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 3izo_1_A DATA FIRST_RESID 37 DATA SEQUENCE DPPFVPPRYL RPTGGRNSIR YSELAPLFDT TRVYLVDNKS TDVASLNYQN DATA SEQUENCE DHSNFLTTVI QNNDYSPGEA STQTINLDDR SHWGGDLKTI LHTNMPNVNE DATA SEQUENCE FMFTNKFKAR VMVSRLPTKD NQVELKYEWV EFTLPEGNYS ETMTIDLMNN DATA SEQUENCE AIVEHYLKVG RQNGVLESDI GVKFDTRNFR LGFDPVTGLV MPGVYTNEAF DATA SEQUENCE HPDIILLPGC GVDFTHSRLS NLLGIRKRQP FQEGFRITYD DLEGGNIPAL DATA SEQUENCE LDVDAYQASL XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXKK PVIKPLTEDS DATA SEQUENCE KKRSYNLISN DSTFTQYRSW YLAYNYGDPQ TGIRSWTLLC TPDVTCGSEQ DATA SEQUENCE VYWSLPDMMQ DPVTFRSTRQ ISNFPVVGAE LLPVHSKSFY NDQAVYSQLI DATA SEQUENCE RQFTSLTHVF NRFPENQILA RPPAPTITTV SENVPALTDH GTLPLRNSIG DATA SEQUENCE GVQRVTITDA RRRTCPYVYK ALGIVSPRVL SSR 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 37 D HA 0.000 nan 4.640 nan 0.000 0.175 37 D C 0.000 176.340 176.300 0.066 0.000 2.045 37 D CA 0.000 54.038 54.000 0.062 0.000 0.868 37 D CB 0.000 40.833 40.800 0.056 0.000 0.688 38 P HA 0.340 nan 4.420 nan 0.000 0.276 38 P C -2.058 175.255 177.300 0.023 0.000 1.261 38 P CA -0.773 62.350 63.100 0.039 0.000 0.800 38 P CB 0.634 32.360 31.700 0.042 0.000 1.066 39 P HA -0.004 nan 4.420 nan 0.000 0.263 39 P C 0.574 177.409 177.300 -0.775 0.000 1.386 39 P CA -0.243 62.599 63.100 -0.429 0.000 0.797 39 P CB -0.721 30.788 31.700 -0.319 0.000 1.381 40 F N -2.662 117.291 119.950 0.005 0.000 1.744 40 F HA -0.381 4.146 4.527 0.000 0.000 0.110 40 F C 0.291 176.096 175.800 0.008 0.000 0.378 40 F CA 0.237 58.241 58.000 0.006 0.000 0.566 40 F CB -2.056 36.947 39.000 0.005 0.000 0.707 40 F HN -0.117 nan 8.300 nan 0.000 0.655 41 V N -1.193 118.978 119.914 0.429 0.000 3.556 41 V HA -0.092 4.028 4.120 0.000 0.000 0.463 41 V C -1.844 174.328 176.094 0.130 0.000 0.681 41 V CA -0.677 61.758 62.300 0.224 0.000 1.957 41 V CB -1.840 30.019 31.823 0.060 0.000 2.397 41 V HN 1.002 nan 8.190 nan 0.000 0.496 42 P HA 0.484 nan 4.420 nan 0.000 0.275 42 P C -2.266 175.083 177.300 0.081 0.000 1.227 42 P CA -0.974 62.180 63.100 0.091 0.000 0.781 42 P CB 0.276 32.027 31.700 0.085 0.000 0.906 43 P HA 0.206 nan 4.420 nan 0.000 0.271 43 P C -0.173 177.198 177.300 0.119 0.000 1.216 43 P CA -0.124 63.025 63.100 0.081 0.000 0.776 43 P CB 0.448 32.191 31.700 0.071 0.000 0.881 44 R N 2.146 122.708 120.500 0.102 0.000 2.460 44 R HA 0.568 4.908 4.340 0.000 0.000 0.303 44 R C -0.961 175.424 176.300 0.142 0.000 0.968 44 R CA -0.922 55.236 56.100 0.096 0.000 0.889 44 R CB 0.756 31.062 30.300 0.011 0.000 1.123 44 R HN 0.532 nan 8.270 nan 0.000 0.455 45 Y N 1.222 121.532 120.300 0.017 0.000 2.341 45 Y HA 0.455 5.005 4.550 0.000 0.000 0.338 45 Y C -0.623 175.293 175.900 0.025 0.000 0.965 45 Y CA -1.519 56.594 58.100 0.021 0.000 1.108 45 Y CB 1.061 39.534 38.460 0.021 0.000 1.180 45 Y HN 0.395 nan 8.280 nan 0.000 0.458 46 L N 4.523 125.760 121.223 0.024 0.000 2.499 46 L HA 0.193 4.533 4.340 0.000 0.000 0.281 46 L C 0.921 177.802 176.870 0.018 0.000 1.234 46 L CA -0.136 54.693 54.840 -0.018 0.000 0.839 46 L CB 0.343 42.430 42.059 0.046 0.000 1.104 46 L HN 0.786 nan 8.230 nan 0.000 0.500 47 R N 3.386 123.893 120.500 0.012 0.000 2.594 47 R HA 0.218 4.558 4.340 0.000 0.000 0.272 47 R C -2.159 174.254 176.300 0.189 0.000 1.074 47 R CA -1.328 54.832 56.100 0.100 0.000 1.105 47 R CB 0.517 30.884 30.300 0.111 0.000 1.008 47 R HN 0.367 nan 8.270 nan 0.000 0.472 48 P HA 0.021 nan 4.420 nan 0.000 0.267 48 P C -1.004 176.347 177.300 0.085 0.000 1.209 48 P CA 0.122 63.298 63.100 0.125 0.000 0.763 48 P CB 0.792 32.553 31.700 0.103 0.000 0.816 49 T N 1.958 116.530 114.554 0.030 0.000 3.629 49 T HA 0.523 4.873 4.350 0.000 0.000 0.317 49 T C 0.596 175.230 174.700 -0.109 0.000 1.690 49 T CA -0.225 61.815 62.100 -0.100 0.000 1.276 49 T CB -0.376 68.473 68.868 -0.033 0.000 1.205 49 T HN 0.756 nan 8.240 nan 0.000 0.824 50 G N 0.051 108.785 108.800 -0.110 0.000 2.299 50 G HA2 0.444 4.404 3.960 0.000 0.000 0.219 50 G HA3 0.444 4.404 3.960 0.000 0.000 0.219 50 G C 0.013 174.911 174.900 -0.004 0.000 2.786 50 G CA -0.176 44.892 45.100 -0.053 0.000 1.025 50 G HN 0.856 nan 8.290 nan 0.000 0.582 51 G N 0.836 109.644 108.800 0.013 0.000 2.229 51 G HA2 0.098 4.058 3.960 0.000 0.000 0.089 51 G HA3 0.098 4.058 3.960 0.000 0.000 0.089 51 G C 0.975 175.901 174.900 0.044 0.000 0.832 51 G CA 0.658 45.781 45.100 0.039 0.000 1.234 51 G HN 0.557 nan 8.290 nan 0.000 0.466 52 R N 0.439 120.955 120.500 0.026 0.000 2.094 52 R HA 0.002 4.342 4.340 0.000 0.000 0.239 52 R C -0.069 176.202 176.300 -0.049 0.000 1.137 52 R CA 1.621 57.716 56.100 -0.008 0.000 0.943 52 R CB -0.174 30.131 30.300 0.010 0.000 0.850 52 R HN 0.311 nan 8.270 nan 0.000 0.433 53 N N -0.048 118.656 118.700 0.007 0.000 2.648 53 N HA 0.132 4.872 4.740 0.000 0.000 0.261 53 N C -1.688 173.802 175.510 -0.034 0.000 1.138 53 N CA -0.005 53.059 53.050 0.023 0.000 0.804 53 N CB 2.079 40.659 38.487 0.156 0.000 1.237 53 N HN -0.068 nan 8.380 nan 0.000 0.532 54 S N 1.821 117.572 115.700 0.086 0.000 2.582 54 S HA 0.304 4.774 4.470 0.000 0.000 0.296 54 S C -1.466 173.226 174.600 0.154 0.000 1.118 54 S CA -0.659 57.515 58.200 -0.043 0.000 0.947 54 S CB 0.811 63.904 63.200 -0.178 0.000 1.131 54 S HN 0.459 nan 8.310 nan 0.000 0.453 55 I N 5.383 126.000 120.570 0.078 0.000 2.328 55 I HA 0.497 4.667 4.170 0.000 0.000 0.287 55 I C -0.140 175.956 176.117 -0.035 0.000 1.012 55 I CA -0.687 60.584 61.300 -0.048 0.000 1.195 55 I CB 0.469 38.318 38.000 -0.252 0.000 1.350 55 I HN 0.652 nan 8.210 nan 0.000 0.464 56 R N 5.728 126.214 120.500 -0.023 0.000 2.490 56 R HA 0.061 4.401 4.340 0.000 0.000 0.280 56 R C -0.379 175.951 176.300 0.049 0.000 1.077 56 R CA -0.062 56.044 56.100 0.011 0.000 1.065 56 R CB 0.742 31.038 30.300 -0.005 0.000 1.003 56 R HN 0.672 nan 8.270 nan 0.000 0.470 57 Y N 1.876 122.147 120.300 -0.049 0.000 2.636 57 Y HA 0.122 4.672 4.550 0.000 0.000 0.260 57 Y C 1.024 176.911 175.900 -0.022 0.000 1.177 57 Y CA 0.228 58.305 58.100 -0.038 0.000 1.209 57 Y CB 0.269 38.712 38.460 -0.028 0.000 1.166 57 Y HN 0.838 nan 8.280 nan 0.000 0.531 58 S N -0.693 114.907 115.700 -0.167 0.000 1.799 58 S HA -0.264 4.206 4.470 0.000 0.000 0.230 58 S C 0.559 175.048 174.600 -0.185 0.000 0.932 58 S CA 2.029 60.105 58.200 -0.207 0.000 1.516 58 S CB -1.142 61.889 63.200 -0.282 0.000 1.962 58 S HN 0.667 nan 8.310 nan 0.000 0.542 59 E N 0.200 120.210 120.200 -0.317 0.000 2.573 59 E HA 0.718 5.068 4.350 0.000 0.000 0.218 59 E C 1.392 178.219 176.600 0.379 0.000 0.777 59 E CA -0.184 56.187 56.400 -0.047 0.000 0.970 59 E CB -0.057 29.577 29.700 -0.110 0.000 1.666 59 E HN 0.490 nan 8.360 nan 0.000 0.384 60 L N -0.875 120.589 121.223 0.401 0.000 5.891 60 L HA -0.355 3.985 4.340 0.000 0.000 0.053 60 L C 0.188 177.148 176.870 0.150 0.000 2.528 60 L CA 1.603 56.598 54.840 0.257 0.000 1.612 60 L CB -1.323 40.775 42.059 0.065 0.000 2.817 60 L HN 0.686 nan 8.230 nan 0.000 0.990 61 A N -0.449 122.431 122.820 0.101 0.000 2.456 61 A HA 0.716 5.036 4.320 0.000 0.000 0.288 61 A C -2.580 175.025 177.584 0.035 0.000 1.042 61 A CA -0.853 51.219 52.037 0.058 0.000 0.738 61 A CB 1.186 20.207 19.000 0.034 0.000 1.266 61 A HN 0.309 nan 8.150 nan 0.000 0.407 62 P HA 0.287 nan 4.420 nan 0.000 0.265 62 P C -0.541 176.717 177.300 -0.071 0.000 1.187 62 P CA 0.098 63.182 63.100 -0.028 0.000 0.766 62 P CB 0.469 32.126 31.700 -0.072 0.000 0.820 63 L N 2.852 124.046 121.223 -0.049 0.000 2.330 63 L HA 0.497 4.837 4.340 0.000 0.000 0.271 63 L C 0.020 176.892 176.870 0.003 0.000 1.013 63 L CA -0.774 54.074 54.840 0.013 0.000 0.816 63 L CB 0.773 42.865 42.059 0.054 0.000 1.287 63 L HN 0.180 nan 8.230 nan 0.000 0.435 64 F N 0.511 120.517 119.950 0.093 0.000 2.110 64 F HA 0.113 4.640 4.527 0.000 0.000 0.267 64 F C 0.774 176.678 175.800 0.173 0.000 1.141 64 F CA -0.025 58.043 58.000 0.114 0.000 1.197 64 F CB 0.054 39.087 39.000 0.055 0.000 1.674 64 F HN 0.580 nan 8.300 nan 0.000 0.512 65 D N -0.755 119.863 120.400 0.364 0.000 2.378 65 D HA -0.007 4.633 4.640 0.000 0.000 0.238 65 D C -0.331 176.098 176.300 0.214 0.000 1.180 65 D CA 0.370 54.513 54.000 0.238 0.000 0.895 65 D CB 0.397 41.232 40.800 0.058 0.000 1.192 65 D HN 0.570 nan 8.370 nan 0.000 0.438 66 T N -0.438 114.247 114.554 0.219 0.000 3.530 66 T HA -0.084 4.266 4.350 0.000 0.000 0.410 66 T C 0.064 174.835 174.700 0.118 0.000 0.765 66 T CA 0.826 63.012 62.100 0.143 0.000 2.161 66 T CB -2.191 66.726 68.868 0.082 0.000 1.725 66 T HN 0.950 nan 8.240 nan 0.000 0.748 67 T N -0.795 113.827 114.554 0.112 0.000 2.927 67 T HA 0.805 5.155 4.350 0.000 0.000 0.286 67 T C -0.301 174.349 174.700 -0.084 0.000 1.040 67 T CA -1.228 60.879 62.100 0.010 0.000 1.010 67 T CB 2.724 71.574 68.868 -0.029 0.000 1.177 67 T HN 0.563 nan 8.240 nan 0.000 0.546 68 R N 0.711 121.101 120.500 -0.183 0.000 2.502 68 R HA 0.565 4.905 4.340 0.000 0.000 0.300 68 R C -1.404 174.540 176.300 -0.592 0.000 0.984 68 R CA -0.826 55.035 56.100 -0.397 0.000 0.882 68 R CB 1.627 31.629 30.300 -0.496 0.000 1.180 68 R HN 0.739 nan 8.270 nan 0.000 0.444 69 V N 2.236 121.860 119.914 -0.484 0.000 2.275 69 V HA 0.459 4.579 4.120 0.000 0.000 0.272 69 V C -0.828 175.087 176.094 -0.297 0.000 1.028 69 V CA -0.916 61.180 62.300 -0.341 0.000 0.810 69 V CB -0.001 31.708 31.823 -0.189 0.000 1.043 69 V HN 0.532 nan 8.190 nan 0.000 0.453 70 Y N 4.605 124.902 120.300 -0.004 0.000 2.346 70 Y HA 0.655 5.205 4.550 0.000 0.000 0.330 70 Y C 0.080 175.992 175.900 0.019 0.000 1.178 70 Y CA -0.990 57.115 58.100 0.008 0.000 1.331 70 Y CB 1.034 39.502 38.460 0.013 0.000 1.253 70 Y HN 0.504 nan 8.280 nan 0.000 0.529 71 L N 4.392 125.723 121.223 0.180 0.000 2.457 71 L HA 0.368 4.708 4.340 0.000 0.000 0.252 71 L C -0.240 176.737 176.870 0.178 0.000 1.132 71 L CA -0.117 54.806 54.840 0.139 0.000 0.938 71 L CB 0.978 43.087 42.059 0.084 0.000 1.246 71 L HN 0.540 nan 8.230 nan 0.000 0.476 72 V N 1.941 121.957 119.914 0.169 0.000 3.036 72 V HA 0.264 4.384 4.120 0.000 0.000 0.308 72 V C 0.905 177.096 176.094 0.162 0.000 1.070 72 V CA 0.033 62.416 62.300 0.138 0.000 1.056 72 V CB 1.710 33.571 31.823 0.063 0.000 1.084 72 V HN 0.872 nan 8.190 nan 0.000 0.471 73 D N 1.517 121.919 120.400 0.003 0.000 2.360 73 D HA -0.039 4.601 4.640 0.000 0.000 0.210 73 D C 0.790 176.892 176.300 -0.329 0.000 1.047 73 D CA 0.172 53.958 54.000 -0.357 0.000 0.854 73 D CB -0.118 40.297 40.800 -0.641 0.000 0.936 73 D HN 0.500 nan 8.370 nan 0.000 0.514 74 N N 0.548 119.168 118.700 -0.132 0.000 2.461 74 N HA -0.029 4.711 4.740 0.000 0.000 0.188 74 N C 1.070 176.547 175.510 -0.055 0.000 1.134 74 N CA 0.304 53.301 53.050 -0.089 0.000 0.878 74 N CB 0.409 38.865 38.487 -0.051 0.000 0.972 74 N HN 0.110 nan 8.380 nan 0.000 0.456 75 K N -0.330 120.052 120.400 -0.031 0.000 2.367 75 K HA 0.292 4.612 4.320 0.000 0.000 0.194 75 K C 1.590 178.202 176.600 0.019 0.000 1.027 75 K CA 0.122 56.419 56.287 0.015 0.000 1.075 75 K CB 0.263 32.802 32.500 0.065 0.000 0.845 75 K HN -0.152 nan 8.250 nan 0.000 0.529 76 S N -0.437 115.244 115.700 -0.033 0.000 2.368 76 S HA -0.119 4.351 4.470 0.000 0.000 0.225 76 S C 1.616 176.200 174.600 -0.028 0.000 1.030 76 S CA 1.763 59.953 58.200 -0.015 0.000 0.999 76 S CB -0.303 62.810 63.200 -0.145 0.000 0.844 76 S HN 0.384 nan 8.310 nan 0.000 0.459 77 T N 2.205 116.725 114.554 -0.056 0.000 2.720 77 T HA -0.122 4.228 4.350 0.000 0.000 0.268 77 T C 1.361 176.047 174.700 -0.023 0.000 1.037 77 T CA 1.453 63.517 62.100 -0.061 0.000 1.144 77 T CB -0.466 68.365 68.868 -0.062 0.000 0.864 77 T HN 0.306 nan 8.240 nan 0.000 0.444 78 D N 0.703 121.100 120.400 -0.006 0.000 2.178 78 D HA -0.023 4.617 4.640 0.000 0.000 0.202 78 D C 1.798 178.113 176.300 0.025 0.000 0.974 78 D CA 0.530 54.536 54.000 0.010 0.000 0.841 78 D CB -0.218 40.588 40.800 0.011 0.000 0.953 78 D HN 0.239 nan 8.370 nan 0.000 0.478 79 V N 1.250 121.185 119.914 0.036 0.000 3.623 79 V HA 0.075 4.195 4.120 0.000 0.000 0.274 79 V C 1.027 177.170 176.094 0.081 0.000 1.244 79 V CA 0.056 62.388 62.300 0.052 0.000 1.182 79 V CB -1.437 30.427 31.823 0.068 0.000 0.925 79 V HN 0.125 nan 8.190 nan 0.000 0.462 80 A N 1.753 124.627 122.820 0.090 0.000 2.453 80 A HA 0.130 4.450 4.320 0.000 0.000 0.293 80 A C 1.258 178.986 177.584 0.240 0.000 1.022 80 A CA 1.265 53.422 52.037 0.201 0.000 1.078 80 A CB -0.744 18.385 19.000 0.215 0.000 0.846 80 A HN 1.484 nan 8.150 nan 0.000 0.473 81 S N -0.278 115.595 115.700 0.289 0.000 4.644 81 S HA -0.066 4.404 4.470 0.000 0.000 0.044 81 S C 0.457 175.134 174.600 0.128 0.000 0.859 81 S CA 0.379 58.671 58.200 0.154 0.000 0.954 81 S CB -1.474 61.764 63.200 0.063 0.000 0.400 81 S HN 0.662 nan 8.310 nan 0.000 0.800 82 L N 0.544 121.856 121.223 0.150 0.000 2.678 82 L HA 0.469 4.809 4.340 0.000 0.000 0.211 82 L C 0.872 177.820 176.870 0.128 0.000 1.043 82 L CA 0.160 55.068 54.840 0.112 0.000 0.881 82 L CB -0.174 41.936 42.059 0.084 0.000 1.361 82 L HN 0.134 nan 8.230 nan 0.000 0.484 83 N N -0.198 118.580 118.700 0.130 0.000 2.322 83 N HA 0.019 4.759 4.740 0.000 0.000 0.216 83 N C 0.140 175.680 175.510 0.050 0.000 1.144 83 N CA 0.159 53.270 53.050 0.102 0.000 0.830 83 N CB 0.012 38.563 38.487 0.107 0.000 1.034 83 N HN 0.227 nan 8.380 nan 0.000 0.484 84 Y N 0.981 121.295 120.300 0.023 0.000 2.885 84 Y HA 0.021 4.571 4.550 0.000 0.000 0.380 84 Y C 1.108 177.009 175.900 0.003 0.000 1.064 84 Y CA 0.705 58.809 58.100 0.007 0.000 1.676 84 Y CB -0.013 38.449 38.460 0.003 0.000 1.633 84 Y HN 0.157 nan 8.280 nan 0.000 0.473 85 Q N -1.835 118.019 119.800 0.090 0.000 1.527 85 Q HA 0.049 4.389 4.340 0.000 0.000 0.160 85 Q C -0.533 175.480 176.000 0.021 0.000 0.633 85 Q CA -0.132 55.707 55.803 0.061 0.000 0.681 85 Q CB 0.315 29.097 28.738 0.074 0.000 1.163 85 Q HN 0.152 nan 8.270 nan 0.000 0.361 86 N N 2.662 121.381 118.700 0.032 0.000 2.399 86 N HA 0.160 4.900 4.740 0.000 0.000 0.295 86 N C -1.397 174.125 175.510 0.020 0.000 1.048 86 N CA -0.090 52.979 53.050 0.032 0.000 0.886 86 N CB 1.441 39.973 38.487 0.074 0.000 1.185 86 N HN 0.127 nan 8.380 nan 0.000 0.487 87 D N 0.749 121.137 120.400 -0.021 0.000 2.485 87 D HA 0.169 4.809 4.640 0.000 0.000 0.221 87 D C 0.231 176.540 176.300 0.015 0.000 1.112 87 D CA -0.325 53.628 54.000 -0.078 0.000 0.911 87 D CB -0.348 40.348 40.800 -0.173 0.000 1.019 87 D HN 0.625 nan 8.370 nan 0.000 0.516 88 H N 0.461 119.488 119.070 -0.071 0.000 3.329 88 H HA -0.220 4.336 4.556 0.000 0.000 0.245 88 H C 0.511 175.963 175.328 0.207 0.000 1.099 88 H CA 0.907 56.931 56.048 -0.040 0.000 1.186 88 H CB -0.852 28.804 29.762 -0.176 0.000 1.243 88 H HN 0.401 nan 8.280 nan 0.000 0.319 89 S N 0.270 116.125 115.700 0.259 0.000 2.502 89 S HA -0.003 4.467 4.470 0.000 0.000 0.228 89 S C 1.080 175.726 174.600 0.077 0.000 1.061 89 S CA 0.639 58.906 58.200 0.112 0.000 0.935 89 S CB 0.369 63.573 63.200 0.007 0.000 0.809 89 S HN 0.585 nan 8.310 nan 0.000 0.510 90 N N 1.286 120.058 118.700 0.120 0.000 2.651 90 N HA 0.169 4.909 4.740 0.000 0.000 0.277 90 N C -0.704 174.823 175.510 0.029 0.000 1.787 90 N CA -0.626 52.431 53.050 0.011 0.000 0.818 90 N CB -0.934 37.590 38.487 0.062 0.000 1.316 90 N HN 0.351 nan 8.380 nan 0.000 0.503 91 F N -0.372 119.578 119.950 -0.001 0.000 2.378 91 F HA 0.735 5.262 4.527 0.000 0.000 0.325 91 F C -0.271 175.525 175.800 -0.007 0.000 1.097 91 F CA -1.227 56.775 58.000 0.003 0.000 1.079 91 F CB 0.804 39.808 39.000 0.008 0.000 1.240 91 F HN -0.154 nan 8.300 nan 0.000 0.519 92 L N 1.664 122.947 121.223 0.099 0.000 2.322 92 L HA 0.593 4.933 4.340 0.000 0.000 0.279 92 L C 0.103 177.047 176.870 0.124 0.000 1.036 92 L CA -0.560 54.283 54.840 0.005 0.000 0.807 92 L CB 1.876 43.947 42.059 0.021 0.000 1.226 92 L HN 0.926 nan 8.230 nan 0.000 0.433 93 T N -0.099 114.486 