 G HA3 -0.244 3.716 3.960 0.001 0.000 0.217 347 G C 1.526 176.513 174.900 0.145 0.000 1.168 347 G CA 0.780 45.986 45.100 0.177 0.000 0.771 347 G HN 0.424 nan 8.290 nan 0.000 0.551 348 E N 0.471 120.733 120.200 0.104 0.000 2.047 348 E HA -0.111 4.239 4.350 0.001 0.000 0.191 348 E C 2.509 179.164 176.600 0.092 0.000 0.987 348 E CA 1.086 57.540 56.400 0.091 0.000 0.799 348 E CB -0.151 29.582 29.700 0.056 0.000 0.752 348 E HN 0.424 nan 8.360 nan 0.000 0.449 349 N N 0.574 119.316 118.700 0.070 0.000 2.120 349 N HA -0.153 4.587 4.740 0.001 0.000 0.188 349 N C 1.693 177.193 175.510 -0.017 0.000 1.024 349 N CA 0.600 53.667 53.050 0.029 0.000 0.852 349 N CB -0.090 38.412 38.487 0.026 0.000 1.003 349 N HN 0.020 nan 8.380 nan 0.000 0.424 350 L N 0.298 121.517 121.223 -0.007 0.000 2.017 350 L HA -0.152 4.188 4.340 0.001 0.000 0.208 350 L C 2.072 178.851 176.870 -0.153 0.000 1.073 350 L CA 1.838 56.619 54.840 -0.099 0.000 0.745 350 L CB -0.979 40.999 42.059 -0.136 0.000 0.894 350 L HN 0.285 nan 8.230 nan 0.000 0.432 351 H N -0.382 118.606 119.070 -0.136 0.000 2.319 351 H HA -0.260 4.297 4.556 0.000 0.000 0.299 351 H C 2.329 177.629 175.328 -0.047 0.000 1.092 351 H CA 2.444 58.475 56.048 -0.028 0.000 1.302 351 H CB 0.017 29.827 29.762 0.080 0.000 1.373 351 H HN 0.357 nan 8.280 nan 0.000 0.497 352 K N -0.531 119.887 120.400 0.031 0.000 2.032 352 K HA -0.134 4.186 4.320 0.001 0.000 0.209 352 K C 2.174 178.669 176.600 -0.176 0.000 1.048 352 K CA 2.173 58.436 56.287 -0.040 0.000 0.927 352 K CB -0.474 32.031 32.500 0.008 0.000 0.712 352 K HN 0.304 nan 8.250 nan 0.000 0.441 353 T N 1.404 115.817 114.554 -0.234 0.000 2.708 353 T HA -0.096 4.254 4.350 0.001 0.000 0.266 353 T C 1.690 175.972 174.700 -0.698 0.000 1.037 353 T CA 1.633 63.473 62.100 -0.434 0.000 1.146 353 T CB -0.221 68.412 68.868 -0.392 0.000 0.865 353 T HN 0.152 nan 8.240 nan 0.000 0.435 354 L N 0.804 121.739 121.223 -0.480 0.000 2.083 354 L HA -0.115 4.225 4.340 0.001 0.000 0.209 354 L C 2.866 179.603 176.870 -0.222 0.000 1.083 354 L CA 1.189 55.832 54.840 -0.328 0.000 0.752 354 L CB -1.185 40.786 42.059 -0.145 0.000 0.899 354 L HN 0.315 nan 8.230 nan 0.000 0.433 355 T N -1.151 113.239 114.554 -0.273 0.000 2.777 355 T HA -0.155 4.196 4.350 0.001 0.000 0.266 355 T C 1.422 176.065 174.700 -0.094 0.000 1.040 355 T CA 1.398 63.391 62.100 -0.178 0.000 1.141 355 T CB -0.254 68.497 68.868 -0.195 0.000 0.868 355 T HN 0.286 nan 8.240 nan 0.000 0.444 356 D N 0.352 120.672 120.400 -0.134 0.000 2.144 356 D HA -0.068 4.572 4.640 0.001 0.000 0.199 356 D C 1.826 178.160 176.300 0.056 0.000 0.984 356 D CA 0.943 54.907 54.000 -0.061 0.000 0.834 356 D CB -0.342 40.403 40.800 -0.091 0.000 0.955 356 D HN 0.382 nan 8.370 nan 0.000 0.465 357 Y N 1.018 121.310 120.300 -0.013 0.000 2.145 357 Y HA -0.062 4.488 4.550 0.000 0.000 0.286 357 Y C 2.366 178.267 175.900 0.002 0.000 1.145 357 Y CA 0.444 58.544 58.100 0.001 0.000 1.148 357 Y CB -0.754 37.711 38.460 0.010 0.000 0.981 357 Y HN -0.058 nan 8.280 nan 0.000 0.507 358 K N -0.018 120.475 120.400 0.155 0.000 2.103 358 K HA -0.152 4.168 4.320 0.001 0.000 0.207 358 K C 0.252 176.892 176.600 0.066 0.000 1.048 358 K CA 1.663 58.002 56.287 0.088 0.000 0.930 358 K CB -0.079 32.446 32.500 0.041 0.000 0.716 358 K HN 0.228 nan 8.250 nan 0.000 0.444 359 D N -1.063 119.371 120.400 0.056 0.000 2.561 359 D HA 0.126 4.767 