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 3mdm_1_A DATA FIRST_RESID 57 DATA SEQUENCE GRVLQDVFLD WAKKYGPVVR VNVFHKTSVI VTSPESVKKF LMSTKYNKDS DATA SEQUENCE KMYRALQTVF GERLFGQGLV SECNYERWHK QRRVIDLAFS RSSLVSLMET DATA SEQUENCE FNEKAEQLVE ILEAKADGQT PVSMQDMLTY TAMDILAKAA FGMETSMLLG DATA SEQUENCE AQKPLSQAVK LMLEGITASR NTLAKFLPGK RKQLREVRES IRFLRQVGRD DATA SEQUENCE WVQRRREALK RGEEVPADIL TQILKAEEGA QDDEGLLDNF VTFFIAGHET DATA SEQUENCE SANHLAFTVM ELSRQPEIVA RLQAEVDEVI GSKRYLDFED LGRLQYLSQV DATA SEQUENCE LKESLRLYPP AWGTFRLLEE ETLIDGVRVP GNTPLLFSTY VMGRMDTYFE DATA SEQUENCE DPLTFNPDRF GPGAPKPRFT YFPFSLGHRS CIGQQFAQME VKVVMAKLLQ DATA SEQUENCE RLEFRLVPGQ RFGLQEQATL KPLDPVLCTL RPRGW 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 57 G HA2 0.000 nan 3.960 nan 0.000 0.244 57 G HA3 0.000 3.918 3.960 -0.070 0.000 0.244 57 G C 0.000 174.928 174.900 0.047 0.000 0.946 57 G CA 0.000 45.127 45.100 0.044 0.000 0.502 58 R N 0.498 121.007 120.500 0.015 0.000 2.486 58 R HA 0.689 4.987 4.340 -0.070 0.000 0.286 58 R C 0.015 176.273 176.300 -0.070 0.000 0.999 58 R CA -0.280 55.816 56.100 -0.007 0.000 0.993 58 R CB 2.040 32.334 30.300 -0.010 0.000 1.084 58 R HN 0.203 nan 8.270 nan 0.000 0.487 59 V N 0.482 120.316 119.914 -0.134 0.000 3.155 59 V HA 0.288 4.366 4.120 -0.070 0.000 0.313 59 V C 0.787 176.672 176.094 -0.348 0.000 1.162 59 V CA -0.986 61.166 62.300 -0.246 0.000 1.048 59 V CB 1.303 32.923 31.823 -0.339 0.000 1.092 59 V HN 0.693 nan 8.190 nan 0.000 0.447 60 L N 0.891 121.839 121.223 -0.458 0.000 2.129 60 L HA -0.138 4.160 4.340 -0.070 0.000 0.212 60 L C 2.326 178.618 176.870 -0.962 0.000 1.087 60 L CA 2.187 56.642 54.840 -0.642 0.000 0.757 60 L CB -0.980 40.690 42.059 -0.649 0.000 0.896 60 L HN 0.929 nan 8.230 nan 0.000 0.434 61 Q N -0.336 118.935 119.800 -0.880 0.000 2.291 61 Q HA -0.149 4.149 4.340 -0.070 0.000 0.205 61 Q C 1.861 177.724 176.000 -0.227 0.000 0.970 61 Q CA 1.447 56.825 55.803 -0.708 0.000 0.876 61 Q CB -0.377 27.872 28.738 -0.815 0.000 0.935 61 Q HN 0.564 nan 8.270 nan 0.000 0.455 62 D N -0.765 119.532 120.400 -0.171 0.000 2.219 62 D HA -0.086 4.512 4.640 -0.070 0.000 0.205 62 D C 1.577 177.887 176.300 0.018 0.000 0.970 62 D CA 0.749 54.779 54.000 0.050 0.000 0.851 62 D CB 0.249 41.071 40.800 0.036 0.000 0.943 62 D HN 0.125 nan 8.370 nan 0.000 0.488 63 V N 0.889 120.718 119.914 -0.143 0.000 2.453 63 V HA -0.182 3.897 4.120 -0.070 0.000 0.247 63 V C 2.090 178.275 176.094 0.152 0.000 1.048 63 V CA 0.975 63.260 62.300 -0.024 0.000 1.049 63 V CB -0.512 31.176 31.823 -0.225 0.000 0.672 63 V HN 0.023 nan 8.190 nan 0.000 0.457 64 F N -0.013 119.959 119.950 0.037 0.000 2.134 64 F HA -0.125 4.361 4.527 -0.067 0.000 0.299 64 F C 2.135 178.043 175.800 0.181 0.000 1.097 64 F CA 1.048 59.096 58.000 0.079 0.000 1.264 64 F CB -1.325 37.689 39.000 0.023 0.000 1.001 64 F HN 0.141 nan 8.300 nan 0.000 0.479 65 L N 0.505 121.932 121.223 0.341 0.000 2.042 65 L HA -0.199 4.099 4.340 -0.070 0.000 0.210 65 L C 1.900 178.901 176.870 0.217 0.000 1.076 65 L CA 1.957 56.948 54.840 0.252 0.000 0.749 65 L CB -0.998 41.176 42.059 0.192 0.000 0.893 65 L HN -0.044 nan 8.230 nan 0.000 0.432 66 D N -1.016 119.528 120.400 0.241 0.000 2.117 66 D HA -0.242 4.356 4.640 -0.070 0.000 0.197 66 D C 2.046 178.468 176.300 0.203 0.000 0.987 66 D CA 1.469 55.584 54.000 0.192 0.000 0.829 66 D CB -0.397 40.548 40.800 0.242 0.000 0.961 66 D HN 0.534 nan 8.370 nan 0.000 0.460 67 W N 1.156 122.513 121.300 0.095 0.000 2.388 67 W HA -0.085 4.531 4.660 -0.074 0.000 0.294 67 W C 2.324 178.919 176.519 0.127 0.000 1.212 67 W CA 0.959 58.393 57.345 0.148 0.000 1.271 67 W CB -0.011 29.590 29.460 0.236 0.000 1.126 67 W HN -0.027 nan 8.180 nan 0.000 0.535 68 A N 0.457 123.462 122.820 0.310 0.000 1.898 68 A HA -0.194 4.084 4.320 -0.070 0.000 0.216 68 A C 1.906 179.543 177.584 0.089 0.000 1.181 68 A CA 1.666 53.823 52.037 0.200 0.000 0.620 68 A CB -0.665 18.453 19.000 0.197 0.000 0.819 68 A HN 0.194 nan 8.150 nan 0.000 0.442 69 K N -0.142 120.284 120.400 0.043 0.000 2.057 69 K HA -0.107 4.171 4.320 -0.070 0.000 0.207 69 K C 2.082 178.600 176.600 -0.137 0.000 1.049 69 K CA 1.570 57.834 56.287 -0.039 0.000 0.931 69 K CB -0.126 32.350 32.500 -0.041 0.000 0.714 69 K HN 0.408 nan 8.250 nan 0.000 0.440 70 K N -0.365 119.871 120.400 -0.274 0.000 2.031 70 K HA -0.107 4.171 4.320 -0.070 0.000 0.205 70 K C 1.439 177.699 176.600 -0.567 0.000 1.049 70 K CA 1.354 57.290 56.287 -0.585 0.000 0.939 70 K CB 0.041 31.851 32.500 -1.151 0.000 0.717 70 K HN 0.163 nan 8.250 nan 0.000 0.438 71 Y N -0.470 119.780 120.300 -0.084 0.000 2.467 71 Y HA 0.264 4.774 4.550 -0.068 0.000 0.250 71 Y C 0.940 176.839 175.900 -0.001 0.000 1.155 71 Y CA 0.115 58.187 58.100 -0.047 0.000 1.249 71 Y CB 1.047 39.482 38.460 -0.041 0.000 1.146 71 Y HN 0.214 nan 8.280 nan 0.000 0.524 72 G N 0.828 109.700 108.800 0.121 0.000 2.409 72 G HA2 -0.160 3.759 3.960 -0.070 0.000 0.421 72 G HA3 -0.160 3.759 3.960 -0.070 0.000 0.421 72 G C -2.112 172.856 174.900 0.114 0.000 1.259 72 G CA -0.412 44.748 45.100 0.100 0.000 1.011 72 G HN -0.083 nan 8.290 nan 0.000 0.497 73 P HA 0.199 nan 4.420 nan 0.000 0.233 73 P C 0.331 177.682 177.300 0.085 0.000 1.167 73 P CA 1.023 64.194 63.100 0.117 0.000 0.770 73 P CB 0.347 32.120 31.700 0.122 0.000 0.837 74 V N 0.863 120.818 119.914 0.069 0.000 2.488 74 V HA 0.292 4.370 4.120 -0.070 0.000 0.293 74 V C -0.401 175.721 176.094 0.047 0.000 1.027 74 V CA -0.645 61.671 62.300 0.028 0.000 0.862 74 V CB 2.500 34.334 31.823 0.018 0.000 1.008 74 V HN -0.275 nan 8.190 nan 0.000 0.428 75 V N 4.425 124.367 119.914 0.047 0.000 2.686 75 V HA 0.515 4.593 4.120 -0.070 0.000 0.306 75 V C -0.053 176.076 176.094 0.057 0.000 1.065 75 V CA -0.932 61.433 62.300 0.108 0.000 0.894 75 V CB 2.379 34.357 31.823 0.259 0.000 1.004 75 V HN 0.861 nan 8.190 nan 0.000 0.424 76 R N 2.930 123.459 120.500 0.049 0.000 2.347 76 R HA 0.630 4.928 4.340 -0.070 0.000 0.304 76 R C -0.537 175.765 176.300 0.004 0.000 1.072 76 R CA -0.079 56.020 56.100 -0.002 0.000 0.980 76 R CB 0.987 31.279 30.300 -0.013 0.000 0.986 76 R HN 0.738 nan 8.270 nan 0.000 0.448 77 V N 0.893 120.745 119.914 -0.104 0.000 3.141 77 V HA 0.533 4.611 4.120 -0.070 0.000 0.312 77 V C -1.055 174.936 176.094 -0.171 0.000 1.157 77 V CA -1.252 60.931 62.300 -0.195 0.000 1.041 77 V CB 2.139 33.815 31.823 -0.245 0.000 1.071 77 V HN 0.749 nan 8.190 nan 0.000 0.441 78 N N 0.936 119.547 118.700 -0.148 0.000 2.469 78 N HA 0.562 5.260 4.740 -0.070 0.000 0.253 78 N C -1.395 174.088 175.510 -0.045 0.000 0.970 78 N CA -0.121 52.874 53.050 -0.092 0.000 0.940 78 N CB 1.561 40.002 38.487 -0.078 0.000 1.128 78 N HN 0.883 nan 8.380 nan 0.000 0.503 79 V N 6.039 125.879 119.914 -0.124 0.000 2.577 79 V HA 0.496 4.574 4.120 -0.070 0.000 0.303 79 V C -0.058 175.911 176.094 -0.209 0.000 1.042 79 V CA -0.478 61.722 62.300 -0.167 0.000 0.872 79 V CB 0.094 31.710 31.823 -0.344 0.000 0.998 79 V HN 0.811 nan 8.190 nan 0.000 0.423 80 F N 7.244 127.130 119.950 -0.106 0.000 3.093 80 F HA -0.233 4.251 4.527 -0.071 0.000 0.287 80 F C 1.045 176.763 175.800 -0.137 0.000 0.882 80 F CA 0.754 58.659 58.000 -0.158 0.000 1.063 80 F CB -1.739 37.202 39.000 -0.098 0.000 1.097 80 F HN 0.963 nan 8.300 nan 0.000 0.604 81 H N -2.323 116.831 119.070 0.140 0.000 3.047 81 H HA -0.153 4.362 4.556 -0.069 0.000 0.263 81 H C 0.414 175.759 175.328 0.029 0.000 1.168 81 H CA 1.517 57.606 56.048 0.069 0.000 1.152 81 H CB -1.211 28.598 29.762 0.078 0.000 1.278 81 H HN 0.549 nan 8.280 nan 0.000 0.339 82 K N 0.388 120.814 120.400 0.044 0.000 2.281 82 K HA 0.440 4.718 4.320 -0.070 0.000 0.242 82 K C 0.222 176.781 176.600 -0.068 0.000 0.971 82 K CA -0.579 55.701 56.287 -0.012 0.000 0.834 82 K CB 1.640 34.108 32.500 -0.054 0.000 1.181 82 K HN -0.096 nan 8.250 nan 0.000 0.435 83 T N 0.980 115.497 114.554 -0.062 0.000 2.814 83 T HA 0.197 4.505 4.350 -0.070 0.000 0.297 83 T C -0.256 174.379 174.700 -0.109 0.000 0.956 83 T CA -0.007 62.047 62.100 -0.076 0.000 1.123 83 T CB 0.759 69.597 68.868 -0.050 0.000 0.902 83 T HN 0.441 nan 8.240 nan 0.000 0.528 84 S N 2.035 117.658 115.700 -0.128 0.000 2.618 84 S HA 0.715 5.143 4.470 -0.070 0.000 0.277 84 S C -1.272 173.242 174.600 -0.144 0.000 1.138 84 S CA -0.689 57.432 58.200 -0.132 0.000 0.844 84 S CB 1.405 64.530 63.200 -0.123 0.000 1.127 84 S HN 0.411 nan 8.310 nan 0.000 0.474 85 V N 3.273 123.090 119.914 -0.161 0.000 2.444 85 V HA 0.513 4.591 4.120 -0.070 0.000 0.294 85 V C -0.137 175.802 176.094 -0.258 0.000 1.022 85 V CA -0.681 61.516 62.300 -0.171 0.000 0.850 85 V CB 1.357 33.089 31.823 -0.151 0.000 0.992 85 V HN 0.832 nan 8.190 nan 0.000 0.426 86 I N 5.783 126.217 120.570 -0.227 0.000 2.395 86 I HA 0.451 4.579 4.170 -0.070 0.000 0.289 86 I C -0.694 175.293 176.117 -0.217 0.000 1.023 86 I CA -0.121 61.011 61.300 -0.279 0.000 1.350 86 I CB 1.220 39.090 38.000 -0.216 0.000 1.409 86 I HN 0.362 nan 8.210 nan 0.000 0.507 87 V N 6.620 126.326 119.914 -0.346 0.000 2.357 87 V HA 0.256 4.334 4.120 -0.070 0.000 0.284 87 V C 0.728 176.809 176.094 -0.020 0.000 1.018 87 V CA -0.226 61.951 62.300 -0.204 0.000 0.841 87 V CB 1.197 32.802 31.823 -0.363 0.000 0.991 87 V HN 0.882 nan 8.190 nan 0.000 0.437 88 T N -0.682 113.930 114.554 0.097 0.000 3.132 88 T HA 0.157 4.466 4.350 -0.070 0.000 0.274 88 T C 0.595 175.416 174.700 0.202 0.000 1.011 88 T CA 0.168 62.382 62.100 0.190 0.000 0.899 88 T CB 0.237 69.255 68.868 0.249 0.000 1.089 88 T HN 0.632 nan 8.240 nan 0.000 0.543 89 S N 1.456 117.259 115.700 0.171 0.000 2.525 89 S HA 0.448 4.876 4.470 -0.070 0.000 0.278 89 S C -1.816 172.824 174.600 0.067 0.000 1.234 89 S CA -1.214 57.078 58.200 0.153 0.000 1.058 89 S CB 1.690 64.975 63.200 0.142 0.000 0.983 89 S HN -0.102 nan 8.310 nan 0.000 0.495 90 P HA -0.109 nan 4.420 nan 0.000 0.216 90 P C 0.930 178.202 177.300 -0.047 0.000 1.150 90 P CA 1.302 64.406 63.100 0.006 0.000 0.843 90 P CB 0.040 31.752 31.700 0.019 0.000 0.787 91 E N -0.849 119.323 120.200 -0.048 0.000 2.106 91 E HA -0.094 4.214 4.350 -0.070 0.000 0.192 91 E C 2.098 178.598 176.600 -0.166 0.000 0.984 91 E CA 1.281 57.601 56.400 -0.134 0.000 0.806 91 E CB -1.004 28.654 29.700 -0.071 0.000 0.750 91 E HN 0.187 nan 8.360 nan 0.000 0.458 92 S N -0.194 115.488 115.700 -0.030 0.000 2.387 92 S HA -0.067 4.361 4.470 -0.070 0.000 0.226 92 S C 2.094 176.774 174.600 0.133 0.000 1.026 92 S CA 0.658 58.909 58.200 0.084 0.000 0.972 92 S CB -0.127 63.225 63.200 0.254 0.000 0.814 92 S HN 0.052 nan 8.310 nan 0.000 0.477 93 V N 2.378 122.334 119.914 0.071 0.000 2.287 93 V HA -0.231 3.847 4.120 -0.070 0.000 0.248 93 V C 2.436 178.296 176.094 -0.391 0.000 1.053 93 V CA 1.959 64.195 62.300 -0.106 0.000 1.027 93 V CB -0.543 31.259 31.823 -0.036 0.000 0.646 93 V HN 0.462 nan 8.190 nan 0.000 0.447 94 K N 0.530 120.566 120.400 -0.607 0.000 2.026 94 K HA -0.260 4.018 4.320 -0.070 0.000 0.208 94 K C 2.314 178.584 176.600 -0.549 0.000 1.048 94 K CA 2.053 57.765 56.287 -0.958 0.000 0.929 94 K CB -0.240 31.343 32.500 -1.528 0.000 0.713 94 K HN 0.405 nan 8.250 nan 0.000 0.439 95 K N -0.392 119.707 120.400 -0.501 0.000 2.032 95 K HA -0.172 4.106 4.320 -0.070 0.000 0.209 95 K C 1.769 178.008 176.600 -0.602 0.000 1.048 95 K CA 1.886 57.837 56.287 -0.559 0.000 0.927 95 K CB -0.148 31.886 32.500 -0.776 0.000 0.712 95 K HN 0.130 nan 8.250 nan 0.000 0.441 96 F N 0.558 120.264 119.950 -0.407 0.000 2.387 96 F HA 0.091 4.576 4.527 -0.070 0.000 0.294 96 F C 1.884 177.454 175.800 -0.383 0.000 1.093 96 F CA 0.404 58.090 58.000 -0.524 0.000 1.420 96 F CB -0.035 38.634 39.000 -0.551 0.000 1.086 96 F HN -0.078 nan 8.300 nan 0.000 0.531 97 L N -0.711 120.288 121.223 -0.374 0.000 2.341 97 L HA -0.040 4.258 4.340 -0.070 0.000 0.214 97 L C 1.582 178.391 176.870 -0.102 0.000 1.115 97 L CA 0.577 55.223 54.840 -0.324 0.000 0.820 97 L CB -0.329 41.438 42.059 -0.486 0.000 0.944 97 L HN 0.132 nan 8.230 nan 0.000 0.452 98 M N -1.003 118.544 119.600 -0.089 0.000 2.453 98 M HA 0.149 4.587 4.480 -0.070 0.000 0.239 98 M C 0.518 176.832 176.300 0.023 0.000 1.151 98 M CA 0.303 55.599 55.300 -0.007 0.000 0.989 98 M CB -0.286 32.294 32.600 -0.033 0.000 1.548 98 M HN -0.042 nan 8.290 nan 0.000 0.479 99 S N 0.257 115.998 115.700 0.069 0.000 2.502 99 S HA 0.354 4.782 4.470 -0.070 0.000 0.304 99 S C 1.124 175.705 174.600 -0.031 0.000 1.097 99 S CA -0.445 57.767 58.200 0.020 0.000 1.045 99 S CB 1.204 64.432 63.200 0.047 0.000 1.019 99 S HN 0.497 nan 8.310 nan 0.000 0.481 100 T N 2.118 116.512 114.554 -0.266 0.000 3.113 100 T HA 0.071 4.379 4.350 -0.070 0.000 0.263 100 T C 1.337 175.758 174.700 -0.466 0.000 1.143 100 T CA 0.404 62.151 62.100 -0.588 0.000 1.090 100 T CB -0.168 68.236 68.868 -0.773 0.000 0.922 100 T HN 0.451 nan 8.240 nan 0.000 0.521 101 K N 0.597 120.738 120.400 -0.431 0.000 2.280 101 K HA 0.054 4.332 4.320 -0.070 0.000 0.202 101 K C -0.295 175.933 176.600 -0.620 0.000 1.047 101 K CA 0.683 56.611 56.287 -0.598 0.000 0.942 101 K CB -0.178 31.813 32.500 -0.848 0.000 0.739 101 K HN 0.613 nan 8.250 nan 0.000 0.457 102 Y N 0.564 120.876 120.300 0.020 0.000 2.335 102 Y HA 0.301 4.809 4.550 -0.069 0.000 0.338 102 Y C 0.570 176.541 175.900 0.119 0.000 0.977 102 Y CA -0.933 57.229 58.100 0.103 0.000 1.114 102 Y CB 1.328 39.904 38.460 0.193 0.000 1.182 102 Y HN -0.142 nan 8.280 nan 0.000 0.463 103 N N 1.853 120.686 118.700 0.222 0.000 2.577 103 N HA 0.353 5.051 4.740 -0.070 0.000 0.285 103 N C -1.024 174.540 175.510 0.089 0.000 1.309 103 N CA -1.044 52.091 53.050 0.143 0.000 0.798 103 N CB 1.846 40.418 38.487 0.142 0.000 1.463 103 N HN 0.513 nan 8.380 nan 0.000 0.518 104 K N 0.565 120.953 120.400 -0.020 0.000 2.319 104 K HA 0.017 4.295 4.320 -0.070 0.000 0.265 104 K C -0.467 176.187 176.600 0.089 0.000 1.000 104 K CA 0.012 56.295 56.287 -0.006 0.000 0.943 104 K CB 0.444 32.750 32.500 -0.324 0.000 0.950 104 K HN 0.389 nan 8.250 nan 0.000 0.485 105 D N 1.265 121.795 120.400 0.217 0.000 2.347 105 D HA 0.004 4.602 4.640 -0.070 0.000 0.235 105 D C 0.970 177.381 176.300 0.185 0.000 1.149 105 D CA -0.040 54.054 54.000 0.156 0.000 0.850 105 D CB 1.004 41.861 40.800 0.095 0.000 1.061 105 D HN 0.518 nan 8.370 nan 0.000 0.487 106 S N 3.777 119.546 115.700 0.116 0.000 2.400 106 S HA -0.250 4.178 4.470 -0.070 0.000 0.232 106 S C 1.732 176.387 174.600 0.091 0.000 1.025 106 S CA 1.013 59.285 58.200 0.119 0.000 0.993 106 S CB -0.117 63.129 63.200 0.076 0.000 0.808 106 S HN 0.600 nan 8.310 nan 0.000 0.478 107 K N 0.388 120.808 120.400 0.033 0.000 2.147 107 K HA -0.053 4.225 4.320 -0.070 0.000 0.205 107 K C 1.819 178.384 176.600 -0.058 0.000 1.049 107 K CA 1.477 57.757 56.287 -0.012 0.000 0.936 107 K CB -0.176 32.302 32.500 -0.038 0.000 0.722 107 K HN 0.305 nan 8.250 nan 0.000 0.446 108 M N -0.482 119.033 119.600 -0.142 0.000 2.435 108 M HA -0.005 4.433 4.480 -0.070 0.000 0.265 108 M C 1.035 177.192 176.300 -0.239 0.000 1.104 108 M CA 1.173 56.276 55.300 -0.328 0.000 1.140 108 M CB -0.519 31.441 32.600 -1.067 0.000 1.372 108 M HN 0.086 nan 8.290 nan 0.000 0.456 109 Y N 0.127 120.399 120.300 -0.048 0.000 2.490 109 Y HA 0.134 4.643 4.550 -0.069 0.000 0.281 109 Y C 2.017 177.883 175.900 -0.057 0.000 1.174 109 Y CA 0.109 58.184 58.100 -0.042 0.000 1.295 109 Y CB -0.203 38.234 38.460 -0.038 0.000 1.062 