114.554 0.052 0.000 2.903 93 T HA 0.468 4.818 4.350 0.000 0.000 0.299 93 T C -0.577 174.156 174.700 0.055 0.000 1.093 93 T CA -0.551 61.615 62.100 0.110 0.000 1.002 93 T CB 1.478 70.454 68.868 0.181 0.000 1.127 93 T HN 0.643 nan 8.240 nan 0.000 0.488 94 T N 1.765 116.357 114.554 0.064 0.000 2.747 94 T HA 0.418 4.768 4.350 0.000 0.000 0.301 94 T C 0.628 175.366 174.700 0.063 0.000 0.952 94 T CA -0.633 61.496 62.100 0.049 0.000 0.983 94 T CB 0.503 69.398 68.868 0.045 0.000 0.930 94 T HN 0.351 nan 8.240 nan 0.000 0.494 95 V N 5.143 125.088 119.914 0.051 0.000 3.219 95 V HA 0.088 4.208 4.120 0.000 0.000 0.377 95 V C 1.068 177.209 176.094 0.077 0.000 1.275 95 V CA -0.059 62.280 62.300 0.064 0.000 1.366 95 V CB -1.561 30.278 31.823 0.026 0.000 1.282 95 V HN 0.820 nan 8.190 nan 0.000 0.487 96 I N -0.406 120.220 120.570 0.093 0.000 2.956 96 I HA 0.120 4.290 4.170 0.000 0.000 0.233 96 I C 0.957 177.160 176.117 0.144 0.000 1.054 96 I CA 0.501 61.880 61.300 0.133 0.000 1.456 96 I CB -0.989 37.091 38.000 0.134 0.000 1.297 96 I HN 0.387 nan 8.210 nan 0.000 0.448 97 Q N 1.602 121.477 119.800 0.125 0.000 2.416 97 Q HA -0.210 4.130 4.340 0.000 0.000 0.353 97 Q C 0.412 176.470 176.000 0.095 0.000 1.408 97 Q CA 0.241 56.104 55.803 0.100 0.000 0.939 97 Q CB -1.122 27.670 28.738 0.091 0.000 1.112 97 Q HN 0.422 nan 8.270 nan 0.000 0.321 98 N N 0.914 119.687 118.700 0.122 0.000 2.420 98 N HA 0.033 4.773 4.740 0.000 0.000 0.185 98 N C 0.396 175.945 175.510 0.065 0.000 1.033 98 N CA 1.436 54.554 53.050 0.114 0.000 0.879 98 N CB 0.432 39.044 38.487 0.208 0.000 1.071 98 N HN 0.595 nan 8.380 nan 0.000 0.437 99 N N -0.535 118.213 118.700 0.080 0.000 2.974 99 N HA -0.117 4.623 4.740 0.000 0.000 0.191 99 N C -0.774 174.773 175.510 0.061 0.000 0.960 99 N CA 1.129 54.212 53.050 0.055 0.000 1.054 99 N CB -1.277 37.226 38.487 0.026 0.000 1.002 99 N HN 0.635 nan 8.380 nan 0.000 0.549 100 D N -1.537 118.914 120.400 0.085 0.000 2.525 100 D HA 0.035 4.675 4.640 0.000 0.000 0.231 100 D C 0.285 176.674 176.300 0.148 0.000 1.216 100 D CA -0.012 54.033 54.000 0.075 0.000 0.813 100 D CB -0.452 40.364 40.800 0.025 0.000 1.108 100 D HN 0.155 nan 8.370 nan 0.000 0.524 101 Y N 2.025 122.344 120.300 0.033 0.000 2.676 101 Y HA 0.402 4.952 4.550 0.000 0.000 0.331 101 Y C 0.189 176.103 175.900 0.024 0.000 1.128 101 Y CA -0.918 57.200 58.100 0.029 0.000 1.360 101 Y CB -1.007 37.475 38.460 0.036 0.000 1.176 101 Y HN -0.074 nan 8.280 nan 0.000 0.518 102 S N -0.607 115.195 115.700 0.171 0.000 3.654 102 S HA -0.196 4.274 4.470 0.000 0.000 0.640 102 S C -1.340 173.283 174.600 0.038 0.000 2.223 102 S CA -0.033 58.212 58.200 0.075 0.000 2.391 102 S CB -1.190 62.037 63.200 0.044 0.000 0.328 102 S HN 0.310 nan 8.310 nan 0.000 1.790 103 P HA 0.052 nan 4.420 nan 0.000 0.199 103 P C 0.702 177.999 177.300 -0.006 0.000 1.085 103 P CA 1.509 64.614 63.100 0.009 0.000 0.924 103 P CB -0.300 31.404 31.700 0.006 0.000 0.736 104 G N -0.650 108.135 108.800 -0.025 0.000 2.338 104 G HA2 0.500 4.460 3.960 0.000 0.000 0.298 104 G HA3 0.500 4.460 3.960 0.000 0.000 0.298 104 G C -0.663 174.173 174.900 -0.107 0.000 1.140 104 G CA 0.225 45.302 45.100 -0.039 0.000 0.860 104 G HN 0.218 nan 8.290 nan 0.000 0.470 105 E N 0.308 120.442 120.200 -0.111 0.000 2.421 105 E HA 0.486 4.836 4.350 0.000 0.000 0.278 105 E C -0.145 176.397 176.600 -0.097 0.000 1.141 105 E CA 0.286 56.563 56.400 -0.204 0.000 0.880 105 E CB 0.604 30.010 29.700 -0.490 0.000 1.381 105 E HN 1.876 nan 8.360 nan 0.000 0.436 106 A N 0.631 123.397 122.820 -0.090 0.000 2.876 106 A HA -0.164 4.156 4.320 0.000 0.000 0.287 106 A C 1.093 178.663 177.584 -0.024 0.000 1.455 106 A CA 1.403 53.429 52.037 -0.018 0.000 0.744 106 A CB -2.398 16.622 19.000 0.033 0.000 1.041 106 A HN 0.636 nan 8.150 nan 0.000 0.500 107 S N -0.955 114.723 115.700 -0.037 0.000 2.425 107 S HA -0.033 4.437 4.470 0.000 0.000 0.225 107 S C 2.120 176.704 174.600 -0.026 0.000 1.024 107 S CA 2.212 60.396 58.200 -0.028 0.000 0.951 107 S CB -0.259 62.923 63.200 -0.030 0.000 0.796 107 S HN 1.709 nan 8.310 nan 0.000 0.498 108 T N 0.235 114.773 114.554 -0.027 0.000 3.009 108 T HA 0.115 4.465 4.350 0.000 0.000 0.258 108 T C 0.631 175.313 174.700 -0.031 0.000 1.063 108 T CA -0.079 62.007 62.100 -0.025 0.000 1.139 108 T CB -0.435 68.420 68.868 -0.020 0.000 0.890 108 T HN 0.529 nan 8.240 nan 0.000 0.471 109 Q N 2.890 122.669 119.800 -0.036 0.000 2.311 109 Q HA 0.409 4.749 4.340 0.000 0.000 0.272 109 Q C -0.396 175.572 176.000 -0.054 0.000 1.012 109 Q CA -0.169 55.601 55.803 -0.055 0.000 0.891 109 Q CB 0.405 29.097 28.738 -0.077 0.000 1.201 109 Q HN 0.490 nan 8.270 nan 0.000 0.391 110 T N -0.858 113.660 114.554 -0.061 0.000 2.856 110 T HA 0.563 4.913 4.350 0.000 0.000 0.283 110 T C 0.121 174.783 174.700 -0.065 0.000 1.008 110 T CA -0.910 61.157 62.100 -0.055 0.000 0.997 110 T CB 0.819 69.659 68.868 -0.046 0.000 0.992 110 T HN 0.471 nan 8.240 nan 0.000 0.454 111 I N 3.638 124.170 120.570 -0.063 0.000 2.372 111 I HA 0.117 4.287 4.170 0.000 0.000 0.298 111 I C 0.556 176.614 176.117 -0.098 0.000 1.137 111 I CA -0.623 60.634 61.300 -0.071 0.000 1.314 111 I CB -0.333 37.620 38.000 -0.079 0.000 1.444 111 I HN 0.549 nan 8.210 nan 0.000 0.541 112 N N 7.003 125.655 118.700 -0.079 0.000 2.381 112 N HA 0.433 5.173 4.740 0.000 0.000 0.241 112 N C -0.557 174.889 175.510 -0.106 0.000 1.279 112 N CA 0.201 53.210 53.050 -0.068 0.000 0.896 112 N CB 1.041 39.508 38.487 -0.033 0.000 1.118 112 N HN 0.421 nan 8.380 nan 0.000 0.438 113 L N 0.680 121.873 121.223 -0.049 0.000 2.482 113 L HA 0.234 4.574 4.340 0.000 0.000 0.263 113 L C -0.199 176.776 176.870 0.175 0.000 0.957 113 L CA -1.157 53.693 54.840 0.017 0.000 0.836 113 L CB 2.194 44.183 42.059 -0.116 0.000 1.324 113 L HN 0.582 nan 8.230 nan 0.000 0.406 114 D N 0.348 120.932 120.400 0.307 0.000 2.419 114 D HA -0.060 4.580 4.640 0.000 0.000 0.236 114 D C -0.140 176.257 176.300 0.160 0.000 1.165 114 D CA -0.015 54.101 54.000 0.193 0.000 0.882 114 D CB 1.468 42.366 40.800 0.163 0.000 1.201 114 D HN 0.542 nan 8.370 nan 0.000 0.443 115 D N 0.683 121.144 120.400 0.101 0.000 2.305 115 D HA -0.021 4.619 4.640 0.000 0.000 0.206 115 D C 1.809 178.154 176.300 0.075 0.000 0.974 115 D CA 0.457 54.507 54.000 0.082 0.000 0.871 115 D CB 0.014 40.848 40.800 0.056 0.000 0.947 115 D HN 0.369 nan 8.370 nan 0.000 0.516 116 R N 0.035 120.574 120.500 0.065 0.000 2.119 116 R HA 0.246 4.586 4.340 0.000 0.000 0.222 116 R C 0.181 176.509 176.300 0.046 0.000 1.088 116 R CA 0.629 56.757 56.100 0.047 0.000 0.984 116 R CB 0.262 30.580 30.300 0.031 0.000 0.884 116 R HN -0.075 nan 8.270 nan 0.000 0.447 117 S N 0.203 115.927 115.700 0.040 0.000 2.540 117 S HA 0.214 4.684 4.470 0.000 0.000 0.275 117 S C -1.274 173.348 174.600 0.036 0.000 1.123 117 S CA -0.993 57.205 58.200 -0.002 0.000 0.907 117 S CB 1.435 64.541 63.200 -0.156 0.000 1.081 117 S HN 0.323 nan 8.310 nan 0.000 0.476 118 H N 0.577 119.640 119.070 -0.010 0.000 2.487 118 H HA 0.472 5.028 4.556 0.000 0.000 0.333 118 H C -1.021 174.338 175.328 0.052 0.000 1.114 118 H CA -0.510 55.591 56.048 0.087 0.000 1.310 118 H CB 0.389 30.198 29.762 0.079 0.000 1.462 118 H HN 0.528 nan 8.280 nan 0.000 0.516 119 W N 1.592 122.877 121.300 -0.024 0.000 1.940 119 W HA 0.507 5.167 4.660 0.000 0.000 0.516 119 W C 0.344 176.846 176.519 -0.028 0.000 2.058 119 W CA 0.306 57.611 57.345 -0.068 0.000 2.332 119 W CB 0.321 29.765 29.460 -0.027 0.000 1.870 119 W HN 0.975 nan 8.180 nan 0.000 0.766 120 G N -0.008 108.959 108.800 0.278 0.000 2.733 120 G HA2 0.415 4.375 3.960 0.000 0.000 0.223 120 G HA3 0.415 4.375 3.960 0.000 0.000 0.223 120 G C -0.669 174.300 174.900 0.114 0.000 3.546 120 G CA -0.551 44.644 45.100 0.159 0.000 0.654 120 G HN 0.736 nan 8.290 nan 0.000 0.432 121 G N 0.159 109.021 108.800 0.103 0.000 2.613 121 G HA2 0.665 4.625 3.960 0.000 0.000 0.303 121 G HA3 0.665 4.625 3.960 0.000 0.000 0.303 121 G C -0.176 174.746 174.900 0.036 0.000 1.312 121 G CA -0.621 44.520 45.100 0.068 0.000 1.036 121 G HN 0.364 nan 8.290 nan 0.000 0.513 122 D N -1.280 119.134 120.400 0.023 0.000 2.380 122 D HA 0.272 4.912 4.640 0.000 0.000 0.254 122 D C -0.471 175.830 176.300 0.001 0.000 1.288 122 D CA 0.279 54.289 54.000 0.017 0.000 1.008 122 D CB 1.521 42.329 40.800 0.014 0.000 1.099 122 D HN 0.123 nan 8.370 nan 0.000 0.537 123 L N 0.187 121.417 121.223 0.011 0.000 2.392 123 L HA 0.140 4.480 4.340 0.000 0.000 0.262 123 L C -1.128 175.756 176.870 0.023 0.000 1.498 123 L CA -0.269 54.565 54.840 -0.010 0.000 0.820 123 L CB 0.396 42.418 42.059 -0.062 0.000 0.990 123 L HN 0.129 nan 8.230 nan 0.000 0.520 124 K N 1.983 122.378 120.400 -0.009 0.000 2.150 124 K HA 0.375 4.695 4.320 0.000 0.000 0.261 124 K C 0.425 176.993 176.600 -0.053 0.000 1.127 124 K CA -0.103 56.163 56.287 -0.035 0.000 0.989 124 K CB 0.183 32.669 32.500 -0.024 0.000 1.475 124 K HN 0.611 nan 8.250 nan 0.000 0.391 125 T N -0.938 113.547 114.554 -0.114 0.000 2.788 125 T HA 0.447 4.797 4.350 0.000 0.000 0.280 125 T C 0.545 175.201 174.700 -0.073 0.000 0.984 125 T CA -0.610 61.392 62.100 -0.164 0.000 0.972 125 T CB 0.856 69.399 68.868 -0.541 0.000 1.039 125 T HN 0.356 nan 8.240 nan 0.000 0.530 126 I N 1.522 122.106 120.570 0.023 0.000 2.641 126 I HA 0.254 4.424 4.170 0.000 0.000 0.275 126 I C -0.827 175.405 176.117 0.192 0.000 1.129 126 I CA -0.796 60.553 61.300 0.081 0.000 1.094 126 I CB 1.181 39.222 38.000 0.070 0.000 1.232 126 I HN 0.438 nan 8.210 nan 0.000 0.503 127 L N 5.110 126.483 121.223 0.249 0.000 2.439 127 L HA 0.492 4.832 4.340 0.000 0.000 0.261 127 L C -0.333 176.734 176.870 0.328 0.000 1.153 127 L CA 0.231 55.288 54.840 0.362 0.000 0.808 127 L CB 0.586 42.931 42.059 0.477 0.000 1.126 127 L HN 0.500 nan 8.230 nan 0.000 0.460 128 H N 1.594 120.780 119.070 0.193 0.000 3.273 128 H HA 0.254 4.810 4.556 0.000 0.000 0.312 128 H C -1.347 174.089 175.328 0.180 0.000 1.301 128 H CA -0.073 56.067 56.048 0.152 0.000 1.578 128 H CB 0.781 30.630 29.762 0.145 0.000 2.161 128 H HN 0.808 nan 8.280 nan 0.000 0.399 129 T N 1.108 115.677 114.554 0.024 0.000 2.893 129 T HA 0.297 4.647 4.350 0.000 0.000 0.279 129 T C 0.740 175.337 174.700 -0.171 0.000 0.991 129 T CA -0.670 61.414 62.100 -0.025 0.000 0.950 129 T CB 1.429 70.351 68.868 0.089 0.000 1.223 129 T HN 0.780 nan 8.240 nan 0.000 0.585 130 N N -1.098 117.564 118.700 -0.064 0.000 2.453 130 N HA 0.091 4.831 4.740 0.000 0.000 0.267 130 N C -0.197 175.281 175.510 -0.054 0.000 1.482 130 N CA -0.524 52.468 53.050 -0.097 0.000 0.841 130 N CB 0.303 38.663 38.487 -0.212 0.000 1.408 130 N HN 0.575 nan 8.380 nan 0.000 0.490 131 M N 2.209 121.761 119.600 -0.081 0.000 2.303 131 M HA 0.217 4.697 4.480 0.000 0.000 0.350 131 M C -2.293 173.872 176.300 -0.224 0.000 1.518 131 M CA -0.583 54.519 55.300 -0.331 0.000 1.070 131 M CB 0.404 32.887 32.600 -0.195 0.000 1.910 131 M HN -0.004 nan 8.290 nan 0.000 0.458 132 P HA 0.042 nan 4.420 nan 0.000 0.272 132 P C -0.254 176.973 177.300 -0.121 0.000 1.248 132 P CA -0.001 63.001 63.100 -0.163 0.000 0.799 132 P CB 0.419 31.952 31.700 -0.278 0.000 0.997 133 N N -1.025 117.591 118.700 -0.141 0.000 2.250 133 N HA -0.013 4.727 4.740 0.000 0.000 0.181 133 N C -0.555 174.885 175.510 -0.117 0.000 1.017 133 N CA 0.447 53.460 53.050 -0.062 0.000 0.866 133 N CB 0.228 38.714 38.487 -0.002 0.000 0.985 133 N HN 0.015 nan 8.380 nan 0.000 0.429 134 V N 1.703 121.512 119.914 -0.175 0.000 2.577 134 V HA 0.386 4.506 4.120 0.000 0.000 0.303 134 V C -1.249 174.794 176.094 -0.085 0.000 1.042 134 V CA -0.921 61.314 62.300 -0.108 0.000 0.872 134 V CB 1.514 33.276 31.823 -0.102 0.000 0.998 134 V HN 0.455 nan 8.190 nan 0.000 0.423 135 N N 1.281 119.970 118.700 -0.018 0.000 2.961 135 N HA 0.224 4.964 4.740 0.000 0.000 0.245 135 N C 0.284 175.865 175.510 0.118 0.000 1.404 135 N CA -0.803 52.273 53.050 0.044 0.000 0.880 135 N CB 1.345 39.844 38.487 0.021 0.000 1.461 135 N HN 0.459 nan 8.380 nan 0.000 0.510 136 E N -0.577 119.723 120.200 0.165 0.000 2.204 136 E HA -0.174 4.176 4.350 0.000 0.000 0.195 136 E C 0.553 177.260 176.600 0.180 0.000 0.990 136 E CA 0.872 57.392 56.400 0.199 0.000 0.821 136 E CB -0.064 29.750 29.700 0.189 0.000 0.750 136 E HN 0.516 nan 8.360 nan 0.000 0.477 137 F N 1.087 121.038 119.950 0.001 0.000 2.031 137 F HA -0.165 4.362 4.527 0.000 0.000 0.295 137 F C 1.940 177.468 175.800 -0.453 0.000 1.133 137 F CA 1.343 59.261 58.000 -0.135 0.000 1.188 137 F CB -0.188 38.871 39.000 0.098 0.000 0.974 137 F HN 0.028 nan 8.300 nan 0.000 0.473 138 M N -0.238 119.131 119.600 -0.385 0.000 2.686 138 M HA 0.021 4.501 4.480 0.000 0.000 0.246 138 M C 0.066 176.210 176.300 -0.260 0.000 1.096 138 M CA 0.220 55.231 55.300 -0.480 0.000 1.076 138 M CB -2.057 30.439 32.600 -0.175 0.000 1.504 138 M HN 0.355 nan 8.290 nan 0.000 0.524 139 F N 0.594 120.537 119.950 -0.012 0.000 2.983 139 F HA -0.280 4.247 4.527 0.000 0.000 0.288 139 F C 0.923 176.760 175.800 0.061 0.000 0.980 139 F CA 0.425 58.448 58.000 0.038 0.000 0.965 139 F CB -2.367 36.656 39.000 0.038 0.000 0.967 139 F HN 0.327 nan 8.300 nan 0.000 0.800 140 T N -4.696 109.974 114.554 0.193 0.000 3.040 140 T HA 0.033 4.383 4.350 0.000 0.000 0.266 140 T C 1.516 176.294 174.700 0.129 0.000 1.005 140 T CA 0.280 62.455 62.100 0.125 0.000 0.906 140 T CB 0.072 68.960 68.868 0.033 0.000 1.082 140 T HN 0.529 nan 8.240 nan 0.000 0.531 141 N N 1.741 120.543 118.700 0.169 0.000 2.368 141 N HA 0.002 4.742 4.740 0.000 0.000 0.176 141 N C 0.321 175.994 175.510 0.273 0.000 1.021 141 N CA 0.237 53.392 53.050 0.175 0.000 0.888 141 N CB 0.066 38.641 38.487 0.146 0.000 0.995 141 N HN 0.352 nan 8.380 nan 0.000 0.437 142 K N 0.196 120.767 120.400 0.284 0.000 2.110 142 K HA 0.408 4.728 4.320 0.000 0.000 0.263 142 K C -1.138 175.719 176.600 0.428 0.000 0.975 142 K CA -0.680 55.784 56.287 0.294 0.000 0.895 142 K CB 1.407 34.007 32.500 0.167 0.000 1.060 142 K HN 0.245 nan 8.250 nan 0.000 0.448 143 F N -1.131 118.921 119.950 0.170 0.000 2.683 143 F HA 0.373 4.900 4.527 0.000 0.000 0.333 143 F C -1.009 174.897 175.800 0.176 0.000 1.160 143 F CA -1.252 56.831 58.000 0.139 0.000 1.099 143 F CB 0.804 39.906 39.000 0.169 0.000 1.344 143 F HN 0.190 nan 8.300 nan 0.000 0.534 144 K N 2.758 123.149 120.400 -0.014 0.000 2.168 144 K HA 0.836 5.156 4.320 0.000 0.000 0.258 144 K C -0.631 176.038 176.600 0.116 0.000 1.010 144 K CA -0.592 55.681 56.287 -0.023 0.000 0.929 144 K CB 1.460 33.984 32.500 0.040 0.000 0.998 144 K HN 0.946 nan 8.250 nan 0.000 0.479 145 A N 2.084 125.024 122.820 0.200 0.000 2.508 145 A HA 0.160 4.480 4.320 0.000 0.000 0.297 145 A C -1.008 176.561 177.584 -0.024 0.000 1.036 145 A CA -0.737 51.419 52.037 0.198 0.000 0.957 145 A CB 0.672 19.870 19.000 0.331 0.000 1.428 145 A HN 0.759 nan 8.150 nan 0.000 0.393 146 R N 1.984 122.204 120.500 -0.466 0.000 2.399 146 R HA 0.397 4.737 4.340 0.000 0.000 0.324 146 R C 0.055 176.158 176.300 -0.327 0.000 1.030 146 R CA 0.394 56.063 56.100 -0.718 0.000 0.984 146 R CB -0.014 29.313 30.300 -1.622 0.000 0.961 146 R HN 1.008 nan 8.270 nan 0.000 0.433 147 V N 1.908 121.744 119.914 -0.131 0.000 3.019 147 V HA 0.466 4.586 4.120 0.000 0.000 0.317 147 V C 0.311 176.487 176.094 0.137 0.000 1.094 147 V CA -1.363 60.956 62.300 0.032 0.000 1.000 147 V CB 1.763 33.664 31.823 0.131 0.000 1.060 147 V HN 0.802 nan 8.190 nan 0.000 0.443 148 M N 1.578 121.293 119.600 0.192 0.000 2.248 148 M HA 0.239 4.719 4.480 0.000 0.000 0.345 148 M C 0.303 176.650 176.300 0.078 0.000 1.243 148 M CA 0.237 55.602 55.300 0.108 0.000 1.090 148 M CB 1.378 34.012 32.600 0.057 0.000 1.683 148 M HN 0.735 nan 8.290 nan 0.000 0.450 149 V N 2.456 122.349 119.914 -0.037 0.000 2.521 149 V HA 0.104 4.224 4.120 0.000 0.000 0.239 149 V C 0.636 176.705 176.094 -0.042 0.000 1.053 149 V CA 1.284 63.585 62.300 0.000 0.000 1.073 149 V CB 0.369 32.178 31.823 -0.024 0.000 0.746 149 V HN 0.984 nan 8.190 nan 0.000 0.476 150 S N -0.237 115.401 115.700 -0.104 0.000 2.720 150 S HA 0.764 5.234 4.470 0.000 0.000 0.287 150 S C -0.592 173.936 174.600 -0.119 0.000 1.168 150 S CA -0.821 57.326 58.200 -0.088 0.000 0.832 150 S CB 2.793 65.946 63.200 -0.080 0.000 1.166 150 S HN 0.363 nan 8.310 nan 0.000 0.493 151 R N 0.689 121.140 120.500 -0.082 0.000 2.980 151 R HA 0.330 4.670 4.340 0.000 0.000 0.211 151 R C -1.908 174.363 176.300 -0.049 0.000 1.542 151 R CA -0.118 55.934 56.100 -0.080 0.000 0.924 151 R CB -0.358 29.897 30.300 -0.075 0.000 1.492 151 R HN 0.797 nan 8.270 nan 0.000 0.436 152 L N 2.135 123.329 121.223 -0.048 0.000 2.558 152 L HA 0.771 5.111 4.340 0.000 0.000 0.260 152 L C -1.920 174.932 176.870 -0.029 0.000 1.130 152 L CA -1.962 52.858 54.840 -0.033 0.000 1.049 152 L CB 1.499 43.539 42.059 -0.032 0.000 1.758 152 L HN 0.387 nan 8.230 nan 0.000 0.555 153 P HA 0.420 nan 4.420 nan 0.000 0.301 153 P C -1.506 175.783 177.300 -0.017 0.000 1.420 153 P CA -0.289 62.800 63.100 -0.018 0.000 1.006 153 P CB 1.866 33.558 31.700 -0.013 0.000 0.982 154 T N 2.401 116.945 114.554 -0.017 0.000 2.916 154 T HA 0.399 4.749 4.350 0.000 0.000 0.305 154 T C 0.046 174.739 174.700 -0.012 0.000 1.119 154 T CA -0.387 61.704 62.100 -0.015 0.000 1.008 154 T CB 1.414 70.271 68.868 -0.018 0.000 1.129 154 T HN 0.269 nan 8.240 nan 0.000 0.480 155 K N 0.915 121.309 120.400 -0.009 0.000 3.534 155 K HA -0.153 4.167 4.320 0.000 0.000 0.264 155 K C 0.255 176.851 176.600 -0.005 0.000 1.227 155 K CA 1.347 57.630 56.287 -0.007 0.000 0.971 155 K CB -1.097 31.400 32.500 -0.006 0.000 1.352 155 K HN 0.951 nan 8.250 nan 0.000 0.524 156 D N -1.457 118.939 120.400 -0.006 0.000 2.961 156 D HA -0.182 4.458 4.640 0.000 0.000 0.242 156 D C 0.504 176.802 176.300 -0.004 0.000 0.826 156 D CA 2.026 56.023 54.000 -0.005 0.000 1.934 156 D CB -1.473 39.325 40.800 -0.003 0.000 1.290 156 D HN 0.341 nan 8.370 nan 0.000 0.633 157 N N 1.238 119.936 118.700 -0.003 0.000 2.181 157 N HA 0.092 4.832 4.740 0.000 0.000 0.207 157 N C 0.320 175.828 175.510 -0.003 0.000 1.182 157 N CA 0.154 53.203 53.050 -0.003 0.000 0.893 157 N CB 0.096 38.583 38.487 -0.001 0.000 1.032 157 N HN 0.303 nan 8.380 nan 0.000 0.513 158 Q N 0.329 120.126 119.800 -0.004 0.000 2.443 158 Q HA 0.357 4.697 4.340 0.000 0.000 0.232 158 Q C -0.388 175.606 176.000 -0.009 0.000 1.026 158 Q CA -0.234 55.566 55.803 -0.005 0.000 0.924 158 Q CB 1.707 30.442 28.738 -0.005 0.000 1.256 158 Q HN 0.219 nan 8.270 nan 0.000 0.519 159 V N -1.497 118.410 119.914 -0.011 0.000 2.454 159 V HA 0.333 4.453 4.120 0.000 0.000 0.267 159 V C -0.676 175.403 176.094 -0.025 0.000 0.993 159 V CA -0.883 61.407 62.300 -0.018 0.000 0.836 159 V CB 1.105 32.919 31.823 -0.015 0.000 1.055 159 V HN 0.758 nan 8.190 nan 0.000 0.452 160 E N 4.015 124.194 120.200 -0.034 0.000 2.316 160 E HA 0.548 4.898 4.350 0.000 0.000 0.275 160 E C -1.126 175.420 176.600 -0.090 0.000 1.029 160 E CA -0.488 55.884 56.400 -0.046 0.000 0.871 160 E CB 1.179 30.854 29.700 -0.042 0.000 1.022 160 E HN 0.818 nan 8.360 nan 0.000 0.418 161 L N 5.261 126.413 121.223 -0.119 0.000 2.319 161 L HA 0.427 4.767 4.340 0.000 0.000 0.281 161 L C -0.203 176.398 176.870 -0.449 0.000 1.005 161 L CA -0.956 53.716 54.840 -0.280 0.000 0.828 161 L CB 1.350 43.274 42.059 -0.226 0.000 1.227 161 L HN 0.338 nan 8.230 nan 0.000 0.415 162 K N 3.242 123.332 120.400 -0.517 0.000 2.138 162 K HA 0.587 4.907 4.320 0.000 0.000 0.263 162 K C -1.278 174.936 176.600 -0.643 0.000 0.965 162 K CA -0.552 55.482 56.287 -0.421 0.000 0.868 162 K CB 2.110 34.494 32.500 -0.193 0.000 1.083 162 K HN 0.281 nan 8.250 nan 0.000 0.443 163 Y N -0.047 120.214 120.300 -0.065 0.000 2.457 163 Y HA 0.368 4.918 4.550 0.000 0.000 0.343 163 Y C -0.012 175.818 175.900 -0.117 0.000 0.994 163 Y CA -0.833 57.200 58.100 -0.113 0.000 1.031 163 Y CB 2.486 40.839 38.460 -0.178 0.000 1.246 163 Y HN 0.525 nan 8.280 nan 0.000 0.449 164 E N 2.184 122.388 120.200 0.006 0.000 2.304 164 E HA 0.285 4.635 4.350 0.000 0.000 0.277 164 E C -1.908 174.655 176.600 -0.062 0.000 0.898 164 E CA -0.831 55.569 56.400 -0.001 0.000 0.764 164 E CB 1.192 30.921 29.700 0.049 0.000 1.216 164 E HN 0.639 nan 8.360 nan 0.000 0.419 165 W N 3.254 124.533 121.300 -0.036 0.000 2.295 165 W HA 0.247 4.907 4.660 0.000 0.000 0.335 165 W C 0.029 176.428 176.519 -0.200 0.000 1.351 165 W CA -0.029 57.252 57.345 -0.105 0.000 1.273 165 W CB 0.605 30.016 29.460 -0.082 0.000 1.214 165 W HN 0.170 nan 8.180 nan 0.000 0.563 166 V N 4.797 124.606 119.914 -0.174 0.000 2.525 166 V HA 0.249 4.369 4.120 0.000 0.000 0.299 166 V C -0.461 175.169 176.094 -0.773 0.000 1.034 166 V CA -1.099 60.915 62.300 -0.476 0.000 0.863 166 V CB 1.392 32.772 31.823 -0.739 0.000 0.999 166 V HN 0.541 nan 8.190 nan 0.000 0.423 167 E N 5.540 125.446 120.200 -0.490 0.000 2.257 167 E HA 0.325 4.675 4.350 0.000 0.000 0.278 167 E C -1.099 175.189 176.600 -0.520 0.000 1.049 167 E CA -0.197 55.955 56.400 -0.414 0.000 0.876 167 E CB 0.516 30.103 29.700 -0.188 0.000 1.035 167 E HN 0.615 nan 8.360 nan 0.000 0.419 168 F N 1.763 121.516 119.950 -0.327 0.000 2.408 168 F HA 0.364 4.891 4.527 0.000 0.000 0.325 168 F C 0.717 176.446 175.800 -0.119 0.000 1.082 168 F CA -0.549 57.269 58.000 -0.305 0.000 1.032 168 F CB 1.744 40.347 39.000 -0.661 0.000 1.259 168 F HN 0.291 nan 8.300 nan 0.000 0.503 169 T N 0.309 114.992 114.554 0.215 0.000 2.921 169 T HA 0.708 5.058 4.350 0.000 0.000 0.297 169 T C -1.000 173.823 174.700 0.204 0.000 1.013 169 T CA -0.860 61.353 62.100 0.189 0.000 0.990 169 T CB 1.036 69.979 68.868 0.125 0.000 1.023 169 T HN 0.445 nan 8.240 nan 0.000 0.447 170 L N 3.560 124.900 121.223 0.195 0.000 2.334 170 L HA 0.634 4.974 4.340 0.000 0.000 0.272 170 L C -1.880 175.042 176.870 0.088 0.000 1.020 170 L CA -2.521 52.405 54.840 0.143 0.000 0.812 170 L CB 1.737 43.870 42.059 0.123 0.000 1.264 170 L HN 0.511 nan 8.230 nan 0.000 0.439 171 P HA 0.116 nan 4.420 nan 0.000 0.274 171 P C -1.068 176.230 177.300 -0.004 0.000 1.237 171 P CA -0.491 62.629 63.100 0.032 0.000 0.793 171 P CB 0.816 32.533 31.700 0.028 0.000 0.977 172 E N 0.417 120.612 120.200 -0.008 0.000 2.289 172 E HA 0.414 4.764 4.350 0.000 0.000 0.278 172 E C 1.065 177.604 176.600 -0.101 0.000 1.032 172 E CA 0.286 56.660 56.400 -0.044 0.000 0.854 172 E CB 0.851 30.549 29.700 -0.003 0.000 1.046 172 E HN 0.825 nan 8.360 nan 0.000 0.409 173 G N 4.127 112.797 108.800 -0.216 0.000 1.929 173 G HA2 -0.260 3.700 3.960 0.000 0.000 0.219 173 G HA3 -0.260 3.700 3.960 0.000 0.000 0.219 173 G C -0.227 174.292 174.900 -0.635 0.000 2.200 173 G CA -0.284 44.611 45.100 -0.342 0.000 1.552 173 G HN 0.631 nan 8.290 nan 0.000 0.498 174 N N 1.773 120.274 118.700 -0.332 0.000 1.960 174 N HA 0.208 4.948 4.740 0.000 0.000 0.299 174 N C -0.289 175.009 175.510 -0.352 0.000 1.267 174 N CA 1.169 54.077 53.050 -0.236 0.000 0.802 174 N CB -0.113 38.326 38.487 -0.079 0.000 1.031 174 N HN 0.695 nan 8.380 nan 0.000 0.490 175 Y N 0.424 120.704 120.300 -0.033 0.000 2.914 175 Y HA 0.654 5.204 4.550 0.000 0.000 0.324 175 Y C 0.599 176.463 175.900 -0.061 0.000 1.280 175 Y CA -0.891 57.180 58.100 -0.047 0.000 1.133 175 Y CB 0.314 38.756 38.460 -0.031 0.000 1.395 175 Y HN 0.746 nan 8.280 nan 0.000 0.645 176 S N -0.434 115.351 115.700 0.141 0.000 3.025 176 S HA -0.167 4.303 4.470 0.000 0.000 0.857 176 S C 0.613 175.182 174.600 -0.053 0.000 0.978 176 S CA 0.170 58.384 58.200 0.023 0.000 1.339 176 S CB -0.833 62.388 63.200 0.034 0.000 0.955 176 S HN 0.882 nan 8.310 nan 0.000 0.248 177 E N 1.655 121.803 120.200 -0.087 0.000 2.118 177 E HA -0.174 4.176 4.350 0.000 0.000 0.195 177 E C 1.643 178.143 176.600 -0.166 0.000 0.992 177 E CA 1.730 58.050 56.400 -0.134 0.000 0.804 177 E CB -0.548 29.069 29.700 -0.139 0.000 0.741 177 E HN 0.714 nan 8.360 nan 0.000 0.458 178 T N 1.084 115.550 114.554 -0.147 0.000 2.737 178 T HA -0.115 4.235 4.350 0.000 0.000 0.265 178 T C 1.760 176.322 174.700 -0.230 0.000 1.038 178 T CA 1.413 63.408 62.100 -0.174 0.000 1.144 178 T CB -0.233 68.552 68.868 -0.139 0.000 0.866 178 T HN 0.209 nan 8.240 nan 0.000 0.434 179 M N 0.961 120.441 119.600 -0.199 0.000 2.279 179 M HA -0.133 4.347 4.480 0.000 0.000 0.264 179 M C 1.962 178.105 176.300 -0.262 0.000 1.062 179 M CA 1.317 56.470 55.300 -0.245 0.000 1.099 179 M CB -0.333 32.194 32.600 -0.122 0.000 1.394 179 M HN 0.168 nan 8.290 nan 0.000 0.426 180 T N 0.851 115.270 114.554 -0.226 0.000 2.857 180 T HA -0.012 4.338 4.350 0.000 0.000 0.266 180 T C 1.644 176.137 174.700 -0.345 0.000 1.048 180 T CA 1.246 63.197 62.100 -0.249 0.000 1.139 180 T CB -0.239 68.491 68.868 -0.230 0.000 0.874 180 T HN 0.401 nan 8.240 nan 0.000 0.455 181 I N 1.349 121.706 120.570 -0.356 0.000 2.179 181 I HA -0.173 3.997 4.170 0.000 0.000 0.242 181 I C 2.136 178.037 176.117 -0.361 0.000 1.088 181 I CA 1.420 62.476 61.300 -0.407 0.000 1.357 181 I CB -0.417 37.409 38.000 -0.289 0.000 1.051 181 I HN 0.147 nan 8.210 nan 0.000 0.409 182 D N 0.814 120.985 120.400 -0.382 0.000 2.218 182 D HA -0.135 4.505 4.640 0.000 0.000 0.204 182 D C 2.222 178.367 176.300 -0.258 0.000 0.976 182 D CA 1.061 54.786 54.000 -0.459 0.000 0.853 182 D CB -0.075 40.072 40.800 -1.090 0.000 0.939 182 D HN 0.283 nan 8.370 nan 0.000 0.481 183 L N -0.451 120.638 121.223 -0.222 0.000 2.179 183 L HA 0.014 4.354 4.340 0.000 0.000 0.208 183 L C 2.173 179.012 176.870 -0.051 0.000 1.096 183 L CA 0.479 55.303 54.840 -0.028 0.000 0.779 183 L CB -0.208 41.828 42.059 -0.038 0.000 0.922 183 L HN 0.085 nan 8.230 nan 0.000 0.443 184 M N -0.579 118.868 119.600 -0.255 0.000 2.229 184 M HA -0.150 4.330 4.480 0.000 0.000 0.264 184 M C 1.696 177.978 176.300 -0.031 0.000 1.063 184 M CA 1.412 56.491 55.300 -0.369 0.000 1.114 184 M CB -0.319 31.541 32.600 -1.234 0.000 1.387 184 M HN 0.281 nan 8.290 nan 0.000 0.420 185 N N 0.139 118.836 118.700 -0.005 0.000 2.416 185 N HA -0.070 4.670 4.740 0.000 0.000 0.177 185 N C 1.315 176.898 175.510 0.122 0.000 1.036 185 N CA 0.743 53.879 53.050 0.143 0.000 0.901 185 N CB -0.288 38.298 38.487 0.166 0.000 0.976 185 N HN 0.320 nan 8.380 nan 0.000 0.444 186 N N 1.568 120.346 118.700 0.130 0.000 2.244 186 N HA -0.025 4.715 4.740 0.000 0.000 0.183 186 N C 1.482 177.062 175.510 0.118 0.000 1.016 186 N CA 1.037 54.184 53.050 0.162 0.000 0.866 186 N CB -0.059 38.573 38.487 0.241 0.000 0.980 186 N HN 0.145 nan 8.380 nan 0.000 0.430 187 A N 0.276 123.144 122.820 0.080 0.000 2.014 187 A HA 0.023 4.343 4.320 0.000 0.000 0.218 187 A C 1.940 179.476 177.584 -0.080 0.000 1.163 187 A CA 0.663 52.724 52.037 0.041 0.000 0.652 187 A CB -0.388 18.625 19.000 0.022 0.000 0.808 187 A HN 0.281 nan 8.150 nan 0.000 0.449 188 I N -0.104 120.366 120.570 -0.166 0.000 2.439 188 I HA -0.129 4.041 4.170 0.000 0.000 0.251 188 I C 2.338 178.576 176.117 0.201 0.000 1.139 188 I CA 1.047 62.295 61.300 -0.087 0.000 1.438 188 I CB -1.201 36.791 38.000 -0.014 0.000 1.085 188 I HN 0.133 nan 8.210 nan 0.000 0.427 189 V N 0.706 120.733 119.914 0.188 0.000 2.379 189 V HA -0.165 3.955 4.120 0.000 0.000 0.245 189 V C 2.382 178.640 176.094 0.274 0.000 1.044 189 V CA 1.324 63.770 62.300 0.244 0.000 1.036 189 V CB -0.601 31.320 31.823 0.163 0.000 0.664 189 V HN 0.372 nan 8.190 nan 0.000 0.453 190 E N -0.681 119.649 120.200 0.218 0.000 2.204 190 E HA -0.239 4.111 4.350 0.000 0.000 0.195 190 E C 2.132 178.871 176.600 0.231 0.000 0.990 190 E CA 1.058 57.573 56.400 0.191 0.000 0.821 190 E CB -0.192 29.605 29.700 0.162 0.000 0.750 190 E HN 0.704 nan 8.360 nan 0.000 0.477 191 H N -0.474 118.743 119.070 0.245 0.000 2.395 191 H HA -0.144 4.412 4.556 0.000 0.000 0.299 191 H C 1.901 177.355 175.328 0.211 0.000 1.070 191 H CA 1.210 57.411 56.048 0.256 0.000 1.356 191 H CB 0.027 30.053 29.762 0.439 0.000 1.401 191 H HN 0.220 nan 8.280 nan 0.000 0.524 192 Y N 1.434 121.810 120.300 0.127 0.000 2.314 192 Y HA -0.034 4.516 4.550 0.000 0.000 0.293 192 Y C 1.902 177.809 175.900 0.011 0.000 1.129 192 Y CA 0.928 59.062 58.100 0.057 0.000 1.201 192 Y CB -0.321 38.225 38.460 0.145 0.000 0.999 192 Y HN 0.106 nan 8.280 nan 0.000 0.541 193 L N 0.909 122.141 121.223 0.016 0.000 2.660 193 L HA 0.061 4.401 4.340 0.000 0.000 0.238 193 L C 1.642 178.449 176.870 -0.105 0.000 1.161 193 L CA 0.771 55.568 54.840 -0.071 0.000 0.937 193 L CB -0.243 41.850 42.059 0.057 0.000 1.122 193 L HN 0.189 nan 8.230 nan 0.000 0.435 194 K N -1.604 118.702 120.400 -0.155 0.000 2.601 194 K HA 0.125 4.445 4.320 0.000 0.000 0.214 194 K C 0.867 177.350 176.600 -0.194 0.000 1.628 194 K CA 0.180 56.384 56.287 -0.138 0.000 1.036 194 K CB 1.055 33.506 32.500 -0.081 0.000 1.352 194 K HN 0.059 nan 8.250 nan 0.000 0.607 195 V N -1.134 118.608 119.914 -0.286 0.000 3.161 195 V HA 0.159 4.279 4.120 0.000 0.000 0.228 195 V C 1.843 177.786 176.094 -0.251 0.000 1.415 195 V CA 0.859 62.994 62.300 -0.275 0.000 1.285 195 V CB 0.545 32.132 31.823 -0.392 0.000 1.100 195 V HN 0.307 nan 8.190 nan 0.000 0.478 196 G N 2.364 110.980 108.800 -0.307 0.000 2.666 196 G HA2 -0.273 3.687 3.960 0.000 0.000 0.215 196 G HA3 -0.273 3.687 3.960 0.000 0.000 0.215 196 G C 1.444 176.100 174.900 -0.407 0.000 1.294 196 G CA 1.346 46.281 45.100 -0.275 0.000 0.811 196 G HN 0.594 nan 8.290 nan 0.000 0.594 197 R N 0.268 120.235 120.500 -0.887 0.000 2.249 197 R HA -0.034 4.306 4.340 0.000 0.000 0.230 197 R C 2.168 178.334 176.300 -0.223 0.000 1.121 197 R CA 1.633 57.445 56.100 -0.479 0.000 0.997 197 R CB -0.373 29.626 30.300 -0.502 0.000 0.867 197 R HN 0.451 nan 8.270 nan 0.000 0.465 198 Q N -0.029 119.641 119.800 -0.217 0.000 2.354 198 Q HA 0.048 4.388 4.340 0.000 0.000 0.203 198 Q C 0.885 176.827 176.000 -0.096 0.000 0.933 198 Q CA 0.907 56.632 55.803 -0.131 0.000 0.901 198 Q CB 0.244 28.908 28.738 -0.124 0.000 1.007 198 Q HN 0.442 nan 8.270 nan 0.000 0.495 199 N N -0.902 117.738 118.700 -0.100 0.000 2.322 199 N HA 0.023 4.763 4.740 0.000 0.000 0.186 199 N C 1.108 176.587 175.510 -0.052 0.000 1.037 199 N CA 1.490 54.497 53.050 -0.071 0.000 0.869 199 N CB 0.486 38.929 38.487 -0.072 0.000 1.036 199 N HN 0.238 nan 8.380 nan 0.000 0.439 200 G N -1.059 107.715 108.800 -0.043 0.000 4.167 200 G HA2 -0.033 3.927 3.960 0.000 0.000 0.201 200 G HA3 -0.033 3.927 3.960 0.000 0.000 0.201 200 G C -0.532 174.377 174.900 0.014 0.000 1.186 200 G CA -0.039 45.049 45.100 -0.020 0.000 0.979 200 G HN 0.222 nan 8.290 nan 0.000 0.460 201 V N 3.623 123.558 119.914 0.036 0.000 2.720 201 V HA 0.308 4.428 4.120 0.000 0.000 0.307 201 V C 0.824 177.038 176.094 0.200 0.000 1.071 201 V CA 0.110 62.468 62.300 0.097 0.000 1.199 201 V CB 0.228 32.126 31.823 0.125 0.000 0.900 201 V HN 0.286 nan 8.190 nan 0.000 0.494 202 L N 5.330 126.630 121.223 0.128 0.000 2.543 202 L HA 0.384 4.724 4.340 0.000 0.000 0.231 202 L C 1.439 178.341 176.870 0.053 0.000 1.194 202 L CA -0.312 54.602 54.840 0.123 0.000 0.823 202 L CB 0.076 42.159 42.059 0.041 0.000 1.374 202 L HN 0.646 nan 8.230 nan 0.000 0.507 203 E N -0.517 119.666 120.200 -0.028 0.000 2.481 203 E HA -0.046 4.304 4.350 0.000 0.000 0.195 203 E C 1.649 178.030 176.600 -0.366 0.000 1.047 203 E CA 0.372 56.602 56.400 -0.283 0.000 0.867 203 E CB 0.324 29.935 29.700 -0.148 0.000 0.858 203 E HN 0.551 nan 8.360 nan 0.000 0.513 204 S N 1.805 117.393 115.700 -0.187 0.000 2.341 204 S HA -0.093 4.377 4.470 0.000 0.000 0.216 204 S C 1.187 175.728 174.600 -0.099 0.000 1.034 204 S CA 0.880 59.001 58.200 -0.131 0.000 0.964 204 S CB -0.146 63.029 63.200 -0.041 0.000 0.882 204 S HN 0.382 nan 8.310 nan 0.000 0.469 205 D N 1.847 122.197 120.400 -0.083 0.000 3.085 205 D HA 0.100 4.740 4.640 0.000 0.000 0.243 205 D C -0.445 175.807 176.300 -0.081 0.000 1.232 205 D CA 0.003 53.951 54.000 -0.086 0.000 0.913 205 D CB -0.501 40.259 40.800 -0.066 0.000 1.108 205 D HN 0.320 nan 8.370 nan 0.000 0.468 206 I N 1.194 121.702 120.570 -0.103 0.000 2.322 206 I HA 0.178 4.348 4.170 0.000 0.000 0.292 206 I C 1.347 177.450 176.117 -0.023 0.000 1.060 206 I CA -0.546 60.705 61.300 -0.081 0.000 1.309 206 I CB 1.126 39.035 38.000 -0.152 0.000 1.415 206 I HN 0.064 nan 8.210 nan 0.000 0.492 207 G N 4.797 113.594 108.800 -0.004 0.000 2.483 207 G HA2 0.411 4.371 3.960 0.000 0.000 0.248 207 G HA3 0.411 4.371 3.960 0.000 0.000 0.248 207 G C -0.132 174.761 174.900 -0.011 0.000 1.248 207 G CA -0.227 44.856 45.100 -0.029 0.000 0.838 207 G HN 0.536 nan 8.290 nan 0.000 0.566 208 V N 0.627 120.510 119.914 -0.051 0.000 3.493 208 V HA -0.115 4.005 4.120 0.000 0.000 0.498 208 V C -0.183 175.858 176.094 -0.088 0.000 0.682 208 V CA 0.847 63.084 62.300 -0.105 0.000 2.046 208 V CB -0.689 31.086 31.823 -0.080 0.000 2.479 208 V HN 1.129 nan 8.190 nan 0.000 0.507 209 K N 4.995 125.280 120.400 -0.192 0.000 2.606 209 K HA 0.452 4.772 4.320 0.000 0.000 0.259 209 K C -1.299 175.202 176.600 -0.165 0.000 1.001 209 K CA -0.551 55.689 56.287 -0.078 0.000 0.881 209 K CB 1.201 33.705 32.500 0.007 0.000 1.288 209 K HN 0.374 nan 8.250 nan 0.000 0.452 210 F N 2.456 122.403 119.950 -0.005 0.000 2.420 210 F HA 0.336 4.863 4.527 0.000 0.000 0.352 210 F C 1.228 177.006 175.800 -0.037 0.000 1.108 210 F CA -0.029 57.949 58.000 -0.037 0.000 1.162 210 F CB 0.752 39.698 39.000 -0.090 0.000 1.118 210 F HN 0.351 nan 8.300 nan 0.000 0.510 211 D N -0.034 120.443 120.400 0.127 0.000 2.712 211 D HA 0.457 5.097 4.640 0.000 0.000 0.252 211 D C 0.501 176.815 176.300 0.023 0.000 1.123 211 D CA -0.024 54.034 54.000 0.096 0.000 1.109 211 D CB 2.198 43.115 40.800 0.195 0.000 1.313 211 D HN 0.563 nan 8.370 nan 0.000 0.629 212 T N -3.446 111.098 114.554 -0.016 0.000 3.123 212 T HA 0.158 4.508 4.350 0.000 0.000 0.259 212 T C 0.791 175.411 174.700 -0.133 0.000 0.871 212 T CA -0.382 61.660 62.100 -0.096 0.000 0.857 212 T CB 0.634 69.441 68.868 -0.101 0.000 1.267 212 T HN 0.453 nan 8.240 nan 0.000 0.556 213 R N 1.554 121.944 120.500 -0.182 0.000 2.549 213 R HA 0.503 4.843 4.340 0.000 0.000 0.267 213 R C -0.387 175.638 176.300 -0.457 0.000 1.045 213 R CA -0.726 55.196 56.100 -0.296 0.000 1.115 213 R CB 0.448 30.506 30.300 -0.403 0.000 1.121 213 R HN 0.202 nan 8.270 nan 0.000 0.543 214 N N 1.170 119.601 118.700 -0.449 0.000 2.414 214 N HA 0.093 4.833 4.740 0.000 0.000 0.256 214 N C -0.965 174.336 175.510 -0.348 0.000 1.029 214 N CA -0.516 52.345 53.050 -0.316 0.000 0.948 214 N CB 0.452 38.657 38.487 -0.470 0.000 1.102 214 N HN 0.464 nan 8.380 nan 0.000 0.496 215 F N 3.026 122.903 119.950 -0.122 0.000 2.954 215 F HA 0.258 4.785 4.527 0.000 0.000 0.300 215 F C 1.480 177.241 175.800 -0.064 0.000 1.206 215 F CA -0.213 57.698 58.000 -0.149 0.000 1.345 215 F CB 0.092 38.890 39.000 -0.338 0.000 1.206 215 F HN 0.553 nan 8.300 nan 0.000 0.537 216 R N -0.497 120.015 120.500 0.020 0.000 2.471 216 R HA 0.229 4.569 4.340 0.000 0.000 0.367 216 R C 0.829 177.127 176.300 -0.004 0.000 0.799 216 R CA 0.169 56.228 56.100 -0.069 0.000 1.055 216 R CB 0.011 30.049 30.300 -0.437 0.000 1.704 216 R HN 0.401 nan 8.270 nan 0.000 0.531 217 L N -0.939 120.299 121.223 0.025 0.000 2.270 217 L HA 0.211 4.551 4.340 0.000 0.000 0.210 217 L C 1.864 178.795 176.870 0.102 0.000 1.104 217 L CA 1.512 56.382 54.840 0.049 0.000 0.804 217 L CB 0.164 42.227 42.059 0.006 0.000 0.937 217 L HN 0.306 nan 8.230 nan 0.000 0.450 218 G N -0.978 107.897 108.800 0.125 0.000 3.088 218 G HA2 -0.069 3.891 3.960 0.000 0.000 0.217 218 G HA3 -0.069 3.891 3.960 0.000 0.000 0.217 218 G C 0.314 175.287 174.900 0.121 0.000 1.159 218 G CA -0.404 44.757 45.100 0.103 0.000 0.760 218 G HN 0.105 nan 8.290 nan 0.000 0.550 219 F N 2.314 122.276 119.950 0.020 0.000 2.543 219 F HA 0.265 4.793 4.527 0.000 0.000 0.375 219 F C 0.058 175.863 175.800 0.009 0.000 1.075 219 F CA -1.014 56.998 58.000 0.020 0.000 1.225 219 F CB 0.670 39.684 39.000 0.023 0.000 1.099 219 F HN -0.065 nan 8.300 nan 0.000 0.561 220 D N 8.404 128.403 120.400 -0.669 0.000 2.168 220 D HA 0.206 4.846 4.640 0.000 0.000 0.246 220 D C -1.804 173.971 176.300 -0.875 0.000 1.050 220 D CA -1.782 51.893 54.000 -0.542 0.000 0.857 220 D CB 2.287 42.891 40.800 -0.326 0.000 1.169 220 D HN 0.335 nan 8.370 nan 0.000 0.453 221 P HA -0.043 nan 4.420 nan 0.000 0.239 221 P C 1.091 178.280 177.300 -0.184 0.000 1.184 221 P CA 0.321 63.275 63.100 -0.244 0.000 0.760 221 P CB 0.754 32.438 31.700 -0.026 0.000 0.884 222 V N -0.223 119.557 119.914 -0.223 0.000 2.635 222 V HA -0.056 4.064 4.120 0.000 0.000 0.233 222 V C 2.550 178.545 176.094 -0.164 0.000 1.097 222 V CA 1.899 64.112 62.300 -0.145 0.000 1.134 222 V CB -1.516 30.241 31.823 -0.110 0.000 0.841 222 V HN 0.039 nan 8.190 nan 0.000 0.496 223 T N 0.054 114.486 114.554 -0.204 0.000 2.821 223 T HA 0.070 4.420 4.350 0.000 0.000 0.267 223 T C 1.496 176.074 174.700 -0.202 0.000 1.046 223 T CA 1.758 63.748 62.100 -0.183 0.000 1.139 223 T CB -0.368 68.387 68.868 -0.188 0.000 0.871 223 T HN 0.912 nan 8.240 nan 0.000 0.454 224 G N 0.630 109.230 108.800 -0.333 0.000 2.157 224 G HA2 -0.196 3.764 3.960 0.000 0.000 0.239 224 G HA3 -0.196 3.764 3.960 0.000 0.000 0.239 224 G C -0.039 174.842 174.900 -0.031 0.000 0.982 224 G CA -0.076 44.881 45.100 -0.239 0.000 0.650 224 G HN 0.501 nan 8.290 nan 0.000 0.527 225 L N 0.129 121.283 121.223 -0.115 0.000 2.323 225 L HA 0.635 4.975 4.340 0.000 0.000 0.265 225 L C 0.735 177.613 176.870 0.013 0.000 1.012 225 L CA -1.532 53.321 54.840 0.022 0.000 0.820 225 L CB 2.226 44.264 42.059 -0.036 0.000 1.334 225 L HN -0.124 nan 8.230 nan 0.000 0.427 226 V N 3.405 123.371 119.914 0.087 0.000 2.393 226 V HA -0.061 4.059 4.120 0.000 0.000 0.257 226 V C 1.442 177.508 176.094 -0.047 0.000 1.040 226 V CA 0.004 62.334 62.300 0.050 0.000 1.097 226 V CB 0.386 32.214 31.823 0.008 0.000 1.101 226 V HN 0.721 nan 8.190 nan 0.000 0.479 227 M N 5.471 125.029 119.600 -0.071 0.000 2.144 227 M HA -0.096 4.384 4.480 0.000 0.000 0.260 227 M C 0.065 176.315 176.300 -0.084 0.000 1.067 227 M CA 1.856 57.087 55.300 -0.115 0.000 1.095 227 M CB -2.205 30.319 32.600 -0.127 0.000 1.365 227 M HN 0.408 nan 8.290 nan 0.000 0.406 228 P HA -0.005 nan 4.420 nan 0.000 0.226 228 P C 0.928 178.209 177.300 -0.030 0.000 1.146 228 P CA 1.816 64.903 63.100 -0.021 0.000 0.773 228 P CB -0.105 31.596 31.700 0.001 0.000 0.772 229 G N -2.190 106.572 108.800 -0.062 0.000 2.212 229 G HA2 -0.228 3.732 3.960 0.000 0.000 0.266 229 G HA3 -0.228 3.732 3.960 0.000 0.000 0.266 229 G C 0.143 174.995 174.900 -0.081 0.000 0.978 229 G CA 0.153 45.216 45.100 -0.061 0.000 0.632 229 G HN 0.383 nan 8.290 nan 0.000 0.537 230 V N 0.139 119.998 119.914 -0.092 0.000 2.777 230 V HA 0.472 4.592 4.120 0.000 0.000 0.306 230 V C -0.104 175.949 176.094 -0.068 0.000 1.112 230 V CA -1.544 60.707 62.300 -0.081 0.000 0.917 230 V CB 1.591 33.422 31.823 0.014 0.000 1.018 230 V HN 0.288 nan 8.190 nan 0.000 0.426 231 Y N 1.439 121.774 120.300 0.059 0.000 2.712 231 Y HA 0.069 4.619 4.550 0.000 0.000 0.333 231 Y C 1.477 177.358 175.900 -0.032 0.000 1.225 231 Y CA 0.677 58.782 58.100 0.009 0.000 1.499 231 Y CB 0.551 39.001 38.460 -0.018 0.000 1.288 231 Y HN 0.629 nan 8.280 nan 0.000 0.575 232 T N 4.029 118.653 114.554 0.117 0.000 2.831 232 T HA -0.124 4.226 4.350 0.000 0.000 0.291 232 T C 0.341 175.064 174.700 0.038 0.000 0.981 232 T CA -0.365 61.776 62.100 0.069 0.000 1.174 232 T CB -0.337 68.573 68.868 0.071 0.000 0.929 232 T HN 0.536 nan 8.240 nan 0.000 0.532 233 N N 5.408 124.140 118.700 0.053 0.000 2.807 233 N HA 0.130 4.870 4.740 0.000 0.000 0.259 233 N C -0.615 174.923 175.510 0.047 0.000 1.149 233 N CA 0.016 53.090 53.050 0.039 0.000 1.042 233 N CB -0.160 38.358 38.487 0.052 0.000 1.367 233 N HN 0.796 nan 8.380 nan 0.000 0.516 234 E N 1.307 121.542 120.200 0.058 0.000 2.539 234 E HA 0.291 4.641 4.350 0.000 0.000 0.332 234 E C -1.351 175.338 176.600 0.149 0.000 0.910 234 E CA -0.578 55.871 56.400 0.082 0.000 0.785 234 E CB 0.672 30.452 29.700 0.133 0.000 1.406 234 E HN 0.473 nan 8.360 nan 0.000 0.391 235 A N 3.268 126.107 122.820 0.032 0.000 2.483 235 A HA 0.391 4.711 4.320 0.000 0.000 0.238 235 A C -0.388 177.220 177.584 0.041 0.000 1.070 235 A CA 0.333 52.393 52.037 0.039 0.000 0.770 235 A CB 0.096 19.066 19.000 -0.049 0.000 1.008 235 A HN 0.644 nan 8.150 nan 0.000 0.497 236 F N -0.972 118.888 119.950 -0.151 0.000 2.421 236 F HA 0.279 4.806 4.527 0.000 0.000 0.270 236 F C 0.629 176.391 175.800 -0.063 0.000 0.894 236 F CA 1.263 59.200 58.000 -0.104 0.000 1.128 236 F CB 0.182 39.104 39.000 -0.130 0.000 1.011 236 F HN 0.745 nan 8.300 nan 0.000 0.788 237 H N -0.722 118.266 119.070 -0.137 0.000 3.151 237 H HA 0.341 4.897 4.556 0.000 0.000 0.333 237 H C -3.032 172.199 175.328 -0.162 0.000 1.093 237 H CA -1.778 54.193 56.048 -0.128 0.000 1.342 237 H CB 1.864 31.631 29.762 0.008 0.000 1.983 237 H HN -0.242 nan 8.280 nan 0.000 0.503 238 P HA 0.105 nan 4.420 nan 0.000 0.266 238 P C -0.669 176.459 177.300 -0.286 0.000 1.193 238 P CA 0.496 63.354 63.100 -0.403 0.000 0.770 238 P CB 0.767 32.200 31.700 -0.445 0.000 0.836 239 D N 1.452 121.795 120.400 -0.095 0.000 3.455 239 D HA 0.357 4.997 4.640 0.000 0.000 0.320 239 D C -0.884 175.391 176.300 -0.043 0.000 1.401 239 D CA -0.462 53.509 54.000 -0.050 0.000 0.982 239 D CB 1.203 42.207 40.800 0.341 0.000 1.397 239 D HN 0.307 nan 8.370 nan 0.000 0.607 240 I N -1.031 119.529 120.570 -0.017 0.000 2.563 240 I HA 0.441 4.611 4.170 0.000 0.000 0.281 240 I C -0.836 175.262 176.117 -0.031 0.000 1.110 240 I CA -0.971 60.248 61.300 -0.135 0.000 1.073 240 I CB 1.368 39.265 38.000 -0.172 0.000 1.215 240 I HN 0.240 nan 8.210 nan 0.000 0.460 241 I N 6.212 126.732 120.570 -0.082 0.000 2.474 241 I HA 0.432 4.602 4.170 0.000 0.000 0.287 241 I C -0.258 175.858 176.117 -0.002 0.000 1.048 241 I CA -0.289 60.998 61.300 -0.022 0.000 1.383 241 I CB 1.272 39.219 38.000 -0.088 0.000 1.412 241 I HN 0.480 nan 8.210 nan 0.000 0.531 242 L N 6.417 127.690 121.223 0.084 0.000 2.371 242 L HA 0.581 4.921 4.340 0.000 0.000 0.262 242 L C -0.593 176.304 176.870 0.044 0.000 1.006 242 L CA -0.669 54.208 54.840 0.062 0.000 0.818 242 L CB 2.300 44.426 42.059 0.113 0.000 1.354 242 L HN 0.455 nan 8.230 nan 0.000 0.415 243 L N 1.404 122.524 121.223 -0.172 0.000 2.331 243 L HA 0.550 4.890 4.340 0.000 0.000 0.268 243 L C -2.246 174.099 176.870 -0.875 0.000 1.015 243 L CA -1.992 52.592 54.840 -0.427 0.000 0.807 243 L CB 1.869 43.682 42.059 -0.409 0.000 1.293 243 L HN 0.244 nan 8.230 nan 0.000 0.451 244 P HA -0.013 nan 4.420 nan 0.000 0.258 244 P C 0.084 176.786 177.300 -0.996 0.000 1.172 244 P CA 0.824 63.058 63.100 -1.444 0.000 0.762 244 P CB 0.206 31.525 31.700 -0.635 0.000 0.764 245 G N 2.748 110.992 108.800 -0.926 0.000 2.324 245 G HA2 -0.132 3.828 3.960 0.000 0.000 0.292 245 G HA3 -0.132 3.828 3.960 0.000 0.000 0.292 245 G C -0.044 174.285 174.900 -0.953 0.000 1.079 245 G CA -0.219 44.377 45.100 -0.840 0.000 1.026 245 G HN 0.889 nan 8.290 nan 0.000 0.506 246 C N -1.488 117.482 119.300 -0.550 0.000 3.199 246 C HA 0.980 5.440 4.460 0.000 0.000 0.392 246 C C 0.658 175.505 174.990 -0.238 0.000 1.050 246 C CA 0.011 58.764 59.018 -0.443 0.000 1.222 246 C CB 1.657 29.178 27.740 -0.364 0.000 1.595 246 C HN 1.901 nan 8.230 nan 0.000 0.560 247 G N 0.803 109.434 108.800 -0.282 0.000 3.021 247 G HA2 0.965 4.925 3.960 0.000 0.000 0.290 247 G HA3 0.965 4.925 3.960 0.000 0.000 0.290 247 G C -1.035 173.853 174.900 -0.020 0.000 1.291 247 G CA -0.098 44.967 45.100 -0.058 0.000 0.834 247 G HN 2.202 nan 8.290 nan 0.000 0.564 248 V N -1.487 118.519 119.914 0.152 0.000 2.623 248 V HA 0.672 4.792 4.120 0.000 0.000 0.304 248 V C -1.431 174.714 176.094 0.085 0.000 1.054 248 V CA -0.918 61.438 62.300 0.094 0.000 0.882 248 V CB 1.455 33.246 31.823 -0.054 0.000 1.002 248 V HN 0.732 nan 8.190 nan 0.000 0.424 249 D N 2.819 123.249 120.400 0.050 0.000 2.210 249 D HA 0.611 5.251 4.640 0.000 0.000 0.249 249 D C -0.378 175.715 176.300 -0.346 0.000 1.078 249 D CA -0.239 53.730 54.000 -0.052 0.000 0.875 249 D CB 1.269 42.022 40.800 -0.079 0.000 1.175 249 D HN 0.573 nan 8.370 nan 0.000 0.440 250 F N 1.672 121.676 119.950 0.091 0.000 2.802 250 F HA 0.144 4.671 4.527 0.000 0.000 0.346 250 F C 1.627 177.440 175.800 0.021 0.000 1.229 250 F CA -0.369 57.633 58.000 0.004 0.000 1.142 250 F CB 0.935 39.767 39.000 -0.281 0.000 1.146 250 F HN 0.356 nan 8.300 nan 0.000 0.510 251 T N -1.401 113.196 114.554 0.071 0.000 2.904 251 T HA -0.084 4.266 4.350 0.000 0.000 0.267 251 T C 0.906 175.393 174.700 -0.354 0.000 1.059 251 T CA 1.292 63.291 62.100 -0.168 0.000 1.137 251 T CB -0.170 68.450 68.868 -0.413 0.000 0.879 251 T HN 0.251 nan 8.240 nan 0.000 0.467 252 H N 0.274 119.373 119.070 0.047 0.000 2.528 252 H HA 0.598 5.154 4.556 0.000 0.000 0.256 252 H C -0.422 174.940 175.328 0.057 0.000 1.204 252 H CA -0.197 55.828 56.048 -0.038 0.000 0.955 252 H CB 0.359 30.027 29.762 -0.156 0.000 1.817 252 H HN 0.107 nan 8.280 nan 0.000 0.579 253 S N 0.473 116.315 115.700 0.236 0.000 2.566 253 S HA 0.329 4.799 4.470 0.000 0.000 0.273 253 S C 0.487 175.208 174.600 0.203 0.000 1.157 253 S CA -0.703 57.676 58.200 0.299 0.000 0.938 253 S CB 1.280 64.775 63.200 0.492 0.000 1.087 253 S HN 0.443 nan 8.310 nan 0.000 0.474 254 R N 3.339 123.924 120.500 0.141 0.000 2.334 254 R HA 0.303 4.643 4.340 0.000 0.000 0.216 254 R C 1.018 177.271 176.300 -0.078 0.000 0.905 254 R CA 0.108 56.229 56.100 0.036 0.000 1.064 254 R CB -0.073 30.259 30.300 0.054 0.000 1.046 254 R HN 0.574 nan 8.270 nan 0.000 0.508 255 L N -0.059 121.114 121.223 -0.082 0.000 2.552 255 L HA -0.019 4.321 4.340 0.000 0.000 0.227 255 L C 2.136 178.694 176.870 -0.520 0.000 1.146 255 L CA 0.552 55.261 54.840 -0.218 0.000 0.858 255 L CB -0.140 41.839 42.059 -0.133 0.000 0.969 255 L HN 0.145 nan 8.230 nan 0.000 0.451 256 S N 1.198 116.435 115.700 -0.773 0.000 2.371 256 S HA -0.132 4.338 4.470 0.000 0.000 0.224 256 S C 1.769 176.016 174.600 -0.589 0.000 1.029 256 S CA 1.613 59.109 58.200 -1.174 0.000 0.978 256 S CB -0.127 62.228 63.200 -1.409 0.000 0.833 256 S HN 0.727 nan 8.310 nan 0.000 0.466 257 N N 1.724 120.223 118.700 -0.335 0.000 2.166 257 N HA -0.084 4.656 4.740 0.000 0.000 0.186 257 N C 1.641 177.043 175.510 -0.180 0.000 1.019 257 N CA 1.211 54.155 53.050 -0.175 0.000 0.856 257 N CB -0.817 37.619 38.487 -0.085 0.000 0.993 257 N HN 0.371 nan 8.380 nan 0.000 0.426 258 L N 0.259 121.349 121.223 -0.221 0.000 2.046 258 L HA 0.068 4.408 4.340 0.000 0.000 0.208 258 L C 1.877 178.602 176.870 -0.242 0.000 1.077 258 L CA 1.456 56.173 54.840 -0.206 0.000 0.747 258 L CB -0.512 41.415 42.059 -0.220 0.000 0.896 258 L HN 0.291 nan 8.230 nan 0.000 0.432 259 L N -0.280 120.751 121.223 -0.320 0.000 2.291 259 L HA 0.121 4.461 4.340 0.000 0.000 0.214 259 L C 1.391 178.062 176.870 -0.332 0.000 1.120 259 L CA 0.635 55.258 54.840 -0.362 0.000 0.799 259 L CB -0.850 40.968 42.059 -0.401 0.000 0.925 259 L HN 0.575 nan 8.230 nan 0.000 0.446 260 G N 1.167 109.858 108.800 -0.182 0.000 2.255 260 G HA2 -0.233 3.727 3.960 0.000 0.000 0.239 260 G HA3 -0.233 3.727 3.960 0.000 0.000 0.239 260 G C -0.143 174.764 174.900 0.012 0.000 1.083 260 G CA -0.384 44.742 45.100 0.044 0.000 0.826 260 G HN 0.286 nan 8.290 nan 0.000 0.493 261 I N 0.562 121.036 120.570 -0.160 0.000 2.563 261 I HA 0.405 4.575 4.170 0.000 0.000 0.276 261 I C 0.524 176.713 176.117 0.119 0.000 1.074 261 I CA -0.660 60.552 61.300 -0.146 0.000 1.124 261 I CB 0.936 38.597 38.000 -0.564 0.000 1.225 261 I HN 0.058 nan 8.210 nan 0.000 0.482 262 