4.640 0.001 0.000 0.232 359 D C 0.808 177.136 176.300 0.048 0.000 1.198 359 D CA 0.637 54.662 54.000 0.043 0.000 0.826 359 D CB 0.852 41.668 40.800 0.027 0.000 0.992 359 D HN 0.457 nan 8.370 nan 0.000 0.490 360 G N 0.089 108.927 108.800 0.063 0.000 2.383 360 G HA2 -0.333 3.627 3.960 0.001 0.000 0.229 360 G HA3 -0.333 3.627 3.960 0.001 0.000 0.229 360 G C 0.596 175.518 174.900 0.037 0.000 1.089 360 G CA 0.015 45.145 45.100 0.050 0.000 0.640 360 G HN 0.333 nan 8.290 nan 0.000 0.510 361 V N 1.918 121.865 119.914 0.054 0.000 2.625 361 V HA 0.153 4.273 4.120 0.001 0.000 0.305 361 V C 1.814 177.937 176.094 0.049 0.000 1.055 361 V CA 1.592 63.918 62.300 0.043 0.000 1.209 361 V CB 1.180 33.036 31.823 0.055 0.000 0.877 361 V HN 0.410 nan 8.190 nan 0.000 0.489 362 L N 4.008 125.197 121.223 -0.057 0.000 2.537 362 L HA 0.188 4.528 4.340 0.001 0.000 0.224 362 L C 1.275 178.078 176.870 -0.112 0.000 1.065 362 L CA 0.232 54.974 54.840 -0.163 0.000 0.860 362 L CB -0.024 41.777 42.059 -0.431 0.000 1.086 362 L HN 0.684 nan 8.230 nan 0.000 0.482 363 K N 0.374 120.740 120.400 -0.057 0.000 2.118 363 K HA 0.216 4.536 4.320 0.001 0.000 0.267 363 K C -0.414 176.235 176.600 0.081 0.000 0.991 363 K CA -0.336 55.964 56.287 0.022 0.000 0.916 363 K CB 1.559 34.061 32.500 0.003 0.000 1.041 363 K HN -0.052 nan 8.250 nan 0.000 0.455 371 D N 0.848 121.243 120.400 -0.009 0.000 2.309 371 D HA 0.002 4.642 4.640 0.001 0.000 0.212 371 D C 1.523 177.827 176.300 0.007 0.000 0.968 371 D CA 0.781 54.781 54.000 -0.000 0.000 0.882 371 D CB 0.347 41.149 40.800 0.003 0.000 0.918 371 D HN 0.483 nan 8.370 nan 0.000 0.503 372 L N -0.038 121.189 121.223 0.006 0.000 2.179 372 L HA -0.096 4.245 4.340 0.001 0.000 0.208 372 L C 2.499 179.377 176.870 0.012 0.000 1.096 372 L CA 0.320 55.168 54.840 0.014 0.000 0.779 372 L CB -0.224 41.842 42.059 0.013 0.000 0.922 372 L HN -0.095 nan 8.230 nan 0.000 0.443 373 V N -0.877 119.040 119.914 0.005 0.000 2.332 373 V HA -0.306 3.815 4.120 0.001 0.000 0.248 373 V C 2.680 178.778 176.094 0.007 0.000 1.055 373 V CA 2.134 64.437 62.300 0.004 0.000 1.038 373 V CB -0.454 31.368 31.823 -0.002 0.000 0.651 373 V HN 0.463 nan 8.190 nan 0.000 0.450 374 S N -0.392 115.312 115.700 0.006 0.000 2.335 374 S HA -0.165 4.305 4.470 0.001 0.000 0.217 374 S C 1.929 176.536 174.600 0.012 0.000 1.032 374 S CA 1.557 59.761 58.200 0.007 0.000 0.985 374 S CB -0.206 62.997 63.200 0.005 0.000 0.896 374 S HN 0.719 nan 8.310 nan 0.000 0.445 375 E N 0.012 120.221 120.200 0.015 0.000 2.299 375 E HA 0.260 4.611 4.350 0.001 0.000 0.193 375 E C 0.710 177.326 176.600 0.026 0.000 0.998 375 E CA 0.393 56.806 56.400 0.021 0.000 0.851 375 E CB 0.185 29.899 29.700 0.025 0.000 0.795 375 E HN 0.580 nan 8.360 nan 0.000 0.492 376 G N 1.296 110.112 108.800 0.026 0.000 2.542 376 G HA2 -0.040 3.921 3.960 0.001 0.000 0.391 376 G HA3 -0.040 3.921 3.960 0.001 0.000 0.391 376 G C -0.625 174.297 174.900 0.035 0.000 1.551 376 G CA -0.963 44.155 45.100 0.030 0.000 0.946 376 G HN -0.131 nan 8.290 nan 0.000 0.662 377 M N 2.514 122.133 119.600 0.031 0.000 2.194 377 M HA 0.211 4.691 4.480 0.001 0.000 0.347 377 M C -2.002 174.327 176.300 0.047 0.000 1.439 377 M CA -1.304 54.016 55.300 0.033 0.000 1.131 377 M CB 0.310 32.924 32.600 0.024 0.000 1.733 377 M HN 0.265 nan 8.290 nan 0.000 0.467 378 P HA 0.126 nan 4.420 nan 0.000 0.271 378 P C 0.731 178.075 