109 Y HN 0.100 nan 8.280 nan 0.000 0.522 110 R N 0.034 120.557 120.500 0.039 0.000 2.152 110 R HA -0.074 4.224 4.340 -0.070 0.000 0.232 110 R C 2.219 178.485 176.300 -0.057 0.000 1.117 110 R CA 0.928 57.034 56.100 0.011 0.000 0.981 110 R CB -0.826 29.478 30.300 0.006 0.000 0.870 110 R HN 0.343 nan 8.270 nan 0.000 0.451 111 A N 0.725 123.456 122.820 -0.149 0.000 2.070 111 A HA -0.065 4.214 4.320 -0.070 0.000 0.220 111 A C 2.138 179.592 177.584 -0.216 0.000 1.159 111 A CA 1.018 52.891 52.037 -0.272 0.000 0.656 111 A CB -0.233 18.426 19.000 -0.568 0.000 0.800 111 A HN 0.200 nan 8.150 nan 0.000 0.453 112 L N -1.971 119.157 121.223 -0.158 0.000 2.425 112 L HA -0.007 4.291 4.340 -0.070 0.000 0.215 112 L C 2.645 179.570 176.870 0.092 0.000 1.065 112 L CA 0.760 55.519 54.840 -0.136 0.000 0.842 112 L CB -0.456 41.326 42.059 -0.463 0.000 1.033 112 L HN 0.501 nan 8.230 nan 0.000 0.474 113 Q N 0.032 119.879 119.800 0.079 0.000 2.077 113 Q HA -0.176 4.122 4.340 -0.070 0.000 0.206 113 Q C 0.592 176.661 176.000 0.116 0.000 0.989 113 Q CA 1.647 57.528 55.803 0.130 0.000 0.853 113 Q CB 0.258 29.052 28.738 0.093 0.000 0.907 113 Q HN 0.258 nan 8.270 nan 0.000 0.418 114 T N -0.591 113.998 114.554 0.058 0.000 2.933 114 T HA 0.539 4.847 4.350 -0.070 0.000 0.305 114 T C -1.757 172.932 174.700 -0.020 0.000 1.092 114 T CA -0.734 61.389 62.100 0.038 0.000 1.008 114 T CB 1.796 70.683 68.868 0.032 0.000 1.102 114 T HN -0.037 nan 8.240 nan 0.000 0.469 115 V N 5.740 125.640 119.914 -0.023 0.000 2.525 115 V HA 0.488 4.566 4.120 -0.070 0.000 0.299 115 V C -0.386 175.682 176.094 -0.043 0.000 1.034 115 V CA -0.730 61.485 62.300 -0.142 0.000 0.863 115 V CB 1.028 32.782 31.823 -0.114 0.000 0.999 115 V HN 1.061 nan 8.190 nan 0.000 0.423 116 F N 3.721 123.653 119.950 -0.030 0.000 3.079 116 F HA -0.215 4.270 4.527 -0.070 0.000 0.274 116 F C 1.625 177.407 175.800 -0.029 0.000 0.940 116 F CA 1.606 59.579 58.000 -0.044 0.000 0.932 116 F CB -1.614 37.358 39.000 -0.048 0.000 0.891 116 F HN 1.053 nan 8.300 nan 0.000 0.722 117 G N -1.103 107.766 108.800 0.115 0.000 2.176 117 G HA2 -0.276 3.642 3.960 -0.070 0.000 0.253 117 G HA3 -0.276 3.642 3.960 -0.070 0.000 0.253 117 G C -0.045 174.894 174.900 0.065 0.000 0.979 117 G CA 0.295 45.441 45.100 0.077 0.000 0.641 117 G HN 0.581 nan 8.290 nan 0.000 0.530 118 E N 0.307 120.551 120.200 0.073 0.000 2.151 118 E HA 0.602 4.910 4.350 -0.070 0.000 0.275 118 E C 0.529 177.161 176.600 0.054 0.000 0.936 118 E CA -1.028 55.407 56.400 0.059 0.000 0.777 118 E CB 0.554 30.296 29.700 0.069 0.000 1.108 118 E HN 0.364 nan 8.360 nan 0.000 0.401 119 R N 4.020 124.548 120.500 0.047 0.000 2.484 119 R HA 0.052 4.350 4.340 -0.070 0.000 0.293 119 R C 0.006 176.340 176.300 0.056 0.000 1.023 119 R CA 0.136 56.269 56.100 0.055 0.000 1.037 119 R CB 0.216 30.543 30.300 0.046 0.000 0.951 119 R HN 0.626 nan 8.270 nan 0.000 0.418 120 L N 4.508 125.785 121.223 0.089 0.000 3.260 120 L HA 0.287 4.585 4.340 -0.070 0.000 0.171 120 L C 0.771 177.682 176.870 0.068 0.000 1.315 120 L CA 0.723 55.608 54.840 0.074 0.000 0.886 120 L CB -0.231 41.916 42.059 0.146 0.000 1.431 120 L HN 0.705 nan 8.230 nan 0.000 0.583 121 F N 0.658 120.636 119.950 0.048 0.000 2.615 121 F HA 0.318 4.803 4.527 -0.070 0.000 0.297 121 F C 1.845 177.688 175.800 0.071 0.000 1.124 121 F CA 0.692 58.729 58.000 0.063 0.000 1.451 121 F CB -0.505 38.530 39.000 0.057 0.000 1.103 121 F HN 0.435 nan 8.300 nan 0.000 0.569 122 G N 0.301 109.237 108.800 0.228 0.000 2.672 122 G HA2 -0.349 3.569 3.960 -0.070 0.000 0.324 122 G HA3 -0.349 3.569 3.960 -0.070 0.000 0.324 122 G C 0.575 175.571 174.900 0.160 0.000 1.286 122 G CA 0.504 45.698 45.100 0.156 0.000 1.004 122 G HN 0.257 nan 8.290 nan 0.000 0.548 123 Q N 1.906 121.789 119.800 0.138 0.000 2.206 123 Q HA 0.384 4.682 4.340 -0.070 0.000 0.265 123 Q C 1.183 177.273 176.000 0.149 0.000 0.866 123 Q CA 0.591 56.472 55.803 0.130 0.000 1.073 123 Q CB 0.297 29.097 28.738 0.103 0.000 1.165 123 Q HN 0.838 nan 8.270 nan 0.000 0.465 124 G N 0.475 109.386 108.800 0.186 0.000 2.583 124 G HA2 0.095 4.014 3.960 -0.070 0.000 0.275 124 G HA3 0.095 4.014 3.960 -0.070 0.000 0.275 124 G C 0.880 175.904 174.900 0.207 0.000 1.342 124 G CA -0.479 44.749 45.100 0.213 0.000 1.030 124 G HN 0.347 nan 8.290 nan 0.000 0.520 125 L N -0.479 120.880 121.223 0.228 0.000 2.131 125 L HA -0.055 4.243 4.340 -0.070 0.000 0.210 125 L C 2.797 179.775 176.870 0.180 0.000 1.092 125 L CA 1.371 56.349 54.840 0.231 0.000 0.759 125 L CB -0.166 42.046 42.059 0.256 0.000 0.903 125 L HN 0.251 nan 8.230 nan 0.000 0.435 126 V N -1.234 118.736 119.914 0.094 0.000 2.535 126 V HA -0.118 3.960 4.120 -0.070 0.000 0.246 126 V C 2.269 178.302 176.094 -0.101 0.000 1.045 126 V CA 1.501 63.796 62.300 -0.008 0.000 1.058 126 V CB -0.258 31.555 31.823 -0.017 0.000 0.689 126 V HN 0.689 nan 8.190 nan 0.000 0.461 127 S N -0.784 114.916 115.700 0.001 0.000 2.535 127 S HA 0.099 4.527 4.470 -0.070 0.000 0.214 127 S C 0.725 175.309 174.600 -0.027 0.000 0.980 127 S CA -0.110 58.077 58.200 -0.022 0.000 0.907 127 S CB -0.021 63.240 63.200 0.102 0.000 0.790 127 S HN 0.500 nan 8.310 nan 0.000 0.510 128 E N 0.992 121.211 120.200 0.030 0.000 2.324 128 E HA 0.262 4.570 4.350 -0.070 0.000 0.271 128 E C 0.075 176.668 176.600 -0.011 0.000 1.028 128 E CA -0.242 56.198 56.400 0.067 0.000 0.890 128 E CB 0.306 30.103 29.700 0.161 0.000 1.004 128 E HN 0.275 nan 8.360 nan 0.000 0.431 129 C N 4.209 123.502 119.300 -0.012 0.000 3.019 129 C HA 0.232 4.650 4.460 -0.070 0.000 0.295 129 C C 0.952 175.966 174.990 0.041 0.000 1.256 129 C CA -0.468 58.516 59.018 -0.056 0.000 1.706 129 C CB -0.887 26.828 27.740 -0.041 0.000 2.153 129 C HN 0.762 nan 8.230 nan 0.000 0.618 130 N N 0.562 119.321 118.700 0.099 0.000 2.475 130 N HA -0.055 4.643 4.740 -0.070 0.000 0.267 130 N C 0.615 176.262 175.510 0.230 0.000 1.169 130 N CA 0.089 53.228 53.050 0.149 0.000 0.947 130 N CB 0.437 39.001 38.487 0.129 0.000 1.061 130 N HN 0.506 nan 8.380 nan 0.000 0.466 131 Y N 4.594 124.988 120.300 0.155 0.000 2.128 131 Y HA -0.264 4.244 4.550 -0.070 0.000 0.284 131 Y C 1.599 177.705 175.900 0.344 0.000 1.154 131 Y CA 1.987 60.237 58.100 0.249 0.000 1.149 131 Y CB 0.210 38.738 38.460 0.114 0.000 0.976 131 Y HN 0.655 nan 8.280 nan 0.000 0.505 132 E N 0.005 120.365 120.200 0.267 0.000 2.051 132 E HA -0.172 4.136 4.350 -0.070 0.000 0.192 132 E C 2.266 178.927 176.600 0.101 0.000 0.991 132 E CA 1.633 58.136 56.400 0.173 0.000 0.799 132 E CB -0.231 29.576 29.700 0.180 0.000 0.748 132 E HN 0.443 nan 8.360 nan 0.000 0.449 133 R N -0.720 119.850 120.500 0.118 0.000 2.075 133 R HA -0.123 4.175 4.340 -0.070 0.000 0.232 133 R C 2.222 178.567 176.300 0.076 0.000 1.126 133 R CA 1.375 57.527 56.100 0.087 0.000 0.963 133 R CB -0.533 29.828 30.300 0.102 0.000 0.858 133 R HN 0.313 nan 8.270 nan 0.000 0.435 134 W N 1.398 122.673 121.300 -0.041 0.000 2.355 134 W HA -0.229 4.389 4.660 -0.070 0.000 0.309 134 W C 2.196 178.673 176.519 -0.069 0.000 1.206 134 W CA 1.891 59.202 57.345 -0.056 0.000 1.284 134 W CB -0.538 28.874 29.460 -0.081 0.000 1.145 134 W HN 0.153 nan 8.180 nan 0.000 0.502 135 H N 0.602 119.341 119.070 -0.551 0.000 2.387 135 H HA -0.140 4.374 4.556 -0.070 0.000 0.299 135 H C 2.275 177.255 175.328 -0.580 0.000 1.090 135 H CA 2.583 58.082 56.048 -0.914 0.000 1.332 135 H CB -0.358 29.066 29.762 -0.565 0.000 1.386 135 H HN 0.203 nan 8.280 nan 0.000 0.516 136 K N 0.058 120.276 120.400 -0.303 0.000 2.057 136 K HA -0.187 4.091 4.320 -0.070 0.000 0.207 136 K C 2.127 178.562 176.600 -0.275 0.000 1.049 136 K CA 1.778 57.922 56.287 -0.239 0.000 0.931 136 K CB 0.033 32.476 32.500 -0.096 0.000 0.714 136 K HN 0.480 nan 8.250 nan 0.000 0.440 137 Q N -0.170 119.464 119.800 -0.275 0.000 2.046 137 Q HA -0.175 4.123 4.340 -0.070 0.000 0.200 137 Q C 2.235 178.052 176.000 -0.305 0.000 0.975 137 Q CA 1.308 56.984 55.803 -0.211 0.000 0.836 137 Q CB -0.147 28.512 28.738 -0.132 0.000 0.896 137 Q HN 0.142 nan 8.270 nan 0.000 0.428 138 R N 1.329 121.474 120.500 -0.593 0.000 2.091 138 R HA -0.131 4.168 4.340 -0.070 0.000 0.238 138 R C 2.006 178.078 176.300 -0.380 0.000 1.136 138 R CA 1.655 57.417 56.100 -0.563 0.000 0.959 138 R CB -0.130 29.522 30.300 -1.080 0.000 0.856 138 R HN 0.114 nan 8.270 nan 0.000 0.437 139 R N -0.824 119.389 120.500 -0.478 0.000 2.120 139 R HA -0.077 4.221 4.340 -0.070 0.000 0.234 139 R C 2.131 178.319 176.300 -0.187 0.000 1.123 139 R CA 1.530 57.428 56.100 -0.337 0.000 0.975 139 R CB -0.219 29.839 30.300 -0.403 0.000 0.866 139 R HN 0.112 nan 8.270 nan 0.000 0.446 140 V N 0.720 120.532 119.914 -0.170 0.000 2.407 140 V HA -0.143 3.935 4.120 -0.070 0.000 0.245 140 V C 2.077 178.138 176.094 -0.056 0.000 1.041 140 V CA 1.449 63.690 62.300 -0.099 0.000 1.040 140 V CB -0.218 31.553 31.823 -0.087 0.000 0.671 140 V HN 0.251 nan 8.190 nan 0.000 0.455 141 I N 0.076 120.620 120.570 -0.043 0.000 2.546 141 I HA -0.153 3.975 4.170 -0.070 0.000 0.255 141 I C 2.082 178.290 176.117 0.152 0.000 1.163 141 I CA 0.957 62.275 61.300 0.030 0.000 1.457 141 I CB -0.434 37.600 38.000 0.057 0.000 1.092 141 I HN 0.274 nan 8.210 nan 0.000 0.434 142 D N 1.194 121.649 120.400 0.092 0.000 2.228 142 D HA -0.159 4.439 4.640 -0.070 0.000 0.203 142 D C 2.307 178.704 176.300 0.162 0.000 0.988 142 D CA 1.169 55.256 54.000 0.145 0.000 0.864 142 D CB -0.155 40.666 40.800 0.036 0.000 0.928 142 D HN 0.330 nan 8.370 nan 0.000 0.469 143 L N 0.373 121.637 121.223 0.068 0.000 2.127 143 L HA -0.161 4.137 4.340 -0.070 0.000 0.211 143 L C 2.323 179.196 176.870 0.005 0.000 1.089 143 L CA 1.077 55.932 54.840 0.025 0.000 0.757 143 L CB -0.393 41.656 42.059 -0.016 0.000 0.899 143 L HN -0.017 nan 8.230 nan 0.000 0.434 144 A N -1.111 121.699 122.820 -0.017 0.000 2.209 144 A HA -0.046 4.232 4.320 -0.070 0.000 0.212 144 A C 1.321 178.673 177.584 -0.386 0.000 1.158 144 A CA 0.839 52.741 52.037 -0.226 0.000 0.742 144 A CB -0.438 18.340 19.000 -0.371 0.000 0.790 144 A HN 0.404 nan 8.150 nan 0.000 0.472 145 F N 0.342 120.304 119.950 0.020 0.000 2.735 145 F HA 0.163 4.648 4.527 -0.070 0.000 0.304 145 F C 1.225 177.053 175.800 0.046 0.000 1.119 145 F CA -0.070 57.970 58.000 0.067 0.000 1.280 145 F CB 0.167 39.223 39.000 0.094 0.000 0.994 145 F HN 0.144 nan 8.300 nan 0.000 0.520 146 S N -0.268 115.502 115.700 0.116 0.000 2.584 146 S HA 0.100 4.528 4.470 -0.070 0.000 0.270 146 S C 1.600 176.222 174.600 0.036 0.000 1.346 146 S CA -0.636 57.604 58.200 0.066 0.000 1.018 146 S CB 1.193 64.402 63.200 0.015 0.000 0.899 146 S HN 0.372 nan 8.310 nan 0.000 0.542 147 R N 1.875 122.382 120.500 0.012 0.000 2.103 147 R HA -0.160 4.138 4.340 -0.070 0.000 0.242 147 R C 2.368 178.600 176.300 -0.113 0.000 1.142 147 R CA 2.570 58.642 56.100 -0.046 0.000 0.960 147 R CB -1.627 28.637 30.300 -0.060 0.000 0.858 147 R HN 0.890 nan 8.270 nan 0.000 0.439 148 S N -0.810 114.835 115.700 -0.092 0.000 2.382 148 S HA -0.096 4.333 4.470 -0.070 0.000 0.228 148 S C 2.052 176.584 174.600 -0.113 0.000 1.027 148 S CA 1.279 59.412 58.200 -0.111 0.000 0.991 148 S CB -0.506 62.645 63.200 -0.082 0.000 0.823 148 S HN 0.395 nan 8.310 nan 0.000 0.469 149 S N 2.535 118.180 115.700 -0.092 0.000 2.368 149 S HA 0.078 4.506 4.470 -0.070 0.000 0.225 149 S C 1.876 176.398 174.600 -0.129 0.000 1.030 149 S CA 1.462 59.595 58.200 -0.113 0.000 0.999 149 S CB -0.671 62.456 63.200 -0.121 0.000 0.844 149 S HN 0.466 nan 8.310 nan 0.000 0.459 150 L N 1.209 122.381 121.223 -0.084 0.000 2.046 150 L HA -0.080 4.218 4.340 -0.070 0.000 0.208 150 L C 2.357 179.141 176.870 -0.144 0.000 1.077 150 L CA 0.989 55.790 54.840 -0.065 0.000 0.747 150 L CB -0.907 41.196 42.059 0.073 0.000 0.896 150 L HN 0.225 nan 8.230 nan 0.000 0.432 151 V N -0.710 119.090 119.914 -0.192 0.000 2.407 151 V HA -0.238 3.840 4.120 -0.070 0.000 0.248 151 V C 2.467 178.468 176.094 -0.156 0.000 1.055 151 V CA 1.871 64.044 62.300 -0.211 0.000 1.049 151 V CB -0.463 31.172 31.823 -0.312 0.000 0.662 151 V HN 0.388 nan 8.190 nan 0.000 0.455 152 S N -0.022 115.579 115.700 -0.165 0.000 2.500 152 S HA 0.022 4.450 4.470 -0.070 0.000 0.239 152 S C 1.647 176.113 174.600 -0.224 0.000 0.989 152 S CA 1.006 59.113 58.200 -0.154 0.000 0.951 152 S CB -0.239 62.878 63.200 -0.137 0.000 0.759 152 S HN 0.510 nan 8.310 nan 0.000 0.523 153 L N 0.446 121.450 121.223 -0.364 0.000 2.567 153 L HA 0.165 4.463 4.340 -0.070 0.000 0.225 153 L C 1.957 178.288 176.870 -0.899 0.000 1.119 153 L CA 0.136 54.566 54.840 -0.684 0.000 0.871 153 L CB -0.340 41.130 42.059 -0.983 0.000 1.036 153 L HN 0.312 nan 8.230 nan 0.000 0.459 154 M N -0.176 119.148 119.600 -0.459 0.000 2.267 154 M HA -0.159 4.279 4.480 -0.070 0.000 0.263 154 M C 2.049 178.276 176.300 -0.122 0.000 1.063 154 M CA 1.478 56.638 55.300 -0.233 0.000 1.090 154 M CB -0.665 31.949 32.600 0.023 0.000 1.392 154 M HN 0.277 nan 8.290 nan 0.000 0.422 155 E N -0.474 119.708 120.200 -0.030 0.000 2.077 155 E HA -0.126 4.182 4.350 -0.070 0.000 0.193 155 E C 1.980 178.587 176.600 0.013 0.000 0.989 155 E CA 1.608 58.079 56.400 0.119 0.000 0.800 155 E CB -0.652 29.084 29.700 0.061 0.000 0.746 155 E HN 0.462 nan 8.360 nan 0.000 0.452 156 T N 1.450 115.923 114.554 -0.134 0.000 2.777 156 T HA -0.086 4.222 4.350 -0.070 0.000 0.266 156 T C 1.639 176.378 174.700 0.065 0.000 1.040 156 T CA 0.960 63.014 62.100 -0.076 0.000 1.141 156 T CB -0.248 68.526 68.868 -0.156 0.000 0.868 156 T HN 0.032 nan 8.240 nan 0.000 0.444 157 F N 2.197 122.109 119.950 -0.064 0.000 2.134 157 F HA 0.008 4.495 4.527 -0.068 0.000 0.299 157 F C 2.428 178.186 175.800 -0.070 0.000 1.097 157 F CA 0.000 57.954 58.000 -0.076 0.000 1.264 157 F CB -1.215 37.716 39.000 -0.115 0.000 1.001 157 F HN 0.164 nan 8.300 nan 0.000 0.479 158 N N 0.398 119.138 118.700 0.067 0.000 2.120 158 N HA -0.201 4.497 4.740 -0.070 0.000 0.188 158 N C 1.952 177.490 175.510 0.047 0.000 1.024 158 N CA 1.422 54.448 53.050 -0.040 0.000 0.852 158 N CB -0.314 38.000 38.487 -0.288 0.000 1.003 158 N HN 0.304 nan 8.380 nan 0.000 0.424 159 E N 1.540 121.790 120.200 0.084 0.000 2.058 159 E HA -0.144 4.164 4.350 -0.070 0.000 0.194 159 E C 1.561 178.210 176.600 0.082 0.000 0.997 159 E CA 1.497 57.950 56.400 0.088 0.000 0.801 159 E CB 0.068 29.815 29.700 0.078 0.000 0.746 159 E HN 0.042 nan 8.360 nan 0.000 0.450 160 K N 0.082 120.539 120.400 0.095 0.000 2.167 160 K HA 0.107 4.385 4.320 -0.070 0.000 0.203 160 K C 2.068 178.720 176.600 0.087 0.000 1.052 160 K CA 1.016 57.361 56.287 0.097 0.000 0.956 160 K CB -0.506 32.066 32.500 0.121 0.000 0.735 160 K HN 0.249 nan 8.250 nan 0.000 0.451 161 A N 1.537 124.405 122.820 0.080 0.000 1.902 161 A HA -0.199 4.079 4.320 -0.070 0.000 0.217 161 A C 2.212 179.833 177.584 0.061 0.000 1.181 161 A CA 1.918 53.992 52.037 0.061 0.000 0.623 161 A CB -0.371 18.652 19.000 0.039 0.000 0.818 161 A HN 0.329 nan 8.150 nan 0.000 0.443 162 E N 0.022 120.258 120.200 0.060 0.000 2.110 162 E HA -0.241 4.067 4.350 -0.070 0.000 0.193 162 E C 2.112 178.750 176.600 0.064 0.000 0.988 162 E CA 1.823 58.260 56.400 0.061 0.000 0.804 162 E CB -0.378 29.362 29.700 0.066 0.000 0.745 162 E HN 0.710 nan 8.360 nan 0.000 0.458 163 Q N -0.427 119.413 119.800 0.066 0.000 2.084 163 Q HA -0.170 4.129 4.340 -0.070 0.000 0.202 163 Q C 2.217 178.259 176.000 0.070 0.000 0.978 163 