R N 3.976 124.595 120.500 0.197 0.000 2.720 262 R HA 0.597 4.937 4.340 0.000 0.000 0.272 262 R C -0.468 175.935 176.300 0.171 0.000 0.991 262 R CA -1.042 55.210 56.100 0.253 0.000 1.010 262 R CB 2.274 32.662 30.300 0.147 0.000 1.141 262 R HN 0.358 nan 8.270 nan 0.000 0.494 263 K N 1.350 121.776 120.400 0.044 0.000 2.118 263 K HA 0.232 4.552 4.320 0.000 0.000 0.267 263 K C 0.917 177.555 176.600 0.064 0.000 0.991 263 K CA -0.405 55.860 56.287 -0.037 0.000 0.916 263 K CB 1.360 33.756 32.500 -0.173 0.000 1.041 263 K HN 0.370 nan 8.250 nan 0.000 0.455 264 R N 1.142 121.701 120.500 0.098 0.000 2.237 264 R HA -0.119 4.221 4.340 0.000 0.000 0.219 264 R C 0.171 176.527 176.300 0.093 0.000 1.080 264 R CA 1.212 57.370 56.100 0.097 0.000 0.995 264 R CB 0.168 30.529 30.300 0.102 0.000 0.875 264 R HN 0.536 nan 8.270 nan 0.000 0.462 265 Q N -0.533 119.327 119.800 0.101 0.000 3.064 265 Q HA 0.184 4.524 4.340 0.000 0.000 0.258 265 Q C -2.240 173.823 176.000 0.106 0.000 0.972 265 Q CA -1.505 54.363 55.803 0.108 0.000 0.761 265 Q CB 1.845 30.648 28.738 0.107 0.000 1.281 265 Q HN -0.012 nan 8.270 nan 0.000 0.455 266 P HA -0.129 nan 4.420 nan 0.000 0.230 266 P C 0.567 177.948 177.300 0.135 0.000 1.158 266 P CA 0.640 63.803 63.100 0.105 0.000 0.769 266 P CB 0.074 31.846 31.700 0.119 0.000 0.807 267 F N 0.337 120.304 119.950 0.028 0.000 2.699 267 F HA 0.033 4.560 4.527 0.000 0.000 0.298 267 F C 0.662 176.471 175.800 0.015 0.000 1.154 267 F CA 0.413 58.429 58.000 0.026 0.000 1.457 267 F CB -0.227 38.787 39.000 0.024 0.000 1.106 267 F HN -0.105 nan 8.300 nan 0.000 0.585 268 Q N 2.573 122.323 119.800 -0.082 0.000 2.331 268 Q HA 0.140 4.480 4.340 0.000 0.000 0.257 268 Q C -0.326 175.586 176.000 -0.148 0.000 0.957 268 Q CA -0.499 55.206 55.803 -0.163 0.000 0.923 268 Q CB 0.956 29.661 28.738 -0.055 0.000 1.212 268 Q HN 0.460 nan 8.270 nan 0.000 0.443 269 E N 1.183 121.268 120.200 -0.192 0.000 2.366 269 E HA 0.386 4.736 4.350 0.000 0.000 0.266 269 E C 0.060 176.603 176.600 -0.094 0.000 1.015 269 E CA -0.467 55.855 56.400 -0.130 0.000 0.906 269 E CB 0.442 30.054 29.700 -0.146 0.000 0.979 269 E HN 0.752 nan 8.360 nan 0.000 0.443 270 G N 3.359 112.131 108.800 -0.047 0.000 2.491 270 G HA2 -0.170 3.790 3.960 0.000 0.000 0.508 270 G HA3 -0.170 3.790 3.960 0.000 0.000 0.508 270 G C -0.888 174.074 174.900 0.102 0.000 1.143 270 G CA -0.881 44.209 45.100 -0.015 0.000 1.277 270 G HN 0.585 nan 8.290 nan 0.000 0.599 271 F N 3.356 123.354 119.950 0.080 0.000 2.894 271 F HA 0.399 4.926 4.527 0.000 0.000 0.310 271 F C 1.296 177.266 175.800 0.285 0.000 1.204 271 F CA -0.785 57.356 58.000 0.235 0.000 1.290 271 F CB 0.068 39.224 39.000 0.260 0.000 1.317 271 F HN 0.241 nan 8.300 nan 0.000 0.545 272 R N 2.254 123.012 120.500 0.429 0.000 2.340 272 R HA 0.403 4.743 4.340 0.000 0.000 0.300 272 R C -0.547 176.077 176.300 0.540 0.000 1.069 272 R CA -0.194 56.129 56.100 0.371 0.000 0.984 272 R CB 1.509 31.909 30.300 0.165 0.000 1.003 272 R HN 0.485 nan 8.270 nan 0.000 0.459 273 I N 2.955 123.853 120.570 0.547 0.000 2.649 273 I HA 0.161 4.331 4.170 0.000 0.000 0.275 273 I C -0.625 175.732 176.117 0.400 0.000 1.153 273 I CA -0.166 61.480 61.300 0.575 0.000 1.069 273 I CB 1.197 39.581 38.000 0.639 0.000 1.227 273 I HN 0.578 nan 8.210 nan 0.000 0.505 274 T N 4.110 118.869 114.554 0.341 0.000 2.771 274 T HA 0.037 4.387 4.350 0.000 0.000 0.290 274 T C 0.609 175.449 174.700 0.234 0.000 1.005 274 T CA -0.002 62.250 62.100 0.252 0.000 0.944 274 T CB 0.702 69.701 68.868 0.219 0.000 1.147 274 T HN 0.568 nan 8.240 nan 0.000 0.534 275 Y N 0.158 120.476 120.300 0.030 0.000 2.314 275 Y HA -0.030 4.520 4.550 0.000 0.000 0.293 275 Y C 1.977 177.890 175.900 0.022 0.000 1.129 275 Y CA 1.404 59.505 58.100 0.002 0.000 1.201 275 Y CB -0.281 38.130 38.460 -0.083 0.000 0.999 275 Y HN 0.664 nan 8.280 nan 0.000 0.541 276 D N 0.027 120.474 120.400 0.078 0.000 2.264 276 D HA -0.154 4.486 4.640 0.000 0.000 0.208 276 D C 1.350 177.636 176.300 -0.023 0.000 0.966 276 D CA 1.450 55.440 54.000 -0.017 0.000 0.864 276 D CB -0.053 40.786 40.800 0.066 0.000 0.933 276 D HN 0.403 nan 8.370 nan 0.000 0.499 277 D N -0.560 119.878 120.400 0.064 0.000 2.348 277 D HA 0.029 4.669 4.640 0.000 0.000 0.211 277 D C 0.866 177.226 176.300 0.100 0.000 0.998 277 D CA 0.200 54.283 54.000 0.137 0.000 0.873 277 D CB 0.367 41.353 40.800 0.311 0.000 0.925 277 D HN 0.296 nan 8.370 nan 0.000 0.524 278 L N 1.577 122.801 121.223 0.001 0.000 2.888 278 L HA 0.159 4.499 4.340 0.000 0.000 0.237 278 L C 0.747 177.530 176.870 -0.144 0.000 1.288 278 L CA -0.198 54.615 54.840 -0.045 0.000 1.110 278 L CB -0.207 41.842 42.059 -0.017 0.000 1.441 278 L HN -0.141 nan 8.230 nan 0.000 0.474 279 E N 1.010 121.134 120.200 -0.127 0.000 2.384 279 E HA 0.206 4.556 4.350 0.000 0.000 0.266 279 E C 0.903 177.422 176.600 -0.134 0.000 1.012 279 E CA 0.628 56.941 56.400 -0.145 0.000 0.901 279 E CB 0.549 30.190 29.700 -0.099 0.000 0.967 279 E HN 0.408 nan 8.360 nan 0.000 0.435 280 G N 2.832 111.536 108.800 -0.161 0.000 2.248 280 G HA2 -0.168 3.792 3.960 0.000 0.000 0.252 280 G HA3 -0.168 3.792 3.960 0.000 0.000 0.252 280 G C 0.253 175.029 174.900 -0.206 0.000 1.085 280 G CA -0.010 44.987 45.100 -0.171 0.000 0.845 280 G HN 0.892 nan 8.290 nan 0.000 0.494 281 G N -0.391 108.261 108.800 -0.246 0.000 5.482 281 G HA2 0.374 4.334 3.960 0.000 0.000 0.208 281 G HA3 0.374 4.334 3.960 0.000 0.000 0.208 281 G C -0.049 174.686 174.900 -0.276 0.000 0.756 281 G CA -0.329 44.627 45.100 -0.239 0.000 0.682 281 G HN 0.377 nan 8.290 nan 0.000 0.405 282 N N 1.225 119.669 118.700 -0.427 0.000 2.483 282 N HA 0.106 4.846 4.740 0.000 0.000 0.264 282 N C 0.326 175.640 175.510 -0.326 0.000 1.197 282 N CA 0.166 52.981 53.050 -0.391 0.000 0.927 282 N CB 1.645 39.776 38.487 -0.595 0.000 1.065 282 N HN 0.203 nan 8.380 nan 0.000 0.461 283 I N 3.498 124.002 120.570 -0.110 0.000 2.505 283 I HA 0.053 4.223 4.170 0.000 0.000 0.287 283 I C -1.888 174.343 176.117 0.189 0.000 1.104 283 I CA -1.489 59.784 61.300 -0.045 0.000 1.387 283 I CB 0.250 38.131 38.000 -0.198 0.000 1.404 283 I HN 0.146 nan 8.210 nan 0.000 0.528 284 P HA 0.038 nan 4.420 nan 0.000 0.267 284 P C -0.304 177.251 177.300 0.424 0.000 1.209 284 P CA -0.047 63.333 63.100 0.467 0.000 0.763 284 P CB 0.659 32.613 31.700 0.423 0.000 0.816 285 A N 4.494 127.523 122.820 0.347 0.000 2.406 285 A HA 0.234 4.554 4.320 0.000 0.000 0.243 285 A C 0.300 177.988 177.584 0.175 0.000 1.082 285 A CA -0.234 51.981 52.037 0.296 0.000 0.786 285 A CB -0.268 18.885 19.000 0.255 0.000 1.029 285 A HN 0.504 nan 8.150 nan 0.000 0.495 286 L N -0.006 121.287 121.223 0.116 0.000 2.475 286 L HA 0.301 4.641 4.340 0.000 0.000 0.253 286 L C 0.101 176.969 176.870 -0.004 0.000 1.198 286 L CA -0.565 54.257 54.840 -0.031 0.000 0.814 286 L CB 0.365 42.391 42.059 -0.056 0.000 1.134 286 L HN 0.688 nan 8.230 nan 0.000 0.478 287 L N 0.702 121.897 121.223 -0.048 0.000 2.309 287 L HA 0.292 4.632 4.340 0.000 0.000 0.282 287 L C -0.246 176.600 176.870 -0.040 0.000 1.036 287 L CA -0.185 54.619 54.840 -0.059 0.000 0.806 287 L CB 1.192 43.183 42.059 -0.114 0.000 1.220 287 L HN 0.370 nan 8.230 nan 0.000 0.429 288 D N 3.431 123.816 120.400 -0.026 0.000 2.357 288 D HA -0.026 4.614 4.640 0.000 0.000 0.265 288 D C 0.874 177.196 176.300 0.037 0.000 1.334 288 D CA 0.356 54.356 54.000 -0.001 0.000 0.984 288 D CB 0.898 41.701 40.800 0.004 0.000 1.077 288 D HN 0.475 nan 8.370 nan 0.000 0.514 289 V N 3.992 123.929 119.914 0.037 0.000 2.407 289 V HA -0.129 3.991 4.120 0.000 0.000 0.245 289 V C 1.411 177.562 176.094 0.095 0.000 1.041 289 V CA 1.412 63.760 62.300 0.081 0.000 1.040 289 V CB -0.035 31.820 31.823 0.054 0.000 0.671 289 V HN 0.469 nan 8.190 nan 0.000 0.455 290 D N -0.061 120.372 120.400 0.055 0.000 2.378 290 D HA -0.002 4.638 4.640 0.000 0.000 0.222 290 D C 1.716 178.039 176.300 0.039 0.000 0.980 290 D CA 1.234 55.258 54.000 0.040 0.000 0.907 290 D CB 0.425 41.239 40.800 0.024 0.000 0.899 290 D HN 0.592 nan 8.370 nan 0.000 0.527 291 A N -0.605 122.250 122.820 0.059 0.000 2.108 291 A HA -0.034 4.286 4.320 0.000 0.000 0.206 291 A C 1.836 179.471 177.584 0.085 0.000 1.212 291 A CA -0.113 51.956 52.037 0.053 0.000 0.843 291 A CB -0.261 18.765 19.000 0.045 0.000 0.902 291 A HN 0.177 nan 8.150 nan 0.000 0.477 292 Y N 1.059 121.351 120.300 -0.012 0.000 2.163 292 Y HA -0.161 4.389 4.550 0.000 0.000 0.288 292 Y C 2.301 178.195 175.900 -0.009 0.000 1.136 292 Y CA 2.333 60.426 58.100 -0.012 0.000 1.147 292 Y CB -0.262 38.189 38.460 -0.014 0.000 0.987 292 Y HN 0.382 nan 8.280 nan 0.000 0.509 293 Q N -0.541 119.184 119.800 -0.124 0.000 2.245 293 Q HA 0.006 4.346 4.340 0.000 0.000 0.201 293 Q C 2.394 178.316 176.000 -0.131 0.000 0.955 293 Q CA 0.766 56.447 55.803 -0.203 0.000 0.870 293 Q CB -0.124 28.576 28.738 -0.064 0.000 0.945 293 Q HN 0.571 nan 8.270 nan 0.000 0.461 294 A N 0.554 123.334 122.820 -0.068 0.000 1.873 294 A HA -0.161 4.159 4.320 0.000 0.000 0.215 294 A C 2.219 179.768 177.584 -0.059 0.000 1.186 294 A CA 1.617 53.626 52.037 -0.046 0.000 0.616 294 A CB -0.669 18.320 19.000 -0.018 0.000 0.823 294 A HN 0.259 nan 8.150 nan 0.000 0.442 295 S N -0.959 114.702 115.700 -0.064 0.000 2.356 295 S HA -0.058 4.412 4.470 0.000 0.000 0.223 295 S C 1.092 175.640 174.600 -0.086 0.000 1.032 295 S CA 0.942 59.107 58.200 -0.059 0.000 1.005 295 S CB -0.652 62.524 63.200 -0.040 0.000 0.867 295 S HN 0.413 nan 8.310 nan 0.000 0.449 376 K N 1.550 121.973 120.400 0.038 0.000 2.527 376 K HA 0.391 4.711 4.320 0.000 0.000 0.260 376 K C -2.311 174.339 176.600 0.083 0.000 0.937 376 K CA -1.647 54.685 56.287 0.075 0.000 0.826 376 K CB 1.769 34.352 32.500 0.138 0.000 1.359 376 K HN 0.155 nan 8.250 nan 0.000 0.434 377 P HA -0.187 nan 4.420 nan 0.000 0.213 377 P C 1.136 178.470 177.300 0.056 0.000 1.170 377 P CA 1.913 65.062 63.100 0.083 0.000 0.898 377 P CB -0.093 31.675 31.700 0.112 0.000 0.787 378 V N -1.941 118.014 119.914 0.068 0.000 0.811 378 V HA -0.446 3.674 4.120 0.000 0.000 0.097 378 V C 1.867 177.928 176.094 -0.055 0.000 1.319 378 V CA 2.620 64.895 62.300 -0.043 0.000 3.129 378 V CB -2.206 29.587 31.823 -0.051 0.000 0.563 378 V HN 0.102 nan 8.190 nan 0.000 0.469 379 I N 0.601 121.149 120.570 -0.037 0.000 2.236 379 I HA -0.201 3.969 4.170 0.000 0.000 0.249 379 I C 1.696 177.792 176.117 -0.035 0.000 1.102 379 I CA 1.925 63.200 61.300 -0.042 0.000 1.365 379 I CB -0.595 37.386 38.000 -0.030 0.000 1.051 379 I HN 0.502 nan 8.210 nan 0.000 0.420 380 K N 3.385 123.773 120.400 -0.020 0.000 2.395 380 K HA 0.092 4.412 4.320 0.000 0.000 0.283 380 K C -2.103 174.485 176.600 -0.020 0.000 1.068 380 K CA -1.144 55.134 56.287 -0.015 0.000 1.039 380 K CB -0.025 32.472 32.500 -0.005 0.000 0.924 380 K HN 0.124 nan 8.250 nan 0.000 0.468 381 P HA 0.070 nan 4.420 nan 0.000 0.278 381 P C -0.768 176.517 177.300 -0.024 0.000 1.266 381 P CA -0.765 62.331 63.100 -0.008 0.000 0.807 381 P CB 0.718 32.428 31.700 0.017 0.000 1.094 382 L N 1.281 122.485 121.223 -0.032 0.000 2.315 382 L HA 0.182 4.522 4.340 0.000 0.000 0.283 382 L C 1.091 177.820 176.870 -0.235 0.000 1.089 382 L CA 0.846 55.615 54.840 -0.118 0.000 0.833 382 L CB -0.291 41.700 42.059 -0.115 0.000 1.170 382 L HN 0.359 nan 8.230 nan 0.000 0.442 383 T N 2.801 117.226 114.554 -0.214 0.000 2.815 383 T HA 0.138 4.488 4.350 0.000 0.000 0.244 383 T C 0.464 174.949 174.700 -0.358 0.000 1.040 383 T CA 0.458 62.426 62.100 -0.219 0.000 1.176 383 T CB 0.054 68.863 68.868 -0.099 0.000 0.880 383 T HN 0.605 nan 8.240 nan 0.000 0.414 384 E N 1.052 121.105 120.200 -0.245 0.000 2.504 384 E HA 0.430 4.780 4.350 0.000 0.000 0.253 384 E C -0.420 176.054 176.600 -0.210 0.000 1.151 384 E CA -0.697 55.582 56.400 -0.203 0.000 0.972 384 E CB 0.823 30.466 29.700 -0.095 0.000 1.247 384 E HN 0.478 nan 8.360 nan 0.000 0.519 385 D N -1.170 119.167 120.400 -0.104 0.000 3.650 385 D HA 0.073 4.713 4.640 0.000 0.000 0.341 385 D C -0.797 175.503 176.300 0.001 0.000 1.479 385 D CA -0.530 53.444 54.000 -0.044 0.000 0.963 385 D CB 0.112 40.911 40.800 -0.001 0.000 1.449 385 D HN 0.209 nan 8.370 nan 0.000 0.601 386 S N -0.241 115.478 115.700 0.031 0.000 2.549 386 S HA 0.216 4.686 4.470 0.000 0.000 0.279 386 S C 0.433 175.060 174.600 0.043 0.000 1.321 386 S CA 0.140 58.362 58.200 0.037 0.000 1.054 386 S CB 0.454 63.682 63.200 0.047 0.000 0.899 386 S HN 0.530 nan 8.310 nan 0.000 0.497 387 K N 0.900 121.321 120.400 0.035 0.000 3.610 387 K HA -0.189 4.131 4.320 0.000 0.000 0.283 387 K C -0.649 175.969 176.600 0.029 0.000 1.210 387 K CA 1.088 57.398 56.287 0.038 0.000 1.026 387 K CB -1.117 31.417 32.500 0.056 0.000 1.295 387 K HN 0.796 nan 8.250 nan 0.000 0.468 388 K N 0.023 120.435 120.400 0.020 0.000 6.568 388 K HA -0.181 4.139 4.320 0.000 0.000 0.743 388 K C -1.043 175.565 176.600 0.014 0.000 1.943 388 K CA 0.996 57.287 56.287 0.007 0.000 1.677 388 K CB -0.529 31.973 32.500 0.003 0.000 1.940 388 K HN 0.344 nan 8.250 nan 0.000 0.318 389 R N 1.631 122.142 120.500 0.018 0.000 2.631 389 R HA 0.150 4.490 4.340 0.000 0.000 0.289 389 R C -0.550 175.793 176.300 0.071 0.000 1.303 389 R CA -0.669 55.456 56.100 0.041 0.000 0.989 389 R CB 1.605 31.936 30.300 0.052 0.000 1.208 389 R HN 0.576 nan 8.270 nan 0.000 0.461 390 S N 1.900 117.630 115.700 0.051 0.000 2.537 390 S HA 0.027 4.497 4.470 0.000 0.000 0.286 390 S C 0.725 175.467 174.600 0.236 0.000 1.299 390 S CA -0.422 57.818 58.200 0.065 0.000 1.067 390 S CB 0.367 63.588 63.200 0.036 0.000 0.864 390 S HN 0.443 nan 8.310 nan 0.000 0.494 391 Y N 1.484 121.833 120.300 0.082 0.000 2.632 391 Y HA 0.074 4.624 4.550 0.000 0.000 0.301 391 Y C 1.131 177.122 175.900 0.152 0.000 1.172 391 Y CA -0.348 57.843 58.100 0.150 0.000 1.328 391 Y CB -1.435 37.117 38.460 0.154 0.000 1.016 391 Y HN 0.761 nan 8.280 nan 0.000 0.529 392 N N 0.307 119.136 118.700 0.215 0.000 2.699 392 N HA -0.190 4.550 4.740 0.000 0.000 0.257 392 N C -0.908 174.668 175.510 0.109 0.000 1.077 392 N CA 0.349 53.456 53.050 0.096 0.000 0.702 392 N CB -1.383 37.092 38.487 -0.020 0.000 0.886 392 N HN 0.274 nan 8.380 nan 0.000 0.549 393 L N 1.493 122.788 121.223 0.120 0.000 2.426 393 L HA 0.203 4.543 4.340 0.000 0.000 0.271 393 L C 2.496 179.417 176.870 0.085 0.000 1.169 393 L CA -0.456 54.455 54.840 0.118 0.000 0.836 393 L CB 0.429 42.548 42.059 0.100 0.000 1.112 393 L HN 0.340 nan 8.230 nan 0.000 0.465 394 I N -0.619 120.010 120.570 0.099 0.000 2.335 394 I HA -0.131 4.039 4.170 0.000 0.000 0.251 394 I C 0.705 176.859 176.117 0.062 0.000 1.129 394 I CA 0.765 62.115 61.300 0.083 0.000 1.402 394 I CB -0.261 37.804 38.000 0.108 0.000 1.069 394 I HN 0.696 nan 8.210 nan 0.000 0.424 395 S N -0.354 115.381 115.700 0.058 0.000 2.661 395 S HA 0.335 4.805 4.470 0.000 0.000 0.268 395 S C -0.010 174.610 174.600 0.032 0.000 1.162 395 S CA -0.821 57.404 58.200 0.041 0.000 0.817 395 S CB 1.040 64.263 63.200 0.038 0.000 1.141 395 S HN 0.144 nan 8.310 nan 0.000 0.477 396 N N 0.661 119.374 118.700 0.022 0.000 2.467 396 N HA 0.073 4.813 4.740 0.000 0.000 0.184 396 N C -0.051 175.464 175.510 0.008 0.000 1.106 396 N CA 0.674 53.732 53.050 0.014 0.000 0.892 396 N CB -0.057 38.435 38.487 0.010 0.000 0.969 396 N HN 0.515 nan 8.380 nan 0.000 0.454 397 D N -0.064 120.341 120.400 0.008 0.000 2.615 397 D HA 0.093 4.733 4.640 0.000 0.000 0.259 397 D C 0.466 176.758 176.300 -0.013 0.000 0.999 397 D CA 0.306 54.305 54.000 -0.001 0.000 0.938 397 D CB 0.294 41.095 40.800 0.002 0.000 1.121 397 D HN -0.081 nan 8.370 nan 0.000 0.487 398 S N 0.156 115.853 115.700 -0.006 0.000 2.596 398 S HA 0.084 4.554 4.470 0.000 0.000 0.260 398 S C 1.573 176.134 174.600 -0.064 0.000 1.336 398 S CA 0.231 58.411 58.200 -0.033 0.000 0.993 398 S CB 1.321 64.530 63.200 0.014 0.000 0.923 