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 1gz4_1_D DATA FIRST_RESID 23 DATA SEQUENCE EKGKPLXLNP RTNKGXAFTL QERQXLGLQG LLPPKIETQD IQALRFHRNL DATA SEQUENCE KKXTSPLEKY IYIXGIQERN EKLFYRILQD DIESLXPIVY TPTVGLACSQ DATA SEQUENCE YGHIFRRPKG LFISISDRGH VRSIVDNWPE NHVKAVVVTD GERILGLGDL DATA SEQUENCE GVYGXGIPVG KLCLYTACAG IRPDRCLPVC IDVGTDNIAL LKDPFYXGLY DATA SEQUENCE QKRDRTQQYD DLIDEFXKAI TDRYGRNTLI QFEDFGNHNA FRFLRKYREK DATA SEQUENCE YCTFNDDIQG TAAVALAGLL AAQKVISKPI SEHKILFLGA GEAALGIANL DATA SEQUENCE IVXSXVENGL SEQEAQKKIW XFDKYGLLVK GRKAKIDSYQ EPFTHSAPES DATA SEQUENCE IPDTFEDAVN ILKPSTIIGV AGAGRLFTPD VIRAXASINE RPVIFALSNP DATA SEQUENCE TAQAECTAEE AYTLTEGRCL FASGSPFGPV KLTDGRVFTP GQGNNVYIFP DATA SEQUENCE GVALAVILCN TRHISDSVFL EAAKALTSQL TDEELAQGRL YPPLANIQEV DATA SEQUENCE SINIAIKVTE YLYANKXAFR YPEPEDKAKY VKERTWRSEY DSLLPDVYEW DATA SEQUENCE P 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 23 E HA 0.000 nan 4.350 nan 0.000 0.291 23 E C 0.000 176.596 176.600 -0.007 0.000 1.382 23 E CA 0.000 56.399 56.400 -0.002 0.000 0.976 23 E CB 0.000 29.697 29.700 -0.005 0.000 0.812 24 K N 1.300 121.687 120.400 -0.021 0.000 2.409 24 K HA 0.937 5.246 4.320 -0.017 0.000 0.252 24 K C 0.328 176.895 176.600 -0.055 0.000 1.036 24 K CA -0.613 55.650 56.287 -0.040 0.000 0.871 24 K CB 1.678 34.154 32.500 -0.041 0.000 1.374 24 K HN 0.997 nan 8.250 nan 0.000 0.459 25 G N 1.020 109.769 108.800 -0.085 0.000 2.660 25 G HA2 -0.311 3.639 3.960 -0.017 0.000 0.215 25 G HA3 -0.311 3.639 3.960 -0.017 0.000 0.215 25 G C 0.390 175.233 174.900 -0.094 0.000 1.345 25 G CA 0.383 45.429 45.100 -0.090 0.000 0.877 25 G HN 0.840 nan 8.290 nan 0.000 0.549 26 K N 0.807 121.161 120.400 -0.077 0.000 2.127 26 K HA -0.126 4.183 4.320 -0.017 0.000 0.212 26 K C 0.160 176.734 176.600 -0.044 0.000 1.050 26 K CA 2.970 59.219 56.287 -0.063 0.000 0.929 26 K CB -1.195 31.279 32.500 -0.045 0.000 0.715 26 K HN 0.344 nan 8.250 nan 0.000 0.457 27 P HA -0.140 nan 4.420 nan 0.000 0.218 27 P C 0.126 177.423 177.300 -0.004 0.000 1.146 27 P CA 0.936 64.023 63.100 -0.020 0.000 0.813 27 P CB 0.041 31.729 31.700 -0.021 0.000 0.778 31 N N 3.071 121.781 118.700 0.018 0.000 2.439 31 N HA 0.227 4.956 4.740 -0.017 0.000 0.249 31 N C -1.694 173.833 175.510 0.028 0.000 1.003 31 N CA -1.857 51.198 53.050 0.009 0.000 0.942 31 N CB 1.756 40.249 38.487 0.010 0.000 1.115 31 N HN -0.057 nan 8.380 nan 0.000 0.505 32 P HA -0.151 nan 4.420 nan 0.000 0.220 32 P C 1.029 178.363 177.300 0.057 0.000 1.144 32 P CA 0.846 63.957 63.100 0.018 0.000 0.800 32 P CB 0.595 32.279 31.700 -0.028 0.000 0.772 33 R N 0.351 120.883 120.500 0.053 0.000 2.115 33 R HA -0.058 4.272 4.340 -0.017 0.000 0.230 33 R C 2.216 178.586 176.300 0.117 0.000 1.111 33 R CA 2.193 58.345 56.100 0.087 0.000 0.976 33 R CB -1.113 29.218 30.300 0.051 0.000 0.870 33 R HN 0.320 nan 8.270 nan 0.000 0.445 34 T N -3.653 110.961 114.554 0.101 0.000 2.990 34 T HA 0.139 4.478 4.350 -0.017 0.000 0.249 34 T C 0.574 175.339 174.700 0.108 0.000 1.039 34 T CA -0.343 61.828 62.100 0.118 0.000 1.036 34 T CB -0.260 68.692 68.868 0.140 0.000 0.994 34 T HN 0.008 nan 8.240 nan 0.000 0.489 35 N N 2.050 120.819 118.700 0.116 0.000 2.411 35 N HA 0.090 4.820 4.740 -0.017 0.000 0.261 35 N C 0.434 175.840 175.510 -0.174 0.000 1.248 35 N CA 0.311 53.426 53.050 0.109 0.000 0.885 35 N CB 0.606 39.163 38.487 0.117 0.000 1.062 35 N HN 0.349 nan 8.380 nan 0.000 0.471 36 K N 2.195 122.190 120.400 -0.675 0.000 2.374 36 K HA 0.236 4.546 4.320 -0.017 0.000 0.202 36 K C 0.747 177.054 176.600 -0.488 0.000 1.040 36 K CA 0.081 55.788 56.287 -0.966 0.000 1.085 36 K CB 0.298 31.687 32.500 -1.852 0.000 0.873 36 K HN 0.800 nan 8.250 nan 0.000 0.539 40 F N 3.276 123.119 119.950 -0.179 0.000 2.578 40 F HA 0.305 4.821 4.527 -0.017 0.000 0.381 40 F C 1.786 177.538 175.800 -0.080 0.000 1.069 40 F CA 1.369 59.286 58.000 -0.138 0.000 1.231 40 F CB 0.817 39.756 39.000 -0.102 0.000 1.086 40 F HN 0.310 nan 8.300 nan 0.000 0.564 41 T N 1.630 116.256 114.554 0.119 0.000 2.748 41 T HA 0.021 4.360 4.350 -0.017 0.000 0.304 41 T C 1.074 175.813 174.700 0.066 0.000 1.041 41 T CA -0.843 61.299 62.100 0.070 0.000 1.033 41 T CB 0.809 69.707 68.868 0.049 0.000 0.995 41 T HN 0.586 nan 8.240 nan 0.000 0.536 42 L N 0.593 121.840 121.223 0.039 0.000 2.046 42 L HA -0.035 4.294 4.340 -0.017 0.000 0.208 42 L C 2.894 179.772 176.870 0.014 0.000 1.077 42 L CA 1.758 56.612 54.840 0.022 0.000 0.747 42 L CB -1.027 41.041 42.059 0.015 0.000 0.896 42 L HN 0.843 nan 8.230 nan 0.000 0.432 43 Q N -0.747 119.064 119.800 0.019 0.000 2.119 43 Q HA -0.210 4.120 4.340 -0.017 0.000 0.201 43 Q C 2.080 178.088 176.000 0.014 0.000 0.972 43 Q CA 1.775 57.586 55.803 0.013 0.000 0.847 43 Q CB -0.002 28.747 28.738 0.018 0.000 0.903 43 Q HN 0.653 nan 8.270 nan 0.000 0.433 44 E N 0.081 120.302 120.200 0.036 0.000 2.072 44 E HA -0.178 4.162 4.350 -0.017 0.000 0.191 44 E C 2.033 178.616 176.600 -0.028 0.000 0.985 44 E CA 0.787 57.214 56.400 0.045 0.000 0.801 44 E CB 0.031 29.822 29.700 0.151 0.000 0.750 44 E HN 0.254 nan 8.360 nan 0.000 0.452 45 R N 0.955 121.429 120.500 -0.043 0.000 2.081 45 R HA -0.077 4.252 4.340 -0.017 0.000 0.235 45 R C 1.329 177.575 176.300 -0.091 0.000 1.131 45 R CA 0.850 56.880 56.100 -0.117 0.000 0.960 45 R CB -0.218 30.035 30.300 -0.078 0.000 0.856 45 R HN 0.238 nan 8.270 nan 0.000 0.436 49 G N 1.278 110.018 108.800 -0.100 0.000 2.221 49 G HA2 -0.271 3.679 3.960 -0.017 0.000 0.265 49 G HA3 -0.271 3.679 3.960 -0.017 0.000 0.265 49 G C 0.436 175.260 174.900 -0.127 0.000 1.041 49 G CA 0.662 45.705 45.100 -0.096 0.000 0.807 49 G HN 0.337 nan 8.290 nan 0.000 0.502 50 L N -1.094 120.028 121.223 -0.168 0.000 2.664 50 L HA 0.263 4.593 4.340 -0.017 0.000 0.233 50 L C 1.414 178.199 176.870 -0.142 0.000 1.113 50 L CA -0.151 54.564 54.840 -0.209 0.000 0.896 50 L CB 0.222 42.045 42.059 -0.393 0.000 1.163 50 L HN 0.307 nan 8.230 nan 0.000 0.497 51 Q N 1.230 120.968 119.800 -0.102 0.000 2.255 51 Q HA 0.270 4.599 4.340 -0.017 0.000 0.280 51 Q C 1.039 177.006 176.000 -0.054 0.000 1.068 51 Q CA 1.355 57.118 55.803 -0.066 0.000 0.911 51 Q CB 0.481 29.188 28.738 -0.051 0.000 1.157 51 Q HN 0.382 nan 8.270 nan 0.000 0.380 52 G N 3.114 111.888 108.800 -0.043 0.000 2.254 52 G HA2 -0.251 3.698 3.960 -0.017 0.000 0.225 52 G HA3 -0.251 3.698 3.960 -0.017 0.000 0.225 52 G C 0.498 175.377 174.900 -0.034 0.000 1.003 52 G CA 0.211 45.291 45.100 -0.033 0.000 0.622 52 G HN 0.569 nan 8.290 nan 0.000 0.507 53 L N 0.343 121.537 121.223 -0.049 0.000 2.509 53 L HA 0.468 4.797 4.340 -0.017 0.000 0.222 53 L C 1.023 177.873 176.870 -0.032 0.000 1.123 53 L CA 0.412 55.224 54.840 -0.047 0.000 0.856 53 L CB -0.009 42.008 42.059 -0.071 0.000 0.985 53 L HN 0.191 nan 8.230 nan 0.000 0.456 54 L N -0.978 120.229 121.223 -0.026 0.000 2.323 54 L HA 0.493 4.823 4.340 -0.017 0.000 0.265 54 L C -2.220 174.654 176.870 0.007 0.000 1.012 54 L CA -1.943 52.899 54.840 0.003 0.000 0.820 54 L CB 1.607 43.679 42.059 0.021 0.000 1.334 54 L HN -0.252 nan 8.230 nan 0.000 0.427 55 P HA 0.136 nan 4.420 nan 0.000 0.270 55 P C -2.107 175.202 177.300 0.016 0.000 1.223 55 P CA -0.869 62.241 63.100 0.016 0.000 0.785 55 P CB 0.137 31.850 31.700 0.022 0.000 0.923 56 P HA -0.164 nan 4.420 nan 0.000 0.216 56 P C 0.094 177.404 177.300 0.018 0.000 1.153 56 P CA 1.310 64.417 63.100 0.011 0.000 0.858 56 P CB -0.039 31.665 31.700 0.008 0.000 0.789 57 K N 0.781 121.193 120.400 0.021 0.000 2.524 57 K HA -0.010 4.300 4.320 -0.017 0.000 0.279 57 K C -0.271 176.347 176.600 0.031 0.000 0.993 57 K CA 0.617 56.919 56.287 0.025 0.000 1.030 57 K CB -0.181 32.335 32.500 0.026 0.000 0.891 57 K HN -0.084 nan 8.250 nan 0.000 0.488 58 I N 4.602 125.191 120.570 0.031 0.000 2.330 58 I HA 0.227 4.387 4.170 -0.017 0.000 0.289 58 I C 0.278 176.416 176.117 0.034 0.000 1.001 58 I CA -0.305 61.015 61.300 0.034 0.000 1.193 58 I CB 1.111 39.130 38.000 0.031 0.000 1.345 58 I HN 0.790 nan 8.210 nan 0.000 0.461 59 E N 3.677 123.899 120.200 0.037 0.000 2.254 59 E HA 0.575 4.914 4.350 -0.017 0.000 0.258 59 E C -0.100 176.534 176.600 0.056 0.000 1.033 59 E CA -0.658 55.769 56.400 0.045 0.000 0.893 59 E CB 1.902 31.633 29.700 0.053 0.000 1.204 59 E HN 0.644 nan 8.360 nan 0.000 0.425 60 T N -2.599 111.997 114.554 0.071 0.000 2.949 60 T HA 0.151 4.490 4.350 -0.017 0.000 0.287 60 T C 0.816 175.590 174.700 0.124 0.000 1.034 60 T CA -0.738 61.418 62.100 0.093 0.000 1.018 60 T CB 1.715 70.619 68.868 0.061 0.000 1.135 60 T HN 0.458 nan 8.240 nan 0.000 0.532 61 Q N -0.284 119.600 119.800 0.140 0.000 2.226 61 Q HA -0.146 4.184 4.340 -0.017 0.000 0.204 61 Q C 1.100 177.115 176.000 0.025 0.000 0.975 61 Q CA 1.630 57.475 55.803 0.069 0.000 0.866 61 Q CB -0.135 28.497 28.738 -0.177 0.000 0.915 61 Q HN 0.699 nan 8.270 nan 0.000 0.440 62 D N 0.227 120.644 120.400 0.028 0.000 2.144 62 D HA -0.144 4.486 4.640 -0.017 0.000 0.199 62 D C 1.667 178.003 176.300 0.060 0.000 0.984 62 D CA 0.977 54.999 54.000 0.036 0.000 0.834 62 D CB -0.088 40.730 40.800 0.029 0.000 0.955 62 D HN 0.330 nan 8.370 nan 0.000 0.465 63 I N 0.555 121.162 120.570 0.062 0.000 2.315 63 I HA -0.250 3.910 4.170 -0.017 0.000 0.248 63 I C 2.299 178.463 176.117 0.079 0.000 1.117 63 I CA 0.954 62.294 61.300 0.067 0.000 1.404 63 I CB -0.151 37.885 38.000 0.060 0.000 1.071 63 I HN -0.004 nan 8.210 nan 0.000 0.419 64 Q N 0.594 120.442 119.800 0.080 0.000 2.079 64 Q HA -0.153 4.177 4.340 -0.017 0.000 0.200 64 Q C 2.505 178.553 176.000 0.081 0.000 0.974 64 Q CA 1.644 57.498 55.803 0.084 0.000 0.840 64 Q CB -0.266 28.526 28.738 0.090 0.000 0.898 64 Q HN 0.560 nan 8.270 nan 0.000 0.430 65 A N 0.853 123.709 122.820 0.061 0.000 1.902 65 A HA -0.194 4.116 4.320 -0.017 0.000 0.217 65 A C 2.061 179.737 177.584 0.153 0.000 1.181 65 A CA 1.148 53.220 52.037 0.058 0.000 0.623 65 A CB -0.686 18.365 19.000 0.085 0.000 0.818 65 A HN 0.315 nan 8.150 nan 0.000 0.443 66 L N -0.125 121.203 121.223 0.175 0.000 2.012 66 L HA -0.188 4.142 4.340 -0.017 0.000 0.210 66 L C 2.606 179.564 176.870 0.146 0.000 1.073 66 L CA 2.415 57.366 54.840 0.185 0.000 0.748 66 L CB -0.490 41.641 42.059 0.120 0.000 0.891 66 L HN 0.528 nan 8.230 nan 0.000 0.431 67 R N -1.428 119.146 120.500 0.124 0.000 2.091 67 R HA -0.260 4.070 4.340 -0.017 0.000 0.238 67 R C 2.378 178.763 176.300 0.141 0.000 1.136 67 R CA 2.045 58.215 56.100 0.116 0.000 0.959 67 R CB -0.601 29.770 30.300 0.118 0.000 0.856 67 R HN 0.401 nan 8.270 nan 0.000 0.437 68 F N 0.919 120.871 119.950 0.005 0.000 2.075 68 F HA -0.174 4.343 4.527 -0.017 0.000 0.297 68 F C 1.822 177.623 175.800 0.001 0.000 1.113 68 F CA 2.162 60.146 58.000 -0.027 0.000 1.218 68 F CB -0.599 38.241 39.000 -0.267 0.000 0.984 68 F HN 0.132 nan 8.300 nan 0.000 0.472 69 H N -1.034 117.961 119.070 -0.125 0.000 2.421 69 H HA -0.116 4.430 4.556 -0.018 0.000 0.298 69 H C 2.213 177.439 175.328 -0.171 0.000 1.087 69 H CA 1.352 57.266 56.048 -0.224 0.000 1.330 69 H CB -0.111 29.655 29.762 0.006 0.000 1.388 69 H HN 0.071 nan 8.280 nan 0.000 0.526 70 R N 0.756 121.271 120.500 0.025 0.000 2.075 70 R HA -0.063 4.267 4.340 -0.017 0.000 0.232 70 R C 1.759 178.032 176.300 -0.045 0.000 1.126 70 R CA 1.253 57.356 56.100 0.005 0.000 0.963 70 R CB -0.113 30.204 30.300 0.027 0.000 0.858 70 R HN 0.341 nan 8.270 nan 0.000 0.435 71 N N -0.007 118.653 118.700 -0.067 0.000 2.216 71 N HA -0.129 4.600 4.740 -0.017 0.000 0.183 71 N C 1.557 176.989 175.510 -0.130 0.000 1.017 71 N CA 0.803 53.793 53.050 -0.099 0.000 0.861 71 N CB -0.256 38.171 38.487 -0.100 0.000 0.986 71 N HN 0.126 nan 8.380 nan 0.000 0.428 72 L N 1.989 123.090 121.223 -0.204 0.000 2.046 72 L HA -0.146 4.184 4.340 -0.017 0.000 0.208 72 L C 2.195 179.013 176.870 -0.087 0.000 1.077 72 L CA 1.679 56.408 54.840 -0.184 0.000 0.747 72 L CB -0.500 41.274 42.059 -0.475 0.000 0.896 72 L HN -0.019 nan 8.230 nan 0.000 0.432 73 K N 0.037 120.391 120.400 -0.078 0.000 2.152 73 K HA -0.160 4.150 4.320 -0.017 0.000 0.206 73 K C 0.970 177.553 176.600 -0.029 0.000 1.048 73 K CA 1.163 57.429 56.287 -0.034 0.000 0.933 73 K CB -0.090 32.397 32.500 -0.022 0.000 0.721 73 K HN 0.111 nan 8.250 nan 0.000 0.447 77 S N 3.125 118.844 115.700 0.031 0.000 2.592 77 S HA 0.504 4.963 4.470 -0.017 0.000 0.271 77 S C -1.937 172.699 174.600 0.061 0.000 1.326 77 S CA -0.779 57.445 58.200 0.039 0.000 1.024 77 S CB 1.126 64.345 63.200 0.031 0.000 0.921 77 S HN 0.185 nan 8.310 nan 0.000 0.527 78 P HA -0.018 nan 4.420 nan 0.000 0.217 78 P C 1.551 178.923 177.300 0.119 0.000 1.151 78 P CA 0.240 63.393 63.100 0.088 0.000 0.828 78 P CB 0.019 31.757 31.700 0.063 0.000 0.788 79 L N 0.409 121.679 121.223 0.079 0.000 2.093 79 L HA -0.132 4.198 4.340 -0.017 0.000 0.208 79 L C 2.220 179.185 176.870 0.157 0.000 1.085 79 L CA 1.895 56.786 54.840 0.085 0.000 0.755 79 L CB -1.275 40.795 42.059 0.018 0.000 0.904 79 L HN -0.047 nan 8.230 nan 0.000 0.435 80 E N -0.461 119.809 120.200 0.116 0.000 2.077 80 E HA -0.265 4.075 4.350 -0.017 0.000 0.193 80 E C 2.062 178.769 176.600 0.180 0.000 0.989 80 E CA 1.361 57.831 56.400 0.116 0.000 0.800 80 E CB -0.019 29.719 29.700 0.063 0.000 0.746 80 E HN 0.533 nan 8.360 nan 0.000 0.452 81 K N -0.424 120.092 120.400 0.194 0.000 2.097 81 K HA -0.180 4.130 4.320 -0.017 0.000 0.205 81 K C 2.126 178.896 176.600 0.282 0.000 1.050 81 K CA 1.323 57.760 56.287 0.250 0.000 0.938 81 K CB -0.330 32.291 32.500 0.201 0.000 0.718 81 K HN 0.260 nan 8.250 nan 0.000 0.442 82 Y N 1.774 122.156 120.300 0.137 0.000 2.145 82 Y HA -0.211 4.328 4.550 -0.018 0.000 0.286 82 Y C 1.900 177.869 175.900 0.115 0.000 1.145 82 Y CA 1.422 59.596 58.100 0.123 0.000 1.148 82 Y CB -0.176 38.342 38.460 0.097 0.000 0.981 82 Y HN -0.098 nan 8.280 nan 0.000 0.507 83 I N -0.659 120.085 120.570 0.289 0.000 2.264 83 I HA -0.337 3.822 4.170 -0.017 0.000 0.248 83 I C 2.180 178.357 176.117 0.101 0.000 1.111 83 I CA 1.635 63.024 61.300 0.147 0.000 1.382 83 I CB -0.590 37.506 38.000 0.160 0.000 1.060 83 I HN 0.342 nan 8.210 nan 0.000 0.418 84 Y N 2.138 122.454 120.300 0.027 0.000 2.133 84 Y HA -0.072 4.468 4.550 -0.017 0.000 0.287 84 Y C 1.491 177.425 175.900 0.056 0.000 1.134 84 Y CA 0.534 58.662 58.100 0.046 0.000 1.133 84 Y CB -0.521 37.994 38.460 0.091 0.000 0.987 84 Y HN 0.136 nan 8.280 nan 0.000 0.502 88 I N 1.345 121.757 120.570 -0.263 0.000 2.394 88 I HA -0.132 4.027 4.170 -0.017 0.000 0.251 88 I C 2.598 178.509 176.117 -0.344 0.000 1.136 88 I CA 1.517 62.680 61.300 -0.228 0.000 1.425 88 I CB -0.015 37.863 38.000 -0.204 0.000 1.079 88 I HN 0.269 nan 8.210 nan 0.000 0.425 89 Q N 1.104 120.442 119.800 -0.769 0.000 2.226 89 Q HA -0.198 4.132 4.340 -0.017 0.000 0.204 89 Q C 1.304 177.038 176.000 -0.443 0.000 0.975 89 Q CA 1.211 56.415 55.803 -0.998 0.000 0.866 89 Q CB 0.238 27.941 28.738 -1.725 0.000 0.915 89 Q HN 0.433 nan 8.270 nan 0.000 0.440 90 E N -0.441 119.559 120.200 -0.333 0.000 2.463 90 E HA 0.058 4.398 4.350 -0.017 0.000 0.193 90 E C 0.952 177.478 176.600 -0.123 0.000 1.041 90 E CA 0.122 56.405 56.400 -0.196 0.000 0.879 90 E CB 0.478 30.067 29.700 -0.185 0.000 0.997 90 E HN 0.357 nan 8.360 nan 0.000 0.478 91 R N -0.106 120.327 120.500 -0.112 0.000 2.302 91 R HA 0.151 4.481 4.340 -0.017 0.000 0.187 91 R C 0.445 176.738 176.300 -0.012 0.000 0.904 91 R CA 0.079 56.150 56.100 -0.049 0.000 1.105 91 R CB 0.502 30.781 30.300 -0.035 0.000 1.239 91 R HN -0.125 nan 8.270 nan 0.000 0.620 92 N N 1.172 119.864 118.700 -0.013 0.000 2.653 92 N HA 0.013 4.743 4.740 -0.017 0.000 0.261 92 N C -0.201 175.359 175.510 0.083 0.000 1.216 92 N CA 0.020 53.100 53.050 0.049 0.000 0.784 92 N CB 1.382 39.907 38.487 0.064 0.000 1.327 92 N HN 0.089 nan 8.380 nan 0.000 0.539 93 E N 2.073 122.342 120.200 0.115 0.000 2.070 93 E HA -0.208 4.131 4.350 -0.017 0.000 0.197 93 E C 0.884 177.717 176.600 0.389 0.000 1.004 93 E CA 1.230 57.759 56.400 0.215 0.000 0.805 93 E CB 0.343 30.182 29.700 0.232 0.000 0.744 93 E HN 0.371 nan 8.360 nan 0.000 0.451 94 K N 0.418 121.040 120.400 0.371 0.000 2.032 94 K HA -0.188 4.122 4.320 -0.017 0.000 0.209 94 K C 2.279 178.949 176.600 0.118 0.000 1.048 94 K CA 0.845 57.323 56.287 0.318 0.000 0.927 94 K CB -0.659 31.958 32.500 0.195 0.000 0.712 94 K HN 0.213 nan 8.250 nan 0.000 0.441 95 L N 0.840 122.107 121.223 0.073 0.000 2.083 95 L HA -0.139 4.191 4.340 -0.017 0.000 0.209 95 L C 2.204 179.011 176.870 -0.106 0.000 1.083 95 L CA 1.366 56.179 54.840 -0.045 0.000 0.752 95 L CB -0.654 41.409 42.059 0.006 0.000 0.899 95 L HN 0.071 nan 8.230 nan 0.000 0.433 96 F N -0.538 119.270 119.950 -0.237 0.000 2.095 96 F HA -0.286 4.231 4.527 -0.018 0.000 0.298 96 F C 2.059 177.590 175.800 -0.449 0.000 1.104 96 F CA 1.888 59.627 58.000 -0.436 0.000 1.232 96 F CB -0.734 37.955 39.000 -0.517 0.000 0.987 96 F HN 0.166 nan 8.300 nan 0.000 0.475 97 Y N -0.341 119.867 120.300 -0.154 0.000 2.314 97 Y HA -0.138 4.402 4.550 -0.017 0.000 0.293 97 Y C 2.584 178.361 175.900 -0.205 0.000 1.129 97 Y CA 1.156 59.132 58.100 -0.207 0.000 1.201 97 Y CB -0.485 38.080 38.460 0.175 0.000 0.999 97 Y HN 0.002 nan 8.280 nan 0.000 0.541 98 R N 0.943 121.402 120.500 -0.068 0.000 2.073 98 R HA -0.162 4.168 4.340 -0.017 0.000 0.234 98 R C 1.769 177.969 176.300 -0.167 0.000 1.134 98 R CA 1.671 57.695 56.100 -0.127 0.000 0.952 98 R CB -1.062 29.133 30.300 -0.176 0.000 0.850 98 R HN 0.242 nan 8.270 nan 0.000 0.433 99 I N 0.299 120.684 120.570 -0.308 0.000 2.163 99 I HA -0.233 3.927 4.170 -0.017 0.000 0.243 99 I C 1.813 177.754 176.117 -0.294 0.000 1.085 99 I CA 1.109 62.156 61.300 -0.422 0.000 1.347 99 I CB -0.520 36.919 38.000 -0.934 0.000 1.044 99 I HN 0.189 nan 8.210 nan 0.000 0.408 100 L N -0.241 120.744 121.223 -0.396 0.000 2.017 100 L HA -0.227 4.102 4.340 -0.017 0.000 0.208 100 L C 2.489 179.286 176.870 -0.121 0.000 1.073 100 L CA 1.711 56.379 54.840 -0.286 0.000 0.745 100 L CB -1.648 40.179 42.059 -0.386 0.000 0.894 100 L HN 0.431 nan 8.230 nan 0.000 0.432 101 Q N -0.574 119.170 119.800 -0.094 0.000 2.226 101 Q HA -0.223 4.107 4.340 -0.017 0.000 0.204 101 Q C 1.579 177.566 176.000 -0.021 0.000 0.975 101 Q CA 1.561 57.337 55.803 -0.046 0.000 0.866 101 Q CB 0.106 28.821 28.738 -0.038 0.000 0.915 101 Q HN 0.411 nan 8.270 nan 0.000 0.440 102 D N 0.430 120.835 120.400 0.008 0.000 2.178 102 D HA -0.102 4.528 4.640 -0.017 0.000 0.201 102 D C 0.049 176.370 176.300 0.036 0.000 0.980 102 D CA 1.252 55.285 54.000 0.056 0.000 0.842 102 D CB 0.113 41.039 40.800 0.209 0.000 0.948 102 D HN 0.227 nan 8.370 nan 0.000 0.472 103 D N -1.041 119.388 120.400 0.050 0.000 3.036 103 D HA 0.016 4.645 4.640 -0.017 0.000 0.244 103 D C 0.697 177.012 176.300 0.025 0.000 1.337 103 D CA -0.365 53.654 54.000 0.033 0.000 0.829 103 D CB -0.267 40.558 40.800 0.041 0.000 1.478 103 D HN -0.166 nan 8.370 nan 0.000 0.570 104 I N 1.543 122.108 120.570 -0.008 0.000 2.264 104 I HA -0.140 4.019 4.170 -0.017 0.000 0.248 104 I C 1.922 178.031 176.117 -0.013 0.000 1.111 104 I CA 1.736 63.019 61.300 -0.029 0.000 1.382 104 I CB 0.080 38.045 38.000 -0.057 0.000 1.060 104 I HN 0.459 nan 8.210 nan 0.000 0.418 105 E N -0.283 119.917 120.200 -0.001 0.000 2.106 105 E HA -0.215 4.124 4.350 -0.017 0.000 0.192 105 E C 2.212 178.833 176.600 0.035 0.000 0.984 105 E CA 1.453 57.861 56.400 0.013 0.000 0.806 105 E CB -0.158 29.555 29.700 0.022 0.000 0.750 105 E HN 0.651 nan 8.360 nan 0.000 0.458 106 S N -0.308 115.418 115.700 0.044 0.000 2.470 106 S HA 0.061 4.521 4.470 -0.017 0.000 0.225 106 S C 1.082 175.728 174.600 0.078 0.000 1.006 106 S CA -0.106 58.130 58.200 0.060 0.000 0.934 106 S CB -0.128 63.110 63.200 0.062 0.000 0.778 106 S HN 0.114 nan 8.310 nan 0.000 0.517 110 I N -0.584 120.074 120.570 0.147 0.000 2.556 110 I HA -0.004 4.155 4.170 -0.017 0.000 0.251 110 I C 1.827 178.126 176.117 0.305 0.000 1.105 110 I CA 0.555 61.973 61.300 0.196 0.000 1.436 110 I CB 0.155 38.269 38.000 0.191 0.000 1.139 110 I HN -0.127 nan 8.210 nan 0.000 0.438 111 V N -0.530 119.549 119.914 0.275 0.000 3.235 111 V HA -0.038 4.071 4.120 -0.017 0.000 0.259 111 V C 0.715 177.046 176.094 0.396 0.000 1.133 111 V CA 0.958 63.456 62.300 0.330 0.000 1.128 111 V CB -0.067 31.870 31.823 0.190 0.000 0.757 111 V HN 0.340 nan 8.190 nan 0.000 0.469 112 Y N -0.159 120.223 120.300 0.137 0.000 3.224 112 Y HA 0.484 5.023 4.550 -0.017 0.000 0.301 112 Y C 0.746 176.678 175.900 0.053 0.000 1.663 112 Y CA -0.543 57.615 58.100 0.097 0.000 0.995 112 Y CB 1.045 39.547 38.460 0.071 0.000 1.381 112 Y HN -0.122 nan 8.280 nan 0.000 0.643 113 T N 4.157 118.485 114.554 -0.377 0.000 2.930 113 T HA 0.179 4.518 4.350 -0.017 0.000 0.306 113 T C -1.869 172.764 174.700 -0.110 0.000 1.045 113 T CA -1.173 60.745 62.100 -0.302 0.000 1.134 113 T CB 0.612 69.218 68.868 -0.436 0.000 0.961 113 T HN 0.475 nan 8.240 nan 0.000 0.545 114 P HA 0.093 nan 4.420 nan 0.000 0.239 114 P C 1.306 178.551 177.300 -0.091 0.000 1.188 114 P CA 0.396 63.427 63.100 -0.116 0.000 0.794 114 P CB 0.135 31.772 31.700 -0.104 0.000 0.937 115 T N 0.558 115.083 114.554 -0.047 0.000 2.803 115 T HA -0.113 4.227 4.350 -0.017 0.000 0.269 115 T C 1.853 176.467 174.700 -0.142 0.000 1.052 115 T CA 1.103 63.167 62.100 -0.060 0.000 1.136 115 T CB -1.072 67.806 68.868 0.016 0.000 0.864 115 T HN -0.087 nan 8.240 nan 0.000 0.467 116 V N 1.524 121.388 119.914 -0.085 0.000 2.568 116 V HA -0.095 4.015 4.120 -0.017 0.000 0.253 116 V C 2.476 178.477 176.094 -0.155 0.000 1.072 116 V CA 2.172 64.408 62.300 -0.107 0.000 1.084 116 V CB -0.989 30.855 31.823 0.036 0.000 0.676 116 V HN 0.593 nan 8.190 nan 0.000 0.469 117 G N -0.534 108.182 108.800 -0.141 0.000 2.403 117 G HA2 -0.212 3.738 3.960 -0.017 0.000 0.216 117 G HA3 -0.212 3.738 3.960 -0.017 0.000 0.216 117 G C 1.465 176.296 174.900 -0.116 0.000 1.154 117 G CA 0.959 45.985 45.100 -0.123 0.000 0.784 117 G HN 0.504 nan 8.290 nan 0.000 0.538 118 L N 1.344 122.488 121.223 -0.131 0.000 2.056 118 L HA 0.241 4.570 4.340 -0.017 0.000 0.207 118 L C 3.013 179.787 176.870 -0.159 0.000 1.078 118 L CA 2.023 56.789 54.840 -0.123 0.000 0.749 118 L CB -0.720 41.271 42.059 -0.113 0.000 0.901 118 L HN 0.212 nan 8.230 nan 0.000 0.433 119 A N -1.201 121.453 122.820 -0.276 0.000 1.877 119 A HA -0.241 4.068 4.320 -0.017 0.000 0.216 119 A C 2.409 179.956 177.584 -0.062 0.000 1.186 119 A CA 1.859 53.709 52.037 -0.311 0.000 0.620 119 A CB -1.501 16.977 19.000 -0.868 0.000 0.822 119 A HN 0.620 nan 8.150 nan 0.000 0.443 120 C N 0.025 119.264 119.300 -0.102 0.000 2.413 120 C HA -0.117 4.333 4.460 -0.017 0.000 0.276 120 C C 3.370 178.361 174.990 0.000 0.000 1.236 120 C CA 1.580 60.534 59.018 -0.107 0.000 1.735 120 C CB -1.297 26.358 27.740 -0.142 0.000 2.031 120 C HN 0.801 nan 8.230 nan 0.000 0.474 121 S N -0.198 115.506 115.700 0.006 0.000 2.469 121 S HA -0.130 4.330 4.470 -0.017 0.000 0.238 121 S C 1.376 175.998 174.600 0.037 0.000 0.998 121 S CA 1.258 59.506 58.200 0.080 0.000 0.957 121 S CB -0.360 62.852 63.200 0.020 0.000 0.764 121 S HN 0.747 nan 8.310 nan 0.000 0.514 122 Q N -1.103 118.648 119.800 -0.082 0.000 2.135 122 Q HA 0.234 4.563 4.340 -0.017 0.000 0.222 122 Q C 0.179 176.083 176.000 -0.159 0.000 0.808 122 Q CA -0.317 55.398 55.803 -0.147 0.000 1.049 122 Q CB -0.008 28.647 28.738 -0.139 0.000 1.168 122 Q HN 0.565 nan 8.270 nan 0.000 0.483 123 Y N 1.546 121.513 120.300 -0.556 0.000 2.102 123 Y HA -0.229 4.311 4.550 -0.017 0.000 0.280 123 Y C 2.298 177.979 175.900 -0.365 0.000 1.178 123 Y CA 2.244 60.059 58.100 -0.475 0.000 1.146 123 Y CB -0.399 37.775 38.460 -0.478 0.000 0.968 123 Y HN 0.252 nan 8.280 nan 0.000 0.504 124 G N -2.791 105.654 108.800 -0.592 0.000 2.598 124 G HA2 -0.204 3.746 3.960 -0.017 0.000 0.215 124 G HA3 -0.204 3.746 3.960 -0.017 0.000 0.215 124 G C 1.024 175.886 174.900 -0.064 0.000 1.131 124 G CA 0.830 45.917 45.100 -0.022 0.000 0.785 124 G HN 0.477 nan 8.290 nan 0.000 0.539 125 H N -0.164 118.812 119.070 -0.156 0.000 2.497 125 H HA 0.170 4.715 4.556 -0.017 0.000 0.282 125 H C 2.316 177.522 175.328 -0.203 0.000 1.003 125 H CA 0.863 56.771 56.048 -0.234 0.000 1.307 125 H CB 0.111 29.816 29.762 -0.094 0.000 1.437 125 H HN 0.525 nan 8.280 nan 0.000 0.544 126 I N -2.938 117.619 120.570 -0.022 0.000 3.956 126 I HA 0.173 4.333 4.170 -0.017 0.000 0.333 126 I C 0.009 176.070 176.117 -0.092 0.000 1.302 126 I CA -0.395 60.876 61.300 -0.048 0.000 1.122 126 I CB -0.105 37.886 38.000 -0.014 0.000 1.013 126 I HN -0.128 nan 8.210 nan 0.000 0.405 127 F N 3.256 123.057 119.950 -0.249 0.000 2.629 127 F HA 0.118 4.635 4.527 -0.018 0.000 0.377 127 F C 1.131 176.828 175.800 -0.172 0.000 1.101 127 F CA 0.761 58.605 58.000 -0.259 0.000 1.301 127 F CB 0.495 39.350 39.000 -0.242 0.000 1.062 127 F HN 0.061 nan 8.300 nan 0.000 0.583 128 R N 3.110 122.929 120.500 -1.136 0.000 2.840 128 R HA 0.304 4.633 4.340 -0.017 0.000 0.173 128 R C -0.294 175.398 176.300 -1.014 0.000 0.791 128 R CA -0.496 55.135 56.100 -0.782 0.000 1.069 128 R CB 0.600 30.658 30.300 -0.402 0.000 1.537 128 R HN 0.481 nan 8.270 nan 0.000 0.609 129 R N 1.459 121.333 120.500 -1.044 0.000 2.725 129 R HA 0.392 4.722 4.340 -0.017 0.000 0.277 129 R C -2.732 173.343 176.300 -0.374 0.000 0.987 129 R CA -1.767 53.981 56.100 -0.586 0.000 0.901 129 R CB 2.594 32.730 30.300 -0.274 0.000 1.207 129 R HN -0.008 nan 8.270 nan 0.000 0.463 130 P HA 0.279 nan 4.420 nan 0.000 0.281 130 P C -1.380 176.093 177.300 0.289 0.000 1.249 130 P CA -0.514 62.833 63.100 0.411 0.000 0.810 130 P CB 1.244 33.238 31.700 0.491 0.000 1.008 131 K N 0.772 121.380 120.400 0.347 0.000 2.482 131 K HA 0.656 4.965 4.320 -0.017 0.000 0.251 131 K C -0.170 176.498 176.600 0.112 0.000 0.936 131 K CA -0.424 55.991 56.287 0.214 0.000 0.791 131 K CB 1.965 34.542 32.500 0.129 0.000 1.213 131 K HN 0.904 nan 8.250 nan 0.000 0.428 132 G N 1.403 110.266 108.800 0.104 0.000 2.685 132 G HA2 -0.184 3.766 3.960 -0.017 0.000 0.387 132 G HA3 -0.184 3.766 3.960 -0.017 0.000 0.387 132 G C -1.472 173.256 174.900 -0.286 0.000 1.324 132 G CA -1.046 43.893 45.100 -0.269 0.000 0.878 132 G HN 0.416 nan 8.290 nan 0.000 0.527 133 L N -0.225 120.680 121.223 -0.530 0.000 2.317 133 L HA 0.733 5.063 4.340 -0.017 0.000 0.281 133 L C -0.582 176.031 176.870 -0.429 0.000 1.024 133 L CA -0.688 53.978 54.840 -0.289 0.000 0.810 133 L CB 1.206 43.091 42.059 -0.290 0.000 1.240 133 L HN 0.465 nan 8.230 nan 0.000 0.427 134 F N 4.743 124.673 119.950 -0.034 0.000 2.449 134 F HA 0.485 5.002 4.527 -0.017 0.000 0.342 134 F C 0.176 175.939 175.800 -0.062 0.000 1.127 134 F CA -0.449 57.513 58.000 -0.064 0.000 0.975 134 F CB 1.351 40.328 39.000 -0.039 0.000 1.146 134 F HN 0.159 nan 8.300 nan 0.000 0.444 135 I N 3.259 123.851 120.570 0.036 0.000 2.382 135 I HA 0.340 4.499 4.170 -0.017 0.000 0.286 135 I C -0.204 175.914 176.117 0.003 0.000 1.002 135 I CA -0.496 60.806 61.300 0.003 0.000 1.135 135 I CB 1.639 39.586 38.000 -0.089 0.000 1.288 135 I HN 0.608 nan 8.210 nan 0.000 0.448 136 S N 5.041 120.761 115.700 0.033 0.000 2.681 136 S HA 0.403 4.862 4.470 -0.017 0.000 0.299 136 S C 0.788 175.415 174.600 0.044 0.000 1.113 136 S CA -0.698 57.520 58.200 0.030 0.000 1.013 136 S CB 2.096 65.308 63.200 0.019 0.000 1.076 136 S HN 0.593 nan 8.310 nan 0.000 0.534 137 I N 1.972 122.577 120.570 0.058 0.000 2.335 137 I HA -0.109 4.050 4.170 -0.017 0.000 0.251 137 I C 2.070 178.230 176.117 0.072 0.000 1.129 137 I CA 1.584 62.930 61.300 0.077 0.000 1.402 137 I CB -0.643 37.417 38.000 0.099 0.000 1.069 137 I HN 0.754 nan 8.210 nan 0.000 0.424 138 S N 0.250 115.985 115.700 0.058 0.000 2.507 138 S HA -0.088 4.371 4.470 -0.017 0.000 0.235 138 S C 1.198 175.840 174.600 0.071 0.000 0.988 138 S CA 1.037 59.271 58.200 0.055 0.000 0.944 138 S CB -0.407 62.813 63.200 0.033 0.000 0.762 138 S HN 0.544 nan 8.310 nan 0.000 0.526 139 D N 1.356 121.805 120.400 0.082 0.000 2.363 139 D HA 0.028 4.657 4.640 -0.017 0.000 0.214 139 D C 0.654 177.055 176.300 0.167 0.000 1.093 139 D CA -0.058 54.015 54.000 0.121 0.000 0.837 139 D CB 0.109 40.967 40.800 0.097 0.000 0.948 139 D HN 0.533 nan 8.370 nan 0.000 0.507 140 R N 0.065 120.641 120.500 0.127 0.000 2.585 140 R HA 0.233 4.562 4.340 -0.017 0.000 0.275 140 R C 0.940 177.285 176.300 0.075 0.000 1.018 140 R CA 0.996 57.151 56.100 0.092 0.000 1.072 140 R CB 0.180 30.524 30.300 0.075 0.000 0.953 140 R HN 0.006 nan 8.270 nan 0.000 0.419 141 G N 2.008 110.787 108.800 -0.035 0.000 2.194 141 G HA2 -0.243 3.706 3.960 -0.017 0.000 0.236 141 G HA3 -0.243 3.706 3.960 -0.017 0.000 0.236 141 G C 0.312 174.886 174.900 -0.544 0.000 0.987 141 G CA 0.235 45.188 45.100 -0.246 0.000 0.635 141 G HN 0.811 nan 8.290 nan 0.000 0.520 142 H N -0.650 118.437 119.070 0.029 0.000 3.007 142 H HA 0.326 4.872 4.556 -0.017 0.000 0.251 142 H C 1.947 177.295 175.328 0.033 0.000 1.188 142 H CA 0.458 56.523 56.048 0.028 0.000 1.017 142 H CB 0.456 30.235 29.762 0.027 0.000 1.805 142 H HN 0.237 nan 8.280 nan 0.000 0.659 143 V N 0.945 120.914 119.914 0.092 0.000 2.392 143 V HA -0.274 3.835 4.120 -0.017 0.000 0.249 143 V C 2.770 178.908 176.094 0.072 0.000 1.059 143 V CA 1.967 64.321 62.300 0.090 0.000 1.051 143 V CB -0.294 31.579 31.823 0.083 0.000 0.658 143 V HN 0.206 nan 8.190 nan 0.000 0.455 144 R N 1.720 122.242 120.500 0.037 0.000 2.105 144 R HA -0.154 4.175 4.340 -0.017 0.000 0.239 144 R C 2.525 178.846 176.300 0.036 0.000 1.135 144 R CA 2.079 58.188 56.100 0.014 0.000 0.967 144 R CB -0.984 29.310 30.300 -0.012 0.000 0.861 144 R HN 0.684 nan 8.270 nan 0.000 0.442 145 S N -0.673 115.067 115.700 0.067 0.000 2.423 145 S HA -0.063 4.396 4.470 -0.017 0.000 0.231 145 S C 2.087 176.738 174.600 0.085 0.000 1.014 145 S CA 1.135 59.380 58.200 0.075 0.000 0.965 145 S CB -0.396 62.865 63.200 0.102 0.000 0.785 145 S HN 0.381 nan 8.310 nan 0.000 0.495 146 I N 1.104 121.734 120.570 0.100 0.000 2.286 146 I HA -0.075 4.084 4.170 -0.017 0.000 0.245 146 I C 2.374 178.573 176.117 0.136 0.000 1.104 146 I CA 0.773 62.143 61.300 0.117 0.000 1.397 146 I CB -0.304 37.766 38.000 0.118 0.000 1.072 146 I HN 0.214 nan 8.210 nan 0.000 0.417 147 V N 0.716 120.695 119.914 0.109 0.000 2.407 147 V HA -0.279 3.831 4.120 -0.017 0.000 0.248 147 V C 1.832 177.999 176.094 0.121 0.000 1.055 147 V CA 1.810 64.178 62.300 0.115 0.000 1.049 147 V CB -0.650 31.195 31.823 0.036 0.000 0.662 147 V HN 0.394 nan 8.190 nan 0.000 0.455 148 D N 0.122 120.561 120.400 0.065 0.000 2.310 148 D HA -0.099 4.530 4.640 -0.017 0.000 0.212 148 D C 1.848 178.207 176.300 0.098 0.000 0.965 148 D CA 0.649 54.678 54.000 0.049 0.000 0.879 148 D CB -0.295 40.515 40.800 0.018 0.000 0.921 148 D HN 0.384 nan 8.370 nan 0.000 0.510 149 N N -0.267 118.516 118.700 0.138 0.000 2.457 149 N HA -0.088 4.641 4.740 -0.017 0.000 0.180 149 N C 0.353 175.977 175.510 0.190 0.000 1.050 149 N CA 0.017 53.148 53.050 0.137 0.000 0.906 149 N CB 0.016 38.584 38.487 0.135 0.000 0.968 149 N HN 0.364 nan 8.380 nan 0.000 0.445 150 W N 3.032 124.377 121.300 0.075 0.000 2.308 150 W HA 0.044 4.694 4.660 -0.017 0.000 0.324 150 W C -1.630 174.946 176.519 0.095 0.000 1.387 150 W CA -1.266 56.135 57.345 0.093 0.000 1.250 150 W CB 0.907 30.451 29.460 0.139 0.000 1.257 150 W HN 0.092 nan 8.180 nan 0.000 0.554 151 P HA -0.182 nan 4.420 nan 0.000 0.216 151 P C -0.041 177.130 177.300 -0.214 0.000 1.150 151 P CA 1.633 64.508 63.100 -0.375 0.000 0.837 151 P CB 0.154 31.551 31.700 -0.505 0.000 0.786 152 E N 0.460 120.505 120.200 -0.258 0.000 2.289 152 E HA 0.047 4.387 4.350 -0.017 0.000 0.278 152 E C 0.727 177.523 176.600 0.327 0.000 1.032 152 E CA 0.010 56.456 56.400 0.076 0.000 0.854 152 E CB 0.167 29.955 29.700 0.147 0.000 1.046 152 E HN 0.398 nan 8.360 nan 0.000 0.409 153 N N 1.831 120.698 118.700 0.277 0.000 2.280 153 N HA -0.082 4.647 4.740 -0.017 0.000 0.192 153 N C 0.245 176.045 175.510 0.483 0.000 1.109 153 N CA 0.053 53.332 53.050 0.381 0.000 0.855 153 N CB 0.354 38.950 38.487 0.182 0.000 0.974 153 N HN 0.289 nan 8.380 nan 0.000 0.482 154 H N 1.272 120.467 119.070 0.209 0.000 2.471 154 H HA 0.356 4.901 4.556 -0.018 0.000 0.234 154 H C -0.924 174.357 175.328 -0.078 0.000 1.388 154 H CA -0.821 55.296 56.048 0.115 0.000 1.198 154 H CB -0.379 29.430 29.762 0.078 0.000 1.714 154 H HN -0.208 nan 8.280 nan 0.000 0.536 155 V N 2.663 122.361 119.914 -0.360 0.000 2.637 155 V HA 0.074 4.184 4.120 -0.017 0.000 0.296 155 V C 1.120 176.982 176.094 -0.387 0.000 1.046 155 V CA 0.332 62.264 62.300 -0.614 0.000 1.066 155 V CB 1.270 32.321 31.823 -1.287 0.000 0.968 155 V HN 0.519 nan 8.190 nan 0.000 0.483 156 K N 2.599 122.820 120.400 -0.297 0.000 2.464 156 K HA 0.428 4.737 4.320 -0.017 0.000 0.206 156 K C 0.170 176.702 176.600 -0.113 0.000 1.186 156 K CA 0.428 56.607 56.287 -0.181 0.000 0.990 156 K CB 1.615 34.007 32.500 -0.180 0.000 1.003 156 K HN 0.685 nan 8.250 nan 0.000 0.562 157 A N 1.339 124.060 122.820 -0.165 0.000 2.408 157 A HA 0.603 4.912 4.320 -0.017 0.000 0.295 157 A C -1.026 176.399 177.584 -0.264 0.000 1.040 157 A CA -0.519 51.439 52.037 -0.133 0.000 0.707 157 A CB 1.630 20.595 19.000 -0.059 0.000 1.235 157 A HN -0.099 nan 8.150 nan 0.000 0.418 158 V N 2.639 122.420 119.914 -0.222 0.000 2.588 158 V HA 0.531 4.641 4.120 -0.017 0.000 0.304 158 V C -0.548 175.389 176.094 -0.261 0.000 1.042 158 V CA -0.569 61.572 62.300 -0.265 0.000 0.877 158 V CB 1.827 33.529 31.823 -0.202 0.000 0.996 158 V HN 0.690 nan 8.190 nan 0.000 0.425 159 V N 5.448 125.170 119.914 -0.320 0.000 2.409 159 V HA 0.585 4.695 4.120 -0.017 0.000 0.291 159 V C -0.300 175.615 176.094 -0.298 0.000 1.020 159 V CA -0.550 61.568 62.300 -0.304 0.000 0.848 159 V CB 1.814 33.441 31.823 -0.326 0.000 0.990 159 V HN 0.617 nan 8.190 nan 0.000 0.430 160 V N 4.666 124.396 119.914 -0.307 0.000 2.823 160 V HA 0.877 4.987 4.120 -0.017 0.000 0.312 160 V C -0.352 175.638 176.094 -0.173 0.000 1.072 160 V CA 0.147 62.246 62.300 -0.334 0.000 0.937 160 V CB 2.566 34.102 31.823 -0.477 0.000 1.013 160 V HN 0.976 nan 8.190 nan 0.000 0.430 161 T N 2.407 116.817 114.554 -0.241 0.000 2.864 161 T HA 0.463 4.802 4.350 -0.017 0.000 0.299 161 T C -0.611 173.747 174.700 -0.570 0.000 1.166 161 T CA 0.161 62.050 62.100 -0.351 0.000 1.007 161 T CB 1.776 70.484 68.868 -0.267 0.000 1.219 161 T HN 0.937 nan 8.240 nan 0.000 0.506 162 D N 0.209 120.071 120.400 -0.897 0.000 2.469 162 D HA 0.241 4.870 4.640 -0.017 0.000 0.215 162 D C 1.363 177.466 176.300 -0.329 0.000 1.154 162 D CA 0.606 54.283 54.000 -0.538 0.000 0.832 162 D CB -0.283 40.219 40.800 -0.498 0.000 1.008 162 D HN 1.083 nan 8.370 nan 0.000 0.506 163 G N 1.384 109.990 108.800 -0.323 0.000 2.168 163 G HA2 -0.423 3.527 3.960 -0.017 0.000 0.257 163 G HA3 -0.423 3.527 3.960 -0.017 0.000 0.257 163 G C 0.745 175.557 174.900 -0.148 0.000 0.997 163 G CA 0.754 45.744 45.100 -0.184 0.000 0.708 163 G HN 0.515 nan 8.290 nan 0.000 0.520 164 E N -0.468 119.625 120.200 -0.179 0.000 2.230 164 E HA 0.059 4.399 4.350 -0.017 0.000 0.192 164 E C 1.683 178.236 176.600 -0.078 0.000 0.987 164 E CA 0.329 56.660 56.400 -0.115 0.000 0.841 164 E CB 0.060 29.698 29.700 -0.103 0.000 0.783 164 E HN 0.344 nan 8.360 nan 0.000 0.481 165 R N 1.392 121.848 120.500 -0.074 0.000 2.681 165 R HA 0.185 4.514 4.340 -0.017 0.000 0.277 165 R C -1.019 175.249 176.300 -0.053 0.000 1.563 165 R CA -0.458 55.615 56.100 -0.046 0.000 1.673 165 R CB 0.213 30.505 30.300 -0.013 0.000 1.258 165 R HN 0.109 nan 8.270 nan 0.000 0.650 166 I N 5.336 125.867 120.570 -0.064 0.000 2.421 166 I HA 0.018 4.178 4.170 -0.017 0.000 0.291 166 I C 1.551 177.629 176.117 -0.065 0.000 1.089 166 I CA 0.473 61.732 61.300 -0.069 0.000 1.354 166 I CB -0.435 37.523 38.000 -0.070 0.000 1.413 166 I HN 0.595 nan 8.210 nan 0.000 0.513 167 L N 5.315 126.498 121.223 -0.067 0.000 6.328 167 L HA -0.313 4.017 4.340 -0.017 0.000 0.053 167 L C 1.421 178.256 176.870 -0.059 0.000 2.032 167 L CA 1.402 56.198 54.840 -0.073 0.000 1.701 167 L CB -1.575 40.425 42.059 -0.098 0.000 2.706 167 L HN 0.688 nan 8.230 nan 0.000 1.012 168 G N -1.262 107.501 108.800 -0.062 0.000 3.502 168 G HA2 0.411 4.361 3.960 -0.017 0.000 0.267 168 G HA3 0.411 4.361 3.960 -0.017 0.000 0.267 168 G C 0.694 175.565 174.900 -0.048 0.000 1.090 168 G CA -0.126 44.943 45.100 -0.052 0.000 0.795 168 G HN 0.202 nan 8.290 nan 0.000 0.535 169 L N 0.295 121.488 121.223 -0.050 0.000 2.446 169 L HA 0.359 4.688 4.340 -0.017 0.000 0.219 169 L C 1.757 178.603 176.870 -0.039 0.000 1.116 169 L CA 1.067 55.881 54.840 -0.042 0.000 0.844 169 L CB -0.685 41.348 42.059 -0.043 0.000 0.970 169 L HN 0.415 nan 8.230 nan 0.000 0.457 170 G N -0.769 108.005 108.800 -0.043 0.000 2.508 170 G HA2 -0.248 3.701 3.960 -0.017 0.000 0.220 170 G HA3 -0.248 3.701 3.960 -0.017 0.000 0.220 170 G C -0.515 174.354 174.900 -0.051 0.000 1.287 170 G CA -0.168 44.905 45.100 -0.044 0.000 0.916 170 G HN 0.119 nan 8.290 nan 0.000 0.574 171 D N 1.091 121.456 120.400 -0.058 0.000 2.344 171 D HA 0.381 5.011 4.640 -0.017 0.000 0.253 171 D C 1.335 177.592 176.300 -0.072 0.000 1.255 171 D CA 0.008 53.965 54.000 -0.072 0.000 0.894 171 D CB 0.255 41.006 40.800 -0.082 0.000 1.067 171 D HN 0.396 nan 8.370 nan 0.000 0.492 172 L N 3.235 124.426 121.223 -0.052 0.000 2.808 172 L HA 0.262 4.592 4.340 -0.017 0.000 0.246 172 L C 1.634 178.508 176.870 0.008 0.000 1.153 172 L CA -0.100 54.732 54.840 -0.013 0.000 0.956 172 L CB -0.047 42.046 42.059 0.057 0.000 1.270 172 L HN 0.628 nan 8.230 nan 0.000 0.528 173 G N 0.817 109.604 108.800 -0.023 0.000 2.594 173 G HA2 -0.361 3.589 3.960 -0.017 0.000 0.297 173 G HA3 -0.361 3.589 3.960 -0.017 0.000 0.297 173 G C 0.803 175.774 174.900 0.119 0.000 1.273 173 G CA 0.238 45.375 45.100 0.061 0.000 0.974 173 G HN -0.084 nan 8.290 nan 0.000 0.552 174 V N 0.585 120.614 119.914 0.191 0.000 2.867 174 V HA -0.123 3.986 4.120 -0.017 0.000 0.260 174 V C 2.265 178.528 176.094 0.282 0.000 1.099 174 V CA 2.478 64.865 62.300 0.145 0.000 1.122 174 V CB -0.845 30.965 31.823 -0.021 0.000 0.708 174 V HN 0.546 nan 8.190 nan 0.000 0.490 175 Y N 0.655 121.052 120.300 0.163 0.000 2.569 175 Y HA -0.012 4.527 4.550 -0.018 0.000 0.293 175 Y C 1.912 177.667 175.900 -0.241 0.000 1.144 175 Y CA -0.175 57.977 58.100 0.087 0.000 1.321 175 Y CB -0.084 38.490 38.460 0.191 0.000 0.982 175 Y HN 0.443 nan 8.280 nan 0.000 0.558 179 I N 1.911 122.412 120.570 -0.116 0.000 2.162 179 I HA 0.017 4.177 4.170 -0.017 0.000 0.238 179 I C -0.270 175.824 176.117 -0.038 0.000 1.076 179 I CA 1.111 62.383 61.300 -0.046 0.000 1.353 179 I CB -1.674 36.277 38.000 -0.080 0.000 1.063 179 I HN 0.003 nan 8.210 nan 0.000 0.408 180 P HA -0.076 nan 4.420 nan 0.000 0.218 180 P C 2.224 179.460 177.300 -0.107 0.000 1.149 180 P CA 0.979 63.991 63.100 -0.147 0.000 0.817 180 P CB 0.099 31.669 31.700 -0.218 0.000 0.785 181 V N -0.093 119.788 119.914 -0.056 0.000 2.295 181 V HA -0.179 3.930 4.120 -0.017 0.000 0.246 181 V C 2.562 178.698 176.094 0.070 0.000 1.049 181 V CA 2.556 64.857 62.300 0.001 0.000 1.024 181 V CB -1.825 30.037 31.823 0.064 0.000 0.648 181 V HN 0.174 nan 8.190 nan 0.000 0.447 182 G N -0.225 108.652 108.800 0.127 0.000 2.421 182 G HA2 -0.213 3.737 3.960 -0.017 0.000 0.216 182 G HA3 -0.213 3.737 3.960 -0.017 0.000 0.216 182 G C 1.643 176.660 174.900 0.196 0.000 1.171 182 G CA 0.609 45.838 45.100 0.214 0.000 0.775 182 G HN 0.351 nan 8.290 nan 0.000 0.543 183 K N 0.329 120.819 120.400 0.151 0.000 2.044 183 K HA -0.016 4.294 4.320 -0.017 0.000 0.210 183 K C 2.494 179.217 176.600 0.205 0.000 1.049 183 K CA 0.786 57.151 56.287 0.130 0.000 0.927 183 K CB -0.708 31.717 32.500 -0.125 0.000 0.713 183 K HN 0.345 nan 8.250 nan 0.000 0.443 184 L N 0.331 121.560 121.223 0.011 0.000 2.201 184 L HA -0.172 4.158 4.340 -0.017 0.000 0.212 184 L C 2.557 179.513 176.870 0.142 0.000 1.105 184 L CA 0.560 55.353 54.840 -0.077 0.000 0.775 184 L CB -0.368 41.553 42.059 -0.230 0.000 0.913 184 L HN 0.181 nan 8.230 nan 0.000 0.440 185 C N -0.235 119.195 119.300 0.217 0.000 2.435 185 C HA -0.110 4.339 4.460 -0.017 0.000 0.279 185 C C 2.635 177.809 174.990 0.306 0.000 1.321 185 C CA 0.377 59.610 59.018 0.358 0.000 1.752 185 C CB -0.694 27.249 27.740 0.338 0.000 1.959 185 C HN 0.448 nan 8.230 nan 0.000 0.500 186 L N -1.187 120.179 121.223 0.239 0.000 2.217 186 L HA -0.097 4.233 4.340 -0.017 0.000 0.211 186 L C 2.399 179.386 176.870 0.195 0.000 1.107 186 L CA 1.230 56.155 54.840 0.142 0.000 0.783 186 L CB -0.680 41.411 42.059 0.053 0.000 0.919 186 L HN 0.287 nan 8.230 nan 0.000 0.442 187 Y N 0.758 121.139 120.300 0.135 0.000 2.165 187 Y HA -0.263 4.277 4.550 -0.017 0.000 0.286 187 Y C 2.822 178.702 175.900 -0.033 0.000 1.155 187 Y CA 1.931 60.084 58.100 0.088 0.000 1.164 187 Y CB -0.652 37.853 38.460 0.075 0.000 0.978 187 Y HN 0.113 nan 8.280 nan 0.000 0.513 188 T N -0.788 113.818 114.554 0.086 0.000 2.852 188 T HA -0.045 4.295 4.350 -0.017 0.000 0.256 188 T C 2.191 176.836 174.700 -0.092 0.000 1.038 188 T CA 1.085 63.083 62.100 -0.170 0.000 1.141 188 T CB -0.603 67.856 68.868 -0.683 0.000 0.869 188 T HN 0.352 nan 8.240 nan 0.000 0.439 189 A N 0.434 123.277 122.820 0.038 0.000 1.933 189 A HA -0.103 4.207 4.320 -0.017 0.000 0.218 189 A C 2.566 180.142 177.584 -0.013 0.000 1.175 189 A CA 1.511 53.590 52.037 0.071 0.000 0.628 189 A CB -1.114 17.934 19.000 0.080 0.000 0.814 189 A HN 0.635 nan 8.150 nan 0.000 0.444 190 C N -2.185 117.082 119.300 -0.054 0.000 2.524 190 C HA 0.457 4.906 4.460 -0.017 0.000 0.284 190 C C 2.755 177.687 174.990 -0.098 0.000 1.346 190 C CA 0.561 59.512 59.018 -0.111 0.000 1.739 190 C CB -0.568 27.047 27.740 -0.208 0.000 2.119 190 C HN 0.675 nan 8.230 nan 0.000 0.501 191 A N -0.555 122.213 122.820 -0.088 0.000 2.431 191 A HA 0.509 4.818 4.320 -0.017 0.000 0.239 191 A C 1.467 179.031 177.584 -0.033 0.000 1.230 191 A CA 0.930 52.920 52.037 -0.078 0.000 0.928 191 A CB -0.553 18.373 19.000 -0.124 0.000 1.006 191 A HN 1.163 nan 8.150 nan 0.000 0.520 192 G N 0.197 108.995 108.800 -0.003 0.000 2.221 192 G HA2 -0.232 3.718 3.960 -0.017 0.000 0.265 192 G HA3 -0.232 3.718 3.960 -0.017 0.000 0.265 192 G C 0.065 174.999 174.900 0.057 0.000 1.041 192 G CA 0.417 45.554 45.100 0.062 0.000 0.807 192 G HN 0.500 nan 8.290 nan 0.000 0.502 193 I N 0.188 120.754 120.570 -0.006 0.000 2.529 193 I HA 0.180 4.340 4.170 -0.017 0.000 0.284 193 I C 1.366 177.372 176.117 -0.185 0.000 1.082 193 I CA -0.648 60.638 61.300 -0.024 0.000 1.406 193 I CB 0.633 38.686 38.000 0.088 0.000 1.405 193 I HN 0.101 nan 8.210 nan 0.000 0.548 194 R N 7.345 127.722 120.500 -0.205 0.000 2.473 194 R HA -0.002 4.328 4.340 -0.017 0.000 0.315 194 R C -1.593 174.398 176.300 -0.514 0.000 0.972 194 R CA -0.961 54.859 56.100 -0.465 0.000 1.047 194 R CB 0.016 30.181 30.300 -0.224 0.000 0.932 194 R HN 0.403 nan 8.270 nan 0.000 0.411 195 P HA -0.239 nan 4.420 nan 0.000 0.216 195 P C 0.414 177.561 177.300 -0.255 0.000 1.157 195 P CA 1.547 64.341 63.100 -0.509 0.000 0.880 195 P CB 0.109 31.438 31.700 -0.618 0.000 0.791 196 D N -1.286 118.975 120.400 -0.232 0.000 2.378 196 D HA -0.151 4.479 4.640 -0.017 0.000 0.222 196 D C 1.346 177.610 176.300 -0.059 0.000 0.980 196 D CA 0.811 54.763 54.000 -0.080 0.000 0.907 196 D CB -0.631 40.145 40.800 -0.040 0.000 0.899 196 D HN 0.162 nan 8.370 nan 0.000 0.527 197 R N -0.704 119.711 120.500 -0.141 0.000 2.468 197 R HA 0.286 4.616 4.340 -0.017 0.000 0.280 197 R C -0.476 175.702 176.300 -0.204 0.000 0.963 197 R CA -0.299 55.698 56.100 -0.171 0.000 1.083 197 R CB 0.381 30.553 30.300 -0.213 0.000 1.200 197 R HN 0.187 nan 8.270 nan 0.000 0.541 198 C N 1.350 120.541 119.300 -0.182 0.000 2.355 198 C HA 0.508 4.957 4.460 -0.017 0.000 0.332 198 C C -0.413 174.428 174.990 -0.248 0.000 1.255 198 C CA -0.957 57.913 59.018 -0.246 0.000 1.792 198 C CB 1.078 28.664 27.740 -0.257 0.000 2.300 198 C HN 0.273 nan 8.230 nan 0.000 0.515 199 L N 6.357 127.351 121.223 -0.381 0.000 2.427 199 L HA 0.550 4.880 4.340 -0.017 0.000 0.264 199 L C -2.707 173.862 176.870 -0.501 0.000 0.989 199 L CA -1.906 52.603 54.840 -0.550 0.000 0.865 199 L CB 1.194 42.846 42.059 -0.680 0.000 1.209 199 L HN 0.396 nan 8.230 nan 0.000 0.430 200 P HA 0.335 nan 4.420 nan 0.000 0.281 200 P C -1.199 175.818 177.300 -0.471 0.000 1.252 200 P CA -0.151 62.712 63.100 -0.394 0.000 0.778 200 P CB 1.389 32.914 31.700 -0.291 0.000 0.895 201 V N 3.615 123.274 119.914 -0.425 0.000 2.656 201 V HA 0.406 4.515 4.120 -0.017 0.000 0.307 201 V C -0.384 175.432 176.094 -0.463 0.000 1.051 201 V CA -0.525 61.494 62.300 -0.468 0.000 0.893 201 V CB 2.319 33.885 31.823 -0.429 0.000 0.999 201 V HN 0.684 nan 8.190 nan 0.000 0.426 202 C N 6.858 125.867 119.300 -0.486 0.000 2.322 202 C HA 0.642 5.091 4.460 -0.017 0.000 0.324 202 C C -0.489 174.334 174.990 -0.278 0.000 1.249 202 C CA -0.552 58.251 59.018 -0.357 0.000 1.453 202 C CB -0.272 27.297 27.740 -0.285 0.000 2.145 202 C HN 0.724 nan 8.230 nan 0.000 0.466 203 I N 5.382 125.780 120.570 -0.288 0.000 2.325 203 I HA 0.282 4.442 4.170 -0.017 0.000 0.291 203 I C 0.004 176.071 176.117 -0.083 0.000 1.019 203 I CA 0.466 61.637 61.300 -0.216 0.000 1.302 203 I CB 1.095 38.951 38.000 -0.240 0.000 1.401 203 I HN 0.696 nan 8.210 nan 0.000 0.485 204 D N 6.572 126.960 120.400 -0.020 0.000 2.441 204 D HA 0.326 4.956 4.640 -0.017 0.000 0.231 204 D C 0.371 176.701 176.300 0.049 0.000 1.073 204 D CA -0.400 53.611 54.000 0.018 0.000 0.850 204 D CB 1.233 42.043 40.800 0.016 0.000 1.062 204 D HN 0.323 nan 8.370 nan 0.000 0.524 205 V N 1.737 121.699 119.914 0.079 0.000 3.070 205 V HA 0.754 4.864 4.120 -0.017 0.000 0.345 205 V C 0.735 176.865 176.094 0.059 0.000 1.403 205 V CA 0.387 62.752 62.300 0.108 0.000 1.155 205 V CB -0.280 31.685 31.823 0.236 0.000 1.140 205 V HN 0.731 nan 8.190 nan 0.000 0.505 206 G N -0.096 108.729 108.800 0.041 0.000 2.498 206 G HA2 0.271 4.220 3.960 -0.017 0.000 0.651 206 G HA3 0.271 4.220 3.960 -0.017 0.000 0.651 206 G C -0.446 174.450 174.900 -0.006 0.000 1.284 206 G CA 0.021 45.136 45.100 0.025 0.000 0.950 206 G HN 1.364 nan 8.290 nan 0.000 0.511 207 T N -1.349 113.177 114.554 -0.047 0.000 2.932 207 T HA 0.576 4.915 4.350 -0.017 0.000 0.318 207 T C -0.627 174.006 174.700 -0.112 0.000 1.265 207 T CA 0.254 62.292 62.100 -0.103 0.000 1.036 207 T CB 1.751 70.503 68.868 -0.193 0.000 1.209 207 T HN 0.418 nan 8.240 nan 0.000 0.484 208 D N 1.881 122.217 120.400 -0.106 0.000 2.349 208 D HA 0.129 4.759 4.640 -0.017 0.000 0.214 208 D C 0.429 176.670 176.300 -0.100 0.000 1.063 208 D CA 0.064 54.011 54.000 -0.089 0.000 0.847 208 D CB 0.173 40.929 40.800 -0.073 0.000 0.933 208 D HN 0.426 nan 8.370 nan 0.000 0.513 209 N N 2.027 120.644 118.700 -0.138 0.000 2.402 209 N HA -0.038 4.692 4.740 -0.017 0.000 0.259 209 N C 1.183 176.604 175.510 -0.147 0.000 1.167 209 N CA -0.138 52.827 53.050 -0.142 0.000 0.949 209 N CB 0.388 38.766 38.487 -0.183 0.000 1.212 209 N HN -0.089 nan 8.380 nan 0.000 0.493 210 I N 2.856 123.368 120.570 -0.096 0.000 2.264 210 I HA -0.256 3.904 4.170 -0.017 0.000 0.248 210 I C 2.153 178.223 176.117 -0.078 0.000 1.111 210 I CA 0.935 62.189 61.300 -0.077 0.000 1.382 210 I CB -1.613 36.357 38.000 -0.050 0.000 1.060 210 I HN 0.553 nan 8.210 nan 0.000 0.418 211 A N 0.863 123.639 122.820 -0.073 0.000 1.902 211 A HA -0.155 4.155 4.320 -0.017 0.000 0.217 211 A C 2.399 179.937 177.584 -0.075 0.000 1.181 211 A CA 1.307 53.314 52.037 -0.049 0.000 0.623 211 A CB -0.769 18.217 19.000 -0.023 0.000 0.818 211 A HN 0.420 nan 8.150 nan 0.000 0.443 212 L N -0.714 120.394 121.223 -0.192 0.000 2.156 212 L HA -0.074 4.255 4.340 -0.017 0.000 0.208 212 L C 2.247 178.931 176.870 -0.310 0.000 1.095 212 L CA 0.586 55.201 54.840 -0.375 0.000 0.770 212 L CB -0.445 41.112 42.059 -0.837 0.000 0.914 212 L HN 0.349 nan 8.230 nan 0.000 0.439 213 L N 0.505 121.606 121.223 -0.204 0.000 2.362 213 L HA -0.166 4.164 4.340 -0.017 0.000 0.219 213 L C 2.160 179.083 176.870 0.088 0.000 1.134 213 L CA 1.113 55.961 54.840 0.013 0.000 0.807 213 L CB -0.313 41.736 42.059 -0.016 0.000 0.927 213 L HN 0.405 nan 8.230 nan 0.000 0.447 214 K N -1.617 118.793 120.400 0.017 0.000 2.387 214 K HA 0.087 4.397 4.320 -0.017 0.000 0.203 214 K C 0.115 176.722 176.600 0.011 0.000 1.030 214 K CA -0.314 55.965 56.287 -0.013 0.000 1.099 214 K CB 0.320 32.802 32.500 -0.030 0.000 0.863 214 K HN -0.117 nan 8.250 nan 0.000 0.529 215 D N 3.205 123.659 120.400 0.091 0.000 2.316 215 D HA 0.107 4.736 4.640 -0.017 0.000 0.245 215 D C -1.397 174.983 176.300 0.133 0.000 1.171 215 D CA -2.385 51.684 54.000 0.116 0.000 0.856 215 D CB 1.806 42.729 40.800 0.205 0.000 1.090 215 D HN 0.030 nan 8.370 nan 0.000 0.476 216 P HA -0.085 nan 4.420 nan 0.000 0.225 216 P C 0.762 177.970 177.300 -0.153 0.000 1.148 216 P CA 0.556 63.528 63.100 -0.214 0.000 0.779 216 P CB 0.059 31.477 31.700 -0.471 0.000 0.780 217 F N -2.271 117.746 119.950 0.111 0.000 2.727 217 F HA 0.217 4.734 4.527 -0.017 0.000 0.302 217 F C 1.577 177.502 175.800 0.209 0.000 1.097 217 F CA -1.584 56.454 58.000 0.063 0.000 1.330 217 F CB -1.238 37.673 39.000 -0.148 0.000 1.084 217 F HN -0.133 nan 8.300 nan 0.000 0.578 221 L N 0.629 121.715 121.223 -0.229 0.000 2.410 221 L HA 0.352 4.682 4.340 -0.017 0.000 0.273 221 L C -0.205 176.645 176.870 -0.033 0.000 1.152 221 L CA -0.209 54.571 54.840 -0.100 0.000 0.855 221 L CB 0.136 42.187 42.059 -0.013 0.000 1.129 221 L HN 0.471 nan 8.230 nan 0.000 0.463 222 Y N 4.239 124.591 120.300 0.088 0.000 2.623 222 Y HA 0.271 4.810 4.550 -0.017 0.000 0.341 222 Y C 0.539 176.456 175.900 0.028 0.000 1.292 222 Y CA -0.217 57.928 58.100 0.076 0.000 1.840 222 Y CB -0.299 38.188 38.460 0.045 0.000 1.865 222 Y HN 0.577 nan 8.280 nan 0.000 0.440 223 Q N -0.378 119.496 119.800 0.124 0.000 2.522 223 Q HA 0.458 4.788 4.340 -0.017 0.000 0.285 223 Q C -1.300 174.716 176.000 0.027 0.000 0.982 223 Q CA -1.480 54.365 55.803 0.070 0.000 0.805 223 Q CB 1.490 30.264 28.738 0.061 0.000 1.457 223 Q HN -0.022 nan 8.270 nan 0.000 0.394 224 K N 1.265 121.670 120.400 0.009 0.000 2.276 224 K HA 0.241 4.550 4.320 -0.017 0.000 0.259 224 K C -0.087 176.503 176.600 -0.017 0.000 1.001 224 K CA -0.228 56.049 56.287 -0.016 0.000 0.927 224 K CB 0.378 32.867 32.500 -0.018 0.000 0.969 224 K HN 0.555 nan 8.250 nan 0.000 0.490 225 R N 1.582 122.058 120.500 -0.040 0.000 2.538 225 R HA -0.063 4.267 4.340 -0.017 0.000 0.282 225 R C 0.192 176.466 176.300 -0.043 0.000 1.009 225 R CA 0.141 56.210 56.100 -0.052 0.000 1.063 225 R CB 0.255 30.495 30.300 -0.100 0.000 0.945 225 R HN 0.467 nan 8.270 nan 0.000 0.414 226 D N 2.766 123.158 120.400 -0.013 0.000 2.316 226 D HA 0.040 4.670 4.640 -0.017 0.000 0.245 226 D C 0.042 176.328 176.300 -0.023 0.000 1.171 226 D CA 0.007 54.020 54.000 0.023 0.000 0.856 226 D CB 0.675 41.532 40.800 0.094 0.000 1.090 226 D HN 0.416 nan 8.370 nan 0.000 0.476 227 R N 2.094 122.577 120.500 -0.029 0.000 2.586 227 R HA 0.134 4.464 4.340 -0.017 0.000 0.336 227 R C 0.743 177.071 176.300 0.048 0.000 1.060 227 R CA -0.324 55.742 56.100 -0.057 0.000 1.079 227 R CB 0.609 30.856 30.300 -0.088 0.000 1.317 227 R HN 0.449 nan 8.270 nan 0.000 0.568 228 T N -2.722 111.891 114.554 0.099 0.000 2.852 228 T HA -0.011 4.328 4.350 -0.017 0.000 0.281 228 T C 1.220 176.028 174.700 0.181 0.000 0.993 228 T CA -0.693 61.476 62.100 0.115 0.000 0.933 228 T CB 1.336 70.259 68.868 0.092 0.000 1.187 228 T HN -0.024 nan 8.240 nan 0.000 0.559 229 Q N -0.148 119.742 119.800 0.150 0.000 2.297 229 Q HA -0.198 4.132 4.340 -0.017 0.000 0.208 229 Q C 1.944 178.051 176.000 0.177 0.000 0.981 229 Q CA 1.541 57.443 55.803 0.164 0.000 0.876 229 Q CB -0.330 28.478 28.738 0.117 0.000 0.921 229 Q HN 0.810 nan 8.270 nan 0.000 0.446 230 Q N -0.836 119.064 119.800 0.166 0.000 2.170 230 Q HA -0.187 4.142 4.340 -0.017 0.000 0.203 230 Q C 1.728 177.848 176.000 0.201 0.000 0.976 230 Q CA 1.438 57.334 55.803 0.154 0.000 0.858 230 Q CB -0.172 28.644 28.738 0.130 0.000 0.907 230 Q HN 0.485 nan 8.270 nan 0.000 0.433 231 Y N 1.817 122.199 120.300 0.137 0.000 2.133 231 Y HA -0.227 4.313 4.550 -0.017 0.000 0.287 231 Y C 1.503 177.549 175.900 0.243 0.000 1.134 231 Y CA 1.922 60.129 58.100 0.180 0.000 1.133 231 Y CB -0.178 38.400 38.460 0.197 0.000 0.987 231 Y HN 0.063 nan 8.280 nan 0.000 0.502 232 D N 0.016 120.575 120.400 0.265 0.000 2.149 232 D HA -0.181 4.449 4.640 -0.017 0.000 0.198 232 D C 1.769 178.133 176.300 0.107 0.000 0.990 232 D CA 1.812 55.945 54.000 0.222 0.000 0.839 232 D CB -0.485 40.499 40.800 0.307 0.000 0.948 232 D HN 0.527 nan 8.370 nan 0.000 0.460 233 D N -0.717 119.749 120.400 0.109 0.000 2.117 233 D HA -0.126 4.504 4.640 -0.017 0.000 0.197 233 D C 1.903 178.232 176.300 0.048 0.000 0.987 233 D CA 0.462 54.512 54.000 0.083 0.000 0.829 233 D CB -0.053 40.797 40.800 0.083 0.000 0.961 233 D HN 0.052 nan 8.370 nan 0.000 0.460 234 L N 0.274 121.510 121.223 0.021 0.000 2.046 234 L HA -0.102 4.228 4.340 -0.017 0.000 0.208 234 L C 1.937 178.791 176.870 -0.025 0.000 1.077 234 L CA 1.350 56.190 54.840 0.000 0.000 0.747 234 L CB -0.416 41.639 42.059 -0.007 0.000 0.896 234 L HN 0.151 nan 8.230 nan 0.000 0.432 235 I N -0.408 120.089 120.570 -0.122 0.000 2.286 235 I HA -0.242 3.918 4.170 -0.017 0.000 0.248 235 I C 2.141 178.253 176.117 -0.009 0.000 1.115 235 I CA 1.137 62.359 61.300 -0.130 0.000 1.392 235 I CB -1.490 36.246 38.000 -0.439 0.000 1.065 235 I HN 0.301 nan 8.210 nan 0.000 0.418 236 D N 0.674 121.106 120.400 0.053 0.000 2.097 236 D HA -0.221 4.409 4.640 -0.017 0.000 0.195 236 D C 2.127 178.437 176.300 0.017 0.000 0.989 236 D CA 1.259 55.321 54.000 0.104 0.000 0.827 236 D CB -0.129 40.762 40.800 0.153 0.000 0.966 236 D HN 0.433 nan 8.370 nan 0.000 0.456 237 E N -0.679 119.538 120.200 0.029 0.000 2.085 237 E HA -0.167 4.172 4.350 -0.017 0.000 0.194 237 E