Q CA 1.598 57.439 55.803 0.064 0.000 0.844 163 Q CB -0.261 28.516 28.738 0.065 0.000 0.898 163 Q HN 0.415 nan 8.270 nan 0.000 0.426 164 L N 0.119 121.390 121.223 0.079 0.000 2.012 164 L HA -0.161 4.137 4.340 -0.070 0.000 0.210 164 L C 2.154 179.074 176.870 0.083 0.000 1.073 164 L CA 1.631 56.524 54.840 0.088 0.000 0.748 164 L CB -0.733 41.380 42.059 0.091 0.000 0.891 164 L HN 0.107 nan 8.230 nan 0.000 0.431 165 V N -0.088 119.872 119.914 0.077 0.000 2.407 165 V HA -0.272 3.806 4.120 -0.070 0.000 0.248 165 V C 2.538 178.664 176.094 0.054 0.000 1.055 165 V CA 2.055 64.398 62.300 0.072 0.000 1.049 165 V CB -0.654 31.212 31.823 0.071 0.000 0.662 165 V HN 0.534 nan 8.190 nan 0.000 0.455 166 E N -0.184 120.047 120.200 0.053 0.000 2.106 166 E HA -0.175 4.133 4.350 -0.070 0.000 0.192 166 E C 2.154 178.777 176.600 0.039 0.000 0.984 166 E CA 1.336 57.761 56.400 0.043 0.000 0.806 166 E CB -0.170 29.556 29.700 0.043 0.000 0.750 166 E HN 0.561 nan 8.360 nan 0.000 0.458 167 I N 0.911 121.511 120.570 0.049 0.000 2.252 167 I HA -0.271 3.857 4.170 -0.070 0.000 0.245 167 I C 2.246 178.389 176.117 0.042 0.000 1.102 167 I CA 0.976 62.305 61.300 0.049 0.000 1.385 167 I CB -0.136 37.904 38.000 0.066 0.000 1.064 167 I HN 0.103 nan 8.210 nan 0.000 0.414 168 L N 0.146 121.398 121.223 0.048 0.000 2.083 168 L HA -0.205 4.093 4.340 -0.070 0.000 0.209 168 L C 2.422 179.288 176.870 -0.007 0.000 1.083 168 L CA 1.395 56.253 54.840 0.029 0.000 0.752 168 L CB -0.617 41.469 42.059 0.045 0.000 0.899 168 L HN 0.260 nan 8.230 nan 0.000 0.433 169 E N 0.200 120.398 120.200 -0.002 0.000 2.153 169 E HA -0.212 4.096 4.350 -0.070 0.000 0.194 169 E C 2.217 178.811 176.600 -0.011 0.000 0.988 169 E CA 1.091 57.482 56.400 -0.016 0.000 0.811 169 E CB -0.115 29.586 29.700 0.001 0.000 0.746 169 E HN 0.502 nan 8.360 nan 0.000 0.466 170 A N 0.942 123.764 122.820 0.003 0.000 2.119 170 A HA -0.117 4.161 4.320 -0.070 0.000 0.217 170 A C 1.633 179.218 177.584 0.001 0.000 1.153 170 A CA 0.950 52.990 52.037 0.005 0.000 0.692 170 A CB 0.017 19.025 19.000 0.014 0.000 0.799 170 A HN 0.029 nan 8.150 nan 0.000 0.458 171 K N -0.441 119.958 120.400 -0.003 0.000 2.358 171 K HA 0.318 4.596 4.320 -0.070 0.000 0.200 171 K C 0.434 177.019 176.600 -0.025 0.000 1.030 171 K CA 0.398 56.681 56.287 -0.005 0.000 1.097 171 K CB 0.516 33.020 32.500 0.007 0.000 0.862 171 K HN 0.282 nan 8.250 nan 0.000 0.534 172 A N 2.842 125.638 122.820 -0.041 0.000 3.056 172 A HA 0.032 4.311 4.320 -0.070 0.000 0.274 172 A C 0.128 177.681 177.584 -0.053 0.000 1.661 172 A CA -0.255 51.740 52.037 -0.069 0.000 1.363 172 A CB -0.485 18.456 19.000 -0.098 0.000 1.139 172 A HN 0.267 nan 8.150 nan 0.000 0.598 173 D N -0.134 120.242 120.400 -0.040 0.000 2.363 173 D HA 0.224 4.822 4.640 -0.070 0.000 0.214 173 D C 1.103 177.385 176.300 -0.030 0.000 1.093 173 D CA 0.465 54.448 54.000 -0.029 0.000 0.837 173 D CB -0.282 40.507 40.800 -0.018 0.000 0.948 173 D HN 0.769 nan 8.370 nan 0.000 0.507 174 G N 1.065 109.841 108.800 -0.040 0.000 2.168 174 G HA2 -0.394 3.524 3.960 -0.070 0.000 0.263 174 G HA3 -0.394 3.524 3.960 -0.070 0.000 0.263 174 G C 0.779 175.666 174.900 -0.022 0.000 0.977 174 G CA 1.042 46.121 45.100 -0.035 0.000 0.659 174 G HN 0.618 nan 8.290 nan 0.000 0.533 175 Q N -2.660 117.129 119.800 -0.018 0.000 2.106 175 Q HA 0.197 4.495 4.340 -0.070 0.000 0.230 175 Q C 0.356 176.352 176.000 -0.007 0.000 0.720 175 Q CA 0.478 56.275 55.803 -0.010 0.000 0.899 175 Q CB 0.243 28.976 28.738 -0.008 0.000 1.232 175 Q HN 0.296 nan 8.270 nan 0.000 0.461 176 T N 5.528 120.077 114.554 -0.008 0.000 2.761 176 T HA 0.313 4.621 4.350 -0.070 0.000 0.296 176 T C -2.501 172.199 174.700 -0.000 0.000 0.934 176 T CA -1.006 61.093 62.100 -0.003 0.000 1.091 176 T CB 1.124 69.992 68.868 -0.001 0.000 0.896 176 T HN 0.160 nan 8.240 nan 0.000 0.515 177 P HA 0.284 nan 4.420 nan 0.000 0.276 177 P C -1.014 176.292 177.300 0.011 0.000 1.230 177 P CA -0.322 62.780 63.100 0.004 0.000 0.776 177 P CB 0.803 32.501 31.700 -0.003 0.000 0.888 178 V N 2.506 122.431 119.914 0.019 0.000 2.487 178 V HA 0.204 4.282 4.120 -0.070 0.000 0.298 178 V C 0.600 176.704 176.094 0.017 0.000 1.028 178 V CA -0.595 61.723 62.300 0.030 0.000 0.860 178 V CB 1.762 33.616 31.823 0.050 0.000 0.991 178 V HN 0.640 nan 8.190 nan 0.000 0.427 179 S N 5.593 121.291 115.700 -0.002 0.000 2.414 179 S HA 0.176 4.604 4.470 -0.070 0.000 0.290 179 S C 1.259 175.822 174.600 -0.061 0.000 1.160 179 S CA -0.580 57.593 58.200 -0.045 0.000 1.069 179 S CB 0.171 63.333 63.200 -0.063 0.000 1.012 179 S HN 0.594 nan 8.310 nan 0.000 0.510 180 M N 3.748 123.311 119.600 -0.062 0.000 2.296 180 M HA -0.055 4.383 4.480 -0.070 0.000 0.265 180 M C 2.091 178.303 176.300 -0.147 0.000 1.064 180 M CA 1.213 56.466 55.300 -0.078 0.000 1.109 180 M CB -1.382 31.162 32.600 -0.093 0.000 1.396 180 M HN 0.819 nan 8.290 nan 0.000 0.430 181 Q N 1.235 120.930 119.800 -0.175 0.000 2.061 181 Q HA -0.180 4.119 4.340 -0.070 0.000 0.204 181 Q C 1.356 177.208 176.000 -0.248 0.000 0.984 181 Q CA 2.042 57.720 55.803 -0.209 0.000 0.846 181 Q CB -0.134 28.477 28.738 -0.213 0.000 0.902 181 Q HN 0.385 nan 8.270 nan 0.000 0.421 182 D N -0.731 119.498 120.400 -0.285 0.000 2.117 182 D HA -0.128 4.470 4.640 -0.070 0.000 0.198 182 D C 1.756 177.585 176.300 -0.785 0.000 0.982 182 D CA 1.146 54.815 54.000 -0.553 0.000 0.828 182 D CB -0.122 40.416 40.800 -0.435 0.000 0.967 182 D HN 0.314 nan 8.370 nan 0.000 0.464 183 M N 0.122 119.513 119.600 -0.349 0.000 2.159 183 M HA -0.058 4.380 4.480 -0.070 0.000 0.263 183 M C 2.330 178.572 176.300 -0.097 0.000 1.063 183 M CA 0.874 56.094 55.300 -0.134 0.000 1.110 183 M CB -0.843 31.769 32.600 0.020 0.000 1.374 183 M HN 0.061 nan 8.290 nan 0.000 0.411 184 L N -1.085 120.061 121.223 -0.129 0.000 2.179 184 L HA -0.120 4.178 4.340 -0.070 0.000 0.208 184 L C 2.424 179.266 176.870 -0.047 0.000 1.096 184 L CA 0.916 55.714 54.840 -0.070 0.000 0.779 184 L CB -0.921 41.081 42.059 -0.096 0.000 0.922 184 L HN 0.250 nan 8.230 nan 0.000 0.443 185 T N -1.119 113.358 114.554 -0.129 0.000 2.708 185 T HA -0.179 4.129 4.350 -0.070 0.000 0.266 185 T C 1.759 176.520 174.700 0.102 0.000 1.037 185 T CA 1.401 63.489 62.100 -0.021 0.000 1.146 185 T CB -0.255 68.543 68.868 -0.117 0.000 0.865 185 T HN 0.168 nan 8.240 nan 0.000 0.435 186 Y N 1.896 122.238 120.300 0.070 0.000 2.181 186 Y HA -0.095 4.415 4.550 -0.067 0.000 0.288 186 Y C 2.956 178.891 175.900 0.058 0.000 1.146 186 Y CA 0.466 58.600 58.100 0.057 0.000 1.164 186 Y CB -1.678 36.813 38.460 0.052 0.000 0.982 186 Y HN 0.200 nan 8.280 nan 0.000 0.515 187 T N 0.077 114.755 114.554 0.207 0.000 2.708 187 T HA -0.163 4.145 4.350 -0.070 0.000 0.266 187 T C 2.267 177.049 174.700 0.138 0.000 1.037 187 T CA 1.494 63.681 62.100 0.146 0.000 1.146 187 T CB -0.654 68.274 68.868 0.099 0.000 0.865 187 T HN 0.407 nan 8.240 nan 0.000 0.435 188 A N 1.195 124.098 122.820 0.138 0.000 1.933 188 A HA -0.043 4.236 4.320 -0.070 0.000 0.218 188 A C 2.260 179.953 177.584 0.181 0.000 1.175 188 A CA 1.845 53.984 52.037 0.171 0.000 0.628 188 A CB -0.640 18.472 19.000 0.187 0.000 0.814 188 A HN 0.450 nan 8.150 nan 0.000 0.444 189 M N 0.097 119.758 119.600 0.100 0.000 2.099 189 M HA -0.113 4.326 4.480 -0.070 0.000 0.262 189 M C 1.161 177.479 176.300 0.030 0.000 1.067 189 M CA 2.219 57.445 55.300 -0.124 0.000 1.124 189 M CB -0.412 32.047 32.600 -0.234 0.000 1.353 189 M HN 0.304 nan 8.290 nan 0.000 0.410 190 D N 0.211 120.672 120.400 0.101 0.000 2.144 190 D HA -0.127 4.471 4.640 -0.070 0.000 0.199 190 D C 2.071 178.457 176.300 0.143 0.000 0.984 190 D CA 1.575 55.645 54.000 0.116 0.000 0.834 190 D CB -0.395 40.471 40.800 0.111 0.000 0.955 190 D HN 0.462 nan 8.370 nan 0.000 0.465 191 I N 0.586 121.262 120.570 0.177 0.000 2.179 191 I HA -0.216 3.912 4.170 -0.070 0.000 0.242 191 I C 2.401 178.702 176.117 0.306 0.000 1.088 191 I CA 0.623 62.073 61.300 0.249 0.000 1.357 191 I CB -0.088 38.083 38.000 0.284 0.000 1.051 191 I HN 0.093 nan 8.210 nan 0.000 0.409 192 L N 1.052 122.455 121.223 0.301 0.000 2.027 192 L HA -0.164 4.134 4.340 -0.070 0.000 0.206 192 L C 2.702 179.738 176.870 0.277 0.000 1.074 192 L CA 2.316 57.346 54.840 0.316 0.000 0.745 192 L CB -1.039 41.150 42.059 0.218 0.000 0.898 192 L HN 0.231 nan 8.230 nan 0.000 0.433 193 A N 0.122 123.107 122.820 0.275 0.000 1.940 193 A HA -0.275 4.004 4.320 -0.070 0.000 0.219 193 A C 2.287 180.004 177.584 0.221 0.000 1.176 193 A CA 2.122 54.399 52.037 0.400 0.000 0.631 193 A CB -0.421 18.763 19.000 0.307 0.000 0.814 193 A HN 0.456 nan 8.150 nan 0.000 0.446 194 K N -0.084 120.397 120.400 0.135 0.000 2.021 194 K HA 0.210 4.488 4.320 -0.070 0.000 0.205 194 K C 2.047 178.675 176.600 0.046 0.000 1.047 194 K CA 1.539 57.862 56.287 0.061 0.000 0.943 194 K CB -0.689 31.841 32.500 0.050 0.000 0.725 194 K HN 0.240 nan 8.250 nan 0.000 0.439 195 A N 0.503 123.375 122.820 0.086 0.000 1.902 195 A HA -0.011 4.267 4.320 -0.070 0.000 0.217 195 A C 2.334 179.907 177.584 -0.017 0.000 1.181 195 A CA 2.155 54.223 52.037 0.051 0.000 0.623 195 A CB -0.964 18.144 19.000 0.179 0.000 0.818 195 A HN 0.442 nan 8.150 nan 0.000 0.443 196 A N -2.159 120.610 122.820 -0.085 0.000 1.943 196 A HA 0.364 4.642 4.320 -0.070 0.000 0.213 196 A C 1.527 178.748 177.584 -0.605 0.000 1.181 196 A CA 1.009 52.767 52.037 -0.465 0.000 0.653 196 A CB -0.236 18.291 19.000 -0.788 0.000 0.833 196 A HN 0.493 nan 8.150 nan 0.000 0.451 197 F N -1.423 118.604 119.950 0.129 0.000 2.746 197 F HA 0.380 4.865 4.527 -0.070 0.000 0.320 197 F C 1.620 177.414 175.800 -0.009 0.000 1.097 197 F CA 0.338 58.422 58.000 0.140 0.000 1.195 197 F CB 0.624 39.846 39.000 0.369 0.000 1.056 197 F HN 0.294 nan 8.300 nan 0.000 0.562 198 G N 1.278 110.115 108.800 0.061 0.000 2.225 198 G HA2 -0.275 3.643 3.960 -0.070 0.000 0.267 198 G HA3 -0.275 3.643 3.960 -0.070 0.000 0.267 198 G C 0.065 174.907 174.900 -0.098 0.000 1.024 198 G CA 0.135 45.224 45.100 -0.018 0.000 0.784 198 G HN 0.116 nan 8.290 nan 0.000 0.507 199 M N -0.230 119.266 119.600 -0.172 0.000 2.578 199 M HA 0.492 4.931 4.480 -0.070 0.000 0.321 199 M C -0.149 176.025 176.300 -0.210 0.000 1.182 199 M CA -0.840 54.235 55.300 -0.375 0.000 0.965 199 M CB 1.711 33.675 32.600 -1.060 0.000 1.694 199 M HN 0.013 nan 8.290 nan 0.000 0.461 200 E N 1.758 121.858 120.200 -0.168 0.000 2.102 200 E HA 0.266 4.574 4.350 -0.070 0.000 0.263 200 E C 0.606 177.201 176.600 -0.009 0.000 0.894 200 E CA -0.009 56.359 56.400 -0.054 0.000 0.746 200 E CB 1.102 30.782 29.700 -0.034 0.000 1.129 200 E HN 0.710 nan 8.360 nan 0.000 0.416 201 T N -1.783 112.808 114.554 0.062 0.000 3.014 201 T HA -0.069 4.239 4.350 -0.070 0.000 0.263 201 T C 0.964 175.716 174.700 0.087 0.000 1.078 201 T CA 0.157 62.343 62.100 0.144 0.000 1.135 201 T CB -0.006 69.004 68.868 0.236 0.000 0.895 201 T HN 0.317 nan 8.240 nan 0.000 0.480 202 S N 0.843 116.576 115.700 0.055 0.000 3.581 202 S HA -0.196 4.232 4.470 -0.070 0.000 0.354 202 S C 1.000 175.593 174.600 -0.012 0.000 1.059 202 S CA 0.807 59.023 58.200 0.026 0.000 1.060 202 S CB -2.098 61.113 63.200 0.018 0.000 0.908 202 S HN 0.601 nan 8.310 nan 0.000 0.475 203 M N -0.407 119.184 119.600 -0.015 0.000 2.279 203 M HA -0.051 4.387 4.480 -0.070 0.000 0.264 203 M C 1.910 178.066 176.300 -0.239 0.000 1.062 203 M CA 1.450 56.651 55.300 -0.165 0.000 1.099 203 M CB -0.341 32.197 32.600 -0.104 0.000 1.394 203 M HN 0.477 nan 8.290 nan 0.000 0.426 204 L N -0.138 121.064 121.223 -0.035 0.000 2.362 204 L HA -0.123 4.175 4.340 -0.070 0.000 0.219 204 L C 1.736 178.597 176.870 -0.015 0.000 1.134 204 L CA 0.632 55.487 54.840 0.027 0.000 0.807 204 L CB -0.223 41.886 42.059 0.083 0.000 0.927 204 L HN 0.345 nan 8.230 nan 0.000 0.447 205 L N -0.851 120.348 121.223 -0.039 0.000 2.628 205 L HA 0.237 4.535 4.340 -0.070 0.000 0.229 205 L C 1.374 178.210 176.870 -0.057 0.000 1.137 205 L CA 0.412 55.235 54.840 -0.028 0.000 0.909 205 L CB -0.095 41.958 42.059 -0.009 0.000 1.137 205 L HN 0.389 nan 8.230 nan 0.000 0.470 206 G N 0.153 108.875 108.800 -0.129 0.000 2.157 206 G HA2 -0.268 3.650 3.960 -0.070 0.000 0.248 206 G HA3 -0.268 3.650 3.960 -0.070 0.000 0.248 206 G C 0.407 175.235 174.900 -0.120 0.000 0.979 206 G CA 0.105 45.115 45.100 -0.150 0.000 0.650 206 G HN 0.493 nan 8.290 nan 0.000 0.529 207 A N -0.794 121.970 122.820 -0.094 0.000 2.272 207 A HA 0.669 4.948 4.320 -0.070 0.000 0.275 207 A C 1.316 178.882 177.584 -0.030 0.000 1.096 207 A CA 1.079 53.094 52.037 -0.036 0.000 0.822 207 A CB 0.186 19.187 19.000 0.001 0.000 1.088 207 A HN 1.198 nan 8.150 nan 0.000 0.495 208 Q N -1.038 118.783 119.800 0.035 0.000 2.475 208 Q HA -0.169 4.129 4.340 -0.070 0.000 0.280 208 Q C 0.801 176.840 176.000 0.065 0.000 1.234 208 Q CA 1.017 56.875 55.803 0.091 0.000 0.873 208 Q CB -1.308 27.520 28.738 0.149 0.000 1.256 208 Q HN 0.817 nan 8.270 nan 0.000 0.475 209 K N -0.863 119.549 120.400 0.020 0.000 2.097 209 K HA -0.086 4.193 4.320 -0.070 0.000 0.206 209 K C -0.683 175.929 176.600 0.020 0.000 1.049 209 K CA 1.300 57.596 56.287 0.016 0.000 0.933 209 K CB -0.691 31.809 32.500 0.000 0.000 0.717 209 K HN 0.301 nan 8.250 nan 0.000 0.442 210 P HA -0.129 nan 4.420 nan 0.000 0.217 210 P C 1.520 178.733 177.300 -0.146 0.000 1.150 210 P CA 0.705 63.735 63.100 -0.115 0.000 0.832 210 P CB 0.067 31.694 31.700 -0.121 0.000 0.787 211 L N 0.047 121.319 121.223 0.082 0.000 2.056 211 L HA -0.126 4.172 4.340 -0.070 0.000 0.207 211 L C 2.271 179.252 176.870 0.186 0.000 1.078 211 L CA 2.346 57.328 54.840 0.235 0.000 0.749 211 L CB -1.577 40.695 42.059 0.356 0.000 0.901 211 L HN -0.011 nan 8.230 nan 0.000 0.433 212 S N -1.747 114.057 115.700 0.173 0.000 2.382 212 S HA -0.212 4.216 4.470 -0.070 0.000 0.228 212 S C 1.938 176.625 174.600 0.145 0.000 1.027 212 S CA 0.923 59.247 58.200 0.206 0.000 0.991 212 S CB -0.606 62.752 63.200 0.262 0.000 0.823 212 S HN 0.568 nan 8.310 nan 0.000 0.469 213 Q N 1.246 121.087 119.800 0.068 0.000 2.079 213 Q HA 0.115 4.413 4.340 -0.070 0.000 0.200 213 Q C 2.637 178.636 176.000 -0.003 0.000 0.974 213 Q CA 1.554 57.370 55.803 0.022 0.000 0.840 213 Q CB -0.900 27.822 28.738 -0.027 0.000 0.898 213 Q HN 0.735 nan 8.270 nan 0.000 0.430 214 A N 0.219 123.006 122.820 -0.056 0.000 1.902 214 A HA -0.139 4.140 4.320 -0.070 0.000 0.217 214 A C 2.418 180.039 177.584 0.062 0.000 1.181 214 A CA 1.591 53.596 52.037 -0.055 0.000 0.623 214 A CB -0.715 18.204 19.000 -0.134 0.000 0.818 214 A HN 0.213 nan 8.150 nan 0.000 0.443 215 V N 0.278 120.275 119.914 0.139 0.000 2.343 215 V HA -0.280 3.798 4.120 -0.070 0.000 0.247 215 V C 2.559 178.740 176.094 0.145 0.000 1.051 215 V CA 2.412 64.832 62.300 0.201 0.000 1.036 215 V CB -0.634 31.392 31.823 0.337 0.000 0.654 215 V HN 0.696 nan 8.190 nan 0.000 0.451 216 K N -0.175 120.296 120.400 0.119 0.000 2.057 216 K HA -0.165 4.113 4.320 -0.070 0.000 0.207 216 K C 2.140 178.778 176.600 0.063 0.000 1.049 216 K CA 1.598 57.934 56.287 0.081 0.000 0.931 216 K CB -0.197 32.342 32.500 0.064 0.000 0.714 216 K HN 0.394 nan 8.250 nan 0.000 0.440 217 L N 1.073 122.328 121.223 0.053 0.000 2.093 217 L HA -0.168 4.130 4.340 -0.070 0.000 0.208 217 L C 2.674 179.587 176.870 0.072 0.000 1.085 217 L CA 1.303 56.172 54.840 0.049 0.000 0.755 217 L CB -0.426 41.649 42.059 0.026 0.000 0.904 217 L