398 S HN 0.337 nan 8.310 nan 0.000 0.567 399 T N -1.378 113.063 114.554 -0.188 0.000 3.040 399 T HA 0.278 4.628 4.350 0.000 0.000 0.252 399 T C 0.450 175.078 174.700 -0.119 0.000 1.064 399 T CA 0.053 62.028 62.100 -0.209 0.000 1.110 399 T CB -0.285 68.384 68.868 -0.332 0.000 0.921 399 T HN 0.395 nan 8.240 nan 0.000 0.480 400 F N 3.153 123.160 119.950 0.096 0.000 2.403 400 F HA 0.468 4.995 4.527 0.000 0.000 0.320 400 F C 1.552 177.413 175.800 0.102 0.000 1.176 400 F CA -0.935 57.120 58.000 0.092 0.000 1.206 400 F CB 0.811 39.845 39.000 0.056 0.000 1.235 400 F HN 0.079 nan 8.300 nan 0.000 0.565 401 T N -2.102 112.658 114.554 0.345 0.000 2.889 401 T HA 0.246 4.596 4.350 0.000 0.000 0.278 401 T C 0.066 174.876 174.700 0.183 0.000 0.995 401 T CA -0.890 61.360 62.100 0.251 0.000 0.966 401 T CB 1.224 70.272 68.868 0.300 0.000 1.237 401 T HN 0.604 nan 8.240 nan 0.000 0.591 402 Q N -0.599 119.266 119.800 0.107 0.000 2.212 402 Q HA 0.165 4.505 4.340 0.000 0.000 0.213 402 Q C -1.025 174.962 176.000 -0.022 0.000 0.874 402 Q CA -0.018 55.810 55.803 0.042 0.000 0.965 402 Q CB -0.131 28.576 28.738 -0.051 0.000 1.074 402 Q HN 0.588 nan 8.270 nan 0.000 0.473 403 Y N 0.777 121.096 120.300 0.032 0.000 2.700 403 Y HA 0.244 4.794 4.550 0.000 0.000 0.333 403 Y C 0.048 175.914 175.900 -0.056 0.000 1.036 403 Y CA -0.888 57.188 58.100 -0.039 0.000 1.287 403 Y CB 0.458 38.822 38.460 -0.159 0.000 1.132 403 Y HN -0.104 nan 8.280 nan 0.000 0.510 404 R N 1.755 122.353 120.500 0.163 0.000 2.347 404 R HA 0.208 4.548 4.340 0.000 0.000 0.304 404 R C -0.109 176.220 176.300 0.048 0.000 1.072 404 R CA -0.143 55.986 56.100 0.047 0.000 0.980 404 R CB 0.870 31.158 30.300 -0.020 0.000 0.986 404 R HN 0.409 nan 8.270 nan 0.000 0.448 405 S N 1.985 117.684 115.700 -0.001 0.000 2.549 405 S HA 0.232 4.702 4.470 0.000 0.000 0.297 405 S C 0.201 174.890 174.600 0.148 0.000 1.115 405 S CA -0.785 57.447 58.200 0.054 0.000 1.059 405 S CB 0.530 63.733 63.200 0.005 0.000 1.046 405 S HN 0.768 nan 8.310 nan 0.000 0.506 406 W N 3.907 125.249 121.300 0.069 0.000 2.481 406 W HA 0.042 4.702 4.660 0.000 0.000 0.293 406 W C 1.506 178.125 176.519 0.168 0.000 1.201 406 W CA 0.743 58.147 57.345 0.098 0.000 1.328 406 W CB -0.410 29.108 29.460 0.097 0.000 1.112 406 W HN 0.950 nan 8.180 nan 0.000 0.546 407 Y N 0.781 121.258 120.300 0.296 0.000 2.224 407 Y HA -0.173 4.377 4.550 0.000 0.000 0.289 407 Y C 2.085 178.012 175.900 0.045 0.000 1.146 407 Y CA 2.031 60.225 58.100 0.158 0.000 1.182 407 Y CB -0.509 38.118 38.460 0.279 0.000 0.983 407 Y HN -0.097 nan 8.280 nan 0.000 0.524 408 L N -1.194 120.099 121.223 0.116 0.000 2.240 408 L HA -0.049 4.291 4.340 0.000 0.000 0.211 408 L C 2.441 179.276 176.870 -0.058 0.000 1.106 408 L CA 0.820 55.679 54.840 0.032 0.000 0.793 408 L CB -0.646 41.386 42.059 -0.045 0.000 0.927 408 L HN 0.213 nan 8.230 nan 0.000 0.446 409 A N -1.324 121.409 122.820 -0.145 0.000 2.169 409 A HA -0.138 4.182 4.320 0.000 0.000 0.212 409 A C 1.879 179.289 177.584 -0.291 0.000 1.153 409 A CA 0.468 52.381 52.037 -0.207 0.000 0.756 409 A CB -0.310 18.567 19.000 -0.205 0.000 0.813 409 A HN 0.390 nan 8.150 nan 0.000 0.471 410 Y N 2.206 122.187 120.300 -0.531 0.000 2.256 410 Y HA -0.103 4.447 4.550 0.000 0.000 0.267 410 Y C 1.827 177.475 175.900 -0.420 0.000 1.069 410 Y CA 2.039 59.786 58.100 -0.588 0.000 1.070 410 Y CB -0.240 37.723 38.460 -0.829 0.000 1.020 410 Y HN 0.458 nan 8.280 nan 0.000 0.476 411 N N -1.599 116.910 118.700 -0.320 0.000 2.322 411 N HA -0.032 4.708 4.740 0.000 0.000 0.194 411 N C 0.222 175.414 175.510 -0.531 0.000 1.126 411 N CA 0.675 53.451 53.050 -0.456 0.000 0.845 411 N CB -0.669 37.593 38.487 -0.374 0.000 0.976 411 N HN 0.490 nan 8.380 nan 0.000 0.475 412 Y N -0.706 119.451 120.300 -0.239 0.000 2.430 412 Y HA 0.447 4.997 4.550 0.000 0.000 0.254 412 Y C 1.801 177.590 175.900 -0.186 0.000 1.088 412 Y CA -0.362 57.622 58.100 -0.193 0.000 1.267 412 Y CB 0.613 38.959 38.460 -0.191 0.000 1.204 412 Y HN 0.181 nan 8.280 nan 0.000 0.515 413 G N -0.585 108.163 108.800 -0.087 0.000 2.531 413 G HA2 0.016 3.976 3.960 0.000 0.000 0.253 413 G HA3 0.016 3.976 3.960 0.000 0.000 0.253 413 G C -0.989 173.839 174.900 -0.120 0.000 1.439 413 G CA -0.310 44.724 45.100 -0.109 0.000 1.056 413 G HN -0.048 nan 8.290 nan 0.000 0.555 414 D N 0.114 120.448 120.400 -0.110 0.000 2.347 414 D HA 0.313 4.953 4.640 0.000 0.000 0.235 414 D C -1.595 174.631 176.300 -0.123 0.000 1.149 414 D CA -1.519 52.422 54.000 -0.098 0.000 0.850 414 D CB 1.706 42.465 40.800 -0.067 0.000 1.061 414 D HN -0.126 nan 8.370 nan 0.000 0.487 415 P HA 0.010 nan 4.420 nan 0.000 0.244 415 P C 0.632 177.863 177.300 -0.114 0.000 1.211 415 P CA 0.713 63.709 63.100 -0.172 0.000 0.760 415 P CB 0.364 31.950 31.700 -0.189 0.000 0.961 416 Q N -2.001 117.752 119.800 -0.079 0.000 2.378 416 Q HA 0.101 4.441 4.340 0.000 0.000 0.229 416 Q C 0.706 176.690 176.000 -0.027 0.000 0.882 416 Q CA 1.151 56.925 55.803 -0.049 0.000 0.936 416 Q CB 0.570 29.284 28.738 -0.041 0.000 1.092 416 Q HN 0.277 nan 8.270 nan 0.000 0.535 417 T N -3.610 110.929 114.554 -0.026 0.000 3.328 417 T HA 0.284 4.634 4.350 0.000 0.000 0.305 417 T C 0.569 175.277 174.700 0.014 0.000 0.939 417 T CA 0.014 62.114 62.100 0.000 0.000 0.950 417 T CB 0.639 69.503 68.868 -0.006 0.000 1.182 417 T HN 0.140 nan 8.240 nan 0.000 0.545 418 G N 1.374 110.165 108.800 -0.015 0.000 2.582 418 G HA2 0.545 4.505 3.960 0.000 0.000 0.232 418 G HA3 0.545 4.505 3.960 0.000 0.000 0.232 418 G C 0.641 175.558 174.900 0.029 0.000 1.458 418 G CA -0.568 44.519 45.100 -0.023 0.000 1.062 418 G HN 0.148 nan 8.290 nan 0.000 0.566 419 I N -0.538 119.995 120.570 -0.061 0.000 2.617 419 I HA 0.105 4.275 4.170 0.000 0.000 0.256 419 I C 2.500 178.463 176.117 -0.257 0.000 1.167 419 I CA 0.514 61.729 61.300 -0.142 0.000 1.469 419 I CB -0.068 37.788 38.000 -0.240 0.000 1.098 419 I HN 0.415 nan 8.210 nan 0.000 0.436 420 R N -0.680 119.659 120.500 -0.268 0.000 2.369 420 R HA -0.072 4.268 4.340 0.000 0.000 0.200 420 R C 2.030 178.231 176.300 -0.165 0.000 1.046 420 R CA 0.825 56.716 56.100 -0.348 0.000 1.057 420 R CB -0.129 29.812 30.300 -0.599 0.000 0.888 420 R HN 0.306 nan 8.270 nan 0.000 0.474 421 S N -0.370 115.313 115.700 -0.030 0.000 2.456 421 S HA -0.001 4.469 4.470 0.000 0.000 0.224 421 S C 1.027 175.753 174.600 0.209 0.000 1.035 421 S CA 0.377 58.633 58.200 0.092 0.000 0.940 421 S CB 0.101 63.396 63.200 0.159 0.000 0.799 421 S HN 0.681 nan 8.310 nan 0.000 0.508 422 W N 2.076 123.383 121.300 0.012 0.000 2.714 422 W HA 0.361 5.021 4.660 0.000 0.000 0.353 422 W C 0.148 176.701 176.519 0.057 0.000 0.999 422 W CA 0.310 57.666 57.345 0.018 0.000 1.629 422 W CB -1.328 28.130 29.460 -0.005 0.000 1.106 422 W HN 0.230 nan 8.180 nan 0.000 0.545 423 T N 0.153 114.582 114.554 -0.208 0.000 2.844 423 T HA 0.821 5.171 4.350 0.000 0.000 0.274 423 T C -0.673 174.111 174.700 0.141 0.000 0.991 423 T CA -0.505 61.544 62.100 -0.086 0.000 0.983 423 T CB 2.259 71.089 68.868 -0.063 0.000 1.310 423 T HN 0.047 nan 8.240 nan 0.000 0.596 424 L N 0.075 121.445 121.223 0.246 0.000 2.611 424 L HA 0.363 4.703 4.340 0.000 0.000 0.260 424 L C -1.282 175.666 176.870 0.129 0.000 0.924 424 L CA -0.858 54.121 54.840 0.232 0.000 0.901 424 L CB 2.265 44.412 42.059 0.147 0.000 1.369 424 L HN 0.570 nan 8.230 nan 0.000 0.415 425 L N 2.938 124.093 121.223 -0.113 0.000 2.401 425 L HA 0.286 4.626 4.340 0.000 0.000 0.283 425 L C -0.214 176.577 176.870 -0.133 0.000 1.151 425 L CA 0.288 54.956 54.840 -0.287 0.000 0.942 425 L CB 0.105 41.710 42.059 -0.757 0.000 1.283 425 L HN 0.629 nan 8.230 nan 0.000 0.442 426 C N 0.649 119.927 119.300 -0.037 0.000 2.354 426 C HA 0.488 4.948 4.460 0.000 0.000 0.381 426 C C 0.864 175.871 174.990 0.028 0.000 1.240 426 C CA -0.684 58.334 59.018 0.000 0.000 2.089 426 C CB 1.503 29.264 27.740 0.035 0.000 2.234 426 C HN 0.608 nan 8.230 nan 0.000 0.544 427 T N 3.072 117.646 114.554 0.033 0.000 2.901 427 T HA 0.119 4.469 4.350 0.000 0.000 0.301 427 T C -1.492 173.244 174.700 0.060 0.000 1.012 427 T CA -0.176 61.956 62.100 0.053 0.000 1.135 427 T CB 0.704 69.583 68.868 0.017 0.000 0.936 427 T HN 0.564 nan 8.240 nan 0.000 0.539 428 P HA -0.136 nan 4.420 nan 0.000 0.214 428 P C -0.110 177.160 177.300 -0.051 0.000 1.172 428 P CA 1.142 64.231 63.100 -0.018 0.000 0.925 428 P CB -0.087 31.576 31.700 -0.061 0.000 0.793 429 D N -3.097 117.273 120.400 -0.051 0.000 5.070 429 D HA -0.113 4.527 4.640 0.000 0.000 0.239 429 D C 0.806 177.063 176.300 -0.071 0.000 1.194 429 D CA 0.426 54.392 54.000 -0.057 0.000 1.284 429 D CB -0.193 40.583 40.800 -0.040 0.000 0.729 429 D HN -0.003 nan 8.370 nan 0.000 0.365 430 V N 1.182 121.051 119.914 -0.075 0.000 2.453 430 V HA -0.180 3.940 4.120 0.000 0.000 0.247 430 V C 2.375 178.439 176.094 -0.051 0.000 1.048 430 V CA 1.986 64.242 62.300 -0.073 0.000 1.049 430 V CB -0.916 30.865 31.823 -0.069 0.000 0.672 430 V HN 0.770 nan 8.190 nan 0.000 0.457 431 T N -3.683 110.850 114.554 -0.035 0.000 2.996 431 T HA -0.231 4.119 4.350 0.000 0.000 0.271 431 T C 1.408 176.095 174.700 -0.021 0.000 1.126 431 T CA 1.054 63.145 62.100 -0.015 0.000 1.103 431 T CB -1.139 67.730 68.868 0.002 0.000 0.870 431 T HN 0.826 nan 8.240 nan 0.000 0.528 432 C N -0.473 118.804 119.300 -0.037 0.000 5.421 432 C HA 0.054 4.514 4.460 0.000 0.000 0.284 432 C C 1.224 176.203 174.990 -0.018 0.000 1.996 432 C CA 0.507 59.501 59.018 -0.039 0.000 1.808 432 C CB -1.872 25.846 27.740 -0.037 0.000 2.619 432 C HN 1.479 nan 8.230 nan 0.000 0.505 433 G N -1.098 107.698 108.800 -0.007 0.000 2.386 433 G HA2 0.446 4.406 3.960 0.000 0.000 0.302 433 G HA3 0.446 4.406 3.960 0.000 0.000 0.302 433 G C -0.479 174.429 174.900 0.013 0.000 1.629 433 G CA 0.550 45.654 45.100 0.007 0.000 0.917 433 G HN 0.911 nan 8.290 nan 0.000 0.676 434 S N 0.613 116.322 115.700 0.016 0.000 3.697 434 S HA 0.258 4.728 4.470 0.000 0.000 0.207 434 S C 0.360 174.974 174.600 0.024 0.000 1.459 434 S CA -0.356 57.856 58.200 0.021 0.000 1.122 434 S CB -0.410 62.798 63.200 0.015 0.000 1.311 434 S HN 0.409 nan 8.310 nan 0.000 0.487 435 E N 2.168 122.382 120.200 0.022 0.000 2.324 435 E HA 0.045 4.395 4.350 0.000 0.000 0.271 435 E C -0.019 176.583 176.600 0.003 0.000 1.028 435 E CA 0.064 56.472 56.400 0.013 0.000 0.890 435 E CB 0.764 30.471 29.700 0.011 0.000 1.004 435 E HN 0.632 nan 8.360 nan 0.000 0.431 436 Q N 2.342 122.120 119.800 -0.036 0.000 2.256 436 Q HA 0.294 4.634 4.340 0.000 0.000 0.254 436 Q C -0.069 175.813 176.000 -0.196 0.000 0.916 436 Q CA -0.668 55.088 55.803 -0.077 0.000 0.932 436 Q CB 1.176 29.863 28.738 -0.086 0.000 1.207 436 Q HN 0.440 nan 8.270 nan 0.000 0.426 437 V N 1.712 121.570 119.914 -0.094 0.000 3.336 437 V HA 0.411 4.531 4.120 0.000 0.000 0.304 437 V C -0.900 175.090 176.094 -0.172 0.000 1.073 437 V CA -0.428 61.815 62.300 -0.095 0.000 1.074 437 V CB 0.417 32.255 31.823 0.024 0.000 1.161 437 V HN 0.685 nan 8.190 nan 0.000 0.460 438 Y N -0.615 119.740 120.300 0.092 0.000 2.485 438 Y HA 0.677 5.227 4.550 0.000 0.000 0.345 438 Y C -0.516 175.394 175.900 0.018 0.000 0.998 438 Y CA -0.701 57.472 58.100 0.121 0.000 1.059 438 Y CB 1.848 40.364 38.460 0.092 0.000 1.234 438 Y HN 0.776 nan 8.280 nan 0.000 0.461 439 W N 1.186 122.593 121.300 0.179 0.000 2.719 439 W HA 0.717 5.377 4.660 0.000 0.000 0.352 439 W C -0.726 175.769 176.519 -0.040 0.000 1.085 439 W CA -0.424 56.944 57.345 0.038 0.000 1.187 439 W CB 2.159 31.586 29.460 -0.054 0.000 1.417 439 W HN 0.478 nan 8.180 nan 0.000 0.557 440 S N 0.931 116.725 115.700 0.156 0.000 2.552 440 S HA 0.771 5.241 4.470 0.000 0.000 0.272 440 S C -1.636 172.920 174.600 -0.074 0.000 1.150 440 S CA -1.045 57.146 58.200 -0.016 0.000 0.849 440 S CB 1.041 64.195 63.200 -0.077 0.000 1.113 440 S HN 0.453 nan 8.310 nan 0.000 0.458 441 L N 1.703 122.843 121.223 -0.139 0.000 2.492 441 L HA 0.356 4.696 4.340 0.000 0.000 0.259 441 L C -2.415 174.334 176.870 -0.202 0.000 1.229 441 L CA -1.536 53.204 54.840 -0.167 0.000 0.903 441 L CB 2.010 44.012 42.059 -0.095 0.000 1.114 441 L HN 0.449 nan 8.230 nan 0.000 0.494 442 P HA -0.137 nan 4.420 nan 0.000 0.214 442 P C 0.367 177.564 177.300 -0.172 0.000 1.163 442 P CA 1.320 64.256 63.100 -0.273 0.000 0.883 442 P CB 0.257 31.671 31.700 -0.477 0.000 0.788 443 D N -2.433 117.862 120.400 -0.175 0.000 2.332 443 D HA 0.085 4.725 4.640 0.000 0.000 0.244 443 D C 1.360 177.605 176.300 -0.092 0.000 1.136 443 D CA 0.466 54.397 54.000 -0.115 0.000 0.884 443 D CB -0.190 40.544 40.800 -0.110 0.000 0.906 443 D HN 0.168 nan 8.370 nan 0.000 0.520 444 M N -1.148 118.396 119.600 -0.092 0.000 1.778 444 M HA 0.138 4.618 4.480 0.000 0.000 0.187 444 M C -0.974 175.294 176.300 -0.054 0.000 1.383 444 M CA -0.020 55.235 55.300 -0.074 0.000 0.883 444 M CB 0.763 33.314 32.600 -0.082 0.000 1.599 444 M HN -0.180 nan 8.290 nan 0.000 0.592 445 M N 2.669 122.234 119.600 -0.060 0.000 2.216 445 M HA 0.336 4.816 4.480 0.000 0.000 0.356 445 M C -0.290 175.994 176.300 -0.027 0.000 1.205 445 M CA 0.099 55.377 55.300 -0.037 0.000 1.122 445 M CB 0.739 33.309 32.600 -0.050 0.000 1.571 445 M HN 0.290 nan 8.290 nan 0.000 0.464 446 Q N 1.237 121.040 119.800 0.005 0.000 2.474 446 Q HA 0.039 4.379 4.340 0.000 0.000 0.256 446 Q C -0.548 175.462 176.000 0.017 0.000 1.048 446 Q CA -0.017 55.795 55.803 0.016 0.000 0.922 446 Q CB 0.606 29.365 28.738 0.035 0.000 1.288 446 Q HN 0.454 nan 8.270 nan 0.000 0.484 447 D N 3.158 123.580 120.400 0.037 0.000 2.412 447 D HA 0.061 4.701 4.640 0.000 0.000 0.257 447 D C -2.189 174.186 176.300 0.125 0.000 1.217 447 D CA -0.779 53.268 54.000 0.079 0.000 0.897 447 D CB 0.366 41.229 40.800 0.104 0.000 1.132 447 D HN 0.135 nan 8.370 nan 0.000 0.493 448 P HA -0.015 nan 4.420 nan 0.000 0.267 448 P C 0.841 178.326 177.300 0.309 0.000 1.328 448 P CA -0.092 63.154 63.100 0.244 0.000 0.990 448 P CB 0.615 32.460 31.700 0.242 0.000 1.168 449 V N 2.680 122.688 119.914 0.156 0.000 0.657 449 V HA -0.406 3.714 4.120 0.000 0.000 0.092 449 V C 1.889 178.011 176.094 0.046 0.000 1.242 449 V CA 2.679 65.030 62.300 0.086 0.000 3.205 449 V CB -2.245 29.616 31.823 0.062 0.000 0.430 449 V HN 0.488 nan 8.190 nan 0.000 0.421 450 T N 0.292 114.828 114.554 -0.029 0.000 3.086 450 T HA 0.341 4.691 4.350 0.000 0.000 0.250 450 T C 0.093 174.716 174.700 -0.129 0.000 1.074 450 T CA 0.148 62.182 62.100 -0.109 0.000 0.988 450 T CB -0.215 68.544 68.868 -0.181 0.000 0.988 450 T HN 0.289 nan 8.240 nan 0.000 0.530 451 F N 2.225 122.179 119.950 0.007 0.000 2.506 451 F HA 0.354 4.881 4.527 0.000 0.000 0.351 451 F C 1.022 176.830 175.800 0.014 0.000 1.136 451 F CA -0.389 57.617 58.000 0.009 0.000 1.298 451 F CB 0.557 39.563 39.000 0.011 0.000 1.145 451 F HN -0.150 nan 8.300 nan 0.000 0.593 452 R N 0.711 121.346 120.500 0.225 0.000 2.854 452 R HA 0.490 4.830 4.340 0.000 0.000 0.271 452 R C -0.905 175.475 176.300 0.133 0.000 0.996 452 R CA -0.825 55.355 56.100 0.133 0.000 0.961 452 R CB 1.591 31.939 30.300 0.079 0.000 1.182 452 R HN 0.757 nan 8.270 nan 0.000 0.479 453 S N 1.068 116.825 115.700 0.095 0.000 2.548 453 S HA 0.364 4.834 4.470 0.000 0.000 0.277 453 S C -0.111 174.544 174.600 0.092 0.000 1.315 453 S CA -0.226 58.029 58.200 0.091 0.000 1.050 453 S CB 1.554 64.791 63.200 0.062 0.000 0.918 453 S HN 0.672 nan 8.310 nan 0.000 0.497 454 T N 1.003 115.632 114.554 0.125 0.000 2.700 454 T HA 0.463 4.813 4.350 0.000 0.000 0.307 454 T C -1.790 173.016 174.700 0.176 0.000 1.580 454 T CA -0.858 61.306 62.100 0.107 0.000 0.992 454 T CB 1.001 69.908 68.868 0.064 0.000 1.577 454 T HN 0.579 nan 8.240 nan 0.000 0.496 455 R N 2.512 123.078 120.500 0.110 0.000 2.651 455 R HA 0.491 4.831 4.340 0.000 0.000 0.282 455 R C -1.014 175.267 176.300 -0.031 0.000 1.565 455 R CA -0.538 55.653 