C 0.963 177.556 176.600 -0.010 0.000 0.994 237 E CA 0.184 56.592 56.400 0.013 0.000 0.801 237 E CB -0.101 29.616 29.700 0.028 0.000 0.743 237 E HN 0.153 nan 8.360 nan 0.000 0.453 241 A N 2.045 124.743 122.820 -0.203 0.000 1.898 241 A HA -0.040 4.270 4.320 -0.017 0.000 0.216 241 A C 1.898 179.353 177.584 -0.214 0.000 1.181 241 A CA 1.270 53.209 52.037 -0.163 0.000 0.620 241 A CB -0.384 18.555 19.000 -0.102 0.000 0.819 241 A HN 0.301 nan 8.150 nan 0.000 0.442 242 I N 0.919 121.273 120.570 -0.361 0.000 2.179 242 I HA -0.199 3.961 4.170 -0.017 0.000 0.242 242 I C 2.808 178.831 176.117 -0.157 0.000 1.088 242 I CA 2.337 63.464 61.300 -0.290 0.000 1.357 242 I CB -1.578 36.075 38.000 -0.578 0.000 1.051 242 I HN 0.568 nan 8.210 nan 0.000 0.409 243 T N -2.242 112.187 114.554 -0.210 0.000 2.904 243 T HA -0.114 4.226 4.350 -0.017 0.000 0.267 243 T C 1.552 176.232 174.700 -0.033 0.000 1.059 243 T CA 0.975 63.036 62.100 -0.065 0.000 1.137 243 T CB -0.288 68.595 68.868 0.025 0.000 0.879 243 T HN 0.146 nan 8.240 nan 0.000 0.467 244 D N 1.320 121.677 120.400 -0.072 0.000 2.117 244 D HA -0.050 4.580 4.640 -0.017 0.000 0.197 244 D C 2.249 178.488 176.300 -0.102 0.000 0.987 244 D CA 0.991 54.952 54.000 -0.065 0.000 0.829 244 D CB -0.241 40.518 40.800 -0.068 0.000 0.961 244 D HN 0.476 nan 8.370 nan 0.000 0.460 245 R N -0.879 119.507 120.500 -0.191 0.000 2.080 245 R HA -0.038 4.292 4.340 -0.017 0.000 0.222 245 R C 1.617 177.710 176.300 -0.346 0.000 1.107 245 R CA 0.794 56.687 56.100 -0.345 0.000 0.980 245 R CB -0.028 29.907 30.300 -0.608 0.000 0.879 245 R HN 0.240 nan 8.270 nan 0.000 0.439 246 Y N -0.694 119.601 120.300 -0.008 0.000 2.458 246 Y HA 0.360 4.899 4.550 -0.018 0.000 0.254 246 Y C 0.600 176.520 175.900 0.033 0.000 1.120 246 Y CA 0.068 58.183 58.100 0.025 0.000 1.282 246 Y CB 1.502 39.967 38.460 0.009 0.000 1.109 246 Y HN 0.332 nan 8.280 nan 0.000 0.526 247 G N 0.372 109.249 108.800 0.129 0.000 2.528 247 G HA2 -0.143 3.807 3.960 -0.017 0.000 0.681 247 G HA3 -0.143 3.807 3.960 -0.017 0.000 0.681 247 G C -0.288 174.653 174.900 0.068 0.000 1.340 247 G CA -0.647 44.508 45.100 0.091 0.000 0.855 247 G HN 0.055 nan 8.290 nan 0.000 0.649 248 R N 0.988 121.517 120.500 0.049 0.000 2.152 248 R HA -0.076 4.253 4.340 -0.017 0.000 0.232 248 R C 2.164 178.486 176.300 0.036 0.000 1.117 248 R CA 2.407 58.541 56.100 0.057 0.000 0.981 248 R CB -0.192 30.112 30.300 0.008 0.000 0.870 248 R HN 0.693 nan 8.270 nan 0.000 0.451 249 N N -1.392 117.312 118.700 0.008 0.000 2.314 249 N HA -0.008 4.722 4.740 -0.017 0.000 0.200 249 N C -0.732 174.791 175.510 0.022 0.000 1.135 249 N CA -0.014 53.028 53.050 -0.013 0.000 0.835 249 N CB -0.081 38.391 38.487 -0.026 0.000 0.989 249 N HN -0.125 nan 8.380 nan 0.000 0.478 250 T N 1.492 116.066 114.554 0.033 0.000 2.902 250 T HA -0.013 4.327 4.350 -0.017 0.000 0.301 250 T C 0.252 174.963 174.700 0.019 0.000 1.012 250 T CA -0.314 61.794 62.100 0.014 0.000 1.151 250 T CB 0.524 69.389 68.868 -0.004 0.000 0.946 250 T HN 0.272 nan 8.240 nan 0.000 0.542 251 L N 5.331 126.577 121.223 0.039 0.000 2.369 251 L HA 0.375 4.704 4.340 -0.017 0.000 0.279 251 L C -0.598 176.314 176.870 0.070 0.000 1.108 251 L CA -0.158 54.750 54.840 0.112 0.000 0.852 251 L CB 0.066 42.235 42.059 0.183 0.000 1.169 251 L HN 0.644 nan 8.230 nan 0.000 0.452 252 I N 5.567 126.190 120.570 0.088 0.000 2.390 252 I HA 0.216 4.376 4.170 -0.017 0.000 0.283 252 I C -0.107 176.028 176.117 0.029 0.000 1.016 252 I CA -0.234 61.073 61.300 0.011 0.000 1.151 252 I CB 1.637 39.614 38.000 -0.038 0.000 1.293 252 I HN 0.586 nan 8.210 nan 0.000 0.458 253 Q N 6.335 126.061 119.800 -0.124 0.000 2.360 253 Q HA 0.375 4.705 4.340 -0.017 0.000 0.254 253 Q C -1.287 174.550 176.000 -0.271 0.000 0.975 253 Q CA -0.672 54.890 55.803 -0.402 0.000 0.912 253 Q CB 0.804 29.307 28.738 -0.391 0.000 1.212 253 Q HN 0.407 nan 8.270 nan 0.000 0.452 254 F N 2.791 122.502 119.950 -0.399 0.000 2.456 254 F HA 0.247 4.764 4.527 -0.017 0.000 0.358 254 F C 0.387 176.105 175.800 -0.138 0.000 1.095 254 F CA -0.125 57.741 58.000 -0.224 0.000 1.216 254 F CB 1.143 39.941 39.000 -0.337 0.000 1.125 254 F HN 0.550 nan 8.300 nan 0.000 0.549 255 E N 1.776 122.069 120.200 0.156 0.000 2.275 255 E HA 0.331 4.670 4.350 -0.017 0.000 0.270 255 E C -1.178 175.522 176.600 0.167 0.000 0.882 255 E CA -0.531 55.922 56.400 0.088 0.000 0.758 255 E CB 0.937 30.600 29.700 -0.062 0.000 1.195 255 E HN 0.480 nan 8.360 nan 0.000 0.419 256 D N 2.306 122.775 120.400 0.115 0.000 2.723 256 D HA -0.221 4.409 4.640 -0.017 0.000 0.236 256 D C -0.910 175.422 176.300 0.052 0.000 1.138 256 D CA 0.928 54.959 54.000 0.051 0.000 0.676 256 D CB -1.348 39.426 40.800 -0.043 0.000 1.069 256 D HN 0.224 nan 8.370 nan 0.000 0.430 257 F N 0.527 120.496 119.950 0.032 0.000 2.378 257 F HA 0.554 5.071 4.527 -0.016 0.000 0.325 257 F C 1.908 177.726 175.800 0.030 0.000 1.097 257 F CA 0.019 58.072 58.000 0.089 0.000 1.079 257 F CB 0.835 39.964 39.000 0.216 0.000 1.240 257 F HN -0.043 nan 8.300 nan 0.000 0.519 258 G N 1.229 110.144 108.800 0.190 0.000 2.594 258 G HA2 -0.042 3.907 3.960 -0.017 0.000 0.243 258 G HA3 -0.042 3.907 3.960 -0.017 0.000 0.243 258 G C 0.937 175.905 174.900 0.114 0.000 1.229 258 G CA -0.378 44.782 45.100 0.100 0.000 0.843 258 G HN 0.739 nan 8.290 nan 0.000 0.578 259 N N 0.076 118.832 118.700 0.093 0.000 2.037 259 N HA -0.256 4.473 4.740 -0.017 0.000 0.196 259 N C 1.776 177.411 175.510 0.207 0.000 1.034 259 N CA 2.096 55.230 53.050 0.140 0.000 0.861 259 N CB -0.343 38.228 38.487 0.141 0.000 1.039 259 N HN 0.739 nan 8.380 nan 0.000 0.427 260 H N 0.543 119.652 119.070 0.066 0.000 2.270 260 H HA 0.045 4.592 4.556 -0.017 0.000 0.299 260 H C 1.766 177.075 175.328 -0.031 0.000 1.077 260 H CA 2.503 58.573 56.048 0.036 0.000 1.294 260 H CB -0.412 29.345 29.762 -0.008 0.000 1.371 260 H HN 0.447 nan 8.280 nan 0.000 0.491 261 N N -0.266 118.410 118.700 -0.040 0.000 2.244 261 N HA -0.113 4.616 4.740 -0.017 0.000 0.183 261 N C 1.984 177.261 175.510 -0.390 0.000 1.016 261 N CA 0.580 53.409 53.050 -0.368 0.000 0.866 261 N CB -0.064 38.365 38.487 -0.098 0.000 0.980 261 N HN 0.412 nan 8.380 nan 0.000 0.430 262 A N 1.093 123.838 122.820 -0.125 0.000 1.865 262 A HA -0.155 4.155 4.320 -0.017 0.000 0.217 262 A C 1.802 179.158 177.584 -0.381 0.000 1.191 262 A CA 1.311 53.214 52.037 -0.224 0.000 0.623 262 A CB -0.924 17.910 19.000 -0.276 0.000 0.826 262 A HN 0.209 nan 8.150 nan 0.000 0.444 263 F N 0.382 120.160 119.950 -0.286 0.000 2.084 263 F HA -0.153 4.363 4.527 -0.018 0.000 0.296 263 F C 2.662 178.318 175.800 -0.239 0.000 1.111 263 F CA 1.788 59.584 58.000 -0.340 0.000 1.224 263 F CB -0.330 38.320 39.000 -0.583 0.000 0.991 263 F HN 0.285 nan 8.300 nan 0.000 0.471 264 R N -0.077 120.362 120.500 -0.101 0.000 2.152 264 R HA -0.154 4.176 4.340 -0.017 0.000 0.232 264 R C 1.993 178.223 176.300 -0.117 0.000 1.117 264 R CA 1.650 57.669 56.100 -0.135 0.000 0.981 264 R CB -1.385 28.765 30.300 -0.250 0.000 0.870 264 R HN 0.293 nan 8.270 nan 0.000 0.451 265 F N 0.981 120.786 119.950 -0.242 0.000 2.293 265 F HA -0.007 4.509 4.527 -0.018 0.000 0.297 265 F C 2.442 177.988 175.800 -0.423 0.000 1.089 265 F CA 0.096 57.859 58.000 -0.395 0.000 1.377 265 F CB 0.032 38.787 39.000 -0.409 0.000 1.051 265 F HN -0.024 nan 8.300 nan 0.000 0.511 266 L N 0.648 121.761 121.223 -0.182 0.000 1.994 266 L HA -0.242 4.088 4.340 -0.017 0.000 0.208 266 L C 2.726 179.577 176.870 -0.032 0.000 1.071 266 L CA 1.525 56.270 54.840 -0.158 0.000 0.745 266 L CB -0.420 41.543 42.059 -0.160 0.000 0.892 266 L HN 0.107 nan 8.230 nan 0.000 0.431 267 R N 0.288 120.788 120.500 0.001 0.000 2.081 267 R HA -0.256 4.074 4.340 -0.017 0.000 0.235 267 R C 2.390 178.678 176.300 -0.021 0.000 1.131 267 R CA 1.988 58.110 56.100 0.037 0.000 0.960 267 R CB -0.215 30.139 30.300 0.090 0.000 0.856 267 R HN 0.280 nan 8.270 nan 0.000 0.436 268 K N -0.655 119.674 120.400 -0.118 0.000 2.097 268 K HA -0.158 4.151 4.320 -0.017 0.000 0.205 268 K C 1.276 177.775 176.600 -0.168 0.000 1.050 268 K CA 1.506 57.656 56.287 -0.229 0.000 0.938 268 K CB -0.002 32.228 32.500 -0.450 0.000 0.718 268 K HN 0.363 nan 8.250 nan 0.000 0.442 269 Y N 0.120 120.455 120.300 0.058 0.000 2.524 269 Y HA 0.082 4.621 4.550 -0.018 0.000 0.270 269 Y C 2.120 178.104 175.900 0.141 0.000 1.094 269 Y CA -0.102 58.076 58.100 0.130 0.000 1.276 269 Y CB 0.192 38.730 38.460 0.130 0.000 1.130 269 Y HN 0.034 nan 8.280 nan 0.000 0.536 270 R N 0.845 121.485 120.500 0.233 0.000 2.185 270 R HA -0.177 4.153 4.340 -0.017 0.000 0.247 270 R C 0.848 177.278 176.300 0.216 0.000 1.159 270 R CA 1.848 58.084 56.100 0.228 0.000 0.988 270 R CB -0.317 30.083 30.300 0.167 0.000 0.871 270 R HN 0.249 nan 8.270 nan 0.000 0.458 271 E N 0.490 120.736 120.200 0.076 0.000 2.452 271 E HA 0.058 4.398 4.350 -0.017 0.000 0.197 271 E C 1.096 177.538 176.600 -0.264 0.000 1.022 271 E CA 0.438 56.726 56.400 -0.186 0.000 0.890 271 E CB 0.513 30.121 29.700 -0.153 0.000 0.918 271 E HN 0.465 nan 8.360 nan 0.000 0.496 272 K N -0.725 119.678 120.400 0.005 0.000 2.335 272 K HA 0.134 4.444 4.320 -0.017 0.000 0.195 272 K C 0.157 176.634 176.600 -0.205 0.000 1.058 272 K CA 0.411 56.614 56.287 -0.140 0.000 0.988 272 K CB 0.722 33.038 32.500 -0.308 0.000 0.880 272 K HN -0.035 nan 8.250 nan 0.000 0.513 273 Y N -1.487 118.984 120.300 0.285 0.000 2.693 273 Y HA 0.272 4.812 4.550 -0.017 0.000 0.331 273 Y C -0.461 175.498 175.900 0.098 0.000 1.092 273 Y CA -1.416 56.754 58.100 0.115 0.000 1.131 273 Y CB 1.186 39.655 38.460 0.014 0.000 1.318 273 Y HN -0.204 nan 8.280 nan 0.000 0.510 274 C N 2.072 121.480 119.300 0.180 0.000 2.158 274 C HA 0.656 5.106 4.460 -0.017 0.000 0.350 274 C C -0.045 175.082 174.990 0.228 0.000 1.064 274 C CA 0.206 59.294 59.018 0.117 0.000 1.507 274 C CB -2.056 25.706 27.740 0.037 0.000 1.934 274 C HN 0.698 nan 8.230 nan 0.000 0.479 275 T N 4.441 119.177 114.554 0.304 0.000 2.864 275 T HA 0.826 5.165 4.350 -0.017 0.000 0.299 275 T C -1.123 173.836 174.700 0.431 0.000 1.166 275 T CA -0.347 61.950 62.100 0.329 0.000 1.007 275 T CB 1.337 70.355 68.868 0.249 0.000 1.219 275 T HN 0.930 nan 8.240 nan 0.000 0.506 276 F N 1.147 121.223 119.950 0.210 0.000 2.713 276 F HA 0.645 5.163 4.527 -0.015 0.000 0.311 276 F C -1.486 174.388 175.800 0.123 0.000 1.141 276 F CA -1.150 56.957 58.000 0.179 0.000 0.939 276 F CB 1.339 40.559 39.000 0.366 0.000 1.325 276 F HN 0.471 nan 8.300 nan 0.000 0.453 277 N N 1.945 120.647 118.700 0.004 0.000 2.446 277 N HA 0.145 4.875 4.740 -0.017 0.000 0.265 277 N C -0.241 175.255 175.510 -0.023 0.000 0.975 277 N CA -0.138 52.829 53.050 -0.139 0.000 0.928 277 N CB 1.649 40.025 38.487 -0.185 0.000 1.160 277 N HN 0.959 nan 8.380 nan 0.000 0.495 278 D N 2.245 122.600 120.400 -0.075 0.000 2.178 278 D HA -0.107 4.522 4.640 -0.017 0.000 0.201 278 D C 0.612 176.964 176.300 0.086 0.000 0.980 278 D CA 1.350 55.435 54.000 0.142 0.000 0.842 278 D CB 0.411 41.233 40.800 0.037 0.000 0.948 278 D HN 0.551 nan 8.370 nan 0.000 0.472 279 D N -0.770 119.628 120.400 -0.002 0.000 2.289 279 D HA 0.004 4.634 4.640 -0.017 0.000 0.207 279 D C 1.989 178.240 176.300 -0.083 0.000 0.966 279 D CA 0.378 54.364 54.000 -0.024 0.000 0.868 279 D CB 0.588 41.364 40.800 -0.039 0.000 0.943 279 D HN 0.391 nan 8.370 nan 0.000 0.514 280 I N 0.253 120.732 120.570 -0.152 0.000 2.685 280 I HA -0.113 4.047 4.170 -0.017 0.000 0.251 280 I C 2.165 178.176 176.117 -0.177 0.000 1.102 280 I CA 0.492 61.666 61.300 -0.210 0.000 1.442 280 I CB 0.109 37.887 38.000 -0.370 0.000 1.194 280 I HN -0.210 nan 8.210 nan 0.000 0.448 281 Q N 0.602 120.250 119.800 -0.253 0.000 2.259 281 Q HA 0.083 4.413 4.340 -0.017 0.000 0.201 281 Q C 2.252 178.010 176.000 -0.403 0.000 0.938 281 Q CA 1.067 56.538 55.803 -0.554 0.000 0.872 281 Q CB -0.149 27.863 28.738 -1.211 0.000 0.971 281 Q HN 0.522 nan 8.270 nan 0.000 0.494 282 G N 0.529 109.300 108.800 -0.048 0.000 2.433 282 G HA2 -0.241 3.708 3.960 -0.017 0.000 0.216 282 G HA3 -0.241 3.708 3.960 -0.017 0.000 0.216 282 G C 1.410 176.420 174.900 0.182 0.000 1.186 282 G CA 1.405 46.648 45.100 0.240 0.000 0.779 282 G HN 0.234 nan 8.290 nan 0.000 0.543 283 T N 1.663 116.292 114.554 0.125 0.000 2.788 283 T HA 0.041 4.381 4.350 -0.017 0.000 0.268 283 T C 2.796 177.563 174.700 0.112 0.000 1.044 283 T CA 1.424 63.593 62.100 0.115 0.000 1.139 283 T CB -0.351 68.566 68.868 0.082 0.000 0.867 283 T HN 0.378 nan 8.240 nan 0.000 0.454 284 A N 1.610 124.469 122.820 0.064 0.000 1.883 284 A HA 0.054 4.364 4.320 -0.017 0.000 0.217 284 A C 2.657 180.321 177.584 0.132 0.000 1.186 284 A CA 2.003 54.088 52.037 0.080 0.000 0.624 284 A CB -1.192 17.814 19.000 0.010 0.000 0.822 284 A HN 0.516 nan 8.150 nan 0.000 0.444 285 A N -1.006 121.903 122.820 0.147 0.000 1.902 285 A HA -0.004 4.305 4.320 -0.017 0.000 0.217 285 A C 2.336 180.034 177.584 0.190 0.000 1.181 285 A CA 1.774 53.928 52.037 0.195 0.000 0.623 285 A CB -1.045 18.125 19.000 0.285 0.000 0.818 285 A HN 0.760 nan 8.150 nan 0.000 0.443 286 V N -0.354 119.671 119.914 0.185 0.000 2.515 286 V HA -0.098 4.012 4.120 -0.017 0.000 0.250 286 V C 2.755 179.016 176.094 0.280 0.000 1.058 286 V CA 2.026 64.434 62.300 0.180 0.000 1.064 286 V CB -0.609 31.257 31.823 0.072 0.000 0.675 286 V HN 0.595 nan 8.190 nan 0.000 0.461 287 A N -0.121 122.856 122.820 0.260 0.000 1.877 287 A HA -0.172 4.137 4.320 -0.017 0.000 0.216 287 A C 2.120 179.919 177.584 0.358 0.000 1.186 287 A CA 2.046 54.304 52.037 0.367 0.000 0.620 287 A CB -0.772 18.428 19.000 0.334 0.000 0.822 287 A HN 0.543 nan 8.150 nan 0.000 0.443 288 L N -0.030 121.337 121.223 0.241 0.000 2.042 288 L HA -0.106 4.223 4.340 -0.017 0.000 0.210 288 L C 2.624 179.584 176.870 0.149 0.000 1.076 288 L CA 2.236 57.178 54.840 0.170 0.000 0.749 288 L CB -0.900 41.242 42.059 0.138 0.000 0.893 288 L HN 0.360 nan 8.230 nan 0.000 0.432 289 A N -0.507 122.420 122.820 0.178 0.000 1.908 289 A HA -0.114 4.196 4.320 -0.017 0.000 0.218 289 A C 2.357 179.951 177.584 0.016 0.000 1.181 289 A CA 1.707 53.818 52.037 0.123 0.000 0.627 289 A CB -1.598 17.519 19.000 0.196 0.000 0.818 289 A HN 0.540 nan 8.150 nan 0.000 0.445 290 G N -0.682 108.156 108.800 0.063 0.000 2.408 290 G HA2 -0.056 3.894 3.960 -0.017 0.000 0.217 290 G HA3 -0.056 3.894 3.960 -0.017 0.000 0.217 290 G C 1.358 176.326 174.900 0.113 0.000 1.150 290 G CA 1.070 46.072 45.100 -0.163 0.000 0.776 290 G HN 0.344 nan 8.290 nan 0.000 0.542 291 L N -0.052 121.262 121.223 0.152 0.000 2.093 291 L HA 0.100 4.430 4.340 -0.017 0.000 0.208 291 L C 2.655 179.510 176.870 -0.026 0.000 1.085 291 L CA 0.824 55.651 54.840 -0.022 0.000 0.755 291 L CB -0.715 41.297 42.059 -0.078 0.000 0.904 291 L HN 0.085 nan 8.230 nan 0.000 0.435 292 L N -0.886 120.337 121.223 0.001 0.000 2.141 292 L HA -0.065 4.265 4.340 -0.017 0.000 0.209 292 L C 2.532 179.396 176.870 -0.009 0.000 1.094 292 L CA 1.764 56.606 54.840 0.003 0.000 0.763 292 L CB -1.423 40.645 42.059 0.014 0.000 0.908 292 L HN 0.239 nan 8.230 nan 0.000 0.437 293 A N -1.006 121.789 122.820 -0.041 0.000 1.929 293 A HA -0.019 4.291 4.320 -0.017 0.000 0.216 293 A C 2.470 180.043 177.584 -0.018 0.000 1.176 293 A CA 1.372 53.376 52.037 -0.056 0.000 0.628 293 A CB -0.675 18.236 19.000 -0.148 0.000 0.816 293 A HN 0.356 nan 8.150 nan 0.000 0.444 294 A N -0.616 122.202 122.820 -0.004 0.000 1.898 294 A HA -0.173 4.136 4.320 -0.017 0.000 0.216 294 A C 2.133 179.734 177.584 0.028 0.000 1.181 294 A CA 2.017 54.067 52.037 0.022 0.000 0.620 294 A CB -0.506 18.502 19.000 0.013 0.000 0.819 294 A HN 0.539 nan 8.150 nan 0.000 0.442 295 Q N 0.082 119.898 119.800 0.027 0.000 2.226 295 Q HA -0.166 4.163 4.340 -0.017 0.000 0.204 295 Q C 1.816 177.846 176.000 0.049 0.000 0.975 295 Q CA 2.159 58.001 55.803 0.065 0.000 0.866 295 Q CB -0.320 28.471 28.738 0.087 0.000 0.915 295 Q HN 0.550 nan 8.270 nan 0.000 0.440 296 K N -0.794 119.624 120.400 0.031 0.000 2.147 296 K HA -0.084 4.225 4.320 -0.017 0.000 0.205 296 K C 1.637 178.254 176.600 0.028 0.000 1.049 296 K CA 1.367 57.669 56.287 0.025 0.000 0.936 296 K CB 0.028 32.536 32.500 0.013 0.000 0.722 296 K HN 0.310 nan 8.250 nan 0.000 0.446 297 V N -2.865 117.069 119.914 0.034 0.000 3.431 297 V HA 0.183 4.293 4.120 -0.017 0.000 0.253 297 V C 1.592 177.710 176.094 0.040 0.000 1.184 297 V CA 0.515 62.838 62.300 0.038 0.000 1.104 297 V CB -0.143 31.710 31.823 0.050 0.000 0.799 297 V HN 0.136 nan 8.190 nan 0.000 0.462 298 I N 0.496 121.092 120.570 0.043 0.000 3.265 298 I HA 0.134 4.293 4.170 -0.017 0.000 0.282 298 I C 1.277 177.412 176.117 0.030 0.000 1.207 298 I CA 0.629 61.953 61.300 0.040 0.000 1.449 298 I CB -0.051 37.978 38.000 0.049 0.000 1.121 298 I HN 0.319 nan 8.210 nan 0.000 0.442 299 S N 2.379 118.100 115.700 0.035 0.000 3.550 299 S HA -0.144 4.316 4.470 -0.017 0.000 0.372 299 S C 0.154 174.749 174.600 -0.010 0.000 0.966 299 S CA 0.642 58.853 58.200 0.019 0.000 1.229 299 S CB -1.511 61.696 63.200 0.011 0.000 0.917 299 S HN 0.348 nan 8.310 nan 0.000 0.496 300 K N 0.883 121.271 120.400 -0.020 0.000 2.270 300 K HA 0.269 4.579 4.320 -0.017 0.000 0.276 300 K C -2.499 173.967 176.600 -0.224 0.000 1.023 300 K CA -1.875 54.343 56.287 -0.115 0.000 0.955 300 K CB 0.107 32.524 32.500 -0.138 0.000 0.975 300 K HN 0.081 nan 8.250 nan 0.000 0.471 301 P HA 0.019 nan 4.420 nan 0.000 0.266 301 P C 0.906 178.033 177.300 -0.288 0.000 1.215 301 P CA -0.102 62.896 63.100 -0.170 0.000 0.763 301 P CB 0.317 31.953 31.700 -0.107 0.000 0.806 302 I N 3.994 124.436 120.570 -0.213 0.000 2.285 302 I HA -0.365 3.795 4.170 -0.017 0.000 0.253 302 I C 1.907 177.962 176.117 -0.103 0.000 1.104 302 I CA 2.279 63.484 61.300 -0.158 0.000 1.372 302 I CB -0.450 37.549 38.000 -0.001 0.000 1.057 302 I HN 0.362 nan 8.210 nan 0.000 0.431 303 S N -1.024 114.626 115.700 -0.084 0.000 2.406 303 S HA -0.095 4.364 4.470 -0.017 0.000 0.228 303 S C 1.655 