HN 0.395 nan 8.230 nan 0.000 0.435 218 M N -1.397 118.251 119.600 0.080 0.000 2.254 218 M HA -0.127 4.312 4.480 -0.070 0.000 0.265 218 M C 2.044 178.397 176.300 0.089 0.000 1.066 218 M CA 1.746 57.101 55.300 0.091 0.000 1.123 218 M CB -0.493 32.161 32.600 0.091 0.000 1.388 218 M HN 0.112 nan 8.290 nan 0.000 0.425 219 L N 0.696 121.974 121.223 0.092 0.000 2.093 219 L HA -0.097 4.201 4.340 -0.070 0.000 0.208 219 L C 2.480 179.381 176.870 0.053 0.000 1.085 219 L CA 1.385 56.275 54.840 0.083 0.000 0.755 219 L CB -0.689 41.419 42.059 0.081 0.000 0.904 219 L HN 0.406 nan 8.230 nan 0.000 0.435 220 E N 0.092 120.324 120.200 0.052 0.000 2.077 220 E HA -0.168 4.140 4.350 -0.070 0.000 0.193 220 E C 2.242 178.874 176.600 0.053 0.000 0.989 220 E CA 1.044 57.470 56.400 0.044 0.000 0.800 220 E CB -0.292 29.436 29.700 0.047 0.000 0.746 220 E HN 0.550 nan 8.360 nan 0.000 0.452 221 G N 1.205 110.054 108.800 0.082 0.000 2.422 221 G HA2 -0.231 3.687 3.960 -0.070 0.000 0.218 221 G HA3 -0.231 3.687 3.960 -0.070 0.000 0.218 221 G C 1.584 176.413 174.900 -0.118 0.000 1.146 221 G CA 0.440 45.604 45.100 0.106 0.000 0.769 221 G HN 0.116 nan 8.290 nan 0.000 0.547 222 I N 0.737 121.256 120.570 -0.086 0.000 2.163 222 I HA -0.200 3.928 4.170 -0.070 0.000 0.243 222 I C 2.992 178.991 176.117 -0.196 0.000 1.085 222 I CA 1.592 62.797 61.300 -0.158 0.000 1.347 222 I CB -0.398 37.564 38.000 -0.063 0.000 1.044 222 I HN 0.103 nan 8.210 nan 0.000 0.408 223 T N 0.454 114.949 114.554 -0.100 0.000 2.777 223 T HA -0.102 4.206 4.350 -0.070 0.000 0.266 223 T C 1.979 176.632 174.700 -0.079 0.000 1.040 223 T CA 1.369 63.419 62.100 -0.083 0.000 1.141 223 T CB -0.225 68.627 68.868 -0.027 0.000 0.868 223 T HN 0.473 nan 8.240 nan 0.000 0.444 224 A N 0.780 123.579 122.820 -0.036 0.000 1.930 224 A HA -0.050 4.228 4.320 -0.070 0.000 0.217 224 A C 2.534 180.124 177.584 0.009 0.000 1.175 224 A CA 1.971 54.038 52.037 0.051 0.000 0.627 224 A CB -0.940 18.171 19.000 0.186 0.000 0.815 224 A HN 0.452 nan 8.150 nan 0.000 0.443 225 S N 0.060 115.585 115.700 -0.291 0.000 2.402 225 S HA -0.170 4.258 4.470 -0.070 0.000 0.229 225 S C 2.083 176.522 174.600 -0.269 0.000 1.021 225 S CA 1.389 59.238 58.200 -0.586 0.000 0.974 225 S CB -0.328 62.047 63.200 -1.375 0.000 0.800 225 S HN 0.756 nan 8.310 nan 0.000 0.484 226 R N -0.453 119.893 120.500 -0.256 0.000 2.280 226 R HA 0.271 4.569 4.340 -0.070 0.000 0.195 226 R C 0.980 177.260 176.300 -0.034 0.000 0.935 226 R CA 0.625 56.595 56.100 -0.218 0.000 1.033 226 R CB -0.183 29.752 30.300 -0.609 0.000 0.964 226 R HN 0.311 nan 8.270 nan 0.000 0.489 227 N N 0.691 119.396 118.700 0.009 0.000 2.360 227 N HA -0.008 4.690 4.740 -0.070 0.000 0.211 227 N C 0.315 175.966 175.510 0.235 0.000 1.147 227 N CA 0.914 53.997 53.050 0.056 0.000 0.866 227 N CB 1.180 39.666 38.487 -0.003 0.000 1.206 227 N HN 0.313 nan 8.380 nan 0.000 0.478 228 T N -1.649 113.013 114.554 0.179 0.000 2.937 228 T HA 0.528 4.836 4.350 -0.070 0.000 0.283 228 T C 0.844 175.651 174.700 0.180 0.000 1.012 228 T CA -0.595 61.613 62.100 0.181 0.000 0.997 228 T CB 1.252 70.194 68.868 0.123 0.000 1.136 228 T HN -0.081 nan 8.240 nan 0.000 0.551 229 L N 1.152 122.471 121.223 0.159 0.000 2.653 229 L HA 0.318 4.616 4.340 -0.070 0.000 0.232 229 L C 2.615 179.545 176.870 0.099 0.000 1.169 229 L CA -0.151 54.809 54.840 0.201 0.000 0.951 229 L CB -0.792 41.413 42.059 0.244 0.000 1.181 229 L HN 0.948 nan 8.230 nan 0.000 0.460 230 A N 1.629 124.484 122.820 0.058 0.000 1.958 230 A HA -0.267 4.012 4.320 -0.070 0.000 0.221 230 A C 2.333 179.808 177.584 -0.182 0.000 1.178 230 A CA 2.121 54.142 52.037 -0.026 0.000 0.642 230 A CB -0.349 18.662 19.000 0.017 0.000 0.816 230 A HN 0.622 nan 8.150 nan 0.000 0.453 231 K N -1.730 118.486 120.400 -0.306 0.000 2.360 231 K HA -0.097 4.181 4.320 -0.070 0.000 0.201 231 K C 0.673 176.905 176.600 -0.612 0.000 1.046 231 K CA 1.552 57.508 56.287 -0.553 0.000 0.940 231 K CB -0.376 31.720 32.500 -0.674 0.000 0.748 231 K HN 0.490 nan 8.250 nan 0.000 0.465 232 F N 0.626 120.573 119.950 -0.005 0.000 2.682 232 F HA 0.287 4.772 4.527 -0.070 0.000 0.308 232 F C 0.077 175.865 175.800 -0.019 0.000 1.093 232 F CA -0.829 57.163 58.000 -0.012 0.000 1.244 232 F CB 0.169 39.166 39.000 -0.005 0.000 1.052 232 F HN -0.181 nan 8.300 nan 0.000 0.573 233 L N 2.332 123.611 121.223 0.093 0.000 2.265 233 L HA 0.329 4.627 4.340 -0.070 0.000 0.288 233 L C -1.434 175.440 176.870 0.006 0.000 1.058 233 L CA -1.578 53.292 54.840 0.050 0.000 0.809 233 L CB 0.579 42.655 42.059 0.029 0.000 1.179 233 L HN -0.203 nan 8.230 nan 0.000 0.429 234 P HA -0.089 nan 4.420 nan 0.000 0.220 234 P C 1.410 178.698 177.300 -0.020 0.000 1.148 234 P CA 0.876 63.973 63.100 -0.005 0.000 0.803 234 P CB 0.330 32.033 31.700 0.004 0.000 0.782 235 G N -0.287 108.504 108.800 -0.014 0.000 2.509 235 G HA2 -0.164 3.754 3.960 -0.070 0.000 0.218 235 G HA3 -0.164 3.754 3.960 -0.070 0.000 0.218 235 G C 1.343 176.222 174.900 -0.036 0.000 1.124 235 G CA 0.488 45.577 45.100 -0.020 0.000 0.776 235 G HN 0.201 nan 8.290 nan 0.000 0.547 236 K N 0.015 120.384 120.400 -0.053 0.000 2.373 236 K HA 0.247 4.526 4.320 -0.070 0.000 0.202 236 K C 1.997 178.516 176.600 -0.135 0.000 1.025 236 K CA -0.330 55.904 56.287 -0.088 0.000 1.115 236 K CB 0.346 32.789 32.500 -0.095 0.000 0.858 236 K HN 0.217 nan 8.250 nan 0.000 0.525 237 R N 1.166 121.601 120.500 -0.108 0.000 2.105 237 R HA -0.114 4.185 4.340 -0.070 0.000 0.239 237 R C 2.188 178.417 176.300 -0.118 0.000 1.135 237 R CA 1.535 57.562 56.100 -0.121 0.000 0.967 237 R CB 0.022 30.275 30.300 -0.079 0.000 0.861 237 R HN 0.104 nan 8.270 nan 0.000 0.442 238 K N 0.539 120.886 120.400 -0.088 0.000 2.026 238 K HA -0.184 4.094 4.320 -0.070 0.000 0.208 238 K C 2.117 178.663 176.600 -0.089 0.000 1.048 238 K CA 1.520 57.763 56.287 -0.074 0.000 0.929 238 K CB 0.132 32.601 32.500 -0.053 0.000 0.713 238 K HN 0.104 nan 8.250 nan 0.000 0.439 239 Q N 0.551 120.291 119.800 -0.100 0.000 2.061 239 Q HA -0.197 4.102 4.340 -0.070 0.000 0.204 239 Q C 2.191 178.092 176.000 -0.165 0.000 0.984 239 Q CA 1.177 56.919 55.803 -0.102 0.000 0.846 239 Q CB -0.608 28.078 28.738 -0.086 0.000 0.902 239 Q HN 0.251 nan 8.270 nan 0.000 0.421 240 L N 1.074 122.114 121.223 -0.304 0.000 2.083 240 L HA -0.097 4.201 4.340 -0.070 0.000 0.209 240 L C 2.740 179.478 176.870 -0.220 0.000 1.083 240 L CA 1.652 56.202 54.840 -0.483 0.000 0.752 240 L CB -0.766 40.879 42.059 -0.691 0.000 0.899 240 L HN 0.224 nan 8.230 nan 0.000 0.433 241 R N -0.079 120.332 120.500 -0.149 0.000 2.073 241 R HA -0.171 4.127 4.340 -0.070 0.000 0.234 241 R C 2.113 178.385 176.300 -0.047 0.000 1.134 241 R CA 1.631 57.683 56.100 -0.080 0.000 0.952 241 R CB -0.102 30.159 30.300 -0.065 0.000 0.850 241 R HN 0.447 nan 8.270 nan 0.000 0.433 242 E N -0.238 119.931 120.200 -0.051 0.000 2.110 242 E HA -0.145 4.163 4.350 -0.070 0.000 0.193 242 E C 2.003 178.602 176.600 -0.003 0.000 0.988 242 E CA 1.329 57.710 56.400 -0.031 0.000 0.804 242 E CB 0.087 29.765 29.700 -0.037 0.000 0.745 242 E HN 0.164 nan 8.360 nan 0.000 0.458 243 V N 1.257 121.184 119.914 0.021 0.000 2.295 243 V HA -0.265 3.813 4.120 -0.070 0.000 0.246 243 V C 2.258 178.409 176.094 0.096 0.000 1.049 243 V CA 1.776 64.134 62.300 0.097 0.000 1.024 243 V CB -0.444 31.526 31.823 0.245 0.000 0.648 243 V HN 0.204 nan 8.190 nan 0.000 0.447 244 R N -0.229 120.320 120.500 0.082 0.000 2.096 244 R HA -0.193 4.105 4.340 -0.070 0.000 0.235 244 R C 2.295 178.624 176.300 0.049 0.000 1.127 244 R CA 1.726 57.870 56.100 0.073 0.000 0.968 244 R CB -0.318 30.013 30.300 0.052 0.000 0.861 244 R HN 0.624 nan 8.270 nan 0.000 0.440 245 E N 0.276 120.494 120.200 0.030 0.000 2.110 245 E HA -0.166 4.143 4.350 -0.070 0.000 0.193 245 E C 2.132 178.765 176.600 0.054 0.000 0.988 245 E CA 1.647 58.066 56.400 0.032 0.000 0.804 245 E CB 0.004 29.706 29.700 0.003 0.000 0.745 245 E HN 0.341 nan 8.360 nan 0.000 0.458 246 S N 0.620 116.338 115.700 0.030 0.000 2.383 246 S HA -0.113 4.315 4.470 -0.070 0.000 0.227 246 S C 2.037 176.694 174.600 0.095 0.000 1.026 246 S CA 0.650 58.869 58.200 0.032 0.000 0.981 246 S CB -0.370 62.833 63.200 0.004 0.000 0.818 246 S HN 0.173 nan 8.310 nan 0.000 0.472 247 I N 1.501 122.114 120.570 0.072 0.000 2.252 247 I HA -0.098 4.030 4.170 -0.070 0.000 0.245 247 I C 3.067 179.206 176.117 0.036 0.000 1.102 247 I CA 1.110 62.440 61.300 0.051 0.000 1.385 247 I CB -0.280 37.752 38.000 0.053 0.000 1.064 247 I HN 0.243 nan 8.210 nan 0.000 0.414 248 R N 0.025 120.554 120.500 0.048 0.000 2.115 248 R HA -0.168 4.130 4.340 -0.070 0.000 0.230 248 R C 2.324 178.635 176.300 0.019 0.000 1.111 248 R CA 1.452 57.563 56.100 0.019 0.000 0.976 248 R CB -0.447 29.868 30.300 0.025 0.000 0.870 248 R HN 0.274 nan 8.270 nan 0.000 0.445 249 F N 1.385 121.283 119.950 -0.087 0.000 2.102 249 F HA -0.211 4.275 4.527 -0.070 0.000 0.298 249 F C 2.027 177.718 175.800 -0.182 0.000 1.105 249 F CA 1.221 59.153 58.000 -0.114 0.000 1.239 249 F CB -0.225 38.725 39.000 -0.083 0.000 0.991 249 F HN -0.071 nan 8.300 nan 0.000 0.474 250 L N 1.007 122.246 121.223 0.027 0.000 2.083 250 L HA -0.138 4.160 4.340 -0.070 0.000 0.209 250 L C 2.390 179.077 176.870 -0.306 0.000 1.083 250 L CA 1.734 56.454 54.840 -0.200 0.000 0.752 250 L CB -0.743 41.234 42.059 -0.135 0.000 0.899 250 L HN 0.067 nan 8.230 nan 0.000 0.433 251 R N -1.231 119.142 120.500 -0.212 0.000 2.115 251 R HA -0.154 4.144 4.340 -0.070 0.000 0.230 251 R C 2.222 178.301 176.300 -0.368 0.000 1.111 251 R CA 1.165 57.127 56.100 -0.231 0.000 0.976 251 R CB -0.267 29.956 30.300 -0.127 0.000 0.870 251 R HN 0.375 nan 8.270 nan 0.000 0.445 252 Q N 0.692 120.272 119.800 -0.367 0.000 2.172 252 Q HA -0.056 4.242 4.340 -0.070 0.000 0.200 252 Q C 1.900 177.558 176.000 -0.570 0.000 0.964 252 Q CA 1.212 56.776 55.803 -0.398 0.000 0.855 252 Q CB 0.034 28.576 28.738 -0.327 0.000 0.918 252 Q HN 0.088 nan 8.270 nan 0.000 0.444 253 V N 0.036 119.494 119.914 -0.760 0.000 2.343 253 V HA -0.218 3.860 4.120 -0.070 0.000 0.247 253 V C 2.142 177.489 176.094 -1.245 0.000 1.051 253 V CA 1.893 63.624 62.300 -0.948 0.000 1.036 253 V CB -1.270 29.927 31.823 -1.043 0.000 0.654 253 V HN 0.591 nan 8.190 nan 0.000 0.451 254 G N -0.289 107.615 108.800 -1.494 0.000 2.440 254 G HA2 -0.245 3.673 3.960 -0.070 0.000 0.218 254 G HA3 -0.245 3.673 3.960 -0.070 0.000 0.218 254 G C 1.736 176.038 174.900 -0.996 0.000 1.154 254 G CA 0.691 44.461 45.100 -2.217 0.000 0.767 254 G HN 0.429 nan 8.290 nan 0.000 0.552 255 R N 0.078 120.203 120.500 -0.625 0.000 2.091 255 R HA -0.085 4.213 4.340 -0.070 0.000 0.238 255 R C 2.273 178.417 176.300 -0.260 0.000 1.136 255 R CA 1.466 57.356 56.100 -0.350 0.000 0.959 255 R CB -0.367 29.778 30.300 -0.258 0.000 0.856 255 R HN 0.400 nan 8.270 nan 0.000 0.437 256 D N -0.211 120.020 120.400 -0.282 0.000 2.117 256 D HA -0.179 4.419 4.640 -0.070 0.000 0.198 256 D C 1.481 177.824 176.300 0.072 0.000 0.982 256 D CA 1.034 54.974 54.000 -0.100 0.000 0.828 256 D CB -0.032 40.719 40.800 -0.081 0.000 0.967 256 D HN 0.148 nan 8.370 nan 0.000 0.464 257 W N 0.323 121.455 121.300 -0.281 0.000 2.436 257 W HA 0.069 4.687 4.660 -0.070 0.000 0.284 257 W C 2.389 178.840 176.519 -0.114 0.000 1.225 257 W CA 0.111 57.355 57.345 -0.168 0.000 1.271 257 W CB -1.024 28.335 29.460 -0.168 0.000 1.114 257 W HN -0.075 nan 8.180 nan 0.000 0.559 258 V N 0.124 120.055 119.914 0.028 0.000 2.358 258 V HA -0.280 3.798 4.120 -0.070 0.000 0.246 258 V C 2.374 178.482 176.094 0.023 0.000 1.047 258 V CA 2.155 64.471 62.300 0.027 0.000 1.035 258 V CB -0.745 31.048 31.823 -0.051 0.000 0.658 258 V HN 0.056 nan 8.190 nan 0.000 0.452 259 Q N 0.435 120.232 119.800 -0.005 0.000 2.084 259 Q HA -0.164 4.134 4.340 -0.070 0.000 0.202 259 Q C 2.274 178.282 176.000 0.013 0.000 0.978 259 Q CA 1.752 57.552 55.803 -0.005 0.000 0.844 259 Q CB -0.297 28.428 28.738 -0.022 0.000 0.898 259 Q HN 0.522 nan 8.270 nan 0.000 0.426 260 R N -0.522 119.997 120.500 0.032 0.000 2.096 260 R HA -0.126 4.172 4.340 -0.070 0.000 0.235 260 R C 2.300 178.613 176.300 0.020 0.000 1.127 260 R CA 1.432 57.545 56.100 0.022 0.000 0.968 260 R CB -0.233 30.077 30.300 0.017 0.000 0.861 260 R HN 0.099 nan 8.270 nan 0.000 0.440 261 R N 1.405 121.931 120.500 0.043 0.000 2.066 261 R HA -0.040 4.258 4.340 -0.070 0.000 0.232 261 R C 1.997 178.312 176.300 0.026 0.000 1.131 261 R CA 1.591 57.717 56.100 0.043 0.000 0.955 261 R CB -0.271 30.078 30.300 0.082 0.000 0.851 261 R HN 0.062 nan 8.270 nan 0.000 0.432 262 R N 0.189 120.704 120.500 0.024 0.000 2.096 262 R HA -0.081 4.217 4.340 -0.070 0.000 0.235 262 R C 2.225 178.528 176.300 0.005 0.000 1.127 262 R CA 1.839 57.947 56.100 0.013 0.000 0.968 262 R CB -0.183 30.123 30.300 0.009 0.000 0.861 262 R HN 0.431 nan 8.270 nan 0.000 0.440 263 E N 0.187 120.389 120.200 0.004 0.000 2.107 263 E HA -0.113 4.195 4.350 -0.070 0.000 0.191 263 E C 2.031 178.630 176.600 -0.002 0.000 0.982 263 E CA 0.902 57.301 56.400 -0.001 0.000 0.809 263 E CB -0.026 29.673 29.700 -0.002 0.000 0.756 263 E HN 0.344 nan 8.360 nan 0.000 0.459 264 A N 1.321 124.141 122.820 -0.001 0.000 1.877 264 A HA -0.167 4.111 4.320 -0.070 0.000 0.216 264 A C 2.193 179.774 177.584 -0.005 0.000 1.186 264 A CA 1.089 53.123 52.037 -0.005 0.000 0.620 264 A CB -0.663 18.333 19.000 -0.006 0.000 0.822 264 A HN 0.122 nan 8.150 nan 0.000 0.443 265 L N -0.599 120.623 121.223 -0.002 0.000 2.046 265 L HA -0.191 4.107 4.340 -0.070 0.000 0.208 265 L C 2.619 179.487 176.870 -0.004 0.000 1.077 265 L CA 1.907 56.745 54.840 -0.003 0.000 0.747 265 L CB -0.402 41.657 42.059 0.000 0.000 0.896 265 L HN 0.471 nan 8.230 nan 0.000 0.432 266 K N 0.591 120.989 120.400 -0.003 0.000 2.147 266 K HA -0.148 4.131 4.320 -0.070 0.000 0.205 266 K C 1.996 178.592 176.600 -0.006 0.000 1.049 266 K CA 1.202 57.486 56.287 -0.004 0.000 0.936 266 K CB 0.079 32.577 32.500 -0.004 0.000 0.722 266 K HN 0.249 nan 8.250 nan 0.000 0.446 267 R N -0.690 119.806 120.500 -0.006 0.000 2.313 267 R HA 0.053 4.351 4.340 -0.070 0.000 0.199 267 R C 0.758 177.054 176.300 -0.008 0.000 0.958 267 R CA 0.544 56.640 56.100 -0.007 0.000 1.047 267 R CB 0.304 30.599 30.300 -0.008 0.000 0.955 267 R HN 0.462 nan 8.270 nan 0.000 0.481 268 G N 1.786 110.581 108.800 -0.008 0.000 2.160 268 G HA2 -0.305 3.613 3.960 -0.070 0.000 0.251 268 G HA3 -0.305 3.613 3.960 -0.070 0.000 0.251 268 G C -0.208 174.685 174.900 -0.011 0.000 1.008 268 G CA 0.041 45.136 45.100 -0.009 0.000 0.724 268 G HN 0.402 nan 8.290 nan 0.000 0.514 269 E N -0.144 120.049 120.200 -0.011 0.000 2.392 269 E HA 0.397 4.705 4.350 -0.070 0.000 0.259 269 E C 0.376 176.967 176.600 -0.015 0.000 1.108 269 E CA -0.448 55.944 56.400 -0.013 0.000 0.916 269 E CB 0.565 30.256 29.700 -0.014 0.000 0.989 269 E HN 0.261 nan 8.360 nan 0.000 0.432 270 E N 0.971 121.160 120.200 -0.017 0.000 2.313 270 E HA 0.183 4.491 4.350 -0.070 0.000 0.276 270 E C -1.518 175.069 176.600 -0.021 0.000 1.031 270 E CA -0.262 56.126 56.400 -0.020 0.000 0.857 270 E CB 0.936 30.623 29.700 -0.022 0.000 1.040 270 E HN 0.119 nan 8.360 nan 0.000 0.408 271 V N 6.888 126.789 119.914 -0.022 0.000 2.509 271 V HA 0.308 4.386 4.120 -0.070 0.000 0.289 271 V C -2.130 173.946 176.094 -0.030 0.000 1.026 271 V CA -1.536 60.750 62.300 -0.023 0.000 0.872 271 V CB 1.323 33.137 