177.300 0.074 0.000 1.216 378 P CA -0.011 63.139 63.100 0.083 0.000 0.776 378 P CB 0.362 32.123 31.700 0.102 0.000 0.881 379 T N -2.181 112.423 114.554 0.085 0.000 3.081 379 T HA 0.096 4.447 4.350 0.001 0.000 0.255 379 T C 0.406 175.160 174.700 0.091 0.000 1.113 379 T CA 0.462 62.607 62.100 0.075 0.000 1.082 379 T CB -0.332 68.579 68.868 0.071 0.000 0.939 379 T HN 0.382 nan 8.240 nan 0.000 0.506 380 T N 2.086 116.714 114.554 0.123 0.000 2.933 380 T HA 0.666 5.016 4.350 0.001 0.000 0.305 380 T C -0.977 173.805 174.700 0.137 0.000 1.092 380 T CA -0.770 61.412 62.100 0.136 0.000 1.008 380 T CB 2.024 71.006 68.868 0.190 0.000 1.102 380 T HN 0.154 nan 8.240 nan 0.000 0.469 381 M N 2.418 122.075 119.600 0.097 0.000 2.263 381 M HA 0.469 4.949 4.480 0.001 0.000 0.295 381 M C -0.996 175.328 176.300 0.041 0.000 1.028 381 M CA -0.684 54.658 55.300 0.069 0.000 0.921 381 M CB 2.503 35.135 32.600 0.053 0.000 1.601 381 M HN 0.503 nan 8.290 nan 0.000 0.440 382 T N 2.414 116.948 114.554 -0.033 0.000 2.841 382 T HA 0.463 4.813 4.350 0.001 0.000 0.285 382 T C -1.584 172.986 174.700 -0.216 0.000 0.991 382 T CA -0.566 61.458 62.100 -0.128 0.000 0.966 382 T CB 1.806 70.563 68.868 -0.186 0.000 0.962 382 T HN 0.623 nan 8.240 nan 0.000 0.438 383 W N 3.852 124.972 121.300 -0.300 0.000 2.702 383 W HA 0.576 5.236 4.660 0.001 0.000 0.331 383 W C -1.221 175.193 176.519 -0.173 0.000 1.049 383 W CA -0.835 56.364 57.345 -0.244 0.000 1.230 383 W CB 1.424 30.846 29.460 -0.064 0.000 1.408 383 W HN 0.326 nan 8.180 nan 0.000 0.492 384 V N 4.656 124.299 119.914 -0.452 0.000 2.488 384 V HA 0.093 4.214 4.120 0.001 0.000 0.277 384 V C 0.466 176.543 176.094 -0.027 0.000 1.046 384 V CA 0.064 62.255 62.300 -0.181 0.000 0.986 384 V CB 1.104 32.888 31.823 -0.065 0.000 0.989 384 V HN 0.483 nan 8.190 nan 0.000 0.475 385 S N 3.688 119.422 115.700 0.057 0.000 2.525 385 S HA 0.870 5.340 4.470 0.001 0.000 0.290 385 S C -0.039 174.595 174.600 0.056 0.000 1.152 385 S CA 0.428 58.673 58.200 0.076 0.000 1.072 385 S CB 1.148 64.382 63.200 0.056 0.000 1.027 385 S HN 1.888 nan 8.310 nan 0.000 0.500 386 G N 1.707 110.533 108.800 0.043 0.000 2.459 386 G HA2 0.230 4.190 3.960 0.001 0.000 0.685 386 G HA3 0.230 4.190 3.960 0.001 0.000 0.685 386 G C -0.550 174.400 174.900 0.083 0.000 1.303 386 G CA -0.256 44.868 45.100 0.041 0.000 0.907 386 G HN 1.614 nan 8.290 nan 0.000 0.632 387 T N -1.146 113.473 114.554 0.109 0.000 3.135 387 T HA 0.622 4.972 4.350 0.001 0.000 0.357 387 T C -1.737 173.029 174.700 0.110 0.000 1.112 387 T CA -0.979 61.178 62.100 0.095 0.000 1.290 387 T CB 2.195 71.146 68.868 0.138 0.000 1.018 387 T HN 0.308 nan 8.240 nan 0.000 0.527 388 P HA -0.035 nan 4.420 nan 0.000 0.219 388 P C 0.934 178.268 177.300 0.058 0.000 1.146 388 P CA 0.978 64.148 63.100 0.118 0.000 0.808 388 P CB 0.127 31.920 31.700 0.155 0.000 0.779 389 K N -1.271 119.122 120.400 -0.011 0.000 2.387 389 K HA 0.189 4.510 4.320 0.001 0.000 0.198 389 K C 0.195 176.687 176.600 -0.180 0.000 1.022 389 K CA -0.043 56.205 56.287 -0.066 0.000 1.128 389 K CB 0.128 32.586 32.500 -0.070 0.000 0.853 389 K HN 0.177 nan 8.250 nan 0.000 0.523 390 L N 1.831 122.919 121.223 -0.225 0.000 2.280 390 L HA 0.344 4.684 4.340 0.001 0.000 0.287 390 L C -0.300 176.378 176.870 -0.321 0.000 1.023 390 L CA -0.667 53.808 54.840 -0.608 0.000 0.819 390 L CB 1.341 42.917 42.059 -0.804 0.000 