176.237 174.600 -0.029 0.000 1.020 303 S CA 0.802 58.984 58.200 -0.031 0.000 0.965 303 S CB -0.556 62.631 63.200 -0.023 0.000 0.798 303 S HN 0.610 nan 8.310 nan 0.000 0.488 304 E N 0.571 120.716 120.200 -0.092 0.000 2.403 304 E HA 0.115 4.454 4.350 -0.017 0.000 0.187 304 E C -0.570 176.028 176.600 -0.003 0.000 1.073 304 E CA -0.149 56.219 56.400 -0.054 0.000 0.888 304 E CB -0.017 29.639 29.700 -0.073 0.000 1.035 304 E HN 0.711 nan 8.360 nan 0.000 0.471 305 H N 0.998 120.081 119.070 0.022 0.000 2.690 305 H HA 0.181 4.727 4.556 -0.018 0.000 0.314 305 H C -0.169 175.189 175.328 0.050 0.000 1.069 305 H CA -0.202 55.859 56.048 0.023 0.000 1.436 305 H CB 0.706 30.484 29.762 0.027 0.000 1.462 305 H HN -0.190 nan 8.280 nan 0.000 0.511 306 K N 4.445 124.952 120.400 0.177 0.000 2.579 306 K HA 0.351 4.660 4.320 -0.017 0.000 0.250 306 K C -1.671 174.985 176.600 0.094 0.000 0.952 306 K CA -0.348 56.032 56.287 0.155 0.000 0.857 306 K CB 0.583 33.145 32.500 0.103 0.000 1.123 306 K HN 0.479 nan 8.250 nan 0.000 0.433 307 I N 5.021 125.670 120.570 0.132 0.000 2.339 307 I HA 0.359 4.518 4.170 -0.017 0.000 0.290 307 I C -0.924 175.247 176.117 0.091 0.000 0.994 307 I CA -1.246 60.056 61.300 0.003 0.000 1.191 307 I CB 1.420 39.372 38.000 -0.080 0.000 1.343 307 I HN 0.425 nan 8.210 nan 0.000 0.458 308 L N 7.608 128.826 121.223 -0.009 0.000 2.313 308 L HA 0.571 4.901 4.340 -0.017 0.000 0.283 308 L C -1.324 175.623 176.870 0.128 0.000 1.013 308 L CA 0.002 54.933 54.840 0.151 0.000 0.816 308 L CB 0.902 43.000 42.059 0.065 0.000 1.236 308 L HN 0.238 nan 8.230 nan 0.000 0.419 309 F N 5.126 125.292 119.950 0.361 0.000 2.420 309 F HA 0.453 4.969 4.527 -0.018 0.000 0.342 309 F C -0.135 175.902 175.800 0.394 0.000 1.113 309 F CA -0.438 57.749 58.000 0.312 0.000 1.059 309 F CB 1.666 40.773 39.000 0.179 0.000 1.128 309 F HN 0.345 nan 8.300 nan 0.000 0.475 310 L N 4.217 125.691 121.223 0.419 0.000 2.288 310 L HA 0.757 5.087 4.340 -0.017 0.000 0.283 310 L C -0.046 176.924 176.870 0.165 0.000 1.072 310 L CA 0.265 55.171 54.840 0.111 0.000 0.862 310 L CB -0.138 41.706 42.059 -0.357 0.000 1.245 310 L HN 0.717 nan 8.230 nan 0.000 0.432 311 G N 3.511 112.445 108.800 0.223 0.000 2.525 311 G HA2 0.397 4.347 3.960 -0.017 0.000 0.685 311 G HA3 0.397 4.347 3.960 -0.017 0.000 0.685 311 G C -0.625 174.331 174.900 0.094 0.000 1.285 311 G CA -0.391 44.778 45.100 0.114 0.000 0.849 311 G HN 1.290 nan 8.290 nan 0.000 0.653 312 A N 0.378 123.204 122.820 0.011 0.000 2.843 312 A HA 0.828 5.138 4.320 -0.017 0.000 0.248 312 A C 0.947 178.492 177.584 -0.066 0.000 0.904 312 A CA 1.005 53.008 52.037 -0.056 0.000 1.091 312 A CB -0.043 18.948 19.000 -0.014 0.000 1.208 312 A HN 2.226 nan 8.150 nan 0.000 0.476 313 G N -0.626 108.152 108.800 -0.036 0.000 3.099 313 G HA2 0.414 4.363 3.960 -0.017 0.000 0.151 313 G HA3 0.414 4.363 3.960 -0.017 0.000 0.151 313 G C 0.604 175.584 174.900 0.133 0.000 1.265 313 G CA 0.234 45.363 45.100 0.048 0.000 0.981 313 G HN 0.263 nan 8.290 nan 0.000 0.601 314 E N -0.158 120.125 120.200 0.138 0.000 2.048 314 E HA -0.241 4.099 4.350 -0.017 0.000 0.202 314 E C 2.787 179.357 176.600 -0.050 0.000 1.021 314 E CA 1.577 57.957 56.400 -0.033 0.000 0.825 314 E CB -0.259 29.329 29.700 -0.186 0.000 0.756 314 E HN 0.366 nan 8.360 nan 0.000 0.454 315 A N 1.190 123.983 122.820 -0.045 0.000 1.898 315 A HA -0.068 4.241 4.320 -0.017 0.000 0.216 315 A C 2.375 179.897 177.584 -0.103 0.000 1.181 315 A CA 1.696 53.711 52.037 -0.036 0.000 0.620 315 A CB -0.707 18.302 19.000 0.014 0.000 0.819 315 A HN 0.308 nan 8.150 nan 0.000 0.442 316 A N -0.075 122.625 122.820 -0.200 0.000 1.865 316 A HA -0.098 4.212 4.320 -0.017 0.000 0.217 316 A C 2.171 179.329 177.584 -0.710 0.000 1.191 316 A CA 1.637 53.292 52.037 -0.636 0.000 0.623 316 A CB -0.725 17.947 19.000 -0.546 0.000 0.826 316 A HN 0.470 nan 8.150 nan 0.000 0.444 317 L N -0.799 120.207 121.223 -0.362 0.000 2.141 317 L HA -0.086 4.244 4.340 -0.017 0.000 0.209 317 L C 2.786 179.577 176.870 -0.131 0.000 1.094 317 L CA 0.858 55.537 54.840 -0.269 0.000 0.763 317 L CB -0.742 41.280 42.059 -0.061 0.000 0.908 317 L HN 0.521 nan 8.230 nan 0.000 0.437 318 G N 0.531 109.288 108.800 -0.072 0.000 2.414 318 G HA2 -0.193 3.756 3.960 -0.017 0.000 0.215 318 G HA3 -0.193 3.756 3.960 -0.017 0.000 0.215 318 G C 1.569 176.452 174.900 -0.028 0.000 1.188 318 G CA 0.581 45.658 45.100 -0.037 0.000 0.783 318 G HN 0.258 nan 8.290 nan 0.000 0.537 319 I N 1.520 122.068 120.570 -0.036 0.000 2.226 319 I HA -0.164 3.996 4.170 -0.017 0.000 0.245 319 I C 3.289 179.460 176.117 0.090 0.000 1.100 319 I CA 0.947 62.298 61.300 0.086 0.000 1.374 319 I CB -0.228 37.923 38.000 0.252 0.000 1.057 319 I HN 0.241 nan 8.210 nan 0.000 0.413 320 A N 0.931 123.675 122.820 -0.127 0.000 1.902 320 A HA -0.215 4.095 4.320 -0.017 0.000 0.217 320 A C 2.132 179.765 177.584 0.082 0.000 1.181 320 A CA 1.819 53.768 52.037 -0.147 0.000 0.623 320 A CB -0.731 17.709 19.000 -0.934 0.000 0.818 320 A HN 0.435 nan 8.150 nan 0.000 0.443 321 N N -0.564 118.192 118.700 0.095 0.000 2.223 321 N HA -0.113 4.616 4.740 -0.017 0.000 0.185 321 N C 1.528 177.142 175.510 0.172 0.000 1.016 321 N CA 1.261 54.445 53.050 0.223 0.000 0.863 321 N CB -0.214 38.389 38.487 0.194 0.000 0.983 321 N HN 0.340 nan 8.380 nan 0.000 0.429 322 L N 1.316 122.618 121.223 0.132 0.000 2.131 322 L HA 0.102 4.432 4.340 -0.017 0.000 0.206 322 L C 2.102 179.052 176.870 0.132 0.000 1.087 322 L CA 0.736 55.652 54.840 0.128 0.000 0.767 322 L CB -0.322 41.807 42.059 0.117 0.000 0.917 322 L HN 0.081 nan 8.230 nan 0.000 0.441 323 I N -1.560 119.098 120.570 0.147 0.000 2.179 323 I HA -0.231 3.929 4.170 -0.017 0.000 0.242 323 I C 1.238 177.441 176.117 0.144 0.000 1.088 323 I CA 0.338 61.721 61.300 0.137 0.000 1.357 323 I CB -0.231 37.864 38.000 0.159 0.000 1.051 323 I HN -0.100 nan 8.210 nan 0.000 0.409 329 E N 0.632 120.868 120.200 0.060 0.000 2.502 329 E HA 0.008 4.348 4.350 -0.017 0.000 0.194 329 E C 0.731 177.362 176.600 0.051 0.000 1.062 329 E CA 0.887 57.320 56.400 0.055 0.000 0.867 329 E CB -0.012 29.723 29.700 0.059 0.000 0.888 329 E HN 0.584 nan 8.360 nan 0.000 0.510 330 N N -0.151 118.581 118.700 0.053 0.000 2.291 330 N HA 0.161 4.891 4.740 -0.017 0.000 0.244 330 N C 0.340 175.877 175.510 0.045 0.000 1.216 330 N CA 0.649 53.729 53.050 0.050 0.000 0.879 330 N CB 1.538 40.060 38.487 0.059 0.000 1.167 330 N HN 0.400 nan 8.380 nan 0.000 0.515 331 G N 0.336 109.160 108.800 0.041 0.000 2.981 331 G HA2 -0.227 3.723 3.960 -0.017 0.000 0.198 331 G HA3 -0.227 3.723 3.960 -0.017 0.000 0.198 331 G C -0.275 174.645 174.900 0.034 0.000 1.806 331 G CA -0.550 44.571 45.100 0.034 0.000 1.374 331 G HN 0.150 nan 8.290 nan 0.000 0.555 332 L N 2.159 123.407 121.223 0.041 0.000 2.517 332 L HA 0.468 4.798 4.340 -0.017 0.000 0.294 332 L C 1.379 178.270 176.870 0.035 0.000 1.264 332 L CA 1.273 56.137 54.840 0.039 0.000 0.839 332 L CB 0.595 42.686 42.059 0.053 0.000 1.098 332 L HN 0.579 nan 8.230 nan 0.000 0.525 333 S N 0.006 115.722 115.700 0.027 0.000 2.646 333 S HA 0.173 4.633 4.470 -0.017 0.000 0.276 333 S C 1.071 175.683 174.600 0.019 0.000 1.222 333 S CA -0.341 57.871 58.200 0.019 0.000 1.014 333 S CB 0.841 64.046 63.200 0.009 0.000 0.991 333 S HN 0.741 nan 8.310 nan 0.000 0.533 334 E N 1.410 121.618 120.200 0.013 0.000 2.097 334 E HA -0.270 4.070 4.350 -0.017 0.000 0.196 334 E C 1.897 178.485 176.600 -0.020 0.000 1.000 334 E CA 1.725 58.129 56.400 0.006 0.000 0.804 334 E CB -0.212 29.486 29.700 -0.003 0.000 0.740 334 E HN 0.820 nan 8.360 nan 0.000 0.454 335 Q N 0.204 119.987 119.800 -0.028 0.000 2.084 335 Q HA -0.216 4.114 4.340 -0.017 0.000 0.202 335 Q C 2.015 177.997 176.000 -0.031 0.000 0.978 335 Q CA 1.609 57.386 55.803 -0.044 0.000 0.844 335 Q CB 0.011 28.727 28.738 -0.038 0.000 0.898 335 Q HN 0.317 nan 8.270 nan 0.000 0.426 336 E N -0.899 119.295 120.200 -0.010 0.000 2.208 336 E HA -0.117 4.222 4.350 -0.017 0.000 0.193 336 E C 1.649 178.262 176.600 0.022 0.000 0.988 336 E CA 0.658 57.058 56.400 0.000 0.000 0.828 336 E CB 0.055 29.761 29.700 0.010 0.000 0.763 336 E HN 0.466 nan 8.360 nan 0.000 0.478 337 A N 0.632 123.475 122.820 0.038 0.000 1.930 337 A HA -0.160 4.150 4.320 -0.017 0.000 0.215 337 A C 1.930 179.578 177.584 0.107 0.000 1.176 337 A CA 0.837 52.923 52.037 0.081 0.000 0.632 337 A CB -0.230 18.826 19.000 0.093 0.000 0.819 337 A HN 0.187 nan 8.150 nan 0.000 0.445 338 Q N -0.158 119.670 119.800 0.047 0.000 2.224 338 Q HA -0.108 4.221 4.340 -0.017 0.000 0.203 338 Q C 1.491 177.559 176.000 0.112 0.000 0.970 338 Q CA 1.088 56.900 55.803 0.015 0.000 0.865 338 Q CB -0.089 28.481 28.738 -0.280 0.000 0.922 338 Q HN 0.374 nan 8.270 nan 0.000 0.445 339 K N 0.941 121.348 120.400 0.011 0.000 2.283 339 K HA -0.061 4.248 4.320 -0.017 0.000 0.202 339 K C 1.284 177.773 176.600 -0.185 0.000 1.048 339 K CA 0.892 57.048 56.287 -0.218 0.000 0.948 339 K CB 0.086 32.465 32.500 -0.202 0.000 0.742 339 K HN 0.201 nan 8.250 nan 0.000 0.458 340 K N 0.305 120.739 120.400 0.055 0.000 2.444 340 K HA 0.178 4.488 4.320 -0.017 0.000 0.193 340 K C 0.332 177.099 176.600 0.279 0.000 1.024 340 K CA 0.148 56.535 56.287 0.167 0.000 1.077 340 K CB 0.307 32.908 32.500 0.168 0.000 0.833 340 K HN 0.032 nan 8.250 nan 0.000 0.517 341 I N 0.704 121.458 120.570 0.307 0.000 2.378 341 I HA 0.241 4.401 4.170 -0.017 0.000 0.291 341 I C -0.739 175.629 176.117 0.420 0.000 0.992 341 I CA -0.874 60.687 61.300 0.435 0.000 1.154 341 I CB 0.935 39.257 38.000 0.537 0.000 1.315 341 I HN -0.051 nan 8.210 nan 0.000 0.448 345 D N 3.977 124.370 120.400 -0.012 0.000 2.539 345 D HA 0.233 4.863 4.640 -0.017 0.000 0.280 345 D C 1.017 177.230 176.300 -0.146 0.000 1.208 345 D CA -0.211 53.770 54.000 -0.032 0.000 1.088 345 D CB 0.447 41.198 40.800 -0.081 0.000 1.149 345 D HN 0.543 nan 8.370 nan 0.000 0.596 346 K N -0.969 119.299 120.400 -0.220 0.000 2.360 346 K HA -0.162 4.148 4.320 -0.017 0.000 0.201 346 K C 0.984 177.448 176.600 -0.225 0.000 1.046 346 K CA 1.177 57.312 56.287 -0.252 0.000 0.945 346 K CB -0.513 31.745 32.500 -0.403 0.000 0.750 346 K HN 0.542 nan 8.250 nan 0.000 0.464 347 Y N 0.905 121.133 120.300 -0.119 0.000 2.467 347 Y HA 0.235 4.775 4.550 -0.017 0.000 0.250 347 Y C 1.025 176.778 175.900 -0.245 0.000 1.155 347 Y CA -0.423 57.601 58.100 -0.125 0.000 1.249 347 Y CB 1.257 39.667 38.460 -0.083 0.000 1.146 347 Y HN 0.374 nan 8.280 nan 0.000 0.524 348 G N 0.776 109.303 108.800 -0.454 0.000 2.422 348 G HA2 -0.155 3.794 3.960 -0.017 0.000 0.607 348 G HA3 -0.155 3.794 3.960 -0.017 0.000 0.607 348 G C -1.448 172.936 174.900 -0.861 0.000 1.270 348 G CA -1.113 43.422 45.100 -0.942 0.000 0.992 348 G HN 0.014 nan 8.290 nan 0.000 0.499 349 L N 0.221 121.162 121.223 -0.470 0.000 2.514 349 L HA 0.406 4.735 4.340 -0.017 0.000 0.280 349 L C 0.981 177.911 176.870 0.099 0.000 1.223 349 L CA 0.030 54.917 54.840 0.079 0.000 0.864 349 L CB 0.208 42.457 42.059 0.316 0.000 1.118 349 L HN 0.480 nan 8.230 nan 0.000 0.494 350 L N 7.073 128.407 121.223 0.186 0.000 2.334 350 L HA 0.278 4.608 4.340 -0.017 0.000 0.286 350 L C -0.311 176.648 176.870 0.149 0.000 1.108 350 L CA -0.476 54.441 54.840 0.128 0.000 0.875 350 L CB -0.015 42.104 42.059 0.101 0.000 1.246 350 L HN 0.530 nan 8.230 nan 0.000 0.439 351 V N 0.393 120.385 119.914 0.130 0.000 2.769 351 V HA 0.479 4.589 4.120 -0.017 0.000 0.312 351 V C 0.121 176.258 176.094 0.071 0.000 1.061 351 V CA -1.399 60.985 62.300 0.140 0.000 0.931 351 V CB 1.889 33.828 31.823 0.193 0.000 1.010 351 V HN 0.549 nan 8.190 nan 0.000 0.433 352 K N 2.108 122.541 120.400 0.056 0.000 2.524 352 K HA 0.362 4.671 4.320 -0.017 0.000 0.279 352 K C 1.223 177.841 176.600 0.031 0.000 0.993 352 K CA 1.033 57.336 56.287 0.028 0.000 1.030 352 K CB 0.192 32.707 32.500 0.026 0.000 0.891 352 K HN 1.664 nan 8.250 nan 0.000 0.488 353 G N 2.115 110.924 108.800 0.015 0.000 2.153 353 G HA2 -0.355 3.595 3.960 -0.017 0.000 0.252 353 G HA3 -0.355 3.595 3.960 -0.017 0.000 0.252 353 G C 0.124 175.032 174.900 0.012 0.000 0.994 353 G CA 0.763 45.870 45.100 0.012 0.000 0.698 353 G HN 0.759 nan 8.290 nan 0.000 0.521 354 R N -0.940 119.570 120.500 0.017 0.000 2.707 354 R HA 0.666 4.995 4.340 -0.017 0.000 0.270 354 R C 1.492 177.786 176.300 -0.010 0.000 1.083 354 R CA 0.208 56.315 56.100 0.012 0.000 1.182 354 R CB 0.539 30.853 30.300 0.024 0.000 1.084 354 R HN 0.011 nan 8.270 nan 0.000 0.528 355 K N 1.665 122.048 120.400 -0.030 0.000 2.057 355 K HA 0.036 4.345 4.320 -0.017 0.000 0.206 355 K C 0.327 176.874 176.600 -0.087 0.000 1.050 355 K CA 1.505 57.756 56.287 -0.060 0.000 0.935 355 K CB -0.471 31.980 32.500 -0.080 0.000 0.715 355 K HN 0.714 nan 8.250 nan 0.000 0.439 356 A N 1.886 124.646 122.820 -0.101 0.000 2.498 356 A HA 0.113 4.422 4.320 -0.017 0.000 0.239 356 A C -0.467 177.118 177.584 0.001 0.000 1.068 356 A CA -0.131 51.843 52.037 -0.104 0.000 0.766 356 A CB -0.046 18.958 19.000 0.006 0.000 1.003 356 A HN 0.350 nan 8.150 nan 0.000 0.497 357 K N 0.356 120.768 120.400 0.021 0.000 2.455 357 K HA 0.229 4.538 4.320 -0.017 0.000 0.269 357 K C -0.737 175.891 176.600 0.047 0.000 0.972 357 K CA 0.828 57.135 56.287 0.033 0.000 0.938 357 K CB 0.239 32.765 32.500 0.043 0.000 0.931 357 K HN 0.574 nan 8.250 nan 0.000 0.507 358 I N 2.390 122.975 120.570 0.024 0.000 2.529 358 I HA 0.044 4.204 4.170 -0.017 0.000 0.284 358 I C -0.431 175.687 176.117 0.002 0.000 1.088 358 I CA -0.981 60.328 61.300 0.015 0.000 1.062 358 I CB 1.662 39.663 38.000 0.002 0.000 1.218 358 I HN 0.721 nan 8.210 nan 0.000 0.442 359 D N 3.695 124.098 120.400 0.006 0.000 2.433 359 D HA 0.110 4.740 4.640 -0.017 0.000 0.255 359 D C 1.262 177.538 176.300 -0.041 0.000 1.226 359 D CA -0.374 53.625 54.000 -0.002 0.000 1.015 359 D CB 0.812 41.629 40.800 0.028 0.000 1.091 359 D HN 0.467 nan 8.370 nan 0.000 0.527 360 S N -0.826 114.811 115.700 -0.105 0.000 2.400 360 S HA -0.258 4.201 4.470 -0.017 0.000 0.232 360 S C 1.962 176.411 174.600 -0.252 0.000 1.025 360 S CA 0.857 58.926 58.200 -0.219 0.000 0.993 360 S CB -1.086 61.906 63.200 -0.347 0.000 0.808 360 S HN 0.581 nan 8.310 nan 0.000 0.478 361 Y N 2.061 122.268 120.300 -0.156 0.000 2.373 361 Y HA 0.086 4.625 4.550 -0.018 0.000 0.293 361 Y C 2.818 178.707 175.900 -0.018 0.000 1.129 361 Y CA 1.004 59.019 58.100 -0.141 0.000 1.226 361 Y CB -0.371 37.867 38.460 -0.371 0.000 1.000 361 Y HN 0.371 nan 8.280 nan 0.000 0.549 362 Q N -0.523 119.338 119.800 0.101 0.000 2.354 362 Q HA -0.092 4.238 4.340 -0.017 0.000 0.203 362 Q C 1.859 177.901 176.000 0.071 0.000 0.933 362 Q CA 0.248 56.126 55.803 0.124 0.000 0.901 362 Q CB 0.115 28.878 28.738 0.042 0.000 1.007 362 Q HN 0.336 nan 8.270 nan 0.000 0.495 363 E N 0.949 121.136 120.200 -0.022 0.000 2.086 363 E HA -0.203 4.137 4.350 -0.017 0.000 0.205 363 E C -0.736 175.757 176.600 -0.178 0.000 1.027 363 E CA 1.686 58.031 56.400 -0.092 0.000 0.830 363 E CB -1.317 28.320 29.700 -0.106 0.000 0.751 363 E HN 0.287 nan 8.360 nan 0.000 0.456 364 P HA -0.139 nan 4.420 nan 0.000 0.220 364 P C 0.661 177.494 177.300 -0.777 0.000 1.144 364 P CA 1.197 63.971 63.100 -0.543 0.000 0.800 364 P CB -0.153 31.111 31.700 -0.727 0.000 0.772 365 F N -2.955 116.853 119.950 -0.237 0.000 2.661 365 F HA 0.204 4.720 4.527 -0.018 0.000 0.306 365 F C 0.609 175.969 175.800 -0.734 0.000 1.094 365 F CA -0.071 57.680 58.000 -0.415 0.000 1.254 365 F CB -0.482 38.410 39.000 -0.179 0.000 1.040 365 F HN -0.377 nan 8.300 nan 0.000 0.562 366 T N 1.924 116.218 114.554 -0.434 0.000 2.738 366 T HA 0.263 4.603 4.350 -0.017 0.000 0.298 366 T C -0.105 174.327 174.700 -0.448 0.000 0.962 366 T CA -0.258 61.633 62.100 -0.348 0.000 0.972 366 T CB 0.212 69.001 68.868 -0.131 0.000 0.928 366 T HN 0.084 nan 8.240 nan 0.000 0.474 367 H N 0.880 119.826 119.070 -0.206 0.000 2.585 367 H HA 0.444 4.989 4.556 -0.018 0.000 0.338 367 H C 0.364 175.679 175.328 -0.021 0.000 1.295 367 H CA -1.084 54.825 56.048 -0.231 0.000 1.356 367 H CB 0.781 30.167 29.762 -0.626 0.000 1.736 367 H HN 0.394 nan 8.280 nan 0.000 0.629 368 S N 0.519 116.325 115.700 0.175 0.000 2.510 368 S HA 0.269 4.729 4.470 -0.017 0.000 0.279 368 S C 0.426 175.176 174.600 0.251 0.000 1.284 368 S CA -0.609 57.688 58.200 0.161 0.000 1.059 368 S CB 0.298 63.569 63.200 0.118 0.000 0.901 368 S HN 0.724 nan 8.310 nan 0.000 0.491 369 A N 5.624 128.567 122.820 0.204 0.000 2.598 369 A HA 0.246 4.556 4.320 -0.017 0.000 0.239 369 A C -1.733 175.965 177.584 0.191 0.000 1.032 369 A CA -0.558 51.606 52.037 0.211 0.000 0.760 369 A CB -0.699 18.381 19.000 0.133 0.000 0.946 369 A HN 0.539 nan 8.150 nan 0.000 0.512 370 P HA 0.207 nan 4.420 nan 0.000 0.286 370 P C 0.651 177.983 177.300 0.054 0.000 1.293 370 P CA -0.376 62.780 63.100 0.093 0.000 0.770 370 P CB 0.368 32.057 31.700 -0.017 0.000 1.206 371 E N -0.689 119.525 120.200 0.024 0.000 2.070 371 E HA -0.126 4.213 4.350 -0.017 0.000 0.197 371 E C 0.378 176.988 176.600 0.016 0.000 1.004 371 E CA 1.485 57.895 56.400 0.017 0.000 0.805 371 E CB -0.352 29.348 29.700 0.000 0.000 0.744 371 E HN 0.446 nan 8.360 nan 0.000 0.451 372 S N -0.170 115.534 115.700 0.007 0.000 2.557 372 S HA 0.506 4.966 4.470 -0.017 0.000 0.291 372 S C -0.378 174.235 174.600 0.021 0.000 1.116 372 S CA -0.953 57.254 58.200 0.012 0.000 0.992 372 S CB 1.164 64.364 63.200 -0.000 0.000 1.028 372 S HN 0.103 nan 8.310 nan 0.000 0.484 373 I N 4.387 124.982 120.570 0.042 0.000 2.379 373 I HA 0.263 4.423 4.170 -0.017 0.000 0.290 373 I C -1.724 174.439 176.117 0.077 0.000 1.063 373 I CA -1.809 59.532 61.300 0.068 0.000 1.351 373 I CB 0.490 38.535 38.000 0.075 0.000 1.410 373 I HN 0.521 nan 8.210 nan 0.000 0.505 374 P HA 0.004 nan 4.420 nan 0.000 0.268 374 P C -0.229 177.198 177.300 0.213 0.000 1.205 374 P CA 0.056 63.227 63.100 0.117 0.000 0.771 374 P CB 1.516 33.272 31.700 0.094 0.000 0.858 375 D N 1.593 122.096 120.400 0.172 0.000 2.259 