31.823 -0.015 0.000 1.017 271 V HN 0.767 nan 8.190 nan 0.000 0.436 272 P HA 0.362 nan 4.420 nan 0.000 0.269 272 P C -0.116 177.152 177.300 -0.053 0.000 1.215 272 P CA 0.002 63.073 63.100 -0.048 0.000 0.780 272 P CB 0.612 32.278 31.700 -0.056 0.000 0.898 273 A N 2.242 125.025 122.820 -0.061 0.000 2.401 273 A HA 0.487 4.766 4.320 -0.070 0.000 0.259 273 A C 0.153 177.678 177.584 -0.098 0.000 1.103 273 A CA -0.005 51.990 52.037 -0.070 0.000 0.789 273 A CB -0.177 18.782 19.000 -0.068 0.000 1.035 273 A HN 0.674 nan 8.150 nan 0.000 0.491 274 D N 0.579 120.911 120.400 -0.113 0.000 2.895 274 D HA 0.291 4.890 4.640 -0.070 0.000 0.320 274 D C 0.604 176.771 176.300 -0.222 0.000 1.249 274 D CA -0.589 53.310 54.000 -0.167 0.000 0.997 274 D CB -0.069 40.645 40.800 -0.144 0.000 1.430 274 D HN 0.190 nan 8.370 nan 0.000 0.558 275 I N -0.419 119.954 120.570 -0.328 0.000 2.226 275 I HA -0.169 3.959 4.170 -0.070 0.000 0.245 275 I C 2.226 178.166 176.117 -0.294 0.000 1.100 275 I CA 0.858 61.908 61.300 -0.417 0.000 1.374 275 I CB -0.223 37.423 38.000 -0.591 0.000 1.057 275 I HN 0.269 nan 8.210 nan 0.000 0.413 276 L N 0.450 121.556 121.223 -0.195 0.000 2.079 276 L HA -0.216 4.082 4.340 -0.070 0.000 0.210 276 L C 2.453 179.335 176.870 0.021 0.000 1.081 276 L CA 2.116 56.983 54.840 0.045 0.000 0.752 276 L CB -0.989 41.216 42.059 0.244 0.000 0.896 276 L HN 0.188 nan 8.230 nan 0.000 0.433 277 T N -0.742 113.793 114.554 -0.031 0.000 2.720 277 T HA -0.188 4.120 4.350 -0.070 0.000 0.268 277 T C 1.795 176.472 174.700 -0.038 0.000 1.037 277 T CA 1.569 63.653 62.100 -0.027 0.000 1.144 277 T CB -0.179 68.659 68.868 -0.049 0.000 0.864 277 T HN 0.383 nan 8.240 nan 0.000 0.444 278 Q N 0.769 120.522 119.800 -0.078 0.000 2.187 278 Q HA 0.116 4.414 4.340 -0.070 0.000 0.199 278 Q C 2.506 178.474 176.000 -0.053 0.000 0.957 278 Q CA 0.710 56.469 55.803 -0.072 0.000 0.857 278 Q CB -0.597 28.086 28.738 -0.091 0.000 0.929 278 Q HN 0.768 nan 8.270 nan 0.000 0.453 279 I N -2.997 117.539 120.570 -0.057 0.000 2.546 279 I HA -0.140 3.988 4.170 -0.070 0.000 0.255 279 I C 1.847 177.992 176.117 0.045 0.000 1.163 279 I CA 0.822 62.125 61.300 0.005 0.000 1.457 279 I CB -0.314 37.717 38.000 0.051 0.000 1.092 279 I HN 0.004 nan 8.210 nan 0.000 0.434 280 L N 1.048 122.297 121.223 0.043 0.000 2.072 280 L HA -0.121 4.178 4.340 -0.070 0.000 0.205 280 L C 2.683 179.564 176.870 0.019 0.000 1.079 280 L CA 1.263 56.129 54.840 0.043 0.000 0.752 280 L CB -0.506 41.579 42.059 0.043 0.000 0.906 280 L HN 0.194 nan 8.230 nan 0.000 0.436 281 K N 0.817 121.219 120.400 0.002 0.000 2.063 281 K HA -0.145 4.134 4.320 -0.070 0.000 0.208 281 K C 1.986 178.580 176.600 -0.010 0.000 1.048 281 K CA 1.621 57.903 56.287 -0.009 0.000 0.928 281 K CB -0.419 32.068 32.500 -0.022 0.000 0.713 281 K HN 0.225 nan 8.250 nan 0.000 0.442 282 A N 0.563 123.377 122.820 -0.010 0.000 2.076 282 A HA -0.118 4.161 4.320 -0.070 0.000 0.220 282 A C 1.448 179.035 177.584 0.004 0.000 1.160 282 A CA 1.662 53.693 52.037 -0.012 0.000 0.653 282 A CB -0.301 18.695 19.000 -0.006 0.000 0.801 282 A HN 0.337 nan 8.150 nan 0.000 0.455 283 E N -0.594 119.616 120.200 0.017 0.000 2.465 283 E HA 0.054 4.362 4.350 -0.070 0.000 0.195 283 E C 1.081 177.690 176.600 0.015 0.000 1.028 283 E CA -0.094 56.320 56.400 0.022 0.000 0.899 283 E CB 0.002 29.724 29.700 0.037 0.000 1.032 283 E HN 0.705 nan 8.360 nan 0.000 0.468 284 E N 0.478 120.682 120.200 0.007 0.000 2.108 284 E HA -0.162 4.146 4.350 -0.070 0.000 0.203 284 E C 0.987 177.591 176.600 0.006 0.000 1.022 284 E CA 1.205 57.608 56.400 0.005 0.000 0.823 284 E CB -0.079 29.620 29.700 -0.001 0.000 0.744 284 E HN 0.082 nan 8.360 nan 0.000 0.456 285 G N 0.083 108.886 108.800 0.006 0.000 2.977 285 G HA2 0.451 4.370 3.960 -0.070 0.000 0.306 285 G HA3 0.451 4.370 3.960 -0.070 0.000 0.306 285 G C -0.929 173.978 174.900 0.012 0.000 0.885 285 G CA 0.255 45.359 45.100 0.007 0.000 1.649 285 G HN 0.225 nan 8.290 nan 0.000 0.514 286 A N 2.274 125.102 122.820 0.012 0.000 2.488 286 A HA 0.562 4.840 4.320 -0.070 0.000 0.298 286 A C 0.907 178.498 177.584 0.012 0.000 1.044 286 A CA -0.607 51.439 52.037 0.015 0.000 0.693 286 A CB 1.272 20.284 19.000 0.020 0.000 1.272 286 A HN 0.373 nan 8.150 nan 0.000 0.402 287 Q N 0.855 120.662 119.800 0.013 0.000 2.096 287 Q HA -0.121 4.177 4.340 -0.070 0.000 0.204 287 Q C 0.156 176.160 176.000 0.008 0.000 0.982 287 Q CA 2.116 57.925 55.803 0.010 0.000 0.850 287 Q CB -0.238 28.508 28.738 0.012 0.000 0.901 287 Q HN 0.939 nan 8.270 nan 0.000 0.422 288 D N -1.458 118.947 120.400 0.010 0.000 2.812 288 D HA 0.134 4.732 4.640 -0.070 0.000 0.318 288 D C -0.535 175.770 176.300 0.008 0.000 1.234 288 D CA -0.615 53.388 54.000 0.005 0.000 0.989 288 D CB 0.054 40.855 40.800 0.003 0.000 1.442 288 D HN -0.329 nan 8.370 nan 0.000 0.537 289 D N -0.797 119.603 120.400 0.001 0.000 2.342 289 D HA 0.072 4.670 4.640 -0.070 0.000 0.221 289 D C 0.946 177.251 176.300 0.008 0.000 1.101 289 D CA 0.052 54.054 54.000 0.003 0.000 0.837 289 D CB 0.466 41.257 40.800 -0.016 0.000 0.938 289 D HN 0.276 nan 8.370 nan 0.000 0.508 290 E N 0.239 120.447 120.200 0.013 0.000 2.150 290 E HA -0.077 4.231 4.350 -0.070 0.000 0.193 290 E C 2.095 178.723 176.600 0.046 0.000 0.985 290 E CA 0.681 57.093 56.400 0.021 0.000 0.814 290 E CB -0.330 29.383 29.700 0.021 0.000 0.752 290 E HN 0.321 nan 8.360 nan 0.000 0.466 291 G N 1.470 110.301 108.800 0.053 0.000 2.402 291 G HA2 -0.221 3.698 3.960 -0.070 0.000 0.216 291 G HA3 -0.221 3.698 3.960 -0.070 0.000 0.216 291 G C 1.640 176.598 174.900 0.096 0.000 1.162 291 G CA 0.753 45.897 45.100 0.074 0.000 0.777 291 G HN 0.265 nan 8.290 nan 0.000 0.539 292 L N 0.518 121.790 121.223 0.082 0.000 2.046 292 L HA 0.077 4.375 4.340 -0.070 0.000 0.208 292 L C 2.612 179.570 176.870 0.147 0.000 1.077 292 L CA 1.465 56.370 54.840 0.109 0.000 0.747 292 L CB -0.448 41.655 42.059 0.074 0.000 0.896 292 L HN 0.199 nan 8.230 nan 0.000 0.432 293 L N -0.661 120.617 121.223 0.093 0.000 2.141 293 L HA -0.169 4.129 4.340 -0.070 0.000 0.209 293 L C 2.188 179.145 176.870 0.145 0.000 1.094 293 L CA 0.959 55.853 54.840 0.090 0.000 0.763 293 L CB -0.821 41.230 42.059 -0.013 0.000 0.908 293 L HN 0.294 nan 8.230 nan 0.000 0.437 294 D N 0.022 120.496 120.400 0.124 0.000 2.117 294 D HA -0.172 4.426 4.640 -0.070 0.000 0.197 294 D C 1.917 178.328 176.300 0.185 0.000 0.987 294 D CA 1.092 55.172 54.000 0.132 0.000 0.829 294 D CB -0.237 40.647 40.800 0.140 0.000 0.961 294 D HN 0.209 nan 8.370 nan 0.000 0.460 295 N N -0.212 118.638 118.700 0.250 0.000 2.331 295 N HA -0.081 4.617 4.740 -0.070 0.000 0.180 295 N C 1.546 177.333 175.510 0.461 0.000 1.019 295 N CA 0.067 53.344 53.050 0.379 0.000 0.881 295 N CB -0.234 38.483 38.487 0.382 0.000 0.972 295 N HN 0.202 nan 8.380 nan 0.000 0.435 296 F N 1.395 121.485 119.950 0.234 0.000 2.075 296 F HA -0.157 4.329 4.527 -0.069 0.000 0.297 296 F C 2.076 177.977 175.800 0.169 0.000 1.113 296 F CA 1.093 59.223 58.000 0.217 0.000 1.218 296 F CB -0.347 38.630 39.000 -0.038 0.000 0.984 296 F HN -0.225 nan 8.300 nan 0.000 0.472 297 V N 0.219 120.164 119.914 0.051 0.000 2.343 297 V HA -0.324 3.754 4.120 -0.070 0.000 0.247 297 V C 2.338 178.279 176.094 -0.256 0.000 1.051 297 V CA 2.413 64.602 62.300 -0.186 0.000 1.036 297 V CB -1.171 30.525 31.823 -0.212 0.000 0.654 297 V HN 0.477 nan 8.190 nan 0.000 0.451 298 T N -0.020 114.453 114.554 -0.136 0.000 2.684 298 T HA -0.183 4.125 4.350 -0.070 0.000 0.267 298 T C 1.665 176.323 174.700 -0.069 0.000 1.036 298 T CA 1.955 63.999 62.100 -0.095 0.000 1.148 298 T CB -0.388 68.545 68.868 0.108 0.000 0.863 298 T HN 0.390 nan 8.240 nan 0.000 0.436 299 F N -0.000 120.025 119.950 0.126 0.000 2.234 299 F HA 0.176 4.662 4.527 -0.069 0.000 0.296 299 F C 1.921 177.842 175.800 0.201 0.000 1.089 299 F CA 0.284 58.382 58.000 0.164 0.000 1.343 299 F CB -0.510 38.608 39.000 0.196 0.000 1.040 299 F HN 0.083 nan 8.300 nan 0.000 0.498 300 F N 0.745 120.768 119.950 0.123 0.000 2.126 300 F HA -0.234 4.252 4.527 -0.069 0.000 0.299 300 F C 2.065 177.976 175.800 0.186 0.000 1.096 300 F CA 1.723 59.745 58.000 0.038 0.000 1.255 300 F CB -0.330 38.357 39.000 -0.522 0.000 0.997 300 F HN -0.129 nan 8.300 nan 0.000 0.479 301 I N -0.435 120.305 120.570 0.283 0.000 2.296 301 I HA -0.149 3.979 4.170 -0.070 0.000 0.242 301 I C 2.640 178.788 176.117 0.052 0.000 1.087 301 I CA 0.980 62.400 61.300 0.200 0.000 1.393 301 I CB -0.964 37.103 38.000 0.112 0.000 1.093 301 I HN 0.135 nan 8.210 nan 0.000 0.421 302 A N 0.910 123.773 122.820 0.071 0.000 1.972 302 A HA -0.092 4.186 4.320 -0.070 0.000 0.219 302 A C 2.258 179.829 177.584 -0.022 0.000 1.169 302 A CA 1.767 53.812 52.037 0.014 0.000 0.635 302 A CB -1.228 17.746 19.000 -0.043 0.000 0.810 302 A HN 0.490 nan 8.150 nan 0.000 0.446 303 G N -1.688 107.121 108.800 0.015 0.000 2.920 303 G HA2 0.057 3.976 3.960 -0.070 0.000 0.208 303 G HA3 0.057 3.976 3.960 -0.070 0.000 0.208 303 G C 1.137 176.100 174.900 0.105 0.000 1.159 303 G CA 1.147 46.251 45.100 0.006 0.000 0.784 303 G HN 0.865 nan 8.290 nan 0.000 0.535 304 H N -0.292 118.780 119.070 0.003 0.000 2.916 304 H HA 0.049 4.563 4.556 -0.069 0.000 0.229 304 H C 1.913 177.262 175.328 0.035 0.000 0.917 304 H CA 0.931 56.992 56.048 0.022 0.000 1.048 304 H CB -0.153 29.585 29.762 -0.040 0.000 1.417 304 H HN 0.387 nan 8.280 nan 0.000 0.445 305 E N 2.129 121.829 120.200 -0.832 0.000 2.152 305 E HA -0.052 4.256 4.350 -0.070 0.000 0.192 305 E C 1.535 178.038 176.600 -0.162 0.000 0.983 305 E CA 2.062 58.131 56.400 -0.552 0.000 0.818 305 E CB -0.415 28.960 29.700 -0.542 0.000 0.758 305 E HN 0.327 nan 8.360 nan 0.000 0.467 306 T N -0.164 114.340 114.554 -0.083 0.000 2.812 306 T HA -0.044 4.264 4.350 -0.070 0.000 0.264 306 T C 2.010 176.755 174.700 0.076 0.000 1.042 306 T CA 1.174 63.280 62.100 0.009 0.000 1.140 306 T CB -0.340 68.533 68.868 0.008 0.000 0.870 306 T HN 0.154 nan 8.240 nan 0.000 0.445 307 S N 1.493 117.249 115.700 0.093 0.000 2.368 307 S HA -0.025 4.403 4.470 -0.070 0.000 0.225 307 S C 2.598 177.264 174.600 0.110 0.000 1.030 307 S CA 0.971 59.266 58.200 0.159 0.000 0.999 307 S CB -0.552 62.745 63.200 0.162 0.000 0.844 307 S HN 0.590 nan 8.310 nan 0.000 0.459 308 A N 2.566 125.417 122.820 0.051 0.000 1.902 308 A HA -0.154 4.124 4.320 -0.070 0.000 0.217 308 A C 1.896 179.458 177.584 -0.036 0.000 1.181 308 A CA 1.629 53.668 52.037 0.003 0.000 0.623 308 A CB -0.655 18.346 19.000 0.002 0.000 0.818 308 A HN 0.455 nan 8.150 nan 0.000 0.443 309 N N -0.815 117.874 118.700 -0.019 0.000 2.188 309 N HA -0.145 4.553 4.740 -0.070 0.000 0.184 309 N C 1.625 177.189 175.510 0.090 0.000 1.018 309 N CA 1.644 54.649 53.050 -0.074 0.000 0.858 309 N CB -0.699 37.768 38.487 -0.033 0.000 0.989 309 N HN 0.770 nan 8.380 nan 0.000 0.426 310 H N 1.016 120.152 119.070 0.111 0.000 2.353 310 H HA 0.073 4.586 4.556 -0.072 0.000 0.300 310 H C 2.007 177.399 175.328 0.107 0.000 1.090 310 H CA 1.327 57.484 56.048 0.181 0.000 1.327 310 H CB -0.487 29.342 29.762 0.111 0.000 1.383 310 H HN 0.102 nan 8.280 nan 0.000 0.508 311 L N -0.367 120.789 121.223 -0.111 0.000 2.046 311 L HA -0.118 4.180 4.340 -0.070 0.000 0.208 311 L C 2.855 179.620 176.870 -0.175 0.000 1.077 311 L CA 1.082 55.793 54.840 -0.214 0.000 0.747 311 L CB -0.648 41.323 42.059 -0.146 0.000 0.896 311 L HN 0.440 nan 8.230 nan 0.000 0.432 312 A N -0.314 122.405 122.820 -0.168 0.000 1.877 312 A HA -0.216 4.063 4.320 -0.070 0.000 0.216 312 A C 2.029 179.478 177.584 -0.226 0.000 1.186 312 A CA 1.456 53.349 52.037 -0.240 0.000 0.620 312 A CB -0.801 18.008 19.000 -0.319 0.000 0.822 312 A HN 0.284 nan 8.150 nan 0.000 0.443 313 F N 0.906 120.742 119.950 -0.190 0.000 2.126 313 F HA -0.150 4.331 4.527 -0.077 0.000 0.299 313 F C 2.771 178.416 175.800 -0.259 0.000 1.096 313 F CA 1.851 59.676 58.000 -0.292 0.000 1.255 313 F CB -1.072 37.794 39.000 -0.223 0.000 0.997 313 F HN 0.164 nan 8.300 nan 0.000 0.479 314 T N -0.631 113.936 114.554 0.022 0.000 2.777 314 T HA -0.121 4.187 4.350 -0.070 0.000 0.266 314 T C 2.300 176.914 174.700 -0.142 0.000 1.040 314 T CA 1.368 63.434 62.100 -0.056 0.000 1.141 314 T CB -0.611 68.184 68.868 -0.121 0.000 0.868 314 T HN 0.030 nan 8.240 nan 0.000 0.444 315 V N 1.793 121.587 119.914 -0.199 0.000 2.343 315 V HA -0.166 3.912 4.120 -0.070 0.000 0.247 315 V C 2.441 178.415 176.094 -0.201 0.000 1.051 315 V CA 1.679 63.811 62.300 -0.280 0.000 1.036 315 V CB -0.615 30.971 31.823 -0.395 0.000 0.654 315 V HN 0.488 nan 8.190 nan 0.000 0.451 316 M N 0.056 119.555 119.600 -0.169 0.000 2.065 316 M HA -0.233 4.205 4.480 -0.070 0.000 0.259 316 M C 2.244 178.561 176.300 0.029 0.000 1.069 316 M CA 2.510 57.742 55.300 -0.114 0.000 1.110 316 M CB -0.164 32.342 32.600 -0.157 0.000 1.328 316 M HN 0.370 nan 8.290 nan 0.000 0.405 317 E N 0.545 120.708 120.200 -0.062 0.000 2.072 317 E HA -0.124 4.185 4.350 -0.070 0.000 0.191 317 E C 1.854 178.346 176.600 -0.179 0.000 0.985 317 E CA 1.384 57.706 56.400 -0.129 0.000 0.801 317 E CB -0.566 28.897 29.700 -0.395 0.000 0.750 317 E HN 0.648 nan 8.360 nan 0.000 0.452 318 L N 0.811 121.929 121.223 -0.175 0.000 2.191 318 L HA -0.158 4.141 4.340 -0.070 0.000 0.212 318 L C 2.405 179.270 176.870 -0.008 0.000 1.103 318 L CA 1.290 56.074 54.840 -0.093 0.000 0.769 318 L CB -0.664 41.356 42.059 -0.066 0.000 0.908 318 L HN 0.243 nan 8.230 nan 0.000 0.438 319 S N 0.832 116.546 115.700 0.023 0.000 2.469 319 S HA -0.200 4.228 4.470 -0.070 0.000 0.238 319 S C 1.690 176.359 174.600 0.114 0.000 0.998 319 S CA 0.891 59.144 58.200 0.089 0.000 0.957 319 S CB -0.339 62.923 63.200 0.104 0.000 0.764 319 S HN 0.671 nan 8.310 nan 0.000 0.514 320 R N -0.248 120.301 120.500 0.082 0.000 2.546 320 R HA 0.344 4.642 4.340 -0.070 0.000 0.320 320 R C -0.238 176.054 176.300 -0.015 0.000 1.021 320 R CA -0.428 55.679 56.100 0.012 0.000 1.088 320 R CB 0.135 30.349 30.300 -0.145 0.000 1.278 320 R HN 0.218 nan 8.270 nan 0.000 0.557 321 Q N 1.519 121.328 119.800 0.015 0.000 2.943 321 Q HA 0.211 4.509 4.340 -0.070 0.000 0.327 321 Q C -2.075 173.971 176.000 0.077 0.000 0.937 321 Q CA -1.874 53.959 55.803 0.051 0.000 0.914 321 Q CB 1.856 30.637 28.738 0.072 0.000 1.339 321 Q HN 0.146 nan 8.270 nan 0.000 0.417 322 P HA -0.175 nan 4.420 nan 0.000 0.216 322 P C 0.480 177.825 177.300 0.076 0.000 1.150 322 P CA 1.282 64.422 63.100 0.067 0.000 0.837 322 P CB 0.650 32.380 31.700 0.050 0.000 0.786 323 E N 0.015 120.261 120.200 0.076 0.000 2.072 323 E HA -0.093 4.216 4.350 -0.070 0.000 0.191 323 E C 2.242 178.909 176.600 0.112 0.000 0.985 323 E CA 0.882 57.327 56.400 0.074 0.000 0.801 323 E CB -1.014 28.724 29.700 0.063 0.000 0.750 323 E HN 0.297 nan 8.360 nan 0.000 0.452 324 I N 0.001 120.673 120.570 0.171 0.000 2.252 324 I HA -0.224 3.904 4.170 -0.070 0.000 0.245 324 I C 2.029 178.304 176.117 0.262 0.000 1.102 324 I CA 0.652 62.122 61.300 0.283 0.000 1.385 324 I CB -0.133 38.068 38.000 0.335 0.000 1.064 324 I HN 0.002 nan 8.210 nan 0.000 0.414 325 V N 1.055 121.074 119.914 0.175 0.000 2.343 325 V HA -0.304 3.774 4.120 -0.070 0.000 0.247 325 V C 2.710 178.880 176.094 0.126 0.000 1.051 325 V CA 1.981 64.367 62.300 0.144 0.000 1.036 325 V CB -0.936 30.954 31.823 0.113 0.000 0.654 325 V HN 0.498 nan 8.190 nan 0.000 0.451 326 A N -0.006 122.874 122.820 0.099 