1.212 390 L HN -0.067 nan 8.230 nan 0.000 0.420 391 R N 3.415 123.799 120.500 -0.195 0.000 2.891 391 R HA 0.164 4.504 4.340 0.001 0.000 0.248 391 R C 0.359 176.820 176.300 0.269 0.000 1.439 391 R CA -0.175 56.006 56.100 0.135 0.000 1.288 391 R CB 0.022 30.416 30.300 0.157 0.000 1.212 391 R HN 0.515 nan 8.270 nan 0.000 0.605 392 F N -0.141 120.001 119.950 0.321 0.000 2.333 392 F HA -0.166 4.362 4.527 0.001 0.000 0.300 392 F C 1.321 177.258 175.800 0.228 0.000 1.083 392 F CA 0.972 59.165 58.000 0.322 0.000 1.395 392 F CB -0.134 38.992 39.000 0.208 0.000 1.056 392 F HN 0.516 nan 8.300 nan 0.000 0.529 393 Y N -0.076 120.418 120.300 0.323 0.000 2.680 393 Y HA -0.148 4.402 4.550 0.000 0.000 0.303 393 Y C 1.128 177.130 175.900 0.170 0.000 1.166 393 Y CA 0.374 58.599 58.100 0.209 0.000 1.344 393 Y CB -0.284 38.257 38.460 0.134 0.000 1.002 393 Y HN -0.015 nan 8.280 nan 0.000 0.537 394 D N -0.744 119.828 120.400 0.286 0.000 2.395 394 D HA 0.061 4.701 4.640 0.001 0.000 0.213 394 D C 0.144 176.484 176.300 0.068 0.000 1.110 394 D CA 0.237 54.335 54.000 0.163 0.000 0.835 394 D CB 0.130 40.997 40.800 0.112 0.000 0.965 394 D HN 0.094 nan 8.370 nan 0.000 0.505 395 M N 1.393 121.052 119.600 0.100 0.000 2.350 395 M HA 0.098 4.578 4.480 0.001 0.000 0.338 395 M C -0.037 176.204 176.300 -0.097 0.000 1.559 395 M CA 0.226 55.463 55.300 -0.105 0.000 1.217 395 M CB -0.117 32.437 32.600 -0.076 0.000 1.808 395 M HN -0.200 nan 8.290 nan 0.000 0.458 396 D N 3.003 123.211 120.400 -0.320 0.000 2.440 396 D HA 0.256 4.896 4.640 0.001 0.000 0.239 396 D C -0.137 175.785 176.300 -0.630 0.000 1.084 396 D CA -0.418 53.420 54.000 -0.270 0.000 0.843 396 D CB 0.623 41.341 40.800 -0.137 0.000 1.097 396 D HN 0.368 nan 8.370 nan 0.000 0.531 397 F N 1.613 121.082 119.950 -0.802 0.000 2.797 397 F HA 0.259 4.786 4.527 0.001 0.000 0.302 397 F C 2.096 177.290 175.800 -1.010 0.000 1.130 397 F CA 0.556 57.920 58.000 -1.060 0.000 1.387 397 F CB 0.738 38.789 39.000 -1.582 0.000 1.107 397 F HN 0.642 nan 8.300 nan 0.000 0.577 398 G N -1.791 106.601 108.800 -0.681 0.000 2.485 398 G HA2 -0.187 3.773 3.960 0.001 0.000 0.181 398 G HA3 -0.187 3.773 3.960 0.001 0.000 0.181 398 G C 0.570 175.328 174.900 -0.237 0.000 0.999 398 G CA -0.185 44.651 45.100 -0.439 0.000 0.721 398 G HN 0.249 nan 8.290 nan 0.000 0.486 399 W N 1.534 122.813 121.300 -0.035 0.000 3.127 399 W HA 0.580 5.240 4.660 0.000 0.000 0.344 399 W C 1.141 177.710 176.519 0.085 0.000 1.151 399 W CA -0.018 57.330 57.345 0.005 0.000 1.765 399 W CB -0.314 29.124 29.460 -0.036 0.000 1.085 399 W HN 1.226 nan 8.180 nan 0.000 0.596 400 G N 1.403 110.319 108.800 0.194 0.000 2.541 400 G HA2 -0.155 3.805 3.960 0.001 0.000 0.686 400 G HA3 -0.155 3.805 3.960 0.001 0.000 0.686 400 G C -0.708 174.409 174.900 0.361 0.000 1.286 400 G CA -1.199 44.042 45.100 0.235 0.000 0.894 400 G HN -0.046 nan 8.290 nan 0.000 0.575 401 K N 1.072 121.653 120.400 0.300 0.000 2.258 401 K HA 0.427 4.747 4.320 0.001 0.000 0.264 401 K C -2.101 174.706 176.600 0.345 0.000 1.007 401 K CA -1.048 55.434 56.287 0.326 0.000 0.941 401 K CB 0.473 33.105 32.500 0.221 0.000 0.966 401 K HN 0.288 nan 8.250 nan 0.000 0.480 402 P HA -0.052 nan 4.420 nan 0.000 0.265 402 P C -0.122 177.258 177.300 0.133 0.000 1.193 402 P CA 0.094 63.088 63.100 -0.176 0.000 0.765 402 P CB 0.806 32.424 31.700 -0.136 0.000 0.823 403 K N 2.992 123.447 