375 D HA -0.047 4.583 4.640 -0.017 0.000 0.216 375 D C 0.689 177.179 176.300 0.316 0.000 0.961 375 D CA 0.996 55.118 54.000 0.203 0.000 0.878 375 D CB 0.255 41.128 40.800 0.122 0.000 1.009 375 D HN 0.507 nan 8.370 nan 0.000 0.490 376 T N -3.702 110.979 114.554 0.212 0.000 2.919 376 T HA 0.242 4.581 4.350 -0.017 0.000 0.282 376 T C 0.738 175.344 174.700 -0.157 0.000 1.020 376 T CA -0.791 61.407 62.100 0.164 0.000 0.994 376 T CB 0.686 69.605 68.868 0.086 0.000 1.180 376 T HN -0.027 nan 8.240 nan 0.000 0.566 377 F N 0.559 120.189 119.950 -0.533 0.000 2.186 377 F HA 0.095 4.611 4.527 -0.018 0.000 0.299 377 F C 2.503 178.073 175.800 -0.383 0.000 1.090 377 F CA 1.741 59.256 58.000 -0.810 0.000 1.307 377 F CB -0.268 38.412 39.000 -0.533 0.000 1.019 377 F HN 0.892 nan 8.300 nan 0.000 0.489 378 E N -0.028 120.063 120.200 -0.180 0.000 2.085 378 E HA -0.248 4.091 4.350 -0.017 0.000 0.194 378 E C 1.660 178.116 176.600 -0.240 0.000 0.994 378 E CA 1.718 58.004 56.400 -0.190 0.000 0.801 378 E CB -0.213 29.446 29.700 -0.067 0.000 0.743 378 E HN 0.405 nan 8.360 nan 0.000 0.453 379 D N 0.079 120.368 120.400 -0.184 0.000 2.178 379 D HA -0.118 4.511 4.640 -0.017 0.000 0.202 379 D C 1.795 177.967 176.300 -0.213 0.000 0.974 379 D CA 1.149 55.063 54.000 -0.144 0.000 0.841 379 D CB -0.169 40.599 40.800 -0.053 0.000 0.953 379 D HN 0.290 nan 8.370 nan 0.000 0.478 380 A N 0.698 123.323 122.820 -0.325 0.000 1.969 380 A HA -0.100 4.210 4.320 -0.017 0.000 0.218 380 A C 2.497 179.803 177.584 -0.462 0.000 1.169 380 A CA 0.893 52.708 52.037 -0.370 0.000 0.635 380 A CB -0.481 18.238 19.000 -0.468 0.000 0.810 380 A HN 0.137 nan 8.150 nan 0.000 0.445 381 V N 0.786 120.370 119.914 -0.550 0.000 2.379 381 V HA -0.190 3.920 4.120 -0.017 0.000 0.245 381 V C 2.147 178.063 176.094 -0.298 0.000 1.044 381 V CA 1.898 63.923 62.300 -0.459 0.000 1.036 381 V CB -0.813 30.735 31.823 -0.458 0.000 0.664 381 V HN 0.544 nan 8.190 nan 0.000 0.453 382 N N 0.119 118.672 118.700 -0.246 0.000 2.270 382 N HA 0.021 4.751 4.740 -0.017 0.000 0.181 382 N C 1.739 177.149 175.510 -0.166 0.000 1.016 382 N CA 1.324 54.269 53.050 -0.175 0.000 0.870 382 N CB -0.026 38.380 38.487 -0.135 0.000 0.979 382 N HN 0.447 nan 8.380 nan 0.000 0.431 383 I N 0.303 120.758 120.570 -0.192 0.000 2.480 383 I HA -0.074 4.085 4.170 -0.017 0.000 0.251 383 I C 1.795 177.767 176.117 -0.242 0.000 1.124 383 I CA 0.633 61.824 61.300 -0.183 0.000 1.444 383 I CB 0.027 37.928 38.000 -0.165 0.000 1.098 383 I HN -0.021 nan 8.210 nan 0.000 0.428 384 L N 0.085 121.112 121.223 -0.327 0.000 2.307 384 L HA 0.070 4.399 4.340 -0.017 0.000 0.211 384 L C 0.463 177.167 176.870 -0.277 0.000 1.099 384 L CA 0.233 54.822 54.840 -0.417 0.000 0.816 384 L CB -0.195 41.489 42.059 -0.626 0.000 0.952 384 L HN 0.118 nan 8.230 nan 0.000 0.455 385 K N 0.183 120.443 120.400 -0.233 0.000 3.419 385 K HA -0.143 4.166 4.320 -0.017 0.000 0.272 385 K C -2.262 174.253 176.600 -0.142 0.000 0.973 385 K CA -0.212 55.973 56.287 -0.169 0.000 0.749 385 K CB -1.434 30.991 32.500 -0.125 0.000 1.403 385 K HN 0.269 nan 8.250 nan 0.000 0.456 386 P HA -0.010 nan 4.420 nan 0.000 0.272 386 P C 0.466 177.713 177.300 -0.088 0.000 1.223 386 P CA -0.030 63.006 63.100 -0.107 0.000 0.784 386 P CB 1.352 32.976 31.700 -0.127 0.000 0.923 387 S N -0.084 115.588 115.700 -0.046 0.000 2.503 387 S HA 0.093 4.553 4.470 -0.017 0.000 0.217 387 S C 0.622 175.175 174.600 -0.078 0.000 0.999 387 S CA 0.274 58.453 58.200 -0.036 0.000 0.914 387 S CB -0.343 62.878 63.200 0.035 0.000 0.782 387 S HN 0.518 nan 8.310 nan 0.000 0.520 388 T N 2.090 116.576 114.554 -0.115 0.000 2.886 388 T HA 0.658 4.997 4.350 -0.017 0.000 0.292 388 T C -1.529 173.058 174.700 -0.188 0.000 1.012 388 T CA -0.363 61.621 62.100 -0.193 0.000 0.982 388 T CB 1.872 70.574 68.868 -0.277 0.000 1.018 388 T HN 0.112 nan 8.240 nan 0.000 0.451 389 I N 3.107 123.572 120.570 -0.175 0.000 2.418 389 I HA 0.537 4.696 4.170 -0.017 0.000 0.287 389 I C -1.176 174.969 176.117 0.047 0.000 1.008 389 I CA -0.833 60.420 61.300 -0.078 0.000 1.104 389 I CB 1.132 39.014 38.000 -0.197 0.000 1.264 389 I HN 0.613 nan 8.210 nan 0.000 0.438 390 I N 6.862 127.481 120.570 0.081 0.000 2.382 390 I HA 0.434 4.593 4.170 -0.017 0.000 0.285 390 I C 0.496 176.825 176.117 0.353 0.000 1.007 390 I CA -0.495 60.909 61.300 0.174 0.000 1.142 390 I CB 1.645 39.546 38.000 -0.164 0.000 1.289 390 I HN 0.674 nan 8.210 nan 0.000 0.453 391 G N 5.656 114.628 108.800 0.286 0.000 2.356 391 G HA2 0.475 4.425 3.960 -0.017 0.000 0.300 391 G HA3 0.475 4.425 3.960 -0.017 0.000 0.300 391 G C 0.076 174.947 174.900 -0.048 0.000 1.107 391 G CA -0.208 44.794 45.100 -0.163 0.000 0.960 391 G HN 0.548 nan 8.290 nan 0.000 0.418 392 V N 0.137 120.059 119.914 0.012 0.000 2.719 392 V HA 0.614 4.724 4.120 -0.017 0.000 0.330 392 V C 0.742 176.832 176.094 -0.006 0.000 1.224 392 V CA 0.012 62.331 62.300 0.031 0.000 1.314 392 V CB 0.213 32.108 31.823 0.120 0.000 1.416 392 V HN 0.742 nan 8.190 nan 0.000 0.651 393 A N 0.359 123.139 122.820 -0.066 0.000 2.288 393 A HA 0.624 4.934 4.320 -0.017 0.000 0.216 393 A C 2.001 179.547 177.584 -0.062 0.000 1.199 393 A CA 0.604 52.606 52.037 -0.058 0.000 0.891 393 A CB -0.159 18.796 19.000 -0.075 0.000 0.923 393 A HN 1.993 nan 8.150 nan 0.000 0.500 394 G N -0.946 107.810 108.800 -0.072 0.000 2.321 394 G HA2 -0.025 3.924 3.960 -0.017 0.000 0.287 394 G HA3 -0.025 3.924 3.960 -0.017 0.000 0.287 394 G C 0.658 175.523 174.900 -0.059 0.000 1.018 394 G CA 0.561 45.624 45.100 -0.063 0.000 0.855 394 G HN 1.598 nan 8.290 nan 0.000 0.507 395 A N -0.892 121.886 122.820 -0.069 0.000 2.589 395 A HA 0.765 5.075 4.320 -0.017 0.000 0.283 395 A C 1.645 179.200 177.584 -0.048 0.000 1.187 395 A CA 1.240 53.245 52.037 -0.052 0.000 0.957 395 A CB 0.093 19.065 19.000 -0.045 0.000 1.175 395 A HN 2.544 nan 8.150 nan 0.000 0.532 396 G N -0.042 108.724 108.800 -0.057 0.000 2.582 396 G HA2 -0.121 3.829 3.960 -0.017 0.000 0.222 396 G HA3 -0.121 3.829 3.960 -0.017 0.000 0.222 396 G C -0.454 174.412 174.900 -0.057 0.000 1.311 396 G CA -0.896 44.180 45.100 -0.040 0.000 0.915 396 G HN 0.307 nan 8.290 nan 0.000 0.528 397 R N 0.496 120.983 120.500 -0.021 0.000 4.510 397 R HA 0.143 4.473 4.340 -0.017 0.000 0.170 397 R C 1.406 177.708 176.300 0.003 0.000 1.906 397 R CA -0.036 56.060 56.100 -0.007 0.000 1.492 397 R CB -0.998 29.316 30.300 0.022 0.000 1.383 397 R HN 0.370 nan 8.270 nan 0.000 0.823 398 L N -0.205 120.987 121.223 -0.052 0.000 2.418 398 L HA 0.094 4.423 4.340 -0.017 0.000 0.218 398 L C 0.999 177.981 176.870 0.186 0.000 1.125 398 L CA 0.923 55.764 54.840 0.001 0.000 0.835 398 L CB -0.157 41.842 42.059 -0.101 0.000 0.953 398 L HN 0.304 nan 8.230 nan 0.000 0.454 399 F N 1.110 121.036 119.950 -0.039 0.000 2.605 399 F HA 0.119 4.635 4.527 -0.018 0.000 0.352 399 F C 1.185 176.993 175.800 0.013 0.000 1.236 399 F CA -0.991 57.013 58.000 0.006 0.000 1.267 399 F CB -0.186 38.830 39.000 0.026 0.000 1.632 399 F HN 0.043 nan 8.300 nan 0.000 0.639 400 T N -0.864 113.806 114.554 0.194 0.000 2.802 400 T HA 0.055 4.395 4.350 -0.017 0.000 0.305 400 T C -1.690 173.045 174.700 0.058 0.000 1.053 400 T CA -1.431 60.728 62.100 0.099 0.000 1.058 400 T CB 1.211 70.124 68.868 0.075 0.000 0.988 400 T HN 0.122 nan 8.240 nan 0.000 0.539 401 P HA -0.103 nan 4.420 nan 0.000 0.216 401 P C 1.161 178.452 177.300 -0.014 0.000 1.150 401 P CA 1.084 64.181 63.100 -0.005 0.000 0.843 401 P CB -0.002 31.693 31.700 -0.009 0.000 0.787 402 D N -1.114 119.284 120.400 -0.004 0.000 2.117 402 D HA -0.096 4.533 4.640 -0.017 0.000 0.197 402 D C 2.009 178.289 176.300 -0.033 0.000 0.987 402 D CA 0.985 54.974 54.000 -0.017 0.000 0.829 402 D CB -0.666 40.129 40.800 -0.008 0.000 0.961 402 D HN -0.004 nan 8.370 nan 0.000 0.460 403 V N 1.314 121.220 119.914 -0.014 0.000 2.358 403 V HA -0.197 3.913 4.120 -0.017 0.000 0.246 403 V C 2.501 178.535 176.094 -0.100 0.000 1.047 403 V CA 1.034 63.308 62.300 -0.043 0.000 1.035 403 V CB -0.268 31.584 31.823 0.048 0.000 0.658 403 V HN 0.189 nan 8.190 nan 0.000 0.452 404 I N -0.573 119.951 120.570 -0.076 0.000 2.252 404 I HA -0.199 3.960 4.170 -0.017 0.000 0.245 404 I C 2.738 178.801 176.117 -0.090 0.000 1.102 404 I CA 1.424 62.666 61.300 -0.097 0.000 1.385 404 I CB -0.482 37.472 38.000 -0.076 0.000 1.064 404 I HN 0.210 nan 8.210 nan 0.000 0.414 405 R N 1.147 121.605 120.500 -0.071 0.000 2.096 405 R HA -0.005 4.325 4.340 -0.017 0.000 0.235 405 R C 1.361 177.618 176.300 -0.072 0.000 1.127 405 R CA 0.852 56.914 56.100 -0.064 0.000 0.968 405 R CB -0.394 29.876 30.300 -0.049 0.000 0.861 405 R HN 0.313 nan 8.270 nan 0.000 0.440 409 S N 0.069 115.734 115.700 -0.058 0.000 2.446 409 S HA 0.128 4.587 4.470 -0.017 0.000 0.225 409 S C 1.699 176.267 174.600 -0.053 0.000 1.016 409 S CA 1.319 59.488 58.200 -0.051 0.000 0.943 409 S CB -0.409 62.760 63.200 -0.052 0.000 0.786 409 S HN 0.460 nan 8.310 nan 0.000 0.508 410 I N 1.240 121.771 120.570 -0.065 0.000 2.852 410 I HA 0.170 4.329 4.170 -0.017 0.000 0.264 410 I C 0.144 176.228 176.117 -0.055 0.000 1.179 410 I CA 0.164 61.425 61.300 -0.066 0.000 1.480 410 I CB -0.029 37.918 38.000 -0.088 0.000 1.111 410 I HN 0.253 nan 8.210 nan 0.000 0.441 411 N N 0.509 119.178 118.700 -0.052 0.000 2.240 411 N HA 0.108 4.838 4.740 -0.017 0.000 0.302 411 N C 0.448 175.941 175.510 -0.028 0.000 1.106 411 N CA -0.288 52.739 53.050 -0.039 0.000 0.778 411 N CB 2.360 40.822 38.487 -0.042 0.000 1.431 411 N HN -0.130 nan 8.380 nan 0.000 0.479 412 E N 1.034 121.223 120.200 -0.017 0.000 2.072 412 E HA -0.002 4.337 4.350 -0.017 0.000 0.190 412 E C -0.299 176.301 176.600 -0.000 0.000 0.982 412 E CA 1.507 57.902 56.400 -0.008 0.000 0.803 412 E CB 0.374 30.073 29.700 -0.002 0.000 0.755 412 E HN 0.299 nan 8.360 nan 0.000 0.453 413 R N 1.293 121.794 120.500 0.002 0.000 2.564 413 R HA 0.325 4.655 4.340 -0.017 0.000 0.282 413 R C -2.467 173.834 176.300 0.002 0.000 1.573 413 R CA -2.233 53.875 56.100 0.014 0.000 1.588 413 R CB 0.634 30.953 30.300 0.031 0.000 1.154 413 R HN 0.202 nan 8.270 nan 0.000 0.606 414 P HA 0.103 nan 4.420 nan 0.000 0.276 414 P C -0.103 177.185 177.300 -0.020 0.000 1.230 414 P CA -0.207 62.872 63.100 -0.035 0.000 0.776 414 P CB 1.386 33.052 31.700 -0.056 0.000 0.888 415 V N 5.525 125.404 119.914 -0.058 0.000 2.364 415 V HA 0.302 4.411 4.120 -0.017 0.000 0.272 415 V C 0.628 176.678 176.094 -0.072 0.000 1.036 415 V CA -0.301 61.951 62.300 -0.080 0.000 0.880 415 V CB 0.520 32.205 31.823 -0.229 0.000 0.991 415 V HN 0.399 nan 8.190 nan 0.000 0.460 416 I N 5.749 126.393 120.570 0.123 0.000 2.411 416 I HA 0.438 4.598 4.170 -0.017 0.000 0.284 416 I C -1.119 175.335 176.117 0.562 0.000 1.012 416 I CA -0.244 61.213 61.300 0.262 0.000 1.119 416 I CB 1.434 39.595 38.000 0.268 0.000 1.261 416 I HN 0.356 nan 8.210 nan 0.000 0.448 417 F N 4.790 124.827 119.950 0.145 0.000 2.402 417 F HA 0.544 5.061 4.527 -0.018 0.000 0.355 417 F C 0.492 176.365 175.800 0.121 0.000 1.123 417 F CA -1.550 56.464 58.000 0.023 0.000 1.021 417 F CB 1.862 40.877 39.000 0.025 0.000 1.160 417 F HN 0.413 nan 8.300 nan 0.000 0.451 418 A N 5.781 128.663 122.820 0.103 0.000 2.654 418 A HA 0.536 4.845 4.320 -0.017 0.000 0.345 418 A C 0.525 178.094 177.584 -0.024 0.000 1.368 418 A CA -0.303 51.758 52.037 0.040 0.000 0.895 418 A CB -0.216 18.901 19.000 0.195 0.000 1.143 418 A HN 0.839 nan 8.150 nan 0.000 0.490 419 L N 0.879 122.092 121.223 -0.017 0.000 2.446 419 L HA 0.040 4.370 4.340 -0.017 0.000 0.219 419 L C 0.957 177.807 176.870 -0.033 0.000 1.116 419 L CA 0.161 54.986 54.840 -0.023 0.000 0.844 419 L CB -0.213 41.867 42.059 0.036 0.000 0.970 419 L HN 0.516 nan 8.230 nan 0.000 0.457 420 S N 1.073 116.743 115.700 -0.050 0.000 2.560 420 S HA 0.130 4.590 4.470 -0.017 0.000 0.284 420 S C 0.104 174.667 174.600 -0.062 0.000 1.327 420 S CA -0.150 58.016 58.200 -0.057 0.000 1.055 420 S CB 0.322 63.476 63.200 -0.077 0.000 0.868 420 S HN 0.272 nan 8.310 nan 0.000 0.506 421 N N 2.489 121.145 118.700 -0.074 0.000 2.265 421 N HA 0.518 5.248 4.740 -0.017 0.000 0.300 421 N C -2.726 172.729 175.510 -0.092 0.000 1.148 421 N CA -1.454 51.537 53.050 -0.100 0.000 0.772 421 N CB 1.929 40.334 38.487 -0.136 0.000 1.434 421 N HN 0.292 nan 8.380 nan 0.000 0.481 422 P HA 0.169 nan 4.420 nan 0.000 0.312 422 P C 0.544 177.789 177.300 -0.092 0.000 1.308 422 P CA -0.024 63.008 63.100 -0.115 0.000 0.743 422 P CB 0.394 32.029 31.700 -0.109 0.000 1.364 423 T N 0.008 114.495 114.554 -0.111 0.000 2.649 423 T HA -0.255 4.085 4.350 -0.017 0.000 0.268 423 T C 1.924 176.630 174.700 0.010 0.000 1.036 423 T CA 2.556 64.606 62.100 -0.083 0.000 1.157 423 T CB -1.301 67.503 68.868 -0.107 0.000 0.861 423 T HN 0.534 nan 8.240 nan 0.000 0.445 424 A N 0.645 123.463 122.820 -0.003 0.000 2.019 424 A HA -0.106 4.203 4.320 -0.017 0.000 0.219 424 A C 2.214 179.801 177.584 0.005 0.000 1.164 424 A CA 1.465 53.510 52.037 0.013 0.000 0.644 424 A CB -0.527 18.472 19.000 -0.001 0.000 0.805 424 A HN 0.393 nan 8.150 nan 0.000 0.449 425 Q N -0.701 119.091 119.800 -0.015 0.000 2.392 425 Q HA 0.432 4.761 4.340 -0.017 0.000 0.203 425 Q C 0.734 176.714 176.000 -0.033 0.000 0.917 425 Q CA 0.516 56.302 55.803 -0.029 0.000 0.939 425 Q CB -0.250 28.461 28.738 -0.045 0.000 1.063 425 Q HN 0.605 nan 8.270 nan 0.000 0.516 426 A N 0.355 123.178 122.820 0.005 0.000 2.483 426 A HA 0.036 4.346 4.320 -0.017 0.000 0.238 426 A C 0.745 178.316 177.584 -0.021 0.000 1.070 426 A CA -0.117 51.938 52.037 0.030 0.000 0.770 426 A CB 0.362 19.472 19.000 0.183 0.000 1.008 426 A HN 0.236 nan 8.150 nan 0.000 0.497 427 E N -0.314 119.804 120.200 -0.136 0.000 2.204 427 E HA 0.004 4.343 4.350 -0.017 0.000 0.195 427 E C 0.612 177.176 176.600 -0.061 0.000 0.990 427 E CA 1.572 57.782 56.400 -0.317 0.000 0.821 427 E CB -0.402 28.667 29.700 -1.052 0.000 0.750 427 E HN 0.926 nan 8.360 nan 0.000 0.477 428 C N -3.313 116.038 119.300 0.086 0.000 3.231 428 C HA 0.626 5.076 4.460 -0.017 0.000 0.343 428 C C -0.035 174.992 174.990 0.062 0.000 1.349 428 C CA -0.697 58.380 59.018 0.098 0.000 1.209 428 C CB 0.922 28.752 27.740 0.150 0.000 1.475 428 C HN 0.246 nan 8.230 nan 0.000 0.460 429 T N -0.726 113.706 114.554 -0.203 0.000 2.912 429 T HA 0.676 5.016 4.350 -0.017 0.000 0.280 429 T C 1.169 175.260 174.700 -1.015 0.000 0.989 429 T CA 0.222 61.886 62.100 -0.726 0.000 0.995 429 T CB 1.441 69.959 68.868 -0.584 0.000 1.077 429 T HN 2.161 nan 8.240 nan 0.000 0.531 430 A N 0.435 122.408 122.820 -1.411 0.000 1.898 430 A HA -0.037 4.273 4.320 -0.017 0.000 0.216 430 A C 2.301 179.490 177.584 -0.659 0.000 1.181 430 A CA 1.177 52.535 52.037 -1.133 0.000 0.620 430 A CB -0.950 17.842 19.000 -0.347 0.000 0.819 430 A HN 0.932 nan 8.150 nan 0.000 0.442 431 E N 0.053 120.005 120.200 -0.414 0.000 2.070 431 E HA -0.238 4.101 4.350 -0.017 0.000 0.197 431 E C 1.959 178.429 176.600 -0.216 0.000 1.004 431 E CA 1.744 58.031 56.400 -0.188 0.000 0.805 431 E CB -0.282 29.339 29.700 -0.132 0.000 0.744 431 E HN 0.789 nan 8.360 nan 0.000 0.451 432 E N 0.513 120.535 120.200 -0.296 0.000 2.072 432 E HA -0.131 4.209 4.350 -0.017 0.000 0.191 432 E C 2.065 178.494 176.600 -0.285 0.000 0.985 432 E CA 0.932 57.193 56.400 -0.231 0.000 0.801 432 E CB -0.114 29.473 29.700 -0.189 0.000 0.750 432 E HN 0.200 nan 8.360 nan 0.000 0.452 433 A N 0.775 123.291 122.820 -0.507 0.000 1.858 433 A HA -0.190 4.120 4.320 -0.017 0.000 0.216 433 A C 1.954 179.263 177.584 -0.458 0.000 1.190 433 A CA 1.324 53.023 52.037 -0.562 0.000 0.617 433 A CB -0.992 17.378 19.000 -1.051 0.000 0.827 433 A HN 0.296 nan 8.150 nan 0.000 0.443 434 Y N 0.303 120.372 120.300 -0.385 0.000 2.200 434 Y HA -0.182 4.357 4.550 -0.018 0.000 0.290 434 Y C 3.064 178.806 175.900 -0.264 0.000 1.137 434 Y CA 1.461 59.334 58.100 -0.377 0.000 1.163 434 Y CB -0.627 37.595 38.460 -0.397 0.000 0.988 434 Y HN 0.277 nan 8.280 nan 0.000 0.518 435 T N 0.769 115.301 114.554 -0.037 0.000 2.674 435 T HA -0.177 4.163 4.350 -0.017 0.000 0.265 435 T C 1.760 176.428 174.700 -0.052 0.000 1.039 435 T CA 1.394 63.474 62.100 -0.033 0.000 1.150 435 T CB -0.587 68.259 68.868 -0.037 0.000 0.864 435 T HN 0.233 nan 8.240 nan 0.000 0.427 436 L N 1.565 122.739 121.223 -0.081 0.000 2.633 436 L HA 0.026 4.356 4.340 -0.017 0.000 0.235 436 L C 2.194 179.021 176.870 -0.072 0.000 1.163 436 L CA 1.043 55.840 54.840 -0.072 0.000 0.859 436 L CB -0.768 41.244 42.059 -0.079 0.000 0.973 436 L HN 0.449 nan 8.230 nan 0.000 0.451 437 T N -5.481 109.024 114.554 -0.082 0.000 3.091 437 T HA 0.169 4.509 4.350 -0.017 0.000 0.277 437 T C 0.520 175.186 174.700 -0.056 0.000 0.996 437 T CA -0.378 61.679 62.100 -0.072 0.000 0.897 437 T CB 0.192 69.007 68.868 -0.088 0.000 1.109 437 T HN 0.278 nan 8.240 nan 0.000 0.534 438 E N 0.767 120.938 120.200 -0.048 0.000 2.476 438 E HA -0.189 4.150 4.350 -0.017 0.000 0.251 438 E C 0.983 177.562 176.600 -0.034 0.000 1.130 438 E CA 0.457 56.844 56.400 -0.021 0.000 0.736 438 E CB -1.838 27.860 29.700 -0.003 0.000 1.298 438 E HN 0.986 nan 8.360 nan 0.000 0.400 439 G N -0.220 108.489 108.800 -0.152 0.000 2.153 439 G HA2 -0.409 3.541 3.960 -0.017 0.000 0.252 439 G HA3 -0.409 3.541 3.960 -0.017 0.000 0.252 439 G C 0.695 175.468 174.900 -0.211 0.000 0.994 439 G CA 0.699 45.535 45.100 -0.440 0.000 0.698 439 G HN 0.415 nan 8.290 nan 0.000 0.521 440 R N -0.548 119.904 120.500 -0.081 0.000 2.280 440 R HA 0.211 4.540 4.340 -0.017 0.000 0.195 440 R C 1.951 178.257 176.300 0.011 0.000 0.935 440 R CA 0.709 56.805 56.100 -0.006 0.000 1.033 440 R CB -0.061 30.238 30.300 -0.001 0.000 0.964 440 R HN 0.776 nan 8.270 nan 0.000 0.489 441 C N -0.221 119.074 119.300 -0.008 0.000 2.520 441 C HA 0.525 4.975 4.460 -0.017 0.000 0.376 441 C C 0.407 175.480 174.990 0.138 0.000 1.268 441 C CA -1.233 57.804 59.018 0.031 0.000 2.414 441 C CB 0.076 27.796 27.740 -0.034 0.000 2.521 441 C HN 0.206 nan 8.230 nan 0.000 