0.000 1.902 326 A HA -0.276 4.003 4.320 -0.070 0.000 0.217 326 A C 2.402 180.021 177.584 0.058 0.000 1.181 326 A CA 2.170 54.247 52.037 0.066 0.000 0.623 326 A CB -0.550 18.475 19.000 0.041 0.000 0.818 326 A HN 0.517 nan 8.150 nan 0.000 0.443 327 R N -0.406 120.127 120.500 0.055 0.000 2.075 327 R HA -0.002 4.296 4.340 -0.070 0.000 0.232 327 R C 1.946 178.305 176.300 0.098 0.000 1.126 327 R CA 1.279 57.371 56.100 -0.013 0.000 0.963 327 R CB -0.391 29.763 30.300 -0.243 0.000 0.858 327 R HN 0.501 nan 8.270 nan 0.000 0.435 328 L N 0.606 121.970 121.223 0.236 0.000 2.046 328 L HA -0.216 4.082 4.340 -0.070 0.000 0.208 328 L C 2.644 179.601 176.870 0.144 0.000 1.077 328 L CA 1.626 56.610 54.840 0.240 0.000 0.747 328 L CB -0.443 41.744 42.059 0.213 0.000 0.896 328 L HN 0.314 nan 8.230 nan 0.000 0.432 329 Q N -0.418 119.452 119.800 0.117 0.000 2.084 329 Q HA -0.187 4.111 4.340 -0.070 0.000 0.202 329 Q C 2.444 178.491 176.000 0.079 0.000 0.978 329 Q CA 1.593 57.452 55.803 0.092 0.000 0.844 329 Q CB -0.275 28.509 28.738 0.076 0.000 0.898 329 Q HN 0.576 nan 8.270 nan 0.000 0.426 330 A N 1.079 123.938 122.820 0.065 0.000 1.930 330 A HA -0.239 4.039 4.320 -0.070 0.000 0.217 330 A C 1.931 179.552 177.584 0.062 0.000 1.175 330 A CA 1.515 53.583 52.037 0.051 0.000 0.627 330 A CB -0.476 18.540 19.000 0.025 0.000 0.815 330 A HN 0.440 nan 8.150 nan 0.000 0.443 331 E N -0.187 120.055 120.200 0.071 0.000 2.051 331 E HA -0.143 4.165 4.350 -0.070 0.000 0.192 331 E C 1.839 178.488 176.600 0.082 0.000 0.991 331 E CA 1.491 57.938 56.400 0.078 0.000 0.799 331 E CB -0.156 29.611 29.700 0.112 0.000 0.748 331 E HN 0.267 nan 8.360 nan 0.000 0.449 332 V N 1.813 121.782 119.914 0.091 0.000 2.407 332 V HA -0.244 3.834 4.120 -0.070 0.000 0.248 332 V C 1.739 177.891 176.094 0.098 0.000 1.055 332 V CA 2.150 64.502 62.300 0.087 0.000 1.049 332 V CB -0.473 31.404 31.823 0.091 0.000 0.662 332 V HN 0.324 nan 8.190 nan 0.000 0.455 333 D N -0.539 119.926 120.400 0.109 0.000 2.117 333 D HA -0.165 4.434 4.640 -0.070 0.000 0.197 333 D C 2.254 178.629 176.300 0.125 0.000 0.987 333 D CA 1.213 55.300 54.000 0.144 0.000 0.829 333 D CB -0.235 40.648 40.800 0.138 0.000 0.961 333 D HN 0.420 nan 8.370 nan 0.000 0.460 334 E N 0.770 121.026 120.200 0.092 0.000 2.107 334 E HA -0.090 4.218 4.350 -0.070 0.000 0.191 334 E C 2.042 178.678 176.600 0.059 0.000 0.982 334 E CA 0.506 56.949 56.400 0.072 0.000 0.809 334 E CB 0.222 29.956 29.700 0.056 0.000 0.756 334 E HN 0.086 nan 8.360 nan 0.000 0.459 335 V N 1.539 121.488 119.914 0.058 0.000 2.446 335 V HA -0.127 3.951 4.120 -0.070 0.000 0.244 335 V C 2.386 178.505 176.094 0.042 0.000 1.039 335 V CA 1.640 63.967 62.300 0.046 0.000 1.045 335 V CB -0.295 31.554 31.823 0.043 0.000 0.681 335 V HN 0.415 nan 8.190 nan 0.000 0.459 336 I N -3.216 117.384 120.570 0.050 0.000 4.288 336 I HA 0.605 4.733 4.170 -0.070 0.000 0.331 336 I C 1.457 177.600 176.117 0.043 0.000 1.322 336 I CA 0.636 61.962 61.300 0.044 0.000 1.149 336 I CB -0.006 38.019 38.000 0.042 0.000 1.112 336 I HN 0.286 nan 8.210 nan 0.000 0.403 337 G N 3.181 112.022 108.800 0.069 0.000 2.660 337 G HA2 -0.444 3.474 3.960 -0.070 0.000 0.321 337 G HA3 -0.444 3.474 3.960 -0.070 0.000 0.321 337 G C 0.787 175.728 174.900 0.068 0.000 1.246 337 G CA 1.360 46.502 45.100 0.071 0.000 1.000 337 G HN 0.835 nan 8.290 nan 0.000 0.550 338 S N 0.465 116.111 115.700 -0.089 0.000 2.575 338 S HA 0.416 4.844 4.470 -0.070 0.000 0.237 338 S C 0.605 175.192 174.600 -0.020 0.000 0.975 338 S CA 0.572 58.739 58.200 -0.054 0.000 0.960 338 S CB 0.296 63.339 63.200 -0.262 0.000 0.822 338 S HN 0.733 nan 8.310 nan 0.000 0.472 339 K N 1.383 121.779 120.400 -0.006 0.000 2.524 339 K HA 0.087 4.366 4.320 -0.070 0.000 0.279 339 K C 1.078 177.709 176.600 0.053 0.000 0.993 339 K CA -0.158 56.144 56.287 0.024 0.000 1.030 339 K CB 0.404 32.929 32.500 0.042 0.000 0.891 339 K HN 0.116 nan 8.250 nan 0.000 0.488 340 R N 2.218 122.763 120.500 0.074 0.000 2.080 340 R HA -0.033 4.265 4.340 -0.070 0.000 0.222 340 R C -0.190 176.181 176.300 0.119 0.000 1.107 340 R CA 1.192 57.348 56.100 0.092 0.000 0.980 340 R CB -0.010 30.347 30.300 0.096 0.000 0.879 340 R HN 0.620 nan 8.270 nan 0.000 0.439 341 Y N 0.573 120.888 120.300 0.025 0.000 2.331 341 Y HA 0.429 4.938 4.550 -0.069 0.000 0.338 341 Y C -1.266 174.655 175.900 0.036 0.000 0.976 341 Y CA -1.244 56.875 58.100 0.031 0.000 1.137 341 Y CB 0.812 39.285 38.460 0.022 0.000 1.172 341 Y HN -0.086 nan 8.280 nan 0.000 0.478 342 L N 6.337 127.343 121.223 -0.361 0.000 2.292 342 L HA 0.280 4.578 4.340 -0.070 0.000 0.284 342 L C -0.048 176.706 176.870 -0.192 0.000 1.065 342 L CA -0.029 54.701 54.840 -0.183 0.000 0.806 342 L CB 0.663 42.638 42.059 -0.141 0.000 1.175 342 L HN 0.627 nan 8.230 nan 0.000 0.431 343 D N 1.283 121.714 120.400 0.052 0.000 2.294 343 D HA 0.062 4.660 4.640 -0.070 0.000 0.250 343 D C 0.877 177.256 176.300 0.132 0.000 1.058 343 D CA -0.339 53.763 54.000 0.170 0.000 0.950 343 D CB 1.234 42.150 40.800 0.192 0.000 1.158 343 D HN 0.405 nan 8.370 nan 0.000 0.453 344 F N 1.575 121.562 119.950 0.061 0.000 2.120 344 F HA -0.251 4.235 4.527 -0.069 0.000 0.300 344 F C 2.361 178.187 175.800 0.044 0.000 1.095 344 F CA 1.625 59.653 58.000 0.046 0.000 1.249 344 F CB 0.273 39.301 39.000 0.047 0.000 0.995 344 F HN 0.388 nan 8.300 nan 0.000 0.480 345 E N -0.465 119.800 120.200 0.108 0.000 2.268 345 E HA -0.198 4.110 4.350 -0.070 0.000 0.195 345 E C 1.387 177.962 176.600 -0.042 0.000 0.995 345 E CA 1.303 57.713 56.400 0.016 0.000 0.836 345 E CB -0.734 29.023 29.700 0.096 0.000 0.763 345 E HN 0.469 nan 8.360 nan 0.000 0.491 346 D N 1.730 122.118 120.400 -0.021 0.000 2.117 346 D HA -0.081 4.517 4.640 -0.070 0.000 0.197 346 D C 2.329 178.590 176.300 -0.065 0.000 0.987 346 D CA 0.833 54.820 54.000 -0.021 0.000 0.829 346 D CB -0.201 40.599 40.800 -0.000 0.000 0.961 346 D HN 0.235 nan 8.370 nan 0.000 0.460 347 L N 0.693 121.839 121.223 -0.129 0.000 2.042 347 L HA -0.131 4.167 4.340 -0.070 0.000 0.210 347 L C 2.607 179.388 176.870 -0.148 0.000 1.076 347 L CA 1.513 56.262 54.840 -0.151 0.000 0.749 347 L CB -0.898 41.022 42.059 -0.231 0.000 0.893 347 L HN 0.089 nan 8.230 nan 0.000 0.432 348 G N -0.251 108.429 108.800 -0.201 0.000 2.448 348 G HA2 -0.206 3.712 3.960 -0.070 0.000 0.219 348 G HA3 -0.206 3.712 3.960 -0.070 0.000 0.219 348 G C 1.710 176.579 174.900 -0.051 0.000 1.127 348 G CA 0.222 45.243 45.100 -0.130 0.000 0.766 348 G HN 0.341 nan 8.290 nan 0.000 0.552 349 R N -0.480 119.998 120.500 -0.037 0.000 2.276 349 R HA 0.192 4.490 4.340 -0.070 0.000 0.203 349 R C 0.535 176.845 176.300 0.017 0.000 1.017 349 R CA -0.059 56.041 56.100 -0.000 0.000 1.010 349 R CB -0.087 30.218 30.300 0.008 0.000 0.900 349 R HN 0.285 nan 8.270 nan 0.000 0.469 350 L N 2.114 123.342 121.223 0.008 0.000 2.423 350 L HA 0.080 4.378 4.340 -0.070 0.000 0.249 350 L C 1.743 178.640 176.870 0.046 0.000 1.276 350 L CA -0.083 54.778 54.840 0.035 0.000 1.199 350 L CB 0.226 42.297 42.059 0.020 0.000 1.407 350 L HN 0.193 nan 8.230 nan 0.000 0.410 351 Q N 1.032 120.874 119.800 0.069 0.000 2.079 351 Q HA -0.244 4.054 4.340 -0.070 0.000 0.200 351 Q C 1.845 177.919 176.000 0.123 0.000 0.974 351 Q CA 1.798 57.651 55.803 0.082 0.000 0.840 351 Q CB -0.027 28.764 28.738 0.087 0.000 0.898 351 Q HN 0.710 nan 8.270 nan 0.000 0.430 352 Y N 0.148 120.465 120.300 0.028 0.000 2.263 352 Y HA -0.206 4.301 4.550 -0.072 0.000 0.292 352 Y C 1.977 177.901 175.900 0.040 0.000 1.130 352 Y CA 0.888 59.009 58.100 0.035 0.000 1.179 352 Y CB 0.081 38.564 38.460 0.038 0.000 0.998 352 Y HN 0.291 nan 8.280 nan 0.000 0.532 353 L N -0.333 120.901 121.223 0.019 0.000 2.046 353 L HA -0.205 4.093 4.340 -0.070 0.000 0.208 353 L C 2.336 179.158 176.870 -0.079 0.000 1.077 353 L CA 2.084 56.894 54.840 -0.050 0.000 0.747 353 L CB -1.126 40.941 42.059 0.014 0.000 0.896 353 L HN 0.114 nan 8.230 nan 0.000 0.432 354 S N -0.706 114.968 115.700 -0.043 0.000 2.370 354 S HA -0.244 4.185 4.470 -0.070 0.000 0.226 354 S C 1.830 176.372 174.600 -0.098 0.000 1.033 354 S CA 1.584 59.759 58.200 -0.042 0.000 1.011 354 S CB -0.246 62.946 63.200 -0.013 0.000 0.852 354 S HN 0.620 nan 8.310 nan 0.000 0.457 355 Q N 0.144 119.869 119.800 -0.125 0.000 2.084 355 Q HA -0.067 4.231 4.340 -0.070 0.000 0.202 355 Q C 2.297 178.145 176.000 -0.254 0.000 0.978 355 Q CA 1.337 57.050 55.803 -0.150 0.000 0.844 355 Q CB -0.356 28.320 28.738 -0.104 0.000 0.898 355 Q HN 0.353 nan 8.270 nan 0.000 0.426 356 V N 1.263 120.981 119.914 -0.328 0.000 2.287 356 V HA -0.268 3.810 4.120 -0.070 0.000 0.248 356 V C 2.193 178.277 176.094 -0.016 0.000 1.053 356 V CA 1.627 63.805 62.300 -0.202 0.000 1.027 356 V CB -0.472 31.245 31.823 -0.178 0.000 0.646 356 V HN 0.338 nan 8.190 nan 0.000 0.447 357 L N -0.725 120.489 121.223 -0.016 0.000 2.093 357 L HA -0.182 4.116 4.340 -0.070 0.000 0.208 357 L C 2.574 179.485 176.870 0.067 0.000 1.085 357 L CA 1.614 56.529 54.840 0.125 0.000 0.755 357 L CB -0.582 41.561 42.059 0.141 0.000 0.904 357 L HN 0.275 nan 8.230 nan 0.000 0.435 358 K N -0.152 120.128 120.400 -0.200 0.000 2.057 358 K HA -0.237 4.041 4.320 -0.070 0.000 0.207 358 K C 2.055 178.294 176.600 -0.602 0.000 1.049 358 K CA 1.534 57.498 56.287 -0.538 0.000 0.931 358 K CB -0.056 31.706 32.500 -1.230 0.000 0.714 358 K HN 0.120 nan 8.250 nan 0.000 0.440 359 E N 0.838 120.775 120.200 -0.438 0.000 2.152 359 E HA -0.123 4.185 4.350 -0.070 0.000 0.192 359 E C 1.926 178.522 176.600 -0.007 0.000 0.983 359 E CA 1.139 57.383 56.400 -0.260 0.000 0.818 359 E CB -0.103 29.292 29.700 -0.509 0.000 0.758 359 E HN 0.088 nan 8.360 nan 0.000 0.467 360 S N -0.646 115.209 115.700 0.259 0.000 2.382 360 S HA -0.071 4.357 4.470 -0.070 0.000 0.228 360 S C 1.767 176.514 174.600 0.245 0.000 1.027 360 S CA 1.064 59.550 58.200 0.478 0.000 0.991 360 S CB -0.233 63.260 63.200 0.489 0.000 0.823 360 S HN 0.392 nan 8.310 nan 0.000 0.469 361 L N 0.824 122.106 121.223 0.098 0.000 2.313 361 L HA 0.109 4.407 4.340 -0.070 0.000 0.214 361 L C 2.736 179.600 176.870 -0.010 0.000 1.119 361 L CA 0.715 55.519 54.840 -0.060 0.000 0.809 361 L CB -0.355 41.559 42.059 -0.242 0.000 0.933 361 L HN 0.311 nan 8.230 nan 0.000 0.449 362 R N 0.608 121.151 120.500 0.070 0.000 2.062 362 R HA -0.114 4.184 4.340 -0.070 0.000 0.229 362 R C 2.197 178.341 176.300 -0.259 0.000 1.128 362 R CA 1.325 57.417 56.100 -0.012 0.000 0.960 362 R CB -0.062 30.104 30.300 -0.223 0.000 0.855 362 R HN 0.315 nan 8.270 nan 0.000 0.432 363 L N -0.428 120.590 121.223 -0.342 0.000 2.270 363 L HA -0.006 4.292 4.340 -0.070 0.000 0.210 363 L C 0.227 176.647 176.870 -0.749 0.000 1.104 363 L CA 0.710 55.174 54.840 -0.626 0.000 0.804 363 L CB 0.349 41.916 42.059 -0.820 0.000 0.937 363 L HN 0.250 nan 8.230 nan 0.000 0.450 364 Y N -0.317 119.826 120.300 -0.262 0.000 2.490 364 Y HA 0.274 4.769 4.550 -0.091 0.000 0.346 364 Y C -2.287 173.385 175.900 -0.380 0.000 1.023 364 Y CA -2.277 55.475 58.100 -0.580 0.000 1.142 364 Y CB 0.413 38.109 38.460 -1.274 0.000 1.126 364 Y HN -0.039 nan 8.280 nan 0.000 0.647 365 P HA 0.167 nan 4.420 nan 0.000 0.281 365 P C -2.475 174.884 177.300 0.098 0.000 1.286 365 P CA -1.575 61.502 63.100 -0.040 0.000 0.772 365 P CB 2.091 33.755 31.700 -0.060 0.000 0.862 366 P HA -0.060 nan 4.420 nan 0.000 0.217 366 P C 0.500 177.910 177.300 0.183 0.000 1.151 366 P CA 1.286 64.530 63.100 0.241 0.000 0.828 366 P CB 0.066 31.891 31.700 0.209 0.000 0.788 367 A N 0.829 123.654 122.820 0.008 0.000 2.391 367 A HA 0.215 4.493 4.320 -0.070 0.000 0.316 367 A C 0.665 178.182 177.584 -0.112 0.000 1.381 367 A CA -0.778 51.186 52.037 -0.121 0.000 0.998 367 A CB -0.617 18.285 19.000 -0.164 0.000 1.147 367 A HN 0.330 nan 8.150 nan 0.000 0.545 368 W N 2.522 123.807 121.300 -0.025 0.000 3.197 368 W HA 0.445 5.064 4.660 -0.067 0.000 0.274 368 W C 0.090 176.604 176.519 -0.008 0.000 1.297 368 W CA 0.282 57.618 57.345 -0.016 0.000 1.662 368 W CB -0.114 29.319 29.460 -0.046 0.000 1.106 368 W HN 0.762 nan 8.180 nan 0.000 0.663 369 G N 0.223 108.739 108.800 -0.474 0.000 2.601 369 G HA2 0.427 4.345 3.960 -0.070 0.000 0.291 369 G HA3 0.427 4.345 3.960 -0.070 0.000 0.291 369 G C -1.868 172.732 174.900 -0.499 0.000 1.456 369 G CA -0.388 44.476 45.100 -0.394 0.000 0.804 369 G HN -0.054 nan 8.290 nan 0.000 0.499 370 T N -0.816 113.531 114.554 -0.345 0.000 2.883 370 T HA 0.755 5.063 4.350 -0.070 0.000 0.301 370 T C -1.840 172.711 174.700 -0.249 0.000 1.158 370 T CA -0.467 61.538 62.100 -0.158 0.000 1.007 370 T CB 1.177 70.060 68.868 0.025 0.000 1.186 370 T HN 0.376 nan 8.240 nan 0.000 0.499 371 F N 2.275 122.331 119.950 0.177 0.000 2.551 371 F HA 0.753 5.239 4.527 -0.069 0.000 0.316 371 F C 0.503 176.429 175.800 0.211 0.000 1.089 371 F CA -1.038 57.052 58.000 0.149 0.000 0.915 371 F CB 1.849 40.878 39.000 0.049 0.000 1.186 371 F HN 0.198 nan 8.300 nan 0.000 0.456 372 R N 1.921 122.653 120.500 0.386 0.000 2.750 372 R HA 0.510 4.808 4.340 -0.070 0.000 0.281 372 R C -1.536 174.871 176.300 0.177 0.000 0.972 372 R CA -1.235 55.023 56.100 0.263 0.000 0.912 372 R CB 2.432 32.886 30.300 0.256 0.000 1.187 372 R HN 0.592 nan 8.270 nan 0.000 0.464 373 L N 3.081 124.395 121.223 0.152 0.000 2.313 373 L HA 0.306 4.604 4.340 -0.070 0.000 0.282 373 L C -0.748 176.184 176.870 0.104 0.000 1.092 373 L CA -0.379 54.521 54.840 0.100 0.000 0.831 373 L CB 0.543 42.659 42.059 0.095 0.000 1.159 373 L HN 0.486 nan 8.230 nan 0.000 0.442 374 L N 5.104 126.346 121.223 0.032 0.000 2.261 374 L HA 0.325 4.623 4.340 -0.070 0.000 0.289 374 L C 0.999 177.914 176.870 0.074 0.000 1.059 374 L CA 0.593 55.460 54.840 0.045 0.000 0.816 374 L CB 0.684 42.702 42.059 -0.068 0.000 1.191 374 L HN 0.817 nan 8.230 nan 0.000 0.431 375 E N 3.235 123.507 120.200 0.120 0.000 2.158 375 E HA -0.052 4.256 4.350 -0.070 0.000 0.191 375 E C -0.189 176.450 176.600 0.065 0.000 0.982 375 E CA 0.758 57.206 56.400 0.081 0.000 0.823 375 E CB 0.290 30.036 29.700 0.076 0.000 0.766 375 E HN 0.787 nan 8.360 nan 0.000 0.468 376 E N 1.005 121.255 120.200 0.084 0.000 2.392 376 E HA 0.272 4.580 4.350 -0.070 0.000 0.269 376 E C -0.906 175.732 176.600 0.064 0.000 0.924 376 E CA -0.838 55.600 56.400 0.063 0.000 0.784 376 E CB 1.233 30.968 29.700 0.058 0.000 1.292 376 E HN -0.134 nan 8.360 nan 0.000 0.447 377 E N 0.867 121.093 120.200 0.045 0.000 2.558 377 E HA 0.037 4.345 4.350 -0.070 0.000 0.255 377 E C -1.022 175.612 176.600 0.056 0.000 0.968 377 E CA 0.767 57.191 56.400 0.039 0.000 0.939 377 E CB 0.515 30.231 29.700 0.027 0.000 0.921 377 E HN 0.474 nan 8.360 nan 0.000 0.477 378 T N 4.473 119.064 114.554 0.060 0.000 2.933 378 T HA 0.263 4.572 4.350 -0.070 0.000 0.305 378 T C -1.039 173.703 174.700 0.070 0.000 1.092 378 T CA -0.764 61.387 62.100 0.085 0.000 1.008 378 T CB 1.029 69.987 68.868 0.150 0.000 1.102 378 T HN 0.350 nan 8.240 nan 0.000 0.469 379 L N 3.335 124.598 121.223 0.066 0.000 2.313 379 L HA 0.558 4.856 4.340 -0.070 0.000 0.282 379 L C -0.918 175.999 176.870 0.078 0.000 1.092 379 L CA -0.052 54.820 54.840 0.054 0.000 0.831 379 L CB -0.042 42.040 42.059 0.038 0.000 1.159 379 L HN 0.573 nan 8.230 nan 0.000 0.442 380 I N 4.821 125.438 120.570 0.077 0.000 2.411 380 I HA 0.241 4.369 4.170 -0.070 0.000 0.284 380 I C -0.222 175.939 176.117 0.073 0.000 1.012 380 I