56.100 0.151 0.000 1.661 455 R CB 0.717 31.087 30.300 0.117 0.000 1.189 455 R HN 0.596 nan 8.270 nan 0.000 0.621 456 Q N 0.913 120.512 119.800 -0.335 0.000 2.320 456 Q HA 0.261 4.601 4.340 0.000 0.000 0.272 456 Q C -0.006 175.365 176.000 -1.048 0.000 1.023 456 Q CA -0.560 54.964 55.803 -0.465 0.000 0.855 456 Q CB 1.555 30.136 28.738 -0.263 0.000 1.367 456 Q HN 0.400 nan 8.270 nan 0.000 0.406 457 I N -0.270 119.905 120.570 -0.658 0.000 3.620 457 I HA 0.241 4.411 4.170 0.000 0.000 0.305 457 I C 0.232 176.151 176.117 -0.331 0.000 1.243 457 I CA 0.608 61.580 61.300 -0.545 0.000 1.196 457 I CB -0.085 37.834 38.000 -0.135 0.000 1.004 457 I HN 0.382 nan 8.210 nan 0.000 0.487 458 S N 0.690 116.185 115.700 -0.342 0.000 2.846 458 S HA 0.330 4.800 4.470 0.000 0.000 0.249 458 S C 0.528 175.047 174.600 -0.135 0.000 1.028 458 S CA -0.394 57.712 58.200 -0.158 0.000 1.043 458 S CB -0.207 62.938 63.200 -0.092 0.000 0.990 458 S HN 0.564 nan 8.310 nan 0.000 0.564 459 N N 0.599 119.169 118.700 -0.217 0.000 2.381 459 N HA 0.155 4.895 4.740 0.000 0.000 0.248 459 N C -1.410 174.097 175.510 -0.005 0.000 1.430 459 N CA -0.061 52.943 53.050 -0.077 0.000 0.993 459 N CB 0.271 38.728 38.487 -0.050 0.000 1.352 459 N HN 0.147 nan 8.380 nan 0.000 0.520 460 F N 2.072 122.002 119.950 -0.033 0.000 2.471 460 F HA 0.299 4.826 4.527 0.000 0.000 0.353 460 F C -1.501 174.183 175.800 -0.194 0.000 1.113 460 F CA -2.019 55.933 58.000 -0.080 0.000 1.262 460 F CB -0.051 38.898 39.000 -0.085 0.000 1.146 460 F HN -0.124 nan 8.300 nan 0.000 0.578 461 P HA 0.033 nan 4.420 nan 0.000 0.264 461 P C -0.686 176.221 177.300 -0.656 0.000 1.236 461 P CA 0.027 62.826 63.100 -0.501 0.000 0.811 461 P CB 0.091 31.662 31.700 -0.215 0.000 0.840 462 V N 5.000 124.261 119.914 -1.089 0.000 2.529 462 V HA -0.041 4.079 4.120 0.000 0.000 0.292 462 V C 1.890 177.768 176.094 -0.359 0.000 1.028 462 V CA 0.350 62.325 62.300 -0.542 0.000 1.074 462 V CB 0.870 32.450 31.823 -0.404 0.000 0.958 462 V HN 0.452 nan 8.190 nan 0.000 0.481 463 V N 2.136 121.968 119.914 -0.136 0.000 2.825 463 V HA 0.580 4.700 4.120 0.000 0.000 0.246 463 V C 0.845 176.917 176.094 -0.036 0.000 1.068 463 V CA 1.075 63.325 62.300 -0.084 0.000 1.088 463 V CB -0.026 31.743 31.823 -0.090 0.000 0.733 463 V HN 0.988 nan 8.190 nan 0.000 0.468 464 G N -0.402 108.400 108.800 0.004 0.000 2.717 464 G HA2 0.666 4.626 3.960 0.000 0.000 0.300 464 G HA3 0.666 4.626 3.960 0.000 0.000 0.300 464 G C -0.980 174.056 174.900 0.227 0.000 1.424 464 G CA -0.091 45.029 45.100 0.034 0.000 1.033 464 G HN 0.770 nan 8.290 nan 0.000 0.577 465 A N 1.522 124.538 122.820 0.327 0.000 2.310 465 A HA 0.864 5.184 4.320 0.000 0.000 0.299 465 A C 0.068 177.835 177.584 0.305 0.000 1.147 465 A CA -0.476 51.755 52.037 0.323 0.000 0.818 465 A CB 1.381 20.495 19.000 0.190 0.000 1.096 465 A HN 0.737 nan 8.150 nan 0.000 0.495 466 E N 1.606 121.993 120.200 0.312 0.000 2.369 466 E HA 0.507 4.857 4.350 0.000 0.000 0.270 466 E C -1.732 174.964 176.600 0.160 0.000 0.909 466 E CA -0.812 55.731 56.400 0.239 0.000 0.775 466 E CB 1.629 31.517 29.700 0.313 0.000 1.270 466 E HN 0.550 nan 8.360 nan 0.000 0.445 467 L N 3.719 125.015 121.223 0.121 0.000 2.305 467 L HA 0.246 4.586 4.340 0.000 0.000 0.281 467 L C -0.539 176.411 176.870 0.133 0.000 1.085 467 L CA -0.323 54.577 54.840 0.100 0.000 0.813 467 L CB 0.841 42.950 42.059 0.085 0.000 1.157 467 L HN 0.571 nan 8.230 nan 0.000 0.436 468 L N 8.272 129.566 121.223 0.118 0.000 2.640 468 L HA 0.126 4.466 4.340 0.000 0.000 0.280 468 L C -1.735 175.221 176.870 0.143 0.000 1.229 468 L CA -0.331 54.588 54.840 0.132 0.000 0.919 468 L CB 0.007 42.131 42.059 0.108 0.000 1.168 468 L HN 0.568 nan 8.230 nan 0.000 0.496 469 P HA 0.003 nan 4.420 nan 0.000 0.271 469 P C -1.158 176.184 177.300 0.069 0.000 1.601 469 P CA 0.357 63.514 63.100 0.096 0.000 0.856 469 P CB -0.220 31.550 31.700 0.116 0.000 1.820 470 V N 0.256 120.253 119.914 0.138 0.000 2.448 470 V HA 0.311 4.431 4.120 0.000 0.000 0.295 470 V C 0.330 176.593 176.094 0.282 0.000 1.025 470 V CA -0.624 61.756 62.300 0.133 0.000 0.859 470 V CB 1.418 33.298 31.823 0.094 0.000 0.988 470 V HN 0.305 nan 8.190 nan 0.000 0.431 471 H N 1.576 120.649 119.070 0.006 0.000 2.858 471 H HA 0.658 5.214 4.556 0.000 0.000 0.318 471 H C -0.263 175.040 175.328 -0.042 0.000 1.419 471 H CA -0.823 55.218 56.048 -0.012 0.000 1.373 471 H CB 2.262 32.019 29.762 -0.007 0.000 1.915 471 H HN 0.652 nan 8.280 nan 0.000 0.704 472 S N 1.396 117.118 115.700 0.036 0.000 2.530 472 S HA 0.256 4.726 4.470 0.000 0.000 0.322 472 S C -0.502 174.039 174.600 -0.098 0.000 1.085 472 S CA -1.010 57.150 58.200 -0.066 0.000 1.096 472 S CB 1.677 64.820 63.200 -0.094 0.000 0.988 472 S HN 0.347 nan 8.310 nan 0.000 0.466 473 K N 2.554 122.831 120.400 -0.205 0.000 2.299 473 K HA 0.274 4.594 4.320 0.000 0.000 0.268 473 K C -0.166 176.096 176.600 -0.563 0.000 1.075 473 K CA -0.154 55.968 56.287 -0.274 0.000 0.936 473 K CB 1.183 33.559 32.500 -0.206 0.000 1.228 473 K HN 0.758 nan 8.250 nan 0.000 0.454 474 S N 4.634 120.188 115.700 -0.243 0.000 2.516 474 S HA 0.262 4.732 4.470 0.000 0.000 0.282 474 S C 0.001 174.642 174.600 0.069 0.000 1.286 474 S CA -0.144 57.962 58.200 -0.157 0.000 1.066 474 S CB -0.092 63.092 63.200 -0.027 0.000 0.884 474 S HN 0.300 nan 8.310 nan 0.000 0.491 475 F N 3.170 123.145 119.950 0.041 0.000 2.747 475 F HA 0.610 5.137 4.527 0.000 0.000 0.376 475 F C -0.353 175.542 175.800 0.159 0.000 1.256 475 F CA -1.540 56.501 58.000 0.067 0.000 1.121 475 F CB 0.185 39.205 39.000 0.033 0.000 1.654 475 F HN 0.599 nan 8.300 nan 0.000 0.491 476 Y N 1.632 122.060 120.300 0.213 0.000 2.252 476 Y HA 0.212 4.762 4.550 0.000 0.000 0.321 476 Y C -1.230 174.702 175.900 0.054 0.000 1.208 476 Y CA -1.337 56.818 58.100 0.090 0.000 1.258 476 Y CB 0.399 38.891 38.460 0.054 0.000 1.235 476 Y HN 0.485 nan 8.280 nan 0.000 0.408 477 N N 3.377 121.951 118.700 -0.211 0.000 2.706 477 N HA 0.158 4.898 4.740 0.000 0.000 0.240 477 N C -0.229 175.102 175.510 -0.299 0.000 1.039 477 N CA -0.431 52.516 53.050 -0.172 0.000 0.888 477 N CB 1.385 39.838 38.487 -0.057 0.000 1.128 477 N HN 0.762 nan 8.380 nan 0.000 0.512 478 D N 1.142 121.345 120.400 -0.329 0.000 2.350 478 D HA -0.096 4.544 4.640 0.000 0.000 0.216 478 D C 1.190 177.428 176.300 -0.103 0.000 0.968 478 D CA 0.967 54.812 54.000 -0.258 0.000 0.894 478 D CB 0.476 41.202 40.800 -0.123 0.000 0.909 478 D HN 0.394 nan 8.370 nan 0.000 0.520 479 Q N 0.274 120.044 119.800 -0.049 0.000 2.297 479 Q HA 0.071 4.411 4.340 0.000 0.000 0.204 479 Q C 0.992 177.029 176.000 0.061 0.000 0.962 479 Q CA 0.511 56.341 55.803 0.044 0.000 0.879 479 Q CB -0.476 28.294 28.738 0.054 0.000 0.947 479 Q HN 0.325 nan 8.270 nan 0.000 0.462 480 A N 1.073 123.885 122.820 -0.013 0.000 2.644 480 A HA 0.085 4.405 4.320 0.000 0.000 0.230 480 A C 1.695 179.300 177.584 0.035 0.000 1.080 480 A CA 1.256 53.284 52.037 -0.014 0.000 0.773 480 A CB -0.017 18.942 19.000 -0.068 0.000 1.007 480 A HN 0.758 nan 8.150 nan 0.000 0.512 481 V N -2.840 117.089 119.914 0.025 0.000 0.439 481 V HA -0.412 3.708 4.120 0.000 0.000 0.091 481 V C 1.316 177.471 176.094 0.102 0.000 2.586 481 V CA 3.121 65.452 62.300 0.051 0.000 3.733 481 V CB -2.383 29.471 31.823 0.051 0.000 1.009 481 V HN 1.823 nan 8.190 nan 0.000 1.056 482 Y N 0.973 121.271 120.300 -0.003 0.000 2.517 482 Y HA 0.443 4.993 4.550 0.000 0.000 0.281 482 Y C 2.671 178.585 175.900 0.024 0.000 1.125 482 Y CA 1.649 59.758 58.100 0.014 0.000 1.283 482 Y CB 0.466 38.929 38.460 0.005 0.000 1.042 482 Y HN 0.489 nan 8.280 nan 0.000 0.547 483 S N -0.756 114.979 115.700 0.058 0.000 2.458 483 S HA -0.092 4.378 4.470 0.000 0.000 0.223 483 S C 1.942 176.528 174.600 -0.023 0.000 1.019 483 S CA 0.597 58.803 58.200 0.009 0.000 0.937 483 S CB -0.144 63.077 63.200 0.034 0.000 0.788 483 S HN 0.649 nan 8.310 nan 0.000 0.511 484 Q N 0.301 120.090 119.800 -0.019 0.000 2.084 484 Q HA -0.107 4.233 4.340 0.000 0.000 0.202 484 Q C 1.955 177.931 176.000 -0.040 0.000 0.978 484 Q CA 1.350 57.138 55.803 -0.026 0.000 0.844 484 Q CB -0.224 28.507 28.738 -0.012 0.000 0.898 484 Q HN 0.485 nan 8.270 nan 0.000 0.426 485 L N 0.421 121.617 121.223 -0.045 0.000 2.456 485 L HA -0.017 4.323 4.340 0.000 0.000 0.224 485 L C 1.532 178.452 176.870 0.085 0.000 1.148 485 L CA 1.230 56.062 54.840 -0.013 0.000 0.825 485 L CB 0.076 42.093 42.059 -0.071 0.000 0.937 485 L HN 0.290 nan 8.230 nan 0.000 0.450 486 I N -2.194 118.388 120.570 0.021 0.000 3.616 486 I HA 0.022 4.192 4.170 0.000 0.000 0.296 486 I C 2.281 178.465 176.117 0.111 0.000 1.226 486 I CA 0.027 61.408 61.300 0.134 0.000 1.394 486 I CB -0.110 37.882 38.000 -0.013 0.000 1.171 486 I HN 0.077 nan 8.210 nan 0.000 0.442 487 R N 1.449 121.946 120.500 -0.004 0.000 2.189 487 R HA -0.126 4.214 4.340 0.000 0.000 0.223 487 R C 1.896 178.098 176.300 -0.164 0.000 1.092 487 R CA 1.187 57.259 56.100 -0.046 0.000 0.989 487 R CB 0.047 30.323 30.300 -0.039 0.000 0.876 487 R HN 0.427 nan 8.270 nan 0.000 0.457 488 Q N -1.104 118.509 119.800 -0.312 0.000 2.436 488 Q HA -0.106 4.234 4.340 0.000 0.000 0.209 488 Q C 0.745 176.285 176.000 -0.767 0.000 0.965 488 Q CA 0.948 56.321 55.803 -0.717 0.000 0.910 488 Q CB 0.243 28.527 28.738 -0.756 0.000 0.980 488 Q HN 0.400 nan 8.270 nan 0.000 0.491 489 F N -1.275 118.610 119.950 -0.108 0.000 2.680 489 F HA 0.007 4.534 4.527 0.000 0.000 0.290 489 F C 2.553 178.325 175.800 -0.047 0.000 1.114 489 F CA 0.718 58.690 58.000 -0.046 0.000 1.333 489 F CB 0.030 39.016 39.000 -0.025 0.000 1.091 489 F HN 0.051 nan 8.300 nan 0.000 0.606 490 T N -1.432 113.176 114.554 0.090 0.000 2.737 490 T HA -0.082 4.268 4.350 0.000 0.000 0.265 490 T C 1.239 175.940 174.700 0.002 0.000 1.038 490 T CA 0.814 62.941 62.100 0.045 0.000 1.144 490 T CB -0.886 67.997 68.868 0.026 0.000 0.866 490 T HN 0.154 nan 8.240 nan 0.000 0.434 491 S N 0.885 116.552 115.700 -0.055 0.000 2.601 491 S HA 0.469 4.939 4.470 0.000 0.000 0.271 491 S C 0.948 175.502 174.600 -0.077 0.000 1.305 491 S CA -0.947 57.206 58.200 -0.077 0.000 1.022 491 S CB 0.888 64.014 63.200 -0.124 0.000 0.940 491 S HN 0.345 nan 8.310 nan 0.000 0.525 492 L N 0.916 122.111 121.223 -0.047 0.000 2.446 492 L HA 0.174 4.514 4.340 0.000 0.000 0.219 492 L C 0.355 177.226 176.870 0.001 0.000 1.116 492 L CA 0.426 55.260 54.840 -0.011 0.000 0.844 492 L CB -0.284 41.775 42.059 -0.001 0.000 0.970 492 L HN 0.711 nan 8.230 nan 0.000 0.457 493 T N -1.898 112.632 114.554 -0.039 0.000 2.928 493 T HA 0.297 4.647 4.350 0.000 0.000 0.296 493 T C -0.827 173.845 174.700 -0.048 0.000 1.000 493 T CA -0.585 61.516 62.100 0.002 0.000 0.989 493 T CB 1.295 70.137 68.868 -0.042 0.000 1.005 493 T HN -0.062 nan 8.240 nan 0.000 0.442 494 H N 2.228 121.208 119.070 -0.150 0.000 3.224 494 H HA 0.245 4.801 4.556 0.000 0.000 0.265 494 H C 1.287 176.493 175.328 -0.203 0.000 1.461 494 H CA -0.493 55.457 56.048 -0.164 0.000 1.509 494 H CB -0.384 29.290 29.762 -0.147 0.000 1.686 494 H HN 0.307 nan 8.280 nan 0.000 0.514 495 V N 1.979 121.755 119.914 -0.229 0.000 2.273 495 V HA -0.186 3.934 4.120 0.000 0.000 0.242 495 V C 1.758 177.677 176.094 -0.291 0.000 1.035 495 V CA 1.497 63.589 62.300 -0.347 0.000 1.013 495 V CB -0.566 30.890 31.823 -0.611 0.000 0.652 495 V HN 0.612 nan 8.190 nan 0.000 0.452 496 F N 0.653 120.561 119.950 -0.071 0.000 2.113 496 F HA -0.083 4.444 4.527 0.000 0.000 0.297 496 F C 1.656 177.404 175.800 -0.087 0.000 1.103 496 F CA 1.498 59.455 58.000 -0.071 0.000 1.248 496 F CB -0.301 38.662 39.000 -0.060 0.000 0.999 496 F HN 0.208 nan 8.300 nan 0.000 0.475 497 N N 0.667 119.434 118.700 0.111 0.000 3.245 497 N HA 0.087 4.827 4.740 0.000 0.000 0.296 497 N C 0.782 176.261 175.510 -0.051 0.000 1.254 497 N CA -0.046 53.037 53.050 0.055 0.000 1.190 497 N CB -0.051 38.501 38.487 0.108 0.000 1.460 497 N HN 0.054 nan 8.380 nan 0.000 0.538 498 R N 0.302 120.633 120.500 -0.282 0.000 2.236 498 R HA 0.092 4.432 4.340 0.000 0.000 0.208 498 R C -0.259 175.725 176.300 -0.526 0.000 1.036 498 R CA 0.770 56.566 56.100 -0.506 0.000 1.001 498 R CB 0.183 30.002 30.300 -0.802 0.000 0.896 498 R HN 0.379 nan 8.270 nan 0.000 0.464 499 F N 0.958 120.936 119.950 0.047 0.000 2.449 499 F HA 0.308 4.835 4.527 0.000 0.000 0.344 499 F C -1.682 174.147 175.800 0.049 0.000 1.180 499 F CA -2.097 55.928 58.000 0.040 0.000 1.209 499 F CB 1.636 40.659 39.000 0.039 0.000 1.440 499 F HN -0.162 nan 8.300 nan 0.000 0.526 500 P HA 0.035 nan 4.420 nan 0.000 0.245 500 P C 0.515 177.890 177.300 0.124 0.000 1.212 500 P CA 0.747 63.916 63.100 0.115 0.000 0.774 500 P CB 0.551 32.283 31.700 0.053 0.000 0.999 501 E N -0.162 120.130 120.200 0.154 0.000 2.110 501 E HA 0.036 4.386 4.350 0.000 0.000 0.193 501 E C 0.987 177.689 176.600 0.169 0.000 0.950 501 E CA 0.223 56.708 56.400 0.142 0.000 0.840 501 E CB -0.653 29.124 29.700 0.129 0.000 0.809 501 E HN 0.076 nan 8.360 nan 0.000 0.465 502 N N 1.732 120.541 118.700 0.182 0.000 2.454 502 N HA -0.079 4.661 4.740 0.000 0.000 0.260 502 N C 0.064 175.658 175.510 0.141 0.000 1.218 502 N CA 0.329 53.482 53.050 0.172 0.000 0.904 502 N CB 0.661 39.201 38.487 0.088 0.000 1.065 502 N HN 0.066 nan 8.380 nan 0.000 0.462 503 Q N 3.173 123.052 119.800 0.132 0.000 2.373 503 Q HA 0.078 4.418 4.340 0.000 0.000 0.206 503 Q C 0.382 176.450 176.000 0.112 0.000 0.942 503 Q CA 0.394 56.311 55.803 0.189 0.000 0.953 503 Q CB 0.333 29.257 28.738 0.310 0.000 1.022 503 Q HN 0.651 nan 8.270 nan 0.000 0.502 504 I N -1.955 118.555 120.570 -0.100 0.000 4.578 504 I HA -0.058 4.112 4.170 0.000 0.000 0.312 504 I C 1.192 177.203 176.117 -0.176 0.000 1.224 504 I CA 0.349 61.469 61.300 -0.300 0.000 1.318 504 I CB 0.454 37.979 38.000 -0.791 0.000 1.388 504 I HN -0.034 nan 8.210 nan 0.000 0.461 505 L N 1.092 122.271 121.223 -0.074 0.000 2.653 505 L HA 0.423 4.763 4.340 0.000 0.000 0.232 505 L C 1.195 178.209 176.870 0.240 0.000 1.169 505 L CA -0.286 54.595 54.840 0.068 0.000 0.951 505 L CB -0.517 41.527 42.059 -0.026 0.000 1.181 505 L HN 0.180 nan 8.230 nan 0.000 0.460 506 A N 0.471 123.388 122.820 0.161 0.000 2.372 506 A HA 0.331 4.651 4.320 0.000 0.000 0.271 506 A C 0.468 178.129 177.584 0.129 0.000 1.470 506 A CA -0.291 51.846 52.037 0.167 0.000 0.827 506 A CB 0.211 19.292 19.000 0.135 0.000 1.405 506 A HN 0.307 nan 8.150 nan 0.000 0.536 507 R N -0.028 120.530 120.500 0.096 0.000 2.254 507 R HA 0.375 4.715 4.340 0.000 0.000 0.318 507 R C -2.673 173.645 176.300 0.030 0.000 1.031 507 R CA -1.657 54.480 56.100 0.061 0.000 0.905 507 R CB 0.369 30.703 30.300 0.056 0.000 1.050 507 R HN 0.339 nan 8.270 nan 0.000 0.456 508 P HA 0.057 nan 4.420 nan 0.000 0.262 508 P C -2.456 174.821 177.300 -0.039 0.000 1.199 508 P CA -0.789 62.302 63.100 -0.015 0.000 0.763 508 P CB 0.309 31.989 31.700 -0.034 0.000 0.790 509 P HA -0.007 nan 4.420 nan 0.000 0.260 509 P C -0.278 176.989 177.300 -0.055 0.000 1.185 509 P CA 0.401 63.479 63.100 -0.037 0.000 0.763 509 P CB 0.251 31.930 31.700 -0.036 0.000 0.776 510 A N 7.011 129.799 122.820 -0.053 0.000 2.505 510 A HA 0.223 4.543 4.320 0.000 0.000 0.271 510 A C -1.678 175.863 177.584 -0.072 0.000 1.112 510 A CA -0.817 51.180 52.037 -0.066 0.000 0.781 510 A CB -0.946 18.022 19.000 -0.054 0.000 1.059 510 A HN 0.389 nan 8.150 nan 0.000 0.508 511 P HA 0.181 nan 4.420 nan 0.000 0.274 511 P C 0.269 177.508 177.300 -0.102 0.000 1.231 511 P CA -0.047 62.995 63.100 -0.097 0.000 0.790 511 P CB 0.621 32.262 31.700 -0.097 0.000 0.951 512 T N -1.436 113.045 114.554 -0.123 0.000 2.899 512 T HA 0.361 4.711 4.350 0.000 0.000 0.295 512 T C 0.511 175.154 174.700 -0.095 0.000 1.033 512 T CA -0.483 61.529 62.100 -0.147 0.000 1.084 512 T CB -0.400 68.355 68.868 -0.189 0.000 0.979 512 T HN 0.303 nan 8.240 nan 0.000 0.532 513 