0.618 442 L N 2.753 124.074 121.223 0.164 0.000 2.283 442 L HA 0.447 4.777 4.340 -0.017 0.000 0.281 442 L C -0.349 176.721 176.870 0.334 0.000 1.033 442 L CA -0.069 54.921 54.840 0.250 0.000 0.848 442 L CB 0.409 42.577 42.059 0.182 0.000 1.226 442 L HN 0.761 nan 8.230 nan 0.000 0.429 443 F N 3.450 123.483 119.950 0.138 0.000 2.458 443 F HA 0.815 5.333 4.527 -0.016 0.000 0.330 443 F C -0.143 175.719 175.800 0.103 0.000 1.082 443 F CA -0.503 57.533 58.000 0.061 0.000 0.995 443 F CB 1.590 40.367 39.000 -0.371 0.000 1.170 443 F HN 0.403 nan 8.300 nan 0.000 0.478 444 A N 2.974 125.193 122.820 -1.003 0.000 2.574 444 A HA 0.727 5.037 4.320 -0.017 0.000 0.297 444 A C -1.354 175.562 177.584 -1.113 0.000 1.062 444 A CA -0.146 51.352 52.037 -0.898 0.000 0.686 444 A CB 1.330 19.695 19.000 -1.058 0.000 1.285 444 A HN 1.125 nan 8.150 nan 0.000 0.403 445 S N -0.078 115.294 115.700 -0.547 0.000 2.588 445 S HA 0.685 5.145 4.470 -0.017 0.000 0.275 445 S C 0.812 175.327 174.600 -0.141 0.000 1.130 445 S CA -0.006 58.038 58.200 -0.259 0.000 0.855 445 S CB 1.316 64.607 63.200 0.153 0.000 1.116 445 S HN 1.837 nan 8.310 nan 0.000 0.472 446 G N 0.651 109.393 108.800 -0.096 0.000 2.421 446 G HA2 0.203 4.152 3.960 -0.017 0.000 0.217 446 G HA3 0.203 4.152 3.960 -0.017 0.000 0.217 446 G C 0.380 175.221 174.900 -0.100 0.000 1.143 446 G CA 0.334 45.383 45.100 -0.086 0.000 0.784 446 G HN 0.696 nan 8.290 nan 0.000 0.541 447 S N 0.753 116.360 115.700 -0.154 0.000 2.638 447 S HA 0.551 5.011 4.470 -0.017 0.000 0.298 447 S C -2.559 171.843 174.600 -0.330 0.000 1.111 447 S CA -1.012 57.042 58.200 -0.244 0.000 1.027 447 S CB 2.415 65.427 63.200 -0.313 0.000 1.064 447 S HN 0.050 nan 8.310 nan 0.000 0.525 448 P HA 0.310 nan 4.420 nan 0.000 0.271 448 P C -1.326 175.786 177.300 -0.315 0.000 1.216 448 P CA 0.040 63.037 63.100 -0.171 0.000 0.771 448 P CB 0.159 31.826 31.700 -0.054 0.000 0.864 449 F N 0.703 120.737 119.950 0.140 0.000 2.569 449 F HA 0.441 4.958 4.527 -0.018 0.000 0.312 449 F C 1.174 177.066 175.800 0.153 0.000 1.109 449 F CA -0.766 57.325 58.000 0.152 0.000 0.919 449 F CB 2.203 41.329 39.000 0.210 0.000 1.211 449 F HN 0.324 nan 8.300 nan 0.000 0.446 450 G N 2.152 111.149 108.800 0.328 0.000 2.653 450 G HA2 0.417 4.367 3.960 -0.017 0.000 0.265 450 G HA3 0.417 4.367 3.960 -0.017 0.000 0.265 450 G C -2.578 172.458 174.900 0.227 0.000 1.237 450 G CA -1.109 44.124 45.100 0.223 0.000 0.946 450 G HN 0.335 nan 8.290 nan 0.000 0.522 451 P HA 0.203 nan 4.420 nan 0.000 0.269 451 P C -0.684 176.691 177.300 0.125 0.000 1.209 451 P CA -0.139 63.046 63.100 0.141 0.000 0.776 451 P CB 1.300 33.050 31.700 0.083 0.000 0.876 452 V N 3.317 123.303 119.914 0.121 0.000 2.417 452 V HA 0.335 4.445 4.120 -0.017 0.000 0.291 452 V C 0.449 176.595 176.094 0.087 0.000 1.024 452 V CA -0.505 61.863 62.300 0.114 0.000 0.861 452 V CB 1.438 33.373 31.823 0.187 0.000 0.985 452 V HN 0.511 nan 8.190 nan 0.000 0.436 453 K N 5.039 125.479 120.400 0.067 0.000 2.265 453 K HA 0.613 4.923 4.320 -0.017 0.000 0.267 453 K C -0.767 175.874 176.600 0.069 0.000 0.994 453 K CA -0.578 55.737 56.287 0.048 0.000 0.860 453 K CB 1.022 33.533 32.500 0.018 0.000 1.099 453 K HN 0.604 nan 8.250 nan 0.000 0.448 454 L N 2.833 124.116 121.223 0.099 0.000 2.453 454 L HA 0.112 4.442 4.340 -0.017 0.000 0.261 454 L C 1.987 178.888 176.870 0.052 0.000 1.179 454 L CA -0.278 54.617 54.840 0.091 0.000 0.813 454 L CB 1.024 43.167 42.059 0.141 0.000 1.110 454 L HN 0.873 nan 8.230 nan 0.000 0.466 455 T N -2.764 111.814 114.554 0.040 0.000 2.822 455 T HA -0.209 4.131 4.350 -0.017 0.000 0.270 455 T C 0.972 175.686 174.700 0.023 0.000 1.064 455 T CA 1.493 63.608 62.100 0.026 0.000 1.131 455 T CB -0.596 68.284 68.868 0.021 0.000 0.858 455 T HN 0.806 nan 8.240 nan 0.000 0.483 456 D N 0.493 120.912 120.400 0.031 0.000 2.349 456 D HA 0.328 4.958 4.640 -0.017 0.000 0.224 456 D C 1.670 177.978 176.300 0.013 0.000 1.029 456 D CA 0.571 54.585 54.000 0.024 0.000 0.879 456 D CB -0.539 40.281 40.800 0.033 0.000 0.906 456 D HN 0.581 nan 8.370 nan 0.000 0.528 457 G N -0.071 108.735 108.800 0.010 0.000 2.254 457 G HA2 -0.304 3.646 3.960 -0.017 0.000 0.225 457 G HA3 -0.304 3.646 3.960 -0.017 0.000 0.225 457 G C 0.333 175.208 174.900 -0.041 0.000 1.003 457 G CA -0.290 44.803 45.100 -0.012 0.000 0.622 457 G HN 0.387 nan 8.290 nan 0.000 0.507 458 R N 0.214 120.690 120.500 -0.041 0.000 2.570 458 R HA 0.459 4.789 4.340 -0.017 0.000 0.277 458 R C -0.059 176.105 176.300 -0.227 0.000 1.039 458 R CA 0.194 56.201 56.100 -0.156 0.000 1.065 458 R CB 1.142 31.380 30.300 -0.103 0.000 0.964 458 R HN 0.116 nan 8.270 nan 0.000 0.428 459 V N 4.955 124.625 119.914 -0.407 0.000 2.417 459 V HA 0.368 4.478 4.120 -0.017 0.000 0.291 459 V C -0.766 174.955 176.094 -0.623 0.000 1.024 459 V CA -0.514 61.582 62.300 -0.339 0.000 0.861 459 V CB 1.028 32.739 31.823 -0.186 0.000 0.985 459 V HN 0.502 nan 8.190 nan 0.000 0.436 460 F N 1.946 121.739 119.950 -0.262 0.000 2.444 460 F HA 0.509 5.025 4.527 -0.018 0.000 0.342 460 F C 0.693 176.361 175.800 -0.220 0.000 1.121 460 F CA -0.465 57.281 58.000 -0.423 0.000 0.997 460 F CB 2.088 40.380 39.000 -1.181 0.000 1.130 460 F HN 0.293 nan 8.300 nan 0.000 0.454 461 T N 5.606 120.200 114.554 0.066 0.000 2.853 461 T HA 0.289 4.628 4.350 -0.017 0.000 0.317 461 T C -2.577 172.296 174.700 0.287 0.000 1.059 461 T CA -1.434 60.761 62.100 0.159 0.000 0.954 461 T CB 0.682 69.610 68.868 0.100 0.000 0.994 461 T HN 0.220 nan 8.240 nan 0.000 0.479 462 P HA 0.314 nan 4.420 nan 0.000 0.275 462 P C 0.165 177.681 177.300 0.360 0.000 1.228 462 P CA -0.214 63.206 63.100 0.533 0.000 0.786 462 P CB 1.001 33.146 31.700 0.741 0.000 0.927 463 G N 1.687 110.667 108.800 0.300 0.000 2.437 463 G HA2 0.298 4.247 3.960 -0.017 0.000 0.319 463 G HA3 0.298 4.247 3.960 -0.017 0.000 0.319 463 G C -0.940 174.086 174.900 0.209 0.000 1.158 463 G CA -0.523 44.753 45.100 0.293 0.000 0.899 463 G HN 0.545 nan 8.290 nan 0.000 0.502 464 Q N 0.238 120.134 119.800 0.160 0.000 2.360 464 Q HA 0.452 4.781 4.340 -0.017 0.000 0.254 464 Q C 0.401 176.229 176.000 -0.288 0.000 0.975 464 Q CA -0.563 55.251 55.803 0.018 0.000 0.912 464 Q CB 0.921 29.717 28.738 0.098 0.000 1.212 464 Q HN 0.561 nan 8.270 nan 0.000 0.452 465 G N 4.508 113.087 108.800 -0.368 0.000 3.161 465 G HA2 0.070 4.019 3.960 -0.017 0.000 0.293 465 G HA3 0.070 4.019 3.960 -0.017 0.000 0.293 465 G C -0.483 174.280 174.900 -0.229 0.000 0.893 465 G CA -0.272 44.484 45.100 -0.573 0.000 1.756 465 G HN 0.534 nan 8.290 nan 0.000 0.549 466 N N 1.160 119.793 118.700 -0.113 0.000 2.269 466 N HA 0.044 4.773 4.740 -0.017 0.000 0.304 466 N C 0.974 176.554 175.510 0.117 0.000 1.072 466 N CA -0.638 52.441 53.050 0.048 0.000 0.802 466 N CB 1.446 39.999 38.487 0.110 0.000 1.348 466 N HN 0.251 nan 8.380 nan 0.000 0.484 467 N N 1.929 120.744 118.700 0.192 0.000 2.635 467 N HA -0.134 4.596 4.740 -0.017 0.000 0.191 467 N C 1.340 176.948 175.510 0.163 0.000 1.155 467 N CA 0.456 53.660 53.050 0.256 0.000 0.927 467 N CB -0.192 38.519 38.487 0.374 0.000 0.976 467 N HN 0.272 nan 8.380 nan 0.000 0.448 468 V N -0.539 119.385 119.914 0.016 0.000 2.759 468 V HA -0.169 3.940 4.120 -0.017 0.000 0.256 468 V C 1.123 176.870 176.094 -0.578 0.000 1.080 468 V CA 1.288 63.288 62.300 -0.501 0.000 1.101 468 V CB -0.740 30.818 31.823 -0.441 0.000 0.698 468 V HN 0.302 nan 8.190 nan 0.000 0.477 469 Y N -0.908 119.226 120.300 -0.276 0.000 2.439 469 Y HA -0.011 4.528 4.550 -0.018 0.000 0.292 469 Y C 2.125 177.906 175.900 -0.198 0.000 1.130 469 Y CA 1.231 59.198 58.100 -0.221 0.000 1.254 469 Y CB 0.297 38.656 38.460 -0.169 0.000 1.000 469 Y HN 0.238 nan 8.280 nan 0.000 0.554 470 I N -1.655 118.893 120.570 -0.037 0.000 3.136 470 I HA -0.130 4.030 4.170 -0.017 0.000 0.262 470 I C 2.176 178.262 176.117 -0.051 0.000 1.132 470 I CA 0.691 61.993 61.300 0.005 0.000 1.450 470 I CB -1.394 36.701 38.000 0.159 0.000 1.315 470 I HN 0.184 nan 8.210 nan 0.000 0.460 471 F N 2.385 122.365 119.950 0.051 0.000 2.161 471 F HA -0.002 4.514 4.527 -0.018 0.000 0.300 471 F C -0.764 174.898 175.800 -0.231 0.000 1.089 471 F CA 0.844 58.852 58.000 0.012 0.000 1.282 471 F CB -2.816 36.332 39.000 0.246 0.000 1.010 471 F HN 0.069 nan 8.300 nan 0.000 0.485 472 P HA -0.024 nan 4.420 nan 0.000 0.214 472 P C 2.112 179.230 177.300 -0.303 0.000 1.162 472 P CA 2.376 65.197 63.100 -0.465 0.000 0.879 472 P CB -0.448 30.956 31.700 -0.494 0.000 0.786 473 G N -0.474 108.186 108.800 -0.233 0.000 2.408 473 G HA2 -0.199 3.751 3.960 -0.017 0.000 0.217 473 G HA3 -0.199 3.751 3.960 -0.017 0.000 0.217 473 G C 1.618 176.428 174.900 -0.150 0.000 1.150 473 G CA 0.624 45.630 45.100 -0.155 0.000 0.776 473 G HN 0.140 nan 8.290 nan 0.000 0.542 474 V N 1.497 121.302 119.914 -0.183 0.000 2.307 474 V HA -0.098 4.012 4.120 -0.017 0.000 0.245 474 V C 3.321 179.295 176.094 -0.201 0.000 1.045 474 V CA 1.948 64.102 62.300 -0.242 0.000 1.024 474 V CB -0.824 30.763 31.823 -0.393 0.000 0.651 474 V HN 0.465 nan 8.190 nan 0.000 0.449 475 A N 0.027 122.742 122.820 -0.174 0.000 1.883 475 A HA -0.234 4.075 4.320 -0.017 0.000 0.217 475 A C 2.187 179.742 177.584 -0.047 0.000 1.186 475 A CA 2.254 54.244 52.037 -0.078 0.000 0.624 475 A CB -0.687 18.198 19.000 -0.193 0.000 0.822 475 A HN 0.458 nan 8.150 nan 0.000 0.444 476 L N -0.230 120.937 121.223 -0.092 0.000 2.042 476 L HA -0.121 4.208 4.340 -0.017 0.000 0.210 476 L C 2.648 179.507 176.870 -0.018 0.000 1.076 476 L CA 2.395 57.207 54.840 -0.046 0.000 0.749 476 L CB -0.780 41.240 42.059 -0.065 0.000 0.893 476 L HN 0.354 nan 8.230 nan 0.000 0.432 477 A N -1.282 121.521 122.820 -0.030 0.000 1.898 477 A HA -0.122 4.188 4.320 -0.017 0.000 0.216 477 A C 2.264 179.856 177.584 0.013 0.000 1.181 477 A CA 1.870 53.912 52.037 0.008 0.000 0.620 477 A CB -1.099 17.893 19.000 -0.012 0.000 0.819 477 A HN 0.302 nan 8.150 nan 0.000 0.442 478 V N 0.212 120.114 119.914 -0.020 0.000 2.343 478 V HA -0.274 3.835 4.120 -0.017 0.000 0.247 478 V C 2.426 178.541 176.094 0.036 0.000 1.051 478 V CA 2.094 64.393 62.300 -0.002 0.000 1.036 478 V CB -0.649 31.166 31.823 -0.014 0.000 0.654 478 V HN 0.567 nan 8.190 nan 0.000 0.451 479 I N -0.503 120.093 120.570 0.043 0.000 2.163 479 I HA -0.236 3.924 4.170 -0.017 0.000 0.240 479 I C 2.260 178.416 176.117 0.065 0.000 1.081 479 I CA 1.564 62.894 61.300 0.050 0.000 1.353 479 I CB -0.311 37.714 38.000 0.041 0.000 1.054 479 I HN 0.235 nan 8.210 nan 0.000 0.407 480 L N -0.272 120.996 121.223 0.074 0.000 2.191 480 L HA -0.216 4.114 4.340 -0.017 0.000 0.212 480 L C 2.172 179.188 176.870 0.244 0.000 1.103 480 L CA 0.841 55.764 54.840 0.138 0.000 0.769 480 L CB -0.597 41.528 42.059 0.110 0.000 0.908 480 L HN 0.411 nan 8.230 nan 0.000 0.438 481 C N -0.216 119.173 119.300 0.147 0.000 2.697 481 C HA 0.115 4.565 4.460 -0.017 0.000 0.267 481 C C 1.076 176.097 174.990 0.051 0.000 1.278 481 C CA -0.392 58.653 59.018 0.044 0.000 1.708 481 C CB -1.848 25.814 27.740 -0.129 0.000 1.860 481 C HN 0.628 nan 8.230 nan 0.000 0.589 482 N N 0.722 119.485 118.700 0.105 0.000 2.727 482 N HA -0.144 4.586 4.740 -0.017 0.000 0.249 482 N C -0.477 175.123 175.510 0.151 0.000 1.048 482 N CA 0.237 53.363 53.050 0.127 0.000 0.714 482 N CB -0.854 37.740 38.487 0.179 0.000 0.959 482 N HN 0.475 nan 8.380 nan 0.000 0.544 483 T N -0.138 114.476 114.554 0.100 0.000 2.901 483 T HA 0.123 4.462 4.350 -0.017 0.000 0.301 483 T C 1.536 176.255 174.700 0.031 0.000 1.012 483 T CA -0.076 62.093 62.100 0.117 0.000 1.135 483 T CB 1.348 70.249 68.868 0.056 0.000 0.936 483 T HN 0.215 nan 8.240 nan 0.000 0.539 484 R N 1.038 121.525 120.500 -0.020 0.000 2.112 484 R HA 0.113 4.443 4.340 -0.017 0.000 0.216 484 R C 0.045 175.949 176.300 -0.660 0.000 1.080 484 R CA 0.752 56.645 56.100 -0.345 0.000 0.996 484 R CB 0.179 30.226 30.300 -0.422 0.000 0.902 484 R HN 0.675 nan 8.270 nan 0.000 0.449 485 H N -1.294 117.841 119.070 0.108 0.000 2.930 485 H HA 0.407 4.951 4.556 -0.020 0.000 0.371 485 H C -1.077 174.333 175.328 0.136 0.000 1.169 485 H CA -0.697 55.425 56.048 0.124 0.000 1.157 485 H CB 2.163 31.987 29.762 0.103 0.000 1.789 485 H HN -0.110 nan 8.280 nan 0.000 0.547 486 I N 2.381 123.115 120.570 0.273 0.000 2.330 486 I HA 0.255 4.415 4.170 -0.017 0.000 0.289 486 I C 0.153 176.427 176.117 0.262 0.000 1.001 486 I CA -0.606 60.825 61.300 0.218 0.000 1.193 486 I CB 1.188 39.320 38.000 0.220 0.000 1.345 486 I HN 0.594 nan 8.210 nan 0.000 0.461 487 S N 3.150 118.983 115.700 0.221 0.000 2.652 487 S HA 0.241 4.701 4.470 -0.017 0.000 0.270 487 S C 0.658 175.430 174.600 0.285 0.000 1.243 487 S CA -0.702 57.634 58.200 0.228 0.000 0.999 487 S CB 1.687 65.004 63.200 0.195 0.000 0.973 487 S HN 0.545 nan 8.310 nan 0.000 0.544 488 D N 1.288 121.850 120.400 0.270 0.000 2.178 488 D HA -0.098 4.532 4.640 -0.017 0.000 0.201 488 D C 2.184 178.644 176.300 0.268 0.000 0.980 488 D CA 1.713 55.901 54.000 0.313 0.000 0.842 488 D CB -0.510 40.411 40.800 0.202 0.000 0.948 488 D HN 0.737 nan 8.370 nan 0.000 0.472 489 S N 0.104 115.915 115.700 0.184 0.000 2.469 489 S HA -0.104 4.356 4.470 -0.017 0.000 0.238 489 S C 2.150 176.699 174.600 -0.085 0.000 0.998 489 S CA 0.542 58.801 58.200 0.099 0.000 0.957 489 S CB -0.444 62.871 63.200 0.191 0.000 0.764 489 S HN 0.054 nan 8.310 nan 0.000 0.514 490 V N 0.691 120.583 119.914 -0.036 0.000 2.358 490 V HA -0.056 4.054 4.120 -0.017 0.000 0.246 490 V C 2.099 177.971 176.094 -0.371 0.000 1.047 490 V CA 1.691 63.827 62.300 -0.274 0.000 1.035 490 V CB -0.933 30.722 31.823 -0.281 0.000 0.658 490 V HN 0.513 nan 8.190 nan 0.000 0.452 491 F N -0.752 119.145 119.950 -0.087 0.000 2.325 491 F HA -0.063 4.455 4.527 -0.016 0.000 0.299 491 F C 2.108 177.871 175.800 -0.061 0.000 1.090 491 F CA 1.179 59.140 58.000 -0.065 0.000 1.392 491 F CB -0.341 38.651 39.000 -0.013 0.000 1.053 491 F HN 0.052 nan 8.300 nan 0.000 0.521 492 L N 0.029 121.299 121.223 0.077 0.000 2.027 492 L HA -0.213 4.116 4.340 -0.017 0.000 0.206 492 L C 2.512 179.339 176.870 -0.073 0.000 1.074 492 L CA 1.564 56.418 54.840 0.024 0.000 0.745 492 L CB -0.236 41.832 42.059 0.014 0.000 0.898 492 L HN 0.060 nan 8.230 nan 0.000 0.433 493 E N 0.208 120.268 120.200 -0.234 0.000 2.153 493 E HA -0.196 4.144 4.350 -0.017 0.000 0.194 493 E C 1.952 178.450 176.600 -0.170 0.000 0.988 493 E CA 1.483 57.704 56.400 -0.299 0.000 0.811 493 E CB -0.116 29.174 29.700 -0.684 0.000 0.746 493 E HN 0.555 nan 8.360 nan 0.000 0.466 494 A N 0.551 123.280 122.820 -0.153 0.000 1.898 494 A HA 0.029 4.339 4.320 -0.017 0.000 0.216 494 A C 2.412 179.990 177.584 -0.009 0.000 1.181 494 A CA 1.757 53.741 52.037 -0.087 0.000 0.620 494 A CB -0.898 18.037 19.000 -0.108 0.000 0.819 494 A HN 0.354 nan 8.150 nan 0.000 0.442 495 A N 0.159 122.995 122.820 0.026 0.000 1.883 495 A HA -0.197 4.112 4.320 -0.017 0.000 0.217 495 A C 2.121 179.727 177.584 0.036 0.000 1.186 495 A CA 1.886 53.961 52.037 0.063 0.000 0.624 495 A CB -0.475 18.578 19.000 0.088 0.000 0.822 495 A HN 0.535 nan 8.150 nan 0.000 0.444 496 K N -0.439 119.966 120.400 0.009 0.000 2.097 496 K HA -0.044 4.266 4.320 -0.017 0.000 0.206 496 K C 2.269 178.870 176.600 0.002 0.000 1.049 496 K CA 1.076 57.366 56.287 0.004 0.000 0.933 496 K CB -0.320 32.176 32.500 -0.008 0.000 0.717 496 K HN 0.446 nan 8.250 nan 0.000 0.442 497 A N 1.414 124.229 122.820 -0.008 0.000 1.969 497 A HA -0.135 4.175 4.320 -0.017 0.000 0.218 497 A C 2.071 179.662 177.584 0.011 0.000 1.169 497 A CA 1.032 53.068 52.037 -0.002 0.000 0.635 497 A CB -0.368 18.624 19.000 -0.014 0.000 0.810 497 A HN 0.237 nan 8.150 nan 0.000 0.445 498 L N -0.880 120.355 121.223 0.020 0.000 2.044 498 L HA -0.048 4.282 4.340 -0.017 0.000 0.205 498 L C 2.466 179.348 176.870 0.019 0.000 1.075 498 L CA 2.851 57.711 54.840 0.034 0.000 0.747 498 L CB -1.154 40.939 42.059 0.057 0.000 0.903 498 L HN 0.317 nan 8.230 nan 0.000 0.435 499 T N -1.388 113.173 114.554 0.012 0.000 2.867 499 T HA -0.133 4.207 4.350 -0.017 0.000 0.268 499 T C 1.994 176.690 174.700 -0.006 0.000 1.057 499 T CA 1.411 63.504 62.100 -0.012 0.000 1.136 499 T CB -0.456 68.403 68.868 -0.015 0.000 0.874 499 T HN 0.699 nan 8.240 nan 0.000 0.466 500 S N 0.280 115.983 115.700 0.004 0.000 2.595 500 S HA -0.021 4.439 4.470 -0.017 0.000 0.235 500 S C 1.698 176.304 174.600 0.009 0.000 0.974 500 S CA 0.592 58.797 58.200 0.007 0.000 0.942 500 S CB -0.406 62.801 63.200 0.011 0.000 0.766 500 S HN 0.694 nan 8.310 nan 0.000 0.536 501 Q N -0.102 119.705 119.800 0.011 0.000 2.319 501 Q HA 0.379 4.708 4.340 -0.017 0.000 0.209 501 Q C 0.005 176.015 176.000 0.015 0.000 0.884 501 Q CA -0.183 55.631 55.803 0.017 0.000 0.938 501 Q CB 0.259 29.013 28.738 0.027 0.000 1.098 501 Q HN 0.510 nan 8.270 nan 0.000 0.517 502 L N 2.986 124.211 121.223 0.004 0.000 2.410 502 L HA 0.085 4.415 4.340 -0.017 0.000 0.273 502 L C 0.481 177.354 176.870 0.005 0.000 1.144 502 L CA -0.055 54.784 54.840 -0.000 0.000 0.863 502 L CB 0.699 42.743 42.059 -0.025 0.000 1.140 502 L HN 0.155 nan 8.230 nan 0.000 0.463 503 T N -1.352 113.209 114.554 0.012 0.000 2.909 503 T HA 0.166 4.505 4.350 -0.017 0.000 0.286 503 T C 0.716 175.422 174.700 0.010 0.000 1.002 503 T CA -0.856 61.251 62.100 0.011 0.000 1.074 503 T CB 1.364 70.240 68.868 0.014 0.000 0.984 503 T HN 0.534 nan 8.240 nan 0.000 0.495 504 D N 1.115 121.521 120.400 0.009 0.000 2.158 504 D HA -0.107 4.523 4.640 -0.017 0.000 0.197 504 D C 1.771 178.078 176.300 0.011 0.000 0.995 504 D CA 1.392 55.398 54.000 0.010 0.000 0.846 504 D CB -0.107 40.699 40.800 0.009 0.000 0.941 504 D HN 0.725 nan 8.370 nan 0.000 0.456 505 E N 0.462 120.667 120.200 0.009 0.000 2.153 505 E HA -0.136 4.203 4.350 -0.017 0.000 0.194 505 E C 1.803 178.409 176.600 0.010 0.000 0.988 505 E CA 0.858 57.262 56.400 0.006 0.000 0.811 505 E CB -0.108 29.595 29.700 0.005 0.000 0.746 505 E HN 0.453 nan 8.360 nan 0.000 0.466 506 E N 0.048 120.258 