120.400 0.091 0.000 2.057 403 K HA -0.064 4.256 4.320 0.001 0.000 0.206 403 K C 0.372 177.110 176.600 0.230 0.000 1.050 403 K CA 1.709 58.084 56.287 0.147 0.000 0.935 403 K CB -0.026 32.532 32.500 0.097 0.000 0.715 403 K HN 0.206 nan 8.250 nan 0.000 0.439 404 K N -0.375 120.168 120.400 0.238 0.000 2.523 404 K HA 0.426 4.746 4.320 0.001 0.000 0.257 404 K C -1.789 174.876 176.600 0.108 0.000 0.932 404 K CA -0.499 55.947 56.287 0.265 0.000 0.812 404 K CB 1.236 33.825 32.500 0.148 0.000 1.326 404 K HN 0.056 nan 8.250 nan 0.000 0.433 405 L N 2.984 124.126 121.223 -0.135 0.000 2.329 405 L HA 0.628 4.968 4.340 0.001 0.000 0.279 405 L C -0.441 176.319 176.870 -0.182 0.000 1.014 405 L CA -0.918 53.685 54.840 -0.395 0.000 0.814 405 L CB 1.879 43.456 42.059 -0.804 0.000 1.257 405 L HN 0.511 nan 8.230 nan 0.000 0.424 406 E N 1.587 121.677 120.200 -0.184 0.000 2.263 406 E HA 0.298 4.649 4.350 0.001 0.000 0.268 406 E C -1.122 175.361 176.600 -0.195 0.000 0.884 406 E CA -0.524 55.790 56.400 -0.143 0.000 0.766 406 E CB 2.516 32.181 29.700 -0.059 0.000 1.196 406 E HN 0.412 nan 8.360 nan 0.000 0.416 407 T N 2.200 116.644 114.554 -0.182 0.000 2.875 407 T HA 0.134 4.485 4.350 0.001 0.000 0.307 407 T C 1.519 176.161 174.700 -0.098 0.000 1.013 407 T CA -0.249 61.761 62.100 -0.150 0.000 0.970 407 T CB 0.475 69.259 68.868 -0.141 0.000 0.986 407 T HN 0.151 nan 8.240 nan 0.000 0.536 408 V N 2.783 122.662 119.914 -0.058 0.000 2.515 408 V HA -0.138 3.982 4.120 0.001 0.000 0.250 408 V C 2.504 178.619 176.094 0.035 0.000 1.058 408 V CA 1.841 64.151 62.300 0.016 0.000 1.064 408 V CB -0.642 31.254 31.823 0.121 0.000 0.675 408 V HN 0.918 nan 8.190 nan 0.000 0.461 409 S N 1.316 117.007 115.700 -0.015 0.000 2.547 409 S HA -0.076 4.395 4.470 0.001 0.000 0.235 409 S C 1.864 176.480 174.600 0.027 0.000 0.980 409 S CA 1.226 59.408 58.200 -0.029 0.000 0.941 409 S CB -0.868 62.280 63.200 -0.087 0.000 0.763 409 S HN 0.797 nan 8.310 nan 0.000 0.532 410 I N -0.251 120.335 120.570 0.026 0.000 2.700 410 I HA -0.093 4.078 4.170 0.001 0.000 0.261 410 I C 0.964 177.124 176.117 0.071 0.000 1.219 410 I CA 1.281 62.610 61.300 0.048 0.000 1.463 410 I CB -0.499 37.513 38.000 0.019 0.000 1.092 410 I HN -0.085 nan 8.210 nan 0.000 0.452 411 D N 0.536 120.991 120.400 0.091 0.000 2.263 411 D HA -0.183 4.457 4.640 0.001 0.000 0.208 411 D C 2.002 178.375 176.300 0.122 0.000 0.971 411 D CA 1.110 55.184 54.000 0.122 0.000 0.867 411 D CB -0.508 40.424 40.800 0.220 0.000 0.929 411 D HN 0.572 nan 8.370 nan 0.000 0.492 412 H N -0.047 119.021 119.070 -0.004 0.000 2.462 412 H HA -0.032 4.524 4.556 0.001 0.000 0.292 412 H C 0.188 175.512 175.328 -0.006 0.000 1.049 412 H CA 0.994 57.029 56.048 -0.021 0.000 1.334 412 H CB 0.478 30.220 29.762 -0.032 0.000 1.404 412 H HN 0.262 nan 8.280 nan 0.000 0.544 413 N N -2.092 116.656 118.700 0.080 0.000 3.378 413 N HA 0.113 4.854 4.740 0.001 0.000 0.294 413 N C -0.341 175.199 175.510 0.050 0.000 1.544 413 N CA -0.381 52.692 53.050 0.039 0.000 0.872 413 N CB 0.104 38.628 38.487 0.061 0.000 1.670 413 N HN -0.019 nan 8.380 nan 0.000 0.551 414 G N -1.106 107.722 108.800 0.046 0.000 2.508 414 G HA2 0.571 4.532 3.960 0.001 0.000 0.301 414 G HA3 0.571 4.532 3.960 0.001 0.000 0.301 414 G C -0.604 174.340 174.900 0.074 0.000 0.965 414 G CA 0.321 45.451 45.100 0.050 0.000 1.339 414 G HN 0.803 nan 8.290 nan 0.000 