I N 0.146 120.666 120.570 -0.083 0.000 7.863 513 I HA -0.164 4.006 4.170 0.000 0.000 0.126 513 I C 0.483 176.596 176.117 -0.006 0.000 1.842 513 I CA 0.586 61.897 61.300 0.019 0.000 2.048 513 I CB -2.003 36.032 38.000 0.058 0.000 3.719 513 I HN 0.904 nan 8.210 nan 0.000 0.172 514 T N 5.497 120.069 114.554 0.030 0.000 2.780 514 T HA 0.464 4.814 4.350 0.000 0.000 0.294 514 T C 0.522 175.123 174.700 -0.166 0.000 0.949 514 T CA -0.319 61.772 62.100 -0.015 0.000 1.074 514 T CB 0.742 69.652 68.868 0.070 0.000 0.910 514 T HN 0.513 nan 8.240 nan 0.000 0.501 515 T N 3.705 118.136 114.554 -0.205 0.000 2.767 515 T HA 0.557 4.907 4.350 0.000 0.000 0.288 515 T C -0.242 174.286 174.700 -0.287 0.000 0.963 515 T CA -0.506 61.401 62.100 -0.322 0.000 1.019 515 T CB 0.817 69.564 68.868 -0.202 0.000 0.923 515 T HN 0.325 nan 8.240 nan 0.000 0.468 516 V N 3.038 122.706 119.914 -0.411 0.000 2.709 516 V HA 0.484 4.604 4.120 0.000 0.000 0.308 516 V C 0.303 176.289 176.094 -0.181 0.000 1.062 516 V CA -1.222 60.947 62.300 -0.218 0.000 0.901 516 V CB 2.275 34.025 31.823 -0.122 0.000 1.003 516 V HN 1.064 nan 8.190 nan 0.000 0.425 517 S N 2.511 118.160 115.700 -0.086 0.000 2.568 517 S HA 0.435 4.905 4.470 0.000 0.000 0.282 517 S C -0.308 174.245 174.600 -0.077 0.000 1.338 517 S CA -0.296 57.877 58.200 -0.046 0.000 1.045 517 S CB 1.010 64.230 63.200 0.034 0.000 0.873 517 S HN 0.896 nan 8.310 nan 0.000 0.516 518 E N 1.376 121.562 120.200 -0.024 0.000 2.317 518 E HA 0.158 4.508 4.350 0.000 0.000 0.270 518 E C -1.340 175.257 176.600 -0.006 0.000 0.899 518 E CA -0.624 55.762 56.400 -0.023 0.000 0.814 518 E CB 0.643 30.345 29.700 0.004 0.000 1.296 518 E HN 0.710 nan 8.360 nan 0.000 0.404 519 N N 3.403 122.103 118.700 0.000 0.000 2.406 519 N HA 0.038 4.778 4.740 0.000 0.000 0.274 519 N C -0.650 174.887 175.510 0.046 0.000 1.249 519 N CA 0.150 53.222 53.050 0.036 0.000 0.951 519 N CB 1.435 39.952 38.487 0.050 0.000 1.241 519 N HN 0.205 nan 8.380 nan 0.000 0.485 520 V N 5.226 125.106 119.914 -0.056 0.000 2.347 520 V HA 0.296 4.416 4.120 0.000 0.000 0.280 520 V C -2.057 173.986 176.094 -0.085 0.000 1.021 520 V CA -2.172 60.053 62.300 -0.126 0.000 0.847 520 V CB 1.475 33.124 31.823 -0.291 0.000 0.990 520 V HN 0.459 nan 8.190 nan 0.000 0.444 521 P HA 0.165 nan 4.420 nan 0.000 0.264 521 P C -0.097 177.167 177.300 -0.060 0.000 1.236 521 P CA 0.234 63.265 63.100 -0.115 0.000 0.811 521 P CB 0.692 32.155 31.700 -0.394 0.000 0.840 522 A N 4.662 127.485 122.820 0.004 0.000 2.327 522 A HA 0.490 4.810 4.320 0.000 0.000 0.255 522 A C 0.246 177.830 177.584 -0.000 0.000 1.099 522 A CA -0.364 51.673 52.037 -0.000 0.000 0.801 522 A CB 0.205 19.227 19.000 0.035 0.000 1.062 522 A HN 0.609 nan 8.150 nan 0.000 0.496 523 L N 1.133 122.344 121.223 -0.021 0.000 2.448 523 L HA 0.193 4.533 4.340 0.000 0.000 0.257 523 L C 0.357 177.181 176.870 -0.075 0.000 1.504 523 L CA -0.291 54.525 54.840 -0.040 0.000 0.852 523 L CB 0.950 42.991 42.059 -0.031 0.000 1.051 523 L HN 0.862 nan 8.230 nan 0.000 0.518 524 T N -0.670 113.805 114.554 -0.132 0.000 2.667 524 T HA 0.095 4.445 4.350 0.000 0.000 0.305 524 T C -0.413 174.134 174.700 -0.254 0.000 1.022 524 T CA 0.410 62.374 62.100 -0.226 0.000 0.995 524 T CB 0.882 69.513 68.868 -0.394 0.000 1.026 524 T HN 0.493 nan 8.240 nan 0.000 0.527 525 D N 0.599 120.829 120.400 -0.283 0.000 2.375 525 D HA 0.237 4.877 4.640 0.000 0.000 0.259 525 D C -0.822 175.367 176.300 -0.184 0.000 1.235 525 D CA -0.479 53.411 54.000 -0.183 0.000 0.924 525 D CB 0.108 40.854 40.800 -0.090 0.000 1.143 525 D HN 0.447 nan 8.370 nan 0.000 0.529 526 H N 1.244 120.270 119.070 -0.073 0.000 2.629 526 H HA 0.446 5.002 4.556 0.000 0.000 0.357 526 H C 1.030 176.338 175.328 -0.033 0.000 1.121 526 H CA -0.122 55.888 56.048 -0.064 0.000 1.406 526 H CB 1.343 31.037 29.762 -0.113 0.000 1.456 526 H HN 0.446 nan 8.280 nan 0.000 0.579 527 G N 0.702 109.581 108.800 0.130 0.000 2.616 527 G HA2 0.173 4.133 3.960 0.000 0.000 0.268 527 G HA3 0.173 4.133 3.960 0.000 0.000 0.268 527 G C -0.184 174.753 174.900 0.062 0.000 1.213 527 G CA -0.558 44.588 45.100 0.076 0.000 0.926 527 G HN 0.656 nan 8.290 nan 0.000 0.523 528 T N -1.205 113.379 114.554 0.050 0.000 2.908 528 T HA 0.353 4.703 4.350 0.000 0.000 0.301 528 T C -0.025 174.706 174.700 0.050 0.000 1.019 528 T CA 0.064 62.192 62.100 0.047 0.000 1.152 528 T CB 0.243 69.138 68.868 0.045 0.000 0.966 528 T HN 0.312 nan 8.240 nan 0.000 0.540 529 L N 4.345 125.596 121.223 0.046 0.000 2.438 529 L HA 0.440 4.780 4.340 0.000 0.000 0.270 529 L C -2.491 174.418 176.870 0.066 0.000 0.972 529 L CA -2.631 52.236 54.840 0.045 0.000 0.831 529 L CB 2.412 44.478 42.059 0.012 0.000 1.273 529 L HN 0.425 nan 8.230 nan 0.000 0.405 530 P HA 0.146 nan 4.420 nan 0.000 0.268 530 P C -0.830 176.530 177.300 0.101 0.000 1.208 530 P CA 0.163 63.344 63.100 0.134 0.000 0.777 530 P CB 0.601 32.383 31.700 0.136 0.000 0.875 531 L N 1.334 122.638 121.223 0.135 0.000 2.271 531 L HA 0.530 4.870 4.340 0.000 0.000 0.265 531 L C 1.160 178.079 176.870 0.081 0.000 1.013 531 L CA -1.199 53.688 54.840 0.079 0.000 0.820 531 L CB 1.209 43.303 42.059 0.059 0.000 1.352 531 L HN 0.282 nan 8.230 nan 0.000 0.443 532 R N 0.178 120.696 120.500 0.029 0.000 2.652 532 R HA 0.138 4.478 4.340 0.000 0.000 0.272 532 R C 0.506 176.834 176.300 0.047 0.000 1.162 532 R CA -0.537 55.579 56.100 0.027 0.000 1.199 532 R CB 0.335 30.630 30.300 -0.008 0.000 1.166 532 R HN 0.532 nan 8.270 nan 0.000 0.597 533 N N -0.328 118.398 118.700 0.043 0.000 2.463 533 N HA -0.037 4.703 4.740 0.000 0.000 0.181 533 N C -0.520 175.004 175.510 0.022 0.000 1.078 533 N CA 0.562 53.647 53.050 0.059 0.000 0.902 533 N CB 0.357 38.875 38.487 0.052 0.000 0.970 533 N HN 0.433 nan 8.380 nan 0.000 0.451 534 S N -0.202 115.492 115.700 -0.010 0.000 2.382 534 S HA 0.360 4.830 4.470 0.000 0.000 0.228 534 S C -0.377 174.192 174.600 -0.052 0.000 0.996 534 S CA -0.816 57.363 58.200 -0.035 0.000 1.094 534 S CB -0.081 63.106 63.200 -0.021 0.000 1.209 534 S HN 0.036 nan 8.310 nan 0.000 0.420 535 I N 2.947 123.468 120.570 -0.082 0.000 2.683 535 I HA 0.247 4.417 4.170 0.000 0.000 0.286 535 I C 1.476 177.553 176.117 -0.067 0.000 1.175 535 I CA 0.338 61.587 61.300 -0.085 0.000 1.429 535 I CB 0.246 38.175 38.000 -0.118 0.000 1.371 535 I HN 0.848 nan 8.210 nan 0.000 0.569 536 G N 3.853 112.617 108.800 -0.059 0.000 2.634 536 G HA2 0.301 4.261 3.960 0.000 0.000 0.255 536 G HA3 0.301 4.261 3.960 0.000 0.000 0.255 536 G C 0.974 175.849 174.900 -0.043 0.000 1.205 536 G CA -0.022 45.048 45.100 -0.049 0.000 0.884 536 G HN 0.858 nan 8.290 nan 0.000 0.549 537 G N -1.286 107.494 108.800 -0.034 0.000 2.396 537 G HA2 0.162 4.122 3.960 0.000 0.000 0.214 537 G HA3 0.162 4.122 3.960 0.000 0.000 0.214 537 G C 0.706 175.597 174.900 -0.015 0.000 1.166 537 G CA 1.221 46.308 45.100 -0.021 0.000 0.793 537 G HN 1.283 nan 8.290 nan 0.000 0.533 538 V N -0.755 119.146 119.914 -0.022 0.000 2.277 538 V HA 0.481 4.601 4.120 0.000 0.000 0.269 538 V C -0.403 175.664 176.094 -0.044 0.000 1.036 538 V CA -1.377 60.911 62.300 -0.020 0.000 0.821 538 V CB 0.843 32.659 31.823 -0.012 0.000 1.052 538 V HN 0.084 nan 8.190 nan 0.000 0.462 539 Q N 3.031 122.799 119.800 -0.053 0.000 2.500 539 Q HA 0.411 4.751 4.340 0.000 0.000 0.215 539 Q C -0.183 175.732 176.000 -0.141 0.000 1.062 539 Q CA -0.135 55.612 55.803 -0.094 0.000 0.996 539 Q CB 1.303 29.990 28.738 -0.086 0.000 1.239 539 Q HN 0.798 nan 8.270 nan 0.000 0.578 540 R N 0.693 121.072 120.500 -0.202 0.000 2.472 540 R HA 0.323 4.663 4.340 0.000 0.000 0.294 540 R C -1.450 174.645 176.300 -0.342 0.000 1.243 540 R CA -0.264 55.671 56.100 -0.274 0.000 1.023 540 R CB 0.667 30.804 30.300 -0.271 0.000 1.157 540 R HN 0.300 nan 8.270 nan 0.000 0.530 541 V N 4.197 123.820 119.914 -0.485 0.000 2.389 541 V HA 0.241 4.361 4.120 0.000 0.000 0.264 541 V C 0.283 176.110 176.094 -0.445 0.000 1.049 541 V CA 0.044 62.070 62.300 -0.456 0.000 0.932 541 V CB 1.201 32.669 31.823 -0.592 0.000 1.011 541 V HN 0.644 nan 8.190 nan 0.000 0.475 542 T N 6.279 120.672 114.554 -0.269 0.000 2.885 542 T HA 0.705 5.055 4.350 0.000 0.000 0.285 542 T C -0.197 174.331 174.700 -0.287 0.000 1.019 542 T CA -0.333 61.654 62.100 -0.188 0.000 1.010 542 T CB 1.705 70.558 68.868 -0.026 0.000 1.022 542 T HN 0.432 nan 8.240 nan 0.000 0.466 543 I N 2.659 123.061 120.570 -0.280 0.000 2.641 543 I HA 0.204 4.374 4.170 0.000 0.000 0.275 543 I C 0.263 176.281 176.117 -0.164 0.000 1.129 543 I CA -0.606 60.424 61.300 -0.449 0.000 1.094 543 I CB 1.139 38.793 38.000 -0.578 0.000 1.232 543 I HN 0.559 nan 8.210 nan 0.000 0.503 544 T N 2.383 116.913 114.554 -0.041 0.000 2.813 544 T HA 0.152 4.502 4.350 0.000 0.000 0.297 544 T C -0.107 174.675 174.700 0.137 0.000 1.036 544 T CA -0.031 62.124 62.100 0.093 0.000 1.044 544 T CB 1.713 70.680 68.868 0.166 0.000 0.993 544 T HN 0.459 nan 8.240 nan 0.000 0.535 545 D N -1.207 119.301 120.400 0.180 0.000 2.595 545 D HA 0.639 5.279 4.640 0.000 0.000 0.268 545 D C 1.244 177.667 176.300 0.205 0.000 1.181 545 D CA -0.241 53.861 54.000 0.170 0.000 1.085 545 D CB 0.666 41.590 40.800 0.206 0.000 1.186 545 D HN 0.417 nan 8.370 nan 0.000 0.621 546 A N -0.248 122.647 122.820 0.125 0.000 1.897 546 A HA -0.050 4.270 4.320 0.000 0.000 0.215 546 A C 1.845 179.532 177.584 0.172 0.000 1.181 546 A CA 1.111 53.238 52.037 0.150 0.000 0.620 546 A CB -0.307 18.736 19.000 0.073 0.000 0.821 546 A HN 0.447 nan 8.150 nan 0.000 0.443 547 R N -0.928 119.640 120.500 0.114 0.000 2.335 547 R HA 0.091 4.431 4.340 0.000 0.000 0.223 547 R C -0.499 175.870 176.300 0.115 0.000 0.940 547 R CA -0.195 55.972 56.100 0.111 0.000 1.086 547 R CB 0.141 30.494 30.300 0.087 0.000 1.073 547 R HN 0.268 nan 8.270 nan 0.000 0.504 548 R N 0.912 121.497 120.500 0.141 0.000 2.983 548 R HA -0.162 4.178 4.340 0.000 0.000 0.272 548 R C -0.809 175.546 176.300 0.092 0.000 0.926 548 R CA 0.855 57.024 56.100 0.115 0.000 0.667 548 R CB -1.747 28.597 30.300 0.074 0.000 1.540 548 R HN 0.615 nan 8.270 nan 0.000 0.467 549 R N -2.688 117.884 120.500 0.120 0.000 2.741 549 R HA 0.362 4.702 4.340 0.000 0.000 0.276 549 R C -0.695 175.687 176.300 0.138 0.000 1.028 549 R CA -0.620 55.552 56.100 0.120 0.000 0.865 549 R CB 0.379 30.772 30.300 0.155 0.000 1.268 549 R HN 0.146 nan 8.270 nan 0.000 0.475 550 T N -1.571 113.033 114.554 0.083 0.000 2.930 550 T HA 0.177 4.527 4.350 0.000 0.000 0.306 550 T C 0.188 174.837 174.700 -0.085 0.000 1.045 550 T CA -0.526 61.577 62.100 0.005 0.000 1.134 550 T CB 0.785 69.626 68.868 -0.044 0.000 0.961 550 T HN 0.614 nan 8.240 nan 0.000 0.545 551 C N 6.204 125.419 119.300 -0.141 0.000 2.248 551 C HA 0.483 4.943 4.460 0.000 0.000 0.320 551 C C -1.808 172.948 174.990 -0.389 0.000 1.065 551 C CA -2.045 56.788 59.018 -0.308 0.000 1.558 551 C CB -0.828 26.918 27.740 0.010 0.000 1.787 551 C HN 0.756 nan 8.230 nan 0.000 0.426 552 P HA -0.034 nan 4.420 nan 0.000 0.278 552 P C -0.467 176.327 177.300 -0.843 0.000 1.366 552 P CA 1.156 63.839 63.100 -0.696 0.000 0.750 552 P CB -0.524 30.684 31.700 -0.820 0.000 1.271 553 Y N -2.294 117.906 120.300 -0.168 0.000 2.698 553 Y HA 0.203 4.753 4.550 0.000 0.000 0.261 553 Y C 0.355 176.250 175.900 -0.008 0.000 1.104 553 Y CA -0.639 57.416 58.100 -0.075 0.000 1.145 553 Y CB 0.776 39.195 38.460 -0.067 0.000 1.191 553 Y HN -0.318 nan 8.280 nan 0.000 0.564 554 V N 1.237 121.203 119.914 0.086 0.000 2.348 554 V HA 0.047 4.167 4.120 0.000 0.000 0.270 554 V C 0.283 176.504 176.094 0.213 0.000 1.037 554 V CA -0.269 62.114 62.300 0.139 0.000 0.872 554 V CB 0.623 32.516 31.823 0.116 0.000 1.002 554 V HN 0.369 nan 8.190 nan 0.000 0.464 555 Y N 4.070 124.390 120.300 0.033 0.000 2.262 555 Y HA 0.250 4.800 4.550 0.000 0.000 0.295 555 Y C 1.312 177.325 175.900 0.188 0.000 1.121 555 Y CA 0.967 59.097 58.100 0.049 0.000 1.144 555 Y CB 0.497 38.879 38.460 -0.130 0.000 1.043 555 Y HN 0.497 nan 8.280 nan 0.000 0.528 556 K N 0.100 120.661 120.400 0.269 0.000 2.378 556 K HA 0.686 5.006 4.320 0.000 0.000 0.252 556 K C -1.711 175.007 176.600 0.197 0.000 0.931 556 K CA -0.469 55.931 56.287 0.189 0.000 0.794 556 K CB 1.798 34.465 32.500 0.280 0.000 1.181 556 K HN -0.016 nan 8.250 nan 0.000 0.425 557 A N 4.512 127.413 122.820 0.135 0.000 2.969 557 A HA 0.440 4.760 4.320 0.000 0.000 0.303 557 A C -1.679 176.108 177.584 0.338 0.000 1.198 557 A CA -0.648 51.572 52.037 0.305 0.000 0.819 557 A CB -0.396 18.780 19.000 0.295 0.000 1.385 557 A HN 0.574 nan 8.150 nan 0.000 0.479 558 L N -0.886 120.503 121.223 0.277 0.000 2.319 558 L HA 1.111 5.451 4.340 0.000 0.000 0.267 558 L C 0.072 177.045 176.870 0.172 0.000 1.011 558 L CA -0.685 54.287 54.840 0.220 0.000 0.818 558 L CB 1.881 44.022 42.059 0.137 0.000 1.316 558 L HN 0.554 nan 8.230 nan 0.000 0.432 559 G N 1.255 110.140 108.800 0.141 0.000 2.682 559 G HA2 0.729 4.689 3.960 0.000 0.000 0.300 559 G HA3 0.729 4.689 3.960 0.000 0.000 0.300 559 G C -1.406 173.541 174.900 0.079 0.000 1.391 559 G CA -0.678 44.459 45.100 0.062 0.000 0.990 559 G HN 0.668 nan 8.290 nan 0.000 0.501 560 I N 1.330 121.927 120.570 0.046 0.000 2.378 560 I HA 0.436 4.606 4.170 0.000 0.000 0.291 560 I C -0.545 175.547 176.117 -0.040 0.000 0.992 560 I CA -1.053 60.270 61.300 0.038 0.000 1.154 560 I CB 2.156 40.208 38.000 0.087 0.000 1.315 560 I HN 0.050 nan 8.210 nan 0.000 0.448 561 V N 4.603 124.451 119.914 -0.109 0.000 2.487 561 V HA 0.335 4.455 4.120 0.000 0.000 0.298 561 V C -0.111 175.908 176.094 -0.125 0.000 1.028 561 V CA -0.447 61.794 62.300 -0.098 0.000 0.860 561 V CB 1.812 33.579 31.823 -0.093 0.000 0.991 561 V HN 0.751 nan 8.190 nan 0.000 0.427 562 S N 6.575 122.238 115.700 -0.061 0.000 2.328 562 S HA 0.366 4.836 4.470 0.000 0.000 0.204 562 S C -2.373 172.247 174.600 0.034 0.000 1.475 562 S CA -0.938 57.241 58.200 -0.034 0.000 1.148 562 S CB 0.778 63.969 63.200 -0.015 0.000 1.077 562 S HN 0.661 nan 8.310 nan 0.000 0.479 563 P HA 0.179 nan 4.420 nan 0.000 0.267 563 P C -0.444 177.088 177.300 0.387 0.000 1.200 563 P CA -0.200 63.030 63.100 0.217 0.000 0.772 563 P CB 0.603 32.377 31.700 0.124 0.000 0.855 564 R N 0.035 120.743 120.500 0.347 0.000 2.710 564 R HA 0.554 4.894 4.340 0.000 0.000 0.270 564 R C -1.351 174.866 176.300 -0.139 0.000 1.021 564 R CA -1.138 55.024 56.100 0.104 0.000 0.889 564 R CB 0.475 30.795 30.300 0.035 0.000 1.243 564 R HN 0.079 nan 8.270 nan 0.000 0.464 565 V N 3.372 123.058 119.914 -0.379 0.000 2.572 565 V HA 0.086 4.206 4.120 0.000 0.000 0.291 565 V C 1.061 176.972 176.094 -0.305 0.000 1.039 565 V CA -0.011 62.002 62.300 -0.479 0.000 1.055 565 V CB 0.779 32.314 31.823 -0.481 0.000 0.969 565 V HN 0.676 nan 8.190 nan 0.000 0.482 566 L N 3.115 124.109 121.223 -0.383 0.000 2.546 566 L HA 0.323 4.663 4.340 0.000 0.000 0.182 566 L C 0.649 177.391 176.870 -0.213 0.000 1.167 566 L CA 0.485 55.162 54.840 -0.272 0.000 0.845 566 L CB 0.177 42.069 42.059 -0.279 0.000 1.134 566 L HN 0.789 nan 8.230 nan 0.000 0.500 567 S N -0.932 114.603 115.700 -0.274 0.000 2.537 567 S HA 0.461 4.931 4.470 0.000 0.000 0.270 567 S C -0.540 174.074 174.600 0.023 0.000 1.142 567 S CA -0.862 57.307 58.200 -0.050 0.000 0.870 567 S CB 1.699 64.945 63.200 0.076 0.000 1.112 567 S HN 0.230 nan 8.310 nan 0.000 0.466 568 S N 1.959 117.668 115.700 0.015 0.000 2.624 568 S HA 0.617 5.087 4.470 0.000 0.000 0.263 568 S C 0.159 174.801 174.600 0.070 0.000 1.287 568 S CA -0.867 57.355 58.200 0.035 0.000 0.990 568 S CB 0.400 63.602 63.200 0.004 0.000 0.950 568 S HN 0.831 nan 8.310 nan 0.000 0.561 569 R N 0.000 120.535 120.500 0.058 0.000 2.786 569 R HA 0.000 4.340 4.340 0.000 0.000 0.208 569 R CA 0.000 56.127 56.100 0.045 0.000 0.921 569 R CB 0.000 30.326 30.300 0.044 0.000 0.687 569 R HN 0.000 nan 8.270 nan 0.000 0.535