120.200 0.017 0.000 2.158 506 E HA -0.045 4.295 4.350 -0.017 0.000 0.191 506 E C 2.000 178.620 176.600 0.032 0.000 0.982 506 E CA 0.385 56.801 56.400 0.027 0.000 0.823 506 E CB -0.036 29.683 29.700 0.033 0.000 0.766 506 E HN 0.199 nan 8.360 nan 0.000 0.468 507 L N 0.867 122.105 121.223 0.025 0.000 2.046 507 L HA -0.179 4.151 4.340 -0.017 0.000 0.208 507 L C 2.610 179.509 176.870 0.047 0.000 1.077 507 L CA 0.966 55.826 54.840 0.033 0.000 0.747 507 L CB -0.471 41.602 42.059 0.023 0.000 0.896 507 L HN 0.168 nan 8.230 nan 0.000 0.432 508 A N -0.452 122.385 122.820 0.029 0.000 1.948 508 A HA -0.291 4.018 4.320 -0.017 0.000 0.220 508 A C 2.146 179.732 177.584 0.003 0.000 1.177 508 A CA 1.782 53.830 52.037 0.018 0.000 0.636 508 A CB -0.506 18.493 19.000 -0.002 0.000 0.815 508 A HN 0.507 nan 8.150 nan 0.000 0.449 509 Q N -2.184 117.617 119.800 0.001 0.000 2.369 509 Q HA 0.194 4.523 4.340 -0.017 0.000 0.206 509 Q C 1.248 177.272 176.000 0.039 0.000 0.963 509 Q CA 0.664 56.451 55.803 -0.026 0.000 0.894 509 Q CB -0.001 28.733 28.738 -0.007 0.000 0.965 509 Q HN 0.940 nan 8.270 nan 0.000 0.475 510 G N 0.617 109.490 108.800 0.121 0.000 2.192 510 G HA2 -0.220 3.730 3.960 -0.017 0.000 0.193 510 G HA3 -0.220 3.730 3.960 -0.017 0.000 0.193 510 G C -0.214 174.819 174.900 0.222 0.000 0.999 510 G CA -0.611 44.634 45.100 0.242 0.000 0.659 510 G HN 0.147 nan 8.290 nan 0.000 0.503 511 R N 0.115 120.700 120.500 0.143 0.000 2.347 511 R HA 0.530 4.859 4.340 -0.017 0.000 0.304 511 R C 1.175 177.493 176.300 0.030 0.000 1.072 511 R CA -0.188 55.981 56.100 0.116 0.000 0.980 511 R CB 0.544 30.903 30.300 0.098 0.000 0.986 511 R HN 0.252 nan 8.270 nan 0.000 0.448 512 L N 3.178 124.367 121.223 -0.057 0.000 2.640 512 L HA 0.222 4.552 4.340 -0.017 0.000 0.230 512 L C -0.484 175.981 176.870 -0.676 0.000 1.123 512 L CA 0.163 54.808 54.840 -0.324 0.000 0.900 512 L CB 0.193 42.017 42.059 -0.392 0.000 1.146 512 L HN 0.584 nan 8.230 nan 0.000 0.484 513 Y N -1.575 118.663 120.300 -0.103 0.000 2.562 513 Y HA 0.420 4.959 4.550 -0.018 0.000 0.345 513 Y C -2.389 173.426 175.900 -0.141 0.000 1.045 513 Y CA -2.697 55.252 58.100 -0.252 0.000 1.028 513 Y CB 1.110 39.243 38.460 -0.545 0.000 1.297 513 Y HN -0.221 nan 8.280 nan 0.000 0.463 514 P HA 0.068 nan 4.420 nan 0.000 0.268 514 P C -2.598 174.822 177.300 0.200 0.000 1.208 514 P CA -0.862 62.300 63.100 0.102 0.000 0.777 514 P CB 0.048 31.817 31.700 0.114 0.000 0.875 515 P HA -0.040 nan 4.420 nan 0.000 0.264 515 P C 0.777 178.193 177.300 0.192 0.000 1.183 515 P CA 0.036 63.235 63.100 0.165 0.000 0.763 515 P CB 0.305 32.066 31.700 0.101 0.000 0.807 516 L N 4.433 125.763 121.223 0.177 0.000 2.127 516 L HA -0.179 4.151 4.340 -0.017 0.000 0.211 516 L C 2.129 179.003 176.870 0.007 0.000 1.089 516 L CA 1.979 56.856 54.840 0.062 0.000 0.757 516 L CB -1.388 40.688 42.059 0.029 0.000 0.899 516 L HN 0.437 nan 8.230 nan 0.000 0.434 517 A N -0.797 122.043 122.820 0.034 0.000 2.070 517 A HA -0.188 4.122 4.320 -0.017 0.000 0.220 517 A C 1.608 179.196 177.584 0.006 0.000 1.159 517 A CA 1.834 53.880 52.037 0.014 0.000 0.656 517 A CB -0.755 18.259 19.000 0.023 0.000 0.800 517 A HN 0.638 nan 8.150 nan 0.000 0.453 518 N N -0.919 117.797 118.700 0.026 0.000 2.279 518 N HA 0.267 4.997 4.740 -0.017 0.000 0.226 518 N C 0.939 176.455 175.510 0.011 0.000 1.126 518 N CA -0.093 52.969 53.050 0.021 0.000 0.846 518 N CB 0.048 38.559 38.487 0.041 0.000 1.050 518 N HN 0.516 nan 8.380 nan 0.000 0.502 519 I N 0.388 120.941 120.570 -0.028 0.000 2.315 519 I HA -0.392 3.767 4.170 -0.017 0.000 0.251 519 I C 1.655 177.724 176.117 -0.081 0.000 1.125 519 I CA 1.565 62.813 61.300 -0.086 0.000 1.392 519 I CB 0.286 38.154 38.000 -0.220 0.000 1.065 519 I HN 0.191 nan 8.210 nan 0.000 0.424 520 Q N 0.768 120.530 119.800 -0.065 0.000 2.020 520 Q HA -0.277 4.053 4.340 -0.017 0.000 0.202 520 Q C 2.043 178.019 176.000 -0.040 0.000 0.982 520 Q CA 2.372 58.141 55.803 -0.057 0.000 0.838 520 Q CB -0.388 28.323 28.738 -0.045 0.000 0.899 520 Q HN 0.719 nan 8.270 nan 0.000 0.423 521 E N -0.029 120.158 120.200 -0.022 0.000 2.106 521 E HA -0.150 4.189 4.350 -0.017 0.000 0.192 521 E C 1.895 178.493 176.600 -0.002 0.000 0.984 521 E CA 1.482 57.875 56.400 -0.011 0.000 0.806 521 E CB -0.334 29.365 29.700 -0.002 0.000 0.750 521 E HN 0.137 nan 8.360 nan 0.000 0.458 522 V N 1.546 121.467 119.914 0.012 0.000 2.343 522 V HA -0.262 3.848 4.120 -0.017 0.000 0.247 522 V C 2.453 178.552 176.094 0.009 0.000 1.051 522 V CA 2.040 64.361 62.300 0.035 0.000 1.036 522 V CB -0.465 31.418 31.823 0.100 0.000 0.654 522 V HN 0.324 nan 8.190 nan 0.000 0.451 523 S N 0.007 115.690 115.700 -0.029 0.000 2.368 523 S HA -0.105 4.355 4.470 -0.017 0.000 0.225 523 S C 1.938 176.505 174.600 -0.054 0.000 1.030 523 S CA 1.314 59.474 58.200 -0.067 0.000 0.999 523 S CB -0.264 62.864 63.200 -0.120 0.000 0.844 523 S HN 0.398 nan 8.310 nan 0.000 0.459 524 I N 2.788 123.334 120.570 -0.041 0.000 2.226 524 I HA -0.141 4.019 4.170 -0.017 0.000 0.245 524 I C 1.925 178.034 176.117 -0.014 0.000 1.100 524 I CA 1.199 62.481 61.300 -0.030 0.000 1.374 524 I CB -1.545 36.440 38.000 -0.025 0.000 1.057 524 I HN 0.272 nan 8.210 nan 0.000 0.413 525 N N 1.042 119.739 118.700 -0.006 0.000 2.188 525 N HA -0.086 4.643 4.740 -0.017 0.000 0.184 525 N C 2.003 177.515 175.510 0.002 0.000 1.018 525 N CA 1.092 54.144 53.050 0.004 0.000 0.858 525 N CB -0.150 38.343 38.487 0.010 0.000 0.989 525 N HN 0.373 nan 8.380 nan 0.000 0.426 526 I N 1.023 121.587 120.570 -0.008 0.000 2.252 526 I HA -0.207 3.952 4.170 -0.017 0.000 0.245 526 I C 2.305 178.406 176.117 -0.027 0.000 1.102 526 I CA 0.812 62.100 61.300 -0.020 0.000 1.385 526 I CB -0.260 37.721 38.000 -0.031 0.000 1.064 526 I HN 0.047 nan 8.210 nan 0.000 0.414 527 A N 1.173 123.975 122.820 -0.030 0.000 1.877 527 A HA -0.183 4.127 4.320 -0.017 0.000 0.216 527 A C 2.288 179.886 177.584 0.023 0.000 1.186 527 A CA 1.503 53.528 52.037 -0.020 0.000 0.620 527 A CB -0.833 18.150 19.000 -0.029 0.000 0.822 527 A HN 0.363 nan 8.150 nan 0.000 0.443 528 I N -0.922 119.667 120.570 0.031 0.000 2.208 528 I HA -0.279 3.881 4.170 -0.017 0.000 0.245 528 I C 2.527 178.685 176.117 0.067 0.000 1.097 528 I CA 1.713 63.050 61.300 0.061 0.000 1.363 528 I CB -0.205 37.823 38.000 0.047 0.000 1.051 528 I HN 0.165 nan 8.210 nan 0.000 0.413 529 K N 0.516 120.943 120.400 0.044 0.000 2.026 529 K HA -0.104 4.205 4.320 -0.017 0.000 0.208 529 K C 1.944 178.589 176.600 0.075 0.000 1.048 529 K CA 1.169 57.486 56.287 0.050 0.000 0.929 529 K CB -0.580 31.933 32.500 0.020 0.000 0.713 529 K HN 0.087 nan 8.250 nan 0.000 0.439 530 V N 0.406 120.344 119.914 0.039 0.000 2.343 530 V HA -0.271 3.839 4.120 -0.017 0.000 0.247 530 V C 2.386 178.552 176.094 0.119 0.000 1.051 530 V CA 2.283 64.613 62.300 0.050 0.000 1.036 530 V CB -0.786 31.009 31.823 -0.046 0.000 0.654 530 V HN 0.562 nan 8.190 nan 0.000 0.451 531 T N -0.545 114.076 114.554 0.111 0.000 2.746 531 T HA -0.244 4.096 4.350 -0.017 0.000 0.267 531 T C 1.762 176.589 174.700 0.211 0.000 1.039 531 T CA 2.047 64.243 62.100 0.160 0.000 1.142 531 T CB -0.254 68.751 68.868 0.228 0.000 0.866 531 T HN 0.654 nan 8.240 nan 0.000 0.444 532 E N -0.841 119.465 120.200 0.177 0.000 2.110 532 E HA -0.119 4.221 4.350 -0.017 0.000 0.193 532 E C 1.892 178.582 176.600 0.149 0.000 0.988 532 E CA 1.290 57.783 56.400 0.156 0.000 0.804 532 E CB -0.295 29.470 29.700 0.107 0.000 0.745 532 E HN 0.702 nan 8.360 nan 0.000 0.458 533 Y N 1.447 121.770 120.300 0.037 0.000 2.181 533 Y HA -0.183 4.367 4.550 0.000 0.000 0.288 533 Y C 1.935 177.833 175.900 -0.004 0.000 1.146 533 Y CA 1.304 59.411 58.100 0.012 0.000 1.164 533 Y CB -0.140 38.315 38.460 -0.010 0.000 0.982 533 Y HN -0.065 nan 8.280 nan 0.000 0.515 534 L N -1.465 119.745 121.223 -0.022 0.000 2.056 534 L HA -0.244 4.085 4.340 -0.017 0.000 0.207 534 L C 2.106 178.817 176.870 -0.265 0.000 1.078 534 L CA 1.504 56.238 54.840 -0.176 0.000 0.749 534 L CB -0.786 41.195 42.059 -0.129 0.000 0.901 534 L HN 0.231 nan 8.230 nan 0.000 0.433 535 Y N -0.307 119.910 120.300 -0.137 0.000 2.200 535 Y HA -0.196 4.337 4.550 -0.029 0.000 0.290 535 Y C 2.667 178.462 175.900 -0.176 0.000 1.137 535 Y CA 1.059 59.065 58.100 -0.156 0.000 1.163 535 Y CB -0.336 38.050 38.460 -0.123 0.000 0.988 535 Y HN 0.118 nan 8.280 nan 0.000 0.518 536 A N 0.088 122.901 122.820 -0.013 0.000 1.978 536 A HA -0.195 4.114 4.320 -0.017 0.000 0.220 536 A C 1.651 179.139 177.584 -0.160 0.000 1.170 536 A CA 1.846 53.835 52.037 -0.079 0.000 0.636 536 A CB -0.497 18.456 19.000 -0.079 0.000 0.810 536 A HN 0.471 nan 8.150 nan 0.000 0.448 537 N N -0.701 117.830 118.700 -0.282 0.000 2.251 537 N HA 0.132 4.862 4.740 -0.017 0.000 0.217 537 N C -0.426 174.959 175.510 -0.209 0.000 1.124 537 N CA 0.145 53.023 53.050 -0.286 0.000 0.843 537 N CB 0.301 38.492 38.487 -0.494 0.000 1.024 537 N HN 0.233 nan 8.380 nan 0.000 0.501 541 F N 1.066 120.935 119.950 -0.134 0.000 2.688 541 F HA 0.304 4.829 4.527 -0.003 0.000 0.310 541 F C 1.277 177.153 175.800 0.127 0.000 1.098 541 F CA -0.288 57.720 58.000 0.013 0.000 1.228 541 F CB 0.659 39.673 39.000 0.022 0.000 1.042 541 F HN 0.550 nan 8.300 nan 0.000 0.557 542 R N 2.380 123.020 120.500 0.234 0.000 2.370 542 R HA 0.074 4.403 4.340 -0.017 0.000 0.309 542 R C -1.172 175.319 176.300 0.319 0.000 1.059 542 R CA 0.008 56.273 56.100 0.275 0.000 0.981 542 R CB -0.380 30.072 30.300 0.253 0.000 0.972 542 R HN 0.370 nan 8.270 nan 0.000 0.437 543 Y N 4.143 124.529 120.300 0.143 0.000 2.468 543 Y HA 0.712 5.250 4.550 -0.020 0.000 0.342 543 Y C -2.320 173.617 175.900 0.062 0.000 1.021 543 Y CA -2.471 55.684 58.100 0.092 0.000 1.079 543 Y CB 0.956 39.467 38.460 0.083 0.000 1.226 543 Y HN 0.472 nan 8.280 nan 0.000 0.460 544 P HA 0.161 nan 4.420 nan 0.000 0.278 544 P C -1.192 176.072 177.300 -0.061 0.000 1.266 544 P CA -0.606 62.539 63.100 0.076 0.000 0.807 544 P CB 1.346 33.065 31.700 0.032 0.000 1.094 545 E N 1.123 121.244 120.200 -0.132 0.000 2.324 545 E HA 0.170 4.509 4.350 -0.017 0.000 0.271 545 E C -1.918 174.396 176.600 -0.476 0.000 1.028 545 E CA -1.656 54.461 56.400 -0.472 0.000 0.890 545 E CB -0.003 29.366 29.700 -0.551 0.000 1.004 545 E HN 0.234 nan 8.360 nan 0.000 0.431 546 P HA 0.001 nan 4.420 nan 0.000 0.271 546 P C 0.278 177.379 177.300 -0.331 0.000 1.218 546 P CA -0.182 62.644 63.100 -0.456 0.000 0.780 546 P CB 0.831 32.131 31.700 -0.668 0.000 0.901 547 E N 0.985 121.073 120.200 -0.187 0.000 2.015 547 E HA -0.146 4.194 4.350 -0.017 0.000 0.191 547 E C 0.145 176.682 176.600 -0.104 0.000 0.991 547 E CA 1.332 57.654 56.400 -0.130 0.000 0.802 547 E CB -0.066 29.587 29.700 -0.078 0.000 0.759 547 E HN 0.474 nan 8.360 nan 0.000 0.447 548 D N 0.167 120.531 120.400 -0.061 0.000 2.443 548 D HA 0.081 4.711 4.640 -0.017 0.000 0.221 548 D C 0.360 176.672 176.300 0.019 0.000 1.097 548 D CA -0.178 53.810 54.000 -0.020 0.000 0.865 548 D CB 0.913 41.715 40.800 0.003 0.000 1.034 548 D HN -0.251 nan 8.370 nan 0.000 0.511 549 K N 2.394 122.800 120.400 0.010 0.000 2.103 549 K HA -0.042 4.268 4.320 -0.017 0.000 0.207 549 K C 1.816 178.501 176.600 0.142 0.000 1.048 549 K CA 1.328 57.668 56.287 0.088 0.000 0.930 549 K CB -0.250 32.293 32.500 0.071 0.000 0.716 549 K HN 0.469 nan 8.250 nan 0.000 0.444 550 A N 0.912 123.780 122.820 0.080 0.000 1.877 550 A HA -0.230 4.080 4.320 -0.017 0.000 0.216 550 A C 2.136 179.757 177.584 0.061 0.000 1.186 550 A CA 1.931 54.005 52.037 0.062 0.000 0.620 550 A CB -0.436 18.585 19.000 0.035 0.000 0.822 550 A HN 0.290 nan 8.150 nan 0.000 0.443 551 K N -1.961 118.478 120.400 0.065 0.000 2.097 551 K HA -0.171 4.139 4.320 -0.017 0.000 0.205 551 K C 1.929 178.577 176.600 0.081 0.000 1.050 551 K CA 1.430 57.749 56.287 0.054 0.000 0.938 551 K CB -0.367 32.160 32.500 0.045 0.000 0.718 551 K HN 0.506 nan 8.250 nan 0.000 0.442 552 Y N 1.123 121.419 120.300 -0.008 0.000 2.114 552 Y HA -0.272 4.271 4.550 -0.012 0.000 0.282 552 Y C 1.758 177.665 175.900 0.011 0.000 1.165 552 Y CA 1.697 59.797 58.100 -0.000 0.000 1.148 552 Y CB -0.399 38.061 38.460 0.001 0.000 0.972 552 Y HN -0.155 nan 8.280 nan 0.000 0.504 553 V N 0.520 120.408 119.914 -0.044 0.000 2.323 553 V HA -0.258 3.852 4.120 -0.017 0.000 0.244 553 V C 2.236 178.261 176.094 -0.114 0.000 1.041 553 V CA 2.236 64.456 62.300 -0.134 0.000 1.025 553 V CB -0.584 31.241 31.823 0.002 0.000 0.656 553 V HN 0.292 nan 8.190 nan 0.000 0.451 554 K N -0.030 120.337 120.400 -0.055 0.000 2.147 554 K HA -0.171 4.138 4.320 -0.017 0.000 0.205 554 K C 2.051 178.613 176.600 -0.063 0.000 1.049 554 K CA 1.429 57.687 56.287 -0.048 0.000 0.936 554 K CB -0.140 32.345 32.500 -0.025 0.000 0.722 554 K HN 0.558 nan 8.250 nan 0.000 0.446 555 E N 0.270 120.425 120.200 -0.075 0.000 2.274 555 E HA -0.101 4.238 4.350 -0.017 0.000 0.194 555 E C 1.250 177.795 176.600 -0.092 0.000 0.996 555 E CA 0.627 56.984 56.400 -0.072 0.000 0.840 555 E CB 0.185 29.854 29.700 -0.053 0.000 0.772 555 E HN 0.183 nan 8.360 nan 0.000 0.491 556 R N 0.889 121.305 120.500 -0.140 0.000 2.427 556 R HA 0.052 4.382 4.340 -0.017 0.000 0.262 556 R C 0.151 176.413 176.300 -0.063 0.000 0.943 556 R CA 0.067 56.092 56.100 -0.126 0.000 1.081 556 R CB 0.567 30.728 30.300 -0.232 0.000 1.166 556 R HN 0.032 nan 8.270 nan 0.000 0.534 557 T N -2.175 112.350 114.554 -0.048 0.000 2.817 557 T HA 0.112 4.451 4.350 -0.017 0.000 0.293 557 T C -0.237 174.489 174.700 0.044 0.000 0.964 557 T CA -0.794 61.305 62.100 -0.001 0.000 1.085 557 T CB 1.161 70.016 68.868 -0.021 0.000 0.921 557 T HN 0.218 nan 8.240 nan 0.000 0.502 558 W N 3.261 124.502 121.300 -0.099 0.000 2.181 558 W HA 0.482 5.131 4.660 -0.018 0.000 0.335 558 W C 0.271 176.726 176.519 -0.106 0.000 1.310 558 W CA -0.495 56.789 57.345 -0.101 0.000 1.226 558 W CB 0.518 29.902 29.460 -0.125 0.000 1.155 558 W HN 0.704 nan 8.180 nan 0.000 0.565 559 R N 1.866 121.875 120.500 -0.817 0.000 2.803 559 R HA 0.282 4.612 4.340 -0.017 0.000 0.276 559 R C 0.919 176.435 176.300 -1.307 0.000 0.978 559 R CA 0.004 55.658 56.100 -0.744 0.000 0.939 559 R CB 1.760 31.782 30.300 -0.464 0.000 1.179 559 R HN 0.474 nan 8.270 nan 0.000 0.472 560 S N 0.599 115.834 115.700 -0.774 0.000 2.593 560 S HA 0.073 4.533 4.470 -0.017 0.000 0.217 560 S C -0.174 174.120 174.600 -0.510 0.000 0.966 560 S CA -0.250 57.571 58.200 -0.631 0.000 0.914 560 S CB -0.164 62.910 63.200 -0.210 0.000 0.776 560 S HN 0.511 nan 8.310 nan 0.000 0.523 561 E N 1.568 121.488 120.200 -0.466 0.000 2.373 561 E HA 0.147 4.487 4.350 -0.017 0.000 0.267 561 E C -0.603 175.816 176.600 -0.303 0.000 1.032 561 E CA -0.463 55.717 56.400 -0.366 0.000 0.889 561 E CB 0.277 29.831 29.700 -0.244 0.000 0.984 561 E HN 0.532 nan 8.360 nan 0.000 0.425 562 Y N 1.012 121.225 120.300 -0.145 0.000 2.578 562 Y HA -0.039 4.500 4.550 -0.017 0.000 0.339 562 Y C 1.053 176.887 175.900 -0.110 0.000 1.231 562 Y CA 0.182 58.207 58.100 -0.126 0.000 1.461 562 Y CB 0.637 39.024 38.460 -0.122 0.000 1.323 562 Y HN 0.302 nan 8.280 nan 0.000 0.590 563 D N 0.579 121.042 120.400 0.105 0.000 2.268 563 D HA 0.107 4.737 4.640 -0.017 0.000 0.249 563 D C -0.742 175.585 176.300 0.044 0.000 1.008 563 D CA -0.497 53.528 54.000 0.041 0.000 0.939 563 D CB 1.910 42.730 40.800 0.033 0.000 1.170 563 D HN 0.344 nan 8.370 nan 0.000 0.468 564 S N 0.458 116.179 115.700 0.036 0.000 2.548 564 S HA 0.200 4.660 4.470 -0.017 0.000 0.277 564 S C 0.919 175.551 174.600 0.053 0.000 1.315 564 S CA -0.491 57.733 58.200 0.040 0.000 1.050 564 S CB 0.204 63.426 63.200 0.036 0.000 0.918 564 S HN 0.320 nan 8.310 nan 0.000 0.497 565 L N 4.879 126.144 121.223 0.070 0.000 2.769 565 L HA 0.333 4.663 4.340 -0.017 0.000 0.240 565 L C -0.062 176.852 176.870 0.074 0.000 1.163 565 L CA -0.090 54.802 54.840 0.087 0.000 0.962 565 L CB -0.030 42.113 42.059 0.141 0.000 1.258 565 L HN 0.481 nan 8.230 nan 0.000 0.513 566 L N 2.366 123.627 121.223 0.063 0.000 2.416 566 L HA 0.201 4.531 4.340 -0.017 0.000 0.272 566 L C -1.488 175.413 176.870 0.053 0.000 1.161 566 L CA -1.452 53.420 54.840 0.052 0.000 0.845 566 L CB 0.312 42.400 42.059 0.048 0.000 1.119 566 L HN -0.027 nan 8.230 nan 0.000 0.464 567 P HA 0.044 nan 4.420 nan 0.000 0.274 567 P C -1.002 176.344 177.300 0.076 0.000 1.231 567 P CA -0.514 62.618 63.100 0.053 0.000 0.790 567 P CB 0.752 32.471 31.700 0.031 0.000 0.951 568 D N 1.342 121.810 120.400 0.112 0.000 2.359 568 D HA 0.157 4.786 4.640 -0.017 0.000 0.250 568 D C -0.613 175.839 176.300 0.254 0.000 1.264 568 D CA 0.068 54.181 54.000 0.189 0.000 0.911 568 D CB 0.054 40.987 40.800 0.222 0.000 1.056 568 D HN -0.058 nan 8.370 nan 0.000 0.499 569 V N 5.897 125.929 119.914 0.197 0.000 2.435 569 V HA 0.526 4.635 4.120 -0.017 0.000 0.290 569 V C -0.493 175.741 176.094 0.232 0.000 1.030 569 V CA -0.614 61.740 62.300 0.091 0.000 0.881 569 V CB 0.932 32.762 31.823 0.012 0.000 0.983 569 V HN 0.436 nan 8.190 nan 0.000 0.445 570 Y N 0.927 121.241 120.300 0.023 0.000 2.565 570 Y HA 0.643 5.183 4.550 -0.017 0.000 0.330 570 Y C -0.668 175.268 175.900 0.060 0.000 1.150 570 Y CA -1.200 56.931 58.100 0.052 0.000 1.055 570 Y CB 0.996 39.507 38.460 0.086 0.000 1.337 570 Y HN 0.537 nan 8.280 nan 0.000 0.457 571 E N 1.524 121.822 120.200 0.164 0.000 2.349 571 E HA 0.141 4.480 4.350 -0.017 0.000 0.265 571 E C -1.302 175.502 176.600 0.339 0.000 1.064 571 E CA -0.686 55.779 56.400 0.108 0.000 0.886 571 E CB 0.878 30.632 29.700 0.089 0.000 1.036 571 E HN 0.556 nan 8.360 nan 0.000 0.413 572 W N 3.928 125.248 121.300 0.034 0.000 2.338 572 W HA 0.237 4.886 4.660 -0.017 0.000 0.307 572 W C -1.363 175.187 176.519 0.053 0.000 1.167 572 W CA -2.287 55.099 57.345 0.068 0.000 1.208 572 W CB -0.353 29.124 29.460 0.028 0.000 1.228 572 W HN 0.472 nan 8.180 nan 0.000 0.499 573 P HA 0.000 nan 4.420 nan 0.000 0.216 573 P CA 0.000 63.173 63.100 0.122 0.000 0.800 573 P CB 0.000 31.741 31.700 0.068 0.000 0.726