0.455 415 A N 2.622 125.479 122.820 0.061 0.000 2.589 415 A HA 0.763 5.083 4.320 0.001 0.000 0.296 415 A C -0.534 177.071 177.584 0.034 0.000 1.062 415 A CA -0.763 51.317 52.037 0.072 0.000 0.686 415 A CB 1.189 20.260 19.000 0.118 0.000 1.282 415 A HN 1.208 nan 8.150 nan 0.000 0.404 416 I N -0.820 119.763 120.570 0.021 0.000 3.002 416 I HA 0.894 5.064 4.170 0.001 0.000 0.310 416 I C -0.062 176.077 176.117 0.037 0.000 1.087 416 I CA -0.796 60.523 61.300 0.032 0.000 1.017 416 I CB 2.474 40.516 38.000 0.069 0.000 1.226 416 I HN 0.640 nan 8.210 nan 0.000 0.443 417 S N 3.718 119.441 115.700 0.037 0.000 2.501 417 S HA 0.800 5.270 4.470 0.001 0.000 0.301 417 S C -0.732 173.911 174.600 0.072 0.000 1.096 417 S CA -0.658 57.563 58.200 0.036 0.000 1.063 417 S CB 1.553 64.746 63.200 -0.010 0.000 1.042 417 S HN 0.612 nan 8.310 nan 0.000 0.494 418 I N 2.689 123.315 120.570 0.095 0.000 2.468 418 I HA 0.463 4.633 4.170 0.001 0.000 0.285 418 I C -0.759 175.444 176.117 0.144 0.000 1.039 418 I CA -0.539 60.842 61.300 0.133 0.000 1.074 418 I CB 1.644 39.742 38.000 0.163 0.000 1.228 418 I HN 0.670 nan 8.210 nan 0.000 0.436 419 N N 2.907 121.694 118.700 0.144 0.000 2.571 419 N HA 0.438 5.178 4.740 0.001 0.000 0.273 419 N C -0.708 174.914 175.510 0.187 0.000 1.340 419 N CA -0.528 52.624 53.050 0.170 0.000 0.789 419 N CB 2.353 40.937 38.487 0.161 0.000 1.514 419 N HN 0.569 nan 8.380 nan 0.000 0.499 420 S N -0.871 114.953 115.700 0.205 0.000 2.617 420 S HA 0.227 4.697 4.470 0.001 0.000 0.259 420 S C 1.088 175.784 174.600 0.160 0.000 1.301 420 S CA -0.460 57.837 58.200 0.162 0.000 0.984 420 S CB 0.553 63.834 63.200 0.136 0.000 0.954 420 S HN 0.669 nan 8.310 nan 0.000 0.572 421 C N -0.182 119.105 119.300 -0.021 0.000 2.568 421 C HA 0.429 4.890 4.460 0.001 0.000 0.284 421 C C 1.440 175.964 174.990 -0.778 0.000 1.338 421 C CA 0.264 59.110 59.018 -0.287 0.000 1.724 421 C CB -1.214 26.419 27.740 -0.179 0.000 2.131 421 C HN 1.106 nan 8.230 nan 0.000 0.513 422 K N 0.172 120.352 120.400 -0.366 0.000 3.423 422 K HA -0.150 4.170 4.320 0.001 0.000 0.306 422 K C 0.770 177.258 176.600 -0.186 0.000 1.331 422 K CA 0.971 57.108 56.287 -0.251 0.000 0.905 422 K CB -1.031 31.450 32.500 -0.033 0.000 1.332 422 K HN 0.686 nan 8.250 nan 0.000 0.473 423 E N -0.475 119.616 120.200 -0.182 0.000 2.474 423 E HA 0.155 4.505 4.350 0.001 0.000 0.195 423 E C -0.301 176.262 176.600 -0.062 0.000 1.039 423 E CA 0.326 56.675 56.400 -0.085 0.000 0.881 423 E CB 0.888 30.546 29.700 -0.071 0.000 0.970 423 E HN 0.119 nan 8.360 nan 0.000 0.486 424 S N 0.280 115.933 115.700 -0.077 0.000 2.649 424 S HA 0.218 4.688 4.470 0.001 0.000 0.274 424 S C -0.230 174.356 174.600 -0.023 0.000 1.176 424 S CA -0.660 57.517 58.200 -0.039 0.000 0.988 424 S CB 0.648 63.829 63.200 -0.031 0.000 1.071 424 S HN 0.222 nan 8.310 nan 0.000 0.478 425 N N 2.616 121.318 118.700 0.003 0.000 2.521 425 N HA 0.026 4.766 4.740 0.001 0.000 0.188 425 N C 0.556 176.083 175.510 0.028 0.000 1.146 425 N CA 0.461 53.526 53.050 0.025 0.000 0.893 425 N CB 0.204 38.709 38.487 0.030 0.000 0.975 425 N HN 0.605 nan 8.380 nan 0.000 0.451 426 E N 0.011 120.222 120.200 0.018 0.000 2.489 426 E HA 0.058 4.409 4.350 0.001 0.000 0.204 426 E C -0.612 176.003 176.600 0.025 0.000 1.006 426 E CA 0.038 56.452 56.400 0.022 0.000 0.936 426 E CB 0.507 30.215 29.700 0.014 0.000 1.002 426 E HN 0.334 nan 