CA -0.656 60.709 61.300 0.109 0.000 1.119 380 I CB 1.234 39.311 38.000 0.128 0.000 1.261 380 I HN 0.600 nan 8.210 nan 0.000 0.448 381 D N 5.409 125.848 120.400 0.065 0.000 2.701 381 D HA -0.214 4.385 4.640 -0.070 0.000 0.235 381 D C 1.155 177.480 176.300 0.041 0.000 1.155 381 D CA 1.380 55.411 54.000 0.051 0.000 0.649 381 D CB -0.658 40.181 40.800 0.064 0.000 1.050 381 D HN 1.183 nan 8.370 nan 0.000 0.425 382 G N -1.887 106.934 108.800 0.035 0.000 2.179 382 G HA2 -0.323 3.595 3.960 -0.070 0.000 0.260 382 G HA3 -0.323 3.595 3.960 -0.070 0.000 0.260 382 G C 0.348 175.263 174.900 0.025 0.000 0.977 382 G CA 0.321 45.438 45.100 0.027 0.000 0.641 382 G HN 0.541 nan 8.290 nan 0.000 0.533 383 V N 0.848 120.779 119.914 0.028 0.000 2.398 383 V HA 0.551 4.629 4.120 -0.070 0.000 0.286 383 V C 0.796 176.901 176.094 0.019 0.000 1.026 383 V CA -0.820 61.492 62.300 0.020 0.000 0.868 383 V CB 1.661 33.495 31.823 0.019 0.000 0.982 383 V HN 0.404 nan 8.190 nan 0.000 0.443 384 R N 3.764 124.271 120.500 0.012 0.000 2.210 384 R HA 0.517 4.815 4.340 -0.070 0.000 0.338 384 R C -1.164 175.138 176.300 0.004 0.000 1.062 384 R CA -0.223 55.885 56.100 0.013 0.000 0.902 384 R CB 0.826 31.132 30.300 0.010 0.000 1.050 384 R HN 0.581 nan 8.270 nan 0.000 0.461 385 V N 7.947 127.864 119.914 0.004 0.000 2.394 385 V HA 0.340 4.418 4.120 -0.070 0.000 0.282 385 V C -1.994 174.096 176.094 -0.007 0.000 1.031 385 V CA -2.283 60.009 62.300 -0.013 0.000 0.881 385 V CB 1.508 33.310 31.823 -0.036 0.000 0.982 385 V HN 0.806 nan 8.190 nan 0.000 0.451 386 P HA 0.155 nan 4.420 nan 0.000 0.269 386 P C 0.412 177.711 177.300 -0.003 0.000 1.215 386 P CA 0.218 63.315 63.100 -0.005 0.000 0.780 386 P CB 0.476 32.170 31.700 -0.010 0.000 0.898 387 G N 0.856 109.661 108.800 0.008 0.000 2.636 387 G HA2 0.097 4.015 3.960 -0.070 0.000 0.246 387 G HA3 0.097 4.015 3.960 -0.070 0.000 0.246 387 G C 0.145 175.049 174.900 0.007 0.000 1.216 387 G CA -0.321 44.789 45.100 0.016 0.000 0.854 387 G HN 0.680 nan 8.290 nan 0.000 0.572 388 N N -1.464 117.244 118.700 0.012 0.000 2.740 388 N HA -0.172 4.526 4.740 -0.070 0.000 0.248 388 N C -0.248 175.255 175.510 -0.012 0.000 1.062 388 N CA 1.270 54.324 53.050 0.006 0.000 0.704 388 N CB -0.903 37.588 38.487 0.007 0.000 0.968 388 N HN 0.573 nan 8.380 nan 0.000 0.547 389 T N 0.771 115.312 114.554 -0.023 0.000 2.829 389 T HA 0.531 4.840 4.350 -0.070 0.000 0.280 389 T C -2.679 171.987 174.700 -0.056 0.000 0.999 389 T CA -1.180 60.891 62.100 -0.048 0.000 0.983 389 T CB 2.138 70.967 68.868 -0.065 0.000 0.968 389 T HN -0.080 nan 8.240 nan 0.000 0.446 390 P HA 0.384 nan 4.420 nan 0.000 0.286 390 P C -0.829 176.456 177.300 -0.025 0.000 1.269 390 P CA -0.486 62.599 63.100 -0.025 0.000 0.787 390 P CB 0.528 32.157 31.700 -0.119 0.000 0.920 391 L N 3.746 124.937 121.223 -0.054 0.000 2.289 391 L HA 0.445 4.743 4.340 -0.070 0.000 0.285 391 L C 0.121 176.759 176.870 -0.387 0.000 1.049 391 L CA -1.019 53.630 54.840 -0.319 0.000 0.804 391 L CB 1.117 42.874 42.059 -0.505 0.000 1.195 391 L HN 0.230 nan 8.230 nan 0.000 0.428 392 L N 3.907 124.762 121.223 -0.614 0.000 2.282 392 L HA 0.540 4.838 4.340 -0.070 0.000 0.288 392 L C -1.154 175.187 176.870 -0.880 0.000 1.033 392 L CA 0.257 54.615 54.840 -0.804 0.000 0.807 392 L CB 0.825 42.469 42.059 -0.691 0.000 1.209 392 L HN 0.192 nan 8.230 nan 0.000 0.423 393 F N 3.464 123.263 119.950 -0.251 0.000 2.426 393 F HA 0.548 5.033 4.527 -0.071 0.000 0.348 393 F C 0.422 176.299 175.800 0.128 0.000 1.124 393 F CA -0.390 57.613 58.000 0.006 0.000 1.008 393 F CB 1.991 40.974 39.000 -0.029 0.000 1.139 393 F HN 0.496 nan 8.300 nan 0.000 0.452 394 S N 1.969 117.858 115.700 0.315 0.000 2.707 394 S HA 0.181 4.609 4.470 -0.070 0.000 0.312 394 S C 0.721 175.323 174.600 0.004 0.000 1.116 394 S CA -0.391 57.930 58.200 0.201 0.000 1.078 394 S CB 1.293 64.635 63.200 0.237 0.000 0.997 394 S HN 0.789 nan 8.310 nan 0.000 0.477 395 T N 3.707 118.033 114.554 -0.381 0.000 2.915 395 T HA -0.110 4.198 4.350 -0.070 0.000 0.269 395 T C 1.363 175.924 174.700 -0.233 0.000 1.071 395 T CA 1.607 63.240 62.100 -0.778 0.000 1.132 395 T CB -0.457 67.788 68.868 -1.039 0.000 0.878 395 T HN 0.770 nan 8.240 nan 0.000 0.479 396 Y N 1.062 121.295 120.300 -0.111 0.000 2.145 396 Y HA -0.102 4.403 4.550 -0.074 0.000 0.286 396 Y C 2.250 178.153 175.900 0.005 0.000 1.145 396 Y CA 1.488 59.568 58.100 -0.033 0.000 1.148 396 Y CB -0.479 38.023 38.460 0.070 0.000 0.981 396 Y HN 0.042 nan 8.280 nan 0.000 0.507 397 V N 0.553 120.573 119.914 0.177 0.000 2.358 397 V HA -0.357 3.722 4.120 -0.070 0.000 0.246 397 V C 2.357 178.506 176.094 0.093 0.000 1.047 397 V CA 2.331 64.716 62.300 0.140 0.000 1.035 397 V CB -0.582 31.392 31.823 0.252 0.000 0.658 397 V HN 0.498 nan 8.190 nan 0.000 0.452 398 M N 0.127 119.799 119.600 0.121 0.000 2.229 398 M HA -0.065 4.373 4.480 -0.070 0.000 0.264 398 M C 2.161 178.657 176.300 0.327 0.000 1.063 398 M CA 1.848 57.302 55.300 0.256 0.000 1.114 398 M CB -0.720 31.992 32.600 0.186 0.000 1.387 398 M HN 0.483 nan 8.290 nan 0.000 0.420 399 G N -0.120 108.719 108.800 0.065 0.000 2.509 399 G HA2 -0.150 3.769 3.960 -0.070 0.000 0.218 399 G HA3 -0.150 3.769 3.960 -0.070 0.000 0.218 399 G C 1.505 176.323 174.900 -0.138 0.000 1.124 399 G CA 0.354 45.364 45.100 -0.150 0.000 0.776 399 G HN 0.402 nan 8.290 nan 0.000 0.547 400 R N -0.834 119.598 120.500 -0.114 0.000 2.468 400 R HA 0.369 4.667 4.340 -0.070 0.000 0.280 400 R C 0.248 176.551 176.300 0.006 0.000 0.963 400 R CA -0.247 55.776 56.100 -0.129 0.000 1.083 400 R CB 0.350 30.473 30.300 -0.294 0.000 1.200 400 R HN 0.269 nan 8.270 nan 0.000 0.541 401 M N 1.769 121.445 119.600 0.127 0.000 2.113 401 M HA 0.044 4.482 4.480 -0.070 0.000 0.352 401 M C 0.339 176.661 176.300 0.037 0.000 1.170 401 M CA -0.391 54.956 55.300 0.079 0.000 1.053 401 M CB 1.501 34.178 32.600 0.128 0.000 1.601 401 M HN 0.053 nan 8.290 nan 0.000 0.459 402 D N 0.757 121.137 120.400 -0.034 0.000 2.309 402 D HA -0.134 4.465 4.640 -0.070 0.000 0.212 402 D C 1.199 177.411 176.300 -0.147 0.000 0.968 402 D CA 1.334 55.302 54.000 -0.054 0.000 0.882 402 D CB -0.511 40.257 40.800 -0.054 0.000 0.918 402 D HN 0.481 nan 8.370 nan 0.000 0.503 403 T N -0.522 113.865 114.554 -0.279 0.000 2.803 403 T HA -0.158 4.150 4.350 -0.070 0.000 0.269 403 T C 0.922 175.273 174.700 -0.583 0.000 1.052 403 T CA 1.282 63.088 62.100 -0.490 0.000 1.136 403 T CB -0.283 68.118 68.868 -0.779 0.000 0.864 403 T HN 0.280 nan 8.240 nan 0.000 0.467 404 Y N -1.291 118.929 120.300 -0.134 0.000 2.535 404 Y HA 0.449 4.956 4.550 -0.071 0.000 0.266 404 Y C 0.155 175.567 175.900 -0.814 0.000 1.088 404 Y CA -1.298 56.569 58.100 -0.387 0.000 1.285 404 Y CB 0.429 38.700 38.460 -0.315 0.000 1.166 404 Y HN 0.093 nan 8.280 nan 0.000 0.525 405 F N 0.861 120.833 119.950 0.038 0.000 2.579 405 F HA 0.279 4.765 4.527 -0.068 0.000 0.325 405 F C 0.069 175.833 175.800 -0.060 0.000 1.162 405 F CA -1.659 56.324 58.000 -0.030 0.000 0.946 405 F CB 1.210 40.183 39.000 -0.045 0.000 1.211 405 F HN -0.216 nan 8.300 nan 0.000 0.447 406 E N 3.496 123.715 120.200 0.031 0.000 2.414 406 E HA -0.021 4.288 4.350 -0.070 0.000 0.263 406 E C -0.434 176.179 176.600 0.021 0.000 1.000 406 E CA -0.001 56.401 56.400 0.002 0.000 0.914 406 E CB 0.387 30.073 29.700 -0.025 0.000 0.948 406 E HN 0.606 nan 8.360 nan 0.000 0.444 407 D N 4.496 124.897 120.400 0.001 0.000 2.803 407 D HA -0.150 4.448 4.640 -0.070 0.000 0.233 407 D C -1.643 174.657 176.300 0.001 0.000 1.182 407 D CA 0.724 54.721 54.000 -0.005 0.000 0.726 407 D CB -0.520 40.275 40.800 -0.009 0.000 0.987 407 D HN 0.529 nan 8.370 nan 0.000 0.412 408 P HA -0.197 nan 4.420 nan 0.000 0.217 408 P C 1.742 179.000 177.300 -0.071 0.000 1.148 408 P CA 0.851 63.947 63.100 -0.007 0.000 0.828 408 P CB 0.190 31.896 31.700 0.010 0.000 0.783 409 L N -1.131 120.059 121.223 -0.055 0.000 2.554 409 L HA 0.066 4.364 4.340 -0.070 0.000 0.226 409 L C 0.843 177.698 176.870 -0.025 0.000 1.137 409 L CA 0.417 55.221 54.840 -0.060 0.000 0.863 409 L CB -0.962 41.072 42.059 -0.042 0.000 0.985 409 L HN -0.093 nan 8.230 nan 0.000 0.451 410 T N 0.735 115.281 114.554 -0.014 0.000 2.794 410 T HA 0.119 4.427 4.350 -0.070 0.000 0.296 410 T C -0.422 174.303 174.700 0.041 0.000 0.949 410 T CA -0.175 61.938 62.100 0.020 0.000 1.101 410 T CB 0.553 69.425 68.868 0.006 0.000 0.905 410 T HN -0.055 nan 8.240 nan 0.000 0.516 411 F N 5.076 124.996 119.950 -0.051 0.000 2.438 411 F HA 0.417 4.902 4.527 -0.070 0.000 0.360 411 F C 0.329 176.127 175.800 -0.005 0.000 1.118 411 F CA -0.807 57.171 58.000 -0.038 0.000 1.164 411 F CB 0.212 39.209 39.000 -0.005 0.000 1.131 411 F HN 0.407 nan 8.300 nan 0.000 0.527 412 N N 8.195 126.669 118.700 -0.376 0.000 2.607 412 N HA 0.367 5.066 4.740 -0.070 0.000 0.271 412 N C -2.460 172.882 175.510 -0.280 0.000 1.142 412 N CA -2.255 50.661 53.050 -0.225 0.000 0.810 412 N CB 1.654 40.079 38.487 -0.102 0.000 1.306 412 N HN 0.147 nan 8.380 nan 0.000 0.536 413 P HA -0.040 nan 4.420 nan 0.000 0.223 413 P C 0.284 177.582 177.300 -0.004 0.000 1.144 413 P CA 0.884 63.865 63.100 -0.199 0.000 0.783 413 P CB 0.394 31.919 31.700 -0.291 0.000 0.771 414 D N -0.828 119.581 120.400 0.016 0.000 2.310 414 D HA -0.077 4.521 4.640 -0.070 0.000 0.212 414 D C 1.784 178.047 176.300 -0.062 0.000 0.965 414 D CA 0.593 54.611 54.000 0.029 0.000 0.879 414 D CB -0.335 40.480 40.800 0.025 0.000 0.921 414 D HN 0.241 nan 8.370 nan 0.000 0.510 415 R N -0.401 120.006 120.500 -0.154 0.000 2.200 415 R HA -0.085 4.213 4.340 -0.070 0.000 0.234 415 R C 0.874 176.816 176.300 -0.596 0.000 1.127 415 R CA 0.722 56.602 56.100 -0.367 0.000 0.989 415 R CB -0.137 29.860 30.300 -0.504 0.000 0.869 415 R HN 0.197 nan 8.270 nan 0.000 0.459 416 F N -0.319 119.564 119.950 -0.112 0.000 2.668 416 F HA 0.302 4.784 4.527 -0.074 0.000 0.301 416 F C 1.322 177.097 175.800 -0.042 0.000 1.106 416 F CA -0.609 57.333 58.000 -0.097 0.000 1.289 416 F CB 0.506 39.419 39.000 -0.145 0.000 1.006 416 F HN -0.083 nan 8.300 nan 0.000 0.535 417 G N 0.787 109.625 108.800 0.064 0.000 2.572 417 G HA2 0.356 4.274 3.960 -0.070 0.000 0.261 417 G HA3 0.356 4.274 3.960 -0.070 0.000 0.261 417 G C -2.508 172.421 174.900 0.048 0.000 1.197 417 G CA -1.223 43.922 45.100 0.074 0.000 0.870 417 G HN -0.107 nan 8.290 nan 0.000 0.548 418 P HA 0.168 nan 4.420 nan 0.000 0.262 418 P C 1.056 178.368 177.300 0.019 0.000 1.182 418 P CA 1.485 64.608 63.100 0.038 0.000 0.761 418 P CB 0.889 32.612 31.700 0.038 0.000 0.795 419 G N 2.133 110.941 108.800 0.013 0.000 2.304 419 G HA2 -0.277 3.641 3.960 -0.070 0.000 0.252 419 G HA3 -0.277 3.641 3.960 -0.070 0.000 0.252 419 G C 0.536 175.427 174.900 -0.015 0.000 1.014 419 G CA 0.101 45.202 45.100 0.001 0.000 0.619 419 G HN 0.878 nan 8.290 nan 0.000 0.525 420 A N 1.966 124.770 122.820 -0.026 0.000 2.498 420 A HA 0.566 4.844 4.320 -0.070 0.000 0.239 420 A C -0.933 176.611 177.584 -0.066 0.000 1.068 420 A CA 0.030 52.031 52.037 -0.059 0.000 0.766 420 A CB -0.001 18.940 19.000 -0.097 0.000 1.003 420 A HN 0.440 nan 8.150 nan 0.000 0.497 421 P HA 0.133 nan 4.420 nan 0.000 0.267 421 P C -0.683 176.562 177.300 -0.092 0.000 1.205 421 P CA 0.058 63.118 63.100 -0.066 0.000 0.765 421 P CB 0.435 32.096 31.700 -0.065 0.000 0.828 422 K N 4.461 124.828 120.400 -0.056 0.000 2.326 422 K HA 0.223 4.501 4.320 -0.070 0.000 0.275 422 K C -1.770 174.803 176.600 -0.046 0.000 1.018 422 K CA -1.352 54.908 56.287 -0.044 0.000 0.962 422 K CB -0.254 32.251 32.500 0.007 0.000 0.953 422 K HN 0.439 nan 8.250 nan 0.000 0.475 423 P HA 0.041 nan 4.420 nan 0.000 0.271 423 P C -0.915 176.396 177.300 0.019 0.000 1.220 423 P CA -0.011 63.098 63.100 0.015 0.000 0.768 423 P CB 0.564 32.373 31.700 0.182 0.000 0.848 424 R N 3.565 124.059 120.500 -0.009 0.000 2.247 424 R HA 0.261 4.559 4.340 -0.070 0.000 0.329 424 R C -0.296 176.041 176.300 0.062 0.000 1.014 424 R CA -0.541 55.533 56.100 -0.043 0.000 0.907 424 R CB -0.588 29.753 30.300 0.068 0.000 1.146 424 R HN 0.390 nan 8.270 nan 0.000 0.499 425 F N 1.303 121.315 119.950 0.103 0.000 3.084 425 F HA -0.303 4.182 4.527 -0.070 0.000 0.286 425 F C 1.054 176.961 175.800 0.178 0.000 0.855 425 F CA 1.465 59.522 58.000 0.094 0.000 1.091 425 F CB -1.511 37.475 39.000 -0.022 0.000 1.177 425 F HN 0.651 nan 8.300 nan 0.000 0.542 426 T N -4.068 110.664 114.554 0.297 0.000 3.040 426 T HA 0.293 4.601 4.350 -0.070 0.000 0.266 426 T C -0.415 174.557 174.700 0.455 0.000 1.005 426 T CA 0.033 62.280 62.100 0.246 0.000 0.906 426 T CB 0.376 69.235 68.868 -0.014 0.000 1.082 426 T HN 0.339 nan 8.240 nan 0.000 0.531 427 Y N 1.826 122.325 120.300 0.331 0.000 2.323 427 Y HA 0.513 5.020 4.550 -0.071 0.000 0.322 427 Y C -2.222 173.811 175.900 0.222 0.000 1.133 427 Y CA -2.622 55.565 58.100 0.145 0.000 1.093 427 Y CB 1.086 39.721 38.460 0.291 0.000 1.203 427 Y HN 0.240 nan 8.280 nan 0.000 0.427 428 F N 6.490 126.207 119.950 -0.388 0.000 3.020 428 F HA 0.446 4.934 4.527 -0.065 0.000 0.389 428 F C -2.734 172.840 175.800 -0.377 0.000 1.265 428 F CA -1.864 55.935 58.000 -0.334 0.000 1.195 428 F CB 0.476 39.412 39.000 -0.106 0.000 2.250 428 F HN 0.140 nan 8.300 nan 0.000 0.627 429 P HA -0.025 nan 4.420 nan 0.000 0.226 429 P C 0.424 177.331 177.300 -0.655 0.000 1.153 429 P CA 1.073 63.781 63.100 -0.653 0.000 0.777 429 P CB 0.013 31.200 31.700 -0.855 0.000 0.794 430 F N -0.807 119.059 119.950 -0.140 0.000 2.668 430 F HA 0.329 4.816 4.527 -0.067 0.000 0.301 430 F C 1.319 177.101 175.800 -0.029 0.000 1.106 430 F CA -0.201 57.752 58.000 -0.077 0.000 1.289 430 F CB -0.240 38.718 39.000 -0.070 0.000 1.006 430 F HN -0.150 nan 8.300 nan 0.000 0.535 431 S N 0.320 116.110 115.700 0.150 0.000 3.513 431 S HA -0.170 4.258 4.470 -0.070 0.000 0.636 431 S C -0.747 173.899 174.600 0.075 0.000 2.452 431 S CA 0.289 58.577 58.200 0.148 0.000 2.644 431 S CB -0.667 62.554 63.200 0.035 0.000 0.331 431 S HN 0.263 nan 8.310 nan 0.000 1.787 432 L N 0.499 121.692 121.223 -0.051 0.000 2.469 432 L HA 0.708 5.006 4.340 -0.070 0.000 0.256 432 L C 0.703 177.539 176.870 -0.057 0.000 1.006 432 L CA -0.162 54.654 54.840 -0.040 0.000 0.832 432 L CB 1.631 43.647 42.059 -0.071 0.000 1.421 432 L HN 1.658 nan 8.230 nan 0.000 0.410 433 G N 0.396 109.205 108.800 0.015 0.000 2.632 433 G HA2 -0.255 3.663 3.960 -0.070 0.000 0.224 433 G HA3 -0.255 3.663 3.960 -0.070 0.000 0.224 433 G C 0.578 175.528 174.900 0.082 0.000 1.341 433 G CA 0.360 45.494 45.100 0.056 0.000 0.880 433 G HN 1.106 nan 8.290 nan 0.000 0.566 434 H N 0.710 119.784 119.070 0.007 0.000 2.456 434 H HA 0.030 4.545 4.556 -0.069 0.000 0.296 434 H C 1.831 177.125 175.328 -0.056 0.000 1.079 434 H CA 1.575 57.657 56.048 0.056 0.000 1.322 434 H CB -0.048 29.775 29.762 0.102 0.000 1.388 434 H HN 0.366 nan 8.280 nan 0.000 0.538 435 R N 2.259 122.395 120.500 -0.607 0.000 2.480 435 R HA 0.133 4.431 4.340 -0.070 0.000 0.277 435 R C 0.505 176.681 176.300 -0.206 0.000 1.008 435 R CA 0.272 56.051 56.100 -0.535 0.000 1.090 435 R CB -0.249 29.602 30.300 -0.748 0.000 1.234 435 R HN 0.472 nan 8.270 nan 0.000 0.549 436 S N -0.653 114.998 115.700 -0.083 0.000 2.600 436 S HA 0.030 4.458 4.470 -0.070 0.000 0.265 436 S C 0.707 175.317 174.600 0.016 0.000 1.325 436 S CA -0.763 57.432 58.200 -0.009 0.000 1.002 436 S CB 1.203 64.420 63.200 0.029 0.000 