8.360 nan 0.000 0.488 427 D N 0.443 120.854 120.400 0.018 0.000 2.294 427 D HA 0.367 5.008 4.640 0.001 0.000 0.250 427 D C -0.001 176.327 176.300 0.047 0.000 1.058 427 D CA -0.183 53.831 54.000 0.023 0.000 0.950 427 D CB 1.452 42.254 40.800 0.004 0.000 1.158 427 D HN -0.102 nan 8.370 nan 0.000 0.453 428 L N 0.921 122.183 121.223 0.066 0.000 2.362 428 L HA 0.375 4.715 4.340 0.001 0.000 0.275 428 L C 0.069 177.000 176.870 0.102 0.000 0.998 428 L CA -0.704 54.194 54.840 0.097 0.000 0.820 428 L CB 1.636 43.763 42.059 0.113 0.000 1.270 428 L HN 0.139 nan 8.230 nan 0.000 0.415 429 E N 4.376 124.641 120.200 0.108 0.000 2.151 429 E HA 0.522 4.872 4.350 0.001 0.000 0.275 429 E C -1.022 175.643 176.600 0.108 0.000 0.936 429 E CA -0.486 55.970 56.400 0.094 0.000 0.777 429 E CB 2.616 32.378 29.700 0.104 0.000 1.108 429 E HN 0.417 nan 8.360 nan 0.000 0.401 430 I N 2.124 122.761 120.570 0.111 0.000 2.382 430 I HA 0.308 4.478 4.170 0.001 0.000 0.286 430 I C 0.360 176.545 176.117 0.114 0.000 1.002 430 I CA -0.667 60.718 61.300 0.142 0.000 1.135 430 I CB 1.811 39.943 38.000 0.219 0.000 1.288 430 I HN 0.489 nan 8.210 nan 0.000 0.448 431 G N 5.717 114.554 108.800 0.062 0.000 2.332 431 G HA2 0.607 4.567 3.960 0.001 0.000 0.310 431 G HA3 0.607 4.567 3.960 0.001 0.000 0.310 431 G C -0.835 174.075 174.900 0.017 0.000 1.123 431 G CA -0.280 44.819 45.100 -0.003 0.000 0.873 431 G HN 0.343 nan 8.290 nan 0.000 0.460 432 V N 1.342 121.253 119.914 -0.006 0.000 2.638 432 V HA 0.484 4.604 4.120 0.001 0.000 0.306 432 V C -0.588 175.460 176.094 -0.076 0.000 1.052 432 V CA -0.932 61.346 62.300 -0.037 0.000 0.885 432 V CB 1.829 33.623 31.823 -0.049 0.000 0.999 432 V HN 0.923 nan 8.190 nan 0.000 0.424 433 c N 8.078 126.635 118.600 -0.073 0.000 2.322 433 c HA 0.868 5.438 4.570 0.001 0.000 0.324 433 c C -0.459 173.603 174.090 -0.046 0.000 1.249 433 c CA -0.395 55.901 56.329 -0.055 0.000 1.453 433 c CB -1.011 41.482 42.510 -0.029 0.000 2.145 433 c HN 0.858 nan 8.230 nan 0.000 0.466 434 I N 3.537 124.080 120.570 -0.045 0.000 3.095 434 I HA 0.669 4.840 4.170 0.001 0.000 0.310 434 I C 0.128 176.246 176.117 0.002 0.000 1.196 434 I CA -0.449 60.831 61.300 -0.032 0.000 0.985 434 I CB 1.867 39.819 38.000 -0.081 0.000 1.250 434 I HN 0.593 nan 8.210 nan 0.000 0.446 435 S N 2.132 117.842 115.700 0.017 0.000 2.566 435 S HA 0.252 4.722 4.470 0.001 0.000 0.280 435 S C 1.259 175.882 174.600 0.039 0.000 1.343 435 S CA 0.056 58.274 58.200 0.031 0.000 1.036 435 S CB 1.299 64.520 63.200 0.035 0.000 0.866 435 S HN 1.075 nan 8.310 nan 0.000 0.526 436 A N 2.397 125.241 122.820 0.041 0.000 1.908 436 A HA -0.099 4.222 4.320 0.001 0.000 0.218 436 A C 2.523 180.142 177.584 0.059 0.000 1.181 436 A CA 2.278 54.343 52.037 0.047 0.000 0.627 436 A CB -2.039 16.985 19.000 0.040 0.000 0.818 436 A HN 1.250 nan 8.150 nan 0.000 0.445 437 T N -2.984 111.604 114.554 0.058 0.000 2.821 437 T HA -0.153 4.197 4.350 0.001 0.000 0.267 437 T C 1.801 176.553 174.700 0.086 0.000 1.046 437 T CA 1.391 63.531 62.100 0.067 0.000 1.139 437 T CB -0.341 68.561 68.868 0.057 0.000 0.871 437 T HN 0.438 nan 8.240 nan 0.000 0.454 438 Q N 0.074 119.925 119.800 0.085 0.000 2.297 438 Q HA 0.121 4.461 4.340 0.001 0.000 0.204 438 Q C 2.172 178.265 176.000 0.154 0.000 0.962 438 Q CA 0.940 56.810 55.803 0.111 0.000 0.879 438 Q CB -0.398 28.393 28.738 0.089 0.000 0.947 438 Q HN 0.541 nan 8.270 nan 0.000 0.462 439 M N 0.959 120.637 119.600 0.129 0.000 2.200 439 M HA -0.137 4.343 4.480 0.001 0.000 0.265 439 M C 1.860 178.281 176.300 0.201 0.000 1.066 439 M CA 1.586 56.986 55.300 0.166 0.000 1.127 439 M CB -0.117 32.547 32.600 0.107 0.000 1.379 439 M HN 0.145 nan 8.290 nan 0.000 0.420 440 E N -0.011 120.280 120.200 0.152 0.000 2.038 440 E HA -0.253 4.097 4.350 0.001 0.000 0.195 440 E C 1.422 178.142 176.600 0.200 0.000 1.000 440 E CA 2.148 58.633 56.400 0.142 0.000 0.803 440 E CB -0.167 29.622 29.700 0.148 0.000 0.750 440 E HN 0.535 nan 8.360 nan 0.000 0.448 441 D N -0.227 120.310 120.400 0.228 0.000 2.117 441 D HA -0.164 4.476 4.640 0.001 0.000 0.197 441 D C 1.733 178.158 176.300 0.208 0.000 0.987 441 D CA 0.846 54.986 54.000 0.234 0.000 0.829 441 D CB -0.498 40.404 40.800 0.169 0.000 0.961 441 D HN 0.232 nan 8.370 nan 0.000 0.460 442 F N 1.558 121.561 119.950 0.088 0.000 2.126 442 F HA -0.236 4.291 4.527 0.000 0.000 0.299 442 F C 2.282 178.103 175.800 0.034 0.000 1.096 442 F CA 1.024 59.049 58.000 0.041 0.000 1.255 442 F CB -0.127 38.891 39.000 0.029 0.000 0.997 442 F HN -0.225 nan 8.300 nan 0.000 0.479 443 V N 0.038 120.126 119.914 0.290 0.000 2.287 443 V HA -0.364 3.756 4.120 0.001 0.000 0.248 443 V C 2.481 178.630 176.094 0.092 0.000 1.053 443 V CA 2.304 64.761 62.300 0.261 0.000 1.027 443 V CB -0.947 30.970 31.823 0.157 0.000 0.646 443 V HN 0.402 nan 8.190 nan 0.000 0.447 444 H N -0.557 118.587 119.070 0.125 0.000 2.353 444 H HA -0.063 4.493 4.556 0.000 0.000 0.300 444 H C 2.372 177.695 175.328 -0.007 0.000 1.090 444 H CA 1.971 58.058 56.048 0.065 0.000 1.327 444 H CB -0.245 29.547 29.762 0.050 0.000 1.383 444 H HN 0.372 nan 8.280 nan 0.000 0.508 445 I N -0.093 120.494 120.570 0.028 0.000 2.179 445 I HA -0.286 3.884 4.170 0.001 0.000 0.242 445 I C 2.465 178.460 176.117 -0.202 0.000 1.088 445 I CA 1.195 62.410 61.300 -0.142 0.000 1.357 445 I CB -0.382 37.452 38.000 -0.277 0.000 1.051 445 I HN 0.038 nan 8.210 nan 0.000 0.409 446 F N 1.957 121.643 119.950 -0.440 0.000 2.069 446 F HA -0.296 4.232 4.527 0.000 0.000 0.298 446 F C 2.249 178.041 175.800 -0.013 0.000 1.113 446 F CA 1.990 59.806 58.000 -0.307 0.000 1.214 446 F CB -0.227 38.422 39.000 -0.585 0.000 0.978 446 F HN 0.097 nan 8.300 nan 0.000 0.474 447 D N 0.149 120.677 120.400 0.214 0.000 2.117 447 D HA -0.161 4.479 4.640 0.001 0.000 0.198 447 D C 1.864 178.184 176.300 0.032 0.000 0.982 447 D CA 1.514 55.608 54.000 0.156 0.000 0.828 447 D CB -0.657 40.269 40.800 0.209 0.000 0.967 447 D HN 0.318 nan 8.370 nan 0.000 0.464 448 D N 0.238 120.662 120.400 0.041 0.000 2.117 448 D HA -0.084 4.557 4.640 0.001 0.000 0.197 448 D C 2.151 178.428 176.300 -0.038 0.000 0.987 448 D CA 1.275 55.281 54.000 0.010 0.000 0.829 448 D CB -0.646 40.166 40.800 0.020 0.000 0.961 448 D HN 0.273 nan 8.370 nan 0.000 0.460 449 G N -0.027 108.743 108.800 -0.051 0.000 2.509 449 G HA2 -0.022 3.938 3.960 0.001 0.000 0.218 449 G HA3 -0.022 3.938 3.960 0.001 0.000 0.218 449 G C 0.914 175.753 174.900 -0.102 0.000 1.124 449 G CA 0.190 45.271 45.100 -0.031 0.000 0.776 449 G HN 0.175 nan 8.290 nan 0.000 0.547 450 L N 0.000 121.101 121.223 -0.203 0.000 2.949 450 L HA 0.000 4.340 4.340 0.001 0.000 0.249 450 L CA 0.000 54.653 54.840 -0.312 0.000 0.813 450 L CB 0.000 41.817 42.059 -0.403 0.000 0.961 450 L HN 0.000 nan 8.230 nan 0.000 0.502