0.921 436 S HN 0.345 nan 8.310 nan 0.000 0.554 437 C N 2.982 122.312 119.300 0.049 0.000 2.638 437 C HA 0.156 4.574 4.460 -0.070 0.000 0.410 437 C C 1.812 176.763 174.990 -0.064 0.000 1.404 437 C CA -0.452 58.582 59.018 0.027 0.000 1.651 437 C CB -2.118 25.727 27.740 0.173 0.000 2.495 437 C HN 0.952 nan 8.230 nan 0.000 0.606 438 I N 4.576 125.063 120.570 -0.138 0.000 2.614 438 I HA 0.040 4.168 4.170 -0.070 0.000 0.258 438 I C 1.959 177.748 176.117 -0.547 0.000 1.189 438 I CA 1.698 62.799 61.300 -0.332 0.000 1.462 438 I CB -0.050 37.726 38.000 -0.373 0.000 1.092 438 I HN 0.912 nan 8.210 nan 0.000 0.442 439 G N -0.077 108.530 108.800 -0.321 0.000 3.371 439 G HA2 -0.061 3.857 3.960 -0.070 0.000 0.248 439 G HA3 -0.061 3.857 3.960 -0.070 0.000 0.248 439 G C 1.178 176.092 174.900 0.022 0.000 1.161 439 G CA -0.140 44.890 45.100 -0.115 0.000 0.796 439 G HN 0.445 nan 8.290 nan 0.000 0.539 440 Q N -0.127 119.590 119.800 -0.138 0.000 2.061 440 Q HA -0.210 4.088 4.340 -0.070 0.000 0.204 440 Q C 2.343 178.186 176.000 -0.263 0.000 0.984 440 Q CA 1.696 57.215 55.803 -0.473 0.000 0.846 440 Q CB 0.043 28.316 28.738 -0.776 0.000 0.902 440 Q HN 0.403 nan 8.270 nan 0.000 0.421 441 Q N -0.169 119.609 119.800 -0.037 0.000 2.079 441 Q HA -0.098 4.200 4.340 -0.070 0.000 0.200 441 Q C 1.639 177.795 176.000 0.259 0.000 0.974 441 Q CA 1.571 57.434 55.803 0.100 0.000 0.840 441 Q CB -0.462 28.373 28.738 0.162 0.000 0.898 441 Q HN 0.472 nan 8.270 nan 0.000 0.430 442 F N 0.683 120.764 119.950 0.219 0.000 2.065 442 F HA -0.318 4.167 4.527 -0.071 0.000 0.298 442 F C 2.017 177.892 175.800 0.124 0.000 1.112 442 F CA 1.516 59.702 58.000 0.309 0.000 1.212 442 F CB -0.232 39.030 39.000 0.436 0.000 0.975 442 F HN 0.114 nan 8.300 nan 0.000 0.476 443 A N -0.148 122.962 122.820 0.484 0.000 1.877 443 A HA -0.249 4.030 4.320 -0.070 0.000 0.216 443 A C 2.078 179.764 177.584 0.170 0.000 1.186 443 A CA 1.863 54.093 52.037 0.322 0.000 0.620 443 A CB -0.958 18.252 19.000 0.350 0.000 0.822 443 A HN 0.624 nan 8.150 nan 0.000 0.443 444 Q N -1.090 118.782 119.800 0.120 0.000 2.124 444 Q HA -0.138 4.160 4.340 -0.070 0.000 0.202 444 Q C 2.215 178.235 176.000 0.034 0.000 0.977 444 Q CA 1.709 57.567 55.803 0.091 0.000 0.850 444 Q CB -0.260 28.494 28.738 0.026 0.000 0.901 444 Q HN 0.733 nan 8.270 nan 0.000 0.429 445 M N 0.390 120.006 119.600 0.026 0.000 2.077 445 M HA -0.190 4.249 4.480 -0.070 0.000 0.261 445 M C 2.230 178.396 176.300 -0.224 0.000 1.070 445 M CA 1.741 57.044 55.300 0.005 0.000 1.125 445 M CB -0.360 32.373 32.600 0.221 0.000 1.339 445 M HN 0.226 nan 8.290 nan 0.000 0.409 446 E N 0.843 120.661 120.200 -0.637 0.000 2.110 446 E HA -0.167 4.141 4.350 -0.070 0.000 0.193 446 E C 1.768 178.167 176.600 -0.334 0.000 0.988 446 E CA 1.919 57.766 56.400 -0.922 0.000 0.804 446 E CB -0.716 28.271 29.700 -1.190 0.000 0.745 446 E HN 0.495 nan 8.360 nan 0.000 0.458 447 V N -0.454 119.368 119.914 -0.152 0.000 2.515 447 V HA -0.129 3.949 4.120 -0.070 0.000 0.250 447 V C 2.180 178.231 176.094 -0.072 0.000 1.058 447 V CA 1.541 63.799 62.300 -0.070 0.000 1.064 447 V CB -0.467 31.372 31.823 0.028 0.000 0.675 447 V HN 0.070 nan 8.190 nan 0.000 0.461 448 K N 0.410 120.776 120.400 -0.058 0.000 2.062 448 K HA 0.033 4.312 4.320 -0.070 0.000 0.205 448 K C 2.271 178.841 176.600 -0.048 0.000 1.051 448 K CA 1.409 57.669 56.287 -0.044 0.000 0.941 448 K CB -0.376 32.101 32.500 -0.038 0.000 0.719 448 K HN 0.509 nan 8.250 nan 0.000 0.440 449 V N 1.317 121.193 119.914 -0.064 0.000 2.295 449 V HA -0.217 3.862 4.120 -0.070 0.000 0.246 449 V C 2.458 178.532 176.094 -0.033 0.000 1.049 449 V CA 1.449 63.723 62.300 -0.044 0.000 1.024 449 V CB -0.366 31.446 31.823 -0.019 0.000 0.648 449 V HN 0.010 nan 8.190 nan 0.000 0.447 450 V N -0.650 119.234 119.914 -0.050 0.000 2.295 450 V HA -0.287 3.791 4.120 -0.070 0.000 0.246 450 V C 2.516 178.600 176.094 -0.017 0.000 1.049 450 V CA 1.973 64.257 62.300 -0.026 0.000 1.024 450 V CB -0.587 31.210 31.823 -0.042 0.000 0.648 450 V HN 0.402 nan 8.190 nan 0.000 0.447 451 M N -0.151 119.425 119.600 -0.040 0.000 2.117 451 M HA -0.134 4.305 4.480 -0.070 0.000 0.262 451 M C 2.424 178.728 176.300 0.008 0.000 1.065 451 M CA 2.214 57.494 55.300 -0.033 0.000 1.114 451 M CB -1.512 31.056 32.600 -0.054 0.000 1.361 451 M HN 0.416 nan 8.290 nan 0.000 0.408 452 A N 0.368 123.192 122.820 0.007 0.000 1.902 452 A HA -0.180 4.098 4.320 -0.070 0.000 0.217 452 A C 2.296 179.908 177.584 0.047 0.000 1.181 452 A CA 1.614 53.668 52.037 0.028 0.000 0.623 452 A CB -0.495 18.512 19.000 0.012 0.000 0.818 452 A HN 0.473 nan 8.150 nan 0.000 0.443 453 K N -0.457 119.967 120.400 0.040 0.000 2.062 453 K HA 0.026 4.304 4.320 -0.070 0.000 0.205 453 K C 1.911 178.566 176.600 0.091 0.000 1.051 453 K CA 1.121 57.443 56.287 0.059 0.000 0.941 453 K CB -0.382 32.146 32.500 0.046 0.000 0.719 453 K HN 0.473 nan 8.250 nan 0.000 0.440 454 L N 0.996 122.283 121.223 0.107 0.000 2.046 454 L HA -0.198 4.100 4.340 -0.070 0.000 0.208 454 L C 2.402 179.398 176.870 0.211 0.000 1.077 454 L CA 1.145 56.102 54.840 0.195 0.000 0.747 454 L CB -0.483 41.694 42.059 0.198 0.000 0.896 454 L HN 0.152 nan 8.230 nan 0.000 0.432 455 L N -0.718 120.594 121.223 0.148 0.000 2.141 455 L HA -0.228 4.071 4.340 -0.070 0.000 0.209 455 L C 2.685 179.626 176.870 0.119 0.000 1.094 455 L CA 1.102 56.026 54.840 0.140 0.000 0.763 455 L CB -0.394 41.728 42.059 0.105 0.000 0.908 455 L HN 0.365 nan 8.230 nan 0.000 0.437 456 Q N -0.185 119.680 119.800 0.108 0.000 2.079 456 Q HA -0.137 4.161 4.340 -0.070 0.000 0.200 456 Q C 2.001 178.061 176.000 0.100 0.000 0.974 456 Q CA 1.220 57.089 55.803 0.110 0.000 0.840 456 Q CB 0.291 29.093 28.738 0.107 0.000 0.898 456 Q HN 0.340 nan 8.270 nan 0.000 0.430 457 R N -1.075 119.478 120.500 0.089 0.000 2.373 457 R HA 0.322 4.620 4.340 -0.070 0.000 0.221 457 R C -0.116 176.189 176.300 0.009 0.000 0.893 457 R CA 0.149 56.285 56.100 0.060 0.000 1.049 457 R CB 0.943 31.281 30.300 0.064 0.000 1.119 457 R HN 0.175 nan 8.270 nan 0.000 0.535 458 L N 0.653 121.877 121.223 0.002 0.000 2.393 458 L HA 0.410 4.708 4.340 -0.070 0.000 0.260 458 L C -0.789 175.988 176.870 -0.156 0.000 1.002 458 L CA -0.801 53.947 54.840 -0.154 0.000 0.818 458 L CB 2.847 44.702 42.059 -0.340 0.000 1.369 458 L HN -0.160 nan 8.230 nan 0.000 0.412 459 E N 1.324 121.359 120.200 -0.275 0.000 2.171 459 E HA 0.582 4.891 4.350 -0.070 0.000 0.271 459 E C -1.608 174.764 176.600 -0.380 0.000 0.916 459 E CA -0.500 55.810 56.400 -0.151 0.000 0.774 459 E CB 2.056 31.709 29.700 -0.079 0.000 1.128 459 E HN 0.177 nan 8.360 nan 0.000 0.403 460 F N 1.256 121.209 119.950 0.004 0.000 2.492 460 F HA 0.541 5.026 4.527 -0.070 0.000 0.327 460 F C 0.282 176.083 175.800 0.002 0.000 1.079 460 F CA -0.847 57.152 58.000 -0.001 0.000 0.967 460 F CB 1.564 40.560 39.000 -0.006 0.000 1.169 460 F HN 0.115 nan 8.300 nan 0.000 0.472 461 R N 2.152 122.755 120.500 0.172 0.000 2.514 461 R HA 0.450 4.748 4.340 -0.070 0.000 0.296 461 R C -1.550 174.806 176.300 0.094 0.000 1.012 461 R CA -1.112 55.053 56.100 0.109 0.000 0.897 461 R CB 2.384 32.716 30.300 0.054 0.000 1.184 461 R HN 0.509 nan 8.270 nan 0.000 0.440 462 L N 3.163 124.431 121.223 0.076 0.000 2.426 462 L HA 0.141 4.439 4.340 -0.070 0.000 0.271 462 L C -0.220 176.654 176.870 0.007 0.000 1.169 462 L CA 0.108 54.960 54.840 0.021 0.000 0.836 462 L CB 1.137 43.187 42.059 -0.015 0.000 1.112 462 L HN 0.323 nan 8.230 nan 0.000 0.465 463 V N 7.243 127.147 119.914 -0.017 0.000 2.585 463 V HA 0.120 4.198 4.120 -0.070 0.000 0.296 463 V C -1.822 174.259 176.094 -0.021 0.000 1.035 463 V CA -1.084 61.207 62.300 -0.015 0.000 1.084 463 V CB 0.327 32.135 31.823 -0.024 0.000 0.953 463 V HN 0.789 nan 8.190 nan 0.000 0.483 464 P HA 0.211 nan 4.420 nan 0.000 0.264 464 P C 0.940 178.234 177.300 -0.009 0.000 1.183 464 P CA 1.488 64.592 63.100 0.007 0.000 0.763 464 P CB 0.520 32.229 31.700 0.014 0.000 0.807 465 G N 1.321 110.117 108.800 -0.008 0.000 2.284 465 G HA2 -0.186 3.732 3.960 -0.070 0.000 0.216 465 G HA3 -0.186 3.732 3.960 -0.070 0.000 0.216 465 G C 0.080 174.943 174.900 -0.061 0.000 1.009 465 G CA -0.514 44.574 45.100 -0.019 0.000 0.625 465 G HN 0.520 nan 8.290 nan 0.000 0.501 466 Q N 1.501 121.236 119.800 -0.110 0.000 2.330 466 Q HA 0.375 4.673 4.340 -0.070 0.000 0.279 466 Q C 0.886 176.703 176.000 -0.305 0.000 1.024 466 Q CA 0.503 56.185 55.803 -0.202 0.000 0.900 466 Q CB 0.659 29.248 28.738 -0.248 0.000 1.221 466 Q HN 0.615 nan 8.270 nan 0.000 0.396 467 R N 0.994 121.332 120.500 -0.270 0.000 2.553 467 R HA 0.319 4.617 4.340 -0.070 0.000 0.263 467 R C 0.316 176.366 176.300 -0.417 0.000 1.066 467 R CA -0.289 55.682 56.100 -0.216 0.000 1.135 467 R CB 0.547 30.811 30.300 -0.060 0.000 1.148 467 R HN 0.495 nan 8.270 nan 0.000 0.558 468 F N -0.541 119.415 119.950 0.009 0.000 2.639 468 F HA 0.273 4.817 4.527 0.028 0.000 0.302 468 F C 1.338 177.181 175.800 0.072 0.000 1.097 468 F CA -0.471 57.542 58.000 0.021 0.000 1.294 468 F CB 0.614 39.636 39.000 0.037 0.000 1.027 468 F HN 0.611 nan 8.300 nan 0.000 0.550 469 G N 0.442 109.342 108.800 0.165 0.000 2.621 469 G HA2 0.471 4.389 3.960 -0.070 0.000 0.271 469 G HA3 0.471 4.389 3.960 -0.070 0.000 0.271 469 G C -0.809 174.188 174.900 0.161 0.000 1.236 469 G CA -0.187 45.010 45.100 0.160 0.000 0.958 469 G HN -0.044 nan 8.290 nan 0.000 0.512 470 L N -0.888 120.434 121.223 0.166 0.000 2.303 470 L HA 0.585 4.883 4.340 -0.070 0.000 0.266 470 L C 0.226 177.130 176.870 0.056 0.000 1.011 470 L CA -0.663 54.288 54.840 0.185 0.000 0.818 470 L CB 2.163 44.371 42.059 0.249 0.000 1.326 470 L HN 0.829 nan 8.230 nan 0.000 0.435 471 Q N -0.536 119.281 119.800 0.029 0.000 2.456 471 Q HA 0.605 4.903 4.340 -0.070 0.000 0.284 471 Q C -1.385 174.594 176.000 -0.035 0.000 1.061 471 Q CA -0.891 54.895 55.803 -0.029 0.000 0.799 471 Q CB 2.478 31.192 28.738 -0.041 0.000 1.445 471 Q HN 0.510 nan 8.270 nan 0.000 0.411 472 E N 1.298 121.455 120.200 -0.072 0.000 2.129 472 E HA 0.183 4.491 4.350 -0.070 0.000 0.268 472 E C -1.119 175.469 176.600 -0.021 0.000 0.900 472 E CA -0.562 55.798 56.400 -0.067 0.000 0.755 472 E CB 1.026 30.624 29.700 -0.170 0.000 1.117 472 E HN 0.474 nan 8.360 nan 0.000 0.410 473 Q N 3.411 123.223 119.800 0.020 0.000 3.090 473 Q HA 0.328 4.626 4.340 -0.070 0.000 0.241 473 Q C 0.189 176.229 176.000 0.065 0.000 0.958 473 Q CA 0.257 56.077 55.803 0.027 0.000 0.715 473 Q CB 1.134 29.880 28.738 0.013 0.000 1.298 473 Q HN 0.740 nan 8.270 nan 0.000 0.468 474 A N 1.388 124.261 122.820 0.088 0.000 1.255 474 A HA -0.277 4.001 4.320 -0.070 0.000 0.250 474 A C 0.853 178.602 177.584 0.275 0.000 0.983 474 A CA 1.968 54.084 52.037 0.133 0.000 1.095 474 A CB -2.152 16.901 19.000 0.089 0.000 1.471 474 A HN 0.696 nan 8.150 nan 0.000 0.723 475 T N -0.386 114.294 114.554 0.210 0.000 2.862 475 T HA 0.699 5.007 4.350 -0.070 0.000 0.276 475 T C 0.308 175.161 174.700 0.255 0.000 0.974 475 T CA -0.292 61.982 62.100 0.291 0.000 0.966 475 T CB 1.027 69.993 68.868 0.163 0.000 1.072 475 T HN 0.939 nan 8.240 nan 0.000 0.538 476 L N 1.532 122.947 121.223 0.319 0.000 2.375 476 L HA 0.577 4.876 4.340 -0.070 0.000 0.271 476 L C 0.508 177.562 176.870 0.307 0.000 1.107 476 L CA -0.658 54.341 54.840 0.265 0.000 0.806 476 L CB 0.725 42.961 42.059 0.294 0.000 1.146 476 L HN 0.863 nan 8.230 nan 0.000 0.447 477 K N 1.698 122.162 120.400 0.108 0.000 2.548 477 K HA 0.598 4.876 4.320 -0.070 0.000 0.282 477 K C -3.064 173.205 176.600 -0.552 0.000 1.006 477 K CA -2.072 53.938 56.287 -0.462 0.000 0.892 477 K CB 1.529 33.845 32.500 -0.306 0.000 1.499 477 K HN 0.054 nan 8.250 nan 0.000 0.433 478 P HA -0.044 nan 4.420 nan 0.000 0.266 478 P C 0.553 177.721 177.300 -0.221 0.000 1.195 478 P CA -0.377 62.454 63.100 -0.450 0.000 0.768 478 P CB 0.439 31.848 31.700 -0.486 0.000 0.838 479 L N 3.092 124.252 121.223 -0.104 0.000 2.017 479 L HA -0.063 4.236 4.340 -0.070 0.000 0.208 479 L C 0.461 177.266 176.870 -0.108 0.000 1.073 479 L CA 2.100 56.894 54.840 -0.078 0.000 0.745 479 L CB -0.616 41.423 42.059 -0.034 0.000 0.894 479 L HN 0.273 nan 8.230 nan 0.000 0.432 480 D N -0.279 120.038 120.400 -0.138 0.000 2.277 480 D HA 0.291 4.889 4.640 -0.070 0.000 0.250 480 D C -1.930 174.264 176.300 -0.176 0.000 1.032 480 D CA -1.828 52.084 54.000 -0.146 0.000 0.947 480 D CB 1.009 41.713 40.800 -0.159 0.000 1.159 480 D HN 0.118 nan 8.370 nan 0.000 0.460 481 P HA 0.014 nan 4.420 nan 0.000 0.258 481 P C -0.195 177.006 177.300 -0.165 0.000 1.403 481 P CA -0.005 63.001 63.100 -0.157 0.000 0.826 481 P CB 0.079 31.708 31.700 -0.118 0.000 1.414 482 V N -1.643 118.157 119.914 -0.190 0.000 5.820 482 V HA -0.249 3.829 4.120 -0.070 0.000 0.300 482 V C 0.703 176.725 176.094 -0.120 0.000 0.585 482 V CA 0.518 62.706 62.300 -0.186 0.000 0.629 482 V CB -2.553 29.145 31.823 -0.208 0.000 0.291 482 V HN 0.283 nan 8.190 nan 0.000 0.887 483 L N 0.658 121.820 121.223 -0.102 0.000 2.410 483 L HA 0.367 4.665 4.340 -0.070 0.000 0.273 483 L C 0.411 177.266 176.870 -0.026 0.000 1.144 483 L CA 0.279 55.086 54.840 -0.054 0.000 0.863 483 L CB 0.817 42.845 42.059 -0.051 0.000 1.140 483 L HN 0.553 nan 8.230 nan 0.000 0.463 484 C N 1.156 120.471 119.300 0.024 0.000 2.889 484 C HA 0.675 5.093 4.460 -0.070 0.000 0.307 484 C C 0.462 175.485 174.990 0.055 0.000 1.251 484 C CA -0.695 58.367 59.018 0.074 0.000 1.593 484 C CB 2.163 30.034 27.740 0.218 0.000 2.104 484 C HN 0.843 nan 8.230 nan 0.000 0.476 485 T N 0.229 114.806 114.554 0.038 0.000 2.925 485 T HA 0.863 5.171 4.350 -0.070 0.000 0.285 485 T C -0.968 173.700 174.700 -0.054 0.000 1.021 485 T CA -0.515 61.582 62.100 -0.005 0.000 1.042 485 T CB 0.981 69.843 68.868 -0.010 0.000 1.037 485 T HN 0.349 nan 8.240 nan 0.000 0.481 486 L N 1.255 122.409 121.223 -0.115 0.000 2.354 486 L HA 0.757 5.055 4.340 -0.070 0.000 0.264 486 L C 0.090 176.852 176.870 -0.180 0.000 1.008 486 L CA -0.890 53.802 54.840 -0.246 0.000 0.819 486 L CB 2.177 44.048 42.059 -0.314 0.000 1.339 486 L HN 0.597 nan 8.230 nan 0.000 0.420 487 R N 0.879 121.252 120.500 -0.212 0.000 2.725 487 R HA 0.553 4.851 4.340 -0.070 0.000 0.277 487 R C -2.765 173.448 176.300 -0.144 0.000 0.987 487 R CA -2.056 53.962 56.100 -0.136 0.000 0.901 487 R CB 2.178 32.420 30.300 -0.097 0.000 1.207 487 R HN 0.233 nan 8.270 nan 0.000 0.463 488 P HA 0.241 nan 4.420 nan 0.000 0.275 488 P C -0.681 176.579 177.300 -0.067 0.000 1.227 488 P CA -0.260 62.795 63.100 -0.074 0.000 0.781 488 P CB 0.794 32.468 31.700 -0.044 0.000 0.906 489 R N 1.920 122.389 120.500 -0.053 0.000 2.740 489 R HA 0.611 4.909 4.340 -0.070 0.000 0.282 489 R C 0.464 176.738 176.300 -0.042 0.000 0.969 489 R CA -0.087 55.984 56.100 -0.049 0.000 0.918 489 R CB 1.030 31.311 30.300 -0.031 0.000 1.175 489 R HN 0.704 nan 8.270 nan 0.000 0.464 490 G N 2.382 111.120 108.800 -0.103 0.000 2.582 490 G HA2 -0.353 3.565 3.960 -0.070 0.000 0.288 490 G HA3 -0.353 3.565 3.960 -0.070 0.000 0.288 490 G C -0.471 174.328 174.900 -0.170 0.000 1.247 490 G CA 0.327 45.306 45.100 -0.201 0.000 0.972 490 G HN 0.676 nan 8.290 nan 0.000 0.557 491 W N 0.000 121.308 121.300 0.013 0.000 2.388 491 W HA 0.000 4.618 4.660 -0.069 0.000 0.303 491 W CA 0.000 57.353 57.345 0.013 0.000 1.226 491 W CB 0.000 29.470 29.460 0.017 0.000 1.126 491 W HN 0.000 nan 8.180 nan 0.000 0.535